smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCC/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C/CCCC(=O)O1 169292833 MWTCCFSVIGUOIH-VOFJZBQJSA-N 318.457 4.879 30 1 DJEF Cc1ccc(N(CC#N)Cc2ccc(Cl)cc2Cl)cc1 473113017 HHEAGXSRPYKXCM-UHFFFAOYSA-N 305.208 4.832 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CC2)cc1C 587899889 GUOAUKCHAWBSGU-UHFFFAOYSA-N 321.807 4.612 30 1 DJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C[C@@H](O)C(=O)C32CC2)C1 2356417568 FKMBPACXEJUJAW-DHLLDYARSA-N 316.485 4.515 30 1 DJEF CCCCO/N=C1/CCCCCCCCCCC(=O)NCC1 103209189 CLRHRWKDEJPBIL-JZJYNLBNSA-N 310.482 4.580 30 1 DJEF N#Cc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980507 XHHNHZKCNHTKRE-IBGZPJMESA-N 322.839 4.520 30 1 DJEF C=CCc1ccc(C#Cc2cc(Cl)ccc2OC)nc1Cl 587910428 AJIZOTNRMUDXJU-UHFFFAOYSA-N 318.203 4.525 30 1 DJEF C=C[C@@]1(Cc2ccccc2)c2cc(OC)ccc2CCN1C(C)C 962094833 XVNWHNFCXRPIGN-JOCHJYFZSA-N 321.464 4.586 30 1 DJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC1=CC(=O)OC1 2356413575 FBMJKNILYWOPNL-UHFFFAOYSA-N 316.441 4.848 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CCO[C@H]1O 2356521024 HELSLPPFBNDURG-SOAMZJECSA-N 302.458 4.616 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CCC(C)=CCO 2356632225 XPOXMCZWWZPWDK-RLLQIKCJSA-N 306.490 4.619 30 1 DJEF O=C1C(=Cc2cccc(O)c2)CCCC1=C1SCCCS1 2356819712 FEJMLVAEBHAGOD-UHFFFAOYSA-N 318.463 4.610 30 1 DJEF C=CC[C@@]1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O 1645428 ZKNFDJZITOUUHS-NRFANRHFSA-N 315.372 4.524 30 1 DJEF CCCCCC/C=C\C=C\C=C\[C@@H]1OC(=O)CC/C=C\C[C@@H]1O 238750363 YHSIMUQNXIQUIR-DOVGFMMESA-N 318.457 4.638 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]1(O)CC/C(C)=C/CO 238755930 XPOXMCZWWZPWDK-LAGUHMGCSA-N 306.490 4.619 30 1 DJEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@H]2C(C)(C)CCC[C@]21C 2356551102 QNIUYBRZAVVKNV-QVHQYWGISA-N 308.506 4.697 30 1 DJEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@H]2OC 2356768234 LHAUUSNCPOYKMQ-PLSULTGPSA-N 324.464 4.586 30 1 DJEF Cc1ccc(N(O)C(=O)/C=C/c2ccc3ccccc3c2)cc1 28109733 MXCQZPFMNOZXSH-UKTHLTGXSA-N 303.361 4.584 30 1 DJEF in-vivo C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC=O)[C@H](CC[C@@H]1C)[C@H]32 2356734949 LRROLTVIMJUAAP-UJPCIWJBSA-N 315.501 4.722 30 1 DJEF N#Cc1ccn2c(-c3ccccc3)c(-c3ccccc3)c(CO)c2c1 13859735 CTJIANKNANXEMK-UHFFFAOYSA-N 324.383 4.637 30 1 DJEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CC(=O)CC(C)C)C[C@@H]12 14679146 KSTIKZQCKBKJKQ-QHERXFFYSA-N 304.474 4.970 30 1 DJEF biogenic CC(C)c1cccc(C(C)C)c1NC(=O)/N=C1\CCCN1C 135877901 NXTILYNRUHWDRG-KNTRCKAVSA-N 301.434 4.589 30 1 DJEF C=CCn1c(O)c(N=NC(=O)OC(C)(C)C)c2ccccc21 299813301 KNJZGHCVUYMSHA-UHFFFAOYSA-N 301.346 4.552 30 1 DJEF C=C[C@](C)(O)CCC=C(C)CCC=C1C[C@@H](C=C(C)C)OC1=O 2356661008 PWVATQFEMUUBJD-QUCCMNQESA-N 318.457 4.638 30 1 DJEF C=CC(C)(C)c1cc2cc(CC=C(C)C)c(OC)cc2oc1=O 15263542 ITCYTGAJOJILCW-UHFFFAOYSA-N 312.409 4.774 30 1 DJEF biogenic,in-vitro CCCCC[C@H](O)/C=C/C#CCCCCCCCCC(=O)O 26577195 OLZWZHUOCMHZIC-QCUIPMNBSA-N 308.462 4.693 30 1 DJEF C/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C 26731810 LPAJYMDESNIZEN-LSDHQDQOSA-N 320.436 4.970 30 1 DJEF Cc1cccc([C@H](O)[C@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705249 PRMBUCYJPSIBJB-BHDDXSALSA-N 316.400 4.836 30 1 DJEF C=CCOc1ccc2c(Nc3cccc(OC)c3)ccnc2c1 1857572476 GUISAULTMVEBAL-UHFFFAOYSA-N 306.365 4.552 30 1 DJEF N#Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1 95592414 DYWIALGSZUWFNZ-UHFFFAOYSA-N 318.401 4.510 30 1 DJEF C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@]2(C)CCC(=O)O 14508598 HTOAHNGZMIHCSH-UZLBHIALSA-N 314.425 4.605 30 1 DJEF biogenic C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 33831112 LNWOKEZJIRLIDO-MCHVSEEESA-N 320.473 4.567 30 1 DJEF biogenic,in-vitro CCCCCCCCCc1ccc(CNCCCC(=O)O)cc1 36178161 NEAYDTITWAMODK-UHFFFAOYSA-N 319.489 4.934 30 1 DJEF CCCCCCCCNc1ncc(-c2ccc(OC)cc2)[nH]1 72111423 OYVYKXMLVMSDDH-UHFFFAOYSA-N 301.434 4.858 30 1 DJEF C=C[C@@]1(C)CCC2=C(C1)[C@H](OC)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CO 473089047 KATLQTRPSLOZCL-NXNFSMPISA-N 318.501 4.883 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cc(-c2ccccc2)no1 587900086 LDWLLEXEHATQHB-UHFFFAOYSA-N 323.779 4.598 30 1 DJEF C=C1CC[C@H](C(C)=CC=CC(C)(C)O)CC=C(C)CC[C@@H]1O 2356423282 TWEFEKORHLJVCL-MOPGFXCFSA-N 304.474 4.704 30 1 DJEF CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2C[C@@H](O)C(C)=CCC1 2356424708 SVRJISCYOWOJGJ-AQNXPRMDSA-N 304.474 4.944 30 1 DJEF CCCCCCCC[C@](C)(O)CCc1oc(C)c(C)c(=O)c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c1cccc(Nc2nc3ccccc3c3occc23)c1 5597194 PHLZTBMCHHIBOJ-WSDLNYQXSA-N 317.348 4.923 30 1 DJEF N#Cc1ccc(Oc2ccc(-c3ccccn3)cc2O)c(Cl)c1 29060894 CSJXWYZNRAVKKT-UHFFFAOYSA-N 322.751 4.772 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(F)c1Cl 587914969 JQGNXKZXVWMXCI-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3C[C@H]1CC[C@@H]2C#N 1772608901 QAOFFMPLTCFECC-CALFIEGDSA-N 301.474 4.530 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C 2356496499 WLZMZARRLMIMRW-KKVAFCGZSA-N 318.457 4.775 30 1 DJEF CCc1ccc(/C(O)=C/C=N/c2ccc(OC)cc2OC)cc1 104698488 OFIWBIVOFSSNJV-HZSIQRQJSA-N 311.381 4.568 30 1 DJEF Cc1ccc(/C=N\CCNc2ccnc3cc(Cl)ccc23)cc1 1772599795 KISYKNFNKIGEAK-BKUYFWCQSA-N 323.827 4.728 30 1 DJEF C=C[C@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2)C[C@H]1C(=C)C 15169108 DAVHDEXYPFPIDG-TXJVSEOTSA-N 304.474 4.657 30 1 DJEF biogenic COc1ccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2CCC#N)cc1 61942425 MQGFOMWJWDSZCC-LAUBAEHRSA-N 318.420 4.510 30 1 DJEF C[C@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169340776 HUXVXDBDSQREEC-DDWICBSJSA-N 320.436 4.709 30 1 DJEF COc1ccc(C)cc1Oc1ccc(C#N)c(C(F)(F)F)c1 38207596 CSJBXXQQAHUMKJ-UHFFFAOYSA-N 307.271 4.686 30 1 DJEF Oc1ccc(C(=Nc2cccc(Cl)c2)c2ccc(O)cc2)cc1 169310329 JZYCMXQTCPCMIE-UHFFFAOYSA-N 323.779 4.920 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@@]12C 2356449272 HGMGJEFSKVQLJY-PJBUMPDVSA-N 306.490 4.715 30 1 DJEF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 2356528667 DAAUGGLPOJTNDZ-UUXHPUJUSA-N 302.458 4.986 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238737029 SNMGJTHIWYSOSX-HFHLTBSCSA-N 318.457 4.775 30 1 DJEF CC(C)c1ccc(O)c2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@]21C 2356419409 RIRYTDSIVDSPCY-RLLQIKCJSA-N 300.442 4.725 30 1 DJEF C=C[C@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1=O 15168636 YCXYYSOMBUICDN-SBCNTATESA-N 304.474 4.922 30 1 DJEF CC(C)Sc1oc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N 45290884 KPCULYSZIGMOGW-UHFFFAOYSA-N 321.785 4.670 30 1 DJEF CCCCCC/C=C/C=C/[C@@H]1CCC[C@H]2CC[C@@H](O)[C@H](C)N12 102192847 BWYKUGCLFVUKMC-PFAWIIGSSA-N 305.506 4.836 30 1 DJEF C[C@H](CC[C@@H]1C(=NO)CC[C@@H]2C(C)(C)CCC[C@@]12C)CC(=O)O 2356479783 DHAJYQBEQORBKS-UMHPPVOVSA-N 323.477 4.950 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CC[C@@H]2O[C@@]2(C)CCC=C(C)[C@@H](O)C1 2356531641 HHMNSEUJBOVFCF-FYQPLNBISA-N 304.474 4.944 30 1 DJEF C=C1CC[C@@H]2CCc3coc(c3C2(C)C)CC(C)=C[C@@H](O)C1 299807604 JVNAZMDBBAYMLF-SJORKVTESA-N 300.442 4.709 30 1 DJEF N#Cc1ccc2c(C(=O)c3cccc(C(F)(F)F)c3)coc2c1 587278967 XZAGIIXBWNJDHU-UHFFFAOYSA-N 315.250 4.554 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1 587965432 SSJURENBCTXCOP-UHFFFAOYSA-N 323.827 4.927 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)cc(F)c3[nH]2)cc1 587966774 XHNXTWSBCCMDKY-SREVYHEPSA-N 314.747 4.560 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356623443 HZIPQMQRBXJVNO-JXXFODFXSA-N 318.457 4.775 30 1 DJEF CC1(C)CCC[C@]2(C)C3=C(C[C@](C)([C@@H]4CO4)CC3)C(=O)C[C@H]12 15167068 CGGITVRBERXNTD-PIKOESSRSA-N 302.458 4.677 30 1 DJEF biogenic C/C=C(\NC(=O)CCCCCCCCCCCCC)C(=O)O 43322220 RFLSSWPYALHVIU-XRVIQIRUSA-N 311.466 4.792 30 1 DJEF CCCCCCCCc1ccc(CCN2CCC(=O)CC2)cc1 103275320 ZDRHVXPCOCDFAE-UHFFFAOYSA-N 315.501 4.797 30 1 DJEF CC[C@H](C)/C=C/[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O 299846722 ZZZFQVVLXDQCSN-ZCKSSPOOSA-N 306.446 4.775 30 1 DJEF C/C(=N\O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 299871387 YISFYHHZOGXGCD-WSDLNYQXSA-N 303.365 4.631 30 1 DJEF Cc1ccc(O[C@@H](C)C(=O)c2coc3cc(C#N)ccc23)c(C)c1 587278814 MAFQWSJAEMHGNO-AWEZNQCLSA-N 319.360 4.572 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1O 587903277 YTZNQCNNVHHDDK-UHFFFAOYSA-N 308.764 4.607 30 1 DJEF C=CCc1cccc2nc(C[C@@H](C)c3cccc(OC)c3)[nH]c12 587932487 USVWDAHQKGEPEX-CQSZACIVSA-N 306.409 4.646 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)([C@H]4CO4)C=C3C(=O)C[C@H]12 2356528614 AZVDGFALOQJRGB-ZHVNMTGZSA-N 302.458 4.533 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356584709 PUWSLGIIKGDKAD-XLSPSMHOSA-N 320.473 4.567 30 1 DJEF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@H]12 2356735063 UDVZMOTUBCVGTA-NDLGOLERSA-N 304.474 4.634 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCc1ccoc1 15156341 SFLYEWVKFHGVIX-JIKAWYKTSA-N 302.458 4.982 30 1 DJEF biogenic CCCCCC#CCC#CCC#CCC#CCCCCCC(=O)O 38789031 VRQJCBQYXJISJK-UHFFFAOYSA-N 324.464 4.786 30 1 DJEF Oc1ccc(C(=Nc2ccccc2Cl)c2ccc(O)cc2)cc1 169310326 KCIOZMOTULBIRT-UHFFFAOYSA-N 323.779 4.920 30 1 DJEF in-vitro C=C[C@](C)(O)CC[C@]1(C)C2=C(C(=O)C[C@H]1C)C(C)(C)CCC2 2356390526 FWFBZUUFTXXPIW-UAOJZALGSA-N 304.474 4.826 30 1 DJEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](C1)C(=O)C[C@H]1C(C)(C)CCC[C@@]12C 2356445942 UDWJCUSHQNQZOK-FTJQACKJSA-N 302.458 4.579 30 1 DJEF CC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1 2356604187 QZCKPOBOJACALN-MNUAXYBXSA-N 308.462 4.613 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/CO 43510030 FSLWKIHHQUNBQK-DBHWQBRNSA-N 304.474 4.683 30 1 DJEF CC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253634566 FCLHZVTXXAVKHH-JBMZCYHKSA-N 314.469 4.724 30 1 DJEF C#Cc1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 586879238 FVTYVKAWSHFXSG-UHFFFAOYSA-N 324.383 4.790 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C3CC3)n[nH]c2c1 587907103 DMIRHKQKYDTQQH-UHFFFAOYSA-N 322.795 4.502 30 1 DJEF CCCCCCCCCCCC1=C(O)C(=O)C=C(OCC)C1=O 44387225 BKAZNQWWINLHDW-UHFFFAOYSA-N 322.445 4.792 30 1 DJEF biogenic,in-vitro C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC=C(C)C 238751237 XVPDOCBZABKZFW-YKXHTNLXSA-N 302.458 4.842 30 1 DJEF COc1ccc2nc(C)cc(NN=C/C=C/c3ccccc3)c2c1 299859972 ZJVGPBCQMZGCKX-LHQULTAUSA-N 317.392 4.663 30 1 DJEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2cc(F)ccc12 587633683 JVZXCNXDQLONBS-UHFFFAOYSA-N 309.731 4.980 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2nn(C(C)C)cc2c1 587908868 KFAMZOPOKKCRLX-UHFFFAOYSA-N 324.811 4.679 30 1 DJEF CCCCCC=CC[C@@H]1O[C@H]1C=C[C@@H]1CC=CCCCC(=O)O1 2356441289 MWTCCFSVIGUOIH-FHWLQOOXSA-N 318.457 4.879 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C[C@@H]3O[C@@]3(C)CC[C@H]21 2356550101 KZKCIAUBLOUTEW-CJGGRQNCSA-N 302.458 4.842 30 1 DJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 36375089 YGILXMANNHJYJZ-OVQXPAHQSA-N 320.473 4.569 30 1 DJEF CCCCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O 42879109 VOFUNXSVMNTEOA-CVEARBPZSA-N 320.454 4.861 30 1 DJEF FC(F)(F)c1cccc2c(N/N=C\c3ccccc3)ccnc12 64622106 SGTYJDCVPXUVRH-JJFYIABZSA-N 315.298 4.700 30 1 DJEF CCCCCCCCCCCCC1[S@@](=O)CCC[S@@]1=O 71295270 MCCWRXWFPQWOFN-WOJBJXKFSA-N 320.564 4.525 30 1 DJEF CCN(CC)CCC/N=C1/CC(C)(C)c2cc(Cl)ccc2N1 96908684 HIVFAGONXYMEDS-UHFFFAOYSA-N 321.896 4.564 30 1 DJEF C=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@H]1O 101542282 XVLUZPKWCBLGKQ-NIYLOASJSA-N 302.458 4.746 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C#N)CCC2)c1 587904378 KMQSAFXAHKWIOD-UHFFFAOYSA-N 321.807 4.694 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@H]2C=CC(C)(C)O)C[C@H]1C(=C)C 2356572148 QDXZCFUUHCMBCE-CAVMOMJPSA-N 304.474 4.656 30 1 DJEF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)C(=O)C2)C(=O)O 2356652180 SEPSUUZKLHYARD-VZYKRBATSA-N 318.457 4.775 30 1 DJEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1 13483573 DGUGLZYULGVSIZ-DHZHZOJOSA-N 308.377 4.633 30 1 DJEF biogenic,in-vivo Cc1ccc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc1 39175237 HOELZWJVNXCWMP-JIBZRZDWSA-N 304.389 4.921 30 1 DJEF C/C(=C\C(=O)O)CC[C@@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C 238769648 WLZMZARRLMIMRW-SSMFIEESSA-N 318.457 4.775 30 1 DJEF C=C1CC/C=C(\C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@H]1O 238778584 BPCYMUXHHKFEGG-MCZIAJGYSA-N 302.458 4.746 30 1 DJEF C=CCCCCCCC[C@@H]1C(=O)O[C@@H]1CCc1csc(C)n1 263614663 QPEJTGSPTXRHOD-DLBZAZTESA-N 321.486 4.842 30 1 DJEF in-vitro C=C(CO)[C@@H]1CC=C(C)CCC=C(C)CCC=C(C)C[C@H]1O 2356797325 NUFIFAFPYCJMKU-VQTJNVASSA-N 304.474 4.705 30 1 DJEF C=C(CO)[C@H]1CC/C(C)=C/CC/C(C)=C/C/C=C(\C)[C@H](O)C1 5922184 LVXDRCSHBHXOGT-ZVRPMZRQSA-N 304.474 4.705 30 1 DJEF C=CCn1c(O)c(/N=N\c2ccccc2[N+](=O)[O-])c2ccccc21 6073584 CTLMZTCCWILBGS-HNENSFHCSA-N 322.324 4.857 30 1 DJEF N#C[C@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)c(Cl)n1 95872993 SBEYCALFZTWYEU-SNVBAGLBSA-N 314.669 4.548 30 1 DJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCCCC4)CC3)c2c1 100890129 YZKLJGLONSPZAX-QAQDUYKDSA-N 307.441 4.552 30 1 DJEF C=CCOc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O 103201543 QBOBKRWVSBZTEP-UHFFFAOYSA-N 318.328 4.771 30 1 DJEF O[C@@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705225 PYUCAQBTSSUIIJ-PWRODBHTSA-N 302.373 4.527 30 1 DJEF CC1(C)CCC[C@H](C#N)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587503904 JDOGVVTWSGFPFR-QVKFZJNVSA-N 323.436 4.619 30 1 DJEF N#Cc1ccc(-c2csc(-c3cccc4cccnc34)n2)cc1 587921758 XFKXTBBXXFAOGD-UHFFFAOYSA-N 313.385 4.897 30 1 DJEF COc1ccc2c(c1C(=O)/C=C/c1ccccc1)OC(C)(C)C=C2 198315171 NDDWDLMAKORIRX-PKNBQFBNSA-N 320.388 4.776 30 3 DJEF CCCCCCCC/C=C/C(=O)NCCc1ccc(OC)cc1 36294790 WHWQEVQBWRYYLL-ZHACJKMWSA-N 317.473 4.661 30 1 DJEF in-vivo Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1 64415670 HZOQZBDSPKHUAC-UHFFFAOYSA-N 307.369 4.820 30 1 DJEF COc1cccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)c1 473090760 PCSRSYFPEVTDPK-GHRIWEEISA-N 320.388 4.958 30 1 DJEF Cc1ccc(/C=C/c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1F 587146785 WLSDUWDERGMMLC-SNAWJCMRSA-N 311.747 4.706 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 2356476280 GUSAEAVUMKCIQK-ZRSLWSEBSA-N 302.458 4.842 30 1 DJEF C=C[C@](C)(O)CC=C1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356633432 YIHUQJJOSHTVNJ-XFWGSAIBSA-N 306.490 4.617 30 1 DJEF CCCCCC/C=C\C=C/C=C/[C@@H]1OC(=O)CC/C=C\C[C@H]1O 140337418 YHSIMUQNXIQUIR-JDFMUQJQSA-N 318.457 4.638 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)c(C)[nH]c12 587911895 WSJCUQANILBJPE-UHFFFAOYSA-N 309.796 4.847 30 1 DJEF C=C1CC[C@@H](C(C)C)C=C[C@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356427226 SOCRUWBAQPJTHY-WTGUMLROSA-N 304.474 4.800 30 1 DJEF CCO/N=C/COc1ccc(Oc2c(C)ccc(C)c2C)cc1 103286860 ZBQWVEUKXDFNIY-UDWIEESQSA-N 313.397 4.805 30 1 DJEF CCC[C@H](C)C[C@H](C)/C=C(C)/C=C(\C)C1=C(C)C(=O)[C@@](C)(O)O1 200216810 KZLGFUZEKMOLGG-MTNOHMLPSA-N 320.473 4.923 30 1 DJEF CC[C@@H](OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905867 LFKXUAZFGYOBLT-GOSISDBHSA-N 314.812 4.846 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c2ccccc12 587910180 NGANDSVCBOSARY-UHFFFAOYSA-N 317.775 4.773 30 1 DJEF C=CCc1cccc2nc([C@@H]3CCc4ccc(OC)cc4C3)[nH]c12 587944931 AYBSJVFNILPDGZ-MRXNPFEDSA-N 318.420 4.573 30 1 DJEF O=C1CCC(=Nc2cc(Cl)c(O)c(Cl)c2)c2ccccc21 936070264 OQAQIZUKXROORY-UHFFFAOYSA-N 320.175 4.796 30 1 DJEF in-vitro CCCCCC[C@@H]1[C@H](CO)C[C@H]2CC3=C(C)C(=O)C[C@]31C2(C)C 2356358349 ZMYXZEXZPSFFAN-ZGPJWRFFSA-N 318.501 4.907 30 1 DJEF CC(C)=CCC[C@]1(C)C=CC[C@]2(C)O[C@H]2CCC(CO)=CC1 2356483459 KUZQLAIQYSJYPN-ZCNNSNEGSA-N 304.474 4.946 30 1 DJEF CCCc1cc(C(C)=O)c(O)c(CCC)c1OCCCCC#N 13650601 SUUNBESIFYUDEU-UHFFFAOYSA-N 317.429 4.572 30 1 DJEF C=CCN(CC=C)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1 26574953 VRNFGNXKGCVWKG-IRLDBZIGSA-N 303.449 4.807 30 1 DJEF C/C1=C\CC(=O)/C(C)=C/[C@H]2[C@H](CC[C@@H](C)CC(=O)C1)C2(C)C 141243598 HVUQARQVJLOZSN-WWDXOQLFSA-N 302.458 4.890 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(CCc3ccccc3Cl)nc2c1 587060041 ZGOLFGHNMFKYEY-UHFFFAOYSA-N 316.191 4.527 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587188306 PLEOVFPTRUTNNF-SNVBAGLBSA-N 315.298 4.876 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2cccnc12 587911723 OPBQJIHFFHUELC-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CCC/C(CC)=N/Nc1nc(-c2ccc(OC)cc2)cs1 1857747546 VACMTUMURSEGEJ-QGOAFFKASA-N 303.431 4.797 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)c(F)c3)C2)cc1 36389365 NGXSKFNBSAOQTF-MRXNPFEDSA-N 310.368 4.673 30 3 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 34375331 HYXULMWPHCMLGR-BEUFEYIVSA-N 320.473 4.855 30 1 DJEF C#Cc1cccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)c1 586879710 IWUJAGDJRFGKFL-UHFFFAOYSA-N 324.383 4.790 30 1 DJEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NO)[C@H]2C)cc1 4185805 WRAFTAVDGKMKAB-VAKZPMALSA-N 322.452 4.791 30 1 DJEF C=C[C@@]1(C)CC[C@H](C2=CC[C@@H](C(C)(C)O)OC2)C[C@@H]1C(=C)C 165697818 DAVHDEXYPFPIDG-NFBUACBFSA-N 304.474 4.657 30 1 DJEF CC1=CC[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 299806805 UOOSOJLICIHJEA-FFGOWVMKSA-N 302.458 4.842 30 1 DJEF CCCn1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587909404 VKFAZJXSTVNZDS-UHFFFAOYSA-N 324.811 4.508 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c2ccccc12 587909930 CYVYWCLNYFJREJ-UHFFFAOYSA-N 320.775 4.714 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(S)c1 587918748 HKWMSKWJASGEBA-UHFFFAOYSA-N 309.217 4.691 30 1 DJEF CC1=CC(=O)C[C@@]2(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@H]12 2356626543 BQQIWANTQQHPOM-YVWKXTFCSA-N 302.458 4.602 30 1 DJEF CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(C=O)CCC[C@]21C 14410634 XQQXJHFHNIHWNU-UAFMIMERSA-N 300.442 4.510 30 1 DJEF biogenic C=C[C@](C)(O)CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 100781137 XVULBTBTFGYVRC-QVHQYWGISA-N 308.506 4.697 30 1 DJEF endogenous,in-man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c3cc(/C=C/c4ccccc4)ccc3N2CCC1=O 13580684 QAVWUNVDFXKYFK-BQYQJAHWSA-N 315.416 4.856 30 1 DJEF C=C[C@](C)(O)/C=C/C=C(\C)[C@H](CC=C(C)C)C(=O)O/C(C)=C\C 238751232 BSTMIPZTLFNOOS-VYWAVLTOSA-N 318.457 4.865 30 1 DJEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2cccc(F)c12 587633812 MXLXLCVOABXNFU-UHFFFAOYSA-N 309.731 4.980 30 1 DJEF COc1ccc(Cl)cc1C#Cc1coc2ccnc(Cl)c12 587911253 BIGPZVHWUCNCDW-UHFFFAOYSA-N 318.159 4.543 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccccc1C(F)(F)F 587913827 JYPZZJSSRNEEAU-UHFFFAOYSA-N 324.729 4.962 30 1 DJEF C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)CCC=C(C)CCC=C(C)C[C@H]1O 2356653241 HKKRCLYBYAFSQW-ZGXWSNOMSA-N 304.474 4.944 30 1 DJEF O=C1C=C(c2ccc(-c3ccccc3)cc2)c2ccccc2C1=O 13443918 WDKVIAGARBFBNO-UHFFFAOYSA-N 310.352 4.551 30 1 DJEF C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 16958298 OKZJJNGCIWTGDK-SLDRDFCHSA-N 323.396 4.568 30 1 DJEF CCCCCC/C=C\CCCC[C@@H]1C[C@H](C(=O)O)C=C[C@H]1CN 85505933 SCBPSBITISVKFQ-MOZIWPGPSA-N 321.505 4.925 30 1 DJEF biogenic,in-vitro C=C(C)[C@H]1C[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1 238774969 REZWVJDBCVAQGX-MZQBJAKYSA-N 304.474 4.944 30 1 DJEF Cc1c([C@@H](C)S)nc2cccc3c2c1-c1ccccc1C3=O 587209400 OZGQJOOKXNDHNS-LLVKDONJSA-N 305.402 4.745 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@]12C 2356449270 HGMGJEFSKVQLJY-DAUOMPHXSA-N 306.490 4.715 30 1 DJEF C=C(C)C=Cc1c(OC)ccc2c1O[C@@H](c1ccccc1)CC2=O 2356611117 KBXVDKBRENFYNS-HXUWFJFHSA-N 320.388 4.991 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3F)C2)cc1 36389358 WVLZUCRQANXVJQ-OAHLLOKOSA-N 310.368 4.673 30 3 DJEF Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CC[P+](C)(C)C)O2 3930393 CGZNPABCYYQGEF-SFHVURJKSA-O 309.410 4.698 30 1 DJEF C=C1C[C@@]23C=C[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 100780463 CZTZKVUEUYRGFD-SLBIIXIFSA-N 300.442 4.816 30 1 DJEF endogenous,in-man C=C[C@@](C)(O)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 43735504 XVULBTBTFGYVRC-QQXMDYFESA-N 308.506 4.697 30 1 DJEF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356537816 GWKZXAJFRNHXRS-HNXXTFFGSA-N 311.469 4.588 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@H]2O[C@@]2(C)CCC(C)=CCC1 2356790901 GDSSWAUZMYSHTF-NSHGMRRFSA-N 316.441 4.633 30 1 DJEF C=C1CC[C@@H]2C[C@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C 5742266 JASABNKRQAFMNO-UKRRQHHQSA-N 306.409 4.556 30 1 DJEF C=CC/N=C/N1CCC(C(c2ccccc2)c2ccccc2)CC1 27626449 MPQVMACQVLARLI-PTGBLXJZSA-N 318.464 4.745 30 1 DJEF CCCCCCCC1=NO[C@@H](CCCC[C@H]2CCC(=O)O2)C1 49881920 WGPVEAKKOYOGNW-IRXDYDNUSA-N 309.450 4.758 30 1 DJEF O=C1C(Nc2ccccc2)=C/C(=N/c2ccccc2)c2ccccc21 105432142 QOTVFAGFCXDHJR-ATJXCDBQSA-N 324.383 5.000 30 1 DJEF N#Cc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)NCC2 114980504 XHHNHZKCNHTKRE-LJQANCHMSA-N 322.839 4.520 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1cccc1 587902517 GNSNNECVSNKONB-UHFFFAOYSA-N 307.780 4.539 30 1 DJEF C=C(C)C1=CC=C(C)CCC=C(C)CC[C@@H](O)[C@](C)(O)CC1 2356403410 HRWKDFWXYPOTOE-WOJBJXKFSA-N 304.474 4.848 30 1 DJEF N=C1C[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 64548388 CRBYJOZOUQSGCF-IRXDYDNUSA-N 317.388 4.569 30 1 DJEF CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C=O)CCC[C@]21C 96085992 RIRYTDSIVDSPCY-SXLOBPIMSA-N 300.442 4.725 30 1 DJEF in-vitro C=CCC[C@]1(CCC)c2cccc(Br)c2CCN1C 963279849 JTIPGAUEYFEFFW-QGZVFWFLSA-N 322.290 4.899 30 1 DJEF C=CC[C@@]1(C)OC=Cc2nc3cc(Cl)c(Cl)cc3nc21 7992274 YLDXYLIQAXCEES-OAHLLOKOSA-N 307.180 4.729 30 1 DJEF CC(C)[C@]1(O)C=C2C(=O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC1 14411205 SWTZTWQASUSBIY-WSTLGDPDSA-N 304.474 4.515 30 1 DJEF biogenic COc1ccc(/C(O)=C/C=N/c2cccc3cccnc23)cc1 104699026 LWSJVRUPYPUTIH-AACLHPOFSA-N 304.349 4.545 30 1 DJEF FC(F)(F)c1cccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c12 587089348 BFPKXKXYFVASKZ-QMMMGPOBSA-N 320.595 4.505 30 1 DJEF Cc1ccc(NC2(c3nc4ccc(C#N)cc4[nH]3)CCCC2)cc1 587237542 SOOQJIZPNMUNAL-UHFFFAOYSA-N 316.408 4.624 30 1 DJEF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC[C@@]2(C)O[C@H]2CC1 2356396255 GCXSPVMCGBNBTM-HROONELDSA-N 306.490 4.858 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@@H]2C=CC(C)(C)O)C[C@H]1C(=C)C 2356572150 QDXZCFUUHCMBCE-OIGVQNGMSA-N 304.474 4.656 30 1 DJEF C[C@]12CCC(=NO)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=NO)CC[C@H]12 2356681464 VSOSHXRSNPGDSE-MLXPSGHXSA-N 318.461 4.690 30 1 DJEF C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1 40425349 RVFUOFXZGZMHQW-FXONDUCNSA-N 303.406 4.927 30 1 DJEF C=C[C@]1(C)CC[C@H](C(=CC[C@H]2OC2(C)C)CO)C[C@H]1C(=C)C 2356326095 UUDIZKUYUQLCEC-WOGUSJMUSA-N 304.474 4.657 30 1 DJEF CC(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC1 33953780 FSLMGODKGHHERM-FRCNGJHJSA-N 314.425 4.782 30 1 DJEF CC(C)(C(=O)/C=C/c1ccccc1)C(=O)/C=C/c1ccccc1 103191692 WITXTXQIXXAMJS-WXUKJITCSA-N 304.389 4.578 30 1 DJEF Cc1nc(C#Cc2ccc(-c3cccc(Cl)c3C)nc2)cs1 169698707 RFVZQKBECFOCQL-UHFFFAOYSA-N 324.836 4.875 30 1 DJEF N#Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1C(F)(F)F 587025371 JGUBKGIEQPQMQJ-UPHRSURJSA-N 319.311 4.685 30 1 DJEF COc1cc(/C=C/C(=O)c2cccc(Cl)c2Cl)ccc1O 1857629019 MTUPZCHLMUANHV-FNORWQNLSA-N 323.175 4.604 30 1 DJEF C=C[C@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(=O)CC(C)C 2356551318 ZRAJVUKKOQZPOA-ICSRJNTNSA-N 322.489 4.964 30 1 DJEF Cc1coc2c1C(=O)C(=O)C1=C2[C@@]2(C)CCCC(C)(C)[C@H]2CC1 2356604584 AGNCAZXZPUDAFT-XCLFUZPHSA-N 312.409 4.733 30 1 DJEF O=C1/C(=C/c2ccccc2)CCCCC[C@H]1CN1CCCCC1 42887818 MEIJXJCXFKLINN-UETJRYKRSA-N 311.469 4.705 30 1 DJEF CCCCCCCCOC1=C(C)C(=O)c2ccccc2C1=O 43300385 YNSOWGRRCQTCKI-UHFFFAOYSA-N 300.398 4.717 30 1 DJEF C=C1CC[C@H](/C(C)=C/C=C/C(C)(C)O)C/C=C(\C)CC[C@@H]1O 238776863 TWEFEKORHLJVCL-KBXWPETPSA-N 304.474 4.704 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(OC(C)C)cc2[nH]1 587067376 WXUZVZKHZBQJQT-UHFFFAOYSA-N 324.811 4.712 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(C)=O)cc2c1 587907373 KRCGLSNFKJDUMJ-UHFFFAOYSA-N 324.763 4.697 30 1 DJEF CCCCCCC=C[C@@H]1C=CC(=O)[C@H]1CC=C[C@H]1CCC(=O)O1 2356428038 VEGRLDHKUHAFHZ-SQNIBIBYSA-N 316.441 4.536 30 1 DJEF CC1=C/C(=C2/CC(c3ccco3)=Nc3ccccc3N2)C(=O)C=C1 100572753 JFAXNKPZYJYPLO-SAPNQHFASA-N 316.360 4.555 30 3 DJEF COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2CCC#N)cc1 61942427 MQGFOMWJWDSZCC-UTKZUKDTSA-N 318.420 4.510 30 1 DJEF N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S 95592008 TZDGNRUZWSBGLH-UHFFFAOYSA-N 318.401 4.510 30 1 DJEF C/C1=C\[C@H](O)C/C(C)=C/CC(=O)/C(C)=C/[C@H]2[C@@H](CC1)C2(C)C 238772667 OQTLYSXEGAWSHV-MDYRNKDISA-N 302.458 4.602 30 1 DJEF CC[C@H]1[C@@H](O)C[C@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255241919 MZRQDJIOSWSMMU-QGVNFLHTSA-N 316.485 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(COC(C)C)c1 587904483 NNGSCASNEKYOJE-UHFFFAOYSA-N 314.812 4.673 30 1 DJEF C=C[C@](C)(O)CCC=C(C)CCC=C1C[C@H](C=C(C)C)OC1=O 2356661007 PWVATQFEMUUBJD-ICSRJNTNSA-N 318.457 4.638 30 1 DJEF O=C([C@@H]1O[C@H]1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 5540281 OMIQGPLZYHXYBR-FAVSCLIXSA-N 316.828 4.565 30 1 DJEF C=C(CCC[C@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C)[C@H](O)CO 13430056 PBNDEBMSZVPZCM-QFHJOOASSA-N 310.522 4.945 30 1 DJEF biogenic CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc3[nH]ccc3c2)cc1 71316187 CIDVUXZPTSFUCN-YOYBCKCWSA-N 316.404 4.530 30 1 DJEF C=C1CC[C@@]2(O)C/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@H]1C2(C)C 95919354 AQGZLNVBNBLREN-YZLRNBCQSA-N 304.474 4.537 30 1 DJEF biogenic,in-vitro C=CCc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12 586887486 IQIRDDKPJIBLGJ-LAUBAEHRSA-N 300.405 4.663 30 1 DJEF Cc1ccc2c3c(c(CC#CC4CC4)cnc13)-c1ccccc1C2=O 587099370 GIHLRGSENKZHIF-UHFFFAOYSA-N 323.395 4.711 30 1 DJEF N#Cc1cccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)c1 653767931 VYUSWRPXHCFJHY-UHFFFAOYSA-N 317.369 4.624 30 1 DJEF C=C(C)[C@@H]1CC[C@H]2O[C@H]2[C@H]1c1c(O)cc(CCCCC)cc1O 1857600737 OILVFNZRSRZVGP-LMVHDODDSA-N 316.441 4.668 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1 2356411126 IIKVFKAVHHXLRJ-NSISKUIASA-N 300.442 4.810 30 1 DJEF C=CCSc1oc2cc(OC)ccc2c(=O)c1-c1ccccc1 13581367 YZZTYKVUXRHQEY-UHFFFAOYSA-N 324.401 4.747 30 1 DJEF O/N=C/c1ccc(-c2cccc(-c3ccc(/C=N/O)cc3)c2)cc1 26263185 UFAKASBQYCKCNN-JFMUQQRKSA-N 316.360 4.637 30 1 DJEF CCCCCCCCCCCCC[C@H]1N[C@H](C(=O)O)CS1 43967728 NCBJVRFMUPFLSP-HOTGVXAUSA-N 315.523 4.803 30 1 DJEF C=CCn1c(O)c(/N=N\C(=O)OC(C)(C)C)c2ccccc21 102728222 KNJZGHCVUYMSHA-ZCXUNETKSA-N 301.346 4.552 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(COC(C)C)cc1 587906139 RYEOSARXTBELOH-UHFFFAOYSA-N 314.812 4.673 30 1 DJEF C=C[C@H](C)CC[C@]1(O)[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356415460 LYXZAXWHUMPCJF-ORFRNNEJSA-N 308.506 4.697 30 1 DJEF CCOP(=O)(OCC)[C@H](CS)CCCc1ccccc1 1772573914 RHKOOINEHDMYOQ-HNNXBMFYSA-N 316.403 4.574 30 1 DJEF CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O 2356682888 ZDCBICFDQMVGFI-UHFFFAOYSA-N 324.420 4.890 30 1 DJEF Cc1ccc(C=CC=C2CCC(=C3SCCS3)C2=O)cc1 2356831639 JRENKOPDJWNXMQ-UHFFFAOYSA-N 314.475 4.989 30 1 DJEF CC(C)=CC(=O)/C=C(/C)[C@@H]1CCC=C(C)[C@@H]1C(=O)C=C(C)C 85853440 GRNCYISFIYONAW-OVJGFSSASA-N 300.442 4.976 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccncc2)cc1 587906541 JWWRVDJCJFZXMU-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)nc2c(C)cccc12 587911136 JZTGQRLNGAIACZ-UHFFFAOYSA-N 321.807 4.913 30 1 DJEF O=C1C=CC(=CC=C2C=CN(Cc3cccc(Cl)c3)C=C2)C=C1 1857537118 QJZNZJLSSWETOF-UHFFFAOYSA-N 321.807 4.731 30 1 DJEF CCCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356462221 KBHLNNQHHPFDSG-AEFFLSMTSA-N 310.478 4.920 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)O1 95914110 JICALWDNUXLSSY-MNRMEVMPSA-N 304.474 4.922 30 1 DJEF biogenic,in-vitro C=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@H](O)/C(C)=C\C[C@H]1O 140513625 NIOCAVKAQAULTR-BBYQRLDHSA-N 304.474 4.537 30 1 DJEF CC(C)=CCC[C@H](C=O)[C@@H]1CC[C@@H](C)c2c(O)cc(C)c(O)c21 238752906 KBJIVBHZGMNPEZ-BMFZPTHFSA-N 316.441 4.949 30 1 DJEF C(#Cc1nc2cccc(OCc3ccccc3)c2[nH]1)c1ccccc1 587953756 SMSSQVWNCVFGEA-UHFFFAOYSA-N 324.383 4.542 30 1 DJEF CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CCC[C@]3(CO3)[C@]2(C)CC[C@H]1C 2356524653 AHTWDRQYHUGSCT-LHDHZVESSA-N 320.473 4.809 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C 2356534383 ZIERSMJBWUDONC-HFJXXIIPSA-N 320.473 4.808 30 1 DJEF CCCc1sc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587919201 UXVUGDJIYXLYMY-UHFFFAOYSA-N 318.825 4.575 30 1 DJEF CCCCCCCC=CCC[C@H](O)[C@@H](N)Cc1ccccc1 2356800965 QIUSHFAEHPUWNI-PMACEKPBSA-N 303.490 4.614 30 1 DJEF C#CCN(C)CCSC1=Cc2ccccc2Oc2ccccc21 27549492 NYPWEODRIDLACY-UHFFFAOYSA-N 321.445 4.589 30 1 DJEF C=C1C(=O)S[C@H](CCCCCCCCCCC)[C@H]1C(=O)O 44430895 XBKCSFOKIGPHML-CABCVRRESA-N 312.475 4.806 30 1 DJEF CCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O 44430903 SQESBZKRQFLQIY-DLBZAZTESA-N 318.413 4.535 30 1 DJEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@H]1O 136850772 KBHLNNQHHPFDSG-RDBNGCDTSA-N 310.478 4.920 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)CC3=C[C@@H]12 38219637 QFFISLRYOUJXHE-HNJRGHQBSA-N 300.442 4.801 30 1 DJEF COc1cc2nc(-c3ccc(C)cc3)nc(N=[N+]=[N-])c2cc1OC 82158063 QOFQXBHUJSPLEJ-UHFFFAOYSA-N 321.340 4.564 30 1 DJEF N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCO3)cc1 653798384 HTYRCONGVMKUQO-UHFFFAOYSA-N 320.779 4.752 30 1 DJEF C=C1C[C@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)O)C[C@H]1CCC2=O 14620207 ZUYXVRQAXIJXPF-WOUAJJJCSA-N 316.441 4.529 30 1 DJEF biogenic CC(C)[C@H]1CC[C@]2(C)CC3=C(C(=O)C[C@@]3(C)O)[C@@H](C)CC[C@@H]12 71296582 NXIQEZUWFNXIFV-YRYMLKIGSA-N 304.474 4.515 30 1 DJEF COc1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1O 1857756671 QLGLTKZXLNQSTG-KGENOOAVSA-N 303.361 4.818 30 1 DJEF C=C1CC[C@H](C(C)=CC=CC(C)(C)O)CC=C(C)CC[C@H]1O 2356423285 TWEFEKORHLJVCL-RTBURBONSA-N 304.474 4.704 30 1 DJEF Cc1cccc(-c2nc(C=CC(=O)c3ccccc3O)cs2)c1 2356727268 LRQZKSQCAUFTNH-UHFFFAOYSA-N 321.401 4.720 30 1 DJEF N#Cc1ccc2sc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1 13581695 AYLZLUIAGWILQY-UHFFFAOYSA-N 321.445 4.601 30 1 DJEF CC[C@@H](c1ccc(Cl)c(Cl)c1)n1c(C#N)c[nH]c1=S 28355967 HEXATJYWSXHWDW-LBPRGKRZSA-N 312.225 4.724 30 1 DJEF CC1=C[C@@]2(CC#N)CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)O)[C@@H]2CC1 45351986 AELJMIMYNXKCJP-UFHDJZAFSA-N 315.457 4.934 30 1 DJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)CC[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356350543 DZSCGINFEOSNGD-WGDXFKRASA-N 300.486 4.970 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)CC=CC(C)(C)O 2356498898 MCEQOVLXWRHACQ-YQXATGRUSA-N 304.474 4.634 30 1 DJEF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C#N)CC[C@@H]12 29135374 BAWPMGLKMRLFCR-AJBNAHFZSA-N 309.453 4.950 30 1 DJEF CCCCCCCCCCOc1nc(Cl)nc2[nH]cnc12 95602123 ZJICNBWDMUJSAE-UHFFFAOYSA-N 310.829 4.526 30 1 DJEF C/C1=C\C=C(/C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1 169290561 NPSBLVCLWPSNIZ-AOCUKJFDSA-N 304.474 4.944 30 1 DJEF C#CCC1(c2nc3ccc4nc(C)ccc4c3[nH]2)CCCCC1 586880134 ZHICIIBLJHUWMW-UHFFFAOYSA-N 303.409 4.645 30 1 DJEF CC(C)(S)Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587208570 BWFSRWGUIKCWJT-UHFFFAOYSA-N 319.429 4.697 30 1 DJEF C=C[C@]1(C)C=C2CC[C@H](C(=C)C)[C@]3(C)CCC(=O)O[C@H](C1)[C@@H]23 2356798075 OVKXICDYTQTPGU-BDUQCRIQSA-N 300.442 4.823 30 1 DJEF O=C1C=C(c2cc(F)ccc2F)C[C@@H](c2ccc(F)cc2)C1 36389314 KKIVHFLRLGLVTK-GFCCVEGCSA-N 302.295 4.634 30 3 DJEF O=C[C@H](CCCCCCCC=CCCC(=O)O)[C@@H]1C=CCC1 2356366665 OFGSXASZSOQTLN-MSOLQXFVSA-N 306.446 4.919 30 1 DJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1[C@H](CC)CCOC 2356485812 UFSBKIDLLGCBLW-QBYKVAOYSA-N 322.489 4.913 30 1 DJEF CNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccc(O)cc1 36471355 BGCJDQNZYGXXTQ-LPYMAVHISA-N 318.376 4.576 30 1 DJEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1 200702982 FBMJKNILYWOPNL-GONBZBRSSA-N 316.441 4.848 30 1 DJEF C=C1CCC(=O)[C@H](C)CC[C@@H]2[C@@H]1C[C@@]2(C)CCC(=O)C(C)C 238745199 SMNZXLXIDCNTEY-WOCWXWTJSA-N 304.474 4.970 30 1 DJEF C=CCC(C)(C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1 587954376 RIOHKMDRCJAXKZ-UHFFFAOYSA-N 307.397 4.791 30 1 DJEF C=C[C@]1(C)c2ccc(C(C)C)cc2CC[C@@H]1C(C)(C)C(=O)O 2356706811 UFKWIFCLDSXXCE-YLJYHZDGSA-N 300.442 4.927 30 1 DJEF CC(C)=CCOc1ccccc1/C=C1\Oc2ccccc2C1=O 95579852 IGKXLSSHHPLUKY-UYRXBGFRSA-N 306.361 4.648 30 1 DJEF Cc1ccc(C2=C[C@H](c3ccccc3)C3=C(CCCC3=O)N2)cc1 102076626 QSCRKRBVAJLVEY-GOSISDBHSA-N 315.416 4.730 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@@](C)(CO)CCC[C@]12C 238741701 JYOVNNXXPXAUHB-ZGXWSNOMSA-N 306.490 4.619 30 1 DJEF C=C[C@@]1(C)CC[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 238768967 ZGKFTMLUFQESEH-XCZFOBESSA-N 306.490 4.858 30 1 DJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c1 587189036 XPYMSMUZUNRHST-LBPRGKRZSA-N 304.397 4.549 30 1 DJEF Fc1cc(F)cc(O/N=C/c2c(Cl)cccc2Cl)c1 13611143 PIEFECOHCLYTOV-CNHKJKLMSA-N 302.107 4.685 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)cc1C 587901145 WTVOIPVOBGGCNZ-UHFFFAOYSA-N 314.812 4.844 30 1 DJEF 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Cc1ccc(/C=C2\Oc3c(Cl)cc(Cl)cc3C2=O)cc1 1911582920 LQHKPKARBVMGDV-NSIKDUERSA-N 305.160 4.918 30 1 DJEF CC(C)=CCCC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O 2356618507 WVKJMOFCZSHXHM-UHFFFAOYSA-N 310.393 4.961 30 1 DJEF N#Cc1cc(F)cc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1 13860676 KRVNQLOXQIJQEY-UHFFFAOYSA-N 320.367 4.518 30 1 DJEF C=CC[C@]1(C)OC=Cc2nc3cc(Cl)c(Cl)cc3nc21 7992273 YLDXYLIQAXCEES-HNNXBMFYSA-N 307.180 4.729 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=N\c1ccccc1 17189400 AJKVSLUKBHCQIS-UNVJQIBHSA-N 321.420 4.623 30 1 DJEF Fc1ccc2[nH]c(C(F)(F)F)c(C(F)(F)F)c2c1Cl 587629780 HHBSGMRNGXNVMU-UHFFFAOYSA-N 305.580 4.998 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@@H](O)C1 2356580526 WRTAVCMHCGQYIV-FUMNGEBKSA-N 304.474 4.944 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@H]([C@@H](C)O)CCC[C@]12C 2356782143 CWQVSKCZTONNGB-LWASTNQWSA-N 306.490 4.617 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 169423021 YGILXMANNHJYJZ-AOCSJKNISA-N 320.473 4.569 30 1 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4.826 30 1 DJEF CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N\O)c2c1 28651275 BGTAHWFOXLKYGC-BKUYFWCQSA-N 322.408 4.994 30 1 DJEF CC(C)=CCC/C(C)=C/c1nc2cc(Cl)nc(C#N)c2[nH]1 587968789 UDAVJMGKPZMJKJ-YRNVUSSQSA-N 300.793 4.633 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@H]([C@H](C)CC(=O)CC(C)C)[C@H]2CC1 3934147 IOISPXYTXYWHAV-DLVXIWMQSA-N 304.474 4.970 30 1 DJEF biogenic C=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H]1O 15146542 WBINYYYURGZSDP-XTBNDYMZSA-N 306.490 4.617 30 1 DJEF Cc1ccc(NC[C@H]2CCC/C(=C\c3ccccc3)C2=O)cc1 98083094 NBMIKVASAZRYHX-YWXUCKCNSA-N 305.421 4.860 30 1 DJEF C/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC[C@@]3(C)O[C@H]3CC1)C2(C)C 103554090 YBDSELNXKDAMQU-UMRWYPATSA-N 306.490 4.858 30 1 DJEF biogenic,in-vitro COc1ccc([C@@H]2CC(O)=C/C(=N/c3ccccc3F)C2)cc1 103653562 HNQATFVEXRVAOO-OOJJEUIESA-N 311.356 4.926 30 1 DJEF CC1=CC[C@@]2(C)C(=O)C=C(C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356745303 QWVFFFTVHJYDDV-OXJNMPFZSA-N 302.458 4.746 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CC/C(C)=C/CO 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DJEF C=C[C@@]12CC[C@@H](O1)[C@](C)(CCC[C@@H](C)C(=O)CC=C(C)C)OC2 27883233 UBDGUERWSQNHRG-LMCOJAPRSA-N 320.473 4.611 30 1 DJEF Cc1c([C@](O)(CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887841 SXTWECOWSIZHQC-CQSZACIVSA-N 319.754 4.706 30 1 DJEF CCCCCCCCCCCCCCCC(=O)N(O)CCO 38156035 JNFUVFPPCCCIDB-UHFFFAOYSA-N 315.498 4.678 30 1 DJEF CCCOCc1cc(C#Cc2cc(Cl)ccc2OC)cs1 587918550 AFPHJEKPJAVGQH-UHFFFAOYSA-N 320.841 4.737 30 1 DJEF C=CCCCC[C@H](C)CCCC=CC#CCC[C@@H](OC)C(=O)O 2356638589 KHBWVVURFCWYNT-RBUKOAKNSA-N 320.473 4.979 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@H]2N=O 587907004 AOCDUTSTNJCAGI-QGZVFWFLSA-N 311.768 4.502 30 1 DJEF CCCCCCc1ccc2c3c1C(=O)C(=O)C(C)=C3OC=C2C 28565105 ISXPTAOQUJYNOY-UHFFFAOYSA-N 310.393 4.697 30 1 DJEF O=C(/C=C/c1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2 73198875 IDKQSHNPVGAKRX-HNQUOIGGSA-N 321.159 4.618 30 1 DJEF C=CCc1cccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12 587949968 GXIJKFJFVQMSDR-UHFFFAOYSA-N 322.452 4.777 30 1 DJEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=NO)CC[C@@]43C)[C@@H]1CCC2=NO 2356681466 VSOSHXRSNPGDSE-WZNAKSSCSA-N 318.461 4.690 30 1 DJEF C=C1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1cccs1 26015385 VYKZKBNUONGYPY-HXUWFJFHSA-N 318.397 4.823 30 1 DJEF Cc1cccc(N(C)C[C@@H]2CCC/C(=C\c3ccccc3)C2=O)c1 98085390 ZBCWYWNKKFFJFK-ZAQQZEBGSA-N 319.448 4.884 30 1 DJEF C=C1CC/C=C(/C)C/C=C2/[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O 169370926 NKHTWDHIBRDYEV-ZXEGAZAISA-N 302.458 4.602 30 1 DJEF CCCC/C(C)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 207410645 HSESQEJTIOQTDH-BOPFTXTBSA-N 318.402 4.696 30 1 DJEF CC[C@H]1[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 255241917 MZRQDJIOSWSMMU-KQFCJCSDSA-N 316.485 4.515 30 1 DJEF CCCCCCCCCCCCSc1nc(O)cc(O)n1 653819850 NICJIGQVBSYRHW-UHFFFAOYSA-N 312.479 4.901 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 2356621433 BGCBFCPMURPDPJ-HNULKUCHSA-N 302.458 4.842 30 1 DJEF C=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1O 15146544 WBINYYYURGZSDP-OJMDBKLWSA-N 306.490 4.617 30 1 DJEF COc1ccc(-c2csc(N/N=C3/CCC[C@@H](C)C3)n2)cc1 40430073 YVZXLXBAZVCFKA-NODXGKJPSA-N 315.442 4.797 30 1 DJEF CCCCCCCCc1ccc(CO[C@@H]2CN[C@@H](C)C2)cc1 96938572 NACVMHBXBDTLNT-PXNSSMCTSA-N 303.490 4.857 30 1 DJEF C=CC[C@@](C)(N)c1nc2c3ccccc3c3ccccc3c2[nH]1 587257634 IKLOGEOWPXHHJJ-HXUWFJFHSA-N 301.393 4.619 30 1 DJEF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC[C@]2(C)O[C@@H]2CC1 2356396257 GCXSPVMCGBNBTM-OIGVQNGMSA-N 306.490 4.858 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1CCC(C)=CCO 2356457619 VTXXXWGWPGFGDD-QKLQHJQFSA-N 304.474 4.683 30 1 DJEF C1=Nc2ccccc2/C1=C/NN=C1c2ccccc2-c2ccccc21 5031762 UMQMBWXJPUYVJS-CCEZHUSRSA-N 321.383 4.766 30 3 DJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)=O)CC[C@H]12 26646078 PXXHJWCVGKGOFV-HAFCQCOVSA-N 314.469 4.746 30 1 DJEF CC(C)=CCC[C@](C)(O)[C@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@H]12 38958373 CTLMPKXXSYQROQ-UMGGQSCQSA-N 304.474 4.826 30 1 DJEF Cc1cccc(Oc2ccc(OCCO/N=C/C(C)C)cc2)c1 103196693 GOLLDESYBBRFHW-XSFVSMFZSA-N 313.397 4.825 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C)cncc2c1 587907363 KKDPRMCEZIVWBI-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CCCCCCCCCCCCNn1nnc2ccccc21 1857600051 ZWNNGEGCWHDMRD-UHFFFAOYSA-N 302.466 4.896 30 1 DJEF CCOC(=O)[C@@]1(CC=C(C)CCC=C(C)C)CCC(=O)C=C1C 2356329154 VNMYXSABFRPRAN-FQEVSTJZSA-N 318.457 4.928 30 1 DJEF CCCCCCCCCC(=O)O/N=C/c1ccc(F)c(F)c1 43450584 JISPYYANAUAZTA-DEDYPNTBSA-N 311.372 4.983 30 1 DJEF Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2 53195016 MWIXIWILHMYRGD-UHFFFAOYSA-N 324.449 4.646 30 1 DJEF C=CCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1 87722271 FFQAJZBIBLZHMN-UYRXBGFRSA-N 321.424 4.616 30 1 DJEF CC(C)=CCOc1cccc(NC(=O)Nc2cccc(C#N)c2)c1 1772638443 OSYYGRLZSCYAHB-UHFFFAOYSA-N 321.380 4.547 30 1 DJEF C=CC(C)(C)c1cc2ccc(OC)c(C=CC(=C)C)c2oc1=O 2356387580 ZCHGCYXNSBHAEG-UHFFFAOYSA-N 310.393 4.855 30 1 DJEF CO/C(=N\c1nccs1)[C@H](c1ccc(Cl)cc1)C(C)C 45340305 HDRMLSKXRFARLT-SSICXYGWSA-N 308.834 4.913 30 1 DJEF C=CCc1[nH]c2ccc([C@H](C)CC)cc2c1NC(=O)OCC 587643308 SYGQFZNYKKGLJG-GFCCVEGCSA-N 300.402 4.978 30 1 DJEF C=C(CC(=O)O)C(=O)C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356337013 PWXUPSXCSMQJEY-MDYRTPRTSA-N 318.457 4.775 30 1 DJEF CC(C)=NOCc1ccc(-c2cc(-c3ccccc3)no2)cc1 3965625 AZYKTWVZDSATIF-UHFFFAOYSA-N 306.365 4.921 30 1 DJEF CC(C)c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 5963423 VNESWMGUGFPNPL-INIZCTEOSA-N 323.314 4.543 30 1 DJEF C=CC(C)(C)c1c2oc(C(=C)C)cc2c(O)c2ccc(=O)oc12 14441486 QSKJUCLGRZIBCC-UHFFFAOYSA-N 310.349 4.742 30 1 DJEF biogenic,in-vitro Cc1cc(/C=C/C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc(C)c1O 29052164 FLMOTUCGPJDWCT-KQQUZDAGSA-N 322.404 4.627 30 1 DJEF Cc1ccc(C/N=C(/N)Cc2ccc3ccccc3c2)c(C)c1 29410598 TUVXXOFMVZHULL-UHFFFAOYSA-N 302.421 4.557 30 1 DJEF COc1cccc(-c2csc(N/N=C3\CCCC[C@@H]3C)n2)c1 58592243 TXFHMWOTRVTEOD-OGAOFSLMSA-N 315.442 4.797 30 1 DJEF CC[C@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)OC 238732198 WXOURJJDULGFAF-BICMZETKSA-N 308.462 4.960 30 1 DJEF CCCOc1ccccc1C#Cc1cc(Cl)ccc1OC 587902330 CQTYLEVNCHDHCP-UHFFFAOYSA-N 300.785 4.537 30 1 DJEF C=C(CC(=O)O)C(=O)CC1=C(C)CC[C@H]2C(C)(C)CCC[C@@]12C 14619715 MQAVQJCOJUUCSP-PXNSSMCTSA-N 318.457 4.919 30 1 DJEF biogenic C=CC[C@@]1(C)Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21 28571617 PKGBEWOYERPSOO-HXUWFJFHSA-N 310.393 4.874 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@H]([C@@H](C)CC(=O)CC(C)C)[C@H]2CC1 38690010 IOISPXYTXYWHAV-ZCDKGFTFSA-N 304.474 4.970 30 1 DJEF CC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CC[C@H]1O 40848983 KICCHJDAKGMJKC-PRYOIWGKSA-N 310.437 4.631 30 1 DJEF CCCCC[C@@H]1/C=C/[C@@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1 153551432 XVEUTSYMDSLSBX-UUNSEDAESA-N 316.441 4.536 30 1 DJEF C=C1C(=O)N(c2ccccc2)N(C)[C@H]1CCCCCCCCC 299863623 LGPQPZWKIMFPID-IBGZPJMESA-N 314.473 4.946 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1 587176017 ZHNDLPFSZOYDSI-UHFFFAOYSA-N 311.703 4.640 30 1 DJEF CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C(=O)C[C@]3(C)O)[C@H](C)CC[C@H]12 2356419329 NXIQEZUWFNXIFV-MFIFYNPPSA-N 304.474 4.515 30 1 DJEF C=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C 26003097 ZGXOOIKEDLIYQX-UHFFFAOYSA-N 322.404 4.598 30 1 DJEF CCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C 38157513 YIYBCGDAIAESSK-PZJWPPBQSA-N 315.525 4.664 30 1 DJEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccccc2)cs1 95573943 RRODTNZTFJNDOG-XSFVSMFZSA-N 323.421 4.677 30 1 DJEF O=[S@](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705237 WMQZXFFCVVWIGR-TXTKFYIRSA-N 320.413 4.559 30 1 DJEF CCCCCCC/C=C\C(=O)/C=C\c1ccc(O)c(OC)c1 199855690 WTJRJJFXDZXSLU-ZRQQEUPBSA-N 302.414 4.900 30 1 DJEF CC(C)[C@@H]1C(=O)C2=C(C[C@@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 238789009 BRFBJSONCDIBSV-OGNFBWPZSA-N 304.474 4.515 30 1 DJEF C=CCc1cccc2nc(C[C@H](C)c3cccc(OC)c3)[nH]c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c1ccc(C(=O)/C=C/c2cccc(CC=C(C)C)c2)c(O)c1 28653798 NLPKMSVYFUJCRG-FMIVXFBMSA-N 322.404 4.806 30 1 DJEF C=CCc1cc(-c2ccc(OC)c(CC=C)c2)c(O)c(N(C)C)c1 72112950 LACCRQQZIFQVMO-UHFFFAOYSA-N 323.436 4.591 30 1 DJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCCCC4)CC3)c2c1 100805239 YZKLJGLONSPZAX-CALCHBBNSA-N 307.441 4.552 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]2(C)O1 238748358 POQLUTMXUBSNEN-GVLXGFFOSA-N 320.473 4.808 30 1 DJEF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]2CC[C@]2(C)O[C@H]2CC1 2356418801 WROMWYGCIZUROQ-XGXHKTLJSA-N 306.490 4.714 30 1 DJEF C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C\[C@@]2(C)CC[C@@H]1O2 238757229 SOCRUWBAQPJTHY-GHMAVLODSA-N 304.474 4.800 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]c(C3CC3)cc12 587911004 DLBIDNOFHKLYIC-UHFFFAOYSA-N 322.795 4.502 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccc2)ccn1 587913329 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304.474 4.705 30 1 DJEF CC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 299849700 SMHQTBXJLXZKNT-VXAANUECSA-N 314.469 4.724 30 1 DJEF C=CC[C@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991158 KKNSYXVYJKSWCA-LBPRGKRZSA-N 315.372 4.831 30 1 DJEF C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@H](O)C(C)(C)O 139773220 OXLHKFPTAXUBDP-CLCGKSRSSA-N 306.490 4.617 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)(C)C)cc1 587907083 DODBWXKZURKHQV-UHFFFAOYSA-N 314.812 4.926 30 1 DJEF CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2C2=CC(=O)CC[C@H]21 2356815308 CPUBGSFPXHYHTG-QUCCMNQESA-N 312.409 4.652 30 1 DJEF C/C(=N\O)c1cc2c(Sc3ccc(C)cc3)cncc2s1 13862340 OWLCNXXAKKVJLX-WOJGMQOQSA-N 314.435 4.954 30 1 DJEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1 27101945 PKQORSMQBGDDOJ-ZPMJSYDFSA-N 315.501 4.868 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC(=O)C[C@@]23C)O1 238759177 VYNOMUZYZAXYKN-QVHQYWGISA-N 304.474 4.922 30 1 DJEF N#Cc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1 587073317 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CCCCC[C@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 231931120 XVEUTSYMDSLSBX-QSKZXMGCSA-N 316.441 4.536 30 1 DJEF N#Cc1cc(Cl)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586883011 FFQLIFIZSCBBOC-JWXAPSBJSA-N 311.816 4.556 30 1 DJEF COc1cc(/C=C/C(=O)/C=C/c2ccc(C(C)C)cc2)ccc1O 653790988 YKNVUAHBPCLGEF-GNXRPPCSSA-N 322.404 4.820 30 1 DJEF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]2CC[C@@]2(C)O[C@@H]2CC1 2356418798 WROMWYGCIZUROQ-GPBSYSOESA-N 306.490 4.714 30 1 DJEF Cc1cc2c(O)c3c(c(O)c2o1)[C@@]1(C)CC=CC(C)(C)C1=CC3=O 13300219 IIOBFLRWFIJSIZ-FQEVSTJZSA-N 324.376 4.519 30 1 DJEF biogenic CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@]2(CC1=O)[C@@]3(C)C1CCCCC1 85549712 HZMIMSRVQGMDPS-XJLXEZPNSA-N 316.485 4.517 30 1 DJEF biogenic,in-vitro C=C(C)/C=C\c1c2c(c3oc(C)cc(=O)c3c1O)C=CC(C)(C)O2 195761140 BYAMJKPLAIUFKZ-SREVYHEPSA-N 324.376 4.581 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]2(C)C=C/C1=N\c1ccccc1 5811933 AJKVSLUKBHCQIS-CGDBJADTSA-N 321.420 4.623 30 1 DJEF CCCCCCCCCCCC[C@@H](OC(C)=O)C1=CC(=O)OC1 14243327 WLHQMYHUGGLPKA-GOSISDBHSA-N 324.461 4.712 30 1 DJEF investigational C[C@@](C#N)(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 95872985 GMICVSHOYQZMQN-CQSZACIVSA-N 310.706 4.583 30 1 DJEF CC1=CC[C@]2(CC1=O)[C@@H](C)CC[C@@H]2[C@H](C)CCC[C@H](C)C(=O)O 238782106 GUUZVDQTHMDHEH-SDKGRYJGSA-N 320.473 4.855 30 1 DJEF CCCCCC/C=C\CCCCC1=CC(=O)C=C(OC)C1=O 299851458 GQGALVIUUTXXJG-HJWRWDBZSA-N 304.430 4.682 30 1 DJEF C=C1CC[C@H]2CCc3coc(c3C2(C)C)CC(C)=C[C@@H](O)C1 13385181 JVNAZMDBBAYMLF-IRXDYDNUSA-N 300.442 4.709 30 1 DJEF biogenic CC(=O)C1=C(O)S[C@@](C)(C/C=C(/C)CCC=C(C)C)C1=O 100846072 WMGUACZKVTWELG-GKUQOKNUSA-N 308.443 4.502 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)O1 238771648 JJZSRKRSWWPWCJ-LFMXGZDGSA-N 306.490 4.714 30 1 DJEF CC[C@@H](OC)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904309 IEEPSLISRCRQSB-GOSISDBHSA-N 314.812 4.846 30 1 DJEF C=CC(C)=CC[C@H](C(C)=O)[C@]1(C)CCC[C@@](C)(CO)[C@@H]1C=C 2356519770 OTEFIMUKXOCZJU-FYQPLNBISA-N 304.474 4.705 30 1 DJEF CC1=CC[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC(=O)C(C)=CCC1 2356571987 MCJSLFXSJDGDHD-VAMGGRTRSA-N 304.474 4.826 30 1 DJEF C[Si](C)(C)C#Cc1ccccc1NC(=S)Nc1ccccc1 195431125 VIEUSFKLQYCDOU-UHFFFAOYSA-N 324.525 4.724 30 1 DJEF N#Cc1cnc(Nc2ccc3ccccc3c2)nc1-c1ccccc1 28819458 XOZOUVPLBSWHOC-UHFFFAOYSA-N 322.371 4.912 30 1 DJEF CC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253838931 FCLHZVTXXAVKHH-VUNYFTBYSA-N 314.469 4.724 30 1 DJEF COc1cc(C)c(C#Cc2cc(Cl)ccc2OC)cc1Cl 587900640 OGKSAWGBIXZFBO-UHFFFAOYSA-N 321.203 4.719 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2cc[nH]c12 587911863 VLLJPSNKUFIKOD-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 2356542072 SLMFLTPPPXRYHP-JRJVTICQSA-N 318.457 4.775 30 1 DJEF C=CC[C@H](O)[C@H](C)C[C@@H](C)CC[C@H](C)Cc1ccc(O)cc1 2356820903 FPIYXLOSNOSBBZ-LJCCNALRSA-N 304.474 4.950 30 1 DJEF C=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O 253666700 NKHTWDHIBRDYEV-SLFFLAALSA-N 302.458 4.602 30 1 DJEF COc1ccc(C(F)F)c(C#Cc2cc(Cl)ccc2OC)c1 587915067 RGXAWVNHQCYZNE-UHFFFAOYSA-N 322.738 4.695 30 1 DJEF C=C(C)[C@@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O 2356417497 CIDFXDBSTSSVAA-HAGHYFMRSA-N 304.474 4.944 30 1 DJEF COc1ccc(-c2csc(N/N=C3\CCC[C@H](C)C3)n2)cc1 28951729 YVZXLXBAZVCFKA-PGSLAOOBSA-N 315.442 4.797 30 1 DJEF CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]1O 49872130 LIBNBUULGCFJNR-ZWKOTPCHSA-N 311.510 4.717 30 1 DJEF in-vivo C=CCc1cccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c12 587067433 ZTXBVFQRCONCIX-UHFFFAOYSA-N 306.796 4.653 30 1 DJEF CC[C@@H](C#N)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905762 HNNXVXVDQSTDAA-HNNXBMFYSA-N 309.796 4.766 30 1 DJEF Cc1cc2c(cc1F)[C@@](CC#N)(c1ccc(C(C)C)cc1)NCC2 962296178 FFAKQZJGVRNJAD-OAQYLSRUSA-N 322.427 4.561 30 1 DJEF C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@@]3(C)O)[C@@]2(C)CCC(=O)C=C12 2356304612 VIOHBAKRYSSFFE-SKDWLDHCSA-N 316.485 4.515 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@@H]3O[C@]3(C)CC[C@@H]12 2356621432 BGCBFCPMURPDPJ-FLFBIERCSA-N 302.458 4.842 30 1 DJEF C=C(C)[C@H]1CCC(C)=CCCC(C)=CCCC(CO)=C[C@H]1O 2356789143 CYEXWMASUXHLDH-WOJBJXKFSA-N 304.474 4.705 30 1 DJEF N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1 49088080 YINRDLFCSLEOLX-UHFFFAOYSA-N 313.385 4.897 30 1 DJEF C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 85994368 IGGYEFVJKTZVIB-QDGKJQRMSA-N 304.474 4.970 30 1 DJEF in-man COc1ccc(-c2csc(N/N=C3/CCCC[C@H]3C)n2)cc1 101210217 DKRVVZCXRBUGBO-RILUTCLRSA-N 315.442 4.797 30 1 DJEF CCCCO/N=C1/CCCCCCCCCCC(=O)NCCC1 103167562 VGIPMDOKDOJYSS-UZYVYHOESA-N 324.509 4.970 30 1 DJEF CCC1=C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 136461100 HNNXUYBLCMXKEP-TYFMXVJSSA-N 312.453 4.644 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc1N 587900701 PTVPSGRHUCSUHP-UHFFFAOYSA-N 313.828 4.628 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@]1(C)[C@H]23 2356670714 ZOWGCPFSPASCRH-QBYKVAOYSA-N 300.442 4.823 30 1 DJEF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@](C)(C=O)CCC[C@@]12C 2356778688 BMTOUTMHFDTNPJ-AABGKKOBSA-N 304.474 4.827 30 1 DJEF O=C([C@@H]1O[C@@H]1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 5540280 OMIQGPLZYHXYBR-WNASQKBVSA-N 316.828 4.565 30 1 DJEF CCCCCCCCCCCC(=O)NCCc1ccc(O)cc1 43411428 SURPSADWFHLWNS-UHFFFAOYSA-N 319.489 4.972 30 1 DJEF CCCCCCCCCCc1cn(Cc2ccc(C#N)cc2)nn1 72181570 GSWXQVFUHCAPCN-UHFFFAOYSA-N 324.472 4.881 30 1 DJEF CC(C)=CC(=O)/C=C(\C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1 102945607 IIKVFKAVHHXLRJ-UWKUUESGSA-N 300.442 4.810 30 1 DJEF CC(=O)/C(C)=C/C=C/C=C/C=C/C=C/C=C/C=C/C/C=C/C(=O)O 238771629 ZDCBICFDQMVGFI-KDLRJGOUSA-N 324.420 4.890 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)F)cc1F 587914775 NUVYIGVFEQRPDW-UHFFFAOYSA-N 310.702 4.825 30 1 DJEF CCCCCCCCC[S@@](=O)CCCCCCCC(=O)O 44118168 DRADQNWZVRVWSM-NRFANRHFSA-N 318.523 4.911 30 1 DJEF C=CC(C)(C)c1cc2ccc(OC)c(CC=C(C)C)c2oc1=O 14685126 AFEDVYVCSZQSNR-UHFFFAOYSA-N 312.409 4.774 30 1 DJEF biogenic CCO[C@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905637 CNRCPGPUIQTWED-CQSZACIVSA-N 314.812 4.846 30 1 DJEF CO[C@]12CC(=O)C(C)=C1C[C@]1(C)CC[C@H](C(C)C)[C@@H]1C[C@@H]2C 2356439670 ZGZFHKWNKILOSS-FJSYSMJUSA-N 304.474 4.779 30 1 DJEF Cc1coc2c1[C@H](OCC(C)C)[C@@]1(C)C(=CCC[C@H]1C)C2=O 2356520207 DVUIULDZAMGKSR-ZNZDAUKMSA-N 302.414 4.861 30 1 DJEF C=C1C=C(C)C[C@H](O)C=C(C)CC[C@H]2[C@H](C=C(C)C1=O)C2(C)C 2356852943 QUXHNFGUASUOOL-QYZOEREBSA-N 314.469 4.768 30 1 DJEF CCCCCCCCCCCC[n+]1csc(CCO)c1C 44265022 OEKRLJRAYKWGOD-UHFFFAOYSA-N 312.543 4.800 30 1 DJEF C=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/[C@@H]1O 45302870 VUIHPHBVTNHHIN-PUGZBSPRSA-N 304.474 4.705 30 1 DJEF N#Cc1ccccc1SCc1nc2ccc3c(c2[nH]1)CCCC3 586964575 HHBFDZZCSHCPBF-UHFFFAOYSA-N 319.433 4.606 30 1 DJEF C=C1CCC(C(C)C)=C[C@H](C(=C)C)C(=O)C[C@H](C)CC[C@H]1O 2356594352 REFJEYFBFSQPJB-ATZDWAIDSA-N 304.474 4.848 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@]2(C)C/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 66112775 BGCBFCPMURPDPJ-WIFYINSBSA-N 302.458 4.842 30 1 DJEF C=C1C[C@H]2[C@@H]1CC=C1[C@@H]2CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 95486107 JAYSLIUPIQCTML-CFZAHQCGSA-N 300.442 4.816 30 1 DJEF biogenic,in-vitro Cc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(F)c1 587146574 RCINICQOPCSWQO-UHFFFAOYSA-N 319.261 4.568 30 1 DJEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2cc(F)ccc12 587633559 GLMNTNNKCVAHFB-UHFFFAOYSA-N 309.731 4.980 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)CC1=O 2356519983 VHTXHNVQHLPGCG-QKLQHJQFSA-N 304.474 4.826 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CCC(C)=CCC1 2356594793 ZWOSBQCURPXOJS-SXLOBPIMSA-N 304.474 4.826 30 1 DJEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]3(C)O)[C@@H]21 2356709533 IVFYLRMMHVYGJH-GRFFVWOGSA-N 316.485 4.515 30 1 DJEF CC(C)C1=CC2=C(CC1)[C@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2=O 14442139 UGVKKBAXTAYMOC-ZCNNSNEGSA-N 300.442 4.644 30 1 DJEF biogenic C=C[C@@]1(C)CC[C@H]2[C@](O)(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C=O)C1 34545479 ABCIEUDQNGOLIV-XSEPRYCASA-N 304.474 4.515 30 1 DJEF COc1ccc(CC#Cc2cc(Cl)ccc2OC)c(Cl)c1 587898822 RLHRVPPGUNNNFY-UHFFFAOYSA-N 321.203 4.605 30 1 DJEF Cc1ccc2ccc(-c3cc(C#N)cc(OC(C)C)c3)cc2n1 28823079 NBSQDGOMFCLRNW-UHFFFAOYSA-N 302.377 4.869 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1 149170282 MONXCRDSDZQGGT-YDRVBMSGSA-N 306.490 4.715 30 1 DJEF C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@]2(C)CC[C@H]1O2 238782260 SOCRUWBAQPJTHY-GOHBNFQRSA-N 304.474 4.800 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H]2CCC(C)=CCC1 2356594790 ZWOSBQCURPXOJS-DFQSSKMNSA-N 304.474 4.826 30 1 DJEF C=CC[C@@H](Nc1ccc(Br)cc1)c1ccncc1 29057767 JGDYCWJEYUKUFX-OAHLLOKOSA-N 303.203 4.573 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 31155741 FSLWKIHHQUNBQK-UUVKMAFLSA-N 304.474 4.683 30 1 DJEF CCCCCCCCCCc1nc2c(c(C)c1O)CCN2C 84687964 PDIRDFYSHKXJHC-UHFFFAOYSA-N 304.478 4.771 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cccc(F)c1Cl 587915928 WIQSTFHHMPBGNE-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF C=C1C[C@]2(O)C[C@H](C)CC[C@@H]3O[C@]3(C)CCC(C(C)C)=C[C@@H]12 2356419445 STPQAYUIPGGGBQ-RBUQIHAASA-N 304.474 4.634 30 1 DJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)O)O2 2356616092 RZPRCUJMGFAGEU-XCLNPWKQSA-N 318.457 4.728 30 1 DJEF C=CCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1 13341310 QHQQIGTXXBIMFB-UHFFFAOYSA-N 308.333 4.566 30 1 DJEF biogenic,in-vivo COc1cccc(-c2csc(N/N=C3\CCC[C@H](C)C3)n2)c1 62224544 QMAVUCVBJGVUIX-PGSLAOOBSA-N 315.442 4.797 30 1 DJEF CCCCC[C@@H]1/C=C\[C@@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1 169366030 XVEUTSYMDSLSBX-XQJDSLTFSA-N 316.441 4.536 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N=O)s1 587920957 QNOYOKPUBJPWFW-JTQLQIEISA-N 305.786 4.637 30 1 DJEF Cc1ccc(C2=C(Br)C(=O)c3ccc(C)cc32)cc1 1857652000 YULJTRWQOXDEBX-UHFFFAOYSA-N 313.194 4.654 30 1 DJEF C/C(=C\CC[C@@H](C)OC(=O)OCC(C)C)CC[C@@H]1OC1(C)C 27744408 ORKHGKDJTGNFSW-HVJILKDESA-N 312.450 4.868 30 1 DJEF COc1cccc(OC)c1C(=O)/C=C/c1cccc2ccccc12 40577162 VGFVMUQLJYBUHA-BUHFOSPRSA-N 318.372 4.753 30 1 DJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(C)(C)C)cc2[nH]1 587192358 ZNNQIMLFPRENIA-CYBMUJFWSA-N 319.408 4.872 30 1 DJEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(C)c1ccc(F)c(C#N)c1 963244969 YVJXXNZINVLFHF-QVKFZJNVSA-N 322.427 4.617 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)[C@@H](O)C1 2356485434 GNHCOOWDEKAJLG-AQNXPRMDSA-N 304.474 4.704 30 1 DJEF CC1=CC(=O)C[C@@](C)(O)C=C[C@@H](C(C)C)CCC(C)=CCC1 2356664903 NADZCBHRMMBZFH-ICSRJNTNSA-N 304.474 4.992 30 1 DJEF C=C(C)[C@@H]1CCc2cc(C(C)C)c(O)cc2[C@@]1(C)CCC(=O)O 14508463 QMBUAKNMOKTEHM-JXFKEZNVSA-N 316.441 4.777 30 1 DJEF biogenic CC#CCCCCCCCc1nc2c(C)cnc(Cl)c2[nH]1 587956413 ANKHWDZUFBHUQH-UHFFFAOYSA-N 303.837 4.826 30 1 DJEF CC(C)C[C@@]1(CC#N)c2ccsc2CCN1Cc1ccco1 962714440 ZICVXWVHAYCRHQ-SFHVURJKSA-N 314.454 4.554 30 1 DJEF CCc1cccc(N/C(N)=N/c2ccc(Cl)cc2Cl)c1 13776028 PFLPUWAXBZURJD-UHFFFAOYSA-N 308.212 4.614 30 1 DJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2C(C)(C)CC(=O)C[C@]12C 33699811 UPIJHQOLJKUYGG-ONCXSQPRSA-N 304.474 4.681 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)O1 34500184 JICALWDNUXLSSY-OPTDIUSFSA-N 304.474 4.922 30 1 DJEF 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CCC=CC=C1C(=O)C=C[C@H]1CCCCCCCC(=O)OC 2356431126 DBGHMVTUIZIOCE-MRXNPFEDSA-N 304.430 4.538 30 1 DJEF C=C1CC[C@@]2(O)C[C@H]3O[C@@]3(C)CCC=C(C)CC[C@H]1C2(C)C 2356642562 MKCVUUPPUVFWNZ-IZBJGVDFSA-N 304.474 4.778 30 1 DJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@H]2C(C)=O 26646072 PXXHJWCVGKGOFV-DCGIFHBKSA-N 314.469 4.746 30 1 DJEF C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@@]2(C)O[C@@H]2CC1 49088036 UOOSOJLICIHJEA-SRPFAFIASA-N 302.458 4.842 30 1 DJEF C=CCOc1ccc(C)c(C#Cc2cc(Cl)ccc2OC)c1 587901725 PAYHMPYWBLTPJO-UHFFFAOYSA-N 312.796 4.622 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CCO 2356451372 DOYKMKZYLAAOGH-QGZVKYPTSA-N 320.473 4.569 30 1 DJEF CC(C)/N=C(\O)c1ccc2c(c1)N=C(O)c1ccccc1S2 216927 VCCMCIKFKJMPDN-UHFFFAOYSA-N 312.394 4.501 30 1 DJEF CC(=O)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]21C 58627595 FNXZGMYVVGNQMI-DOIPELPJSA-N 310.437 4.564 30 1 DJEF C/C=C(/C)C(=O)OC/C(C)=C1/C(=O)C=C2CCCC[C@@]2(C)[C@H]1C 238778354 YPOGBSDXKYJUTE-OVVPTNEVSA-N 316.441 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4.856 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C\C(=O)O 95912037 PUWSLGIIKGDKAD-FYHPMAHLSA-N 320.473 4.567 30 1 DJEF biogenic,in-vitro C=C(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CCC[C@@]1(C)C(=O)O)O2 1772619445 OSZBMDAGINRXSC-SXLOBPIMSA-N 314.425 4.694 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356563846 OFDHBFFGRFCQOW-LXGCGDOSSA-N 316.441 4.536 30 1 DJEF CCC=CCC=CCC=CCCC#COC=CCCC(=O)O 2356610364 INSCQOHOPLVITJ-UHFFFAOYSA-N 302.414 4.981 30 1 DJEF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@@]3(C)CC[C@@H]12 2356735061 UDVZMOTUBCVGTA-CAVMOMJPSA-N 304.474 4.634 30 1 DJEF CC1=CC=C/C(=C\Nc2ccc3c(c2)oc2ccccc23)C1=O 104033956 XWHNKYTYHAQDQI-WYMLVPIESA-N 301.345 4.967 30 3 DJEF CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@H]1C(C)(C)CCC[C@@]12C 14616041 SXAMVLLELNWDFC-VDGAXYAQSA-N 302.458 4.724 30 1 DJEF biogenic C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1ccncc1 6047046 YCFNFZUQOGCULG-AWQFTUOYSA-N 313.710 4.590 30 3 DJEF CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12 5566229 WIQJIYQQVYRKPQ-XCJXZAFASA-N 302.458 4.986 30 1 DJEF CCC/N=C(\O)c1ccc2c(c1)N=C(O)c1ccccc1S2 34858378 IBOFKMGLPUJWOL-UHFFFAOYSA-N 312.394 4.502 30 1 DJEF C=C(CCCCCCCC)C(=O)Nc1cc([N+](=O)[O-])ccc1O 44324113 WZUZWJUSBRISQX-UHFFFAOYSA-N 320.389 4.546 30 1 DJEF C=CC(=C)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 238760559 TULQSOIJEHVLNT-LERVOYGESA-N 320.473 4.567 30 1 DJEF COc1c(C(=O)C=Cc2ccccc2)ccc2c1C=CC(C)(C)O2 2356541277 QQWYBWNEILZOKI-UHFFFAOYSA-N 320.388 4.776 30 1 DJEF CCCCCCC[C@@H]1CC[C@@H](OCCCc2cccnc2)O1 14263338 KSJXSUSMVBMVEQ-MOPGFXCFSA-N 305.462 4.896 30 1 DJEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C 238731534 ARUBNGWAMDUHCE-BYXVQRNISA-N 306.490 4.714 30 1 DJEF FC(F)C(F)(F)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587089293 PBWFPXIHRWAIGP-UHFFFAOYSA-N 318.217 4.532 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C)cc1F 587915606 PZKQQTOUQQGIRD-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF C=C1CC[C@@H]([C@@H](C)CCC(=O)C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 85908832 WRNJOWBLYXORDM-MBKANNOKSA-N 304.474 4.537 30 1 DJEF C=C(c1ccc2c(ccn2C)c1)c1cc(C#N)nc2ccccc12 1857579035 IGADDWJYYPETJI-UHFFFAOYSA-N 309.372 4.660 30 1 DJEF CCC=CC[C@H]1O[C@@H]1C(O)=CCCCCCCCCC(=O)OC 2356306888 KPCIBZZVNONBKG-IEBWSBKVSA-N 324.461 4.846 30 1 DJEF C=C[C@]1(C)CC(=O)[C@@H]2[C@H](C1)C(=O)C[C@H]1C(C)(C)CCC[C@]12C 2356445944 UDWJCUSHQNQZOK-OCSHYGNBSA-N 302.458 4.579 30 1 DJEF COc1cc(OC)cc(C(=O)/C=C/c2ccc3ccccc3c2)c1 40576836 LLOLXHGVJNSFSZ-CSKARUKUSA-N 318.372 4.753 30 1 DJEF C[C@@H]1CC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1 169338761 PJWFRUUGFPZZBB-DAPYGLKOSA-N 307.369 4.676 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(C)C)c1 587902025 FWHIWZRUXKSJEO-UHFFFAOYSA-N 300.785 4.577 30 1 DJEF C=C1CCC=C(C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@@H]1O 2356415027 XVLUZPKWCBLGKQ-FXAWDEMLSA-N 302.458 4.746 30 1 DJEF C/C=C/COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587907746 PCUNJFLJHCEECR-ONEGZZNKSA-N 312.796 4.703 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2[nH]ccc12 587911047 GDTJKESCUDDRQZ-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC(=O)[C@@H]1OC1(C)C 2356476077 ZVENUXRGGULVSM-AZUAARDMSA-N 320.473 4.513 30 1 DJEF CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CCO 84153856 YQBWIXCLEMHBEA-OFDAHSHWSA-N 306.490 4.763 30 1 DJEF biogenic,in-vitro CCCCCCCCc1ccc(CCN2CCC(N)CC2)cc1 103275325 ILDHJXNNCSUCMI-UHFFFAOYSA-N 316.533 4.555 30 1 DJEF CC/C(=C\c1nc2cc(C#N)c(C#N)cc2[nH]1)c1ccc(C)cc1 587967632 PIVPGNXCXPRQGS-GXDHUFHOSA-N 312.376 4.565 30 1 DJEF CCCCN=C1CC(C)(C)Oc2cc(OCCCC)cc(O)c21 2356306353 AFORDDQTYZFNSI-UHFFFAOYSA-N 319.445 4.721 30 1 DJEF C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)C[C@H]3C=C(CC[C@@H]12)C(=O)O3 2356390947 GZHVHSGVLXHODS-CGBFIWBNSA-N 300.442 4.967 30 1 DJEF C=CC(C)(C)c1cc2c(cc1O)O[C@@H](c1ccc(O)cc1)CC2 15120951 XUXVRWVHOLUYGE-GOSISDBHSA-N 310.393 4.628 30 1 DJEF biogenic,in-vitro Cc1c(Cl)cccc1N/C(=N/c1nccs1)NC(C)(C)C 26153319 KWRUXMOZYOKKBF-UHFFFAOYSA-N 322.865 4.593 30 1 DJEF CCOP(=O)(OCC)[C@@H](CS)CCCc1ccccc1 1772573915 RHKOOINEHDMYOQ-OAHLLOKOSA-N 316.403 4.574 30 1 DJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)CC[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356350544 DZSCGINFEOSNGD-YCPMJZAASA-N 300.486 4.970 30 1 DJEF CCc1cccc(N/C(N)=N/c2cc(Cl)ccc2Cl)c1 13776029 QIFDAHMWNSILMV-UHFFFAOYSA-N 308.212 4.614 30 1 DJEF Cc1cc(/C=C2\C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)ccc1[N+](C)(C)C 84403491 PIQZAZWTLJXHDL-VCRGWNTBSA-N 312.477 4.600 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@](C)(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 85699603 POQLUTMXUBSNEN-MSPXFKQSSA-N 320.473 4.808 30 1 DJEF in-man CCCCCCCCCC(=O)c1oc(OC)c(CC)c(=O)c1C 86051855 JPVNXNFTWBLECU-UHFFFAOYSA-N 322.445 4.843 30 1 DJEF Cc1ccccc1N=C(c1ccc(O)cc1)c1ccc(O)cc1 169310320 NPBTTYXOISVXOO-UHFFFAOYSA-N 303.361 4.575 30 1 DJEF in-vitro C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2C[C@H]1O 238774075 MIZHVKCAJCIZAG-ZZLHTRIOSA-N 306.490 4.714 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)c(F)cc2[nH]1 587067390 YBCRIWVQGCQFGK-UHFFFAOYSA-N 319.166 4.717 30 1 DJEF CCOc1ccc(OCC)c(C(=O)/C=C/c2ccc(C)s2)c1 40917795 IXEKBUPTHCHTPJ-MDZDMXLPSA-N 316.422 4.750 30 1 DJEF CCCCCCCCCCCCCC/C=C\OC[C@H](O)CO 85809315 CBTIUALKZHXQNM-OAXWQBPPSA-N 314.510 4.961 30 1 DJEF C=C1CC/C=C(\CO)C/C=C2/[C@H](C(C)(C)O)CC[C@@]2(C)CC1 146718975 YNKXGNNMIQFXGP-DLIUXTLVSA-N 304.474 4.539 30 1 DJEF C=C[C@]1(C)O[C@@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1O 238750625 MIZHVKCAJCIZAG-XPWCJWLUSA-N 306.490 4.714 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(C)(F)F 587912534 JTSSOESENKBDNT-UHFFFAOYSA-N 324.729 4.999 30 1 DJEF CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 5962493 IWGYVGCSDMHADO-YWZLYKJASA-N 300.442 4.644 30 1 DJEF biogenic Cn1c2ccccc2c2c(O)c(C#N)c3c4ccccc4[nH]c3c21 38781661 NOUAWDWDINGQBW-UHFFFAOYSA-N 311.344 4.543 30 1 DJEF CCCCCCC[C@H](C/C=C/CCC(=O)NCC(C)C)OC 98085266 NUYWXRJQVHFSSS-SXAWMYDMSA-N 311.510 4.861 30 1 DJEF CSc1ccc([C@H]2CN3CCC[C@H]3c3c(C#N)cccc32)cc1 261073463 AMUJCSFRPIATDU-MOPGFXCFSA-N 320.461 4.563 30 1 DJEF C=CCc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12 586887485 IQIRDDKPJIBLGJ-DYESRHJHSA-N 300.405 4.663 30 1 DJEF C=C(C)C1=CC=C(C)CCC=C(C)CC[C@@H](O)[C@@](C)(O)CC1 2356403408 HRWKDFWXYPOTOE-UXHICEINSA-N 304.474 4.848 30 1 DJEF C=CCN([C@@H]1CCCc2ccccc21)[C@@H]1CC(=O)c2ccccc21 45254411 YYCGRDHNYBHNQY-NHCUHLMSSA-N 317.432 4.880 30 1 DJEF Cc1ccccc1-c1nc(CN(CCC#N)C2CCCCC2)co1 72180307 DKZXQMQZZBRVOA-UHFFFAOYSA-N 323.440 4.698 30 1 DJEF CCCCCCCCC[C@@H]1CN[C@H](C)CN1Cc1ccccc1 96270769 UXIFSRRMGBJFIO-TZIWHRDSSA-N 316.533 4.990 30 1 DJEF C=C1CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C/C=C\[C@]2(C)CC[C@H]1O2 238743792 SOCRUWBAQPJTHY-DZPINKAOSA-N 304.474 4.800 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 254010030 BGCBFCPMURPDPJ-QVHQYWGISA-N 302.458 4.842 30 1 DJEF O=C1/C(=C/c2cccc(O)c2)CCC/C1=C\c1cccc(F)c1 299833916 OWTCTSUOJNNAKD-OTYYAQKOSA-N 308.352 4.751 30 1 DJEF C=CCc1cccc2nc(Cc3ccccc3C(F)(F)F)[nH]c12 587108772 VEJUYFFYDOUZCA-UHFFFAOYSA-N 316.326 4.901 30 1 DJEF CCn1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908601 CGZGTNYXDNXGNB-UHFFFAOYSA-N 309.796 4.723 30 1 DJEF Cc1cccc(/C=C/C=C/C(=O)/C=C/C=C/c2cccc(C)n2)n1 1857585996 RKDCWNNGIGLDCS-WLURJCRGSA-N 316.404 4.502 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C=O)CC[C@@]2(C)C(C)=CCC[C@H]12 2356530505 OGLNPIKVWZHWNL-LWYYNNOASA-N 304.474 4.683 30 1 DJEF CC1=CC(=O)C[C@]2(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]12 14506913 BQQIWANTQQHPOM-ZSFCDQAWSA-N 302.458 4.602 30 1 DJEF N#Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1 49051168 VUTMSTDGJXSCFU-UHFFFAOYSA-N 313.335 4.703 30 1 DJEF CC[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253634565 FCLHZVTXXAVKHH-FKWDMSNESA-N 314.469 4.724 30 1 DJEF CC1=CC[C@@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 299806608 DAAUGGLPOJTNDZ-UHMOLFJZSA-N 302.458 4.986 30 1 DJEF C=C(CO)[C@H]1CCC(C)=CCCC(C)=CCCC(C)=C[C@@H]1O 2356522844 VUIHPHBVTNHHIN-UXHICEINSA-N 304.474 4.705 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@](C)(CC=CC(C)(C)O)[C@@H]2C[C@H]12 2356650494 HYYLPNGSMPGSAH-NLPMXTIOSA-N 304.474 4.634 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356745302 QWVFFFTVHJYDDV-JXFKEZNVSA-N 302.458 4.746 30 1 DJEF C=CCN1[C@H](c2ccccc2)C/C(=N\O)[C@@H](C)[C@@H]1c1ccccc1 95573149 ZPNPMEBIZSISCL-MGKCPMNASA-N 320.436 4.827 30 1 DJEF O=C(/C=C(O)/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1 101394833 XAQAAHVYUOHIBS-HSSGTREWSA-N 312.315 4.702 30 1 DJEF Cc1cc(Cl)cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190413 IOMQTGSOUCNFPP-LLVKDONJSA-N 311.772 4.536 30 1 DJEF C=CC(C)(C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587954103 CINSAMCDPCCMOS-UHFFFAOYSA-N 323.234 4.576 30 1 DJEF C=C[C@](C)(CCO)[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356517619 OYXOORHSNLBNGT-QQXMDYFESA-N 308.506 4.555 30 1 DJEF Cc1ccc(O)c(C(=O)C=Cc2oc3ccc(C)cc3c2C)c1 2356562872 HILUDHFJBFTGQD-UHFFFAOYSA-N 306.361 4.960 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356584707 PUWSLGIIKGDKAD-MIALQEHNSA-N 320.473 4.567 30 1 DJEF Cc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc1 40379241 WMIAKIHNRCDJEJ-UHFFFAOYSA-N 324.379 4.854 30 1 DJEF CCCCCCCC[C@@](C)(O)CCc1oc(C)c(C)c(=O)c1C 49785003 DINLRXWSKZJPQC-HXUWFJFHSA-N 322.489 4.999 30 1 DJEF C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C 85842196 NYQNQWSIOPKYIW-GHMRECADSA-N 322.489 4.647 30 1 DJEF C=C1C(=O)CC[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 86035855 JNBXBMRMWOJURW-QKDJTJGBSA-N 320.473 4.855 30 1 DJEF O=C1C2=C(Nc3ccccc3N[C@H]2c2ccccc2)c2ccccc21 137064127 VTDFKRFRLDURHK-FQEVSTJZSA-N 324.383 4.873 30 1 DJEF C=C(C)[C@@H]1CC=C(CO)CC[C@H]2O[C@]2(C)CCC=C(C)CC1 253733944 IARQGWSRSWYGLX-XUVXKRRUSA-N 304.474 4.946 30 1 DJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1 27101935 PKQORSMQBGDDOJ-DAEMFEISSA-N 315.501 4.868 30 1 DJEF CCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43815701 PLYCKVKDTOBZTL-UHFFFAOYSA-N 321.461 4.548 30 1 DJEF CCCn1c(/N=C/c2ccc(Cl)cc2)c(C#N)sc1=S 96914002 RXZARIJPFRTZFQ-RQZCQDPDSA-N 321.858 4.965 30 1 DJEF CCCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-] 100202775 WVBVVWIGEPISMW-UHFFFAOYSA-N 301.430 4.862 30 1 DJEF in-vitro C=C1CCCC(C)(C)[C@H]1CCC(C)=C[C@@H]1CC(=CCO)CO1 2356486151 GWWYMOQDTSHCQP-MOPGFXCFSA-N 304.474 4.803 30 1 DJEF CCCCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](O)[C@@H](C)N12 2356490247 BWYKUGCLFVUKMC-UAFMIMERSA-N 305.506 4.836 30 1 DJEF CC1=CC=C(C(C)C)CC[C@@]2(C)O[C@H]2CCC(CO)=CCC1 2356541979 JLLBBBITYJIESU-VQTJNVASSA-N 304.474 4.946 30 1 DJEF CCCCCCCOc1ccc(OCCN2CCCC2)cc1 35949545 HREPIZMYDARKAH-UHFFFAOYSA-N 305.462 4.510 30 1 DJEF CC1(C)[C@@H]2C[C@H]1C(/C=C/c1ccc(-n3cccc3)cc1)=CC2=O 96931800 KRCLJCWFDSHPBS-GYOZQUQXSA-N 303.405 4.662 30 1 DJEF C=C(CO)[C@@H]1CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\[C@@H]1O 169305691 VUIHPHBVTNHHIN-CHKLNZPHSA-N 304.474 4.705 30 1 DJEF N#Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1 205187906 IRTRHVQMCKJESV-UHFFFAOYSA-N 318.401 4.510 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)cncc12 587910312 UZRIXZVJFTVNMY-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CCCCCCCCCN[C@@H]1CCc2c(cccc2OC)C1 42963763 GUOZODCCTYZCRX-GOSISDBHSA-N 303.490 4.893 30 1 DJEF C=C1CCC=C(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@H]1O 2356423683 BONUHTOMAPQCIR-RTBURBONSA-N 304.474 4.704 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356729784 JRQNECBEDKYFPC-HLIPFELVSA-N 318.457 4.775 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2O[C@@]2(C)CCC(C(C)C)=C[C@@H]1O 2356796516 NIQUZWTVISVBBQ-UFYCRDLUSA-N 304.474 4.944 30 1 DJEF CCc1ccccc1/N=C/C1=C(O)C[C@H](c2ccccc2)CC1=O 5151040 AXDUEIXMUKESIA-NIZGNDASSA-N 319.404 4.910 30 1 DJEF CC(C)c1ccc2c(c1)[C@H](O)C[C@H]1[C@@](C)(C=O)CCC[C@]21C 14410639 XQQXJHFHNIHWNU-IYWMVGAKSA-N 300.442 4.510 30 1 DJEF C=CCC1=C(O)C(=O)c2c(ccc3c(C)c(C)cc(C)c23)C1=O 14659931 JHTNJHNPJNNQPI-UHFFFAOYSA-N 306.361 4.532 30 1 DJEF biogenic CC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O 238750046 LXFMYQUODFUEHM-KIUNNUBESA-N 304.474 4.827 30 1 DJEF N#Cc1ccccc1-c1ccc(NCc2ccccc2O)cc1 473081267 BJGGRKDIZKPHDQ-UHFFFAOYSA-N 300.361 4.543 30 1 DJEF N#Cc1ccc2oc(C(=O)c3cccc(C(F)(F)F)c3)cc2c1 957624696 LVEOYIIHOYYRJY-UHFFFAOYSA-N 315.250 4.554 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1 36382271 CBBAIMCCRTXBRQ-OAHLLOKOSA-N 312.796 4.879 30 3 DJEF c1ccc(-c2csc(N/N=C3\CCc4ccccc43)n2)cc1 38425187 TZPSYBDFVZAYAE-CAPFRKAQSA-N 305.406 4.573 30 1 DJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C 238733932 GLJXUJMLZHNKJU-CENDIDJXSA-N 304.474 4.681 30 1 DJEF Oc1c(C=Nc2cccc3cccnc23)sc2ccccc12 253916536 KMCISLJBVNPREM-UHFFFAOYSA-N 304.374 4.906 30 1 DJEF CCCCCCC=CCCCCCCCCOC[C@H](O)CO 2356306687 PSVKKHOBUGRNBK-LJQANCHMSA-N 314.510 4.614 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](CO)CC=O 2356380081 QOHQEOJDZOXCQG-OMQSBVIBSA-N 306.490 4.763 30 1 DJEF CC1=CC(=O)CC(C)=CCC[C@@](C)(O)C=C[C@H](C(C)C)CC1 2356550368 MZJKPKNXRRHNST-UYAOXDASSA-N 304.474 4.992 30 1 DJEF COc1ccc(C(=O)/C=C/c2ccnc3ccccc23)cc1Cl 40576248 ZNOYDBOFQXPGPX-SOFGYWHQSA-N 323.779 4.793 30 1 DJEF CCCCCCCCCCCCC[C@@H]1N[C@@H](C(=O)O)CS1 43967730 NCBJVRFMUPFLSP-HZPDHXFCSA-N 315.523 4.803 30 1 DJEF C=CC(=C)CC[C@]1(O)[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 95912692 KPHHTZOGNJKILG-VBSBHUPXSA-N 306.490 4.617 30 1 DJEF biogenic,in-vitro CCSc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919478 OZFXAZUVKDJPLE-UHFFFAOYSA-N 302.826 4.860 30 1 DJEF CCCCCCCCc1ccc(C(=O)C[C@@H]2CCCN2)cc1 1857536495 UXRSANLILMTCBL-IBGZPJMESA-N 301.474 4.914 30 1 DJEF CS/C(=C\C(=O)c1cccs1)CC(=O)c1cccs1 5175937 KGDHDIIBTXKDQQ-NTMALXAHSA-N 308.449 4.512 30 1 DJEF C=C(C)CCOc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1 14978850 YALNAAZBMAIVFU-IBGZPJMESA-N 310.393 4.638 30 1 DJEF CCCC[C@@]12CCC(=O)C(CCC)=C1c1ccc3n[nH]nc3c1C2 34041924 RPMFNPWXABMWLK-FQEVSTJZSA-N 323.440 4.607 30 1 DJEF CCCCCCCCCC(=O)CC(=O)NCc1ccccc1F 72105968 SDNCDURAFJTIKS-UHFFFAOYSA-N 321.436 4.542 30 1 DJEF CCCCC[C@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1 231931125 XVEUTSYMDSLSBX-ULSYPUGDSA-N 316.441 4.536 30 1 DJEF Cc1ccc(C(=O)/C=C/c2nc3cc(Cl)cc(F)c3[nH]2)cc1 587966775 XHNXTWSBCCMDKY-VOTSOKGWSA-N 314.747 4.560 30 1 DJEF C=C[C@](C)(O)/C=C/C=C(\C)C[C@@H](C=C(C)C)OC(=O)/C(C)=C\C 238745669 NLLHOWGAXBVCQA-PNDNNUDLSA-N 318.457 4.660 30 1 DJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)CC[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356350541 DZSCGINFEOSNGD-ILDVCPAUSA-N 300.486 4.970 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CCC(C)=CC(=O)O 2356584706 PUWSLGIIKGDKAD-LJCCNALRSA-N 320.473 4.567 30 1 DJEF CC[C@@H]1O[C@@H]1C/C=C/C/C=C/CCCCCCCC(=O)OC 33820456 WXOURJJDULGFAF-QYXXINJDSA-N 308.462 4.960 30 1 DJEF C=C[C@@](C)(O)CCC1=C(C)CC[C@H]2[C@@](C)(CO)CCC[C@]12C 85992265 JYOVNNXXPXAUHB-MTQWCTHYSA-N 306.490 4.619 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C(O)COC1=O 102043909 OEKNHOLIWSBXIC-NEMSWOBWSA-N 316.441 4.710 30 1 DJEF C[C@@H](c1nc2cccc(C#N)c2[nH]1)c1ccccc1C(F)(F)F 587098688 SDXWAGXYJIJGPV-SNVBAGLBSA-N 315.298 4.605 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C)cc1N 587901272 XZGYCWQYJVZSEY-UHFFFAOYSA-N 313.828 4.628 30 1 DJEF O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1 1911585704 KHARBRDCOYTJNA-GORDUTHDSA-N 312.583 4.938 30 1 DJEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)NO 149194405 JIDDUBIQYGRZDG-XGGJEREUSA-N 311.491 4.644 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)OC1 238747803 SEVXQMKIMRAPOK-YSLAMIOMSA-N 300.442 4.825 30 1 DJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1cccc(F)c1 299826326 GVSSRSVXTCCGBW-CYBMUJFWSA-N 314.381 4.834 30 1 DJEF N#Cc1ccc(C(=O)/C=C/c2c[nH]c3ccc(Cl)cc23)cc1 299827918 OYGZBBBNPDOKHM-VMPITWQZSA-N 306.752 4.589 30 1 DJEF O/N=C(\COc1cccc2ccccc12)c1ccc(Cl)cc1 473130112 JVPWTZMFBVKLIN-LVZFUZTISA-N 311.768 4.751 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3ccc(OC(C)C)cc3[nH]2)cc1 587966583 WOXAXWFIADUDHV-KHPPLWFESA-N 320.392 4.555 30 1 DJEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC)[C@H]3CCC(C)=C[C@H]32)CO1 2356833424 KFXJXYUTYOXNDU-SXYSDOLCSA-N 315.501 4.638 30 1 DJEF C=C1CCC=C(C)CC=C2[C@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 2356559212 AOGLMAUPEFEKHF-VQTJNVASSA-N 300.442 4.810 30 1 DJEF CCCCCCCCCCCCCC=C1C[C@H](O)COC1=O 2356552260 KQDQXJXWFRWWFK-SFHVURJKSA-N 310.478 4.922 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CCC(C)=CCC1 2356594791 ZWOSBQCURPXOJS-MISYRCLQSA-N 304.474 4.826 30 1 DJEF CC[C@@H]1/C(=N/OC)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 72978494 BEAUKYYFWRNDKJ-CDGAWMLISA-N 322.452 4.833 30 1 DJEF N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)cc1C(F)(F)F 95577358 NKSCWPBTNSEPOZ-UKRRQHHQSA-N 322.330 4.650 30 1 DJEF CC[C@H](C)/C=C/[C@@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O 299846721 ZZZFQVVLXDQCSN-DIKSDDLMSA-N 306.446 4.775 30 1 DJEF C=CCc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12 587951014 IEGYNSYANVPSMU-UHFFFAOYSA-N 304.393 4.890 30 1 DJEF C=C[C@](C)(O)CCC=C1C[C@@H](C=C(C)CCC=C(C)C)OC1=O 2356433210 AYKMUWWDCKYTDG-QUCCMNQESA-N 318.457 4.638 30 1 DJEF CCCC/C(=N\c1ccccc1O)C1=C(O)CC(C)(C)CC1=O 5764778 CJLOMINXEFNMAA-XSFVSMFZSA-N 315.413 4.856 30 1 DJEF N=C1C[C@H](c2ccccc2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 64548390 CRBYJOZOUQSGCF-DLBZAZTESA-N 317.388 4.569 30 1 DJEF CCCCCCCCCCCCC1[S@](=O)CCC[S@@]1=O 71295271 MCCWRXWFPQWOFN-XGSMCBPESA-N 320.564 4.525 30 1 DJEF COc1ccc(-c2csc(N/N=C3/CCCC[C@@H]3C)n2)cc1 101210218 DKRVVZCXRBUGBO-IBPDABBASA-N 315.442 4.797 30 1 DJEF C=CCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356431175 FICUIEIDWLSYEV-SJLPKXTDSA-N 308.462 4.696 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@]2(C)O[C@@H]2C=CC(C)(C)O)C[C@@H]1C(=C)C 2356572151 QDXZCFUUHCMBCE-PNDFQMOFSA-N 304.474 4.656 30 1 DJEF CC/C=C/C[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)OC 33820450 UKZBTRSYQIJJLK-NLVHYUQESA-N 308.462 4.960 30 1 DJEF CCCCCCCCCCN[C@@H]1CCc2cccc(O)c2C1 42964918 HLNJXKSOIOVDRC-GOSISDBHSA-N 303.490 4.980 30 1 DJEF CCCCCCCc1cc(CCCC[C@@H]2CCC(=O)O2)on1 49881794 DQGZGEWNLRIPHE-MRXNPFEDSA-N 307.434 4.606 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@]1(C)[C@@H]23 2356670711 ZOWGCPFSPASCRH-FPPGBKCQSA-N 300.442 4.823 30 1 DJEF N#Cc1ccc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)o1 13488915 UYFHSWNUZWVHGH-UHFFFAOYSA-N 308.406 4.773 30 1 DJEF Cc1ccc(C(/C=C/c2ccc(Br)cc2)=N/O)cc1 84587213 IZBFAPHSPONEHN-JSMSSZDKSA-N 316.198 4.649 30 1 DJEF C=CCc1cccc2nc([C@@H]3C[C@@]3(C)c3ccccc3OC)[nH]c12 587929231 HHRBXQVHKZXUGK-KKSFZXQISA-N 318.420 4.745 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CC[C@@H](C)[C@]2(C)CC(=C(C)C)C(=O)C=C12 2356535279 SAOVQBGYRBTVLK-DJKXOVBDSA-N 316.441 4.536 30 1 DJEF CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc(O)cc1 43122369 VAZXJCOFWVGUSB-SFHVURJKSA-N 311.406 4.514 30 1 DJEF CC1CCC2(CC1)S/C(=N/Cc1ccccc1)NC2(C)C 1772651340 BEOQNMMYMVKUJX-UHFFFAOYSA-N 302.487 4.607 30 1 DJEF C[C@H]1CC/C(=N/Nc2nc(-c3ccc(F)cc3F)cs2)C1 169338762 PJWFRUUGFPZZBB-SHDGIHNSSA-N 307.369 4.676 30 1 DJEF CCc1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1CC 586881227 UZDGAWNTPQNDSK-UHFFFAOYSA-N 309.800 4.880 30 1 DJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc3ccccc3cc2[nH]1 587189860 GCJQOQUUQPJFGX-CYBMUJFWSA-N 313.360 4.728 30 1 DJEF C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)O)[C@H](C)CC[C@@]12C 13401325 HAJOZSCGDNIJGQ-YYXRFELFSA-N 320.473 4.567 30 1 DJEF Cc1ccc2c(c1)/C(=N/Nc1nc(-c3ccccc3)cs1)CC2 84670998 FWNRXUHSPHNREG-HEHNFIMWSA-N 319.433 4.881 30 1 DJEF N#Cc1sc2ncnc(Cl)c2c1-c1ccc(Cl)cc1 96929463 IKHKDJHKIYGYER-UHFFFAOYSA-N 306.177 4.537 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@]32C)O1 238744366 JICALWDNUXLSSY-DJLVLGKWSA-N 304.474 4.922 30 1 DJEF C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 2356318452 QLPXACPMYLBLST-BUJXIGIDSA-N 316.485 4.515 30 1 DJEF CCCCCCc1cc(C(C)=O)c(O)cc1OCCCCC#N 13650532 RUTPBHIPDDBPAM-UHFFFAOYSA-N 317.429 4.790 30 1 DJEF COc1ccc(-c2csc(N/N=C3\CCCC[C@H]3C)n2)cc1 28951710 DKRVVZCXRBUGBO-WGBIJJAVSA-N 315.442 4.797 30 1 DJEF CCCCCCCCC[C@H](C)OC(=O)c1cnc(Cl)cn1 43871740 RJPKAXNGORTEDK-ZDUSSCGKSA-N 312.841 4.816 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@H](C)CCO)[C@H](C)CC[C@@]12C 238744371 YQBWIXCLEMHBEA-OGIZJXODSA-N 306.490 4.763 30 1 DJEF Cc1c(F)ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901055 IKVCNIGVFJNLHD-UHFFFAOYSA-N 316.335 4.670 30 1 DJEF Cc1ccc2c(ccc3nc(-c4cccc([C@@H](C)C#N)c4)[nH]c32)n1 587187790 LDUYBOMRMNHTGS-LBPRGKRZSA-N 312.376 4.714 30 1 DJEF 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N#Cc1ccc(-n2ccc3ccncc32)cc1Oc1ccccc1 73294737 FRDJTUUIUZNRGR-UHFFFAOYSA-N 311.344 4.689 30 1 DJEF CC(=CCO)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C 2356597032 RYPCTVVIBCANOP-IMFGXOCKSA-N 304.474 4.683 30 1 DJEF C=C1C(=O)O[C@@]2(C)CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]1CC2 2356696932 ZXHHUTWUVRZZJL-LCLWPZTBSA-N 318.457 4.713 30 1 DJEF C=C1C(=O)O[C@@]2(C)CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@H]1CC2 2356696933 ZXHHUTWUVRZZJL-UMGGQSCQSA-N 318.457 4.713 30 1 DJEF C=C[C@](C)(O)/C=C/C=C(\C)CC/C=C(\C)C[C@@H](O)C=C(C)C 14654412 GESLIXKFYNFIBP-BRAGQDOWSA-N 304.474 4.870 30 1 DJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 238766208 WZOZVXFTOYPKBM-LDMFOAIDSA-N 320.473 4.567 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O)O1 238766514 DXIFQDQNWLQSCN-LHDHZVESSA-N 320.473 4.974 30 1 DJEF Cc1cc(F)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901513 LVZMGVVWYWGQLK-UHFFFAOYSA-N 316.335 4.670 30 1 DJEF CCCCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587562295 VHMXBSABIMOHSF-UHFFFAOYSA-N 317.433 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CCCCCCCCCCCC[C@H]1N[C@@H](C(=O)O)CCS1 43393925 AEKPADVEYLYFFD-CVEARBPZSA-N 315.523 4.803 30 1 DJEF Cn1ccc2cc(/C=C/C(=O)c3cn(C)c4ccccc34)ccc21 72124289 FSSDHVCZPYWYEQ-CSKARUKUSA-N 314.388 4.566 30 1 DJEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 238759671 QISUFAGOBXWFFM-AUCSYDQHSA-N 308.506 4.555 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1NC1CCC1 587903047 VKBYPCUPQSSDKS-UHFFFAOYSA-N 311.812 4.713 30 1 DJEF CC(=CCC[C@H](C)[C@@H]1CC[C@@H](C)[C@@]12CC=C(C)C(=O)C2)C(=O)O 2356652179 SEPSUUZKLHYARD-RFHZUNJHSA-N 318.457 4.775 30 1 DJEF C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1 40380247 URFCVNLIHMXZAL-FTRNENOISA-N 310.426 4.660 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 102811973 GUSAEAVUMKCIQK-KCAVMMMUSA-N 302.458 4.842 30 1 DJEF O=[S@](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705235 WMQZXFFCVVWIGR-ZRCGQRJVSA-N 320.413 4.559 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OC(C)C 587916986 VPGVEWKOLGZLKA-UHFFFAOYSA-N 318.775 4.675 30 1 DJEF 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4.870 30 1 DJEF C/C(=N\Nc1nc2ccccc2s1)c1cc2ccccc2cn1 31901361 YITHSFNNFSPBCY-CIAFOILYSA-N 318.405 4.681 30 1 DJEF CCCCCCC1=C(Br)C(=O)c2ccccc2C1=O 103249801 ITGMERRLTPLINJ-UHFFFAOYSA-N 321.214 4.685 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(C(C)(C)C#N)cc1 587898548 MQKSWXOYQGCKNW-UHFFFAOYSA-N 323.823 4.744 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356686780 SFVXZSDFKHJFIY-NSHGMRRFSA-N 316.441 4.633 30 1 DJEF C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2 13374861 AKGXRWOSGJLLNQ-VOTSOKGWSA-N 324.376 4.575 30 1 DJEF biogenic,in-vitro C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238779331 YGILXMANNHJYJZ-ANYKCGFJSA-N 320.473 4.569 30 1 DJEF C[C@H](Oc1ccc2ccccc2c1)c1nc2cccc(C#N)c2[nH]1 587951483 MGNRHFWZBHIXFQ-ZDUSSCGKSA-N 313.360 4.728 30 1 DJEF C=C1C[C@@H]2[C@@H]1CC=C1[C@@H]2CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 2356498107 JAYSLIUPIQCTML-LIHUTXLRSA-N 300.442 4.816 30 1 DJEF N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1 49114260 IUMAGUPBPGESDT-UHFFFAOYSA-N 313.335 4.703 30 1 DJEF C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@H](C)CC(=O)C[C@@H](C)C(=O)C1 143720283 KJJHMXXVXCQXRS-YLFCFFPRSA-N 320.473 4.539 30 1 DJEF CCC(C)(C)[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587504840 LMCLSDSFBVXTBS-FQEVSTJZSA-N 311.425 4.619 30 1 DJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356428992 FZLHJBYSYBKMAV-NVFMNLNQSA-N 316.485 4.515 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)C=CC(C)(C)O 2356439892 HFOYWBKBWBSCMJ-HLIPFELVSA-N 302.458 4.602 30 1 DJEF C=CCN1[C@H](c2ccccc2)CC(=NO)C[C@@H]1c1ccccc1 95576776 FTUAHRUMRWISLF-BGYRXZFFSA-N 306.409 4.581 30 1 DJEF C/C=C(\C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238767073 OFDHBFFGRFCQOW-CUEVWVLGSA-N 316.441 4.536 30 1 DJEF N#Cc1c(-c2ccccc2Br)[nH]c2cccc(F)c12 587633161 ZDZLAIAQSJMSKG-UHFFFAOYSA-N 315.145 4.608 30 1 DJEF CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C 2356646055 OIPHBJBKSAKTTI-UHFFFAOYSA-N 301.474 4.791 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@@H]1CCC=C(C)[C@@H]1C(=O)C=C(C)C 2356727423 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HATYPGSJSOTUCL-MRXNPFEDSA-N 317.498 4.605 30 1 DJEF C=C1CC[C@@H](N(O)c2cc(C)on2)C(=C)CC[C@@H]2[C@H]1CC2(C)C 36389449 QFLDPEWEKOWQKZ-GVDBMIGSSA-N 316.445 4.896 30 1 DJEF O=C1/C(=C/c2ccc(Cl)c(Cl)c2)Cc2cc(O)ccc21 1772607089 KAKGHBSBMFOMRF-VZUCSPMQSA-N 305.160 4.521 30 1 DJEF C=CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC 29317014 AHMGDXZAVRWZKS-ODPYKUDVSA-N 308.462 4.840 30 1 DJEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 49089765 HUXVXDBDSQREEC-NGIYCYIKSA-N 320.436 4.709 30 1 DJEF C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 64475138 NWQWTMZVVHKXDY-PFMFLNCGSA-N 303.406 4.927 30 1 DJEF C=CC(=C)CC(=O)[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 95910793 QWHKAVBMXBNCMY-HQRMLTQVSA-N 300.442 4.666 30 1 DJEF biogenic,in-vitro C=C1C=C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238773565 YMCWUABVQJVJIQ-HLIPFELVSA-N 300.442 4.825 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\CO)CC/C=C(\C)CC[C@H]12 299828889 JLKSHNNVSIGPPD-HZMBXCNOSA-N 302.458 4.747 30 1 DJEF 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N#Cc1ccc(Nc2c3ccccc3nc3cc(N)ccc23)cc1 26836399 WLEFPLXURFZASB-UHFFFAOYSA-N 310.360 4.585 30 1 DJEF C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc(C#N)cc2)cs1 101220448 URFCVNLIHMXZAL-BMOWLENRSA-N 310.426 4.660 30 1 DJEF C=C(C)[C@@H]1CC[C@@]2(C)CC=C(C)C[C@H]3C=C(CC[C@H]12)C(=O)O3 2356390954 GZHVHSGVLXHODS-PNYFIKQUSA-N 300.442 4.967 30 1 DJEF C=C1C(=O)O[C@@]2(C)CCCC(C)=CCC[C@@]3(C)O[C@@H]3C[C@H]1CC2 2356696930 ZXHHUTWUVRZZJL-IZBJGVDFSA-N 318.457 4.713 30 1 DJEF C=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2CC1 39003855 BLSLSNAFNSAQBI-MEBIHWHUSA-N 300.442 4.982 30 1 DJEF C=C1CC[C@@H]2[C@](C)(O)[C@H](C)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356729481 KKSRPYFDSRXBHV-HPUSYDDDSA-N 320.473 4.567 30 1 DJEF Cc1cc2c(O)c3c(c(O)c2o1)[C@]1(C)CC=CC(C)(C)C1=CC3=O 13300217 IIOBFLRWFIJSIZ-HXUWFJFHSA-N 324.376 4.519 30 1 DJEF biogenic C[C@@]12CCC[C@H](/C1=N\O)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169340778 HUXVXDBDSQREEC-SVAWZUMHSA-N 320.436 4.709 30 1 DJEF 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CC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1 2356604189 QZCKPOBOJACALN-WFTHSTBKSA-N 308.462 4.613 30 1 DJEF C=C1C[C@@]23C=C[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 257402119 CZTZKVUEUYRGFD-MYOQPVCSSA-N 300.442 4.816 30 1 DJEF endogenous,in-man CC[C@H](C1=C(O)O[C@H]2CCCCCC[C@H]2C1=O)c1ccccc1 299810054 FQRSFLXHOQMVBD-BBWFWOEESA-N 314.425 4.888 30 1 DJEF O=C1/C(=C/c2cccc(F)c2)CCc2nc3ccccc3cc21 1857650302 OVXFDKYDXIMHFR-XNTDXEJSSA-N 303.336 4.586 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)O1 2356495080 DXIFQDQNWLQSCN-LERVOYGESA-N 320.473 4.974 30 1 DJEF COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1 36388391 OJFMWCBDEIWREH-OAHLLOKOSA-N 312.796 4.879 30 3 DJEF C=C1C(=O)N(c2ccccc2)N(C)[C@@H]1CCCCCCCCC 299863624 LGPQPZWKIMFPID-LJQANCHMSA-N 314.473 4.946 30 1 DJEF CC#CCCCCCCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587956441 CALLDVOZRMMQMM-UHFFFAOYSA-N 317.364 4.517 30 1 DJEF C=C[C@@]1(C)CC[C@H](C2=CC[C@H](O)C(C)(C)OC2)C[C@@H]1C(=C)C 39130070 PUTSVFNWEZYJDF-NFBUACBFSA-N 304.474 4.657 30 1 DJEF C=CCCCCC[C@@H](O)[C@H](C/C=C\C/C=C\CC)OC(C)=O 238754282 BTOBLOUJOCZMHY-PZKRYTKLSA-N 308.462 4.718 30 1 DJEF C=C[C@](C)(O)CCC=C1C[C@H](C=C(C)CCC=C(C)C)OC1=O 2356433209 AYKMUWWDCKYTDG-ICSRJNTNSA-N 318.457 4.638 30 1 DJEF C=CCCCCCCCCC(=O)NCc1ccc(OC)cc1 28567701 AZTOJNFOJHNDQE-UHFFFAOYSA-N 303.446 4.618 30 1 DJEF CC1=C(CC/C(C)=C/CO)[C@@]2(C)CCC[C@](C)(C=O)[C@@H]2CC1 238745039 BMTOUTMHFDTNPJ-XNVZFUIXSA-N 304.474 4.827 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cc(Cl)ccc1F 587916263 HNSBGUMWCFXDJT-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356310723 FGPGANCDNDLUST-BCRJPVCJSA-N 316.485 4.659 30 1 DJEF C=C1C=C2[C@@](C)([C@@H](C)CC[C@]23CCC[C@H]3CO)[C@H]2[C@@H]1C2(C)C 85545242 DZSCGINFEOSNGD-MZLODTNOSA-N 300.486 4.970 30 1 DJEF biogenic,in-vitro Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCC#N)cc1 587647266 TZEHQQPWGLKYLN-UHFFFAOYSA-N 305.337 4.508 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2c(C)ccnc12 587911879 WGFWEIPLNYFKSB-UHFFFAOYSA-N 321.807 4.913 30 1 DJEF CCCCCCCC[C@@H]1CCC(=O)c2c(O)nc(C)c(OC)c21 2356389364 SQHHGSWNKZJRQQ-CQSZACIVSA-N 319.445 4.915 30 1 DJEF Cc1ccc(O[C@H](C)C(=O)c2coc3cc(C#N)ccc23)c(C)c1 587278816 MAFQWSJAEMHGNO-CQSZACIVSA-N 319.360 4.572 30 1 DJEF CCC/C(CC)=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 1857643750 HYAFSICDHOBLRM-ATVHPVEESA-N 318.402 4.696 30 1 DJEF CCc1ccccc1/N=C/C1=C(O)C[C@@H](c2ccccc2)CC1=O 104695929 AXDUEIXMUKESIA-FEMWLQECSA-N 319.404 4.910 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](C)CC 238744859 YVFDZWLCKVJGJF-BZKOLOJLSA-N 322.489 4.647 30 1 DJEF C=C1C[C@@]23C=C[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 257402118 CZTZKVUEUYRGFD-LOBZHTCKSA-N 300.442 4.816 30 1 DJEF endogenous,in-man C=C1CCC=C(C)C[C@@H](O)C2=C(C(C)(C)O)CC[C@]2(C)CC1 2356607930 WPTZTZBRNZZGLM-XLIONFOSSA-N 304.474 4.682 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCC(C)=CCO 2356632223 XPOXMCZWWZPWDK-MISYRCLQSA-N 306.490 4.619 30 1 DJEF CCCC[C@]12CCC(=O)C(c3ccco3)=C1c1ccc(O)cc1C2 34633769 ZUMQFABIHNHCCM-OAQYLSRUSA-N 322.404 4.992 30 1 DJEF CC[C@@H](C#Cc1cccc(C)n1)Sc1cccc(Cl)c1 38147826 XABPGPSOWAGWFX-INIZCTEOSA-N 301.842 4.966 30 1 DJEF N#Cc1cc2ccccc2nc1-c1c[nH]c2cc(F)c(F)cc12 73295598 XUSPUCODTVZCPZ-UHFFFAOYSA-N 305.287 4.533 30 1 DJEF O=[S@@](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705234 WMQZXFFCVVWIGR-QTEQDKRBSA-N 320.413 4.559 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C=C[C@](C)(O)CC[C@H]21 2356585177 GOPQMHRRJQRZMP-LFGUQSLTSA-N 302.458 4.602 30 1 DJEF CC(=CCO)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@@H]1C 2356631042 NSPVQWDBJCPQCW-VPWXQRGCSA-N 304.474 4.683 30 1 DJEF C=CCCCCC[C@@H](OC(C)=O)[C@H](O)CC=CCC=CCC 2356640813 RSVGLGCOMGQPBO-RTBURBONSA-N 308.462 4.718 30 1 DJEF C=CCc1cc(C)c(O)c(C)c1CCCCNCc1ccccc1 169327731 PRJUASUTZXUHPR-UHFFFAOYSA-N 323.480 4.850 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](C)CC 238766819 YVFDZWLCKVJGJF-PNYRHPDPSA-N 322.489 4.647 30 1 DJEF C[C@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 17221457 OKZJJNGCIWTGDK-YXUGBTPSSA-N 323.396 4.568 30 1 DJEF Cc1ccc2ccc(-c3cc(Br)cc(C#N)c3)cc2n1 28823073 UCLWCGCRIQDNMD-UHFFFAOYSA-N 323.193 4.844 30 1 DJEF in-vivo C=C/C(C)=C\C[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CC(=O)C[C@@]12C 523042134 JHPRIWZCNRYXGI-TVJXMWSVSA-N 316.441 4.551 30 1 DJEF biogenic CCCCCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2 587873910 PGLFVLHQLGOFID-UHFFFAOYSA-N 302.349 4.796 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)o1 587915438 VHYOVCLSSIRDSK-UHFFFAOYSA-N 314.690 4.555 30 1 DJEF CC(=CCO)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356597034 RYPCTVVIBCANOP-POAQFYNOSA-N 304.474 4.683 30 1 DJEF CCCCCCCCCC#CC=CCCC[C@H](OC)C(=O)O 2356788326 CBXYFNHEZBHDKO-SFHVURJKSA-N 308.462 4.957 30 1 DJEF Fc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1F 1857542569 MUTYIAFMSPOFEO-DJKKODMXSA-N 315.348 4.534 30 1 DJEF CCCCCCCCCCC[C@H](O)C[C@@H]1CC(=O)C=C(C)O1 2356333581 UJMNOSJXLDJKDE-PKOBYXMFSA-N 310.478 4.920 30 1 DJEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CCO)CC[C@H]12 2356498367 UQTWKHIKMJNREL-FXCJMKEASA-N 316.485 4.517 30 1 DJEF C=C[C@@H](C=CCCc1ccc(O)cc1)c1cc(OC)ccc1O 2356712149 RFSYFVICCUAVCJ-INIZCTEOSA-N 310.393 4.565 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@@H]1C=C[C@H]1CCCCCCC(=O)O1 2356798730 SUZKWDOFAOAZEF-CEXWTWQISA-N 318.457 4.879 30 1 DJEF C=CC(C)(C)c1cc2ccc(OC)c(/C=C/C(=C)C)c2oc1=O 14616064 ZCHGCYXNSBHAEG-CSKARUKUSA-N 310.393 4.855 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)[C@H](O)CC[C@@]23C)O1 38881652 JJZSRKRSWWPWCJ-XLQBFBSWSA-N 306.490 4.714 30 1 DJEF C/C1=C\CC(=O)/C(CO)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C 199889676 AIJPLLCYKKDRHR-BMOYDIKJSA-N 302.458 4.603 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1C1(C#N)CCC1 587901755 QQAGSVLZAXZOPP-UHFFFAOYSA-N 321.807 4.694 30 1 DJEF N#Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)c(N)oc2c1 1857648360 SEPVWVBSHYIQPL-UHFFFAOYSA-N 317.270 4.649 30 1 DJEF C=C[C@]1(C)CC[C@H](C(C)=CC[C@@H](O)C(C)(C)O)C[C@H]1C(=C)C 2356506131 CFHHZCDUEIUCET-PNYFIKQUSA-N 306.490 4.639 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C=C[C@@](C)(O)CC[C@H]21 2356585176 GOPQMHRRJQRZMP-JYBIWHBTSA-N 302.458 4.602 30 1 DJEF N#Cc1ccc(Oc2ccc(-c3ccncc3)cc2O)c(Cl)c1 29060879 XNNKBVIHPSHNHS-UHFFFAOYSA-N 322.751 4.772 30 1 DJEF C/C(=C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12 238744985 UDVZMOTUBCVGTA-KOEWYLJDSA-N 304.474 4.634 30 1 DJEF Cc1ccc(C=NCCNc2ccnc3cc(Cl)ccc23)cc1 1857744258 KISYKNFNKIGEAK-UHFFFAOYSA-N 323.827 4.728 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@H](O)C(C)=CC[C@H]12 2356528646 CRLWWIJCRZSNJO-HLNWXESRSA-N 302.458 4.602 30 1 DJEF CC[C@H]1O[C@H]1CC=CCC=CCCCCCCCC(=O)OC 2356597865 WXOURJJDULGFAF-MSOLQXFVSA-N 308.462 4.960 30 1 DJEF C=C1CCC=C(C)CCC2=C(C)CO[C@H]2C=C(C)CC[C@H]1O 2356654066 VZFJKMILHUWBJL-UXHICEINSA-N 302.458 4.866 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356686778 SFVXZSDFKHJFIY-CMKODMSKSA-N 316.441 4.633 30 1 DJEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@H]1OC1(C)C 140257592 FWXVIRPYGIZLJY-ZLDOSZBNSA-N 304.474 4.874 30 1 DJEF N#Cc1ccccc1SCc1nc2cc(Cl)cc(F)c2[nH]1 586964658 IYHLURKOSAMICC-UHFFFAOYSA-N 317.776 4.519 30 1 DJEF CC[C@H](OC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905868 LFKXUAZFGYOBLT-SFHVURJKSA-N 314.812 4.846 30 1 DJEF C#C[C@@H](O)[C@@H](CCCCCCC=CCCCCCC)C(=O)O 2356347027 IJCKPMJBMKKRIP-QZTJIDSGSA-N 308.462 4.549 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1 137148185 UQDSVPUPHKZKFH-LWFMFQAFSA-N 306.490 4.714 30 1 DJEF Cc1cc(C)cc(O[C@H](C)C(=O)c2coc3cc(C#N)ccc23)c1 587278161 DQFAADYTSSTDAO-CQSZACIVSA-N 319.360 4.572 30 1 DJEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@H](C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 685935674 UDWJCUSHQNQZOK-GYGOWQKVSA-N 302.458 4.579 30 1 DJEF biogenic,in-vitro N#Cc1ccc(N=c2cc(-c3ccccc3)[nH]c3ccccc23)cc1 1857586148 YDIZFRBIKCDJDU-UHFFFAOYSA-N 321.383 4.939 30 1 DJEF C=C(C)c1cc2c(cc(OCC=C(C)C)c3ccc(=O)oc32)o1 69481964 SGLHPSWYNWJWRD-UHFFFAOYSA-N 310.349 4.917 30 1 DJEF biogenic,in-vitro Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21 147403666 DHVDQXWHRNTAOC-QGMBQPNBSA-N 304.180 4.631 30 1 DJEF C=CCc1cccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587152233 YDVKRKSPTDNMPG-NSHDSACASA-N 314.335 4.710 30 1 DJEF CCCCCC=CC[C@@H]1C=CC(=O)[C@H]1CC=C[C@H]1CCC(=O)O1 2356634618 IOEBLBXUQYAOAK-SQNIBIBYSA-N 316.441 4.536 30 1 DJEF C=C1CC/C=C(\C)C/C=C2\[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O 14449265 NKHTWDHIBRDYEV-HINAODHBSA-N 302.458 4.602 30 1 DJEF CCCCc1ccc(-c2nc(/C=N/c3cccnc3)c(O)o2)cc1 103537878 ARQKEMDJTXHHSJ-FYJGNVAPSA-N 321.380 4.535 30 1 DJEF C/C1=C\[C@H](O)C[C@]2(C)O[C@@H]2C[C@@]2(C)CC=C(C(C)C)[C@@H]2CC1 238763443 GTWKSBPPTRIYOE-SLJZJXPLSA-N 304.474 4.634 30 1 DJEF Cc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1C#N 587187066 AKARLHFSVWTTQK-UHFFFAOYSA-N 302.164 4.717 30 1 DJEF C[C@H](C#N)[C@@]1(C(C)(C)C)NCCc2cccc(-c3ccccc3)c21 962659048 FGSWZFLEYXLTLS-OPAMFIHVSA-N 318.464 4.900 30 1 DJEF N#Cc1cc(O)c(Cl)c2ccc(-c3ccc(O)c(F)c3)cc12 13645175 XCDFAEWNVRKGJA-UHFFFAOYSA-N 313.715 4.582 30 1 DJEF CCCCCCCCCCN[C@H]1CCc2ccc(O)cc2C1 42964916 DHWBTNQLQGXOGW-IBGZPJMESA-N 303.490 4.980 30 1 DJEF CO[C@H]1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21 45319602 XJJGXADVURBLRN-JOCHJYFZSA-N 324.383 4.840 30 1 DJEF CC1=C[C@@H](O)CC(C)=CCC(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C 253737846 OQTLYSXEGAWSHV-FGTMMUONSA-N 302.458 4.602 30 1 DJEF CCCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904859 AAMPOXNPWJNBIV-UHFFFAOYSA-N 314.812 4.927 30 1 DJEF C=CCc1cc(C=O)c(OC)c(-c2ccc(OC)c(CC=C)c2)c1 72114922 OGANLVYZHUVZBF-UHFFFAOYSA-N 322.404 4.640 30 1 DJEF O=C(C/C=N/c1ccccc1F)c1ccc(Br)cc1 169687945 HEAFXLZWNUOLNQ-VCHYOVAHSA-N 320.161 4.564 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CC[C@@H](C)CC(=O)O 238759412 LTXVHDUNIFEKNO-NQAGYIRISA-N 320.473 4.855 30 1 DJEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc2cc[nH]c12 587907468 NJORCBUXHHRMKR-UHFFFAOYSA-N 309.796 4.792 30 1 DJEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)(C3=CO[C@@H]4OC(=O)C[C@H]34)[C@H]12 14959853 PZPRJMGTPJGZHN-VIEOIBGJSA-N 316.441 4.589 30 1 DJEF CCCCCCCNc1nc(SC(C)C)nc2ncccc12 72181139 MBHWEDBSZMYRNR-UHFFFAOYSA-N 318.490 4.908 30 1 DJEF CC1=CCC[C@@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CC/C(C)=C/CO 238742896 OGLNPIKVWZHWNL-RQPRISPCSA-N 304.474 4.683 30 1 DJEF C/C=C(\C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C=C12 238779929 SAOVQBGYRBTVLK-CUEVWVLGSA-N 316.441 4.536 30 1 DJEF O=C1/C(=C\c2cccc([N+](=O)[O-])c2)Sc2ccc(Cl)cc21 1857544995 DOKCRDAEDDWSAR-VGOFMYFVSA-N 317.753 4.578 30 1 DJEF CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2C[C@H](O)C(C)=CCC1 2356424709 SVRJISCYOWOJGJ-UFYCRDLUSA-N 304.474 4.944 30 1 DJEF C=C[C@](C)(O)CCC=C(C)C[C@@H](C=C(C)C)OC(=O)[C@H](C)CC 2356459987 GPAYZXDFRBRXPA-GGPKGHCWSA-N 322.489 4.964 30 1 DJEF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@@H]2O[C@H]2C(C)=C[C@@H]1O 2356792191 JLMCVINHMCVSJD-JBDAPHQKSA-N 304.474 4.800 30 1 DJEF C=C[C@]1(C)CC[C@H](C2=CC[C@@H](O)C(C)(C)OC2)C[C@@H]1C(=C)C 15169126 PUTSVFNWEZYJDF-ZCDKGFTFSA-N 304.474 4.657 30 1 DJEF biogenic O=[N+]([O-])c1ccc(Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 18045335 POCYBPOYRZDDHB-VXLYETTFSA-N 318.804 4.636 30 1 DJEF CCCCCCCCCCN[C@@H]1CCc2c(O)cccc2C1 42965107 FYRPDBZIXMNTLQ-GOSISDBHSA-N 303.490 4.980 30 1 DJEF CCCCCCCCN1CC[C@@]2(C1)O[C@@H](OC)c1ccccc12 84705867 PVYPOQGJHDQGBC-UXHICEINSA-N 317.473 4.623 30 1 DJEF C=C(CO)[C@@H]1CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\[C@@H]1O 169305692 VUIHPHBVTNHHIN-DQHUZGKNSA-N 304.474 4.705 30 1 DJEF C=CC(C)(C)c1ccc(OC)c(/C=C\C(=O)c2ccc(O)cc2)c1 213812410 IUCVKTHEUWACFB-WQLSENKSSA-N 322.404 4.761 30 1 DJEF Cc1cccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2[C@@H](C)C#N)c1 587647360 WXBHSTRAXCDWLI-LBPRGKRZSA-N 305.337 4.679 30 1 DJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(C2CCCCC2)N1 962952999 PRBHKGFZWGSLRQ-HRAATJIYSA-N 321.468 4.781 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 238768545 KPFWQGCQQPFNRP-JECYIRHJSA-N 322.489 4.649 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(CSC)cc1 587919228 JEXDGGTYPKDAEG-UHFFFAOYSA-N 302.826 4.611 30 1 DJEF C=CCCCCCCCCCCC/C=C/[C@H](O)COC(C)=O 4175576 OYZLUMCALBWJQC-VVLLFNJHSA-N 310.478 4.944 30 1 DJEF in-vitro CC[C@H](C)CO/N=C/COc1ccc(Cc2ccccc2)cc1 103286966 GWOXWDIRSSYEGT-RSZPVBOMSA-N 311.425 4.705 30 1 DJEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)OC(=O)[C@@H](C)CC 2356459986 GPAYZXDFRBRXPA-BJLQDIEVSA-N 322.489 4.964 30 1 DJEF CC(C)=CCC[C@@]1(C)Oc2ccc(O)cc2C2=CC(=O)CC[C@@H]21 2356815306 CPUBGSFPXHYHTG-AZUAARDMSA-N 312.409 4.652 30 1 DJEF C=C(C)[C@@H]1CCc2cc(C(C)C)c(O)cc2[C@]1(C)CCC(=O)O 14508458 QMBUAKNMOKTEHM-OXJNMPFZSA-N 316.441 4.777 30 1 DJEF biogenic CCCCCCCCNc1nc(SC)nc2ncccc12 43411899 DRZVDZBZGAVGBE-UHFFFAOYSA-N 304.463 4.519 30 1 DJEF CCCCCCCCCOc1ccc(F)c(C(N)=O)c1Cl 44360747 MUWLSUSBDHLVQG-UHFFFAOYSA-N 315.816 4.707 30 1 DJEF O=C(/C=C/c1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-] 49783941 OHGALPZFDVSSFG-ZRDIBKRKSA-N 303.317 4.644 30 1 DJEF O/N=C(\CSc1ccccc1)c1cccc(C(F)(F)F)c1 95576505 UTOKICRUBICBJB-XMHGGMMESA-N 311.328 4.676 30 1 DJEF O=C1C[C@@H](c2ccc(Cl)cc2)CC2=Nc3ccccc3NC=C12 103683234 HDNYSBPXZYQIPB-ZDUSSCGKSA-N 322.795 4.869 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1SC 587919218 IWXCHCVCNIKIGZ-UHFFFAOYSA-N 302.826 4.779 30 1 DJEF CCCCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 101526218 WHROYIOSKWOELO-VLGSPTGOSA-N 323.477 4.541 30 1 DJEF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1=O 221491974 PLIUCYCUYQIBDZ-SSFHJJDOSA-N 300.442 4.689 30 1 DJEF in-vivo C=C(C)[C@H]1C[C@H]2O[C@]2(C)CC/C=C(\C)CC/C=C(\C)C[C@H]1O 238747494 HKKRCLYBYAFSQW-SGUUIDAGSA-N 304.474 4.944 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C(C)C)c1 587903872 SFBNLMWDSCPTPU-UHFFFAOYSA-N 309.796 4.743 30 1 DJEF CCCCCCCCCC(=O)N[C@H](C)c1ccc(O)c(OC)c1 84704035 ZRMUGIRTOPIJJV-OAHLLOKOSA-N 321.461 4.719 30 1 DJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CC=O 85994259 LWRDHPMYEAFQJR-ATCHWDNASA-N 306.490 4.761 30 1 DJEF COc1cccc(/C=C/C=C/C(=O)/C=C/c2cccc(OC)c2)c1 169348552 ZJTKZYDKQYKPEV-YMYSFZFKSA-N 320.388 4.556 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@@]3(O)C=CO[C@]2(C)O1 2356389406 UGKNFEHFTHPYCN-ZMHJYQQXSA-N 320.473 4.565 30 1 DJEF C=C[C@@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)OC(=O)[C@H](C)CC 33951511 GPAYZXDFRBRXPA-LPKOAMBBSA-N 322.489 4.964 30 1 DJEF CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 44404427 TXMSPHFHTXABMF-UHFFFAOYSA-N 308.418 4.907 30 1 DJEF in-vitro C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 64573974 NWQWTMZVVHKXDY-UXNQKTKSSA-N 303.406 4.927 30 1 DJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 72319987 NSRKLZRKJJQJLD-TWRRNRRFSA-N 322.489 4.649 30 1 DJEF biogenic,in-vitro CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]12C 82068059 SFXPZLCQRZASKK-CWFJNAJYSA-N 316.485 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1SC 587917068 ZFBLCXYUXIDLNO-UHFFFAOYSA-N 306.789 4.609 30 1 DJEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@H]12 2356751017 IJDJHXMCFATKAA-GFLQDLJJSA-N 304.474 4.634 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H](C)[C@H](O)C=C(C)C 2356793539 KOMHBAYVZQETRC-MEBXZZOTSA-N 318.501 4.880 30 1 DJEF CC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)[C@]1(C)C=C2 14683926 BTLSNWAITRCXPG-HXUWFJFHSA-N 312.409 4.637 30 1 DJEF biogenic C=CC(C)(C)c1cc2cc(-c3ccc(O)cc3OC)oc2cc1O 13380183 XPOHPQRMFCBMHO-UHFFFAOYSA-N 324.376 4.983 30 1 DJEF biogenic,in-vitro C=C1CCC=C(C)[C@H](O)C[C@H](C(=C)C)C[C@H]2O[C@]2(C)CCC1 2356787889 BSQUKNRZBJNDPQ-MTQWCTHYSA-N 304.474 4.944 30 1 DJEF O=C1/C(=C/C=C/c2ccccc2)CC[C@@H]1CNc1ccccc1 5581863 WYQQSIAWIAZYRI-AIHLXWTISA-N 303.405 4.717 30 1 DJEF C=C(CO)[C@H]1CC/C(C)=C\CC/C(C)=C\C/C=C(\C)[C@H](O)C1 31896682 LVXDRCSHBHXOGT-KLELWORYSA-N 304.474 4.705 30 1 DJEF CCCCCCC/C=C/C(=O)/C=C\c1ccc(O)c(OC)c1 85884452 WTJRJJFXDZXSLU-LTCRFSFDSA-N 302.414 4.900 30 1 DJEF endogenous,in-man C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)O1 142732341 JICALWDNUXLSSY-DGWIIEBVSA-N 304.474 4.922 30 1 DJEF Cc1csc(Cl)c1C(=O)c1coc2cc(C#N)ccc12 587279367 HIMOMZQRHIAQLP-UHFFFAOYSA-N 301.754 4.559 30 1 DJEF N#C[C@@H]1c2ccc(Br)cc2C=C[C@@H]1c1ccccc1 133270 KTUAEQBBERGTSN-WBVHZDCISA-N 310.194 4.867 30 1 DJEF C=CCc1cccc2nc(CCC(=O)c3ccc(CC)cc3)[nH]c12 587956703 KTYFPFZZQVDYEC-UHFFFAOYSA-N 318.420 4.669 30 1 DJEF C=C(C)/C=C/c1c(OC)ccc2c1O[C@@H](c1ccccc1)CC2=O 5158143 KBXVDKBRENFYNS-SQUSKLHYSA-N 320.388 4.991 30 1 DJEF COc1ccc(Cl)cc1C(=O)/C=C/c1cnc2ccccc2c1 40576867 ZHVXJXSDFKSYOA-SOFGYWHQSA-N 323.779 4.793 30 1 DJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@H](CC[C@H](C)CC(=O)C1)C2(C)C 2356476633 HVUQARQVJLOZSN-DOPJRALCSA-N 302.458 4.890 30 1 DJEF C=C[C@](C)(CCO)[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C 2356517617 OYXOORHSNLBNGT-ORFRNNEJSA-N 308.506 4.555 30 1 DJEF N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1 95578475 MZBCZNSSHQAROD-HIFRSBDPSA-N 322.330 4.650 30 1 DJEF O=C(/C=C\N(O)Cc1ccc(-c2ccccc2)cc1)c1ccco1 100642461 MTMQWPWMVWRRTD-SEYXRHQNSA-N 319.360 4.534 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC[C@@H](C)CC(=O)O 238781445 KPFWQGCQQPFNRP-NQAGYIRISA-N 322.489 4.649 30 1 DJEF COc1ccc(-c2csc(N/N=C3\CCC[C@@H](C)C3)n2)cc1 28951727 YVZXLXBAZVCFKA-WOVJWYHUSA-N 315.442 4.797 30 1 DJEF COc1cc2c(cc1C)C(=O)C[C@]1(C)C(C)(C)CCC[C@]13O[C@@H]23 2356329433 FANICUPPJYTAOW-DFQSSKMNSA-N 314.425 4.617 30 1 DJEF C=C[C@@](C)(O)C=CC=C(C)C[C@H](C=C(C)C)OC(=O)C(C)=CC 2356632538 NLLHOWGAXBVCQA-AZUAARDMSA-N 318.457 4.660 30 1 DJEF C=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 118920122 CKYVWTCPDMRECD-PPZLUTABSA-N 316.485 4.515 30 1 DJEF C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1csc(C)n1 263614664 QPEJTGSPTXRHOD-IAGOWNOFSA-N 321.486 4.842 30 1 DJEF in-vitro CC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@@H]12)C(=O)C=CC4=O 13430634 BEQLAZCYIMTZCU-FPOVZHCZSA-N 308.421 4.652 30 1 DJEF biogenic CC(C)c1ccc2c(c1)[C@@H](O)C[C@@H]1[C@@](C)(C=O)CCC[C@]21C 14410631 XQQXJHFHNIHWNU-MTQWCTHYSA-N 300.442 4.510 30 1 DJEF biogenic,in-vitro C=C[C@](C)(O)CC[C@H]1C(C)=CC[C@@H]2C(C)(C)C(=O)CC[C@@]21C 238768984 WDRYHWJSXGKQDU-ACZWYYKOSA-N 304.474 4.681 30 1 DJEF O=C(O)c1ccc(-c2cccc(Cl)c2Cl)cc1CS 1772605427 DRYKFHDMYZDMRX-UHFFFAOYSA-N 313.205 4.788 30 1 DJEF C=C[C@](C)(O)CC[C@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 100781138 XVULBTBTFGYVRC-AFKBCAQJSA-N 308.506 4.697 30 1 DJEF endogenous,in-man O=C1C[C@H](c2ccccc2)CC(O)=C1SCc1ccccc1 299828939 OVACUAFASUXHKW-MRXNPFEDSA-N 310.418 4.836 30 1 DJEF CC[C@@H](C1=C(O)O[C@@H]2CCCCCC[C@@H]2C1=O)c1ccccc1 6424528 FQRSFLXHOQMVBD-IXDOHACOSA-N 314.425 4.888 30 1 DJEF C/C1=C/C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 15159571 UOOSOJLICIHJEA-DBXYJQKGSA-N 302.458 4.842 30 1 DJEF CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(O)cc1 43122372 VAZXJCOFWVGUSB-GOSISDBHSA-N 311.406 4.514 30 1 DJEF CC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=CC(=O)[C@@](O)(CC)O1 2356847898 PAKCBQUQPXFYFI-XMDUPGNXSA-N 308.462 4.613 30 1 DJEF CC1=C(C)C2=CC(=O)c3c(c(O)c4oc(C)cc4c3O)[C@]2(C)CC1 13377184 JQHMNZBYDQWTGD-HXUWFJFHSA-N 324.376 4.663 30 1 DJEF biogenic CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3)c2O)O1 84710853 GOMIYTVCUAOKNL-WEVVVXLNSA-N 324.351 4.612 30 1 DJEF C[C@]1(C=O)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)c3cocc3CC[C@@H]12 140171218 YFZYFNYVLQHVOU-KNJMJIDISA-N 300.442 4.905 30 1 DJEF N#Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1F 587143670 CZPJRTHKWOSVOU-UHFFFAOYSA-N 306.127 4.547 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(C)nc2c1 587906960 AQAILXSSFIMNOU-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=C(CO)[C@@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1 1857608146 CVASFYMATCVGGR-AABGKKOBSA-N 304.474 4.946 30 1 DJEF CC(C)c1ccc(NC(=S)N/N=C2\CCCC[C@@H]2C)cc1 12592072 YKNYKAVWSIIXCS-NIGUIEARSA-N 303.475 4.663 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@@](C)(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 15168692 POQLUTMXUBSNEN-ABWGISGVSA-N 320.473 4.808 30 1 DJEF endogenous,in-man C/C(=N/Nc1ncnc2sc(C(C)C)cc12)c1cccs1 40898901 ZEUMKOIHVKNQCP-ZDLGFXPLSA-N 316.455 4.712 30 1 DJEF N#Cc1ccc2c(C(=O)c3cccc(Cl)c3Cl)coc2c1 587278896 WGKJCJREEXHQAC-UHFFFAOYSA-N 316.143 4.842 30 1 DJEF N#Cc1cc([N+](=O)[O-])ccc1Oc1c(Cl)cccc1Cl 3611791 FTFFUZVVMFWVSE-UHFFFAOYSA-N 309.108 4.566 30 1 DJEF CC1=C2CCc3cc(/C=C\c4ccccc4)ccc3N2CCC1=O 13580680 QAVWUNVDFXKYFK-FPLPWBNLSA-N 315.416 4.856 30 1 DJEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)CC(=O)[C@@]3(C)O[C@H]3C[C@H]12 169666263 NWFRKUSAZFQODI-AEQHSMIFSA-N 302.458 4.532 30 1 DJEF CNc1ccc(C(=O)/C=C/c2cc3ccccc3nc2Cl)cc1 473114712 PDZNADKPUWOQCU-DHZHZOJOSA-N 322.795 4.826 30 1 DJEF Fc1cc(F)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586900656 CTUPDZXFJROMJH-UHFFFAOYSA-N 320.298 4.501 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC2CC2)cc1 587905560 ZLSDYDANOOLSDZ-UHFFFAOYSA-N 324.807 4.731 30 1 DJEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)C)C(=O)OC[C@H]12 2356312751 JIMPLIPTKQIYKW-PKOBYXMFSA-N 300.442 4.991 30 1 DJEF CCCCCCCC=CC(=O)C=Cc1ccc(O)c(OC)c1 2356532756 WTJRJJFXDZXSLU-UHFFFAOYSA-N 302.414 4.900 30 1 DJEF C=C1[C@@H](CCC(C)=CC(=O)O)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356820632 FMYLHDOPJATPCU-VIPLHTEESA-N 320.473 4.567 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=CC1=O 1842621 VPRHEJGLNUDEEH-DOVSJBTNSA-N 312.453 4.810 30 1 DJEF biogenic C[C@H](/N=C(\S)Nc1ccccn1)c1cccc2ccccc12 13477179 FUDRPEQTTNPICJ-ZDUSSCGKSA-N 307.422 4.694 30 1 DJEF CCO/C=N/c1c(C#N)cc(-c2ccccc2)n1-c1ccccc1 64448678 VFPXYCLQMLILNU-PXLXIMEGSA-N 315.376 4.712 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1C(C)=O 587900719 QEJOIJBTDXCSTM-UHFFFAOYSA-N 319.187 4.604 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@@]2(C)[C@H]1CC/C(C)=C/CO 43510081 FSLWKIHHQUNBQK-WVVDRTDYSA-N 304.474 4.683 30 1 DJEF CCCC/C(=N\OC)c1ccc(-n2cnc3ccccc32)s1 117606537 ZXDJHCBHUPCLQE-XMHGGMMESA-N 313.426 4.628 30 1 DJEF C=CCc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(CCC)CC3 209433716 WWLWGSVJCNEFEH-IBGZPJMESA-N 319.448 4.653 30 1 DJEF in-vitro C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)CO 257460135 JYOVNNXXPXAUHB-FUMNGEBKSA-N 306.490 4.619 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CCC(C)=CCC1 2356693851 PXXDKMKWGWLUHN-ABSDTBQOSA-N 304.474 4.826 30 1 DJEF COc1ccc(-c2ccc3cccc4c3c2C(=O)C(O)=C4)cc1 49582901 IDDOHJSCLCKCAC-UHFFFAOYSA-N 302.329 4.611 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C)O[C@@H]1CO 238752194 CLZNLMCOGWTWKC-OCBLOMHFSA-N 306.490 4.715 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)O1 257514382 POQLUTMXUBSNEN-ZPRVUSMLSA-N 320.473 4.808 30 1 DJEF endogenous,in-man C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(OC)CC1 653745783 USABAPPSNNMGCA-GZSKETOLSA-N 318.501 4.881 30 1 DJEF O=c1cc([C@H]2CCC[C@@H](S)C2)oc2c1ccc1ccccc12 1857611435 BYWNGQBJULHRGW-UONOGXRCSA-N 310.418 4.902 30 1 DJEF C=C[C@](C)(O)C=CC=C(C)[C@H](CC=C(C)C)C(=O)OC(C)=CC 2356573166 BSTMIPZTLFNOOS-ICSRJNTNSA-N 318.457 4.865 30 1 DJEF CC1=CC(=O)C[C@]2(C)CC[C@@H](/C(C)=C/C=C/C(C)(C)O)C[C@@H]12 14506907 BQQIWANTQQHPOM-UFRHCUBXSA-N 302.458 4.602 30 1 DJEF CC(C)C1=C[C@]2(CC1=O)C(=O)CC[C@@H]1C(C)(C)CCC[C@@]12C 14616039 SXAMVLLELNWDFC-UXPWSPDFSA-N 302.458 4.724 30 1 DJEF biogenic,in-vitro Cc1ccc(C(=O)/C=C/c2nc3ccc4c(c3[nH]2)CCCC4)cc1 587966471 USYRSMMKTHZRLY-OUKQBFOZSA-N 316.404 4.646 30 1 DJEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@H]1CC[C@@H]2C#N 1772608902 QAOFFMPLTCFECC-OJWHBJTBSA-N 301.474 4.530 30 1 DJEF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C=O 2356530507 OGLNPIKVWZHWNL-MTQWCTHYSA-N 304.474 4.683 30 1 DJEF CCn1cc(/C=C/C(=O)c2coc3ccc(Cl)cc23)c(C)n1 587275994 JENPHFZLHQCSNZ-GQCTYLIASA-N 314.772 4.507 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCc1ccoc1 15156344 SFLYEWVKFHGVIX-YAVHWGEVSA-N 302.458 4.982 30 1 DJEF biogenic O=C(/C(=C/c1ccccc1)c1ccc(O)cc1)c1ccc(O)cc1 27555540 KBIROZFRRGUECR-XSFVSMFZSA-N 316.356 4.521 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 238739297 GGNSDXDNILUKAW-IEJRGFGGSA-N 304.474 4.634 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1CCCC#N 587901483 FDSBOBOVXAYQQM-UHFFFAOYSA-N 309.796 4.595 30 1 DJEF CCCCCCCC[C@@H]1CC[C@H](O)[C@H](Cc2ccccc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c1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O 14508604 HTOAHNGZMIHCSH-OXQOHEQNSA-N 314.425 4.605 30 1 DJEF biogenic CC(=CC(=O)O)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 2356542069 SLMFLTPPPXRYHP-FPWFTKFVSA-N 318.457 4.775 30 1 DJEF CCCCCCC=CC=CC=C[C@H]1OC(=O)CCC=CC[C@@H]1O 2356616574 YHSIMUQNXIQUIR-RBUKOAKNSA-N 318.457 4.638 30 1 DJEF N#Cc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1 34005164 XJORFSBXGDSFOQ-UHFFFAOYSA-N 322.371 4.912 30 1 DJEF C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1 169336369 UOOSOJLICIHJEA-BYRFJEPNSA-N 302.458 4.842 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C\C1=CCOC1=O 238789508 HVTQZHAAIRBKHO-RVXRSYSXSA-N 300.442 4.825 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cccc(Cl)c1F 587916055 AZGKFYKTYGCAAC-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF COc1ccc(C(=O)/C=C/c2cnc3ccccc3c2)cc1Cl 40764278 SIJYDAPQQITCQY-SOFGYWHQSA-N 323.779 4.793 30 1 DJEF COc1ccc(C(=O)c2cccc(/N=C/c3ccccc3)c2)cc1 49803498 FEQXSTDKYULTST-PXLXIMEGSA-N 315.372 4.677 30 1 DJEF CC1=CCC[C@@]2(CO)O[C@H]2CCC(C)=CC=C(C(C)C)CC1 2356792041 JGJPOMXNSGNCSF-PMACEKPBSA-N 304.474 4.946 30 1 DJEF C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1 64564537 PHRXHZRDJNSXDF-FWORZXNSSA-N 310.426 4.660 30 1 DJEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@H]2OC 85546508 LHAUUSNCPOYKMQ-ITEKTMBMSA-N 324.464 4.586 30 1 DJEF biogenic,in-vitro C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@H]2C#N 13834658 DVTDUTYENPZLFP-UYEYMFBJSA-N 301.474 4.530 30 1 DJEF CCCCCC#C/C=C/C=C/CCCCC(=O)N1CCCC1 15273988 JCHRJESAIGMVCT-BNFZFUHLSA-N 301.474 4.865 30 1 DJEF C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CCC1=O 169315254 XQEIHGLRZVLPOP-WPLUQHCRSA-N 314.425 4.600 30 1 DJEF C/C(=C\C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12 238732606 UDVZMOTUBCVGTA-RBFKKOESSA-N 304.474 4.634 30 1 DJEF C#CCOc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1 587563865 LTKBVUXOSYDBNO-UHFFFAOYSA-N 317.175 4.549 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@]3(C)CCCC(C)(C)[C@]3(O)C=CO[C@]2(C)O1 2356389403 UGKNFEHFTHPYCN-ABHMUUKNSA-N 320.473 4.565 30 1 DJEF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2 13302359 BYISLTMARMJFNI-SLFFLAALSA-N 300.442 4.725 30 1 DJEF C/C1=C/C(=O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C\CC1 169364139 NADZCBHRMMBZFH-KEOSMVHPSA-N 304.474 4.992 30 1 DJEF C=C(CO)[C@H]1CCC(C)=CCCC(C)=CCC=C(C)[C@H](O)C1 299815954 LVXDRCSHBHXOGT-VQTJNVASSA-N 304.474 4.705 30 1 DJEF C[C@]12C[C@H]3CC[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3C[C@@H]1CC[C@@H]2C#N 1772608903 QAOFFMPLTCFECC-OMDJLQRUSA-N 301.474 4.530 30 1 DJEF Cc1cc(C(=O)/C=C/c2cccc3[nH]ccc23)c2ccccc2n1 1857585926 LGHRXUZBJFPFJQ-MDZDMXLPSA-N 312.372 4.921 30 1 DJEF N#Cc1cc(-c2ccc(O)c(F)c2)cc2ccc(O)c(Cl)c12 13645117 DGVWRZXKKCDNLS-UHFFFAOYSA-N 313.715 4.582 30 1 DJEF C=C1C[C@@]23C=C[C@H]4[C@@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 100780461 CZTZKVUEUYRGFD-CWQWKTJFSA-N 300.442 4.816 30 1 DJEF endogenous,in-man CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CCO 2356652380 YQBWIXCLEMHBEA-NEILBQKWSA-N 306.490 4.763 30 1 DJEF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C=O)[C@H]4CC[C@]3(CC1=O)C2 33830128 OCGKWGADQOSSPQ-FHZWTMRJSA-N 302.458 4.557 30 1 DJEF biogenic,in-vitro N#Cc1ccc2[nH]c(-c3ccccc3)c(-c3ccc(F)cc3)c2n1 40430704 IIXMQCCTIQXBBO-UHFFFAOYSA-N 313.335 4.908 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]2(C)O1 95912138 ZDNBQBRCMOVBQP-RBLKCTMESA-N 306.490 4.714 30 1 DJEF biogenic,in-vitro N#Cc1cccc2nc(-c3cc(-n4cccc4)ccc3Cl)[nH]c12 587052873 QTTPZLFDCJCJKE-UHFFFAOYSA-N 318.767 4.546 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CC[C@@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C=C12 2356535280 SAOVQBGYRBTVLK-LXGCGDOSSA-N 316.441 4.536 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356686779 SFVXZSDFKHJFIY-NLWGTHIKSA-N 316.441 4.633 30 1 DJEF CC(C)c1cc2c(cc1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C 13480960 UOEVICMTDWNADZ-HXUWFJFHSA-N 314.425 4.992 30 1 DJEF biogenic Cc1cccc([C@H](O)[C@@H]2O[C@H]2c2ccc(-c3ccccc3)cc2)c1 221253459 PRMBUCYJPSIBJB-FKBYEOEOSA-N 316.400 4.836 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@H](C)CCO 238743369 BFXCVRZEFFWFIC-FXTJJVCJSA-N 308.506 4.555 30 1 DJEF CSc1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587066870 IQUZHFWSEFGSMX-UHFFFAOYSA-N 312.825 4.646 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(Cl)c(C)c2[nH]1 587067398 YMJJEVQDZBPALP-UHFFFAOYSA-N 315.203 4.886 30 1 DJEF C=CCc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587153168 WQQZNEZBLZAJKH-KBPBESRZSA-N 310.347 4.841 30 1 DJEF C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1ccccn1 169728109 WNTPXOQNXPGJNH-PIBWJKQFSA-N 319.393 4.922 30 1 DJEF CCCCC[C@@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 195141901 XVEUTSYMDSLSBX-USRHFZIESA-N 316.441 4.536 30 1 DJEF Cc1ccc(Sc2cncc3sc(/C=N/O)cc23)cc1 13862335 IKLIWVJJRPHCBK-REZTVBANSA-N 300.408 4.564 30 1 DJEF CCCCCCCCCCCCCCC(=O)NC1CCNCC1 42963795 UWDCVZLFYVDTIP-UHFFFAOYSA-N 324.553 4.946 30 1 DJEF CCCCCCCCCCNc1cc(Cl)nc2ccnn12 169317414 KVAKFBSUQPPXQC-UHFFFAOYSA-N 308.857 4.935 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 238781524 POQLUTMXUBSNEN-VQSWZGCSSA-N 320.473 4.808 30 1 DJEF endogenous,in-man C=CCc1cccc2nc(-c3csc(-c4ccc(C)o4)n3)[nH]c12 587017440 WRNXTWWDDDDKTK-UHFFFAOYSA-N 321.405 4.983 30 1 DJEF C=C[C@@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(=O)CC(C)C 2356551317 ZRAJVUKKOQZPOA-AZUAARDMSA-N 322.489 4.964 30 1 DJEF CC1=CC(=O)C=C(C)CC[C@H](C(C)C)C=C[C@](C)(O)CCC1 2356687154 GLEHKAYEDDWOBW-AZUAARDMSA-N 304.474 4.992 30 1 DJEF C=C1CCC=C(C)[C@H](O)C[C@H](C(=C)C)C[C@@H]2O[C@@]2(C)CCC1 2356787891 BSQUKNRZBJNDPQ-YRPNKDGESA-N 304.474 4.944 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]12 5566220 GUSAEAVUMKCIQK-GFLWRXIMSA-N 302.458 4.842 30 1 DJEF CC(C)COc1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587278294 FEVRUKUKNASDDA-UHFFFAOYSA-N 319.360 4.570 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2nccc(C)c2c1 587908563 BAHSCFXVIZNGKF-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=C[C@]1(C)CO[C@H]2[C@@](C)(CC[C@H]3C(C)(C)[C@H](O)CC[C@]32C)C1 238747039 UKYVQWYUNPASLM-CJEFFJQMSA-N 306.490 4.571 30 1 DJEF N#Cc1cccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc12 587165366 SIXGTTRUFVOJSC-UHFFFAOYSA-N 319.364 4.969 30 1 DJEF COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1 587630171 GNLUZLFAVIHBJA-UHFFFAOYSA-N 300.720 4.508 30 1 DJEF C=C(CC(=O)O)C(=O)C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@]12C 2356337016 PWXUPSXCSMQJEY-WRWLIDTKSA-N 318.457 4.775 30 1 DJEF CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C 28948347 ZTABTZLYQLPXEC-SSZFMOIBSA-N 324.540 4.705 30 1 DJEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(O)C1 238761413 SLXCYTNYRZXIDN-HHUCQEJWSA-N 304.474 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)C)c2n[nH]cc2c1 587907854 VTIWQQPGAUQOGH-UHFFFAOYSA-N 324.811 4.748 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CC=C(C)C 2356510410 XVPDOCBZABKZFW-OMZCVMJRSA-N 302.458 4.842 30 1 DJEF CC1=CC(=O)C=C(C)CC[C@@H](C(C)C)C=C[C@@](C)(O)CCC1 2356687156 GLEHKAYEDDWOBW-QUCCMNQESA-N 304.474 4.992 30 1 DJEF O/N=C1\c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1 95592132 GKBQFWVYFULBAN-XTQSDGFTSA-N 324.383 4.897 30 1 DJEF CCC(C)(C)c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 586881544 NFPMWGNJRYGFSR-UHFFFAOYSA-N 314.392 4.661 30 1 DJEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(C)cc1Cl 587900688 PFAWDDYITYROOO-UHFFFAOYSA-N 321.203 4.719 30 1 DJEF C=C1CC[C@@H]2C(=C(C)C)CC[C@]2(C)C[C@H](O)C(C)=CC[C@@H]1O 2356552368 NIOCAVKAQAULTR-FUMNGEBKSA-N 304.474 4.537 30 1 DJEF CCCCCCCCc1ccc(CC[C@H](N)CCC(=O)O)cc1 36178151 UUODWPRHRNIITI-IBGZPJMESA-N 319.489 4.714 30 1 DJEF in-vivo CC(C)=C1C(=O)C[C@]2(C)C/C=C(/C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 169293033 DAAUGGLPOJTNDZ-NEPXEMLESA-N 302.458 4.986 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC[C@@H](C)CC=O 238741345 HYXULMWPHCMLGR-WGLCMCTQSA-N 320.473 4.855 30 1 DJEF COc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Cl 587188193 OGLZHZBFVHJCRT-JTQLQIEISA-N 311.772 4.519 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O 43510909 RNWHJFUXZQBBLK-GVEXGNBASA-N 320.473 4.855 30 1 DJEF CCCCCCCC#CCC#CCC#CCCCCC(=O)O 102182574 RSMFQLSQGBXLJC-UHFFFAOYSA-N 300.442 4.782 30 1 DJEF CC/C=C\C/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C/CCCC(=O)O1 169371333 VZWNYWSEUACDLE-IGACFYDGSA-N 316.441 4.655 30 1 DJEF N#Cc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587074637 YVXQJVGCWLTYGW-UHFFFAOYSA-N 307.784 4.558 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@]3(C)CC(=O)C(C(C)C)=C3[C@H]2CC1 2356746566 DNAOJSASUJOVEF-JSNMRZPZSA-N 300.442 4.644 30 1 DJEF CC1=CCCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC[C@@]2(C)O[C@H]2CC1 2356828386 IGBVBNCWEWYJRK-HLNWXESRSA-N 318.457 4.568 30 1 DJEF CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@@]2(C)C(=O)C=C(C)CC[C@H]12 3934148 CMHJRVRWFDDFCR-DLVXIWMQSA-N 302.458 4.890 30 1 DJEF C=C[C@@]1(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 15168652 CMXOSVFYCJCFHE-ZRSLWSEBSA-N 306.490 4.715 30 1 DJEF C=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(=O)CC(C)C 28536982 ZRAJVUKKOQZPOA-YFFARGKUSA-N 322.489 4.964 30 1 DJEF C[C@@H](C/C=C/C#CC(C)(C)CO)Cc1cccc2ccccc12 29545082 IQMBPBKONADBGF-WRFKIARRSA-N 306.449 4.987 30 1 DJEF CC(C)c1cc2c3c4c(oc3c1O)CCC(C)(C)C4=C(O)C2=O 85690113 QMMHCNLBCCSLSD-UHFFFAOYSA-N 312.365 4.700 30 1 DJEF C=C[C@@]1(C)CC(=O)[C@@H](C(=C)C)[C@@H]1/C=C(\C)CCC(=O)C(C)C 238762497 AJYXFWSQBPIZLT-NDRHOYOBSA-N 302.458 4.912 30 1 DJEF C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC(=O)[C@H]1OC1(C)C 2356476080 ZVENUXRGGULVSM-UYAOXDASSA-N 320.473 4.513 30 1 DJEF C=C(C)C[C@@H]1C[C@H](C)[C@@H]2CC[C@](C)(NC=O)[C@@H]3CCC(=C)[C@@H]1[C@H]23 2356734899 DIGFXLWYKNYMMN-LQDXZBFHSA-N 315.501 4.722 30 1 DJEF O=C1C(=O)C2=C(CCCC2)C(O)=C1CCCC1CCCCC1 100942707 NISINTGJKRUTHH-UHFFFAOYSA-N 302.414 4.572 30 1 DJEF C=C[C@]1(C)CC(=O)[C@@H](C(=C)C)[C@H]1C=C(C)CCC(=O)C(C)C 2356663304 AJYXFWSQBPIZLT-LSTHTHJFSA-N 302.458 4.912 30 1 DJEF C=C[C@@H](C1=C(O)OC2(CCCCCC2)CC1=O)c1ccccc1 5853162 LXYHSKMQADUXJP-MRXNPFEDSA-N 312.409 4.808 30 1 DJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(N)=O)CCC[C@@]23C)C1 27639884 FSECCYUGWXZVHQ-YANNOABASA-N 301.474 4.607 30 1 DJEF C/C(=C\CC[C@H](C)OC(=O)OCC(C)C)CC[C@H]1OC1(C)C 27744417 ORKHGKDJTGNFSW-LSHVTDEISA-N 312.450 4.868 30 1 DJEF N#CCCCOc1ccc(OCc2cccc(Cl)c2)cc1 28220597 LBPARAKBMXNFQC-UHFFFAOYSA-N 301.773 4.602 30 1 DJEF CN(C[C@@H]1CCC/C(=C\c2ccccc2)C1=O)c1ccccc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biogenic,in-vitro C[C@H]1C(=NO)[C@H](C)[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 17221452 OKZJJNGCIWTGDK-KODHJQJWSA-N 323.396 4.568 30 1 DJEF C=CCN([C@H]1CCCc2ccccc21)[C@@H]1CC(=O)c2ccccc21 45254413 YYCGRDHNYBHNQY-LEWJYISDSA-N 317.432 4.880 30 1 DJEF C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccco1 95576004 ZCGHDUAOSQHIEE-OCKHKDLRSA-N 319.336 4.517 30 1 DJEF [N-]=[N+]=Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 95603285 MTXHJPHBWNXBEP-UHFFFAOYSA-N 323.139 4.893 30 1 DJEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](CCO)[C@@]3(C)CC[C@H]12 255271970 UQTWKHIKMJNREL-PUWNRTSRSA-N 316.485 4.517 30 1 DJEF CC1=C[C@H]2OC(=O)C(C)=C2CC[C@]2(C)O[C@H]2CCC(C)=CCC1 1857580503 SFVXZSDFKHJFIY-HBFSDRIKSA-N 316.441 4.633 30 1 DJEF C=C(C)/C=C/c1cc([C@H](C)OC(=O)C=C(C)C)ccc1OC 13382581 PRWUBGUSQIBSRO-KIUWMYQTSA-N 300.398 4.855 30 1 DJEF C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C)CN1C 96085403 GXEMWNLJOIOIIM-DDUZABMNSA-N 308.469 4.611 30 1 DJEF in-vitro C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)C=C[C@]32C)O1 139242317 AZVIJSYTQXKXMV-DGWIIEBVSA-N 302.458 4.698 30 1 DJEF CCCCCCCCNC(=O)c1cc2c(C)cc(C)cc2[nH]1 1466119684 CSNNMOMGBOYUHW-UHFFFAOYSA-N 300.446 4.875 30 1 DJEF O=C1C=CC=C/C1=C1/CC(c2cccs2)=Nc2ccccc2N1 103764932 FDABYYZXNFSELP-DTQAZKPQSA-N 318.401 4.634 30 3 DJEF C/C1=C\CC(=O)/C(CO)=C\[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C 238788797 AIJPLLCYKKDRHR-YKBHAJDYSA-N 302.458 4.603 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)=O)c(Cl)c1 587903370 DIXONMJPBKKVBB-UHFFFAOYSA-N 319.187 4.604 30 1 DJEF C=C1[C@H](O)C[C@@]2(C)[C@H](CCC[C@H]2C)[C@@]1(C)CCC(C)=CC(=O)O 2356490672 RRGXTNAHUODMQF-ZHVNMTGZSA-N 320.473 4.567 30 1 DJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]21CCO1 2356644361 CROBBBBBHHXVDQ-BCRJPVCJSA-N 314.469 4.677 30 1 DJEF COc1ccc(C(=O)/C=C/c2c(Cl)cccc2Cl)c(O)c1 84619941 JMPGMZMKBYAKFU-BQYQJAHWSA-N 323.175 4.604 30 1 DJEF C=C1CC/C=C(/C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O 195520210 BONUHTOMAPQCIR-APWIDMABSA-N 304.474 4.704 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)F)cc1 587915149 SCMMZOVDAZUVTP-UHFFFAOYSA-N 306.739 4.880 30 1 DJEF CC(C)=CCC/C(C)=C/COc1cccc2c1C(=O)C=CC2=O 653771380 IBPQPECOKAIYBD-NTCAYCPXSA-N 310.393 4.693 30 1 DJEF CCCCCCCC[C@H]1CC2=C(O1)c1ccccc1C(=O)C2=O 1857616760 DSBNSQJWWAMPTP-AWEZNQCLSA-N 312.409 4.703 30 1 DJEF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C 2356778689 BMTOUTMHFDTNPJ-AQNXPRMDSA-N 304.474 4.827 30 1 DJEF C=C1C[C@@]23C=C[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 100780465 CZTZKVUEUYRGFD-CCEQCLNRSA-N 300.442 4.816 30 1 DJEF endogenous,in-man CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C)O[C@@](C)([C@H]3CO3)CC[C@@H]12 238780068 VJABWLFIOAQKCJ-QBCCGUPOSA-N 306.490 4.956 30 1 DJEF CC[C@@H](C)Oc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905060 JQUGQEGGZYXDAE-CQSZACIVSA-N 314.812 4.926 30 1 DJEF C=C[C@](C)(O)CC=C1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]12C 2356633430 YIHUQJJOSHTVNJ-KCUHQSDYSA-N 306.490 4.617 30 1 DJEF CC1=CCCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC[C@]2(C)O[C@@H]2CC1 2356828388 IGBVBNCWEWYJRK-XFKSJGNHSA-N 318.457 4.568 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C=O)CCO 2356522621 NJXUBJUMGUWYCE-OMQSBVIBSA-N 306.490 4.763 30 1 DJEF CC1=CCC(=O)C(CO)=C[C@H]2[C@H](CCC(C)=CCC1)C2(C)C 2356618587 AIJPLLCYKKDRHR-ROUUACIJSA-N 302.458 4.603 30 1 DJEF C/C(=N\O)c1cccc(Nc2c3ccccc3nc3occc23)c1 5597183 FKMZLVVEWLPHHR-WSDLNYQXSA-N 317.348 4.923 30 1 DJEF CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C=O 13302292 XQQXJHFHNIHWNU-FUMNGEBKSA-N 300.442 4.510 30 1 DJEF CC(C)=C1C(=O)C[C@]2(C)C[C@H]3C(=C(C)CC[C@H]12)CC[C@@]3(C)O 31872072 HXRQTDGNKLZURY-GIYDNNGJSA-N 302.458 4.580 30 1 DJEF C=C[C@@](C)(O)CC[C@]1(C)C2=CCC[C@@](C)(C(=O)O)[C@H]2CC[C@H]1C 38540611 LRUXWKFVLKWKRF-IMWRDGPWSA-N 320.473 4.567 30 1 DJEF N#Cc1cc(Cl)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1 586883034 FFQLIFIZSCBBOC-ZVZLLHMNSA-N 311.816 4.556 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(C)cc(Cl)cc1F 587914460 BCEQKOAYMSFWHT-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF CCCCCCCC=CC=CC(=O)NCCc1ccc(O)cc1 2356551884 VVRNYAJXAUQHEN-UHFFFAOYSA-N 315.457 4.524 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@@](C)(C[C@@H](O)c3ccoc3)[C@H](C)CC[C@@]12C 95912541 XZDAQSZDECZEKQ-XEQWONBNSA-N 316.441 4.681 30 1 DJEF biogenic,in-vitro CC1=CCC2=C(C)CC[C@H]([C@H](C)CC[C@H]3OC3(C)C)[C@@H](O)[C@H]12 166331484 YBQDGKYVLDZIDN-NTDXCCSUSA-N 304.474 4.634 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1 206898009 MONXCRDSDZQGGT-RPZLJYRGSA-N 306.490 4.715 30 1 DJEF C#CCNc1ccc2nc(C)c(-c3ccc4ccccc4c3)nc2c1 223515976 MTICCVZWXPWAJF-UHFFFAOYSA-N 323.399 4.804 30 1 DJEF COc1ccc(/C=C\C(=O)c2coc3ccc(Cl)cc23)cc1 587276791 WEUBXNMVTGFWGO-YWEYNIOJSA-N 312.752 4.991 30 1 DJEF C=CCC(C)(C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587954465 WBHUOBLPBFWEIR-UHFFFAOYSA-N 306.409 4.996 30 1 DJEF O=c1cc([C@@H]2CCC[C@H](S)C2)oc2c1ccc1ccccc12 1857611434 BYWNGQBJULHRGW-KGLIPLIRSA-N 310.418 4.902 30 1 DJEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)OC(=O)[C@H](C)CC 2356459988 GPAYZXDFRBRXPA-HBFSDRIKSA-N 322.489 4.964 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=C/C1=N\c1ccccc1 17189403 AJKVSLUKBHCQIS-RIHMJDGZSA-N 321.420 4.623 30 1 DJEF C=C1C(=O)c2ccccc2OC1(c1ccccc1)c1ccccc1 26015372 SDTPLMTUYUYFMB-UHFFFAOYSA-N 312.368 4.762 30 1 DJEF C=C1CC[C@@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCc1ccoc1 33503981 GWSYJSBQYQWLDU-IZBJGVDFSA-N 314.425 4.528 30 1 DJEF biogenic CC(C)c1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1 103268585 HGVUXPHBBUTFTF-UHFFFAOYSA-N 320.417 4.765 30 1 DJEF CCC[C@@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905608 BLARCHMRYRPTHX-GOSISDBHSA-N 314.812 4.582 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(/C)CC[C@H]12 33913535 WIQJIYQQVYRKPQ-OPSXWDJBSA-N 302.458 4.986 30 1 DJEF CCO/N=C/COc1ccc(Oc2ccc(Cl)cc2)cc1 103288180 WOIXKKFSAFGYOT-WOJGMQOQSA-N 305.761 4.533 30 1 DJEF C[C@@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1cccnc1 169728136 QVIHAKLYDLTYTF-AFRFTAIISA-N 319.393 4.922 30 1 DJEF CCn1cc(/C=C\C(=O)c2coc3ccc(Cl)cc23)c(C)n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c2c(O)cc(O)cc2O1 299826424 FYMCYZRAFODUHS-CQSZACIVSA-N 306.402 4.572 30 1 DJEF C#C[C@@H]1CCCc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O 587101913 XCWOQDWBXMRILH-CQSZACIVSA-N 323.395 4.808 30 1 DJEF COc1ccc(Cl)cc1C#CCc1c(F)ccc(C)c1F 587915264 NFSJRBSZGWGCJH-UHFFFAOYSA-N 306.739 4.529 30 1 DJEF Cc1cc(C(=O)/C=C/c2ccc3[nH]ccc3c2)c2ccccc2n1 1857607193 IFDDNAROGXVMIY-VQHVLOKHSA-N 312.372 4.921 30 1 DJEF COc1ccc(N(CC#N)Cc2ccc(Cl)cc2Cl)cc1 473114997 QHORIVYSNAYHJV-UHFFFAOYSA-N 321.207 4.532 30 1 DJEF CSc1ccc(C2=C(c3ccccc3)C(=O)C(C)(C)O2)cc1 78773831 TWKWROGLONMDBB-UHFFFAOYSA-N 310.418 4.655 30 1 DJEF C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O 85994343 KPFWQGCQQPFNRP-ABWNYZJXSA-N 322.489 4.649 30 1 DJEF C/C1=C/[C@H]2[C@@H](CC/C(C)=C/C(=O)C/C(C)=C/CC1=O)C2(C)C 238785576 WXNGUMYXVIWRMY-SHBMAZTLSA-N 300.442 4.810 30 1 DJEF N#Cc1ccccc1SCc1nc2cc3ccccc3cc2[nH]1 586965451 XFSYDVYXEOAETJ-UHFFFAOYSA-N 315.401 4.880 30 1 DJEF COc1ccccc1-c1[nH]c2cc(Cl)c(F)cc2c1C#N 587631012 UPUDLIWTTFAGFQ-UHFFFAOYSA-N 300.720 4.508 30 1 DJEF Cc1c([C@@](O)(CC(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl 653887840 SXTWECOWSIZHQC-AWEZNQCLSA-N 319.754 4.706 30 1 DJEF C=C[C@](C)(O)CCC=C(C)CCC=C1CC(=O)O[C@@H]1C=C(C)C 2356416053 GRQAMCPLRSKENZ-QUCCMNQESA-N 318.457 4.638 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@@H]3C=C4CC(=O)C=C4O[C@]3(C)CC[C@H]12 2356440170 QFFISLRYOUJXHE-PIKOESSRSA-N 300.442 4.801 30 1 DJEF C=C(C)C=Cc1c2c(c3oc(C)cc(=O)c3c1O)C=CC(C)(C)O2 2356479734 BYAMJKPLAIUFKZ-UHFFFAOYSA-N 324.376 4.581 30 1 DJEF C=C1CC[C@@]2(O)C[C@@H]3O[C@]3(C)CCC=C(C)CC[C@H]1C2(C)C 2356642564 MKCVUUPPUVFWNZ-PIKOESSRSA-N 304.474 4.778 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(F)ccc3F)[nH]c12 587624759 QTPKMXKDEJGVEM-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF O=C1/C(=C/C=C/c2ccccc2)CC[C@H]1CNc1ccccc1 5741464 WYQQSIAWIAZYRI-NKLKAWSFSA-N 303.405 4.717 30 1 DJEF C=C1CC[C@@H]2CCC(C)=C([C@H](O)C[C@]3(C)O[C@@H]3CC1)C2(C)C 141447736 MIWIEPRKDYJOAK-VIPLHTEESA-N 304.474 4.778 30 1 DJEF C=C1CC[C@@H]2C(=C(C)C)CC[C@@]2(C)C[C@@H](O)/C(C)=C\C[C@H]1O 169653515 NIOCAVKAQAULTR-NOTDSPQASA-N 304.474 4.537 30 1 DJEF COc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Cl 587188198 OGLZHZBFVHJCRT-SNVBAGLBSA-N 311.772 4.519 30 1 DJEF [N-]=[N+]=Nc1ccc(C(=O)n2nc3cc2Oc2ccc(F)cc2-3)cc1 587875615 SOFRZHUUEHBIPM-UHFFFAOYSA-N 321.271 4.425 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2cncc(C)c12 587910974 CDVLKIYQSLVTMU-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF Cc1c([C@H](C)S)nc2cccc3c2c1-c1ccccc1C3=O 587209404 OZGQJOOKXNDHNS-NSHDSACASA-N 305.402 4.745 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC=C(C)CC=O 2356518257 KXZLPQLBTFTJIC-QGZVKYPTSA-N 318.457 4.775 30 1 DJEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](O)[C@H]2OC2(C)C)C[C@H]1C(=C)C 2356748110 VWSZHNCMHAEVRA-KVIJGQROSA-N 304.474 4.656 30 1 DJEF Cc1cc(C)cc(/C(S)=N/C[C@@]2(C)C[C@@H](O)CC(C)(C)C2)c1 27081135 OWNJJFLSSSSUPA-LPHOPBHVSA-N 319.514 4.557 30 1 DJEF CCc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 40835270 MEQNSRNHYGUXQC-FMIVXFBMSA-N 315.210 4.908 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3[C@@H](O)C[C@@]2(C)O1 238743117 UQDSVPUPHKZKFH-ICHMTLFLSA-N 306.490 4.714 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC=O 257443814 IGGYEFVJKTZVIB-RACLHMPKSA-N 304.474 4.970 30 1 DJEF endogenous,in-man C=C[C@]1(C)CC[C@H](C(C)=CC[C@H](O)C(C)(C)O)C[C@@H]1C(=C)C 2356506129 CFHHZCDUEIUCET-HLNWXESRSA-N 306.490 4.639 30 1 DJEF C=C[C@]1(C)C=C2CC[C@H](C(=C)C)[C@]3(C)CCC(=O)O[C@@H](C1)[C@H]23 2356798077 OVKXICDYTQTPGU-QVHQYWGISA-N 300.442 4.823 30 1 DJEF COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1cccc(O)c1 96927832 KQKIPXBWQCNODP-BQYQJAHWSA-N 316.784 4.567 30 1 DJEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc(F)ccc12 587633853 LVQQBGXPZODKTE-UHFFFAOYSA-N 320.245 4.744 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2cnc(C)cc12 587911582 WIQAEFHZANOJBY-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CC1CCC2(CC1)S/C(=N/Cc1ccccc1F)NC2(C)C 1772571476 IWKHPLMMEVEYBC-UHFFFAOYSA-N 320.477 4.746 30 1 DJEF C=C1CC[C@@H]2CCc3coc(c3C2(C)C)C/C(C)=C\[C@@H](O)C1 34827386 JVNAZMDBBAYMLF-YWALDVPYSA-N 300.442 4.709 30 1 DJEF O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCC2)c2ccccc21 147152589 JVCALKDFNYKDJS-SSUIOBEFSA-N 303.405 4.540 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1C=O 587903156 XRFFYCUDWGELFQ-UHFFFAOYSA-N 320.775 4.714 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@H]3[C@](C)(CC[C@H]12)[C@H]1CC[C@@]3(C)O1 2356798338 PEJGMBDVUSOSOG-YMXKOMRESA-N 302.458 4.532 30 1 DJEF CCCCCCCCCCC(=O)c1oc(OC)c(C)c(=O)c1C 85801096 HSXGAAGAFPXRIG-UHFFFAOYSA-N 322.445 4.979 30 1 DJEF C=CCc1cccc2nc([C@H](CC)Oc3ccccc3F)[nH]c12 587155635 NBIATQKYDPRBOF-INIZCTEOSA-N 310.372 4.961 30 1 DJEF CC/C=C\C/C=C\C[C@@H]1O[C@@H]1/C=C/[C@@H]1C/C=C\CCCC(=O)O1 14768243 VZWNYWSEUACDLE-VYXNFCKLSA-N 316.441 4.655 30 1 DJEF C=C1[C@@H](O)C[C@@H]([C@@H](C)CCCC(C)C)C(=O)[C@@H]2C(C)=CC[C@H]12 137632210 VABOFRSDIHEPKP-BIIJJZAFSA-N 304.474 4.537 30 1 DJEF Cc1cc(C)c(CC(=O)c2coc3cc(C#N)ccc23)c(C)c1 587279415 SEYWJVQONNSEKR-UHFFFAOYSA-N 303.361 4.655 30 1 DJEF CCCCc1ccc(N)c(C#Cc2cc(Cl)ccc2OC)c1 587899399 ALABFMKIVANPGJ-UHFFFAOYSA-N 313.828 4.673 30 1 DJEF C=C1C[C@]23C=C[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@H]2CC[C@H]1C3 85956212 CZTZKVUEUYRGFD-JADWYGHVSA-N 300.442 4.816 30 1 DJEF in-man C/C1=C\CC/C(CO)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 238744958 TXWGNRBCSDBZHF-XOVRAZFTSA-N 302.458 4.603 30 1 DJEF C=C1CC/C=C(/C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@H]1O 14449238 XVLUZPKWCBLGKQ-VRGABYFESA-N 302.458 4.746 30 1 DJEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C/CCc1ccoc1 238777943 WPDRZTAEVYOWCO-RTJZRUPOSA-N 316.441 4.781 30 1 DJEF N#Cc1cc2nc(/C=C/c3cccc4ccccc34)[nH]c2cc1C#N 587968738 OZIHFNPIQUBSNL-CMDGGOBGSA-N 320.355 4.630 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC1=CC(=O)C[C@H]1O 2356546162 BUUBMCADQUVUHZ-QEUVDIPISA-N 316.485 4.826 30 1 DJEF CCCCCCCCC[C@H](F)[C@H](CO)NC(=O)CCCCC 43845651 UDHZGQALACHDJH-IRXDYDNUSA-N 317.489 4.523 30 1 DJEF C=C[C@]1(C)CCC2=C(C1=O)[C@@H](O)C[C@@]1(C)C(C)(C)CCC[C@]21C 95912212 LGEOTXGZJYVZKN-NOOVBMIQSA-N 316.485 4.826 30 1 DJEF biogenic,in-vitro COc1cc(/N=C/C=C/c2ccccc2)ccc1-c1cnco1 96935289 BJAVBLNSIDJMPU-JPDQMXGXSA-N 304.349 4.766 30 1 DJEF CN(C)c1ccc(/C=N/CC23CC4C[C@@H](CC[C@H](C4)C2)C3)cc1 100483621 XHDFNMUXFMUHLW-FNSNJRDNSA-N 310.485 4.778 30 1 DJEF CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccc(Cl)cc3)[C@@H]1C2 653720515 DHJSWMJZTJPNCA-NHYWBVRUSA-N 324.811 4.665 30 1 DJEF N#Cc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1 36388397 ZKECXTCXDYLWDM-QGZVFWFLSA-N 307.780 4.742 30 3 DJEF C=C[C@@](C)(O)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 96932717 KARUSPOBGJZEMI-MRBRGOBGSA-N 304.474 4.681 30 1 DJEF O=c1oc2ccccc2cc1/N=C/c1ccc(Cl)c(Cl)c1 98084379 QRFFAJAYVYMTHS-DJKKODMXSA-N 318.159 4.850 30 1 DJEF C=C1CC/C=C(/C)C/C=C2\[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O 169370927 NKHTWDHIBRDYEV-BONFYSHISA-N 302.458 4.602 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO 238745625 YHFVLUQCBLTHLR-HKUYMTLNSA-N 306.490 4.763 30 1 DJEF C=C1CC[C@@H]2[C@](C)(CCC=C(C)C)CCC[C@]23[C@H]1CO[C@H]3O 238751765 CNTQSPORMWRWPD-UTBUEMAESA-N 304.474 4.840 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1S 587918893 MPYKLGPGJIYAGG-UHFFFAOYSA-N 309.217 4.691 30 1 DJEF C=C[C@H](/C=C/c1ccc(F)cc1F)c1ccc(OC)cc1OC 28567350 AXWZWNGDWJLCGA-URWSZGRFSA-N 316.347 4.965 30 1 DJEF O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1cccs1 40845125 YGPSPUNATNXTBR-UHFFFAOYSA-N 316.381 4.607 30 1 DJEF C=C1CC/C=C(\C)C/C=C2/[C@H](C(C)C)[C@@H](O)C[C@@]2(C)CC1=O 101616625 NKHTWDHIBRDYEV-MDTDKSHQSA-N 302.458 4.602 30 1 DJEF Cc1ccccc1C(=O)c1cc(C#N)c2ccc3ccccc3n12 40847488 UXCGKHPPJCQBKS-UHFFFAOYSA-N 310.356 4.504 30 1 DJEF C=C1C(=O)O[C@@H](c2ccc3ccccc3c2)[C@H]1c1ccccc1 64513745 INAROXRSCNAHQK-UXHICEINSA-N 300.357 4.778 30 1 DJEF O/N=C(/Nc1ccc(F)cc1)c1ccccc1-c1ccccc1 72182635 POPNISUCQUYUDA-UHFFFAOYSA-N 306.340 4.741 30 1 DJEF CC[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253838922 FCLHZVTXXAVKHH-DJNOJLIBSA-N 314.469 4.724 30 1 DJEF CCCCCCC=CCCCCCCCCOC[C@@H](O)CO 2356306686 PSVKKHOBUGRNBK-IBGZPJMESA-N 314.510 4.614 30 1 DJEF C=C1C(=O)O[C@@H]2C=C(C)CCC(=O)[C@H](C)CCC=C(C)CC[C@@H]12 2356787213 BHQRDLMRXJMPSX-HHXXYDBFSA-N 316.441 4.536 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12 15147021 GUSAEAVUMKCIQK-QREZJGIRSA-N 302.458 4.842 30 1 DJEF COc1ccc2[nH]c(C(C)C)c(/C=C/C(=O)c3ccncc3)c2c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c1c[nH]c3ccccc13)=NC2(C)C 5742426 JASABNKRQAFMNO-ZFWWWQNUSA-N 306.409 4.556 30 1 DJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)NO)CCC[C@@]23C)C1 27641791 HEFVETXYFDNJSY-YANNOABASA-N 317.473 4.627 30 1 DJEF C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]21C 43510296 MKABKMLRRKPPCP-BTHPGYMESA-N 316.441 4.529 30 1 DJEF endogenous,in-man CCO/N=C/Nc1c(Cl)c(Cl)cc(Cl)c1Cl 103195999 WDHVIRMUWDOQQF-UHFFFAOYSA-N 301.988 4.692 30 1 DJEF C=C1[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1F 103144620 BOMMIINOJYVGIG-LJENBLKKSA-N 320.448 4.988 30 1 DJEF Oc1oc(-c2cccc3ccccc23)nc1/C=N/C1CCCCC1 103537873 FBWBVQASEZSHJD-FYJGNVAPSA-N 320.392 4.952 30 1 DJEF Cc1nc(C#Cc2ccc(-c3cccc(C)c3C)nc2)cs1 137243268 HYSTXFQOXPXKLF-UHFFFAOYSA-N 304.418 4.530 30 1 DJEF C/C1=C/[C@@H]2[C@H](CC/C(C)=C/[C@@H](O)C/C(C)=C/CC1=O)C2(C)C 169359576 OQTLYSXEGAWSHV-NPVJKRKKSA-N 302.458 4.602 30 1 DJEF C/C1=C/CC/C(C)=C/C[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC1=O 238782232 MCJSLFXSJDGDHD-NGGWOXFDSA-N 304.474 4.826 30 1 DJEF CCCC1=C(O)C(=O)C2=C(CC[C@@H]3[C@H](C)[C@@H](C)CC[C@]23C)C1=O 504709074 ZIONNYKQNXGAGY-ICULSFHKSA-N 316.441 4.529 30 1 DJEF biogenic CNc1cccc(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)c1 587232993 HFVJHVVMJPJANA-UHFFFAOYSA-N 324.387 4.810 30 1 DJEF C=C[C@]1(Cc2ccccc2)c2cc(OC)ccc2CCN1C(C)C 962094836 XVNWHNFCXRPIGN-QFIPXVFZSA-N 321.464 4.586 30 1 DJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C=O)CCC[C@]12C 85992711 GLJXUJMLZHNKJU-OMQSBVIBSA-N 304.474 4.681 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC1=CC(=O)C[C@H]1O 2356546160 BUUBMCADQUVUHZ-ANTGDGSKSA-N 316.485 4.826 30 1 DJEF C=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@@H](O)C[C@]2(C)CC1=O 2356596562 NKHTWDHIBRDYEV-UFYCRDLUSA-N 302.458 4.602 30 1 DJEF CCCCCCCCCCCCCCNCC(OC)OC 73241893 GPTJJYPTZIZMHQ-UHFFFAOYSA-N 301.515 4.896 30 1 DJEF Cc1ccc(CS/C(=N\c2ccc(F)cc2)C(C#N)C#N)cc1 169693256 UFIMSRPXWXXBNR-PYCFMQQDSA-N 323.396 4.761 30 1 DJEF C=CCc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12 586887488 IQIRDDKPJIBLGJ-UWJYYQICSA-N 300.405 4.663 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c2ccoc12 587911740 PGEQBSZAFYBXCH-UHFFFAOYSA-N 318.159 4.543 30 1 DJEF CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1 2356511553 KZLGFUZEKMOLGG-PJSUUKDQSA-N 320.473 4.923 30 1 DJEF CC[C@H]1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356774355 WAZCMUUVLNIUQT-TZGXILGRSA-N 314.469 4.724 30 1 DJEF N#Cc1ccc(-c2ccc3oc(CCN4CCCC4)cc3c2)cc1 13589379 NAQIDFISILZVAV-UHFFFAOYSA-N 316.404 4.610 30 1 DJEF CCCCCCCCCCCCCCCCNC(=O)C(=O)O 60093928 YLOAPRMZYWGHCO-UHFFFAOYSA-N 313.482 4.669 30 1 DJEF CC[C@H](C)C[C@@H](C)C[C@H](C)/C=C(\C)C1=C(C)C(=O)[C@](C)(O)O1 140247642 QZCKPOBOJACALN-SXCPOEJYSA-N 308.462 4.613 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(F)cc2[nH]ccc2c1F 587917307 FTCLVBAMHSKODQ-UHFFFAOYSA-N 317.722 4.508 30 1 DJEF CC1(C)[C@H]2Cc3c(nc(N)c(C#N)c3-c3ccc(Cl)cc3)[C@@H]1C2 653723529 KAVICXNEFLUTKF-NHYWBVRUSA-N 323.827 4.542 30 1 DJEF CC1=C2C(=C[C@H](O)[C@@H]3C(C)(C)CCC[C@@]23C)C=C(C(C)C)C1=O 2356690402 VQMBKPLOQBBIJU-SCWSEQNSSA-N 314.469 4.602 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)(C)C#N 587901703 OBUSLDSDIDHVMO-UHFFFAOYSA-N 309.796 4.550 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2cc1Cl 587907666 REBHOLKPZQURIA-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF CCCCCCCCCCC[C@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356594308 PMNYLXZLLKUTQC-QGZVFWFLSA-N 319.469 4.565 30 1 DJEF CCCCCCCC/C=C\CCCCCCC[C@@H](O)C(N)=O 49877606 XTJWBBVJKAVQSB-HJCTWCACSA-N 311.510 4.870 30 1 DJEF C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C\[C@]2(C)CC[C@H]1O2 238763762 SOCRUWBAQPJTHY-AMRVLNSDSA-N 304.474 4.800 30 1 DJEF CCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C)s1 587918734 GXQLLWDATZTANU-UHFFFAOYSA-N 318.825 4.711 30 1 DJEF CC1=C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C)O)CC1=O 2356318133 TVTSDURKYARCML-NWYKGIACSA-N 316.485 4.515 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C=O)CC(=O)O 238743742 NPUVNTXDTYEVCJ-XLSPSMHOSA-N 320.473 4.855 30 1 DJEF N#Cc1ccc2c(C(=O)c3ccc(-c4ccccc4)o3)coc2c1 587278869 VVLVPNUZJPEKKA-UHFFFAOYSA-N 313.312 4.795 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2)c(C)c1 587902520 XOZYMAPZGOQJFT-UHFFFAOYSA-N 321.807 4.848 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(OC(C)C)c1 587905428 UGIIJVIELSMPFU-UHFFFAOYSA-N 300.785 4.536 30 1 DJEF CC1=CC[C@@H]2C(=CC(=O)CC2(C)C)[C@@]1(C)CC[C@@H](C)CC(=O)O 14619589 QZOXFPXAAQSWEA-AUJRIZCKSA-N 318.457 4.775 30 1 DJEF biogenic C=C(C)c1cc2c3c(ccc2o1)[C@H]1COc2cc(O)ccc2[C@@H]1O3 15203778 BNHKKFCHFULPFL-QRWLVFNGSA-N 320.344 4.781 30 1 DJEF biogenic C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587187472 HUVKIQMZUMOMPQ-QMMMGPOBSA-N 317.179 4.559 30 1 DJEF N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc(F)c12 587634122 TTYYWVVRUXPRRZ-UHFFFAOYSA-N 304.246 4.864 30 1 DJEF C=C(C)[C@H](CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26739230 ZWXNYXIUPZQNRL-XAJRUKRBSA-N 321.420 4.961 30 1 DJEF CCc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587626069 PCUUZLRPJQOECC-UHFFFAOYSA-N 306.209 4.640 30 1 DJEF CC(C)=CCOc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1 1772630048 ANYUXIFTBVUCLJ-UHFFFAOYSA-N 321.380 4.547 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC[C@@](C)(O)C=CCC(C)=CCO 2356700327 IFYHZMXZXXZREG-ICSRJNTNSA-N 306.490 4.785 30 1 DJEF CC(C)(C)C1CSC(c2ccc(C#CCCO)cc2)SC1 26639243 VNFZCRPFALLSNM-UHFFFAOYSA-N 320.523 4.561 30 1 DJEF CNc1c(/C=N/O)ccc(-c2ccc(O)cc2)c1-c1ccccc1 34633838 ANMCTAWGJSYPPA-LPYMAVHISA-N 318.376 4.576 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=CC1=O 72283958 VPRHEJGLNUDEEH-NMSZZDKCSA-N 312.453 4.810 30 1 DJEF CCC(C)(C)c1ccc(OCc2nc3ccc(C#N)cc3[nH]2)cc1 587564648 NSGAWWJYHVOFOI-UHFFFAOYSA-N 319.408 4.701 30 1 DJEF 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COc1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907764 PJQHSNDPUZAZHX-UHFFFAOYSA-N 322.791 4.910 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(C(C)C)c1 587903312 CIQOIJBQHGWURB-UHFFFAOYSA-N 312.796 4.684 30 1 DJEF C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H]2C(=C)[C@@H](C)CC=C2C)O1 2356807465 XTYZWUVKVBGHFD-AXBXVSCFSA-N 304.474 4.800 30 1 DJEF CCCCCCCCCCCCCCCC(=O)NOCCO 43511635 SJVQWFQIDWJNKE-UHFFFAOYSA-N 315.498 4.508 30 1 DJEF CCCCC/C=C(\C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 43860723 JZIIVQLOHITIQA-WQRHYEAKSA-N 323.436 4.850 30 1 DJEF O=C(/C=C/c1cc(F)ccc1F)/C=C/c1cc(F)ccc1F 49111823 AASKOBTYZZUNGJ-IJIVKGSJSA-N 306.258 4.539 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC=O 257443811 IGGYEFVJKTZVIB-FAJAVTLNSA-N 304.474 4.970 30 1 DJEF endogenous,in-man CC[C@H](Oc1ccccc1Cl)c1nc2ccc(C#N)cc2[nH]1 587061469 HCJGINFXVWYVJB-HNNXBMFYSA-N 311.772 4.618 30 1 DJEF CCOc1cccc(/C=N/c2nc(-c3ccccc3)cs2)c1O 1772646695 HGXXHEGRYGFCNE-YBFXNURJSA-N 324.405 4.665 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@@H]2O[C@]2(C)CCC(C)=CCC1 1857627020 GDSSWAUZMYSHTF-CMKODMSKSA-N 316.441 4.633 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 2356563844 OFDHBFFGRFCQOW-BOUXLOLZSA-N 316.441 4.536 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@H]1O 2356675597 BPCYMUXHHKFEGG-MBOZVWFJSA-N 302.458 4.746 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c1 587187211 DXNGNWNYMVNIJR-MRVPVSSYSA-N 317.179 4.559 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CCC(=C)[C@H](O)CC/C(C)=C/CO 13429937 RCJPBQXKRJHRGW-BDZHWRPJSA-N 306.490 4.785 30 1 DJEF CCCCCCCCN1CC[C@]2(C1)O[C@@H](OC)c1ccccc12 84705865 PVYPOQGJHDQGBC-WOJBJXKFSA-N 317.473 4.623 30 1 DJEF C#CCO[C@H](c1cccs1)c1cc2ccccc2nc1Cl 1857540820 CINOBYYFBKSPKY-INIZCTEOSA-N 313.809 4.689 30 1 DJEF CC=CCCCCCCCCC(=O)C1=C(C)C[C@@H](C)OC1=O 2356679222 LDTOSUNDGREUIH-MRXNPFEDSA-N 306.446 4.904 30 1 DJEF C[C@@H](/N=C(\S)Nc1ccccn1)c1cccc2ccccc12 13477181 FUDRPEQTTNPICJ-CYBMUJFWSA-N 307.422 4.694 30 1 DJEF CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)(C=O)[C@H]1CC2=O 238750188 UGVKKBAXTAYMOC-VAMGGRTRSA-N 300.442 4.644 30 1 DJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Nc1ccccc1Cl 299838418 QNAOAWVMZCIFSI-CYBMUJFWSA-N 313.784 4.668 30 1 DJEF C=CCc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12 586887487 IQIRDDKPJIBLGJ-UTKZUKDTSA-N 300.405 4.663 30 1 DJEF C[C@H](c1nc2cccc(C#N)c2[nH]1)c1ccccc1C(F)(F)F 587098687 SDXWAGXYJIJGPV-JTQLQIEISA-N 315.298 4.605 30 1 DJEF CCCCCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446507 XZSVFTYBIILUKP-HOTGVXAUSA-N 302.414 4.562 30 1 DJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 2356616093 RZPRCUJMGFAGEU-XFWGSAIBSA-N 318.457 4.728 30 1 DJEF C=C[C@]1(C)CC(=O)[C@H](C(=C)C)[C@H]1/C=C(/C)CCC(=O)C(C)C 238751658 AJYXFWSQBPIZLT-ZGVCDKPGSA-N 302.458 4.912 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c1 587188489 RRDLKXYWQMNAEH-MRVPVSSYSA-N 317.179 4.559 30 1 DJEF C=C1CCC=C(C)CC=C2[C@H](C(C)C)[C@H](O)C[C@@]2(C)CC1=O 2356596559 NKHTWDHIBRDYEV-HSALFYBXSA-N 302.458 4.602 30 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N#CCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21 84711796 FBRRZHQAUQODEX-UHFFFAOYSA-N 315.376 4.782 30 1 DJEF C=CCc1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081062 QREGNVDECJDLMZ-MRXNPFEDSA-N 310.784 4.621 30 1 DJEF C=CCc1cccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12 587153172 WQQZNEZBLZAJKH-UONOGXRCSA-N 310.347 4.841 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(F)F)ccc1F 587912357 FPYFNZPPOIHSTO-UHFFFAOYSA-N 324.729 4.999 30 1 DJEF CC1=CC(=O)CC(C)=CCC[C@](C)(O)C=C[C@H](C(C)C)CC1 2356550366 MZJKPKNXRRHNST-QUCCMNQESA-N 304.474 4.992 30 1 DJEF C=CCCCC[C@@H](C)CCCC=CC#CCC[C@H](OC)C(=O)O 2356638587 KHBWVVURFCWYNT-MOPGFXCFSA-N 320.473 4.979 30 1 DJEF CCCCCCCC1=NO[C@@H](CCCC[C@@H]2CCC(=O)O2)C1 49881918 WGPVEAKKOYOGNW-SJORKVTESA-N 309.450 4.758 30 1 DJEF CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C 100733226 QFTVLWSOZNQXAE-DQLDELGASA-N 315.501 4.887 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)c(F)c1 587914597 DNHZOOSEUHEFJQ-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N=O)s1 587920958 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C=C[C@]1(C)CC[C@H]([C@@](C)(O)C=CC=C(C)C(=O)O)C[C@@H]1C(=C)C 2356559649 HKQOBFTZUDLIHH-CUDHKJQZSA-N 318.457 4.509 30 1 DJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@H]1CO 2356652642 KHIGQKHDPOLRRR-VQTJNVASSA-N 320.473 4.515 30 1 DJEF C[C@](C#N)(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1 95872986 GMICVSHOYQZMQN-AWEZNQCLSA-N 310.706 4.583 30 1 DJEF C=C1CCC=C(C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)CC1=O 253668110 MVHNKCBUOUIONY-HXUWFJFHSA-N 300.442 4.954 30 1 DJEF CCCC/C(=N\O)c1cc(-c2ccc(OC)c(F)c2)ccc1O 1857654985 OKSVMKSWDKWLBF-CAPFRKAQSA-N 317.360 4.575 30 1 DJEF CCC(=CC[C@H](C)C(C)=CC(=O)OC)CC[C@@H]1O[C@@]1(C)CC 2356692383 UVIGGXIBMGHNBI-FNHZYXHNSA-N 308.462 4.816 30 1 DJEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC)[C@@H]3CCC(C)=C[C@H]23)CO1 2356833426 KFXJXYUTYOXNDU-ZPAWYTMASA-N 315.501 4.638 30 1 DJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1 27101938 PKQORSMQBGDDOJ-NIAVFTRYSA-N 315.501 4.868 30 1 DJEF CCCCCCC[C@H](C/C=C/CCC(=O)N1CCCC1)OC 98084996 FBAKDCOAFPBURK-PDFOZTTASA-N 309.494 4.711 30 1 DJEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@]24CCC[C@@]3(C)C(=O)O4)C1 238746148 CTCROMXVKZUKQD-BVTPCJTOSA-N 302.458 4.881 30 1 DJEF C/C1=C/CC/C(C)=C/CC(=O)/C(CO)=C\[C@@H]2[C@@H](CC1)C2(C)C 238788798 AIJPLLCYKKDRHR-PCQVZQIOSA-N 302.458 4.603 30 1 DJEF CC(C)(C)c1ccc(C(=O)C[N@@+]2(C)CCCc3ccccc32)cc1 263602114 LWPKOBFFJUWDOV-HSZRJFAPSA-N 322.472 4.750 30 1 DJEF Cc1ccc(C)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc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c1cc2ccccc2c2ccccc12 169338084 KEUCWMLBIOPYTR-QFIPXVFZSA-N 317.432 4.700 30 1 DJEF N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCN3)cc1 653780779 OJNCFYUXZFZWPX-UHFFFAOYSA-N 319.795 4.785 30 1 DJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 238746077 RYPCTVVIBCANOP-LICUXIKZSA-N 304.474 4.683 30 1 DJEF C=C(C)[C@H]1CCc2cc(C(C)C)c(O)cc2[C@]1(C)CCC(=O)O 14508461 QMBUAKNMOKTEHM-OXQOHEQNSA-N 316.441 4.777 30 1 DJEF biogenic C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO 238744319 FSLWKIHHQUNBQK-HJOXEDPKSA-N 304.474 4.683 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@@](C)(C=O)CCC[C@]12C 238752723 QXSIOZLWDLOGDE-ZGXWSNOMSA-N 304.474 4.826 30 1 DJEF Cc1[nH]c2ccc(OC(C)C)cc2c1/C=C/C(=O)c1ccncc1 299863967 QPTCAUBTXRYPKL-FNORWQNLSA-N 320.392 4.555 30 1 DJEF CCC=CC[C@@H]1O[C@H]1C(O)=CCCCCCCCCC(=O)OC 2356306886 KPCIBZZVNONBKG-HKUYNNGSSA-N 324.461 4.846 30 1 DJEF CC[C@H](CCCCCC#CC#CC=CC=CCl)OC(C)=O 2356572100 PBRKYXWOYDVIQL-GOSISDBHSA-N 306.833 4.594 30 1 DJEF CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O 43510907 RNWHJFUXZQBBLK-DUSFAAKNSA-N 320.473 4.855 30 1 DJEF C=C1C(=O)O[C@H](c2ccc3ccccc3c2)[C@H]1c1ccccc1 64503658 INAROXRSCNAHQK-WOJBJXKFSA-N 300.357 4.778 30 1 DJEF Clc1ccc(/C=N\Nc2ccnc3cc(Cl)ccc23)cc1 64574028 HMKLLRAYBGDSIM-JMIUGGIZSA-N 316.191 4.988 30 1 DJEF C=C1CC/C=C(/C)C/C=C2\[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 169293019 AOGLMAUPEFEKHF-LLQGXYGKSA-N 300.442 4.810 30 1 DJEF CCCCCCCCCCCCCCCN1CCN(N)CC1 38153848 PWUYKMFFUGBHCP-UHFFFAOYSA-N 311.558 4.569 30 1 DJEF C=C[C@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C[C@H]1O 238776764 MIZHVKCAJCIZAG-JFVPRCSHSA-N 306.490 4.714 30 1 DJEF N#Cc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587632305 JCSSMJGNPCDIEW-UHFFFAOYSA-N 315.145 4.608 30 1 DJEF ClC1=C(Cl)C(Cl)=C(Cl)C1=NNc1ccccc1 1772575061 LFEQORQRZLZBJS-UHFFFAOYSA-N 307.995 4.847 30 1 DJEF C=C1CC[C@H]2[C@@H]3[C@@H]1[C@@H](C=C(C)C)C[C@H](C)[C@H]3CC[C@]2(C)NC=O 3816596 JGPUUJQGPXIAOU-QQKCOMIHSA-N 315.501 4.722 30 1 DJEF CC[C@H](C#Cc1cccc(C)n1)Sc1cccc(Cl)c1 38147827 XABPGPSOWAGWFX-MRXNPFEDSA-N 301.842 4.966 30 1 DJEF CCCCCCCCCCCCC[C@H]1N[C@@H](C(=O)O)CS1 43967732 NCBJVRFMUPFLSP-CVEARBPZSA-N 315.523 4.803 30 1 DJEF C=CCN(Cc1coc(-c2cccc(OC)c2)n1)c1ccccc1 72103657 FNTQIZASRMCGNI-UHFFFAOYSA-N 320.392 4.543 30 1 DJEF CC1=CCC[C@](C)(O)C=C[C@@]2(C(C)C)O[C@H]2CC(C)=CCC1 2356423936 HDDUIGXNGDDITI-UFYCRDLUSA-N 304.474 4.944 30 1 DJEF Cc1cccc(Nn2c(-c3cccc(C#N)c3)c(C)[nH]c2=S)c1 33493439 SDNIPIOQQJRXRM-UHFFFAOYSA-N 320.421 4.576 30 1 DJEF CCCCCCCc1ccc(Nc2cc(C)nc3ncnn23)cc1 71294997 XULQQRVNGWHPJN-UHFFFAOYSA-N 323.444 4.689 30 1 DJEF COc1cc(O)oc1/C=N/c1ccc(Oc2ccccc2)cc1 101707638 YEINLMJUZDUWJU-XDHOZWIPSA-N 309.321 4.537 30 1 DJEF COc1ccc(/N=C2\C=C(O)C[C@H](c3ccccc3)C2)c(OC)c1 101748672 DSROXUUBYBCCCE-MOLDEKSUSA-N 323.392 4.796 30 1 DJEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1)N[C@H]2c1ccccc1 299811584 HUXVXDBDSQREEC-AKEJIESZSA-N 320.436 4.709 30 1 DJEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@@H]1CCCC 299871113 XTJZULLZIJAAQC-LJQANCHMSA-N 306.409 4.570 30 1 DJEF FC(F)(F)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1 587089364 BWLXJGZYZPJEDA-MRVPVSSYSA-N 320.595 4.505 30 1 DJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CC#N)(C2CCCCC2)N1 962953005 PRBHKGFZWGSLRQ-IERDGZPVSA-N 321.468 4.781 30 1 DJEF CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC[C@]1(C)O[C@H]1CO 14654624 KHIGQKHDPOLRRR-GIRNQLJLSA-N 320.473 4.515 30 1 DJEF C=C[C@](C)(O)[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 15168534 OOLRCVXXZSHYDM-BTRLNHGYSA-N 306.490 4.714 30 1 DJEF CCCc1cc(O)c(Oc2ccc(C#N)cc2Cl)c(OC)c1 64553699 NLHMRLAGLBHTTG-UHFFFAOYSA-N 317.772 4.671 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H]1OCC=C1C 238748352 FOFOBMPUEROEKT-DSJDWBEOSA-N 318.457 4.585 30 1 DJEF C=CCc1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12 587081061 QREGNVDECJDLMZ-INIZCTEOSA-N 310.784 4.621 30 1 DJEF N#Cc1ccc2c(C(=O)c3csc4ccccc34)coc2c1 587279532 KIGZOAQCQLKXLE-UHFFFAOYSA-N 303.342 4.750 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1S 587918749 HLFHSGOIUWPMOJ-UHFFFAOYSA-N 309.217 4.691 30 1 DJEF C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC 653741125 BFROGBHQQXDAMQ-WQBVUOOHSA-N 318.501 4.881 30 1 DJEF N#CCCOc1cccc(C2(N3CCCCC3)CCCCC2)c1 1656884 BEAUAZGEYUARAA-UHFFFAOYSA-N 312.457 4.624 30 1 DJEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 13401132 KARUSPOBGJZEMI-CKMGUBGDSA-N 304.474 4.681 30 1 DJEF biogenic,in-vitro N#Cc1c2ccccc2c2cnc3cc(Cl)c(Cl)cc3n12 29051674 BQRVFGCEMOQEDQ-UHFFFAOYSA-N 312.159 4.819 30 1 DJEF CCCCC/C=C\C[C@@H]1C=CC(=O)[C@H]1C/C=C/[C@H]1CCC(=O)O1 33820514 IOEBLBXUQYAOAK-BYPXHCDTSA-N 316.441 4.536 30 1 DJEF C=C(C)CSc1cc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N 45245263 SDZMBKUVSKUCFK-UHFFFAOYSA-N 319.433 4.656 30 1 DJEF C/C1=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/[C@@H](O)C1)C2(C)C 169359577 OQTLYSXEGAWSHV-BDKVLLBXSA-N 302.458 4.602 30 1 DJEF C/C1=C\CC[C@](C)(O)/C=C/[C@]2(C(C)C)O[C@@H]2C/C(C)=C/CC1 238764549 HDDUIGXNGDDITI-HVIIPJPXSA-N 304.474 4.944 30 1 DJEF N#Cc1ccc2c(C(=O)C34CC5CC(CC(C5)C3)C4)coc2c1 587279525 XPEHZVBSWNCYPS-UHFFFAOYSA-N 305.377 4.704 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)CC=CC(C)(C)O 2356498896 MCEQOVLXWRHACQ-NLPMXTIOSA-N 304.474 4.634 30 1 DJEF COc1ccc(C(/C=C/c2ccc(Cl)cc2Cl)=N/O)cc1 84596300 IZFQQSCAAIEEOF-UKFLXVOXSA-N 322.191 4.894 30 1 DJEF N#C[C@@H](Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O 218222057 JHEJMIZMIFYAFE-CYBMUJFWSA-N 311.143 4.515 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]2(O)C1 238765259 QFWORCWEUCFUNT-HVXNZKGKSA-N 304.474 4.515 30 1 DJEF CCCOc1ccc(OC)cc1C(=O)/C=C/c1ccc(C)s1 40846092 KFBDJUBSUUIBQT-CMDGGOBGSA-N 316.422 4.750 30 1 DJEF Cc1cc(C(C)(C)C)ccc1Nc1nc2cc(C#N)ccc2[nH]1 84910624 JVJMBEIMKJSYGN-UHFFFAOYSA-N 304.397 4.784 30 1 DJEF N#CCC[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509086 XJJZNRATKDFQDK-HRAATJIYSA-N 323.436 4.763 30 1 DJEF N#Cc1c(-c2ccccc2Br)[nH]c2cc(F)ccc12 587632637 NHYXBKVREZZQGP-UHFFFAOYSA-N 315.145 4.608 30 1 DJEF CC(C)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2 13302360 BYISLTMARMJFNI-ZCNNSNEGSA-N 300.442 4.725 30 1 DJEF biogenic O=C1C[C@H](c2cccc(Cl)c2)CC2=Nc3ccccc3NC=C12 103666641 GSCKCFSNZOHKLR-CYBMUJFWSA-N 322.795 4.869 30 1 DJEF CCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445882 PMTUGEVGHZARHC-BEFAXECRSA-N 302.414 4.562 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(C)c(C)c(N)c(C)c1C 587900056 KXGXYGNNEYSVST-UHFFFAOYSA-N 313.828 4.564 30 1 DJEF CC#CCCCCCCCc1nc2cc(OC)c(F)cc2[nH]1 587956417 ATMWOYGEDNOIST-UHFFFAOYSA-N 302.393 4.617 30 1 DJEF C[C@@H](C#N)[C@@]1(C(C)(C)C)NCCc2cccc(-c3ccccc3)c21 962659045 FGSWZFLEYXLTLS-KSFYIVLOSA-N 318.464 4.900 30 1 DJEF C=C(C)C[C@@H]1C[C@H](C)[C@@H]2CC[C@](C)(NC=O)[C@@H]3CCC(=C)[C@H]1[C@@H]23 2356734897 DIGFXLWYKNYMMN-DTGNRIQCSA-N 315.501 4.722 30 1 DJEF CCCCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](O)[C@H](C)N12 2356490246 BWYKUGCLFVUKMC-NMLBUPMWSA-N 305.506 4.836 30 1 DJEF O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21 1512183 RQKNUWMTUVJWOA-UHFFFAOYSA-N 310.352 4.677 30 1 DJEF CC1=CC=C(C(C)C)CC[C@@]2(C)O[C@@H]2CCC(CO)=CCC1 2356541980 JLLBBBITYJIESU-WOJBJXKFSA-N 304.474 4.946 30 1 DJEF CC1=CC[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CC(=O)C(C)=CCC1 2356571986 MCJSLFXSJDGDHD-AQNXPRMDSA-N 304.474 4.826 30 1 DJEF CCCCCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356680837 WBPPODSRZVXVJK-OAHLLOKOSA-N 323.477 4.539 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@H]1C=C[C@H]1CCCCCCC(=O)O1 2356798733 SUZKWDOFAOAZEF-QYZOEREBSA-N 318.457 4.879 30 1 DJEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 299848111 HUFNNJRVQABNLK-CEVCOHFKSA-N 322.452 4.907 30 1 DJEF COc1cc(/C=N/c2cc(C)c(O)cc2C(C)C)cc(OC)c1 95597021 ZYOCQBBKVOUVKT-RGVLZGJSSA-N 313.397 4.592 30 1 DJEF Cc1ccc(N(C)C[C@H]2CCC/C(=C\c3ccccc3)C2=O)cc1 98085113 GTXALPOIPGBHFM-ZWUNQBBJSA-N 319.448 4.884 30 1 DJEF CCCCCCC/C(O)=C\C(=O)/C=C\c1ccc(O)c(OC)c1 238789456 GBNPYIWNMXJEMI-NAVQJKEVSA-N 318.413 4.786 30 1 DJEF C=CCc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12 587780832 JOSBKFVJNPLRDS-YRNVUSSQSA-N 304.393 4.521 30 1 DJEF C[C@H](C#N)[C@]1(C(C)(C)C)NCCc2cccc(-c3ccccc3)c21 962659049 FGSWZFLEYXLTLS-ZHRRBRCNSA-N 318.464 4.900 30 1 DJEF Cc1ccc(-c2nc(C=CC(=O)c3ccccc3O)cs2)cc1 2356727110 GZQXBCNWZVDDMZ-UHFFFAOYSA-N 321.401 4.720 30 1 DJEF C[C@@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@H]13 153389684 GWKZXAJFRNHXRS-BDOTYWONSA-N 311.469 4.588 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)c(F)c1 587916452 LTYCWSSSSUIACS-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF C/C=C1\C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 888075848 WDXRGPWQVHZTQJ-ZVNCBMRUSA-N 312.453 4.644 30 1 DJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@H](CC[C@@H](C)CC(=O)C1)C2(C)C 2356476636 HVUQARQVJLOZSN-JEBQAFNWSA-N 302.458 4.890 30 1 DJEF C=C(C)[C@H]1CC=C(C)CCC=C(C(=O)O)CCC[C@H](CO)CC1 2356510374 WZMNIACHVDKCII-ROUUACIJSA-N 320.473 4.879 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C 2356534382 ZIERSMJBWUDONC-DHLLDYARSA-N 320.473 4.808 30 1 DJEF C=C[C@](C)(O)C[C@@H](C=C(C)CCC=C(C)C)OC(=O)CC(C)C 2356551319 ZRAJVUKKOQZPOA-QUCCMNQESA-N 322.489 4.964 30 1 DJEF Cc1cc(C)cc(CN2[CH]C=CC(C(=O)c3ccccc3)=C2)c1 2356870872 BVIYTJTXYBGEJS-UHFFFAOYSA-N 302.397 4.604 30 1 DJEF C[C@@H](O)C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1 26578885 FYZPLFGFMYHLTN-NVPAJSRCSA-N 320.523 4.560 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(CC(F)(F)F)c1 587912919 RIOXIRVCGZISMV-UHFFFAOYSA-N 324.729 4.853 30 1 DJEF CCCCCCn1c(C#N)ccc1-c1ccc2oc(=O)ccc2c1 1772580825 JPYHJUWFOMIQNC-UHFFFAOYSA-N 320.392 4.713 30 1 DJEF C=CCCCCCCCCCCCC=C[C@@H](O)COC(C)=O 2356409671 OYZLUMCALBWJQC-LJQANCHMSA-N 310.478 4.944 30 1 DJEF C/C(=N/N=C(\S)Nc1ccc(Cl)cc1)c1cccs1 40556693 SHAJFZCNYSEOBM-SXGWCWSVSA-N 309.847 4.523 30 1 DJEF CCCCCCCCC#CC(=O)CCCCCCC(=O)OC 86038032 NLEWYDKBCGSSNV-UHFFFAOYSA-N 308.462 4.823 30 1 DJEF C=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)C(=O)/C=C/C(C)(C)O 96085461 HFOYWBKBWBSCMJ-CNEVOPABSA-N 302.458 4.602 30 1 DJEF in-vitro C=C(C)[C@@H]1C[C@H](O)C(C)=CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356442185 REZWVJDBCVAQGX-IYWMVGAKSA-N 304.474 4.944 30 1 DJEF C=C1[C@H](C)CC[C@@]2(C)c3c(cc(C(C)C)c(O)c3O)C(=O)C[C@H]12 13299494 XVBWODNQSMPMJZ-CVWILIBFSA-N 314.425 4.668 30 1 DJEF biogenic CC(C)c1cc2c(cc1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C 13480961 UOEVICMTDWNADZ-FQEVSTJZSA-N 314.425 4.992 30 1 DJEF biogenic Cc1ccc(/C=C/C(=O)c2cc(OCC(C)C)ccc2O)s1 40402854 YBEOGINZORUXCK-VQHVLOKHSA-N 316.422 4.693 30 1 DJEF CC(C)=CCOC1=C(CC=C(C)C)C(=O)c2ccccc2C1=O 103236166 PIPNHNDOJJFCEG-UHFFFAOYSA-N 310.393 4.659 30 1 DJEF CCCCCCCCCCCC[C@H]1[S@](=O)CCC[S@@]1=O 1857622862 MCCWRXWFPQWOFN-PDFPEKILSA-N 320.564 4.525 30 1 DJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@]1(C)O[C@@H]1CO 2356652641 KHIGQKHDPOLRRR-UXHICEINSA-N 320.473 4.515 30 1 DJEF CCc1ccccc1SC1=C(O)OC2(CCCCC2)CC1=O 40540625 VESKHGQTIJOKTH-UHFFFAOYSA-N 318.438 4.761 30 1 DJEF C/C1=C/C(=O)C/C(C)=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 138926702 MZJKPKNXRRHNST-AIOVJOCOSA-N 304.474 4.992 30 1 DJEF N#Cc1ccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2c1 587961148 JUVZYYQWPWNXEX-UHFFFAOYSA-N 309.372 4.692 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CCO)C(=O)O 1857564709 NOSWMYMZIVOURW-OFWUXJPWSA-N 320.473 4.569 30 1 DJEF CC1=CC=C(C(C)C)[C@H](O)C[C@]2(C)O[C@@H]2CCC(C)=CCC1 2356537297 NPSBLVCLWPSNIZ-AQNXPRMDSA-N 304.474 4.944 30 1 DJEF CCc1cccc(N/C(N)=N/c2cccc(Cl)c2Cl)c1 13776027 DLPVXAKUSDUVOJ-UHFFFAOYSA-N 308.212 4.614 30 1 DJEF CC(C)CC[C@H](C(=O)NCC#N)c1ccc(-c2ccccc2)cc1 59701951 YDKSWMPSPWWZCV-FQEVSTJZSA-N 320.436 4.513 30 1 DJEF Cc1oc(C(C)(C)C)cc1C(=O)c1coc2cc(C#N)ccc12 587278515 IBTKMSYZHGLLTC-UHFFFAOYSA-N 307.349 4.734 30 1 DJEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2cccc(F)c12 587634291 XQDYJMNSIHUXQL-UHFFFAOYSA-N 309.731 4.980 30 1 DJEF C=C(C)Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587865733 HAUSFXRMJLPDQQ-UHFFFAOYSA-N 310.319 4.544 30 1 DJEF COc1ccc(/C(=N\c2ccccc2)Nc2ccccc2)cc1 5853793 BBBLTGNLLFHNJE-UHFFFAOYSA-N 302.377 4.886 30 1 DJEF C/C1=C\C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@@]2(C)O[C@@H]2CC1 169333691 UOOSOJLICIHJEA-PHHJNYOISA-N 302.458 4.842 30 1 DJEF C/C1=C/CC/C(C)=C/C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC1 169367709 NPSBLVCLWPSNIZ-ZFZDHBANSA-N 304.474 4.944 30 1 DJEF C/C1=C\C[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2CC[C@@]2(C)O[C@@H]2CC1 238786215 GCXSPVMCGBNBTM-UKEIELBDSA-N 306.490 4.858 30 1 DJEF CCCC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCC1 586877663 JPMFEVTVCKFZHB-UHFFFAOYSA-N 307.319 4.675 30 1 DJEF N#CCC[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509091 XJJZNRATKDFQDK-IIBYNOLFSA-N 323.436 4.763 30 1 DJEF Cc1cccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2[C@@H](C)C#N)c1 587646526 DXBVUZYALOSBQR-LBPRGKRZSA-N 305.337 4.679 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C#N)sc2c1 587920176 CQXPECMYWVXGAH-UHFFFAOYSA-N 323.804 4.835 30 1 DJEF CCCCc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 1772636852 FXWNFOPCLXFFCJ-PKNBQFBNSA-N 315.394 4.895 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)[C@@H](C)[C@@H](O)C=C(C)C 2356793541 KOMHBAYVZQETRC-QJZPXWABSA-N 318.501 4.880 30 1 DJEF Brc1ccc(/N=C/c2ccncc2)c2ccccc12 3182866 HDYUUTKMQIQAMS-YBFXNURJSA-N 311.182 4.748 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@H]12 16953129 WIQJIYQQVYRKPQ-UMOXGGLZSA-N 302.458 4.986 30 1 DJEF C[C@@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1ccccn1 169728108 WNTPXOQNXPGJNH-AFRFTAIISA-N 319.393 4.922 30 1 DJEF C=CCc1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12 587017672 OWCCFVZGBNYXJC-UHFFFAOYSA-N 321.405 4.599 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C=C[C@@](C)(O)CC[C@@H]21 2356585175 GOPQMHRRJQRZMP-HNJRGHQBSA-N 302.458 4.602 30 1 DJEF Cc1ccc(-c2ccc(C3=CC(=O)CC(C)(C)C3=O)cc2)cc1 61921076 NDRGFKPZJMHVBC-UHFFFAOYSA-N 304.389 4.614 30 3 DJEF C=C(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 13302010 BKCHVXPKTRKXKJ-CEWLAPEOSA-N 312.453 4.903 30 1 DJEF biogenic C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1 60512730 ZUEUWXSOMQQKIU-NDENLUEZSA-N 311.385 4.785 30 1 DJEF CS/C(=N\C1CC1)N(Cc1ccccc1)Cc1ccccc1 82052475 MELRPIDKUIHGCV-VXPUYCOJSA-N 310.466 4.570 30 1 DJEF C=C1C[C@@]23C=C[C@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 100780460 CZTZKVUEUYRGFD-FUPFEQNASA-N 300.442 4.816 30 1 DJEF endogenous,in-man C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1ccncc1 169728111 UEZLRKMSCXIXSF-PIBWJKQFSA-N 319.393 4.922 30 1 DJEF CC[C@H](OC)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904310 IEEPSLISRCRQSB-SFHVURJKSA-N 314.812 4.846 30 1 DJEF C=C1CC[C@@H]2[C@H](c3c(C)c(OC)c4c(c31)C(=O)[C@@H](C)C4)C2(C)C 2356493548 WRYKUJXIOXKRKR-UCMVZMLTSA-N 310.437 4.925 30 1 DJEF CC1=CC(=O)C=C(C)CC[C@@H](C(C)C)C=C[C@](C)(O)CCC1 2356687157 GLEHKAYEDDWOBW-UYAOXDASSA-N 304.474 4.992 30 1 DJEF C=C1OC(=O)/C(=C\CCCCCCCCC/C=C/CC)[C@H]1O 13461671 CRBJARGKRKVWKY-JMHWUTJDSA-N 306.446 4.821 30 1 DJEF CCCCCCCCC(C)(C)OC(=O)c1cnc(Cl)cn1 43352757 KMIXNIIKVYYNPA-UHFFFAOYSA-N 312.841 4.816 30 1 DJEF CCCC/C=C(C)/C=C/C1=C(C)C(=O)CC[C@]1(C)C(=O)OC 238778309 UOHZIVCKZCCLSH-WBYRKTSGSA-N 304.430 4.538 30 1 DJEF C=CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 1857612997 UQUAUHSICWJZGH-GCSHOIHQSA-N 324.464 4.666 30 1 DJEF CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C#N)c1O 1857652671 UZHYOQIPXIGDHF-KPKJPENVSA-N 305.805 4.858 30 1 DJEF C=C1C=Cc2ccc(OCC=C(C)CC[C@H]3OC3(C)C)cc2O1 2356507415 VFPWHUVZUJKZLR-LJQANCHMSA-N 312.409 4.889 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C=C[C@](C)(O)CC[C@@H]21 2356585174 GOPQMHRRJQRZMP-CUDHKJQZSA-N 302.458 4.602 30 1 DJEF C=CCCCCC[C@@H](O)[C@@H](CC=CCC=CCC)OC(C)=O 2356587207 BTOBLOUJOCZMHY-RTBURBONSA-N 308.462 4.718 30 1 DJEF C=CCCCCC[C@H](OC(C)=O)[C@H](O)CC=CCC=CCC 2356640810 RSVGLGCOMGQPBO-MOPGFXCFSA-N 308.462 4.718 30 1 DJEF CCCCCCCOc1ccc(NC(=O)ON=C(C)C)cc1 49761833 YXHJSUXZTSOPMI-UHFFFAOYSA-N 306.406 4.980 30 1 DJEF in-vivo N#C[C@@H](c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1F 169700549 FMTFEXHFRCBBFK-LLVKDONJSA-N 314.669 4.548 30 1 DJEF CCCCCC/C=C/[S@](=O)c1cc(O)c2ccccc2c1O 169729654 RXNPSQRXJPLWSM-FQTAANOTSA-N 318.438 4.843 30 1 DJEF COc1cc2c3c(ccc(-c4ccccc4)c3c1OC)C(=O)C=C2 238734776 FGRJGFQRMLTINV-UHFFFAOYSA-N 316.356 4.734 30 1 DJEF C=C1CC[C@H]2O[C@]2(C)CC[C@@](C)(C/C=C/C(C)(C)O)[C@@H]2C[C@@H]12 238763061 HYYLPNGSMPGSAH-ZHNCUONASA-N 304.474 4.634 30 1 DJEF CCC[C@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905609 BLARCHMRYRPTHX-SFHVURJKSA-N 314.812 4.582 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C(C)=O)oc12 587911698 NIIGZTQNGKLNNA-UHFFFAOYSA-N 324.763 4.697 30 1 DJEF Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccccc3)n2c1 95599307 SGFUPXJVFRZZCS-UHFFFAOYSA-N 323.399 4.772 30 3 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(CC[C@H]4C(C)(C)CCC[C@@]42[C@H](O)O3)C1 238748519 DFEDSNYCCJCHCS-ZWDFGCBGSA-N 304.474 4.673 30 1 DJEF CCCCC#CC#CC#CCCCCCCCCCC(=O)O 238782202 ZDDSCVKCGJAJEN-UHFFFAOYSA-N 300.442 4.782 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(C=O)ccc2ccccc12 587911422 SMAADTOPVXFLAY-UHFFFAOYSA-N 320.775 4.714 30 1 DJEF C=C[C@](C)(O)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 69481883 KARUSPOBGJZEMI-QOOKETHRSA-N 304.474 4.681 30 1 DJEF biogenic,in-vitro Cc1ccccc1OC(C)(C)C(=O)c1coc2cc(C#N)ccc12 587279472 VRLVLHFTSZKALC-UHFFFAOYSA-N 319.360 4.653 30 1 DJEF C=C[C@H](C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 2356626650 FVBOLUMQRUOJNP-GKQOSVPQSA-N 308.506 4.553 30 1 DJEF CC1=CCC[C@@]2(CO)O[C@@H]2CCC(C)=CC=C(C(C)C)CC1 2356792042 JGJPOMXNSGNCSF-UXHICEINSA-N 304.474 4.946 30 1 DJEF C=C1C=C(C)C[C@H](O)C=C(C)CC[C@@H]2[C@H](C=C(C)C1=O)C2(C)C 2356852942 QUXHNFGUASUOOL-QRVBRYPASA-N 314.469 4.768 30 1 DJEF N/C(=N\c1ccc(C(F)(F)F)cc1)SCc1ccccc1 29556414 MMCTXRRCXKQHEN-UHFFFAOYSA-N 310.344 4.585 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C3CC3)nc2c1 587907639 PYGMMSYLOYYZMB-UHFFFAOYSA-N 323.779 4.767 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(F)F)c1 587913084 WCNPNFBZADHJSB-UHFFFAOYSA-N 306.739 4.860 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CCC(C)=C[C@H]1CC(=CCO)CO1 2356486152 GWWYMOQDTSHCQP-OALUTQOASA-N 304.474 4.803 30 1 DJEF CC=C(C)C(=O)OCC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@H]2C 2356502119 YAMBIJUCRONCNN-FOIQADDNSA-N 316.441 4.538 30 1 DJEF CC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C1=CC(=O)[C@](O)(CC)O1 2356847897 PAKCBQUQPXFYFI-XLPNERPQSA-N 308.462 4.613 30 1 DJEF N#C[C@@H]1c2ccc(Br)cc2C=C[C@H]1c1ccccc1 133273 KTUAEQBBERGTSN-RDJZCZTQSA-N 310.194 4.867 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)O1 257514381 POQLUTMXUBSNEN-GECNCUIPSA-N 320.473 4.808 30 1 DJEF endogenous,in-man CCCCCCCCCCCC(=O)Nc1ccnc(OC)c1 299869165 UBXVOTHBMYISLJ-UHFFFAOYSA-N 306.450 4.950 30 1 DJEF FC(F)C(F)(F)c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 587088863 DDDGQOCFSSFJPS-UHFFFAOYSA-N 320.595 4.592 30 1 DJEF CCc1cccc(N/C(N)=N/c2cc(Cl)cc(Cl)c2)c1 13776032 DENVEWBSGVFMKY-UHFFFAOYSA-N 308.212 4.614 30 1 DJEF CCn1ncc(/C=C/C(=O)c2coc3ccc(Cl)cc23)c1C 587276486 QSYZUJITHJUKJZ-GQCTYLIASA-N 314.772 4.507 30 1 DJEF C#CCOc1ccc(-c2nc3c(C(C)(C)C)cccc3[nH]2)cc1 587563105 DEWIQSVWIFOCOB-UHFFFAOYSA-N 304.393 4.539 30 1 DJEF O=C1SC(SCc2ccccc2)=NC1=Cc1ccccc1 1857596446 FQXGNUDWMBVDCC-UHFFFAOYSA-N 311.431 4.590 30 1 DJEF C=C1[C@H](O)C[C@]2(C)[C@H](C)CCC[C@H]2[C@@]1(C)CCC(C)=CC(=O)O 2356490671 RRGXTNAHUODMQF-WGLCMCTQSA-N 320.473 4.567 30 1 DJEF C=C(C)C=CCc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 2356662159 DRAMPMNRCNQDOE-UHFFFAOYSA-N 310.393 4.517 30 1 DJEF C/C1=C\[C@@H](O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 101366228 OQTLYSXEGAWSHV-RJBNWSMUSA-N 302.458 4.602 30 1 DJEF C=CCc1cccc2nc(-c3cccc4c3OCC4(C)C)[nH]c12 586911173 FNPKZZVZSSFISU-UHFFFAOYSA-N 304.393 4.628 30 1 DJEF COc1ccccc1C(=O)/C=C/c1ccc(C(F)(F)F)cc1 72109912 ZXIWVMHUOOBDMQ-DHZHZOJOSA-N 306.283 4.610 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)O)O1 238761590 DXIFQDQNWLQSCN-QVHQYWGISA-N 320.473 4.974 30 1 DJEF CCCCCCCCCCNC(=O)/C=C/c1scnc1C 1857745666 HJCMCDJSIQXDEW-VAWYXSNFSA-N 308.491 4.722 30 1 DJEF C=C(CC(=O)O)C(=O)C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]21C 2356337015 PWXUPSXCSMQJEY-SYNHAJSKSA-N 318.457 4.775 30 1 DJEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@@]2(CC1=O)[C@]3(C)C1CCCCC1 2356363146 HZMIMSRVQGMDPS-SXHWCIJUSA-N 316.485 4.517 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)O 2356715339 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4.507 30 1 DJEF CC=C1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356428991 FZLHJBYSYBKMAV-CDMBNMCISA-N 316.485 4.515 30 1 DJEF CCCCC=C(C)C=CC1=C(C)C(=O)CC[C@@]1(C)C(=O)OC 2356694063 UOHZIVCKZCCLSH-LJQANCHMSA-N 304.430 4.538 30 1 DJEF C=CC[C@H](Nc1ccc(Br)cc1)c1ccncc1 29057764 JGDYCWJEYUKUFX-HNNXBMFYSA-N 303.203 4.573 30 1 DJEF COc1cc(/C=C/C(=O)c2c(Cl)cccc2Cl)ccc1O 1857630933 JAENIWXIPVMZIV-SOFGYWHQSA-N 323.175 4.604 30 1 DJEF C=C[C@](C)(O)CC[C@]1(C)C2=C(C(=O)C[C@@H]1C)C(C)(C)CCC2 2356390524 FWFBZUUFTXXPIW-GKCIPKSASA-N 304.474 4.826 30 1 DJEF C=C1CC[C@H](C(C)C)C=C[C@@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356427227 SOCRUWBAQPJTHY-YRPNKDGESA-N 304.474 4.800 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CC(=O)OC1 2356496921 SEVXQMKIMRAPOK-SQGPQFPESA-N 300.442 4.825 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CCC(C)=CCO 2356662759 FMZFOWXEZVDRBV-NLWGTHIKSA-N 304.474 4.683 30 1 DJEF CC1=CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=CC1=O 1610233 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304.474 4.827 30 1 DJEF CCCC[C@@]12CCC(=O)C(C3CC3)=C1c1ccc3[nH]ncc3c1C2 34633803 PBKRGGSLHOYZBI-NRFANRHFSA-N 320.436 4.822 30 1 DJEF C=C1CC[C@H]2[C@@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCc1ccoc1 95914511 GWSYJSBQYQWLDU-LCLWPZTBSA-N 314.425 4.528 30 1 DJEF biogenic,in-vitro C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC(=O)[C@@]2(O)C1 238773482 LYKJEJVAXSGWAJ-GOKSDJKOSA-N 304.474 4.515 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(/C=C\c3ccc(F)cc3F)nc2c1 587147883 CICCUCUVBWBACW-RQOWECAXSA-N 315.710 4.537 30 1 DJEF C=CCc1cccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c12 587194800 BHLIAVIMOISLHV-AWEZNQCLSA-N 305.425 4.509 30 1 DJEF CCC=CC[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC 2356567794 AXDNONFPXLVMOY-IRXDYDNUSA-N 306.446 4.618 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4cc[nH]c4c3)C2)cc1 36382264 BNRFOSOYGXLXJH-QGZVFWFLSA-N 317.388 4.707 30 3 DJEF CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3 238739692 MHYJOHLBBUYXHA-DGWIIEBVSA-N 300.442 4.816 30 1 DJEF C=C1[C@H](O)C[C@]2(C)[C@H](C)CCC[C@H]2[C@]1(C)CCC(C)=CC(=O)O 2356490669 RRGXTNAHUODMQF-OKHRCBHESA-N 320.473 4.567 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)CC[C@H](O)C(C)(C)O 2356608433 OXLHKFPTAXUBDP-XSYGEPLQSA-N 306.490 4.617 30 1 DJEF CCCCCCCCCCC(=O)Sc1cccnc1C(=O)O 169323715 GGJWOLADXVHLMS-UHFFFAOYSA-N 323.458 4.929 30 1 DJEF C=C1C[C@@]23CC[C@H]4[C@H](CC[C@]4(C)C(=O)O)C(=C)[C@@H]2CC[C@@H]1C3 238763140 DLZHGANJIRERNG-YDMYOYKNSA-N 300.442 4.816 30 1 DJEF CCCCCCCCC[C@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299840805 WGZOPMBOMFFAKG-PTJLRZKYSA-N 321.417 4.568 30 1 DJEF C=CCCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587904940 FFFGTFSNOMFWQL-UHFFFAOYSA-N 324.807 4.897 30 1 DJEF C=C[C@@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@@]34O[C@@]23CCC(=C)C4(C)C)C1 685935695 OXMXRSUILKJLIR-JWPBWTMGSA-N 316.485 4.634 30 1 DJEF biogenic,in-vitro CC=C(C)C(=O)OCC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C 2356502120 YAMBIJUCRONCNN-MGPUTAFESA-N 316.441 4.538 30 1 DJEF CCCCCCC=CC=CC=C[C@H]1OC(=O)CCC=CC[C@H]1O 2356616575 YHSIMUQNXIQUIR-RTBURBONSA-N 318.457 4.638 30 1 DJEF C=CCN1[C@H](c2ccccc2)CC(=O)[C@@H](CC)[C@@H]1c1ccccc1 95576238 LKQCCYDUOWMKOX-URVUXULASA-N 319.448 4.956 30 1 DJEF C/C1=C\C(=O)[C@@H](O)C/C(C)=C/[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C 238786855 ULYHAYPDMQLYKV-AENKTYRUSA-N 316.485 4.992 30 1 DJEF Cc1cc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Cl 587191569 RSEDZRKQGDHCPK-LLVKDONJSA-N 311.772 4.536 30 1 DJEF CCC/C(=N\c1ccc(OC)cc1)C1=C(O)CC(C)(C)CC1=O 5130706 BKQNCQBFADZYSJ-HMMYKYKNSA-N 315.413 4.769 30 1 DJEF CCCCCCCCCCCC[S@](=O)[C@@H]1CCCC[C@H]1O 71295794 WYADNGXGCYGXGN-DBXWQHBBSA-N 316.551 4.960 30 1 DJEF N#Cc1ccc(Nc2nccc(SC3CCCCC3)n2)cc1 82150709 KMHSRDCFFYBUBA-UHFFFAOYSA-N 310.426 4.517 30 1 DJEF C/C1=C/C(=O)C/C(C)=C\CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 141078495 MZJKPKNXRRHNST-GQOZIJLASA-N 304.474 4.992 30 1 DJEF C=C(C)/C=C/C/C(C)=C/COc1ccc(/C=C\C(=O)OC)cc1 238733017 UROCNXFJCGEDGU-LDWUYJKYSA-N 312.409 4.720 30 1 DJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO 238770548 NWSQVRODJPEYDX-RTBCOKGWSA-N 306.490 4.763 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 257443812 IGGYEFVJKTZVIB-MTEHYEEQSA-N 304.474 4.970 30 1 DJEF endogenous,in-man Cc1ccc(C(=O)/C=C\c2nc3ccc4c(c3[nH]2)CCCC4)cc1 587966473 USYRSMMKTHZRLY-SEYXRHQNSA-N 316.404 4.646 30 1 DJEF C=C[C@](C)(O)CC[C@@]1(C)C2=C(C(=O)C[C@@H]1C)C(C)(C)CCC2 2356390525 FWFBZUUFTXXPIW-PNHOKKKMSA-N 304.474 4.826 30 1 DJEF CC1=CCC[C@]2(CO)O[C@@H]2CCC(C)=CC=C(C(C)C)CC1 2356792044 JGJPOMXNSGNCSF-WOJBJXKFSA-N 304.474 4.946 30 1 DJEF CC(C)=CCC[C@@]1(C)Oc2ccc(O)cc2C2=CC(=O)CC[C@H]21 2356815309 CPUBGSFPXHYHTG-UYAOXDASSA-N 312.409 4.652 30 1 DJEF Cc1ccc2ccc3c(C#N)cc(C(=O)c4ccccc4)n3c2c1 40956249 IWKAMGQMVBNJFN-UHFFFAOYSA-N 310.356 4.504 30 1 DJEF CC/C=C\C[C@H]1C(=O)C(Cl)=C[C@H]1CC(=O)OC1CCCCC1 84654898 XTZPDARNRPIXME-HFBOFBSRSA-N 324.848 4.547 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c1 587187471 HUVKIQMZUMOMPQ-MRVPVSSYSA-N 317.179 4.559 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@@]2(C)O[C@H]2CC1 2356732753 UOOSOJLICIHJEA-FRYIKTPZSA-N 302.458 4.842 30 1 DJEF CCCO/N=C1\CCCC2=C1CC[C@H](N(CCC)CCC)C2 27332338 GEZOSOFJHKZRBQ-NRTINQSCSA-N 306.494 4.924 30 1 DJEF CC[C@H](Cc1cccs1)/N=C1\CC[C@@H](C(C)(C)C)CCN1 169326581 LPISPYBZMRZLHE-HUUCEWRRSA-N 306.519 4.904 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)[nH]c12 587627499 ZDAYJQJEBXOVPJ-UHFFFAOYSA-N 311.728 4.577 30 1 DJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587900739 QSJRKFLTYVMHRV-UHFFFAOYSA-N 321.203 4.801 30 1 DJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356396819 WZOZVXFTOYPKBM-YNVMFWSZSA-N 320.473 4.567 30 1 DJEF CCCCCC=CC[C@@H]1C=CC(=O)[C@@H]1CC=C[C@H]1CCC(=O)O1 2356634615 IOEBLBXUQYAOAK-FGTMMUONSA-N 316.441 4.536 30 1 DJEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 85994300 UFGJFRRXTBBPQS-FWBPHNCYSA-N 322.489 4.647 30 1 DJEF C=C1CCC=C(CO)CC=C2[C@H](C(C)(C)O)CC[C@@]2(C)CC1 299807845 YNKXGNNMIQFXGP-YLJYHZDGSA-N 304.474 4.539 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(F)(F)F)cc1 587912358 FQOUSRDMMIPNSV-UHFFFAOYSA-N 324.729 4.853 30 1 DJEF CC1CCC2(CC1)S/C(=N/Cc1cccs1)NC2(C)C 1772654409 CTMZIGQAIPLWEA-UHFFFAOYSA-N 308.516 4.668 30 1 DJEF Fc1cccc(C#Cc2csc(-c3cc(F)cc(F)c3)n2)c1 13680941 GTHLADQNIASGBG-UHFFFAOYSA-N 315.319 4.627 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@](C)(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 15168690 POQLUTMXUBSNEN-AKPBFSNOSA-N 320.473 4.808 30 1 DJEF endogenous,in-man C=C[C@@](C)(O)[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 34512878 OOLRCVXXZSHYDM-ZWDFGCBGSA-N 306.490 4.714 30 1 DJEF CCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@@H](O)C1 473110333 VKVUCMHRWKRAJJ-KRWDZBQOSA-N 308.462 4.517 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CCC(C)=CC(=O)O 2356561183 SNMGJTHIWYSOSX-JYBIWHBTSA-N 318.457 4.775 30 1 DJEF CC1(c2ccccc2)CC(C(=NO)c2cc3ccccc3o2)C1 2356617916 XDDAYFAEQGVCGV-UHFFFAOYSA-N 305.377 4.979 30 1 DJEF CC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@]3(C)O[C@H]3CC1)C2(C)C 2356644920 YBDSELNXKDAMQU-TXTPUJOMSA-N 306.490 4.858 30 1 DJEF C/C=C(\C)C(=O)O[C@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]12 14450782 ZXXHCWXJZHTVAF-FOQXXIDQSA-N 318.457 4.616 30 1 DJEF O=C(/C(=C/c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1 27554798 LWNVZKQHJWTSJM-XSFVSMFZSA-N 316.356 4.521 30 1 DJEF C=CCC(C)(C)c1nc2cc(Cl)cc(Br)c2[nH]1 587954070 ASJCJLNDIBRVRT-UHFFFAOYSA-N 313.626 4.833 30 1 DJEF C=C1CCC[C@]2(C)CC[C@H](C(C)=C[C@H](O)[C@@H]3OC3(C)C)C[C@@H]12 2356803117 WSUDCCYEEMTVFT-ZYNAIFEFSA-N 304.474 4.634 30 1 DJEF C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@@H]2C(=C)[C@H](C)CC=C2C)O1 2356807466 XTYZWUVKVBGHFD-OITRIXBGSA-N 304.474 4.800 30 1 DJEF C=C[C@@]1(C)CC[C@@H](C2=CC[C@H](C(C)(C)O)OC2)C[C@@H]1C(=C)C 140236987 DAVHDEXYPFPIDG-UIXUWTQFSA-N 304.474 4.657 30 1 DJEF C=C[C@@](C)(O)C=CC=C(C)[C@H](CC=C(C)C)C(=O)OC(C)=CC 2356573165 BSTMIPZTLFNOOS-AZUAARDMSA-N 318.457 4.865 30 1 DJEF C=C1C(=O)O[C@@H]2C=C(C)CCC(=O)[C@@H](C)CCC=C(C)CC[C@@H]12 2356787216 BHQRDLMRXJMPSX-VDZJLULYSA-N 316.441 4.536 30 1 DJEF Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12 101699040 KMCISLJBVNPREM-RGVLZGJSSA-N 304.374 4.906 30 1 DJEF Cc1cccc(Oc2ccc(OCC/C=N/OC(C)C)cc2)c1 103283248 DJHYRXYLAOIJPV-UDWIEESQSA-N 313.397 4.967 30 1 DJEF C[C@@H]1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)C1 299818094 PJWFRUUGFPZZBB-SECBINFHSA-N 307.369 4.676 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3cc(Cl)ccn3)[nH]c12 587623862 AJTMVLBYZAGJHT-UHFFFAOYSA-N 302.164 4.717 30 1 DJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 36375086 YGILXMANNHJYJZ-MUGMVKDSSA-N 320.473 4.569 30 1 DJEF Cc1cccc2c1CC/C2=N\Nc1nc(-c2ccccc2)cs1 84669632 NBOZTLQOGNJFJN-HEHNFIMWSA-N 319.433 4.881 30 1 DJEF CCCCC[C@@H]1/C=C\[C@@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 101166822 XVEUTSYMDSLSBX-JEWJYYDNSA-N 316.441 4.536 30 1 DJEF CCC/C(=N\[C@@H](C)CC)C1=C(O)C[C@@H](c2ccccc2)CC1=O 102986036 APLYQFNHZBZDJY-KSTSZRSSSA-N 313.441 4.985 30 1 DJEF Cc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1C 586900523 APZSHVDYGCLASR-UHFFFAOYSA-N 312.372 4.840 30 1 DJEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12 587646152 VTFTWPPABSCNQJ-JTQLQIEISA-N 309.300 4.509 30 1 DJEF O=C1/C(=N/c2ccc(Nc3ccccc3)cc2)Oc2ccccc21 17251150 JMPCSRMBGXOUMT-XDOYNYLZSA-N 314.344 4.736 30 1 DJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 238766332 LMODNMXJBXUOQF-AFKBCAQJSA-N 320.473 4.567 30 1 DJEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C1\CC(=O)O[C@H]1C=C(C)C 238789350 GRQAMCPLRSKENZ-HBUHAXLVSA-N 318.457 4.638 30 1 DJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1cccc(F)c1 299826329 GVSSRSVXTCCGBW-ZDUSSCGKSA-N 314.381 4.834 30 1 DJEF CC(C)=CCCC1=CC[C@H](C(=O)N(C)O)[C@@H](c2ccccc2)C1 1911570371 AJZSQFNARNIXQQ-RBUKOAKNSA-N 313.441 4.701 30 1 DJEF C=C[C@@H]1OC(/C=C/c2ccccc2)=N[C@H]1Sc1ccccc1 28379194 WRDDVWWWIRVWCJ-YFOSEYIMSA-N 307.418 4.802 30 1 DJEF Fc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1F 586901565 NGLVDSWKEBZORB-UHFFFAOYSA-N 320.298 4.501 30 1 DJEF N#Cc1ccc2c(C(=O)C3(c4ccccc4)CCCC3)coc2c1 587279251 PXMZZUCEMRLLFY-UHFFFAOYSA-N 315.372 4.999 30 1 DJEF COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1 6338380 WJLXLKXCMXRCBF-XYOKQWHBSA-N 318.372 4.753 30 1 DJEF C=CCN(Cc1ccccc1)[C@@H](C#CC(=C)C)Cc1ccccc1 203471181 JHTBPLHCUYKTQR-QHCPKHFHSA-N 315.460 4.865 30 3 DJEF CCc1ccc(/C(O)=C/C=N/c2ccc(NC(C)=O)cc2)cc1 104707575 NWVMPKWNFPWVTK-ZEDXCMECSA-N 308.381 4.509 30 1 DJEF Cc1ccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)o1 586903706 TYGTVMYGJHITON-UHFFFAOYSA-N 324.343 4.542 30 1 DJEF C=C[C@]1(C)CC(=O)C2=C(C1)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C 14485468 UDVYNNUMZDSKNV-LSTHTHJFSA-N 300.442 4.644 30 1 DJEF biogenic C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@@]32OC4=O)C1 38819349 CTCROMXVKZUKQD-BPEACIIKSA-N 302.458 4.881 30 1 DJEF C=CCN([C@H]1CCCc2ccccc21)[C@H]1CC(=O)c2ccccc21 58608712 YYCGRDHNYBHNQY-SFTDATJTSA-N 317.432 4.880 30 1 DJEF CCCCCCC#CC(=O)CCCCCCCCC(=O)OC 86038040 GCYUDDVCAGNKCZ-UHFFFAOYSA-N 308.462 4.823 30 1 DJEF C=C1CC/C=C(\C)C[C@@H](O)C2=C(C(C)(C)O)CC[C@@]2(C)CC1 138018092 WPTZTZBRNZZGLM-BAZHHEEASA-N 304.474 4.682 30 1 DJEF Oc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1 146615341 LPFRQQSAVVOOFW-FYJGNVAPSA-N 302.377 4.570 30 1 DJEF C=C/C=C/C/C=C/C/C=C/CCC#CO/C=C/CCC(=O)O 238769143 HNCZZAFOQUEHGF-WNUCEDSTSA-N 300.398 4.757 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(CCC#N)c1C 587901146 YUCWNOUPMTXMGO-UHFFFAOYSA-N 309.796 4.513 30 1 DJEF CC(C)CC(=O)OCCC#Cc1ccc(-c2cccs2)s1 13378445 APLQBKOCISXZRF-UHFFFAOYSA-N 318.463 4.808 30 1 DJEF biogenic CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@@H]1O 42851198 LIBNBUULGCFJNR-MSOLQXFVSA-N 311.510 4.717 30 1 DJEF in-vivo CC(C)=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 238772042 KZVSMOFTKYKEAK-LXGCGDOSSA-N 316.441 4.536 30 1 DJEF CCCOc1cccc(CC#Cc2cc(Cl)ccc2OC)c1 587898258 HJFNELZJIGGOIS-UHFFFAOYSA-N 314.812 4.732 30 1 DJEF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@@]2(C)O[C@H]2CC1 2356528666 DAAUGGLPOJTNDZ-SMMRIJLZSA-N 302.458 4.986 30 1 DJEF Fc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 13798549 IPSPEWKFMKDKSD-UHFFFAOYSA-N 321.439 4.522 30 1 DJEF CCCc1c(O)ccc(C(=O)/C=C/c2ccccc2Cl)c1O 73199998 KWLSKVZGLWTPKT-CSKARUKUSA-N 316.784 4.600 30 1 DJEF CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C 100733249 QFTVLWSOZNQXAE-HBGVWJBISA-N 315.501 4.887 30 1 DJEF Cc1c(CC#N)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587625546 JTYXNIWMPSQAOF-UHFFFAOYSA-N 306.209 4.580 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C(C)(C)C2 587907209 GYYMLVJVQXIIMU-UHFFFAOYSA-N 324.807 4.513 30 1 DJEF CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]32)C1 2356430929 WMGRPBXJTKDUHJ-YQUGOWONSA-N 316.485 4.515 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 14486285 PUWSLGIIKGDKAD-SEKSTTIBSA-N 320.473 4.567 30 1 DJEF COc1ccccc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1 35335236 YBZYMEZXLCFTRZ-VQHVLOKHSA-N 307.176 4.898 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CC[C@H](C)CC=O 100781160 IGGYEFVJKTZVIB-UVBQOVKKSA-N 304.474 4.970 30 1 DJEF endogenous,in-man CCCCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446429 WQVCUJMMKHQCAJ-UZLBHIALSA-N 316.441 4.952 30 1 DJEF CC[C@@H](C)c1ccc2[nH]c(-c3c(C)nn(C)c3C)c(C#N)c2c1 587643222 RZXVMSXAPNVQCS-LLVKDONJSA-N 306.413 4.570 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(Cl)c1F 587916085 BSISFSCOJXWCDK-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C[C@H]1N=C[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)CC[C@@]54C)[C@@H]2CC[C@@H]13 2356537815 GWKZXAJFRNHXRS-FSHQYNQFSA-N 311.469 4.588 30 1 DJEF C=C[C@@]1(C)CC[C@H]([C@]2(C)O[C@@H]2/C=C/C(C)(C)O)C[C@@H]1C(=C)C 34548738 QDXZCFUUHCMBCE-OCVMGWFGSA-N 304.474 4.656 30 1 DJEF C=C1CC[C@@H]2C(=C(C)C)CC[C@]2(C)C[C@@H](O)C(C)=CC[C@@H]1O 2356552369 NIOCAVKAQAULTR-IYWMVGAKSA-N 304.474 4.537 30 1 DJEF CC(C)=CCCC1=CC[C@H]2[C@@H](C1)C(C(C)C)=CC(=O)[C@@]2(C)O 199741207 IHFQHBMMXQUBQH-BJLQDIEVSA-N 302.458 4.602 30 3 DJEF Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1 27008 WLHRDALLBOSVLX-UHFFFAOYSA-N 309.372 4.848 30 1 DJEF CCCCCCCC[C@]1(OC)O[C@@H](OC)c2c(O)cccc21 72115033 VKMFJAVAGSMZBP-MSOLQXFVSA-N 308.418 4.617 30 1 DJEF CCCCCCC/C=C/C(=O)/C=C/c1ccc(O)c(OC)c1 136076947 WTJRJJFXDZXSLU-SNMPHBPQSA-N 302.414 4.900 30 1 DJEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1[C@H](C)CC#N 587860610 ZDOMEJQQWJUDGO-SNVBAGLBSA-N 324.211 4.730 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2CC2=C(C)C(=O)O[C@H]2C=C(C)CCC1 2356379809 ISKFGXBHTRFKOF-NSHGMRRFSA-N 316.441 4.633 30 1 DJEF N#Cc1cccc(-c2cccc(OC(=O)NC3CCCCC3)c2)c1 13583495 BHKJAKZSMWTXMT-UHFFFAOYSA-N 320.392 4.646 30 1 DJEF C=CC(=C)CC[C@@H]1[C@@](C)(O)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C 238767507 YUCSBHSIJAVAHZ-IVDHNXQLSA-N 304.474 4.681 30 1 DJEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)F)c1 587914603 KNBILMXPRGFXRC-UHFFFAOYSA-N 322.738 4.695 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(F)ccc(F)c1Cl 587915819 WNBWHSKZEIILKR-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C=C(C)[C@H]1CC=C(C)CCC=C(C(=O)O)CCC[C@@H](CO)CC1 2356510372 WZMNIACHVDKCII-MSOLQXFVSA-N 320.473 4.879 30 1 DJEF C=C[C@@]1(C)CC[C@H](/C(C)=C/[C@H](O)[C@H]2OC2(C)C)C[C@@H]1C(=C)C 34497867 VWSZHNCMHAEVRA-JAPFFCKISA-N 304.474 4.656 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]2(C)O1 169478856 JICALWDNUXLSSY-RNEXODBNSA-N 304.474 4.922 30 1 DJEF O=C(C/C=N/c1ccc(F)cc1Br)c1ccccc1 169690014 IJVLNLHARMLGJM-GIJQJNRQSA-N 320.161 4.564 30 1 DJEF C[C@@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253647229 RWBRUCCWZPSBFC-GDOJDBDTSA-N 316.485 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)cc1Cl 587914625 AECVIFYGNSPIQQ-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF CC=C(C)C(=O)OCC(C)=C1C(=O)C=C2CCCC[C@]2(C)[C@H]1C 2356457683 YPOGBSDXKYJUTE-MGPUTAFESA-N 316.441 4.538 30 1 DJEF CCCCCCCCCCCCCCC=COC[C@@H](O)CO 2356609981 CBTIUALKZHXQNM-IBGZPJMESA-N 314.510 4.961 30 1 DJEF CC/C=C/C/C=C/C[C@H]1O[C@@H]1CCCCCCCC(=O)OC 33820447 WJRQEOOGBUSIOJ-IPAXNXROSA-N 308.462 4.960 30 1 DJEF CCCCCCCCCCCCOC[n+]1cccc(/C=N/O)c1 103181833 CDNVIQNDDUFQGF-CAPFRKAQSA-O 321.485 4.677 30 1 DJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C=C(O)C(=O)C(=C)[C@]3(C)CC[C@@H]2C1 238781792 DGDGISHVMVMEBQ-TVFZMDHNSA-N 300.442 4.982 30 1 DJEF Cc1ccc(NC2(c3nc4cccc(C#N)c4[nH]3)CCCC2)cc1 587237593 VFUNZTDKKXXHLY-UHFFFAOYSA-N 316.408 4.624 30 1 DJEF CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc3c(c2)OCO3)C1 36388247 NNDDMCPHMMACFL-DKRLNXSXSA-N 312.409 4.925 30 3 DJEF O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc(F)cc1 36222827 IXJPGFQOTYOSDW-JXMROGBWSA-N 311.743 4.923 30 1 DJEF C=CC[C@H]1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21 45321317 HOZKFINJERMBET-OAQYLSRUSA-N 319.448 4.825 30 1 DJEF CCCCCC(=O)/C=C/C(C)=C/[C@@]1(C)SC(O)=C(C)C1=O 101288459 LHWLZPWUXRUSSP-NDTNTPQESA-N 308.443 4.502 30 1 DJEF C=C1C=C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2 238741489 RZPRCUJMGFAGEU-MVJPYGJCSA-N 318.457 4.728 30 1 DJEF CCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902040 GJYJKCXJCIVUPO-UHFFFAOYSA-N 305.204 4.964 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2cc1OC 587907582 OBGQWRXNSOESRP-UHFFFAOYSA-N 322.791 4.910 30 1 DJEF CCCCCCCCCOc1ccc(C2=NCCCN2)cc1 653779482 WALSMGYMCLOQTN-UHFFFAOYSA-N 302.462 4.556 30 1 DJEF CCC[C@H](C)C[C@@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@](C)(O)O1 2356511551 KZLGFUZEKMOLGG-LRDNONRASA-N 320.473 4.923 30 1 DJEF CNCC[C@H](Oc1cccc2sc(C#N)cc12)c1ccccc1 28362127 GTRHSBRKJIROQO-KRWDZBQOSA-N 322.433 4.503 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1 2356411125 IIKVFKAVHHXLRJ-LSTHTHJFSA-N 300.442 4.810 30 1 DJEF CC1=C(CC[C@H](C)CCO)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O 2356516717 HIGKUUCVPCKYSX-BOUXLOLZSA-N 306.490 4.907 30 1 DJEF COc1c(F)cccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 61921138 YCJVMUJEUFYVJQ-CYBMUJFWSA-N 314.331 4.504 30 3 DJEF CC(C)(C)C1=CC(=C(S)N2CCCC2)C=C(C(C)(C)C)C1=O 104025419 NTDDOCKEBUXVHN-UHFFFAOYSA-N 319.514 4.751 30 3 DJEF CCCCCCCCC[C@@H]1C/C(=C\Br)OC1=O 43335358 DDFZBWZDRUXNOF-RVROTUBLSA-N 303.240 4.927 30 1 DJEF C=C[C@@](C)(O)[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 45338894 OOLRCVXXZSHYDM-BAIJGVNGSA-N 306.490 4.714 30 1 DJEF Cc1ccc(Cc2ccccc2/C(=N/O)NC2CCCCC2)cc1 72103832 PSNWDDJLVSEKLG-UHFFFAOYSA-N 322.452 4.644 30 1 DJEF CCCCCC/C=C/[S@@](=O)c1cc(O)c2ccccc2c1O 169729653 RXNPSQRXJPLWSM-RUCTVCJSSA-N 318.438 4.843 30 1 DJEF Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1F 587629364 MKIHTYDIGARHJU-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(F)(F)F 587912401 GWQPJMKPNVUIIR-UHFFFAOYSA-N 324.729 4.853 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(F)cc(F)cc1Cl 587915862 YIYKZXDZBUATOD-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF CCCCCCCN=C1CC(C)(C)CC(=O)[C@H]1C(=O)CCC 2356862248 UYEBSYFCWVSBAU-GOSISDBHSA-N 307.478 4.772 30 1 DJEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C)c(o2)C1 34742683 OZJOSKPBVCKFPC-ZMYBRWDISA-N 312.409 4.628 30 1 DJEF C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc(F)cc2)cs1 101220340 RVFUOFXZGZMHQW-PFMFLNCGSA-N 303.406 4.927 30 1 DJEF Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1 137297835 QAQJEPJAPQJTCI-UHFFFAOYSA-N 310.809 4.567 30 1 DJEF C=C1CC[C@@]2(O)CC=C(C)[C@@H](O)CC=C(C)CC[C@H]1C2(C)C 2356356377 AQGZLNVBNBLREN-WSTZPKSXSA-N 304.474 4.537 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](C)[C@@]2(C)O)[C@H]1CCC(C)=CC(=O)O 2356729483 KKSRPYFDSRXBHV-QBYKVAOYSA-N 320.473 4.567 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CCC1=CC(=O)N(C[C@@H](C)CC)C1 2356806487 VTWPVFGUHDPAME-YJBOKZPZSA-N 303.490 4.964 30 1 DJEF COc1ccc(C(=O)/C=C/C=C/c2ccc(Cl)cc2)c(O)c1 95589996 KEWYTAVDXXWXTN-ZUVMSYQZSA-N 314.768 4.507 30 1 DJEF COc1ccc(/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)cc1 96924162 SFXSSNGIORVKTE-RMKNXTFCSA-N 316.784 4.567 30 1 DJEF N#C[C@H]1C(=N)OC2=C(CCC/C2=C/c2ccoc2)[C@@H]1c1ccoc1 169687543 JZGUINZJSRIWIX-VZOHKQNGSA-N 320.348 4.625 30 1 DJEF C/C1=C/C=C(/C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1 195109231 NPSBLVCLWPSNIZ-PKGOPZHWSA-N 304.474 4.944 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC=C(C)CC=O 2356518258 KXZLPQLBTFTJIC-RAUXBKROSA-N 318.457 4.775 30 1 DJEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(N)=O)CCC[C@@]23C)C1 27639880 FSECCYUGWXZVHQ-MGFONVBGSA-N 301.474 4.607 30 1 DJEF CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C 36126869 QFTVLWSOZNQXAE-CZAAIQMYSA-N 315.501 4.887 30 1 DJEF CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12 261112122 IFQGCFSQXXEGDT-JUTSDSCYSA-N 314.469 4.724 30 1 DJEF O=C1C(=C(O)c2ccc(OC(F)F)cc2)Sc2ccccc21 1857592710 BFIXTNSBZNCNFP-UHFFFAOYSA-N 320.316 4.503 30 1 DJEF CCCCCCC[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O 70450877 BFZNBDYWDDZKRZ-QGZVFWFLSA-N 322.445 4.626 30 1 DJEF biogenic,in-vitro O/N=C(\NC1CCCCC1)c1ccccc1Oc1ccccc1 72181815 WBVMIQAMORKYIV-UHFFFAOYSA-N 310.397 4.537 30 1 DJEF N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)c(C(F)(F)F)c1 95578474 MZBCZNSSHQAROD-DZGCQCFKSA-N 322.330 4.650 30 1 DJEF Cc1ccc(C(=O)/C=C/C(=O)Nc2ccc(C(C)C)cc2)cc1C 95586093 LKBCFNPNJFMLCC-VAWYXSNFSA-N 321.420 4.804 30 1 DJEF CCCCCCCCc1ccc(CCN2CCC[C@@H]2CO)cc1 103275309 HMXAJIUWBZYYLG-OAQYLSRUSA-N 317.517 4.589 30 1 DJEF Cc1cc2nc(CSc3ccccc3C#N)[nH]c2cc1Cl 586965270 VLHBIHOVSCMBMR-UHFFFAOYSA-N 313.813 4.689 30 1 DJEF N#Cc1ccc(Nc2ccc(Cc3c(F)cccc3F)o2)cc1 1857576351 ZLEFHVMFFQHLRC-UHFFFAOYSA-N 310.303 4.764 30 1 DJEF CC/C=C/C/C=C/C[C@@H]1O[C@H]1CCCCCCCC(=O)OC 33820446 WJRQEOOGBUSIOJ-AEVYJVFNSA-N 308.462 4.960 30 1 DJEF CCCCCCCCCN[C@@H]1CCc2cccc(OC)c2C1 42965868 AYRLOAZZAFTQCO-GOSISDBHSA-N 303.490 4.893 30 1 DJEF N#Cc1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O 299835884 ZIIOGYPKQIDCAA-HNNXBMFYSA-N 321.401 4.567 30 1 DJEF Cc1c(Cl)ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c12 587192259 XOXNVJBUZHRXTK-LLVKDONJSA-N 311.772 4.536 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1F 587915442 OHYCDDMYSGBISR-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CCC(C)=CC(=O)O 2356561181 SNMGJTHIWYSOSX-HNJRGHQBSA-N 318.457 4.775 30 1 DJEF C=C1CC[C@]2(O)C[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]1C2(C)C 238746189 MKCVUUPPUVFWNZ-XWSLJIMBSA-N 304.474 4.778 30 1 DJEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C1/CC(=O)O[C@H]1C=C(C)C 238789349 GRQAMCPLRSKENZ-XNVVNHSCSA-N 318.457 4.638 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c2ccoc12 587917234 CWAPGEOPUOBFFL-UHFFFAOYSA-N 300.716 4.634 30 1 DJEF CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2C[C@H](O)C(C)=CCC1 2356424710 SVRJISCYOWOJGJ-ZCNNSNEGSA-N 304.474 4.944 30 1 DJEF C=C(C)[C@@H]1CC=C([C@@H]2CC[C@](C)(NC)[C@@H]3CCC(C)=C[C@@H]23)CO1 2356833425 KFXJXYUTYOXNDU-WHZJULEDSA-N 315.501 4.638 30 1 DJEF CSc1oc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N 38147744 OPXKCSMQHPTQDF-UHFFFAOYSA-N 315.394 4.536 30 1 DJEF O=C1C2=C(Nc3ccccc3N[C@@H]2c2ccccc2)c2ccccc21 137064080 VTDFKRFRLDURHK-HXUWFJFHSA-N 324.383 4.873 30 1 DJEF Cc1cccc(C(=O)[C@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705243 UCDRONQWQOCONA-FGZHOGPDSA-N 314.384 4.985 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)F)c(F)c1 587915566 XSTLHYHAESHVIJ-UHFFFAOYSA-N 310.702 4.825 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CC[C@](C)(O)/C=C/C/C(C)=C/CO 13429902 IFYHZMXZXXZREG-GAZUINRMSA-N 306.490 4.785 30 1 DJEF C=C1[C@@H]2CC(=O)c3cc(C(C)C)c(O)c(O)c3[C@]2(C)CC[C@H]1C 14407198 XVBWODNQSMPMJZ-LQGCGHSZSA-N 314.425 4.668 30 1 DJEF biogenic COc1cc(/C=C/C(=O)/C=C/c2c(C)cc(C)cc2C)ccc1O 653779733 VBFJDJRRWSTITO-ZIRGRKGMSA-N 322.404 4.622 30 1 DJEF CO[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356306949 UWXJGQPTBMQNOW-ROMHJBHXSA-N 302.458 4.533 30 1 DJEF C=C[C@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(=O)C=C(C)C 2356772572 CAHGMSYLSRIZSJ-ICSRJNTNSA-N 320.473 4.884 30 1 DJEF 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314.331 4.504 30 3 DJEF CCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O 85944577 CIJGEBXETKIQOK-UHFFFAOYSA-N 308.418 4.907 30 1 DJEF CCCCCO/N=C/COc1ccc(Cc2ccccc2)cc1 103286961 MZFWPTMYAAJTCF-KGENOOAVSA-N 311.425 4.849 30 1 DJEF C=C(C)CCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586990395 DFVOTAGQBRPWLG-UHFFFAOYSA-N 315.372 4.661 30 1 DJEF N#Cc1ccc(-c2csc(-c3cccc4cnccc34)n2)cc1 587921558 FYNPCCJTFVJZCV-UHFFFAOYSA-N 313.385 4.897 30 1 DJEF C=CCc1cccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12 587081063 QRUAYZRBFSJSME-UHFFFAOYSA-N 321.811 4.948 30 1 DJEF CC1(C)CCC[C@@H](C#N)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587503915 JDOGVVTWSGFPFR-YCRPNKLZSA-N 323.436 4.619 30 1 DJEF Cc1cccc2c(/C=N/c3sc4c(c3C#N)CCC4)c[nH]c12 653915943 CKERSOADOTVONB-UFFVCSGVSA-N 305.406 4.649 30 1 DJEF N#Cc1cccc(C=C(C(=O)c2ccccc2)c2ccccc2)c1 1857742191 MXHROFBPTBYFLW-UHFFFAOYSA-N 309.368 4.982 30 1 DJEF C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)CC=C(C)CC[C@H]1O 2356648888 SCIOHPYCUREPGL-MLYOOKFZSA-N 306.490 4.617 30 1 DJEF COc1cc(/C=N/c2cc(C(C)C)c(O)cc2C)cc(OC)c1 95593288 XBAAQJUXVNUBCO-RGVLZGJSSA-N 313.397 4.592 30 1 DJEF C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@H](CC[C@H](C)CC(=O)C1)C2(C)C 141243022 HVUQARQVJLOZSN-IMJCGNIVSA-N 302.458 4.890 30 1 DJEF C=C1CCC(C(C)C)=C[C@H](C(=C)C)C(=O)C[C@@H](C)CC[C@H]1O 2356594354 REFJEYFBFSQPJB-KFKAGJAMSA-N 304.474 4.848 30 1 DJEF O=C1C=C(c2ccc3ncccc3c2)C[C@@H](c2ccc(F)cc2)C1 36382279 DDJAPEVFPMXNAK-QGZVFWFLSA-N 317.363 4.904 30 3 DJEF C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1 28951740 NWQWTMZVVHKXDY-FXONDUCNSA-N 303.406 4.927 30 1 DJEF C=CCN(Cc1coc(-c2ccccc2Cl)n1)C1CCCC1 64399850 DNESBFIGNDIEEZ-UHFFFAOYSA-N 316.832 4.926 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@@]2(C)O[C@@H]2CC1 253782860 UOOSOJLICIHJEA-RSPOEFSDSA-N 302.458 4.842 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(Cl)c1 587914858 FKBRIWDSDDGIRJ-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2c(C)c[nH]c12 587917702 OPNUVAAAYCAJQU-UHFFFAOYSA-N 313.759 4.677 30 1 DJEF N#Cc1cccc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587960155 XXQDUNUJHWRWPI-UHFFFAOYSA-N 309.372 4.692 30 1 DJEF C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1OC 653741124 BFROGBHQQXDAMQ-MTFRMWQMSA-N 318.501 4.881 30 1 DJEF CC1=CCCC(CO)=CCC(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C 2356542497 TXWGNRBCSDBZHF-MSOLQXFVSA-N 302.458 4.603 30 1 DJEF CC[C@H](C)/C=C/[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O 103210484 ZZZFQVVLXDQCSN-DOHVERKWSA-N 306.446 4.775 30 1 DJEF Cc1c(Cl)ccc2nc(CSc3ccccc3C#N)[nH]c12 586964821 LKJHMPLCNQSXIS-UHFFFAOYSA-N 313.813 4.689 30 1 DJEF CC1=CCC[C@](C)(O)C=C[C@]2(C(C)C)O[C@H]2CC(C)=CCC1 2356423935 HDDUIGXNGDDITI-SLFFLAALSA-N 304.474 4.944 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CCC(C)=C[C@H](O)CC(C)=CCO 2356703500 GXWPSHUSPAZKPX-OALUTQOASA-N 306.490 4.785 30 1 DJEF C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C#N 13603703 DVTDUTYENPZLFP-ULWYFIRJSA-N 301.474 4.530 30 1 DJEF COc1ccc(-c2ccc3c(c2)[C@@H]2C[C@@H]3CCN2CCC#N)cc1 103046300 MQGFOMWJWDSZCC-UWJYYQICSA-N 318.420 4.510 30 1 DJEF Oc1c(/C=N\c2cccc3cccnc23)sc2ccccc12 13126588 KMCISLJBVNPREM-JAIQZWGSSA-N 304.374 4.906 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc2nc(C)ccc2c1 587898439 JYSWPBYSWUMKRJ-UHFFFAOYSA-N 321.807 4.799 30 1 DJEF CCCCCCCCCCCC1=C(C(C)=O)C(=O)C[C@H](O)C1 2356333647 VKVUCMHRWKRAJJ-QGZVFWFLSA-N 308.462 4.517 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2O[C@]2(C)CCC(C(C)C)=C[C@H]1O 2356796514 NIQUZWTVISVBBQ-HSALFYBXSA-N 304.474 4.944 30 1 DJEF C/C1=C\[C@H](O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@@H](CC1)C2(C)C 238771070 OQTLYSXEGAWSHV-CXHGBHSPSA-N 302.458 4.602 30 1 DJEF N#Cc1ccc2c(C(=O)c3ccccc3C(F)(F)F)coc2c1 587278332 OVCQUYHXHXGDCU-UHFFFAOYSA-N 315.250 4.554 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(C(F)(F)F)cc1 587913946 POKOLYPMMMAANI-UHFFFAOYSA-N 324.729 4.962 30 1 DJEF CCn1ccc2cc(/C=C3\CCc4ccccc4C3=O)ccc21 1772653154 HQRHFRWVQNQMMN-NBVRZTHBSA-N 301.389 4.874 30 1 DJEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@]1(C)C(C)(C)CCC[C@]21C 2356456610 LGEOTXGZJYVZKN-DOVSJBTNSA-N 316.485 4.826 30 1 DJEF O[C@@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705223 PYUCAQBTSSUIIJ-HBMCJLEFSA-N 302.373 4.527 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(C)c1 587915256 MYHVGPFYCDTEDE-UHFFFAOYSA-N 322.738 4.658 30 1 DJEF CC#CSc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919354 LIDMMNHGDAGIBI-UHFFFAOYSA-N 312.821 4.821 30 1 DJEF CCC=CC[C@@H]1O[C@@H]1C(O)=CCCCCCCCCC(=O)OC 2356306892 KPCIBZZVNONBKG-PKOBYXMFSA-N 324.461 4.846 30 1 DJEF C=C[C@]1(C)O[C@H]1C[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C 238750146 WGURGXZGVSMKKG-YZOVGUKHSA-N 318.457 4.584 30 1 DJEF C=CCc1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12 587084864 VJHDXRWSOUEZAL-UHFFFAOYSA-N 304.180 4.660 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587189222 ZXLMTZIZGXFIHA-MRVPVSSYSA-N 317.179 4.559 30 1 DJEF CCCOc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916564 MVFVHXQKOVONBM-UHFFFAOYSA-N 318.775 4.676 30 1 DJEF C=C(C)C=CCC(C)=CCOc1ccc(C=CC(=O)OC)cc1 2356485834 UROCNXFJCGEDGU-UHFFFAOYSA-N 312.409 4.720 30 1 DJEF CNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1 13526886 QZSRDRNUAKSSNZ-HYARGMPZSA-N 302.377 4.870 30 1 DJEF C=CCc1ccc(OC(C)=O)c(-c2ccc(OC)c(CC=C)c2)c1 42920618 AFIDLYJKMRNHGQ-UHFFFAOYSA-N 322.404 4.745 30 1 DJEF COCc1cccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1 36389321 IGXDTTSYNFPROJ-QGZVFWFLSA-N 310.368 4.502 30 3 DJEF N#Cc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1 72175270 BTSYPIWHADCMSC-UHFFFAOYSA-N 316.408 4.618 30 1 DJEF C=C[C@]1(C)CC[C@@]2(O1)C(C)=C[C@H](O)[C@H]1C(C)(C)CCC[C@@]12C 85697493 KJRUMXUJIIISCC-PRHYDEJPSA-N 304.474 4.634 30 1 DJEF C=C[C@]1(C)O[C@@]1(C)C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C 238787075 OZJJJPUSDBTSNJ-OLGWUGKESA-N 318.501 4.881 30 1 DJEF C=C[C@@](C)(O)CC/C=C(/C)CC/C=C1\CC(=O)O[C@H]1C=C(C)C 238789348 GRQAMCPLRSKENZ-QSCWEROQSA-N 318.457 4.638 30 1 DJEF CC1(C)CCC[C@@H](C#N)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587503902 JDOGVVTWSGFPFR-BTYIYWSLSA-N 323.436 4.619 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ncc(C)o2)cc1 587906326 AEYHNVGLZNSHLN-UHFFFAOYSA-N 323.779 4.712 30 1 DJEF CCCCCCC=CCCCC[C@@H]1C[C@H](C(=O)O)C=C[C@H]1CN 2356322338 SCBPSBITISVKFQ-QRVBRYPASA-N 321.505 4.925 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C=O)CCO 2356522620 NJXUBJUMGUWYCE-CENDIDJXSA-N 306.490 4.763 30 1 DJEF N#Cc1cc(Nc2cccnc2)cc(-c2cccc3[nH]ccc23)c1 34602421 QKCCHJYMPDLWCY-UHFFFAOYSA-N 310.360 4.845 30 1 DJEF C=CC(=C)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C=O)[C@@H]2CC[C@@]1(C)O 141079243 YUCSBHSIJAVAHZ-MFKWGIFDSA-N 304.474 4.681 30 1 DJEF CC1(C)C=C(O)C(=O)[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3 238734431 DBNVXZHLVUBDFB-DGWIIEBVSA-N 300.442 4.816 30 1 DJEF C/C1=C\CC[C@@](C)(O)[C@@H]2C[C@H]2[C@](C)(CC[C@H]2OC2(C)C)CC1 238762498 QKLGKQRGXGCRAI-NIPJHVHWSA-N 306.490 4.858 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO 238768781 YHFVLUQCBLTHLR-DABHTEOTSA-N 306.490 4.763 30 1 DJEF CC1=CC(=O)C[C@]2(C)CC[C@H]([C@@H](C)CC(=O)CC(C)C)C[C@H]12 254077108 KSTIKZQCKBKJKQ-UQOODKLHSA-N 304.474 4.970 30 1 DJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1[C@@H](CC)CCOC 2356485814 UFSBKIDLLGCBLW-VDWQKOAOSA-N 322.489 4.913 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]2CCC(C)=CCC1 2356594792 ZWOSBQCURPXOJS-RLLQIKCJSA-N 304.474 4.826 30 1 DJEF C=C(C)CCCC=C1CC[C@H](C)[C@]1(C)CCC1=CC(=O)O[C@H]1O 2356788494 CDWBQMZCCZQPGH-BEVDRBHNSA-N 318.457 4.677 30 1 DJEF Clc1ccccc1/C=N\N=C1\Nc2cccc3cccc1c23 4481800 GWWLAHNKGIJBJK-JAIQZWGSSA-N 305.768 4.699 30 1 DJEF C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@]21C 64750265 CPALWAGKTOUOPJ-KFMOPURYSA-N 316.485 4.515 30 1 DJEF C=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1csc(C)n1 263614665 QPEJTGSPTXRHOD-IRXDYDNUSA-N 321.486 4.842 30 1 DJEF in-vitro CC[C@H](C1=C(O)O[C@@H]2CCCCCC[C@H]2C1=O)c1ccccc1 299810055 FQRSFLXHOQMVBD-GVDBMIGSSA-N 314.425 4.888 30 1 DJEF CCC=CC=C1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC 2356431125 DBGHMVTUIZIOCE-INIZCTEOSA-N 304.430 4.538 30 1 DJEF CC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1 13439601 CKGYYSCRMPSKOV-UHFFFAOYSA-N 310.372 4.778 30 1 DJEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(Cl)cc1Cl 26015235 TVTJNEYVCDQPPT-INIZCTEOSA-N 305.160 4.866 30 1 DJEF COc1cc(OC)cc(C(=O)/C=C/c2cccc3ccccc23)c1 40818676 OVLKFWQIBQRCKD-ZHACJKMWSA-N 318.372 4.753 30 1 DJEF C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]32C)C1 238777089 SLXCYTNYRZXIDN-KRFUXDQASA-N 304.474 4.515 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cccc(OC(F)F)c1 587915394 PLYMDSALCVPFAR-UHFFFAOYSA-N 322.738 4.544 30 1 DJEF CCCCCCCCSc1cc(C(=O)OC)c(N)s1 1772634528 GXSGKDVFXZLDNE-UHFFFAOYSA-N 301.477 4.570 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356561184 SNMGJTHIWYSOSX-KVPLUYHFSA-N 318.457 4.775 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(=C/CO)CO 13429984 OUSXIKYFTOBMMD-CIHYEOMQSA-N 306.490 4.787 30 1 DJEF O=C1/C(=C\c2ccccc2)c2ccccc2N1/N=C\c1ccccc1 31840346 GZDYWCRQLGLISK-SMCBROAFSA-N 324.383 4.608 30 1 DJEF C=C[C@H](C)CC[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@H]2CC[C@@]1(C)O 2356415257 FYKNLZAMLDTXPG-STNJDDFNSA-N 306.490 4.761 30 1 DJEF C=C1CC[C@H]2/C(=C/c3ccccc3)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 96939123 JXJMRZSVTIURAN-OMYJPKCNSA-N 306.405 4.544 30 1 DJEF Cc1ccc(NC[C@@H]2CCC/C(=C\c3ccccc3)C2=O)cc1 98083093 NBMIKVASAZRYHX-ZSFFSCSXSA-N 305.421 4.860 30 1 DJEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 100642390 XEAHNJDZFGRSPM-HJWRWDBZSA-N 322.191 4.581 30 1 DJEF Cn1c2ccccc2c2ccnc(/C=C/C(=O)c3ccccc3)c21 169353506 HKDXDNXJOZXQBK-VAWYXSNFSA-N 312.372 4.623 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)cc1OC 587898500 LOMKJSPNPIVBRZ-UHFFFAOYSA-N 321.203 4.605 30 1 DJEF C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O 6036462 UFGJFRRXTBBPQS-RGCXKDKSSA-N 322.489 4.647 30 1 DJEF CCC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 26745980 VGXUJXXKBNEKRI-OEUJLIAZSA-N 314.469 4.868 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2onc(Cl)c2c1 587907356 KBOYKRIOCRZPNE-UHFFFAOYSA-N 318.159 4.543 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C=CC(C)(C)O2 587908660 FURBGQXLOJIOBX-UHFFFAOYSA-N 324.807 4.933 30 1 DJEF C[C@H](Oc1ccc2ccccc2c1)c1nc2ccc(C#N)cc2[nH]1 587952160 ZYCMELCOAZALJG-ZDUSSCGKSA-N 313.360 4.728 30 1 DJEF C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1cccs1 26272507 LWHCMXGRFVLOBD-XSFVSMFZSA-N 306.434 4.784 30 1 DJEF C=C1C(c2ccccc2)=C(c2ccc(S(C)(=O)=O)cc2)C1(C)C 26639088 FYNBOGBNIRAUMO-UHFFFAOYSA-N 324.445 4.597 30 1 DJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H](C(C)=O)CC[C@@H]12 26646082 PXXHJWCVGKGOFV-NENBIIDCSA-N 314.469 4.746 30 1 DJEF CCCCCCCC/C=C/C(=O)NCc1ccc(OC)cc1 43491314 LMTIMJXPSLFUCR-ZHACJKMWSA-N 303.446 4.618 30 1 DJEF Clc1ccc(/N=C2\NCc3c([nH]c4ccccc34)S2)cc1 96938434 PGDVMIUYSUFPLY-UHFFFAOYSA-N 313.813 4.704 30 1 DJEF C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 238731877 QISUFAGOBXWFFM-IIEIJDNYSA-N 308.506 4.555 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO 238762903 DOYKMKZYLAAOGH-RBRLXMAOSA-N 320.473 4.569 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(Cl)c1OC 587900855 WIKULSBXPWZMHT-UHFFFAOYSA-N 321.203 4.719 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2ncccc12 587910968 BXQPQTZRCLEVRL-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CC1=CC(=O)CC(C)=CCC(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C 2356451935 WXNGUMYXVIWRMY-QZTJIDSGSA-N 300.442 4.810 30 1 DJEF C=C1CC[C@@H]2[C@@H]3[C@H](CC[C@]2(C)NC=O)[C@H](C)C[C@@H](C=C(C)C)[C@@H]13 2356454361 JGPUUJQGPXIAOU-GMSFPVLESA-N 315.501 4.722 30 1 DJEF C=CCCC=CC[C@@H](O)CC(=CCl)Cc1ccc(O)cc1 2356788131 BXXHFXALCIIBEH-GOSISDBHSA-N 306.833 4.721 30 1 DJEF CCCCCCC[C@@H](OC(=O)c1cnc(Cl)cn1)C(C)C 43366317 OEAMDVTZMRFQTQ-CQSZACIVSA-N 312.841 4.672 30 1 DJEF CCCCCCCNc1nc(SCC)nc2ncccc12 72178392 ZXAAPBXANYBOHD-UHFFFAOYSA-N 304.463 4.519 30 1 DJEF Cc1ccc(N(C)C[C@@H]2CCC/C(=C\c3ccccc3)C2=O)cc1 98085112 GTXALPOIPGBHFM-ZAQQZEBGSA-N 319.448 4.884 30 1 DJEF Oc1ccccc1/C=N/c1ccc(OCc2ccccc2)cc1 103011093 CCZOHCQQAGPMIX-KGENOOAVSA-N 303.361 4.722 30 1 DJEF C=C(C)/C=C/C/C(C)=C/COc1ccc(/C=C/C(=O)OC)cc1 238744116 UROCNXFJCGEDGU-TTZGODJUSA-N 312.409 4.720 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(C)(C)C)nc2[nH]1 587067371 WQSGPRFJUKDXAB-UHFFFAOYSA-N 323.827 4.617 30 1 DJEF C=CCc1cccc2nc([C@@H]3C[C@]3(C)c3ccccc3OC)[nH]c12 587929216 HHRBXQVHKZXUGK-HRAATJIYSA-N 318.420 4.745 30 1 DJEF CC=C(C)C(=O)OCC1=CC(=O)[C@H]([C@@H](C)CCC=C(C)C)CC1 2356712154 RMUSHFWFLYHHNI-WMZOPIPTSA-N 318.457 4.784 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@H]2O[C@]2(C)CCC(C)=CCC1 2356790900 GDSSWAUZMYSHTF-NLWGTHIKSA-N 316.441 4.633 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 40980256 POQLUTMXUBSNEN-UMBUOUCESA-N 320.473 4.808 30 1 DJEF CCCCCCCCCCCCCC[C@@]1(C(=O)N(C)C)CO1 43242135 CFYBGXYYGONFBJ-IBGZPJMESA-N 311.510 4.935 30 1 DJEF C(\CCOc1ccc(Cc2ccccc2)cc1)=N/OC1CCCC1 103283239 DCKXTHMJDCHKOD-PXLXIMEGSA-N 323.436 4.991 30 1 DJEF CC[C@H](C)c1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1 587899383 ACGAXWIIRSFDSG-ZDUSSCGKSA-N 314.812 4.968 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cncc(-c2ccccc2)c1 587908029 KKQXQJARSAZVKY-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF CC=C(C)C(=O)OCC(C)=C1C[C@]2(C)C(=CC1=O)CCC[C@H]2C 2356502121 YAMBIJUCRONCNN-QRWLVFNGSA-N 316.441 4.538 30 1 DJEF CC1=CCCC(CO)=CCC(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 2356542499 TXWGNRBCSDBZHF-ROUUACIJSA-N 302.458 4.603 30 1 DJEF CO[C@@]12CC(=O)C(C)=C1C[C@@]1(C)CC[C@H](C(C)C)[C@@H]1C[C@@H]2C 238741899 ZGZFHKWNKILOSS-UIGPTYSNSA-N 304.474 4.779 30 1 DJEF C=C(C)[C@@H]1C[C@H](O)C(C)=CCCC(C)=CCC[C@]2(C)O[C@@H]2C1 2356442186 REZWVJDBCVAQGX-WCIQWLHISA-N 304.474 4.944 30 1 DJEF Cc1cccc(-c2oc3ccccc3c2C#CCCCCO)c1 15934059 DDWVAUPWJALSHS-UHFFFAOYSA-N 304.389 4.922 30 3 DJEF C/C1=C/CC(=O)/C(C)=C\[C@H]2[C@@H](CC/C(C)=C/C(=O)C1)C2(C)C 238785570 WXNGUMYXVIWRMY-FDMUFSMJSA-N 300.442 4.810 30 1 DJEF N#Cc1cc(F)ccc1-c1nc2c(Cl)cc(Cl)cc2[nH]1 587156898 AVKITSHOOLVVBU-UHFFFAOYSA-N 306.127 4.547 30 1 DJEF CCCn1ncc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908711 HFLRMGPYBUYYOQ-UHFFFAOYSA-N 324.811 4.508 30 1 DJEF O=c1cc([C@H]2CCC[C@H](S)C2)oc2c1ccc1ccccc12 1857611433 BYWNGQBJULHRGW-KBPBESRZSA-N 310.418 4.902 30 1 DJEF O=C1/C(=C/c2ccco2)N(Cc2ccccc2)Cc2ccccc21 4179878 XSGPBJZZIXPASZ-MOSHPQCFSA-N 315.372 4.519 30 1 DJEF CCOc1ccc2sc(/C=N/Cc3cccs3)c(O)c2c1 8717078 MAGCQVWEBWABBG-LICLKQGHSA-N 317.435 4.686 30 1 DJEF Oc1oc(-c2ccccc2)nc1C=Nc1cccc2ccccc12 261129995 KXHHCQOZNPUQAB-UHFFFAOYSA-N 314.344 4.951 30 1 DJEF aggregator FC(F)(F)c1cccc2c(NN=Cc3ccccc3)ccnc12 299810883 SGTYJDCVPXUVRH-UHFFFAOYSA-N 315.298 4.700 30 1 DJEF COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CC#N)cc1 587624818 TWGLBRRMHBSWGS-UHFFFAOYSA-N 310.784 4.871 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2sc(C)nc2c1 587920649 KGHQFTZLPWUIKL-UHFFFAOYSA-N 313.809 4.667 30 1 DJEF C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CC[C@H](C)CC(=O)C1)C2(C)C 141243419 HVUQARQVJLOZSN-RAGBSRIKSA-N 302.458 4.890 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)O1 238783425 MONXCRDSDZQGGT-JZCOGDJRSA-N 306.490 4.715 30 1 DJEF CCCc1[nH]nc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907359 KGAVMYJZVWIROY-UHFFFAOYSA-N 324.811 4.577 30 1 DJEF CCC[C@]12CCC(=O)C=C1c1c(cc(O)c(Cl)c1Cl)C2 27983376 CRQUFZLSJIBVII-MRXNPFEDSA-N 311.208 4.788 30 1 DJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC[C@@H](C)CCO 85994256 ZORMCMFEBIUIRM-SORZXXQLSA-N 308.506 4.555 30 1 DJEF Cc1cccc(Cc2ccc(OCC/C=N/OC(C)C)cc2)c1 103174660 QLEWKHFBRQHELK-CIAFOILYSA-N 311.425 4.766 30 1 DJEF C=C1CC/C=C(\C)C/C=C2\[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 169293017 AOGLMAUPEFEKHF-HTXVOFFUSA-N 300.442 4.810 30 1 DJEF O=C1C(=C2SCCCS2)CC/C1=C\c1ccc(F)cc1 383961 IBWGQKWZPBWBAO-ZRDIBKRKSA-N 306.427 4.654 30 3 DJEF CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H]1O 49872131 LIBNBUULGCFJNR-ROUUACIJSA-N 311.510 4.717 30 1 DJEF in-vivo CC1=CC(=O)[C@]2(C)CC[C@@]3(C)CC(=O)C(C(C)C)=C3[C@@H]2CC1 2356746567 DNAOJSASUJOVEF-PNHOKKKMSA-N 300.442 4.644 30 1 DJEF CC(C)C1=C(Sc2ccccc2)c2ccccc2C(=O)C1=O 36176187 VHVWQYNOEGPBOE-UHFFFAOYSA-N 308.402 4.611 30 1 DJEF in-vivo Cc1ccc(Cl)c(C(=O)c2coc3cc(C#N)ccc23)c1F 587278009 KAOSVZLEPOMDBB-UHFFFAOYSA-N 313.715 4.636 30 1 DJEF C=C1CCC=C(C)CCC2=C(C)CO[C@@H]2C=C(C)CC[C@H]1O 2356654068 VZFJKMILHUWBJL-WOJBJXKFSA-N 302.458 4.866 30 1 DJEF C=CCN(CC=C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1 13557293 VRNFGNXKGCVWKG-IFMALSPDSA-N 303.449 4.807 30 1 DJEF Cc1ccc(C)c(SC2=C(O)OC3(CCCCC3)CC2=O)c1 40540618 ZVSCMBZNGIFQFY-UHFFFAOYSA-N 318.438 4.815 30 1 DJEF C#CCNc1ncc(-c2cccc(Cl)c2)c(-c2ccccc2)n1 1772617510 AAQSTRPLQXKMKS-UHFFFAOYSA-N 319.795 4.509 30 1 DJEF CC1=CCC(=O)C(CO)=C[C@@H]2[C@H](CCC(C)=CCC1)C2(C)C 2356618588 AIJPLLCYKKDRHR-ZWKOTPCHSA-N 302.458 4.603 30 1 DJEF CC(C)c1ccc2c(c1)[C@](C#CC1CC1)(C(F)(F)F)OC(=O)N2 5963424 VNESWMGUGFPNPL-MRXNPFEDSA-N 323.314 4.543 30 1 DJEF Fc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1F 586901552 MWRITBCKXWKOMH-UHFFFAOYSA-N 320.298 4.501 30 1 DJEF CCOc1ccc(/C=N/c2nc(-c3ccccc3)cs2)cc1 1772618348 MQACSOCHTASHGF-XDHOZWIPSA-N 308.406 4.959 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@H]1C[C@]2(C)C(=O)C=CC(C)(C)O 2356439894 HFOYWBKBWBSCMJ-QKLQHJQFSA-N 302.458 4.602 30 1 DJEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@H](C)[C@@H]1O 84712252 KBHLNNQHHPFDSG-VTGIHGMASA-N 310.478 4.920 30 1 DJEF CC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 137361927 CZYVYPVZCGSKTR-XNJBVXAQSA-N 314.469 4.724 30 1 DJEF CC(C)=CCC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21 40934295 TVFOQOGYYBMWNB-RABCQHRBSA-N 306.490 4.858 30 1 DJEF C/C1=C\C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@@]2(C)O[C@@H]2CC1 169519399 UOOSOJLICIHJEA-KMOKFDNISA-N 302.458 4.842 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cnccc1-c1ccccc1 587910209 OUJWRFPXVSZEEG-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356396817 WZOZVXFTOYPKBM-HNAWSFBYSA-N 320.473 4.567 30 1 DJEF COc1ccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2CCC#N)cc1 103046302 MQGFOMWJWDSZCC-DYESRHJHSA-N 318.420 4.510 30 3 DJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356564695 YGILXMANNHJYJZ-IZBJGVDFSA-N 320.473 4.569 30 1 DJEF CC1=CCC[C@](C)(O)[C@@H]2C[C@@H]2[C@](C)(CC[C@H]2OC2(C)C)CC1 2356665008 QKLGKQRGXGCRAI-NIMBFUQJSA-N 306.490 4.858 30 1 DJEF C=C1CC[C@H](N(O)c2cc(C)on2)C(=C)CC[C@H]2[C@@H]1CC2(C)C 253920742 QFLDPEWEKOWQKZ-IKGGRYGDSA-N 316.445 4.896 30 3 DJEF C=C(C)/C=C\Cc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 14690928 DRAMPMNRCNQDOE-SREVYHEPSA-N 310.393 4.517 30 1 DJEF endogenous,in-man Cc1ccc(C(=O)Oc2ccc(/C=C3\CCCCC3=O)cc2)cc1 27324563 OBMWFZJKXDUOTA-NBVRZTHBSA-N 320.388 4.741 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)C(=O)CC[C@]32C)C1 257520753 QFWORCWEUCFUNT-DGWIIEBVSA-N 304.474 4.515 30 1 DJEF biogenic,in-vitro Cc1cc(Cl)cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587190414 IOMQTGSOUCNFPP-NSHDSACASA-N 311.772 4.536 30 1 DJEF CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]2CC[C@@]2(C)O[C@H]2CC1 2356418799 WROMWYGCIZUROQ-JBKQDOAHSA-N 306.490 4.714 30 1 DJEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]21C 2356682521 XEKBJRSLNPZRAN-ONUIULTDSA-N 312.453 4.556 30 1 DJEF CCCCCCCCCN[C@H]1CCc2ccc(OC)cc2C1 42963352 LTPSYXHQJHKVBQ-IBGZPJMESA-N 303.490 4.893 30 1 DJEF CC[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253838927 FCLHZVTXXAVKHH-QRCAYKCCSA-N 314.469 4.724 30 1 DJEF CC=C1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356428993 FZLHJBYSYBKMAV-SIWYYYFKSA-N 316.485 4.515 30 1 DJEF CCCCCCCCSC(=O)Cc1ccc(O)c(OC)c1 38157246 SEGCMDAEDQCMLC-UHFFFAOYSA-N 310.459 4.564 30 1 DJEF CC(C)c1cc(C(C)C)c(C(=O)/C=C(\O)C(=O)O)c(C(C)C)c1 1857629379 XDEGQYHLIHAFBL-MFOYZWKCSA-N 318.413 4.766 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2C(=CC=CC(C)C)C(=O)OC[C@H]12 2356312749 JIMPLIPTKQIYKW-IEBWSBKVSA-N 300.442 4.991 30 1 DJEF CC(C)=CCOc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 2356390803 DGUGLZYULGVSIZ-UHFFFAOYSA-N 308.377 4.633 30 1 DJEF C=C[C@H](C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 2356415255 FYKNLZAMLDTXPG-HRYJEPKJSA-N 306.490 4.761 30 1 DJEF CC1=C(CC[C@H](C)CCO)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O 2356516716 HIGKUUCVPCKYSX-ADLFWFRXSA-N 306.490 4.907 30 1 DJEF Cc1coc2c1C(=O)C(=O)C1=C2[C@]2(C)CCCC(C)(C)[C@@H]2CC1 2356604583 AGNCAZXZPUDAFT-RNODOKPDSA-N 312.409 4.733 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)C=C/C1=N\c1ccccc1 5811928 AJKVSLUKBHCQIS-YTYABHDHSA-N 321.420 4.623 30 1 DJEF CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)O 13142974 RNWHJFUXZQBBLK-QOZBGNNQSA-N 320.473 4.855 30 1 DJEF C=C[C@@]1(C)C[C@H](O)[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 238741827 AMGQEODMUQXGFV-WKSOIMLMSA-N 306.490 4.714 30 1 DJEF CCCC1=C(O)C(=O)C2=C(CC[C@@H]3[C@H](C)[C@H](C)CC[C@]23C)C1=O 504709076 ZIONNYKQNXGAGY-UVHYSYGYSA-N 316.441 4.529 30 1 DJEF biogenic C#CCOc1ccc(-c2nc3cc(C(C)(C)C)ccc3[nH]2)cc1 587563507 IIVOGWOCCUEZJY-UHFFFAOYSA-N 304.393 4.539 30 1 DJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc(F)c12 587633870 MIGOFEGVWNPMRY-UHFFFAOYSA-N 304.246 4.864 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC=C(C)CC=O 2356518255 KXZLPQLBTFTJIC-LCLWPZTBSA-N 318.457 4.775 30 1 DJEF C=C(C)C=C[C@]12C[C@H](C)[C@@H]3CC[C@](C)(NC=O)[C@H](CC[C@@H]1C)[C@@H]32 2356734950 LRROLTVIMJUAAP-WYLBFHJUSA-N 315.501 4.722 30 1 DJEF C=CC(C)(C)[C@]12CCN(C)[C@H]1N(CC=C(C)C)c1ccccc12 2356788520 CEIMOFSBIPXHIA-FPOVZHCZSA-N 310.485 4.584 30 1 DJEF C=C1C=C(C)C[C@H](O)C=C(C)CC[C@@H]2[C@@H](C=C(C)C1=O)C2(C)C 2356852941 QUXHNFGUASUOOL-GUDVDZBRSA-N 314.469 4.768 30 1 DJEF O=C1C(c2ccccc2)=C(c2ccccc2)C(=O)C1c1ccccc1 28759446 NTPDJWFXXHXERP-UHFFFAOYSA-N 324.379 4.533 30 1 DJEF CCCCCCCCCNC1=C(C)C(=O)c2ccccc2C1=O 102151616 BOIYGDVNBRJRNW-UHFFFAOYSA-N 313.441 4.680 30 1 DJEF C=C[C@@](C)(O)CC[C@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 238774346 KARUSPOBGJZEMI-SBUWESJJSA-N 304.474 4.681 30 1 DJEF N#Cc1ccc(-c2csc(-c3ccnc4ccccc34)n2)cc1 587921710 UCKUGEZCTRTWDQ-UHFFFAOYSA-N 313.385 4.897 30 1 DJEF N#Cc1cccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c12 587955425 JSFWNUBXTCGNQD-IBGZPJMESA-N 323.399 4.809 30 1 DJEF C=C(CC(=O)O)C(=O)CC1=C(C)CC[C@H]2C(C)(C)CCC[C@]12C 14619714 MQAVQJCOJUUCSP-FXAWDEMLSA-N 318.457 4.919 30 1 DJEF biogenic CCCC[C@]12CCC(=O)C(CCC)=C1c1ccc3n[nH]nc3c1C2 34041925 RPMFNPWXABMWLK-HXUWFJFHSA-N 323.440 4.607 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(C)=O)c1 587901940 ASMNLVZMFNBGRB-UHFFFAOYSA-N 319.187 4.604 30 1 DJEF N#Cc1ccc(-c2csc(-c3ccc(Cl)cc3N)n2)cc1 587921699 SOGVFOGFIRLNBD-UHFFFAOYSA-N 311.797 4.584 30 1 DJEF Cc1ccccc1C(C)(C)c1nc2cc(C#N)cc(Cl)c2[n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c1cccc2[nH]cc(CCN)c12 205523003 GZRAWIFLYPHBNC-UHFFFAOYSA-N 302.462 4.799 30 1 DJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Oc1ccccc1Cl 299819663 BBJCCZDUUXFRKO-CYBMUJFWSA-N 314.768 4.635 30 1 DJEF CCC(CC)[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587508531 WELRMMPFISSEDG-FQEVSTJZSA-N 311.425 4.619 30 1 DJEF CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C(=O)C[C@@]3(C)O)[C@H](C)CC[C@H]12 2356419331 NXIQEZUWFNXIFV-QXUJUKQOSA-N 304.474 4.515 30 1 DJEF C=C1CC[C@@H]2[C@H]3[C@@H]1[C@@H](C=C(C)C)C[C@@H](C)[C@H]3CC[C@]2(C)NC=O 2356454362 JGPUUJQGPXIAOU-KCTPXNJMSA-N 315.501 4.722 30 1 DJEF C[C@@H]1CC[N+]2(CC(=O)c3ccc(-c4ccccc4)cc3)CCC[C@@H]12 31456801 HPSMALBEXVPPIR-XGASYVDGSA-N 320.456 4.555 30 1 DJEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)N 84707076 QRSFXKZOMVHRND-ROUUACIJSA-N 315.542 4.537 30 1 DJEF C/C1=C/C(=O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 169364138 NADZCBHRMMBZFH-NTZIMMKZSA-N 304.474 4.992 30 1 DJEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCOCC)cc1O 653831373 GYSOMHVHWFXMDZ-DLBZAZTESA-N 316.441 4.693 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC=C(C)CC=O 2356518256 KXZLPQLBTFTJIC-PIKOESSRSA-N 318.457 4.775 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(Cl)c2[nH]1 587067117 OGPFAADTVYZYPU-UHFFFAOYSA-N 301.176 4.578 30 1 DJEF Cc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1Cl 587067341 VJJFSXMHCUGMQB-UHFFFAOYSA-N 315.203 4.886 30 1 DJEF CC(C)[C@]1(O)C=C2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 13303106 SWTZTWQASUSBIY-SMMRIJLZSA-N 304.474 4.515 30 1 DJEF biogenic,in-vitro C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 257443813 IGGYEFVJKTZVIB-MVBLQPKNSA-N 304.474 4.970 30 1 DJEF endogenous,in-man CC(C)=CCOc1ccc(/C=C2\Oc3ccccc3C2=O)cc1 299827503 KGKJVBLLZBKWHF-UYRXBGFRSA-N 306.361 4.648 30 1 DJEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cccc(F)c12 587634025 PSYPHMACRYKPJY-UHFFFAOYSA-N 320.245 4.744 30 1 DJEF CCCCc1ccc(/C=C2\Oc3cc(F)cc(F)c3C2=O)cc1 72106620 AUCGPUPGQXJCTN-MFOYZWKCSA-N 314.331 4.924 30 1 DJEF Cc1cc(C)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902405 YYVIZFGRPQXOQG-UHFFFAOYSA-N 312.372 4.840 30 1 DJEF CC[C@H](Oc1ccccc1Cl)c1nc2cccc(C#N)c2[nH]1 587062424 SKPLNQGNLJMDRI-AWEZNQCLSA-N 311.772 4.618 30 1 DJEF CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916265 HPYWIAIVXGOJSU-UHFFFAOYSA-N 318.775 4.676 30 1 DJEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1 2356395449 RLPIFBXKICKCIX-SOHDHNSJSA-N 302.458 4.890 30 1 DJEF CC(=CC(=O)O)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CCC[C@]12C 2356625433 MSLXIYYWGHOJNU-FXAWDEMLSA-N 318.457 4.919 30 1 DJEF CC(C)c1ccc2c(c1)[C@@H](O)C[C@H]1[C@@](C)(C=O)CCC[C@]21C 14410637 XQQXJHFHNIHWNU-VNTMZGSJSA-N 300.442 4.510 30 1 DJEF C=C[C@@](C)(O)CC[C@]1(O)[C@@H](C)CC[C@@H]2C(C)(C)CCC[C@]21C 238734998 QNIUYBRZAVVKNV-MSJBJCGKSA-N 308.506 4.697 30 1 DJEF CCCCCCCCC[C@@H]1C/C(=N\O)c2c(O)cc(O)cc2O1 299840804 WGZOPMBOMFFAKG-CVALACBASA-N 321.417 4.568 30 1 DJEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2ccc(F)c(Cl)c12 587629427 PSXLPGKFPMIHRW-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF C=C(C)[C@@H]1C[C@@H]2O[C@@]2(C)CCC=C(C)CCC=C(C)C[C@@H]1O 2356653239 HKKRCLYBYAFSQW-MUGJNUQGSA-N 304.474 4.944 30 1 DJEF C=CCN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1 13740499 VFSVIIBTNXPBPQ-UHFFFAOYSA-N 313.444 4.950 30 1 DJEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 85910968 MKABKMLRRKPPCP-VBSBHUPXSA-N 316.441 4.529 30 1 DJEF in-man N#Cc1c(-c2cc(F)ccc2F)[nH]c2ccc(F)c(Cl)c12 587629391 NPFCNVPTLMSHMI-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF CC[C@H](C)Oc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587907886 RPZROCJTTFMVNT-AWEZNQCLSA-N 314.812 4.926 30 1 DJEF C=C[C@@](C)(/C=C/c1ccc(O)cc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c1ccoc1 49113152 LJMLSMTXEATQKA-PKRADWSKSA-N 314.425 4.697 30 1 DJEF C=C(C)CN(CC)c1cc(Oc2cccc3ccccc23)ncn1 82067782 OZVNUKAXNLRCCX-UHFFFAOYSA-N 319.408 4.825 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 169640498 YGILXMANNHJYJZ-HFHLTBSCSA-N 320.473 4.569 30 1 DJEF biogenic,in-vitro CC(C)(C)c1cccc(C(=O)c2coc3cc(C#N)ccc23)c1 587279454 UZKRLDKATAAYDJ-UHFFFAOYSA-N 303.361 4.833 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]12C 2356499228 YONIQALMYRGWBD-FFGOWVMKSA-N 320.473 4.711 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(C)C[C@H]1O 2356675596 BPCYMUXHHKFEGG-HLIPFELVSA-N 302.458 4.746 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C)c1Cl 587899739 IGNOUVCOWSKUOJ-UHFFFAOYSA-N 316.187 4.582 30 1 DJEF CCCCC[C@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 102185379 XVEUTSYMDSLSBX-FOSBLDSVSA-N 316.441 4.536 30 1 DJEF C=CCc1cccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c12 587152230 YDVKRKSPTDNMPG-LLVKDONJSA-N 314.335 4.710 30 1 DJEF C=Cc1c(C)c(O)cc2c1CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O 14508595 HTOAHNGZMIHCSH-JXFKEZNVSA-N 314.425 4.605 30 1 DJEF biogenic COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CC#N)cc1 587630538 KIPAIYGUKUNPBS-UHFFFAOYSA-N 314.747 4.702 30 1 DJEF COc1cc2c(cc1C)C(=O)C[C@]1(C)C(C)(C)CCC[C@@]13O[C@H]23 2356329435 FANICUPPJYTAOW-RLLQIKCJSA-N 314.425 4.617 30 1 DJEF C[C@@H](C/C=C/C#CC(C)(C)CN)Cc1cccc2ccccc12 29482005 ZHNJJHMQKLQWOP-WRFKIARRSA-N 305.465 4.953 30 1 DJEF CC(C)(C)c1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)cc1 587638343 OGYATHXHJFQJCM-UHFFFAOYSA-N 318.376 4.702 30 1 DJEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C 2356682522 XEKBJRSLNPZRAN-QSUVIHHLSA-N 312.453 4.556 30 1 DJEF C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@]1(C)CC(=O)c1ccoc1 2356854238 RMZUOIQVOIREPM-IDBQTPICSA-N 316.441 4.862 30 1 DJEF CN(C/C=C/C#CC(C)(C)C)Cc1ccc(C#N)c2ccccc12 26666529 TUJXFWWIRCFHOS-WEVVVXLNSA-N 316.448 4.749 30 1 DJEF COc1ccc(/C=N/c2cc(C(C)C)c(O)cc2C)cc1OC 95594770 DXECLMARBFQESQ-RGVLZGJSSA-N 313.397 4.592 30 1 DJEF CC[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253634567 FCLHZVTXXAVKHH-WGZDUVDGSA-N 314.469 4.724 30 1 DJEF C=CCc1cccc2nc([C@H]3C[C@@]3(C)c3ccccc3OC)[nH]c12 587929229 HHRBXQVHKZXUGK-IERDGZPVSA-N 318.420 4.745 30 1 DJEF CC(C)Cc1csc(/N=C(O)/C=C\c2ccco2)c1C(=O)O 16696202 MNGXZCCWMLFRQT-WAYWQWQTSA-N 319.382 4.539 30 1 DJEF CCCCCCCCCCCCC/C=C1\C(=O)O[C@H](C)[C@H]1O 85966535 KBHLNNQHHPFDSG-SODZWGKZSA-N 310.478 4.920 30 1 DJEF C=C(C)Cc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991169 LATDHCKDEWQWKT-UHFFFAOYSA-N 315.372 4.579 30 1 DJEF FC(F)(F)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1 587089365 BWLXJGZYZPJEDA-QMMMGPOBSA-N 320.595 4.505 30 1 DJEF C=CCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356431173 FICUIEIDWLSYEV-AEFFLSMTSA-N 308.462 4.696 30 1 DJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]21C 2356454539 OZJJJPUSDBTSNJ-OWQNAKTJSA-N 318.501 4.881 30 1 DJEF CCCC[C@]12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)cc1C2 34053022 ZMSBWTFEDUQTFL-QGZVFWFLSA-N 324.342 4.804 30 1 DJEF COc1ccc2[nH]cc(-c3nc4ccc(C)cc4cc3C#N)c2c1 73294880 WLDXCGJIOYLUHH-UHFFFAOYSA-N 313.360 4.572 30 1 DJEF C=C1[C@H]2C[C@@H]3CCC[C@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@H]2OC 2356768235 LHAUUSNCPOYKMQ-XWZZJKMASA-N 324.464 4.586 30 1 DJEF C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=C)C(=O)C(O)=C[C@@H]32)C1 14451003 DGDGISHVMVMEBQ-IHXHSXLNSA-N 300.442 4.982 30 1 DJEF biogenic,in-vitro CCCCCCCCCCCCCC/C=C\OC[C@@H](O)CO 85809320 CBTIUALKZHXQNM-BDEQVGPYSA-N 314.510 4.961 30 1 DJEF Cc1ccc(NCCc2nc(-c3ccc(C#N)cc3)cs2)cc1 587921547 DFLOSNWLSWZCLR-UHFFFAOYSA-N 319.433 4.645 30 1 DJEF C=C1C(=O)O[C@@H]2C=C(C)CCC(=O)[C@H](C)CCC=C(C)CC[C@H]12 2356787215 BHQRDLMRXJMPSX-SZVBFZGTSA-N 316.441 4.536 30 1 DJEF CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=C[C@@H]2c1ccco1 100841192 OQONURQOIOFVTQ-OAHLLOKOSA-N 319.404 4.651 30 1 DJEF CCCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324018 MYFWWIUOJXAHKL-UHFFFAOYSA-N 314.392 4.724 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C)N=O)c(F)c1 587916950 ZIFVMHIOUFIIGF-LLVKDONJSA-N 317.747 4.715 30 1 DJEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@@]34O[C@@]23CCC(=C)C4(C)C)C1 2356474374 OXMXRSUILKJLIR-AMQGKWNKSA-N 316.485 4.634 30 1 DJEF CC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356500791 BRQTUFLANBMESD-XFQXTVEOSA-N 318.457 4.775 30 1 DJEF C=C[C@H](C)CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 2356626651 FVBOLUMQRUOJNP-STBDEUKGSA-N 308.506 4.553 30 1 DJEF C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CC=C(C)CC[C@H]1O 2356648889 SCIOHPYCUREPGL-SOAMZJECSA-N 306.490 4.617 30 1 DJEF Cc1ccc(/C(S)=N/C[C@@]2(C)C[C@@H](O)CC(C)(C)C2)c(C)c1 27082215 QHRMEFPNGJEWJV-KXBFYZLASA-N 319.514 4.557 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(cnn2C(C)C)c1 587908650 FENDHBYHSQQQKI-UHFFFAOYSA-N 324.811 4.679 30 1 DJEF CC1=CC(=O)C=C(C)CC[C@H](C(C)C)C=C[C@@](C)(O)CCC1 2356687155 GLEHKAYEDDWOBW-ICSRJNTNSA-N 304.474 4.992 30 1 DJEF C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CC/C(CO)=C/CC1 199852473 JLLBBBITYJIESU-OPFQSLALSA-N 304.474 4.946 30 1 DJEF C/C1=C/C(=O)[C@]2(C)CC[C@](O)(C(C)C)[C@H]2CC/C(C)=C\CC1 14449207 ZWOSBQCURPXOJS-RTOBABGHSA-N 304.474 4.826 30 1 DJEF CC#CC#C[C@H](c1ccccc1)[C@@H](C#CC#CC)c1ccccc1 85648423 DAMYRCZOUCCVGS-PSWAGMNNSA-N 306.408 4.607 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C)ccnc2c1 587908045 ZWIPDXRYQCNMDU-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O 44386362 YXWACNOEJIDFIN-QFUCXCTJSA-N 312.453 4.810 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/CO)CC/C=C(\C)CC[C@H]12 230815839 JLKSHNNVSIGPPD-AUOUMWCZSA-N 302.458 4.747 30 1 DJEF N#Cc1ccc2c(C(=O)c3ccc(Cl)cc3Cl)coc2c1 587278921 WZGWSNVBIVUFNK-UHFFFAOYSA-N 316.143 4.842 30 1 DJEF CC1=CC(=O)CC(C)=CCC[C@@](C)(O)C=C[C@@H](C(C)C)CC1 2356550362 MZJKPKNXRRHNST-AZUAARDMSA-N 304.474 4.992 30 1 DJEF C=C[C@@](C)(O)C=CC=C(C)[C@@H](CC=C(C)C)C(=O)OC(C)=CC 2356573168 BSTMIPZTLFNOOS-UYAOXDASSA-N 318.457 4.865 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@]1(C)[C@H]23 2356670712 ZOWGCPFSPASCRH-HDHSKVTNSA-N 300.442 4.823 30 1 DJEF C=C1C2=CC[C@H](C)[C@@]1(C)CCC(C)=CCC[C@@]1(C)O[C@H]1C2=O 2356791380 GPKKQOCGOSXOTO-VVHHDAOASA-N 300.442 4.762 30 1 DJEF N#Cc1ccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2c1 587027055 NPTFYZLAZZVUKB-UHFFFAOYSA-N 301.374 4.830 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(SC)cc1C 587919165 ICPJWXLWKOBHHV-UHFFFAOYSA-N 302.826 4.779 30 1 DJEF C=C[C@H](C)CC[C@@]1(O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356415458 LYXZAXWHUMPCJF-FLFBIERCSA-N 308.506 4.697 30 1 DJEF C=C1CCC=C(C)CC=C2[C@H](C(C)C)C(=O)C[C@]2(C)CC1=O 2356559211 AOGLMAUPEFEKHF-PMACEKPBSA-N 300.442 4.810 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1 36382222 QNNVGDXQEZDQTR-IHHMQQGQSA-N 304.389 4.782 30 3 DJEF Cc1[nH]c2ccc(N=[N+]=[N-])cc2c1/C=C/C(=O)c1ccncc1 84653055 OLHVJNRMYAZIOM-HWKANZROSA-N 303.325 4.709 30 1 DJEF C=C[C@@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1O 1857745327 MIZHVKCAJCIZAG-ZWDFGCBGSA-N 306.490 4.714 30 1 DJEF CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2=O 14442138 UGVKKBAXTAYMOC-XUVXKRRUSA-N 300.442 4.644 30 1 DJEF COc1ccc(C(=O)C2=C(c3ccc(OC)cc3)CCC2)cc1 28525669 NRGHXVDQTICNAF-UHFFFAOYSA-N 308.377 4.524 30 1 DJEF C=CC(=O)OCC[N+](C)(C)CCCCCCCCCCCC 43024550 WIMCRYQUAYQOAP-UHFFFAOYSA-N 312.518 4.713 30 1 DJEF C=CCCCCCCCCc1nc2cc([N+](=O)[O-])ccc2[nH]1 45497705 DPEZJOBRFUGLAZ-UHFFFAOYSA-N 301.390 4.930 30 1 DJEF C[C@H]1CCC/C(=N/Nc2nc(-c3ccc(C#N)cc3)cs2)C1 64479841 PHRXHZRDJNSXDF-BMOWLENRSA-N 310.426 4.660 30 1 DJEF COc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O2 66252626 MAOKMUHTGUEBJS-WQRHYEAKSA-N 308.377 4.609 30 1 DJEF CN(C[C@H]1CCC/C(=C\c2ccccc2)C1=O)c1ccccc1 98085111 COUJMUBPPKBRFQ-LRXXLLMYSA-N 305.421 4.576 30 1 DJEF N#Cc1ccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2c1 587055741 XGDZBGDZXFVFTF-FNORWQNLSA-N 314.175 4.912 30 1 DJEF CCC[C@@H](C)[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502260 FJYYXBRPFSCUKR-JLTOFOAXSA-N 311.425 4.619 30 1 DJEF CCO[C@@H](C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905636 CNRCPGPUIQTWED-AWEZNQCLSA-N 314.812 4.846 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2c(C)ccnc12 587911903 WXHWKZSRVLKLMM-UHFFFAOYSA-N 321.807 4.913 30 1 DJEF CC[C@@H]1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356774353 WAZCMUUVLNIUQT-LRXQYKGQSA-N 314.469 4.724 30 1 DJEF N#Cc1ccc2[nH]c(Nc3ccc(-c4ccccc4)cc3)nc2c1 84688692 PIAVBWNWDQQHHF-UHFFFAOYSA-N 310.360 4.845 30 1 DJEF COc1cccc(/C(=N/c2ccccc2)Nc2ccccc2)c1 96915007 XLFNUJUKNHEFSS-UHFFFAOYSA-N 302.377 4.886 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3CC[C@@]2(C)O1 238737867 POQLUTMXUBSNEN-PDURBABISA-N 320.473 4.808 30 1 DJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccc4c(c3)OCO4)c(C#N)c2c1 587643982 ZYGLMYJKHWINNF-GFCCVEGCSA-N 318.376 4.949 30 1 DJEF C=CCc1cccc2nc([C@H]3C[C@]3(C)c3ccccc3OC)[nH]c12 587929230 HHRBXQVHKZXUGK-IIBYNOLFSA-N 318.420 4.745 30 1 DJEF C=C1C(=O)O[C@@H]2C=C(C)CCC(=O)[C@@H](C)CCC=C(C)CC[C@H]12 2356787214 BHQRDLMRXJMPSX-KVSKMBFKSA-N 316.441 4.536 30 1 DJEF COc1cccc(OC)c1/C=C/C(=O)c1ccc2ccccc2c1 82154717 SXDOUCKPDDQBCY-OUKQBFOZSA-N 318.372 4.753 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(SC)cc1 587919771 WALCWDHADLEIRL-UHFFFAOYSA-N 302.826 4.665 30 1 DJEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccccc3)cc2)SC1=O 13553942 JXZLJTSEMXGMGW-IBGZPJMESA-N 310.418 4.760 30 1 DJEF C=C[C@@]1(C)C[C@@H](O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 15168613 AMGQEODMUQXGFV-FCZHJMSUSA-N 306.490 4.714 30 1 DJEF CCCN(CCc1cccs1)[C@H]1CCC2=C(CCCC2=O)C1 27657127 HATYPGSJSOTUCL-INIZCTEOSA-N 317.498 4.605 30 1 DJEF C=CCOc1ccc(Oc2ccccc2)cc1Br 29328449 MIEQWDZKGFHBET-UHFFFAOYSA-N 305.171 4.806 30 1 DJEF Cc1ccc(-c2csc(N/N=C3\CCc4ccccc43)n2)cc1 84758158 FOZNRBCHJPFOPY-HEHNFIMWSA-N 319.433 4.881 30 1 DJEF O=C[C@@H](CCCCCCC/C=C/CCC(=O)O)[C@@H]1C=CCC1 85489302 OFGSXASZSOQTLN-JORFTBQQSA-N 306.446 4.919 30 1 DJEF biogenic,in-vitro C=C[C@@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 96932716 KARUSPOBGJZEMI-KATXQCMRSA-N 304.474 4.681 30 1 DJEF CCCCCCC[C@@H](C/C=C/CCC(=O)NCC(C)C)OC 98083482 NUYWXRJQVHFSSS-CKDFRHGISA-N 311.510 4.861 30 1 DJEF C=C(C)[C@@H]1C/C=C(\CO)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1 169318468 IARQGWSRSWYGLX-TWQPOYEYSA-N 304.474 4.946 30 1 DJEF CCCCCCCCCCCC[C@@]1(C)OC(CCO)=CC1=O 2356721988 VIFYCMDARLREII-LJQANCHMSA-N 310.478 4.922 30 1 DJEF Cc1nc(C#Cc2ccc(-c3ccccc3Cl)nc2)cs1 115641899 HSXURGWDFMNLDV-UHFFFAOYSA-N 310.809 4.567 30 1 DJEF C=C(CC(=O)O)C(=O)C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C 473125482 PWXUPSXCSMQJEY-RIFZZMRRSA-N 318.457 4.775 30 1 DJEF O=C(C1=CN(Cc2ccc(Cl)cc2)[CH]C=C1)c1ccccc1 2356865167 VCIXCXFZOYYGEX-UHFFFAOYSA-N 308.788 4.640 30 1 DJEF C/C(=N\O)c1ccc(Nc2c3ccccc3nc3occc23)cc1 5597179 BVRYLKZGGGMMGM-WSDLNYQXSA-N 317.348 4.923 30 1 DJEF Oc1ccc(C(=Nc2ccc(Cl)cc2)c2ccc(O)cc2)cc1 169310724 FPLZUJMAYPXWGT-UHFFFAOYSA-N 323.779 4.920 30 1 DJEF C/C1=C\[C@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]2CC[C@]2(C)O[C@H]2CC1 238746348 WROMWYGCIZUROQ-RZRYIBFRSA-N 306.490 4.714 30 1 DJEF CCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905435 UQTOFDLKCYXYAF-UHFFFAOYSA-N 300.785 4.537 30 1 DJEF Cc1cccc2nc(N/N=C\c3ccc(Cl)cc3)sc12 1857652734 LZNURLQFNLYNHV-MFOYZWKCSA-N 301.802 4.704 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@H]1C=C[C@@H]1CC=CCCCC(=O)O1 2356461108 VZWNYWSEUACDLE-FHWLQOOXSA-N 316.441 4.655 30 1 DJEF CC1(C)CCC[C@@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O 13430630 BEQLAZCYIMTZCU-CTNGQTDRSA-N 308.421 4.652 30 1 DJEF biogenic O[C@H](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705227 PYUCAQBTSSUIIJ-NJDAHSKKSA-N 302.373 4.527 30 1 DJEF O=[S@@](c1ccccc1)[C@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705236 WMQZXFFCVVWIGR-VIZSFHNOSA-N 320.413 4.559 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CC(=O)CC(C)(C)[C@@H]3CC[C@@]2(C)O1 238771897 VYNOMUZYZAXYKN-CZKCSJLSSA-N 304.474 4.922 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)(C)C#N)c1 587904694 UQGZIYRMXHYFCN-UHFFFAOYSA-N 309.796 4.550 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C=O)ccc2c1 587908126 ULICERVCROZWQX-UHFFFAOYSA-N 320.775 4.714 30 1 DJEF Cc1ccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)cc1 61921060 SIMUCNZZDZIHQQ-UHFFFAOYSA-N 304.389 4.614 30 3 DJEF O=C1/C(=C/c2ccccc2)CCCCC[C@@H]1CN1CCCCC1 42887815 MEIJXJCXFKLINN-BQUCVHFLSA-N 311.469 4.705 30 1 DJEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)C(=O)CC[C@]21C 85992643 UKHWGTGHKJNXAC-SMOSDQRPSA-N 304.474 4.681 30 1 DJEF C=C1[C@@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 238778112 VYSLDLDEJQJGDG-ATCHWDNASA-N 308.506 4.555 30 1 DJEF C=C[C@](C)(O)CCC=C(C)CCC=C(C)COC(=O)C(C)=CC 2356406404 VSBANESZVWEDJZ-FQEVSTJZSA-N 320.473 4.886 30 1 DJEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CCO)CC[C@@H]12 2356498368 UQTWKHIKMJNREL-NWSAAYAGSA-N 316.485 4.517 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CCC1=CC(=O)N(C[C@@H](C)CC)C1 2356806485 VTWPVFGUHDPAME-MAUKXSAKSA-N 303.490 4.964 30 1 DJEF Cc1ccc2c(c1CCCC(C)C)C(=O)C(O)=C(C(C)C)C2=O 14690914 FJUJHRUTILKDQH-UHFFFAOYSA-N 314.425 4.821 30 1 DJEF biogenic CC(C)n1cc(C#N)c2cc(-c3ccc(C(=O)O)s3)ccc21 68266918 OTMIYGLCTJPYGJ-UHFFFAOYSA-N 310.378 4.521 30 1 DJEF CC1=C[C@H]2OC(=O)C(C)=C2CC[C@H]2O[C@]2(C)CCC(C)=CCC1 1857627021 GDSSWAUZMYSHTF-QWFCFKBJSA-N 316.441 4.633 30 1 DJEF C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1 28564958 SQVVDENKWLPOFQ-UHFFFAOYSA-N 317.473 4.661 30 1 DJEF CC1=C2CC[C@@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)[C@H]2CCC1=O 86048928 QDQZGMMYQOVBSE-LYMQGIMYSA-N 306.446 4.609 30 1 DJEF N#Cc1ccc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587955509 LMUMLYMINCMSMC-IBGZPJMESA-N 323.399 4.809 30 1 DJEF N#Cc1cc2nc(/C=C\c3cccc4ccccc34)[nH]c2cc1C#N 587968739 OZIHFNPIQUBSNL-HJWRWDBZSA-N 320.355 4.630 30 1 DJEF O=C(/C(=C\c1ccccc1)c1ccccc1)c1ccc(O)cc1 4963789 SNBSWPKLMLOCNI-HKWRFOASSA-N 300.357 4.816 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@@]2(C)O1 15168666 MONXCRDSDZQGGT-QONVVCGCSA-N 306.490 4.715 30 1 DJEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1C 587915364 MMTDUVOBBZJVDY-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF C[C@H](CC[C@@H]1C(=NO)CC[C@@H]2C(C)(C)CCC[C@]12C)CC(=O)O 2356479782 DHAJYQBEQORBKS-NPNMTCQASA-N 323.477 4.950 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)C=C/C1=N\c1ccccc1 31819337 AJKVSLUKBHCQIS-SVSRWMRASA-N 321.420 4.623 30 1 DJEF COc1ccc(Oc2cc(Oc3cccnc3)ccc2C#N)cc1 73297855 ODYGBGVXNFTIMF-UHFFFAOYSA-N 318.332 4.546 30 1 DJEF C/C1=C\C=C(/C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C/CC1 169367710 NPSBLVCLWPSNIZ-LZPASNTOSA-N 304.474 4.944 30 1 DJEF CC[C@H](C)Oc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905059 JQUGQEGGZYXDAE-AWEZNQCLSA-N 314.812 4.926 30 1 DJEF C=C1OC(=O)C(C(=O)CCCCC=CCCCCCCC)=C1O 2356574957 VDAHJHIDSRKZME-UHFFFAOYSA-N 320.429 4.915 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC[C@](C)(O)C=CCC(C)=CCO 2356700326 IFYHZMXZXXZREG-AZUAARDMSA-N 306.490 4.785 30 1 DJEF CC1=C(/C=C/C(=O)/C=C/c2cccc(C)c2)C(C)(C)CC[C@@H]1O 40848985 KICCHJDAKGMJKC-AXJGROCASA-N 310.437 4.631 30 1 DJEF C/C1=C\C[C@@]2(O)CC[C@H](C=O)[C@H](CC/C(C)=C/CC1)C2(C)C 238739668 ACSJCLMHEPTWRN-VZYHDPQISA-N 304.474 4.826 30 1 DJEF C=C1CC[C@@H]2[C@H](c3c(C)c(OC)c4c(c31)C(=O)[C@H](C)C4)C2(C)C 238761077 WRYKUJXIOXKRKR-YRILPIOLSA-N 310.437 4.925 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)cc(F)c2[nH]1 587067271 RHEXZSATTPMWMK-UHFFFAOYSA-N 319.166 4.717 30 1 DJEF Fc1cc2c(C(F)(F)F)c(C(F)(F)F)[nH]c2cc1Cl 587629836 KBWPTUVCDNYIOT-UHFFFAOYSA-N 305.580 4.998 30 1 DJEF C=C[C@@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)O)C(=O)C1 685935662 CLNLHQFTXPHBNL-JKTDJZPLSA-N 320.473 4.855 30 1 DJEF biogenic,in-vitro C=CCN(CC=C)Cc1coc(-c2ccc(Cl)cc2Cl)n1 72180517 VCRPPHPNUSDOEC-UHFFFAOYSA-N 323.223 4.822 30 1 DJEF C/C1=C/C(=O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC/C(C)=C\CC1 238770456 ZWOSBQCURPXOJS-DZRFLGLISA-N 304.474 4.826 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccccc1C(C)(C)C#N 587898992 WIVGEGVITBNZQA-UHFFFAOYSA-N 323.823 4.744 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(SC)c(F)c1 587916689 SHUJURUPUQPYGI-UHFFFAOYSA-N 306.789 4.609 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 2356732754 UOOSOJLICIHJEA-LEAZDLGRSA-N 302.458 4.842 30 1 DJEF Cc1nc(C#Cc2ccc(-c3c(C)cccc3C)nc2)cs1 137294451 RRCUZIKJDXITAD-UHFFFAOYSA-N 304.418 4.530 30 1 DJEF CCCCCC/C=C/C=C/C=C/[C@@H]1OC(=O)CC/C=C\C[C@@H]1O 140337757 YHSIMUQNXIQUIR-OTFJOWEOSA-N 318.457 4.638 30 1 DJEF CC1=C[C@H](O)CC(C)=CCC(=O)C(C)=C[C@@H]2[C@@H](CC1)C2(C)C 2356432862 OQTLYSXEGAWSHV-RCCFBDPRSA-N 302.458 4.602 30 1 DJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@@H]1CO 2356652643 KHIGQKHDPOLRRR-WOJBJXKFSA-N 320.473 4.515 30 1 DJEF Cn1c(-c2ccccc2)c(C#Cc2ccc(N)cc2)c2ccccc21 61969121 QSDHRAFNJWPXIT-UHFFFAOYSA-N 322.411 4.827 30 3 DJEF Cc1ccc(/C(S)=N/C[C@@]2(C)C[C@H](O)CC(C)(C)C2)c(C)c1 26996971 QHRMEFPNGJEWJV-BEFAXECRSA-N 319.514 4.557 30 1 DJEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@@H](c2ccccc2)C=C3)O1 13299278 VVPMOJMAMXGTAR-MSOLQXFVSA-N 320.388 4.722 30 1 DJEF biogenic COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(F)F 587914755 NDVIISAEYXDPIY-UHFFFAOYSA-N 310.702 4.825 30 1 DJEF O=C[C@@H](CCCCCCCC=CCCC(=O)O)[C@@H]1C=CCC1 2356366666 OFGSXASZSOQTLN-QZTJIDSGSA-N 306.446 4.919 30 1 DJEF C=C1C[C@]2(O)C[C@H](C)CC[C@@H]3O[C@@]3(C)CCC(C(C)C)=C[C@@H]12 2356419442 STPQAYUIPGGGBQ-GIOXJEDJSA-N 304.474 4.634 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C[C@@H]3O[C@]3(C)CC[C@H]21 2356550111 KZKCIAUBLOUTEW-OMZCVMJRSA-N 302.458 4.842 30 1 DJEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O 2356820634 FMYLHDOPJATPCU-XLSPSMHOSA-N 320.473 4.567 30 1 DJEF C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC=O 85994365 IGGYEFVJKTZVIB-AXDKOMKPSA-N 304.474 4.970 30 1 DJEF in-man CC(C)=CCC[C@]1(C)[C@H]2CC[C@@](C)(O)/C=C/C(=O)/C(C)=C\[C@@H]21 144717402 GOPQMHRRJQRZMP-KRVYURTOSA-N 302.458 4.602 30 1 DJEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169300358 HUFNNJRVQABNLK-HXZYIXEPSA-N 322.452 4.907 30 1 DJEF C=C(C)C(=O)OCc1c(C)coc1CC1=CCCC(C)=C1C 238774019 JLLYJOGUWWSQET-UHFFFAOYSA-N 300.398 4.806 30 1 DJEF CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)C#N 13650553 AAJFXRIGBIFCRC-UHFFFAOYSA-N 317.429 4.646 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356561182 SNMGJTHIWYSOSX-IZBJGVDFSA-N 318.457 4.775 30 1 DJEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C=C(c1ccccc1)N2 101351175 QHBGRMYEZCNCMZ-KRWDZBQOSA-N 319.379 4.561 30 1 DJEF CC#CCCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O 587099393 HBFJCPXGMFHQRT-UHFFFAOYSA-N 311.384 4.711 30 1 DJEF CC[C@H]1O[C@@H]1CC=CCC=CCCCCCCCC(=O)OC 2356597866 WXOURJJDULGFAF-QZTJIDSGSA-N 308.462 4.960 30 1 DJEF CCCCCCCCCCC[C@@H](O)[C@H](N)Cc1ccc(O)cc1 2356795891 MPISMXPJOKVYGA-WOJBJXKFSA-N 321.505 4.544 30 1 DJEF Cc1ccc(NC(=O)Nc2sc(C(C)(C)C)cc2C#N)cc1 26661471 AEMKEJRMGJGBGA-UHFFFAOYSA-N 313.426 4.870 30 1 DJEF C=C1CC[C@H]2/C(=C\c3ccccc3F)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 103160675 XICPPEYAYAGNSM-KWUWDMCPSA-N 324.395 4.683 30 1 DJEF C=CCC(C)(C)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587954064 AINPANNYFGAUSJ-UHFFFAOYSA-N 302.381 4.513 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CC[C@@H]2O[C@]2(C)CCC=C(C)[C@@H](O)C1 2356531640 HHMNSEUJBOVFCF-FUMNGEBKSA-N 304.474 4.944 30 1 DJEF C#CCCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC 29317023 YCBVYRSRHHEJAL-BFAAOMJKSA-N 320.473 4.677 30 1 DJEF C=C1C(=O)O[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1 64513743 OIBRFDPGAMPUCX-HZPDHXFCSA-N 318.294 4.643 30 1 DJEF C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1cccs1 95572518 RXWUTACZLPIKER-ODLFYWEKSA-N 324.434 4.579 30 1 DJEF O=C[C@H](CCCCCCCC=CCCC(=O)O)[C@H]1C=CCC1 2356366667 OFGSXASZSOQTLN-ROUUACIJSA-N 306.446 4.919 30 1 DJEF C=C[C@](C)(O)CCC=C(C)C[C@@H](C=C(C)C)OC(=O)[C@@H](C)CC 2356459989 GPAYZXDFRBRXPA-NSHGMRRFSA-N 322.489 4.964 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C=O)CCO 2356522623 NJXUBJUMGUWYCE-UTBUEMAESA-N 306.490 4.763 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)C[C@@H](O)c1ccoc1 2356589923 XZDAQSZDECZEKQ-OBHGLWADSA-N 316.441 4.681 30 1 DJEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)C=C3)O1 13299276 VVPMOJMAMXGTAR-ZWKOTPCHSA-N 320.388 4.722 30 1 DJEF biogenic C=C1CC[C@@H]2CCc3coc(c3C2(C)C)C/C(C)=C/[C@@H](O)C1 13385179 JVNAZMDBBAYMLF-KPJVXMDVSA-N 300.442 4.709 30 1 DJEF O=C(/C(=C/c1ccccc1)c1ccccc1)c1ccc(O)cc1 17421638 SNBSWPKLMLOCNI-HMMYKYKNSA-N 300.357 4.816 30 1 DJEF C=C[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26375675 ATXOZATVZXNMDI-RBZFPXEDSA-N 311.425 4.916 30 1 DJEF COc1ccc(/C(O)=C/C=N/c2ccc(C)c(C)c2)cc1OC 104701427 JYOLMFLDXIZOOU-WKJDFIPYSA-N 311.381 4.622 30 1 DJEF Cc1ccc(-n2c(C)cc(/C=N\OCc3ccccc3)c2C)cc1 214407502 ZPNZRHANXRLBDB-HMAPJEAMSA-N 318.420 4.953 30 1 DJEF C=C1CCC=C(C)CC=C2[C@@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 2356559213 AOGLMAUPEFEKHF-WOJBJXKFSA-N 300.442 4.810 30 1 DJEF C[C@H](CCC1=CC(=O)C[C@@H]2C(C)(C)CCC[C@]12C)CC(=O)O 14493552 LVXMZSNPIXUAFS-VVFCZOMOSA-N 306.446 4.609 30 1 DJEF biogenic COc1cc(C)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1 35964626 CYANSKHXCRJRPW-UHFFFAOYSA-N 307.271 4.686 30 1 DJEF CCCCCCCCSCc1cc(C(=O)OC)c(N)s1 210675393 SAJLYUCJYSIDGY-UHFFFAOYSA-N 315.504 4.711 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356451373 DOYKMKZYLAAOGH-RAUXBKROSA-N 320.473 4.569 30 1 DJEF C=C(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@@](C)(NC=O)[C@@H]3CCC(=C)[C@H]1[C@@H]23 238778727 DIGFXLWYKNYMMN-MZLRYNDKSA-N 315.501 4.722 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)ccc2c1 587908586 CBEHLMUXSVUKGQ-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccccc1 1857632742 KJICJQCWYDERTD-FMIVXFBMSA-N 322.404 4.936 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 85699609 POQLUTMXUBSNEN-NPYRMBCDSA-N 320.473 4.808 30 1 DJEF in-man COc1ccc(OC)c(/C=C/C(=O)c2cccc3ccccc23)c1 103174470 WYBJFWWTHLJKFE-ZRDIBKRKSA-N 318.372 4.753 30 1 DJEF C/C=C1\C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 888075847 WDXRGPWQVHZTQJ-OPOPZKKBSA-N 312.453 4.644 30 1 DJEF CCCC(=O)Nc1cccc(NC(=O)c2ccccc2N=[N+]=[N-])c1 1857643234 URVDGGOWPYXLTI-UHFFFAOYSA-N 323.356 4.619 30 1 DJEF C=C1CCC=C(C)CC[C@H](C(C)=CC=CC(C)(C)O)C[C@@H]1O 2356423681 BONUHTOMAPQCIR-OALUTQOASA-N 304.474 4.704 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CCC(C)=CCO 2356457620 VTXXXWGWPGFGDD-SQGPQFPESA-N 304.474 4.683 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@H]3[C@](C)(C(=O)O)CCC[C@@]23C)O1 15168694 POQLUTMXUBSNEN-GMIOVNAVSA-N 320.473 4.808 30 1 DJEF endogenous,in-man C[C@H](CC=O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 53298412 QCDZGMZQPSRCOL-VBYALHQYSA-N 308.506 4.985 30 1 DJEF CC1(C)C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 261112125 IFQGCFSQXXEGDT-PSROTBAVSA-N 314.469 4.724 30 1 DJEF C#C[C@H]1CC[C@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857582011 VHCGTFYVDBXZFU-KOMQPUFPSA-N 302.373 4.853 30 1 DJEF C=C1[C@H]2C[C@@H]3CCC[C@@]1(C)[C@@]3(C(=O)CCc1ccccc1)[C@@H]2OC 2356768236 LHAUUSNCPOYKMQ-YEYKPMIPSA-N 324.464 4.586 30 1 DJEF O=[N+]([O-])CCCCCCCCCCC#CCCc1cccnc1 14614173 UUHRPODHDGXIPG-UHFFFAOYSA-N 316.445 4.805 30 1 DJEF biogenic CC(C)(F)[C@@H]1COc2ccc(F)cc2[C@@H]1C#Cc1ccccc1 29127788 ATQIJTIWXQFRJK-FUHWJXTLSA-N 312.359 4.718 30 1 DJEF CCO/N=C/COc1ccc(Oc2ccccc2Cl)cc1 98083517 UEHMBHOIYLPKGE-WOJGMQOQSA-N 305.761 4.533 30 1 DJEF C=C(CO)[C@@H]1CC/C(C)=C\CC/C(C)=C/CC/C(C)=C\[C@@H]1O 169305694 VUIHPHBVTNHHIN-MDHGYLMBSA-N 304.474 4.705 30 1 DJEF C=C(CCCC)[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961616285 RISNPABDKOCLGI-INIZCTEOSA-N 320.274 4.915 30 1 DJEF C=CCCCCCCCCCCCC=C[C@H](O)COC(C)=O 2356409670 OYZLUMCALBWJQC-IBGZPJMESA-N 310.478 4.944 30 1 DJEF CC[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356452354 MZRQDJIOSWSMMU-URNIPBEBSA-N 316.485 4.515 30 1 DJEF CCCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356462223 KBHLNNQHHPFDSG-SJLPKXTDSA-N 310.478 4.920 30 1 DJEF CC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356500789 BRQTUFLANBMESD-BPAFIMBUSA-N 318.457 4.775 30 1 DJEF C=CC(C)(C)c1c(O)c2cc(C(=C)C)oc2c2ccc(=O)oc12 238735201 BNRNACZGLSFUGC-UHFFFAOYSA-N 310.349 4.742 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(N)sc12 587920208 FHHJGGHXIGNAMR-UHFFFAOYSA-N 313.809 4.545 30 1 DJEF Oc1ccc(F)cc1/C=N/c1ccc(OCc2ccccc2)cc1 1857643721 CJQKGKWLKZJKLJ-LPYMAVHISA-N 321.351 4.861 30 1 DJEF C=C(CO)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1 2356423536 CVASFYMATCVGGR-VAMGGRTRSA-N 304.474 4.946 30 1 DJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@@H](CC[C@@H](C)CC(=O)C1)C2(C)C 2356476635 HVUQARQVJLOZSN-FSPWUOQZSA-N 302.458 4.890 30 1 DJEF C=CC=CCC=CCC=CCCC#COC=CCCC(=O)O 2356566443 HNCZZAFOQUEHGF-UHFFFAOYSA-N 300.398 4.757 30 1 DJEF C=C1CC[C@@]2(O)C[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@H]1C2(C)C 2356642563 MKCVUUPPUVFWNZ-LCLWPZTBSA-N 304.474 4.778 30 1 DJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 85994328 HYXULMWPHCMLGR-NZODBCNPSA-N 320.473 4.855 30 1 DJEF CCCCCCCC(=O)Nc1nc(-c2ccccn2)cs1 96937980 RTMTYUNQGVXTJE-UHFFFAOYSA-N 303.431 4.504 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cncc2ccc(C)cc12 587911022 FDTGJLPCCHMJCD-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=CCC(C)(C)c1nc2cc(Br)cc(Cl)c2[nH]1 587954234 KCWVRTRKAPEADW-UHFFFAOYSA-N 313.626 4.833 30 1 DJEF C=C[C@@H]1CN(CCCCc2ccccc2)CCc2ccc(O)cc21 1772638236 IDWUXOVPWAEEOT-LJQANCHMSA-N 321.464 4.543 30 1 DJEF CCCCCCCC(O)=CC(=O)C=Cc1ccc(O)c(OC)c1 2356561499 GBNPYIWNMXJEMI-UHFFFAOYSA-N 318.413 4.786 30 1 DJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)[C@@H](O)CC(C)=CC(=O)O 2356583537 WWOKEZLDOVSYHX-YQXATGRUSA-N 320.473 4.567 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1-n1cccc1 587899548 CZMKNGIXFIDTTK-UHFFFAOYSA-N 321.807 4.848 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC1CC1 587902716 NITQJPPSDQAFLI-UHFFFAOYSA-N 312.796 4.537 30 1 DJEF Cc1ccc(C)n1-c1ccc(C#Cc2c(F)cccc2F)cc1 1857655103 YSDYJBSNLBCFIZ-UHFFFAOYSA-N 307.343 4.772 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CCC(C)=CCO 2356662761 FMZFOWXEZVDRBV-QWFCFKBJSA-N 304.474 4.683 30 1 DJEF CC(=CC=CC=Cc1[nH]ccc1Cl)C(O)=CC(=O)C(C)C 2356731952 OEMVYSWCUQWRJB-UHFFFAOYSA-N 305.805 4.851 30 1 DJEF COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(F)cc2)cc1 45357795 UTGHAWLTOVIAAI-AJZXEFJDSA-N 316.759 4.853 30 1 DJEF CO/N=C1\C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H]1C(C)C 73196740 QWJSRVBYSZACLP-FOTHQTNTSA-N 322.452 4.737 30 1 DJEF N#Cc1ccc2c(C(=O)c3cc4cc(F)ccc4s3)coc2c1 587278256 LLENWYBEEBLVNX-UHFFFAOYSA-N 321.332 4.889 30 1 DJEF CC(C)c1ccc(O)c2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@@]21C 2356419408 RIRYTDSIVDSPCY-MISYRCLQSA-N 300.442 4.725 30 1 DJEF COc1ccc(C=CC(=O)c2cc(Cl)cc(Cl)c2O)cc1 2356632177 GTHYQSNCONPEFQ-UHFFFAOYSA-N 323.175 4.604 30 1 DJEF CCCCCCCCOc1ccc(-n2cnnc2CC)cc1 43574855 STEZCNCZCLAWPC-UHFFFAOYSA-N 301.434 4.569 30 1 DJEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@]34O[C@]23CCC(=C)C4(C)C)C1 2356474376 OXMXRSUILKJLIR-MTAVFLJRSA-N 316.485 4.634 30 1 DJEF Cc1[nH]c2c(Br)cccc2c1[C@H]1[C@@H](CC#N)C1(C)C 4811988 XBXMATSTHLYKNO-BXUZGUMPSA-N 317.230 4.892 30 3 DJEF CC(C)=CC(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C=C12 238775863 GCDCZNYOCBMTCC-BOUXLOLZSA-N 316.441 4.536 30 1 DJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(C)(C)C)cc2[nH]1 587192359 ZNNQIMLFPRENIA-ZDUSSCGKSA-N 319.408 4.872 30 1 DJEF C=C(C)[C@@H]1CC=C(CO)CC[C@@H]2O[C@]2(C)CCC=C(C)CC1 2356398916 IARQGWSRSWYGLX-SLFFLAALSA-N 304.474 4.946 30 1 DJEF C=C1CCC[C@]2(C)CC[C@H](C(C)=C[C@H](O)[C@@H]3OC3(C)C)C[C@H]12 2356803115 WSUDCCYEEMTVFT-MUPNANLLSA-N 304.474 4.634 30 1 DJEF C=C(C)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@H]1O3 15203776 BNHKKFCHFULPFL-MGPUTAFESA-N 320.344 4.781 30 1 DJEF biogenic COc1ccccc1-c1[nH]c2ccc(F)c(Cl)c2c1C#N 587630144 FLBYKLVWTTWDMX-UHFFFAOYSA-N 300.720 4.508 30 1 DJEF C=CCCCCCCCc1cc(C(=O)NCCCC)c(N)s1 1772617853 WJTDMVHIMRIVCT-UHFFFAOYSA-N 322.518 4.929 30 1 DJEF C=C1CC[C@@H]2C(=C(C)C)CC[C@]2(C)C[C@H](O)C(C)=CC[C@H]1O 2356552371 NIOCAVKAQAULTR-YSTOQKLRSA-N 304.474 4.537 30 1 DJEF CCCCCCCCc1ccc(CC[C@](C)(N)CCO)cc1 42989544 SYEGJGLUANMHRZ-FQEVSTJZSA-N 305.506 4.622 30 1 DJEF COc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(O)c1 73223854 GVSDBGRDRJIGTO-XVNBXDOJSA-N 323.175 4.604 30 1 DJEF C=CCCCCCCCCCNc1ccc(C(=O)O)c(O)c1 103259222 PSCBKPHVKNSEDT-UHFFFAOYSA-N 305.418 4.809 30 1 DJEF O=C1/C(=C/c2ccc(Cc3ccccc3)cc2)Oc2ccccc21 169334609 ORODHDJZKYRCLS-QNGOZBTKSA-N 312.368 4.894 30 1 DJEF CC(C)[C@H]1CC[C@]2(C)C[C@]34O[C@@]3(C)CC(=O)[C@@H]4[C@@H](C)CC[C@@H]12 238749280 GDYNRIOFRYYOOJ-HXQZKZQDSA-N 304.474 4.612 30 1 DJEF N#Cc1ccc2c(C(=O)/C=C/c3ccccc3Cl)coc2c1 587278616 UGNPPKLARBONEV-SOFGYWHQSA-N 307.736 4.854 30 1 DJEF CC1=CC=C(C(C)C)CC[C@]2(C)O[C@@H]2CCC(CO)=CCC1 2356541978 JLLBBBITYJIESU-UXHICEINSA-N 304.474 4.946 30 1 DJEF C=CCCCCCCCCCCC/C=C/[C@@H](O)COC(C)=O 4175574 OYZLUMCALBWJQC-CLHDZIPGSA-N 310.478 4.944 30 1 DJEF in-vitro C=C(C)[C@@H]1C/C=C(\CO)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1 169318466 IARQGWSRSWYGLX-UKORPLNKSA-N 304.474 4.946 30 1 DJEF CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2CC(=O)C(C)=CCC1 1857621322 MCJSLFXSJDGDHD-HSALFYBXSA-N 304.474 4.826 30 1 DJEF C=C[C@@]1(CCC=C(C)C)COc2c1c(=O)oc1cccc(C)c21 2356668271 KFWZUVYVQFPPSR-HXUWFJFHSA-N 310.393 4.664 30 1 DJEF CC[C@@H](O)CCCCC/C=C\CCCCCCCC(=O)NO 64539738 UTMMQDZFCPILNI-MAVJXHJTSA-N 313.482 4.500 30 1 DJEF N#Cc1ccc2c(C(=O)Cc3ccc4ccccc4c3)coc2c1 587277942 BKPCDHINXVKPMI-UHFFFAOYSA-N 311.340 4.883 30 1 DJEF C(#Cc1cccc2ccccc12)c1cccc(Cc2c[nH]cn2)c1 14979057 HBAUWQWDRYUNGJ-UHFFFAOYSA-N 308.384 4.554 30 1 DJEF C=C(C)[C@H]1CC[C@]2(C)CC=C(C)C[C@@H]3C=C(CC[C@@H]12)C(=O)O3 1857742751 GZHVHSGVLXHODS-XSYGEPLQSA-N 300.442 4.967 30 1 DJEF CC1=C[C@H](O)CC(C)=CCC(=O)C(C)=C[C@@H]2[C@H](CC1)C2(C)C 2356432861 OQTLYSXEGAWSHV-OKZBNKHCSA-N 302.458 4.602 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CCc1nc[nH]c1CCN 2356771363 WFNKMDQDJZMORZ-QGZVFWFLSA-N 315.505 4.562 30 1 DJEF C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H]2C(=C)[C@H](C)CC=C2C)O1 2356807467 XTYZWUVKVBGHFD-QSWMPLQWSA-N 304.474 4.800 30 1 DJEF C=Cc1ccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1 36389378 BPDWXXKHMJWEJJ-LJQANCHMSA-N 304.389 4.868 30 3 DJEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@H]1CC/C(C)=C/C(=O)O 14486287 PUWSLGIIKGDKAD-ATJHLMDKSA-N 320.473 4.567 30 1 DJEF biogenic,in-vitro C=C(C)[C@@H]1CCc2c(ccc(O)c2C(C)C)[C@@]1(C)CCC(=O)O 15217403 SRUGYZYADHCSKZ-YWZLYKJASA-N 316.441 4.777 30 1 DJEF biogenic CCCCCCCCCC[n+]1cccc(-c2nc(C)ns2)c1 103193874 OLAWISBOBPNWTM-UHFFFAOYSA-N 318.510 4.942 30 1 DJEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C[C@@H](O)C=C(C)C 139773658 GGNSDXDNILUKAW-RFVXBFLTSA-N 304.474 4.634 30 1 DJEF CCCCCCCCCOc1cccc2c(CCN)c[nH]c12 205523038 CFUSRGQMXNSARX-UHFFFAOYSA-N 302.462 4.799 30 1 DJEF CCCOc1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916395 JGNAXIZGNUSGFN-UHFFFAOYSA-N 318.775 4.676 30 1 DJEF CC1(C)CCc2nc(SCc3ccccc3)c(C#N)cc2C1 385884 SEFWOOOGFLQWMC-UHFFFAOYSA-N 308.450 4.760 30 3 DJEF C=C[C@]1(CO)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 85699538 CMXOSVFYCJCFHE-KRFUXDQASA-N 306.490 4.715 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(C)C[C@@H]1O 2356675598 BPCYMUXHHKFEGG-UWVAXJGDSA-N 302.458 4.746 30 1 DJEF C=C[C@H](C1=C(O)OC2(CCCCCC2)CC1=O)c1ccccc1 5853087 LXYHSKMQADUXJP-INIZCTEOSA-N 312.409 4.808 30 1 DJEF CC1(C)CCC[C@]2(C)C3=C(C[C@](C)([C@@H]4CO4)CC3)C(=O)C[C@@H]12 15167072 CGGITVRBERXNTD-RAUXBKROSA-N 302.458 4.677 30 1 DJEF biogenic COc1cccc(OC)c1C(=O)/C=C/c1c(C)cc(C)cc1C 29052604 MOJKIVYCXWANRO-MDZDMXLPSA-N 310.393 4.525 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(CCc3cc4ccccc4o3)nc2c1 586904607 ZEPZNUYCKHRBDM-UHFFFAOYSA-N 321.767 4.619 30 1 DJEF C=CC[C@H](O)[C@H](C)C[C@@H](C)CC[C@@H](C)Cc1ccc(O)cc1 2356820905 FPIYXLOSNOSBBZ-XLSPSMHOSA-N 304.474 4.950 30 1 DJEF CCC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 28948295 MHLNAATWETWUJP-ZPHPHTNESA-N 318.486 4.809 30 1 DJEF N#CC(C#N)Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 1857564247 CTPARIVATYOGBH-UHFFFAOYSA-N 317.175 4.992 30 1 DJEF CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc(F)cc1 43121002 ONTQOIVBWUSNCK-GOSISDBHSA-N 313.397 4.948 30 1 DJEF COc1ccccc1/C=C1\CCCC(C(=O)c2ccccc2)=C1O 473090734 OYZNFXDWMUZSGT-SAPNQHFASA-N 320.388 4.958 30 1 DJEF CCCCCC[C@H]1[C@H](CO)C[C@H]2CC3=C(C)C(=O)C[C@]31C2(C)C 2356358348 ZMYXZEXZPSFFAN-NWZZKEMCSA-N 318.501 4.907 30 1 DJEF CC(C)=CCC[C@]1(C)C=CC[C@]2(C)O[C@@H]2CCC(CO)=CC1 2356483456 KUZQLAIQYSJYPN-AQNXPRMDSA-N 304.474 4.946 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356499229 YONIQALMYRGWBD-FRYIKTPZSA-N 320.473 4.711 30 1 DJEF C#CCCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC 29317018 YCBVYRSRHHEJAL-CZPMZXOGSA-N 320.473 4.677 30 1 DJEF CC[C@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CCO1 261190787 ZBEYROVUYHADKP-ZCPXKWAGSA-N 324.464 4.620 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC1 263610624 WIQJIYQQVYRKPQ-BEKAIBRUSA-N 302.458 4.986 30 1 DJEF C=CCc1cccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c12 587194801 BHLIAVIMOISLHV-CQSZACIVSA-N 305.425 4.509 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccccc2)n1 587910792 SPBHQQLTPSNZQP-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF CC(C)[C@@H]1CC[C@]2(C)CC3=C(C(=O)C[C@]3(C)O)[C@H](C)CC[C@H]12 2356419330 NXIQEZUWFNXIFV-PULXTJHUSA-N 304.474 4.515 30 1 DJEF C=C[C@](C)(O)C=CC=C(C)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356577912 WXRLVAOTRHLKSO-ICSRJNTNSA-N 318.457 4.660 30 1 DJEF C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@@H]2C(=C)[C@@H](C)CC=C2C)O1 2356807468 XTYZWUVKVBGHFD-UPWFSPPHSA-N 304.474 4.800 30 1 DJEF C=C(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 13302008 BKCHVXPKTRKXKJ-HMXCVIKNSA-N 312.453 4.903 30 1 DJEF CCCCC[C@H](O)C#CC#CCCCCCCCCCC(=O)O 26577905 KIWKTEZCENBYJG-IBGZPJMESA-N 320.473 4.530 30 1 DJEF COc1ccc2c(-c3nc4ccc(C)cc4cc3C#N)c[nH]c2c1 73294883 AMCLAVIYVMLPKW-UHFFFAOYSA-N 313.360 4.572 30 1 DJEF Oc1oc(-c2ccccc2)nc1/C=N/c1cccc2ccccc12 101497219 KXHHCQOZNPUQAB-FYJGNVAPSA-N 314.344 4.951 30 1 DJEF C=C(C)[C@H]1CCc2c(ccc(O)c2C(C)C)[C@]1(C)CCC(=O)O 15217402 SRUGYZYADHCSKZ-FOIQADDNSA-N 316.441 4.777 30 1 DJEF biogenic CCCCCCCCCCCCSc1n[nH]nc1C(=O)O 16052525 IEZPFPQAXAREGM-UHFFFAOYSA-N 313.467 4.516 30 1 DJEF in-vivo CCCCCCCCN1CCN(c2cccc3ccoc23)CC1 36187761 PMYKGDQUHDGTBB-UHFFFAOYSA-N 314.473 4.915 30 1 DJEF N#Cc1cc(-c2cnc3cc(-c4cccs4)ccn23)ccc1F 299868050 ZHDWMSDGRNFLKQ-UHFFFAOYSA-N 319.364 4.741 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)cc(C)c3[nH]2)cc1 587967116 LGQPTXUONNEKTJ-FPLPWBNLSA-N 310.784 4.729 30 1 DJEF CCCCCCCC=CCC[C@H](O)[C@H](N)Cc1ccccc1 2356800966 QIUSHFAEHPUWNI-UXHICEINSA-N 303.490 4.614 30 1 DJEF CCCCCCC/C=C/C=C/NC(=O)CCc1ccc(O)cc1 238766545 ADESCJKCTPVALW-GEALHNJRSA-N 315.457 4.871 30 1 DJEF CCCc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)cc1 587646678 GVRMAWVPDZOGGA-UHFFFAOYSA-N 305.337 4.567 30 1 DJEF CC1(C)CCC[C@]2(C)c3cc4c(cc3CC[C@H]12)C(=O)C=CC4=O 13430632 BEQLAZCYIMTZCU-TZIWHRDSSA-N 308.421 4.652 30 1 DJEF biogenic C=CC[C@H](CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26741437 VOWAZKMGCOSKBT-SQVRNEIYSA-N 321.420 4.961 30 1 DJEF CC/C=C/C[C@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)OC 33820451 UKZBTRSYQIJJLK-AVHMMMFKSA-N 308.462 4.960 30 1 DJEF C=C1CC/C=C(/C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O 140045400 AOGLMAUPEFEKHF-XMEHTISYSA-N 300.442 4.810 30 1 DJEF C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 238788006 CIDFXDBSTSSVAA-QFNXFBROSA-N 304.474 4.944 30 1 DJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1F 299834968 UDPWLITZRSTRDV-ZDUSSCGKSA-N 314.381 4.834 30 1 DJEF N#Cc1cc(Cl)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1 586883014 FFQLIFIZSCBBOC-PAKFGRKTSA-N 311.816 4.556 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(O)cc2c1 587908297 YDYCHWSLYIGCOZ-UHFFFAOYSA-N 308.764 4.607 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356563845 OFDHBFFGRFCQOW-DJKXOVBDSA-N 316.441 4.536 30 1 DJEF C=C[C@H](C)CC[C@H]1[C@@]2(C)CC[C@@H](O)C(C)(C)[C@H]2CC[C@@]1(C)O 2356626649 FVBOLUMQRUOJNP-FPMBYBGASA-N 308.506 4.553 30 1 DJEF C=C[C@H](C)CC[C@H]1[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2CC[C@@]1(C)O 2356626652 FVBOLUMQRUOJNP-UUVPGAJSSA-N 308.506 4.553 30 1 DJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc(F)ccc12 587634375 WVLCMQGCHMRCFJ-UHFFFAOYSA-N 304.246 4.864 30 1 DJEF CCCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587907889 WNWUJNBXXXXJKF-UHFFFAOYSA-N 324.811 4.508 30 1 DJEF C=C(C)[C@@]1(O)C=C[C@@](C)(O)CCC=C(C)CCC=C(C)CC1 1857609032 YIGWRODYLMCBTN-PMACEKPBSA-N 304.474 4.848 30 1 DJEF CC/C=C/C[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)OC 33820449 UKZBTRSYQIJJLK-RILLRPHWSA-N 308.462 4.960 30 1 DJEF Cc1ccccc1/N=C/C1=C(O)C[C@@H](c2ccccc2)CC1=O 104702256 ZJPCVYYUTUTCNC-WMRWHDLOSA-N 305.377 4.656 30 1 DJEF C=C1CCC2=CC[C@@H](C(C)C)[C@]2(C)[C@@H]2C[C@](C)(O)C[C@H](C1)O2 140516327 AQGFEPRZBFLSNB-WKWVNEEDSA-N 304.474 4.634 30 1 DJEF O=[N+]([O-])c1cc(/C=N/C23CC4CC(CC(C4)C2)C3)ccc1Cl 18102727 HGIJWSFUOLYHDT-VXLYETTFSA-N 318.804 4.636 30 1 DJEF CCC=CCC=CCCC#CC=CCCC[C@@H](OC)C(=O)O 2356313627 OXRAHZYMRSTVBF-GOSISDBHSA-N 304.430 4.509 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@H]2CC(=O)O)C(=O)C1 2356340982 CLNLHQFTXPHBNL-YDGZCJQPSA-N 320.473 4.855 30 1 DJEF CC(C)(C)c1cc(/C=[N+](\[O-])C(C)(C)C)cc(C(C)(C)C)c1O 19935 LGQJYECHAHZBBE-NDENLUEZSA-N 305.462 4.715 30 1 DJEF CC(/C=N\Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1 33324387 GXFDALRNTKHYFX-TZXDKGFWSA-N 308.429 4.718 30 1 DJEF CSc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1 137252753 KLTMJRVTZQMION-UHFFFAOYSA-N 322.458 4.635 30 1 DJEF CC1=CCC[C@@H]2[C@@](C)(CC[C@H](CO)CC=O)[C@H](C)CC[C@@]12C 238769107 QOHQEOJDZOXCQG-DEPCRRQNSA-N 306.490 4.763 30 1 DJEF C=CCCCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356431176 FICUIEIDWLSYEV-WMZOPIPTSA-N 308.462 4.696 30 1 DJEF Oc1ccc(Cl)cc1/C=N/c1ccccc1Br 13130836 ZYHPAHDJDNOOHD-LZYBPNLTSA-N 310.578 4.559 30 1 DJEF C=C(C)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3 15203774 BNHKKFCHFULPFL-YWZLYKJASA-N 320.344 4.781 30 1 DJEF biogenic CC1=CCC[C@H]2[C@@]1(C)CC[C@@H](C=O)[C@]2(C)CC/C(C)=C/CO 238749703 OGLNPIKVWZHWNL-DBHWQBRNSA-N 304.474 4.683 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1OC1CCC1 587903027 VCRZMVNATICDRG-UHFFFAOYSA-N 312.796 4.680 30 1 DJEF CC1(C)CCC(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)CC1 587964019 YGKMTXCMOSOXDI-UHFFFAOYSA-N 301.821 4.847 30 1 DJEF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@@](C)(C=O)CCC[C@]21C 2356424391 ULTPVZGRCYQODX-USYVTKNRSA-N 304.474 4.681 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@](C)(O)C=CC=C(C)C(=O)O)C[C@@H]1C(=C)C 2356559650 HKQOBFTZUDLIHH-ONCXSQPRSA-N 318.457 4.509 30 1 DJEF C=C[C@@](C)(O)C=CC=C(C)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356577911 WXRLVAOTRHLKSO-AZUAARDMSA-N 318.457 4.660 30 1 DJEF CCCCCCC=CC=CC=C[C@@H]1OC(=O)CCC=CC[C@H]1O 2356616572 YHSIMUQNXIQUIR-MOPGFXCFSA-N 318.457 4.638 30 1 DJEF C/C1=C\C(=O)C/C(C)=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC1 154848113 MZJKPKNXRRHNST-BIBHSSRGSA-N 304.474 4.992 30 1 DJEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C(\C)CC(=O)[C@H]1OC1(C)C 238746627 ZVENUXRGGULVSM-JXZNPPMDSA-N 320.473 4.513 30 1 DJEF C=C1C[C@@H]2[C@@H]1CC=C1[C@@H]2CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 2356498109 JAYSLIUPIQCTML-WLCXVKOPSA-N 300.442 4.816 30 1 DJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@@](C)(CC(=O)O)O2 2356616091 RZPRCUJMGFAGEU-TTYHFUOFSA-N 318.457 4.728 30 1 DJEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2C(C)(C)C(=O)CC[C@]12C 238773233 UKHWGTGHKJNXAC-CPLUKWAASA-N 304.474 4.681 30 1 DJEF C=CCc1cccc2[nH]c(-c3ccc(OC(F)F)cc3)nc12 587131085 WUHLUUCKUWRIPY-UHFFFAOYSA-N 300.308 4.560 30 1 DJEF CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H]1O 44360046 LIBNBUULGCFJNR-QZTJIDSGSA-N 311.510 4.717 30 1 DJEF in-vivo Nc1ccc(C(=O)/C=C/c2ccc(-c3ccccc3)cc2)c(O)c1 96914965 CGQHWAVCZWWOEN-MDWZMJQESA-N 315.372 4.538 30 1 DJEF C=CCc1cccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c12 587095349 FFNPXBRDOOPLFT-UHFFFAOYSA-N 317.314 4.559 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc(F)c(F)c3)[nH]c12 587624755 QRZMXSWZSXYYQA-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@H](O)C(C)=CC[C@@H]12 2356528645 CRLWWIJCRZSNJO-CGBFIWBNSA-N 302.458 4.602 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CC[C@@H]2O[C@]2(C)CCC=C(C)[C@H](O)C1 2356531642 HHMNSEUJBOVFCF-YSTOQKLRSA-N 304.474 4.944 30 1 DJEF CC1=CC(=O)[C@]2(C)CC(=O)[C@@H](C(C)C)[C@@H]2CCC(C)=CCC1 2356562946 KPAMHMMBEADFDP-FFZOFVMBSA-N 302.458 4.890 30 1 DJEF C=CCOc1ccc(Oc2ccc(Br)cc2)cc1 29337869 MGQVKSOOUQPUIC-UHFFFAOYSA-N 305.171 4.806 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@]12C 257460137 JYOVNNXXPXAUHB-YSTOQKLRSA-N 306.490 4.619 30 1 DJEF O=c1cc([C@H]2CC[C@H](S)CC2)oc2c1ccc1ccccc12 1857574541 HOFSLXFSYHAENV-HDJSIYSDSA-N 310.418 4.902 30 1 DJEF CC1=CC(=O)[C@H](O)CC(C)=C[C@H]2[C@H](CCC(C)=CCC1)C2(C)C 2356395610 ULYHAYPDMQLYKV-CMKODMSKSA-N 316.485 4.992 30 1 DJEF Cc1coc2c1C(=O)C(=O)C1=C2[C@@]2(C)CCCC(C)(C)[C@@H]2CC1 2356604582 AGNCAZXZPUDAFT-RBZFPXEDSA-N 312.409 4.733 30 1 DJEF CCCCC[C@@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 40631468 XVEUTSYMDSLSBX-MCOQOHFSSA-N 316.441 4.536 30 1 DJEF C[C@@H]1CCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1 169343928 CPBAMVKPHQLLQK-JREUJCCOSA-N 307.369 4.676 30 1 DJEF CC(=O)/C(C)=C/C=C/C=C\C=C\C=C\C=C\C=C\C=C/CC(=O)O 299819381 CDWUSKQYAYNGOO-ABYSHMNISA-N 324.420 4.890 30 1 DJEF COc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c1 587630256 ICHMFRINXWLGCY-UHFFFAOYSA-N 300.720 4.508 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@H]1CCC=C(C)[C@@H]1C(=O)C=C(C)C 2356727425 GRNCYISFIYONAW-QUCCMNQESA-N 300.442 4.976 30 1 DJEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 84723508 BRQTUFLANBMESD-DFVZQIDDSA-N 318.457 4.775 30 1 DJEF Cc1cccc(N=C(c2ccc(O)cc2)c2ccc(O)cc2)c1 169310322 GTRGJBBUILKEKW-UHFFFAOYSA-N 303.361 4.575 30 1 DJEF C=C1[C@@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCc1ccoc1 238754299 ORNXHPOXIVQOKU-RMJJICAUSA-N 302.458 4.982 30 1 DJEF N#Cc1ccc2c(C(=O)CCc3ccc(Cl)cc3)coc2c1 587278888 WFDZOQDFGXXUTD-UHFFFAOYSA-N 309.752 4.773 30 1 DJEF C#C[C@H]1CC[C@@H](c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857600974 VHCGTFYVDBXZFU-FZNQNYSPSA-N 302.373 4.853 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OC3=CC(=O)CC3=C[C@@H]12 2356440169 QFFISLRYOUJXHE-LFGUQSLTSA-N 300.442 4.801 30 1 DJEF CCC(=CC[C@H](C)C(C)=CC(=O)OC)CC[C@H]1O[C@]1(C)CC 2356692384 UVIGGXIBMGHNBI-POZUXBRTSA-N 308.462 4.816 30 1 DJEF N#Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1 49051172 WCYCETJNKIDBFS-UHFFFAOYSA-N 313.335 4.703 30 1 DJEF CC1=CC[C@@H]2C(=CC(=O)CC2(C)C)[C@]1(C)CC[C@@H](C)CC(=O)O 14619591 QZOXFPXAAQSWEA-OWDMVUQNSA-N 318.457 4.775 30 1 DJEF biogenic C=CC(C)(C)c1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2 15120950 XUXVRWVHOLUYGE-SFHVURJKSA-N 310.393 4.628 30 1 DJEF biogenic N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccsc2)nc1N 45261886 SPMUNRZBGWCOPD-UHFFFAOYSA-N 311.797 4.584 30 1 DJEF C[Si](C)(C)C#Cc1cc(-c2nc3ccccc3s2)ccc1N 194923797 HEWYAYJAQIXRPZ-UHFFFAOYSA-N 322.509 4.774 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc(F)cc3F)[nH]c12 587624400 JIXOCNKLQRAOPJ-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)/C(=N/O)CC[C@]21C 95574807 VYTNPAWHBUMWOS-DLLCAHTBSA-N 315.457 4.986 30 1 DJEF CC[C@@H](Cc1cccs1)/N=C1\CC[C@@H](C(C)(C)C)CCN1 169326578 LPISPYBZMRZLHE-CABCVRRESA-N 306.519 4.904 30 1 DJEF CCCCCCC=CCCCC[C@@H]1C[C@@H](C(=O)O)C=C[C@@H]1CN 2356322336 SCBPSBITISVKFQ-CEXWTWQISA-N 321.505 4.925 30 1 DJEF CC1=CCCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC[C@@]2(C)O[C@@H]2CC1 2356828387 IGBVBNCWEWYJRK-JRBPQWBISA-N 318.457 4.568 30 1 DJEF N#C[C@H](c1cccc(C(F)(F)F)n1)c1ccc(Cl)cc1F 95873043 LUNMXNBYJOTDJE-JTQLQIEISA-N 314.669 4.548 30 3 DJEF CCCCCCCCCCCC[C@@H]1N[C@H](C(=O)O)CCS1 43393916 AEKPADVEYLYFFD-JKSUJKDBSA-N 315.523 4.803 30 1 DJEF C=C[C@]1(C)CC[C@H](C(C)=CC[C@@H](O)C(C)(C)O)C[C@@H]1C(=C)C 2356506130 CFHHZCDUEIUCET-JRBPQWBISA-N 306.490 4.639 30 1 DJEF Cc1coc2c1[C@H](OCC(C)C)[C@]1(C)C(=CCC[C@H]1C)C2=O 2356520206 DVUIULDZAMGKSR-VMDGZTHMSA-N 302.414 4.861 30 1 DJEF CCCCCC#CC=CC=CCCCCC(=O)N1CCCC1 2356658192 JCHRJESAIGMVCT-UHFFFAOYSA-N 301.474 4.865 30 1 DJEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(O)c1 45505901 QYEBCBIYBHXUSX-DHZHZOJOSA-N 322.404 4.942 30 1 DJEF O=C1CC/C(=N/c2cc(Cl)c(O)c(Cl)c2)c2ccccc21 100896879 OQAQIZUKXROORY-RGEXLXHISA-N 320.175 4.796 30 1 DJEF in-vitro C=CCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccccc21 101919166 KNJZGHCVUYMSHA-ISLYRVAYSA-N 301.346 4.552 30 1 DJEF Cc1ccc(/N=C/CC(=O)c2ccccc2)cc1Br 169700632 FLVHSLFCOQAJKU-VCHYOVAHSA-N 316.198 4.733 30 1 DJEF CC1=C2C(=O)CC(=O)[C@@]23C[C@@H](C(C)C)CCCC[C@H]1C3(C)C 2356619663 OOHNCSHNPCQKRI-MDOVXXIYSA-N 302.458 4.724 30 1 DJEF CC1=C[C@@H]2OC(=O)C(C)=C2CC[C@]2(C)O[C@H]2CCC(C)=CCC1 2356686777 SFVXZSDFKHJFIY-BJLQDIEVSA-N 316.441 4.633 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=C[C@@H](O)CC(C)=CCO 2356703502 GXWPSHUSPAZKPX-RTBURBONSA-N 306.490 4.785 30 1 DJEF C#CCCCCC#C[C@H]1CCC[C@H]1C1=CC(=O)c2ccccc21 1631802 WTQJHBGXIKXKEU-ZWKOTPCHSA-N 302.417 4.880 30 1 DJEF CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C=O)[C@@H]1CC2 13302363 BYISLTMARMJFNI-XUVXKRRUSA-N 300.442 4.725 30 1 DJEF CCCCCC/C=C1\C[C@@H](C(=O)OCC)Oc2ccccc21 38140853 NVJVMDSYQUPWQN-OTMARIDSSA-N 302.414 4.755 30 1 DJEF C/C1=C\C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1 49784900 UOOSOJLICIHJEA-CQCOECBDSA-N 302.458 4.842 30 1 DJEF CCCCCCCC/C=C\CCCCCCC[C@H](O)C(N)=O 49877604 XTJWBBVJKAVQSB-LPADLIQXSA-N 311.510 4.870 30 1 DJEF CC(C)[C@H]1CC[C@]2(C)C[C@]34O[C@]3(CC(=O)[C@H]4C)[C@@H](C)CC[C@@H]12 136322425 JRGGMWWVJVRZMW-AWKFRVKISA-N 304.474 4.612 30 1 DJEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1 2356316460 LDKCRZIITDVWFJ-LNLFQRSKSA-N 316.489 4.594 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC1 2356430967 YAAAQPPNZGJCNT-GCLMUHHRSA-N 306.490 4.858 30 1 DJEF C=CC#Cc1ccc(-c2ccc(COC(=O)C(C)C)s2)s1 13380417 UWPHJKSPROJKNL-UHFFFAOYSA-N 316.447 4.713 30 1 DJEF biogenic N#Cc1cc(-c2ccc3c(c2)C2(CCCCC2)C(=S)N3)co1 13488909 XIWRBCXODVFCAE-UHFFFAOYSA-N 308.406 4.773 30 1 DJEF C=CCCCC[C@H](C)CCC/C=C/C#CCC[C@H](OC)C(=O)O 14490764 KHBWVVURFCWYNT-PXEQJPNCSA-N 320.473 4.979 30 1 DJEF CC(C)(C)c1cccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1 29222236 JCAKUCGBARFMCO-FMIVXFBMSA-N 308.377 4.578 30 1 DJEF CCCCCCCCCCN[C@@H]1CCc2cc(O)ccc2C1 42964909 DPZNGUAVFIPBGZ-LJQANCHMSA-N 303.490 4.980 30 1 DJEF C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1 169338741 MKSNHXOZLIAMAZ-ZDLGFXPLSA-N 317.801 4.893 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C(=O)CC=C(C)C 2356510409 XVPDOCBZABKZFW-KRFUXDQASA-N 302.458 4.842 30 1 DJEF C=C[C@]1(C)CC[C@]2(O)[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 2356510450 ZGKFTMLUFQESEH-FAJAVTLNSA-N 306.490 4.858 30 1 DJEF COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc1 39027208 ZELVHDIVQHKMHR-HBKJEHTGSA-N 320.388 4.621 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(OC(C)C)cc1 587898993 WKODOCKDXQYPDJ-UHFFFAOYSA-N 314.812 4.730 30 1 DJEF CC#CCCCCCCCc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587957142 QSGWKCQJJIWSMM-UHFFFAOYSA-N 313.401 4.686 30 1 DJEF COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1 1857566608 VSKXAWLQOKPOIQ-WYMLVPIESA-N 317.388 4.838 30 1 DJEF CC1=C[C@H](O)CC(C)=CCC(=O)C(C)=C[C@H]2[C@H](CC1)C2(C)C 2356432859 OQTLYSXEGAWSHV-BZSNNMDCSA-N 302.458 4.602 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H]4CO4)O[C@@]3(C)CC[C@H]12 2356661257 VJABWLFIOAQKCJ-ZZLHTRIOSA-N 306.490 4.956 30 1 DJEF C=C(CC(=O)CC(C)C)C(=O)CCC(C)=CCCC(C)=CCO 2356832179 HZUJREZQQTYODM-UHFFFAOYSA-N 320.473 4.562 30 1 DJEF CCCCCCCCC[C@@H](C)OC(=O)c1cnc(Cl)cn1 43871737 RJPKAXNGORTEDK-CYBMUJFWSA-N 312.841 4.816 30 1 DJEF CC[C@@H](Cc1cccs1)/N=C1\CC[C@H](C(C)(C)C)CCN1 169326582 LPISPYBZMRZLHE-GJZGRUSLSA-N 306.519 4.904 30 1 DJEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(F)c(Cl)c12 587629709 YNYRVCBKPRBDDC-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF Cc1cccc(-c2nc(C=CC(=O)c3ccc(O)cc3)cs2)c1 2356727133 HYUNTNNXAQPJIC-UHFFFAOYSA-N 321.401 4.720 30 1 DJEF CC(C)/N=C(S)\N=N\c1c(O)[nH]c2ccc(C(C)C)cc12 13121687 QDRMADZJYIYBQQ-VHEBQXMUSA-N 304.419 4.775 30 1 DJEF C=CCCCC[C@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)O 40916427 KHBWVVURFCWYNT-XSAZBNQGSA-N 320.473 4.979 30 1 DJEF C/C1=C\C(=O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 141244710 WXNGUMYXVIWRMY-JZBCTFGYSA-N 300.442 4.810 30 1 DJEF Cc1ccc(C(C=CC(C#N)C#N)=Nc2ccc(Cl)cc2)cc1 1857577514 SEASTHAUGHRNMQ-UHFFFAOYSA-N 319.795 4.989 30 1 DJEF CCCCCCCC[C@]1(OC)O[C@H](OC)c2c(O)cccc21 72113158 VKMFJAVAGSMZBP-ROUUACIJSA-N 308.418 4.617 30 1 DJEF CCCC(Br)(CCC)c1nc2ccc(C#N)cc2[nH]1 586970210 BVWLHDPWFYAKIJ-UHFFFAOYSA-N 320.234 4.625 30 1 DJEF C#CCOc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 587564680 VGDWXYDXLMHUNN-UHFFFAOYSA-N 317.175 4.549 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1F 587915980 YPMNBWIAVFNRSC-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C=C1CCC=C(C)CC[C@@H](C(C)=CC=CC(C)(C)O)C[C@@H]1O 2356423680 BONUHTOMAPQCIR-MOPGFXCFSA-N 304.474 4.704 30 1 DJEF C=C[C@@H](/C=C/c1ccc(F)cc1F)c1ccc(OC)cc1OC 28567348 AXWZWNGDWJLCGA-GFUIURDCSA-N 316.347 4.965 30 1 DJEF CC(C)=CCC[C@]1(C)[C@H]2CC[C@](C)(O)/C=C/C(=O)/C(C)=C\[C@@H]21 238747942 GOPQMHRRJQRZMP-PBLSSQBWSA-N 302.458 4.602 30 1 DJEF CC[C@@H](Oc1ccccc1Cl)c1nc2ccc(C#N)cc2[nH]1 587061474 HCJGINFXVWYVJB-OAHLLOKOSA-N 311.772 4.618 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccc2)nc1 587908087 LDPDUDVSFZGGHC-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF C=C[C@]1(C)CO[C@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@H]3CC[C@]2(C)C1 2356582704 UKYVQWYUNPASLM-NUBKVZTMSA-N 306.490 4.571 30 1 DJEF CCCCCCCCCC(=O)N[C@@H](C)c1ccc(O)c(OC)c1 84704032 ZRMUGIRTOPIJJV-HNNXBMFYSA-N 321.461 4.719 30 1 DJEF C=C(C)[C@@H]1CC[C@@]23C[C@@H]4[C@@H](C[C@H]2[C@]1(C)CCC(=O)OC)[C@@]4(C)C3 101636450 MPBHKLGEOJDYPD-JORSEVEOSA-N 316.485 4.984 30 1 DJEF C=C1CCC([C@@H](C)CC(=O)CC(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)O 146813023 KJHRLBFVXWMEIX-YGWPLHOASA-N 304.474 4.681 30 1 DJEF CC[C@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 152994275 WAZCMUUVLNIUQT-MIBLLKTRSA-N 314.469 4.724 30 1 DJEF Cc1cc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2cc1Cl 587191570 RSEDZRKQGDHCPK-NSHDSACASA-N 311.772 4.536 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(OCC2CC2)c1 587905015 GZQJCNQMLPLWFD-UHFFFAOYSA-N 312.796 4.537 30 1 DJEF CC(C)(C)/N=C(\O)CC1(/C(O)=N/Cc2ccccc2)CCCC1 8704855 XNTVFWKIDNNQQX-UHFFFAOYSA-N 316.445 4.849 30 1 DJEF C=C[C@@H]1CC[C@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26293236 ATXOZATVZXNMDI-ZUOKHONESA-N 311.425 4.916 30 1 DJEF C=CCCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1 27330051 RDROBMDGBCZHRV-UHFFFAOYSA-N 321.892 4.758 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO)[C@@H]3CC[C@@]2(C)O1 238743150 MONXCRDSDZQGGT-GPBSYSOESA-N 306.490 4.715 30 1 DJEF C=C(C)[C@@H]1CC=C(CO)CC[C@H]2O[C@@]2(C)CCC=C(C)CC1 2356398918 IARQGWSRSWYGLX-ZCNNSNEGSA-N 304.474 4.946 30 1 DJEF C=CN(O)NCCCCCCCC(=O)CCCCCCCC 2356814682 CKJVNYGSHOCNIA-UHFFFAOYSA-N 312.498 4.986 30 1 DJEF C=C(C)[C@H]1C/C=C(\C)CC/C=C(\C(=O)O)CCC[C@@H](CO)CC1 14445621 WZMNIACHVDKCII-IQYVIMFFSA-N 320.473 4.879 30 1 DJEF CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]ncc3c1C2 33977723 BRFOVRDNLUKMTR-FQEVSTJZSA-N 308.425 4.822 30 1 DJEF CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O 1587227 RNWHJFUXZQBBLK-NDGRJNDFSA-N 320.473 4.855 30 1 DJEF C=CCc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12 587780831 JOSBKFVJNPLRDS-XFFZJAGNSA-N 304.393 4.521 30 1 DJEF CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1 587899722 CQWVTKNTIVYJPW-UHFFFAOYSA-N 312.796 4.650 30 1 DJEF N#Cc1ccc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2c1 587955510 LMUMLYMINCMSMC-LJQANCHMSA-N 323.399 4.809 30 1 DJEF COc1ccccc1-c1oc2ccccc2c1C#CCCCCO 36388966 IPYYCTMMKYUNFK-UHFFFAOYSA-N 320.388 4.623 30 3 DJEF COc1ccc([C@H]2CC(=O)C=C(c3cc(C)ccc3OC)C2)cc1 36389357 OKPTUZPTCLRFAU-MRXNPFEDSA-N 322.404 4.542 30 3 DJEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1 587112953 MPNPYYIBPLGMQK-UHFFFAOYSA-N 321.689 4.774 30 1 DJEF Cc1ccc2c(ccc3nc(-c4cccc([C@H](C)C#N)c4)[nH]c32)n1 587187786 LDUYBOMRMNHTGS-GFCCVEGCSA-N 312.376 4.714 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)noc2c1 587907934 XNLWZHHVRHSNGH-UHFFFAOYSA-N 318.159 4.543 30 1 DJEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@@H]2C(C)=CC(=O)C[C@H]21 2356711026 FGJMOLPEXIBPFG-XLMHVBTMSA-N 320.473 4.554 30 1 DJEF COc1cccc(OC)c1C(=O)/C=C/c1ccc2ccccc2c1 40584375 ZDRSOFQQLZYZIK-ACCUITESSA-N 318.372 4.753 30 1 DJEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cccc([N+](=O)[O-])c12 587646127 UCLOPMCVLZWGPR-JTQLQIEISA-N 309.300 4.509 30 1 DJEF C=CC(C)(C)c1nc2cc(OCCC)c(Br)cc2[nH]1 587954352 QDUUPOCANMHZDP-UHFFFAOYSA-N 323.234 4.578 30 1 DJEF N#Cc1cccc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587961748 PBLNGVIGEFFHOY-UHFFFAOYSA-N 309.372 4.692 30 1 DJEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1Cc1occc1C 15167764 RHGPNSHMEJUHGA-QXOCSCLMSA-N 302.458 4.900 30 1 DJEF biogenic C=C[C@]1(C)CC[C@]2(O[C@H](CC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)O1 238731788 VJGJPHDFEMLGTQ-PPLKHSGQSA-N 320.473 4.648 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1[C@H](CC)CCOC 238753136 UFSBKIDLLGCBLW-QQBOBMDFSA-N 322.489 4.913 30 1 DJEF CC[C@@H]1CC[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963205344 OIGJZADQJCQTNB-HJNYFJLDSA-N 316.448 4.825 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H](C(C)(C)O)CC[C@]2(C)CC1=O 2356519984 VHTXHNVQHLPGCG-SQGPQFPESA-N 304.474 4.826 30 1 DJEF CC(=CCO)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@@]12C 2356679246 LXFMYQUODFUEHM-QUCCMNQESA-N 304.474 4.827 30 1 DJEF C=C[C@@]1(C)CC[C@H](/C(C)=C/C[C@@H](O)C(C)(C)O)C[C@@H]1C(=C)C 34729484 CFHHZCDUEIUCET-JZXJGBJOSA-N 306.490 4.639 30 1 DJEF CCCCNc1c(C#N)c2nc3ccccc3n2c2ccccc12 169339748 JMTMYHFUMVNTBW-UHFFFAOYSA-N 314.392 4.724 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(C)c1F 587915987 ZFJLJKXWKOUCCC-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF COc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1CC=C(C)C 15114976 HMGRVRIPKPTWTO-JLHYYAGUSA-N 322.404 4.806 30 1 DJEF C=C[C@@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26293230 ATXOZATVZXNMDI-XCLFUZPHSA-N 311.425 4.916 30 1 DJEF C/C(=C\CC[C@H](C)OC(=O)OCC(C)C)CC[C@@H]1OC1(C)C 27744399 ORKHGKDJTGNFSW-XFCDKJKVSA-N 312.450 4.868 30 1 DJEF CCCCCCCCCCCCCC(=O)N1CC(OC)=CC1=O 95562421 WYJRWINSBIEFBG-UHFFFAOYSA-N 323.477 4.587 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(CSCc3ccsc3)nc2c1 587024901 CGSFTPUOESJLRJ-UHFFFAOYSA-N 319.842 4.583 30 1 DJEF CCC[C@@H](c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)C(C)C 587954584 BCQWIRRXWUAROP-LLVKDONJSA-N 309.335 4.993 30 1 DJEF CC(=CC(=O)O)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@@]12C 2356625435 MSLXIYYWGHOJNU-XLIONFOSSA-N 318.457 4.919 30 1 DJEF CCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](Cc2ccccc2)N1C 2356833195 IFEQGXBZTSVFMN-NJDAHSKKSA-N 317.517 4.803 30 1 DJEF CCCCCCCC[C@@H](CC)OC(=O)c1cnc(Cl)cn1 43356568 IEHCYLTYQKSGFG-CYBMUJFWSA-N 312.841 4.816 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)(F)F 587912308 DZHZJPGNLYDPKL-UHFFFAOYSA-N 306.739 4.860 30 1 DJEF CCCCCCCCCCOC(=O)C=Cc1ccc(O)c(O)c1 2356500965 INKXBBFEJTVQBM-UHFFFAOYSA-N 320.429 4.795 30 1 DJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C 31158654 LMODNMXJBXUOQF-APQLOABGSA-N 320.473 4.567 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)CCC=C(C)CO 2356424414 VCVYZWRQVJYDDM-PXTPFGJHSA-N 304.474 4.635 30 1 DJEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1 71318101 FLIFGNAGRUBAFP-FNCQTZNRSA-N 311.812 4.702 30 1 DJEF CCCC/C(=N/OC)c1ccc(-n2cnc3ccccc32)s1 117606535 ZXDJHCBHUPCLQE-RGEXLXHISA-N 313.426 4.628 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H]4CO4)C=C3C(=O)C[C@H]12 238748694 AZVDGFALOQJRGB-JECYIRHJSA-N 302.458 4.533 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)CC[C@@]32C)O1 238762531 JICALWDNUXLSSY-KRUJCJHPSA-N 304.474 4.922 30 1 DJEF Cc1cc2c(cc1F)[C@](CC#N)(c1ccc(C(C)C)cc1)NCC2 962296174 FFAKQZJGVRNJAD-NRFANRHFSA-N 322.427 4.561 30 1 DJEF C[C@@H](C#N)[C@]1(C(C)(C)C)NCCc2cccc(-c3ccccc3)c21 962659040 FGSWZFLEYXLTLS-AOMKIAJQSA-N 318.464 4.900 30 1 DJEF CCC=CC[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)OC 2356567792 AXDNONFPXLVMOY-DLBZAZTESA-N 306.446 4.618 30 1 DJEF CCC=CC[C@@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC 2356567795 AXDNONFPXLVMOY-SJORKVTESA-N 306.446 4.618 30 1 DJEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2O[C@@H](c2ccccc2)C=C3)O1 13299279 VVPMOJMAMXGTAR-QZTJIDSGSA-N 320.388 4.722 30 1 DJEF biogenic C=CC[C@H]1CCCC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2 587485515 VOZKGHLGYDFRCR-XOBRGWDASA-N 314.425 4.815 30 1 DJEF CCCCCCCCCCCCCC[C@]1(C(=O)N(C)C)CO1 43242131 CFYBGXYYGONFBJ-LJQANCHMSA-N 311.510 4.935 30 1 DJEF N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@@H]23)c(C(F)(F)F)c1 95578476 MZBCZNSSHQAROD-UKRRQHHQSA-N 322.330 4.650 30 1 DJEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2cc(F)ccc12 587636959 QUWHUDJGKUWOKF-UHFFFAOYSA-N 319.383 4.836 30 1 DJEF CC(=CCO)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@H]1C 2356631041 NSPVQWDBJCPQCW-SYNHAJSKSA-N 304.474 4.683 30 1 DJEF O=C1C[C@@H](c2cccc(Cl)c2)CC2=Nc3ccccc3NC=C12 103666636 GSCKCFSNZOHKLR-ZDUSSCGKSA-N 322.795 4.869 30 1 DJEF O=CCCCCCCCCCCC=CC=CC=C(O)C(=O)O 2356342131 JEAFWJNJKAWSJQ-UHFFFAOYSA-N 308.418 4.725 30 1 DJEF CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)C=C/C1=N\c1ccccc1 31819332 AJKVSLUKBHCQIS-AGZPVTQTSA-N 321.420 4.623 30 1 DJEF CCCCCCCCCCCCC[C@@H](O)CC(=O)C(C)(C)N 84705279 MOSRWMDXEDOPKL-QGZVFWFLSA-N 313.526 4.745 30 1 DJEF CCOc1ccc(/C(O)=C/C=N/c2ccc(C(C)=O)cc2)cc1 104699668 ZRXYOCMOCSMOFN-ZEDXCMECSA-N 309.365 4.589 30 1 DJEF C=C[C@@](C)(O)[C@@H]1C[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 238752134 OOLRCVXXZSHYDM-FTQUJXNBSA-N 306.490 4.714 30 1 DJEF C=C[C@]1(CCC=C(C)C)COc2c1c(=O)oc1cccc(C)c21 238773514 KFWZUVYVQFPPSR-FQEVSTJZSA-N 310.393 4.664 30 1 DJEF C=CCc1cccc2[nH]c(-c3nn([C@@H](C)CC)cc3Cl)nc12 587079630 LPOWXHYYJYPNQF-NSHDSACASA-N 314.820 4.779 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3cc(C)c(Cl)cc3[nH]2)cc1 587965893 DMPJJBYKKVZFSF-FPLPWBNLSA-N 310.784 4.729 30 1 DJEF CC[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356310724 FGPGANCDNDLUST-ZWJPJJENSA-N 316.485 4.659 30 1 DJEF C=C(C)C/N=C(\SC)N(Cc1ccccc1)Cc1ccccc1 82052090 INRDPCNPIYGQRK-MRCUWXFGSA-N 324.493 4.984 30 1 DJEF C=CCC(C)(C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587954232 JYKVORCLYLWAPB-UHFFFAOYSA-N 318.726 4.969 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@@]3(C)CC(=O)C(C(C)C)=C3[C@H]2CC1 2356746569 DNAOJSASUJOVEF-VOBQZIQPSA-N 300.442 4.644 30 1 DJEF C=C(C)/C=C/c1c(OC)ccc2c1O[C@H](c1ccccc1)CC2=O 5158142 KBXVDKBRENFYNS-XTXLJPNXSA-N 320.388 4.991 30 1 DJEF Cc1ccc(C)c(/C(S)=N/C[C@@]2(C)C[C@@H](O)CC(C)(C)C2)c1 27081142 RPEKSSNNVROSNC-KXBFYZLASA-N 319.514 4.557 30 1 DJEF C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C/C=C(\C)CC[C@H]1O 156279039 SCIOHPYCUREPGL-KBWDWSCPSA-N 306.490 4.617 30 1 DJEF CCCCCCCCC[C@@H](C)c1cnc2nc(O)nc(O)c2c1 587562005 NMJZPWIZAGUGSC-CYBMUJFWSA-N 317.433 4.680 30 1 DJEF COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CC#N)cc1 587630272 IGOHGISSNOEIBF-UHFFFAOYSA-N 314.747 4.702 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@](C)(CC=CC(C)(C)O)[C@H]2C[C@@H]12 2356650497 HYYLPNGSMPGSAH-VDWQKOAOSA-N 304.474 4.634 30 1 DJEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCC#N 587626943 ZXQXWGOGBDDELM-UHFFFAOYSA-N 320.236 4.970 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CCO 2356451370 DOYKMKZYLAAOGH-LCLWPZTBSA-N 320.473 4.569 30 1 DJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356564697 YGILXMANNHJYJZ-KVPLUYHFSA-N 320.473 4.569 30 1 DJEF Cc1ccc(-c2nc(C=CC(=O)c3ccc(O)cc3)cs2)cc1 2356726935 BBKIESPACJIAQF-UHFFFAOYSA-N 321.401 4.720 30 1 DJEF C=C(C)CCCC=C1CC[C@H](C)[C@]1(C)CCC1=CC(=O)O[C@@H]1O 2356788497 CDWBQMZCCZQPGH-YSSFQJQWSA-N 318.457 4.677 30 1 DJEF CCCCCC=CCCC#CC=CCCC[C@@H](OC)C(=O)O 2356792800 GUXDARNDQQFYAX-GOSISDBHSA-N 306.446 4.733 30 1 DJEF N#Cc1c(-c2cc(F)cc(F)c2)[nH]c2cc(Cl)c(F)cc12 587629522 UCCLYLXWDYBVIQ-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF CC1=CCC[C@]2(C)O[C@H]2CC2=C(C)C(=O)O[C@H]2C=C(C)CCC1 2356379806 ISKFGXBHTRFKOF-BJLQDIEVSA-N 316.441 4.633 30 1 DJEF CCCCCCCCCCCCCC/C=C/OC[C@@H](O)CO 64625130 CBTIUALKZHXQNM-VVLLFNJHSA-N 314.510 4.961 30 1 DJEF in-vitro C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)C1)OC2=O 135739543 TTZXKHUXCFKQHN-FARDUWICSA-N 312.409 4.762 30 1 DJEF CC/C=C\C[C@@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC 137694675 AXDNONFPXLVMOY-YFKBFVAJSA-N 306.446 4.618 30 1 DJEF C/C1=C/CC(=O)/C(CO)=C\[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C 238788794 AIJPLLCYKKDRHR-VAJAASAFSA-N 302.458 4.603 30 1 DJEF C=CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587907314 KDAWCBBWIWGKFK-UHFFFAOYSA-N 312.796 4.703 30 1 DJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 85994327 HYXULMWPHCMLGR-TWRRNRRFSA-N 320.473 4.855 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@]3(C)CCC=C(C)CC[C@H]12 299814430 GUSAEAVUMKCIQK-CVYSASLGSA-N 302.458 4.842 30 1 DJEF CC(=CCO)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C 2356679247 LXFMYQUODFUEHM-UYAOXDASSA-N 304.474 4.827 30 1 DJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H]1OCC=C1C 34648812 FOFOBMPUEROEKT-AZNNDXHDSA-N 318.457 4.585 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C[C@@H](O)C[C@@]23C)O1 166940194 YUPMLGNDHOQHCD-OWJTWYAJSA-N 306.490 4.714 30 1 DJEF C=C(C)c1cc2c(C)c3c(cc2o1)C(=O)c1ccccc1C3=O 197932917 CVXBBKOULFSLCC-UHFFFAOYSA-N 302.329 4.550 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)nc2ccccc12 587911427 TVCNPVFPBNWBJW-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C[C@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356318453 QLPXACPMYLBLST-XNZWGJQJSA-N 316.485 4.515 30 1 DJEF C=C[C@@](C)(O)CCC1=C(C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 238751378 YONIQALMYRGWBD-AFYVEPGGSA-N 320.473 4.711 30 1 DJEF N#CC[C@@]1(C2CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587504653 KNXXCWSZKXRIFN-NRFANRHFSA-N 323.436 4.763 30 1 DJEF CC1=CC(=O)[C@H](O)CC(C)=C[C@H]2[C@@H](CCC(C)=CCC1)C2(C)C 2356395613 ULYHAYPDMQLYKV-WSTZPKSXSA-N 316.485 4.992 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)C=CC(C)(C)O 2356439893 HFOYWBKBWBSCMJ-MBOZVWFJSA-N 302.458 4.602 30 1 DJEF C[C@H](CCC1=CC(=O)C[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O 14493557 LVXMZSNPIXUAFS-ACWOFJMJSA-N 306.446 4.609 30 1 DJEF biogenic Cc1cc2c(C#N)cc(C(=O)c3ccccc3)n2c2ccccc12 38927255 HXVLJVUTXAPAIX-UHFFFAOYSA-N 310.356 4.504 30 1 DJEF CCCCCCCCc1ccc(-c2c(C)[nH]c(=O)n2C)cc1 43640902 CFDNMYGIENFGPY-UHFFFAOYSA-N 300.446 4.592 30 1 DJEF C=C1CCC=C(C)[C@H](O)C[C@H](C(=C)C)C[C@H]2O[C@@]2(C)CCC1 2356787890 BSQUKNRZBJNDPQ-NMLBUPMWSA-N 304.474 4.944 30 1 DJEF CC(C)Oc1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c1 587187464 HSJJGCASAVNIQO-ZDUSSCGKSA-N 305.381 4.644 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ncc(C)o2)c1 587905295 PARZBIXJXJSMQM-UHFFFAOYSA-N 323.779 4.712 30 1 DJEF C=C1CC[C@@H](C(C)=CC=CC(C)(C)O)CC=C(C)CC[C@H]1O 2356423284 TWEFEKORHLJVCL-RBUKOAKNSA-N 304.474 4.704 30 1 DJEF CN(C/C=C/C#CC(C)(C)C)Cc1cc(C#N)cc2ccccc12 26716345 SKRVWCFFGKVNMG-WEVVVXLNSA-N 316.448 4.749 30 1 DJEF C=C[C@@](C)(O)[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 34512876 OOLRCVXXZSHYDM-LWFMFQAFSA-N 306.490 4.714 30 1 DJEF Cc1cnc(Nc2ccc(C#N)cc2)nc1SC1CCCCC1 73200268 IRFFOUDSWXZFCF-UHFFFAOYSA-N 324.453 4.825 30 1 DJEF 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CCCCCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356462222 KBHLNNQHHPFDSG-FUHWJXTLSA-N 310.478 4.920 30 1 DJEF C=C1OC(=O)C(=CCCCCCCCCCC=CCC)[C@@H]1O 2356657370 CRBJARGKRKVWKY-GOSISDBHSA-N 306.446 4.821 30 1 DJEF CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CCC(=O)O 2356742521 CDWUSKQYAYNGOO-UHFFFAOYSA-N 324.420 4.890 30 1 DJEF CC(=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@]12CC=C(C)C(=O)C2)CO 2356823810 GOZGJKYUKRWFOO-TXJVSEOTSA-N 304.474 4.683 30 1 DJEF O=C1C=C(c2ccc3[nH]ccc3c2)C[C@@H](c2ccc(F)cc2)C1 36388263 VLJQOZSOQSFFAB-MRXNPFEDSA-N 305.352 4.837 30 3 DJEF Cc1ccc(/C=C/C(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 49113220 NLLFBDWJUJQXFQ-SOFGYWHQSA-N 310.780 4.707 30 1 DJEF C=CCN1[C@H](c2ccccc2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1ccccc1 95576147 NIFYNYGTKVSMNZ-BTYSMDAFSA-N 319.448 4.812 30 1 DJEF Cc1ccc(Oc2ccc(F)c(Nc3ccc(C#N)cc3)n2)cc1 149552993 PEBWDKWHTDDTPM-UHFFFAOYSA-N 319.339 4.937 30 1 DJEF C=CCc1cccc2[nH]c(-c3nc4ccc(OC)cc4s3)nc12 587034473 GIRGCJYLVFZMEK-UHFFFAOYSA-N 321.405 4.577 30 1 DJEF FC(F)(F)c1cccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c12 587089347 BFPKXKXYFVASKZ-MRVPVSSYSA-N 320.595 4.505 30 1 DJEF CCc1cccc(N/C(N)=N/c2c(Cl)cccc2Cl)c1 13776030 UCKXAPWENMVEGQ-UHFFFAOYSA-N 308.212 4.614 30 1 DJEF C/C(=N/OCc1ccc(F)cc1Cl)c1ccc(CC#N)s1 15987505 DSGUUCKFTJMEJZ-GRSHGNNSSA-N 322.792 4.547 30 1 DJEF N#Cc1ccc2c(c1)Oc1ccccc1N2C(=O)c1ccccc1 72109653 GSJWQMDKNJDNKS-UHFFFAOYSA-N 312.328 4.642 30 1 DJEF C#CCC1(c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)CCCCC1 586877799 PWSOZTURRFWPIN-UHFFFAOYSA-N 324.321 4.946 30 1 DJEF COc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1Cl 587897895 ABXRUFHSYMXBMK-UHFFFAOYSA-N 321.203 4.605 30 1 DJEF C=C1CC[C@@H](C(C)=CC=CC(C)(C)O)CC=C(C)CC[C@@H]1O 2356423283 TWEFEKORHLJVCL-OALUTQOASA-N 304.474 4.704 30 1 DJEF CC(C)=CCC[C@]1(C)Oc2ccc(O)cc2C2=CC(=O)CC[C@@H]21 2356815307 CPUBGSFPXHYHTG-ICSRJNTNSA-N 312.409 4.652 30 1 DJEF C=CCN(CC=C)C[C@@H](O)c1cc2ccccc2c2ccccc12 169338082 KEUCWMLBIOPYTR-JOCHJYFZSA-N 317.432 4.700 30 1 DJEF N#Cc1ccc(/C=C/c2cc(=O)oc3c2ccc2ccccc23)cc1 1857558725 SSYMSCFXSSHCSG-MDZDMXLPSA-N 323.351 4.988 30 1 DJEF CCCCCC=CC[C@@H]1O[C@@H]1C=C[C@@H]1CC=CCCCC(=O)O1 2356441290 MWTCCFSVIGUOIH-GBESFXJTSA-N 318.457 4.879 30 1 DJEF CC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1 2356604188 QZCKPOBOJACALN-PJHJGJPPSA-N 308.462 4.613 30 1 DJEF CCCCCCCCc1ccc(CCN2CCC[C@@H](O)C2)cc1 169353909 LMMSIBKKNPZCAA-OAQYLSRUSA-N 317.517 4.589 30 1 DJEF C/C1=C/CC(=O)/C(C)=C\[C@@H]2[C@H](CC/C(C)=C/[C@@H](O)C1)C2(C)C 169359578 OQTLYSXEGAWSHV-FKPODBNGSA-N 302.458 4.602 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)cc1C 587901324 ZEXICOJHHUWGEU-UHFFFAOYSA-N 324.807 4.650 30 1 DJEF C=C1CC[C@@H]2O[C@@]2(C)C[C@H](O)C2=C(C)CC[C@@H](CC1)C2(C)C 2356489179 MIWIEPRKDYJOAK-YLAKUSLOSA-N 304.474 4.778 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@@H]1C 2356496501 WLZMZARRLMIMRW-UVFQYZLESA-N 318.457 4.775 30 1 DJEF CCC(=CC[C@H](C)C(C)=CC(=O)OC)CC[C@H]1O[C@@]1(C)CC 2356692386 UVIGGXIBMGHNBI-YJLNNSPDSA-N 308.462 4.816 30 1 DJEF C=C1C[C@]2(C[C@@H](c3ccccc3)O[C@@H](c3ccccc3)C2)OC1=O 254045501 KYNODWLDEFWGRT-KXTWHKPSSA-N 320.388 4.521 30 3 DJEF COc1ccc(N(C)c2nc(C)nc3ccc(N=[N+]=[N-])cc23)cc1 38304965 HDRDTSWDIOBSIW-UHFFFAOYSA-N 320.356 4.657 30 1 DJEF CCCCCCCC1=NO[C@H](CCCC[C@@H]2CCC(=O)O2)C1 49881917 WGPVEAKKOYOGNW-IAGOWNOFSA-N 309.450 4.758 30 1 DJEF C=C[C@@](C)(O)CC[C@@]1(O)C(=C)CC[C@H]2C(C)(C)CCC[C@@]21C 85992691 MDXMTLDJBBCSFD-OJAHFUOMSA-N 306.490 4.617 30 1 DJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356428994 FZLHJBYSYBKMAV-SKUMDMHISA-N 316.485 4.515 30 1 DJEF CCCO/N=C1\CCCC2=C1CC[C@@H](N(CCC)CCC)C2 27332334 GEZOSOFJHKZRBQ-NHKNDPDJSA-N 306.494 4.924 30 1 DJEF COC1=Cc2ccc(OC)c3ccc(-c4ccccc4)c(c23)C1=O 214959151 RGAMWXVDURAYGK-UHFFFAOYSA-N 316.356 4.699 30 1 DJEF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1 299811531 DAAUGGLPOJTNDZ-VUBSUSDNSA-N 302.458 4.986 30 1 DJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(Cl)cc2[nH]1 587067068 MAKVIHAYBPAXHM-UHFFFAOYSA-N 301.176 4.578 30 1 DJEF C=CCc1cccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12 587153173 WQQZNEZBLZAJKH-ZIAGYGMSSA-N 310.347 4.841 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(F)cc(Cl)cc1F 587915110 KLGMTRQVWDBGGB-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C=C(C)CCCc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 338329 PRBDDALQYVNGTP-UHFFFAOYSA-N 312.409 4.741 30 1 DJEF biogenic C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 32303228 FZLHJBYSYBKMAV-WXMGQJOASA-N 316.485 4.515 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1[nH]cnc1CCN 38482330 WFNKMDQDJZMORZ-BXUGYJKXSA-N 315.505 4.562 30 1 DJEF C=C1CC[C@H]2/C(=C\c3ccc(F)cc3)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 103154922 VFCCPDOXPJEWQF-SIUFDGTASA-N 324.395 4.683 30 1 DJEF COc1ccc(/C=C/C(=O)c2cccc3ccccc23)c(OC)c1 103174466 MBAKPMISCHMUKB-ACCUITESSA-N 318.372 4.753 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H](O)[C@@H](C)CC 238742608 YVFDZWLCKVJGJF-FUALLXEGSA-N 322.489 4.647 30 1 DJEF CCCCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](O)[C@H](C)N12 2356490245 BWYKUGCLFVUKMC-MTQWCTHYSA-N 305.506 4.836 30 1 DJEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2C[C@]2(C)CC=C(C(C)C)[C@@H]2CC1 2356608731 GTWKSBPPTRIYOE-UVBQOVKKSA-N 304.474 4.634 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@](C)(CC=CC(C)(C)O)[C@H]2C[C@H]12 2356650495 HYYLPNGSMPGSAH-QBYKVAOYSA-N 304.474 4.634 30 1 DJEF N#Cc1c(-c2ccc(F)cc2F)[nH]c2cc(Cl)c(F)cc12 587629724 ZGMMIJUDKRWNCD-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)sc2c1 587921095 RZDDGRQJKDOUHG-UHFFFAOYSA-N 313.809 4.667 30 1 DJEF CC1(C)[C@H]2Cc3c(nc(O)c(C#N)c3-c3ccccc3Cl)[C@@H]1C2 653731199 FRUAREDVCWLKRJ-HZMBPMFUSA-N 324.811 4.665 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)O1 38881656 JJZSRKRSWWPWCJ-LZHQGQFHSA-N 306.490 4.714 30 1 DJEF biogenic CCCCCCCCCCCC[C@H]1N[C@H](C(=O)O)CCS1 43393919 AEKPADVEYLYFFD-HOTGVXAUSA-N 315.523 4.803 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@H]1CC[C@H](C)CC(=O)O 95912113 KPFWQGCQQPFNRP-BEUFEYIVSA-N 322.489 4.649 30 1 DJEF biogenic,in-vitro CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=C[C@H]2c1ccco1 100841191 OQONURQOIOFVTQ-HNNXBMFYSA-N 319.404 4.651 30 1 DJEF CC/C=C\C/C=C/C/C=C/CCC#CO/C=C/CCC(=O)O 13912303 INSCQOHOPLVITJ-APDSTEBESA-N 302.414 4.981 30 1 DJEF C=C(C)c1cc2c3c(ccc2o1)[C@H]1COc2cc(O)ccc2[C@H]1O3 15203780 BNHKKFCHFULPFL-FOIQADDNSA-N 320.344 4.781 30 1 DJEF biogenic CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccc(C#N)cc3)[C@H]12 42888417 SKHUYGCIVXPHRJ-HVSHLEFESA-N 321.420 4.545 30 1 DJEF COc1ccc2nc(C)cc(N/N=C/C=C/c3ccccc3)c2c1 45228643 ZJVGPBCQMZGCKX-XZHCKZKCSA-N 317.392 4.663 30 1 DJEF C=CCCC=CC[C@H](O)CC(=CCl)Cc1ccc(O)cc1 2356788132 BXXHFXALCIIBEH-SFHVURJKSA-N 306.833 4.721 30 1 DJEF C=C1CCC=C(C)C[C@H](O)[C@@H]2C(C(C)(C)O)=CC[C@@]2(C)CC1 2356802617 SMJGGEBBGUMUQC-CMKODMSKSA-N 304.474 4.537 30 1 DJEF CC1=C(CCCCC(C)C)c2[nH]c3ccccc3c2C(=O)C1=O 13383302 XSQPQDQQJLUPET-UHFFFAOYSA-N 309.409 4.923 30 1 DJEF biogenic CCCCO/N=C1/C(c2c[nH]c3ccccc23)=Nc2ccccc21 299863709 PPCBOTKMKCFWKO-BSYVCWPDSA-N 317.392 4.823 30 1 DJEF CC(=O)C(/N=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)=C(/C)O 1772617726 PLFORFMUGNTDJV-WWONUHQSSA-N 320.352 4.692 30 1 DJEF CCCCCCCCCOC1=CC(=O)C(=O)c2ccccc21 103249812 HUSAPJXPUZUELC-UHFFFAOYSA-N 300.398 4.560 30 1 DJEF CC(=O)[C@@]1(C)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@@]21C 253869988 JWAHBTQSSMYISL-BQJUDKOJSA-N 312.453 4.788 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CCCC2 587907089 DPUCHJBGSXRTCH-UHFFFAOYSA-N 324.807 4.658 30 1 DJEF CC[C@@H]1CC[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963205340 OIGJZADQJCQTNB-FCEUIQTBSA-N 316.448 4.825 30 1 DJEF C=CCc1cc(-c2ccccc2)ccc1OCCCNC(C)C 13743796 CKIDETHAWPUGOQ-UHFFFAOYSA-N 309.453 4.849 30 1 DJEF in-vitro O/N=C(/c1ccccc1-c1ccccc1)N1CCCCCCC1 72183107 WFOULKKBALVWBL-MRCUWXFGSA-N 308.425 4.756 30 1 DJEF Cc1cccc([C@H](O)[C@H]2O[C@H]2c2ccc(-c3ccccc3)cc2)c1 221253339 PRMBUCYJPSIBJB-FDFHNCONSA-N 316.400 4.836 30 1 DJEF C=CCc1cccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c12 587114373 ZOVFZGZIGAAEMZ-UHFFFAOYSA-N 302.299 4.977 30 1 DJEF C=C[C@@]1(CO)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1 238772027 CMXOSVFYCJCFHE-NXHKRRBXSA-N 306.490 4.715 30 1 DJEF CO[C@]12CC(=O)C(C)=C1C[C@]1(C)CC[C@H](C(C)C)[C@H]1C[C@@H]2C 2356439673 ZGZFHKWNKILOSS-XFUZISPGSA-N 304.474 4.779 30 1 DJEF C=C[C@](C)(O)CC=C1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356633431 YIHUQJJOSHTVNJ-MVJPYGJCSA-N 306.490 4.617 30 1 DJEF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@@H]2O[C@H]2C(C)=C[C@H]1O 2356792194 JLMCVINHMCVSJD-UVBQOVKKSA-N 304.474 4.800 30 1 DJEF CC1=CC(=O)C[C@](C)(O)C=C[C@H](C(C)C)CCC(C)=CCC1 299806163 NADZCBHRMMBZFH-UYAOXDASSA-N 304.474 4.992 30 1 DJEF C=C1C[C@]2(O)C[C@H](C)CC[C@@H]3O[C@]3(C)CCC(C(C)C)=C[C@H]12 2356419444 STPQAYUIPGGGBQ-LWUBGYQZSA-N 304.474 4.634 30 1 DJEF CO[C@]12CC(=O)C(C)=C1C[C@]1(C)CC[C@H](C(C)C)[C@H]1C[C@H]2C 2356439672 ZGZFHKWNKILOSS-ORNVVXIYSA-N 304.474 4.779 30 1 DJEF C=C1CCC=C(C)C[C@H](O)[C@@H]2C(C(C)(C)O)=CC[C@]2(C)CC1 2356802616 SMJGGEBBGUMUQC-BJLQDIEVSA-N 304.474 4.537 30 1 DJEF CC[C@H](C)C[C@@H](C)C[C@H](C)/C=C(/C)C1=C(C)C(=O)[C@](C)(O)O1 140247962 QZCKPOBOJACALN-YLMKVAQNSA-N 308.462 4.613 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)(F)F)cc1 587913059 VHLJPZFSFLMPPB-UHFFFAOYSA-N 320.766 4.946 30 1 DJEF C=CC(C)=CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(C=O)CCC[C@@]12C 2356424389 ULTPVZGRCYQODX-LCWAXJCOSA-N 304.474 4.681 30 1 DJEF Cc1cc(/C=C2\C(=O)[C@]3(C)CC[C@@H]2C3(C)C)ccc1[N+](C)(C)C 100050769 PIQZAZWTLJXHDL-CBXNBBCMSA-N 312.477 4.600 30 1 DJEF CCCCCCCCCCCOCCc1sc[n+](C)c1C 653697815 KWPLDOBBPCYLFN-UHFFFAOYSA-N 312.543 4.971 30 1 DJEF C=CCC[C@@]1(CCC)c2cccc(Br)c2CCN1C 963279848 JTIPGAUEYFEFFW-KRWDZBQOSA-N 322.290 4.899 30 1 DJEF CCCCn1c(C(=O)/C=C/c2ccc(F)cc2)nc2ccccc21 1857772448 RQYLYMFHGKRXRG-JLHYYAGUSA-N 322.383 4.872 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)O 2356715336 HAJOZSCGDNIJGQ-AQSUADJNSA-N 320.473 4.567 30 1 DJEF CC(C)C1=CC(=O)C2=C(CC[C@@H]3C(C)(C)CCC[C@]23C)C1=O 85558063 MGLVTTCGMPKDDR-UZLBHIALSA-N 300.442 4.644 30 1 DJEF biogenic,in-vitro N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2cccc(F)c12 587634081 RLJAZJQCXXNIQM-UHFFFAOYSA-N 320.245 4.744 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2sc(N)cc12 587921052 SZKHBHUYYZHCII-UHFFFAOYSA-N 313.809 4.545 30 1 DJEF C=C(C)[C@@H]1CCC(C)=CCCC2=CCc3cc(O)cc1c3OC2=O 2356473758 PBYHWKJRJDNBLE-SFHVURJKSA-N 324.420 4.960 30 1 DJEF C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356623445 HZIPQMQRBXJVNO-QINHECLXSA-N 318.457 4.775 30 1 DJEF C=C1C2=CC[C@H](C)[C@@]1(C)CCC(C)=CCC[C@]1(C)O[C@H]1C2=O 2356791377 GPKKQOCGOSXOTO-GAZPGATBSA-N 300.442 4.762 30 1 DJEF COc1ccc(-c2csc(N/N=C3\CCCC[C@@H]3C)n2)cc1 28951709 DKRVVZCXRBUGBO-OGAOFSLMSA-N 315.442 4.797 30 1 DJEF C=C[C@@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)OC2)C[C@@H]1C(=C)C 32298801 DAVHDEXYPFPIDG-MMTROXRISA-N 304.474 4.657 30 1 DJEF CCCCCCCCc1ccc(CC[C@@H](N)CCC(=O)O)cc1 36178154 UUODWPRHRNIITI-LJQANCHMSA-N 319.489 4.714 30 1 DJEF in-vivo N#Cc1cc(Cl)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1 586883015 FFQLIFIZSCBBOC-RSLFNQERSA-N 311.816 4.556 30 1 DJEF COc1cccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c1 587631087 WZLWFVXRLTWMOK-UHFFFAOYSA-N 300.720 4.508 30 1 DJEF C/C=C/[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 26736957 HMWVXXOYSTWBTG-IRJUGUBVSA-N 312.453 4.644 30 1 DJEF C=CCc1cccc2nc(CSCc3ccsc3)[nH]c12 587026843 YPAWJUBLXYQNAN-UHFFFAOYSA-N 300.452 4.786 30 1 DJEF Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)cc2)cc1 1857593674 AIHSCPWWIKUELS-FYJGNVAPSA-N 314.344 4.951 30 1 DJEF CC[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356452353 MZRQDJIOSWSMMU-TWKNJJFGSA-N 316.485 4.515 30 1 DJEF CC(=CCO)CC[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C=O 2356530511 OGLNPIKVWZHWNL-ZGXWSNOMSA-N 304.474 4.683 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@H]12 2356540498 ZXXHCWXJZHTVAF-JYJIFUJCSA-N 318.457 4.616 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@H]1C3=COCC=C3C(=O)C[C@H]12 2356702588 LCPCOYAWAZKYNX-IXWMLOJYSA-N 300.442 4.659 30 1 DJEF C=CCc1cccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12 586898071 LAOSTBFQMSZYBV-UHFFFAOYSA-N 304.393 4.543 30 1 DJEF N#Cc1cccc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c12 587153144 MAKBTPDEEPATEL-UHFFFAOYSA-N 313.335 4.908 30 1 DJEF CCCCCCCC[C@@H]1CC2=C(O1)c1ccccc1C(=O)C2=O 1857616761 DSBNSQJWWAMPTP-CQSZACIVSA-N 312.409 4.703 30 1 DJEF C=C1[C@@H](Cc2occc2C)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 15167762 RHGPNSHMEJUHGA-CIWUYKSXSA-N 302.458 4.900 30 1 DJEF biogenic C=CCc1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900821 FLYRVPUSOFOCPO-UHFFFAOYSA-N 324.383 4.951 30 1 DJEF CCCCCCC=C[C@@H]1C=CC(=O)[C@@H]1CC=C[C@@H]1CCC(=O)O1 2356428037 VEGRLDHKUHAFHZ-KZNAEPCWSA-N 316.441 4.536 30 1 DJEF O=C(/C=C\N(O)Cc1ccccc1)c1c(Cl)cccc1Cl 100642377 SUNOVYZCRWJEJP-KTKRTIGZSA-N 322.191 4.581 30 1 DJEF C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@]3(C)O)[C@@]2(C)CCC(=O)C=C12 2356304611 VIOHBAKRYSSFFE-IGZRDEFOSA-N 316.485 4.515 30 1 DJEF CC1=CC[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)O)[C@H]3CC[C@]2(CC#N)C1 45387821 FHXVTNZYELINAI-UFHDJZAFSA-N 315.457 4.934 30 1 DJEF C/C(=N/O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 299871386 YISFYHHZOGXGCD-UUYOSTAYSA-N 303.365 4.631 30 1 DJEF C=CCCCCC[C@@H](O)[C@H](CC=CCC=CCC)OC(C)=O 2356587204 BTOBLOUJOCZMHY-MOPGFXCFSA-N 308.462 4.718 30 1 DJEF CC1=C[C@H](O)CC(C)=CC[C@@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1 2356640566 HQCVRJOFBONDTQ-ILZDJORESA-N 302.458 4.602 30 1 DJEF COc1cc2c3c(ccc(-c4ccccc4)c3c1OC)C=CC2=O 15112728 CKZPJNJRYRLITF-UHFFFAOYSA-N 316.356 4.734 30 1 DJEF biogenic C=C1C[C@@]23CC[C@@H]4[C@@](C)(C(=O)O)CCC[C@@]4(C)C2=CC[C@@H]1C3 32271771 RJIPNPHMQGDUBW-RNEXODBNSA-N 300.442 4.960 30 1 DJEF C=C[C@@](C)(CCO)[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 238753458 OYXOORHSNLBNGT-HHUCQEJWSA-N 308.506 4.555 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(-n2cccc2)c1 587905021 HSUDYLZGGVPKBG-UHFFFAOYSA-N 307.780 4.539 30 1 DJEF CCCCCC[C@H]1[C@@H](CO)C[C@H]2CC3=C(C)C(=O)C[C@]31C2(C)C 2356358347 ZMYXZEXZPSFFAN-MXTNKPTQSA-N 318.501 4.907 30 1 DJEF C=C1C[C@]2(CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)C[C@H]1CCC2=O 14694314 SFJNAVQAJIAZPT-XNFNUYLZSA-N 304.474 4.659 30 1 DJEF biogenic,in-vitro C[C@H](Oc1ccc(C#N)cc1)c1nc2cc3ccccc3cc2[nH]1 587189865 GCJQOQUUQPJFGX-ZDUSSCGKSA-N 313.360 4.728 30 1 DJEF C=C[C@@](C)(O)CCC=C(C)CCC=C1CC(=O)O[C@@H]1C=C(C)C 2356416054 GRQAMCPLRSKENZ-UYAOXDASSA-N 318.457 4.638 30 1 DJEF CO[C@]12CC(=O)C(C)=C1C[C@]1(C)CC[C@H](C(C)C)[C@@H]1C[C@H]2C 2356439671 ZGZFHKWNKILOSS-FTDAXETJSA-N 304.474 4.779 30 1 DJEF C=CC[C@H]1c2c(cccc2OC)CC[C@H]1N(CCC)CCC 27758644 UHNVTKKSOVHIOE-QZTJIDSGSA-N 301.474 4.792 30 1 DJEF Cc1ccc(Oc2ccccc2/C(=N/O)NC2CCCCC2)cc1 72184831 APSNZRFJEIUVBQ-UHFFFAOYSA-N 324.424 4.845 30 1 DJEF N#Cc1cc2ccccc2nc1-c1c[nH]c2ccc(Cl)cc12 73295447 GMZRGJLPEPNABE-UHFFFAOYSA-N 303.752 4.908 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12 238765992 GUSAEAVUMKCIQK-GXPRELNASA-N 302.458 4.842 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cccnc2)c1 587904237 GAYNUAROAJGARD-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF COC1=Cc2c(ccc3ccc(OC)c(-c4ccccc4)c23)C1=O 15119328 UUPYUGFZHQOKDW-UHFFFAOYSA-N 316.356 4.699 30 1 DJEF CC(C)/N=C1\S/C(=C\c2ccccc2)C(=O)N1c1ccccc1 49112454 UKTGTQHPUPYVQH-CJGMICOPSA-N 322.433 4.572 30 1 DJEF COc1ccc(/C(O)=C/C=N/c2ccc(Cl)cc2)cc1OC 104700274 YRSLIDFRMQAPJX-SUQUQSPJSA-N 317.772 4.659 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=O)C[C@H]1O 238738120 BUUBMCADQUVUHZ-XCJLJZCSSA-N 316.485 4.826 30 1 DJEF CCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 299859457 HYBDMAYUNDWCGQ-UHFFFAOYSA-N 322.445 4.792 30 1 DJEF CCC[C@H](C)[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502261 FJYYXBRPFSCUKR-VBKZILBWSA-N 311.425 4.619 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C)ccc2n1 587913247 LAEAKWJGHILIBC-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(SC)c(C)c1 587919019 FPXDRQMXTKXONP-UHFFFAOYSA-N 302.826 4.779 30 1 DJEF N#Cc1cccc(-c2nc(Nc3ccccc3)c3ccccc3n2)c1 4258565 OWAZUEARTHMRNV-UHFFFAOYSA-N 322.371 4.912 30 1 DJEF COc1ccc(/C(=N/c2ccccc2)Nc2cccc(O)c2)cc1 96914210 ICSIUAMFCMUSHI-UHFFFAOYSA-N 318.376 4.591 30 1 DJEF CC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356417271 WPYJZLXFDIBWTK-NBUKQQEXSA-N 316.485 4.515 30 1 DJEF CC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(C#N)c1N 27871068 PPZFQVAVEPRVPH-UHFFFAOYSA-N 312.372 4.677 30 1 DJEF CCCCCCCCC[C@H]1C/C(=C\Br)OC1=O 43335360 DDFZBWZDRUXNOF-OWRWYXLESA-N 303.240 4.927 30 1 DJEF CC(C)/N=C(S)\N=N/c1c(O)[nH]c2ccc(C(C)C)cc12 102664579 QDRMADZJYIYBQQ-HNENSFHCSA-N 304.419 4.775 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)c(F)cc3[nH]2)cc1 587964893 DXCRFNJTXZUFND-SREVYHEPSA-N 314.747 4.560 30 1 DJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1[C@@H](CC)CCOC 2356485813 UFSBKIDLLGCBLW-VBYALHQYSA-N 322.489 4.913 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=C(O)COC1=O 2356569608 OEKNHOLIWSBXIC-MDYRTPRTSA-N 316.441 4.710 30 1 DJEF CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=C[C@@H]2O[C@@H]2C(C)=C[C@H]1O 2356792192 JLMCVINHMCVSJD-MVBLQPKNSA-N 304.474 4.800 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1 34203496 MONXCRDSDZQGGT-DWIKVQACSA-N 306.490 4.715 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@@](C)(CCc3ccoc3)[C@H](C)CC[C@@]12C 238752594 SFLYEWVKFHGVIX-SBUWESJJSA-N 302.458 4.982 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccsc1C(F)(F)F 587914794 NXQOQAZBRLDQLZ-UHFFFAOYSA-N 316.731 4.829 30 1 DJEF CC(C)=CCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32 2021078 DSVUOBIQVPVZST-UHFFFAOYSA-N 308.377 4.609 30 1 DJEF biogenic CCCCCCCCCCN[C@H]1CCc2cc(O)ccc2C1 42964911 DPZNGUAVFIPBGZ-IBGZPJMESA-N 303.490 4.980 30 1 DJEF C=C1C[C@]23C=C[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 85956208 CZTZKVUEUYRGFD-ANOHPKFUSA-N 300.442 4.816 30 1 DJEF in-man CCO/N=C/COc1ccc(Oc2cccc(Cl)c2)cc1 98083770 YCCGSNINHZTAKE-VCHYOVAHSA-N 305.761 4.533 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Cl)cc1C 587915155 JNJDSKZWSYCOTR-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF CC1=C2C[C@H]3C[C@H](CO)[C@H](C)[C@@]2(CC1=O)[C@@]3(C)C1CCCCC1 2356363149 HZMIMSRVQGMDPS-ZWRCPRFYSA-N 316.485 4.517 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]2CC1 2356732756 UOOSOJLICIHJEA-RNQOJCNYSA-N 302.458 4.842 30 1 DJEF C=C(C)[C@@H]1C/C=C(/CO)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1 49017732 IARQGWSRSWYGLX-HHZYLZNASA-N 304.474 4.946 30 1 DJEF C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccccc1)N[C@H]2c1ccccc1 299811585 HUXVXDBDSQREEC-PRYIAKKMSA-N 320.436 4.709 30 1 DJEF COc1ccc(/C=C/C(=O)c2coc3ccc(Cl)cc23)cc1 587276790 WEUBXNMVTGFWGO-XBXARRHUSA-N 312.752 4.991 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)CC=CC(C)(C)O 2356498897 MCEQOVLXWRHACQ-SQIBXOBRSA-N 304.474 4.634 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C=O)CC[C@]2(C)C(C)=CCC[C@@H]21 2356530509 OGLNPIKVWZHWNL-VNTMZGSJSA-N 304.474 4.683 30 1 DJEF CCCCCCCCCCCC1=C(O)C(=O)C(C)=C(OC)C1=O 2356561610 CDDKSONWZHIULL-UHFFFAOYSA-N 322.445 4.792 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)C[C@@]2(C)C(=O)O 2356654759 JHPRIWZCNRYXGI-LCLWPZTBSA-N 316.441 4.551 30 1 DJEF C=CC(C)(C)[C@@]12CCN(C)[C@H]1N(CC=C(C)C)c1ccccc12 2356788521 CEIMOFSBIPXHIA-PZJWPPBQSA-N 310.485 4.584 30 1 DJEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 84653721 LNWOKEZJIRLIDO-FCFWMCEOSA-N 320.473 4.567 30 1 DJEF CCCCCCCCN1CC[C@@]2(C1)O[C@H](OC)c1ccccc12 261155387 PVYPOQGJHDQGBC-PMACEKPBSA-N 317.473 4.623 30 1 DJEF CC=C(C)C(=O)OCC(C)=C1C(=O)C=C2CCCC[C@]2(C)[C@@H]1C 2356457682 YPOGBSDXKYJUTE-FOIQADDNSA-N 316.441 4.538 30 1 DJEF CC(=CCO)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356597035 RYPCTVVIBCANOP-YVWKXTFCSA-N 304.474 4.683 30 1 DJEF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@]2(C)O[C@@H]2CC1 2356528668 DAAUGGLPOJTNDZ-ZSXHRAQDSA-N 302.458 4.986 30 1 DJEF C=C[C@@](C)(O)CCC=C(C)CCC=C1C[C@H](C=C(C)C)OC1=O 2356661006 PWVATQFEMUUBJD-AZUAARDMSA-N 318.457 4.638 30 1 DJEF C=C(CC[C@@H]1C(=C)CCCC1(C)C)[C@@H](O)CCC(C)=CCO 2356689635 RCJPBQXKRJHRGW-MOPGFXCFSA-N 306.490 4.785 30 1 DJEF CCc1cc(Cl)ccc1C#Cc1cc(Cl)ccc1OC 587899489 BKSBRWLNILHUQW-UHFFFAOYSA-N 305.204 4.964 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CC(=O)OC1 2356496918 SEVXQMKIMRAPOK-HLIPFELVSA-N 300.442 4.825 30 1 DJEF C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)/C=C/C(C)(C)O 238777443 HFOYWBKBWBSCMJ-OXOSNATJSA-N 302.458 4.602 30 1 DJEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 299813065 RJKFOVLPORLFTN-JRBOJVLQSA-N 314.469 4.724 30 1 DJEF C=C[C@@](C)(O)CC[C@]1(O)C(C)=CC[C@@H]2C(C)(C)CCC[C@]21C 85992104 CCFOZCBUPHBZMK-AFYVEPGGSA-N 306.490 4.617 30 1 DJEF C=CC[C@@H](C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586991157 KKNSYXVYJKSWCA-GFCCVEGCSA-N 315.372 4.831 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](O)C=C(C)[C@@H](O)C1 2356485433 GNHCOOWDEKAJLG-AABGKKOBSA-N 304.474 4.704 30 1 DJEF C=C1CCC=C(C)C[C@H](O)[C@H]2C(C(C)(C)O)=CC[C@]2(C)CC1 2356802619 SMJGGEBBGUMUQC-NSHGMRRFSA-N 304.474 4.537 30 1 DJEF CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@H]3CC[C@H](C)[C@]2(O)CC1=O 15248875 UHLQGMSCOUMZFU-UIGPTYSNSA-N 304.474 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2ccc(C)nc12 587911318 DJSFIYDCRRBPBC-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=C1CC[C@@H](C(C)C)C=C[C@@](C)(O)CC=C[C@@]2(C)CC[C@H]1O2 2356427228 SOCRUWBAQPJTHY-ZRNYENFQSA-N 304.474 4.800 30 1 DJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)NO)CCC[C@@]23C)C1 27641803 HEFVETXYFDNJSY-WNBBLEAESA-N 317.473 4.627 30 1 DJEF CCCCCCCCCCCC(=O)OCCC[n+]1ccccc1 43380003 WQUCGHFCFJZXNG-UHFFFAOYSA-N 320.497 4.828 30 1 DJEF O=C1C[C@H](c2ccc(Cl)cc2)CC2=Nc3ccccc3NC=C12 103683240 HDNYSBPXZYQIPB-CYBMUJFWSA-N 322.795 4.869 30 1 DJEF CC/C=C\C=C1/C(=O)C=C[C@@H]1CCCCCCCC(=O)OC 238739943 DBGHMVTUIZIOCE-XMYKTDCHSA-N 304.430 4.538 30 1 DJEF C=CCc1cccc2nc(CCCCc3cccc(O)c3)[nH]c12 586895931 DTXJJSIYJNSDOO-UHFFFAOYSA-N 306.409 4.562 30 1 DJEF CCC[C@H](C)[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502269 FJYYXBRPFSCUKR-XOBRGWDASA-N 311.425 4.619 30 1 DJEF N#Cc1ccc(-c2cccc3nc(O)nc(-c4ccccc4)c23)cc1 1772630732 OOIYEDKSVFYVGX-UHFFFAOYSA-N 323.355 4.541 30 1 DJEF C=C1CC/C=C(\C)C/C=C2/[C@H](C(C)C)C(=O)C[C@@]2(C)CC1=O 238756177 AOGLMAUPEFEKHF-GLBDIRDNSA-N 300.442 4.810 30 1 DJEF C=C1C[C@@]23C=C[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 257402120 CZTZKVUEUYRGFD-SHAPNJEPSA-N 300.442 4.816 30 1 DJEF endogenous,in-man O=C1C[C@H](c2ccccc2)CC(O)=C1SC1CCCCC1 299825691 FECMCAMNQXKRAT-CQSZACIVSA-N 302.439 4.969 30 1 DJEF Cc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCC4)c2c1 653916002 QBIFNSOULKEMFP-UFFVCSGVSA-N 305.406 4.649 30 1 DJEF COc1ccc(C)cc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 36389326 RGXBKUAGZYNSKC-OAHLLOKOSA-N 310.368 4.673 30 3 DJEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3CC[C@@]2(C)O1 238771113 POQLUTMXUBSNEN-FMPVVUMJSA-N 320.473 4.808 30 1 DJEF C=C1CCCC(C)(C)[C@@H]1CCC(C=COC(C)=O)=COC(C)=O 2356460818 KWZKJJBRAGTOKZ-GOSISDBHSA-N 320.429 4.673 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CC=O)OCC3=CC[C@@H]12 2356607785 QKRLSTXWVJGMCS-PIKOESSRSA-N 304.474 4.923 30 1 DJEF C/C(=N\Nc1nc2ccccc2s1)c1ccc2ccccc2n1 5831290 YNGWHJOBGXTPJZ-CIAFOILYSA-N 318.405 4.681 30 1 DJEF CCCc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O 73198580 KTOZKUUBYLAKTM-UXBLZVDNSA-N 316.784 4.600 30 1 DJEF O=[S@](c1ccccc1)[C@H]1O[C@H]1c1ccc(-c2ccccc2)cc1 261183093 WMQZXFFCVVWIGR-MIZPHKNDSA-N 320.413 4.559 30 1 DJEF C=CCC[C@]1(c2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3 587534738 XYFKPVPFNXTBQA-OAQYLSRUSA-N 322.404 4.985 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(SC)cc1F 587916811 VLTYDNJXZGWDTR-UHFFFAOYSA-N 306.789 4.609 30 1 DJEF C=CCc1c(OCCCNC(C)C)ccc2c1[nH]c1ccccc12 1903499 UQDMMPHZGIOABI-UHFFFAOYSA-N 322.452 4.817 30 1 DJEF in-vitro COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)s1 587915567 XTTJBWUBRROTEN-UHFFFAOYSA-N 316.731 4.829 30 1 DJEF CCCCCCCCCCN[C@H]1CCc2cccc(O)c2C1 42964920 HLNJXKSOIOVDRC-SFHVURJKSA-N 303.490 4.980 30 1 DJEF CCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@H]1O 85966518 KBHLNNQHHPFDSG-TUEARFBRSA-N 310.478 4.920 30 1 DJEF CC(C)=CC(=O)/C=C(\C)[C@H]1CCC=C(C)[C@H]1C(=O)C=C(C)C 144305638 GRNCYISFIYONAW-TYQNEONJSA-N 300.442 4.976 30 1 DJEF CCCCCC#CC[n+]1ccn(CCCCC[Si](C)(C)C)c1 195349787 HKMXHUGSNOZISI-UHFFFAOYSA-N 319.589 4.868 30 1 DJEF C=C(C)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@@]2(C)O 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CC1=CC(=O)[C@]2(C)CC(=O)[C@@H](C(C)C)[C@H]2CCC(C)=CCC1 2356562947 KPAMHMMBEADFDP-LSTHTHJFSA-N 302.458 4.890 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@H](O)C1 2356580531 WRTAVCMHCGQYIV-YSTOQKLRSA-N 304.474 4.944 30 1 DJEF C[C@]12CCC(=NO)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=NO)CC[C@H]12 2356681463 VSOSHXRSNPGDSE-BMKSAUJBSA-N 318.461 4.690 30 1 DJEF C=C(C)[C@H]1CCc2c(ccc(O)c2C(C)C)[C@@]1(C)CCC(=O)O 15217404 SRUGYZYADHCSKZ-QRWLVFNGSA-N 316.441 4.777 30 1 DJEF biogenic C=CCC1=C(O)C(=O)c2c(c(C)cc3c(C)c(C)ccc23)C1=O 34304892 CYTXOCMWCXYAKS-UHFFFAOYSA-N 306.361 4.532 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=CC(=O)C=CC1=O 42877788 ZRLCSLPEEURTPE-QFUCXCTJSA-N 312.453 4.810 30 1 DJEF O=Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1 66259546 AEHMGHZFYICHCR-VMPITWQZSA-N 305.160 4.702 30 1 DJEF C=CCN(Cc1coc(-c2ccc(F)cc2)n1)c1ccccc1 72183932 XSOKKQPQSQAOBQ-UHFFFAOYSA-N 308.356 4.673 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@H]1CC(=O)C1=C[C@@](C)([C@H]3CO3)CC[C@@H]12 96903013 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C/C(N=Nc1ccccc1O)=N\Nc1nc2ccccc2s1 299849557 CHAMCTJXLJYKKS-JBOFOUQCSA-N 311.370 4.531 30 1 DJEF C=CCc1cccc2nc(C3(c4ccc(C)c(OC)c4)CC3)[nH]c12 587926542 ISMGWMGXCJTGPQ-UHFFFAOYSA-N 318.420 4.688 30 1 DJEF C=C1C=Cc2ccc(OCC=C(C)CC[C@@H]3OC3(C)C)cc2O1 2356507414 VFPWHUVZUJKZLR-IBGZPJMESA-N 312.409 4.889 30 1 DJEF CCCCCCCNc1nc(C)cc(NC2CCCCC2)n1 49756160 ONHVQNKXEUXRSF-UHFFFAOYSA-N 304.482 4.912 30 1 DJEF CCCCCCCc1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200828787 PANOYSXKLUREFQ-UHFFFAOYSA-N 310.397 4.560 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(OC=C[C@@]3(O)C(C)(C)CCC[C@]23C)O1 2356389404 UGKNFEHFTHPYCN-CJSSEVFESA-N 320.473 4.565 30 1 DJEF C=C1CCC=C(C)CCC2=C(C(C)C)C(=O)C[C@]2(C)C[C@H]1O 2356415029 XVLUZPKWCBLGKQ-XLIONFOSSA-N 302.458 4.746 30 1 DJEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@@]34O[C@]23CCC(=C)C4(C)C)C1 2356474375 OXMXRSUILKJLIR-FHZOWUJFSA-N 316.485 4.634 30 1 DJEF C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CCC[C@@H]12 35929951 DOTIAKJHFPZUKI-YZIUBNRHSA-N 324.464 4.936 30 1 DJEF CCCCCCCCc1c(C)[nH]c(C)c(Br)c1=O 48307282 COFPTFMRGOCMRU-UHFFFAOYSA-N 314.267 4.657 30 1 DJEF CCCCCCCCSC1=Nc2ccccc2S1(=O)=O 72106606 XPRZDMMPPWLDNA-UHFFFAOYSA-N 311.472 4.555 30 1 DJEF C[C@@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CCC2=O 1857542166 MRGZILIKEDFESE-UNVVTRJASA-N 320.860 4.654 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@H]1C=C[C@@H]1CCCCCCC(=O)O1 2356798731 SUZKWDOFAOAZEF-FHWLQOOXSA-N 318.457 4.879 30 1 DJEF CC(C)[C@@H]1C(=O)C2=C(C[C@@H]1O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 2356378235 BRFBJSONCDIBSV-PFRQMTDMSA-N 304.474 4.515 30 1 DJEF C=C1CCC=C(C)C[C@@H](O)C2=C(C(C)(C)O)CC[C@@]2(C)CC1 2356607931 WPTZTZBRNZZGLM-YLJYHZDGSA-N 304.474 4.682 30 1 DJEF N#Cc1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12 82155138 RGYUSOFVBUIIIT-UHFFFAOYSA-N 315.763 4.975 30 1 DJEF C=C1C[C@@H]2[C@@H]1CC=C1[C@@H]2CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C 2356498106 JAYSLIUPIQCTML-DRXPPAGNSA-N 300.442 4.816 30 1 DJEF O/N=C(\NCC1CCCCC1)c1ccccc1-c1ccccc1 72182299 BAASQSJEWMYWAK-UHFFFAOYSA-N 308.425 4.659 30 1 DJEF C=C(O/C=C/C(=O)c1ccc(OC)cc1)c1ccc(Cl)cc1 89469626 UZVIFRPNTZSHCV-VAWYXSNFSA-N 314.768 4.733 30 1 DJEF C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 96086288 LNWOKEZJIRLIDO-YDQXQCNRSA-N 320.473 4.567 30 1 DJEF C/C(=C\CO)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C 238768594 HGMGJEFSKVQLJY-IVFAMBKISA-N 306.490 4.715 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2sc(N)cc2c1 587920686 KQAQIRHVVITHAD-UHFFFAOYSA-N 313.809 4.545 30 1 DJEF C(#Cc1nc2ccc(OCc3ccccc3)cc2[nH]1)c1ccccc1 587953920 XCQCTWHHXUDYJR-UHFFFAOYSA-N 324.383 4.542 30 1 DJEF Cc1cccc2nc(N/N=C/c3cc4ccccc4[nH]3)sc12 1772618455 FZOCALMWHVAYFV-VCHYOVAHSA-N 306.394 4.532 30 1 DJEF CCCCCCCCCCCCCCC=COC[C@H](O)CO 2356609983 CBTIUALKZHXQNM-LJQANCHMSA-N 314.510 4.961 30 1 DJEF N#Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 64491776 NTOUFSOFCXQMKV-UHFFFAOYSA-N 310.426 4.804 30 1 DJEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587645641 GCSGBEVGTAUYHX-SNVBAGLBSA-N 309.300 4.509 30 1 DJEF C=C[C@@](C)(O)C[C@H](C=C(C)CCC=C(C)C)OC(=O)C=C(C)C 2356772571 CAHGMSYLSRIZSJ-AZUAARDMSA-N 320.473 4.884 30 1 DJEF O=C(/C=C/c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2 73197031 SIVJSEABURNUQD-AATRIKPKSA-N 321.159 4.618 30 1 DJEF C[C@]12CCC[C@H](/C1=N\O)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169340780 HUXVXDBDSQREEC-QGOHXYDVSA-N 320.436 4.709 30 1 DJEF Cc1cccc(C(=O)[C@H]2O[C@H]2c2ccc(-c3ccccc3)cc2)c1 169705245 UCDRONQWQOCONA-FCHUYYIVSA-N 314.384 4.985 30 1 DJEF C/C1=C\C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C/CC1 195303223 NPSBLVCLWPSNIZ-SAVWJPAQSA-N 304.474 4.944 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(SC)c1 587919220 IYBSNUVIUVRGAR-UHFFFAOYSA-N 302.826 4.779 30 1 DJEF CCCCCCC[C@H]1NCC(C)(C)c2ccc3c(c21)OCO3 963390374 IOOFRERBKXPHTI-OAHLLOKOSA-N 303.446 4.698 30 1 DJEF C[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]1(C)CC(=O)c1ccoc1 2356854237 RMZUOIQVOIREPM-GLMOOOCBSA-N 316.441 4.862 30 1 DJEF O=C(/C=C/c1ccc2ccccc2c1)c1ccc(-n2ccnc2)cc1 82156607 UIEJGKRNHMXGOM-WUXMJOGZSA-N 324.383 4.922 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@H]12 102065040 DAAUGGLPOJTNDZ-YLMLULSTSA-N 302.458 4.986 30 1 DJEF C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 238747104 CIDFXDBSTSSVAA-ARXITZDXSA-N 304.474 4.944 30 1 DJEF Cc1cc([C@H]2NCCc3cccc(-c4ccccc4)c32)ccc1C#N 962662078 BZJSUSOXKJYQES-HSZRJFAPSA-N 324.427 4.769 30 1 DJEF C=C1C[C@@]23C=C[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 257402117 CZTZKVUEUYRGFD-FTQUJXNBSA-N 300.442 4.816 30 1 DJEF endogenous,in-man Cc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1C 586900984 HFKOPRGSFWTBAT-UHFFFAOYSA-N 312.372 4.840 30 1 DJEF N#Cc1cccc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c12 587055563 VDKARGSTBLMFGE-BQYQJAHWSA-N 314.175 4.912 30 1 DJEF C=CC[C@@H]1CCCC[C@]12CC(=O)c1ccc(O)c(CCC)c1O2 587485513 VOZKGHLGYDFRCR-VLIAUNLRSA-N 314.425 4.815 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C)N=O)c(F)c1 587916952 ZIFVMHIOUFIIGF-NSHDSACASA-N 317.747 4.715 30 1 DJEF Cc1ccc(C(=O)/C=C/c2nc3ccc(Cl)c(C)c3[nH]2)cc1 587969066 YNTTWKITPDTHHG-MDZDMXLPSA-N 310.784 4.729 30 1 DJEF CC(C)=CCCC1=COC2=C(C)C(=O)/C(=N\O)c3c(C)ccc1c32 653717486 RKWNCBXLMQXVEL-UZYVYHOESA-N 323.392 4.605 30 1 DJEF CC(=O)C1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]32)C1 2356430928 WMGRPBXJTKDUHJ-FAXLKHNMSA-N 316.485 4.515 30 1 DJEF CCCON=C1CCCCCCCCCCC(=O)NCCC1 472799926 RIDILXJDPSBBQW-UHFFFAOYSA-N 310.482 4.580 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1SC 587916977 VDYATAFYLPGVPQ-UHFFFAOYSA-N 306.789 4.609 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC=C(C)[C@H](O)CCC(C)=CCO 2356392101 OYWXIDXYJOXDPL-RBUKOAKNSA-N 306.490 4.785 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@@H](O)C=C(C)[C@H](O)C1 2356485436 GNHCOOWDEKAJLG-VAMGGRTRSA-N 304.474 4.704 30 1 DJEF CCC[C@H](C)C[C@@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1 2356511552 KZLGFUZEKMOLGG-MNVSYLFESA-N 320.473 4.923 30 1 DJEF C=C[C@]1(C)CC(=O)[C@@H](C(=C)C)[C@@H]1C=C(C)CCC(=O)C(C)C 2356663303 AJYXFWSQBPIZLT-FFZOFVMBSA-N 302.458 4.912 30 1 DJEF N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1 95588602 WCWZVEVUQRILIT-UHFFFAOYSA-N 318.401 4.510 30 1 DJEF Cc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1 103168488 YTWPBIRBABDJAN-FGZHOGPDSA-N 314.384 4.985 30 1 DJEF CCCCCCCCC[C@H](C)c1cnc2nc(O)nc(O)c2c1 587562008 NMJZPWIZAGUGSC-ZDUSSCGKSA-N 317.433 4.680 30 1 DJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356396818 WZOZVXFTOYPKBM-JSFADZTLSA-N 320.473 4.567 30 1 DJEF C=C[C@H](C)CC[C@@]1(O)[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356415459 LYXZAXWHUMPCJF-KRFUXDQASA-N 308.506 4.697 30 1 DJEF CC=C(C)C(=O)OCC1=CC(=O)[C@@H]([C@H](C)CCC=C(C)C)CC1 2356712153 RMUSHFWFLYHHNI-SJLPKXTDSA-N 318.457 4.784 30 1 DJEF CC(=CC=CC(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@H]12 2356735064 UDVZMOTUBCVGTA-YQXATGRUSA-N 304.474 4.634 30 1 DJEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@@H]12 2356751019 IJDJHXMCFATKAA-SIRBJWHBSA-N 304.474 4.634 30 1 DJEF C/C1=C\[C@@H](O)C/C(C)=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC1 32296563 HQCVRJOFBONDTQ-BZVGYOAPSA-N 302.458 4.602 30 1 DJEF biogenic,in-vitro COc1cccc(-c2csc(N/N=C3\CCCC[C@H]3C)n2)c1 62224542 TXFHMWOTRVTEOD-WGBIJJAVSA-N 315.442 4.797 30 1 DJEF N#CCCCCn1c(C(=O)Nc2ccccc2)cc2ccccc21 1772573671 FAVQJDZTJQFGLL-UHFFFAOYSA-N 317.392 4.587 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)/C(C)=C/CO 1857539860 QEINKEQYIOQOSV-KIPBOJIMSA-N 304.474 4.683 30 1 DJEF CC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@@]3(C)O[C@H]3CC1)C2(C)C 2356644921 YBDSELNXKDAMQU-VDWQKOAOSA-N 306.490 4.858 30 1 DJEF CCCCCCCCCCN[C@@H]1CCc2ccc(O)cc2C1 42964913 DHWBTNQLQGXOGW-LJQANCHMSA-N 303.490 4.980 30 1 DJEF C/C1=C/C(=O)C/C(C)=C\CC(=O)/C(C)=C\[C@H]2[C@@H](CC1)C2(C)C 238785574 WXNGUMYXVIWRMY-HGUZOQMRSA-N 300.442 4.810 30 1 DJEF CN(C)c1ccc(/C=C/C=C/C(=O)c2ccccc2Cl)cc1 1772626414 GMVUFMLDRRKXRO-ASVGJQBISA-N 311.812 4.858 30 1 DJEF Cc1ccc(/C=C/C(=O)c2nccc3c2[nH]c2ccccc23)cc1 1857757547 DHWIIVUCDUGZBA-ZHACJKMWSA-N 312.372 4.921 30 1 DJEF CC1=CC(=O)C[C@]2(C)CC[C@@H]([C@H](C)CC(=O)CC(C)C)C[C@@H]12 14679142 KSTIKZQCKBKJKQ-NLCWTHGUSA-N 304.474 4.970 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)CCC3 587907842 VIPZSKAPVUENKD-UHFFFAOYSA-N 321.807 4.718 30 1 DJEF Cc1cc(C)c(N=C2CCCN2Cc2ccccc2)c(C#N)c1 261103268 GXANNVSIWMCUOM-UHFFFAOYSA-N 303.409 4.501 30 3 DJEF CC[C@H](C1=C(O)OC2(CCCCC2)CC1=O)c1ccccc1 6412045 AGHVKOYOAZXYOP-HNNXBMFYSA-N 300.398 4.642 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@](C)(C=O)CCC[C@@]21C 6616916 QMRLEXVAVRHWSE-HOJAQTOUSA-N 300.442 4.725 30 1 DJEF biogenic C=C[C@]1(C)CC(=O)C2=C(C1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C 14485470 UDVYNNUMZDSKNV-VDGAXYAQSA-N 300.442 4.644 30 1 DJEF biogenic C=CCN(Cc1coc(-c2cccs2)n1)C1CCCCC1 72183870 RGBPIMDMMPAGKE-UHFFFAOYSA-N 302.443 4.724 30 1 DJEF C[C@@]12CCC(=O)C(Cl)=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12 253664170 MRGZILIKEDFESE-XOBRJEKQSA-N 320.860 4.654 30 1 DJEF CCCCCCC[C@@H]1NCC(C)(C)c2ccc3c(c21)OCO3 963390373 IOOFRERBKXPHTI-HNNXBMFYSA-N 303.446 4.698 30 1 DJEF O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(O)cc1O 1911582666 MJKZLNLDGFAJIN-MDWZMJQESA-N 316.356 4.661 30 1 DJEF C=C[C@](C)(O)CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)CCC[C@@]21C 2356551100 QNIUYBRZAVVKNV-CJGGRQNCSA-N 308.506 4.697 30 1 DJEF C=C1CC/C=C(\CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1 169293796 YNKXGNNMIQFXGP-ROVCBEFHSA-N 304.474 4.539 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@@H](C)CCO 685935624 YQBWIXCLEMHBEA-GOKSDJKOSA-N 306.490 4.763 30 1 DJEF biogenic,in-vitro COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)cc(C)c1)CC2 27550876 JDWDQAUGYAWMRV-LICLKQGHSA-N 322.404 4.533 30 1 DJEF CCCCCCCc1cc(CCCC[C@H]2CCC(=O)O2)on1 49881795 DQGZGEWNLRIPHE-INIZCTEOSA-N 307.434 4.606 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)C[C@H](O)CC(C)(C)[C@@H]3CC[C@@]2(C)O1 145459711 YUPMLGNDHOQHCD-FCZHJMSUSA-N 306.490 4.714 30 1 DJEF N#CC[C@]1(C2CCCCC2)CC(=O)c2ccc3c(c2O1)CCCC3 587504662 KNXXCWSZKXRIFN-OAQYLSRUSA-N 323.436 4.763 30 1 DJEF CC1=CC[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2CC[C@]2(C)O[C@H]2CC1 2356396254 GCXSPVMCGBNBTM-CAVMOMJPSA-N 306.490 4.858 30 1 DJEF CC(C)=CC(=O)O[C@@H]1CC[C@@H](C)[C@]2(C)CC(=C(C)C)C(=O)C=C12 14450220 GCDCZNYOCBMTCC-DJKXOVBDSA-N 316.441 4.536 30 1 DJEF biogenic C#CCC1(c2nc3ccc(OC(F)(F)F)cc3[nH]2)CCCCC1 586877906 WDOHJJSTZNXXKX-UHFFFAOYSA-N 322.330 4.687 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@H](O)C(C)(C)O 2356608430 OXLHKFPTAXUBDP-FTEYMNFISA-N 306.490 4.617 30 1 DJEF CC=C(C)C(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1 2356712151 RMUSHFWFLYHHNI-AEFFLSMTSA-N 318.457 4.784 30 1 DJEF COc1ccc(C(=O)/C=C/c2ccccc2)c2c1C=CC(C)(C)O2 84711491 HFSGTXNLYAMAEX-PKNBQFBNSA-N 320.388 4.776 30 1 DJEF C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC=O 85994366 IGGYEFVJKTZVIB-LFZDHENXSA-N 304.474 4.970 30 1 DJEF in-man C=CC[C@H]1C[C@@H]([C@@H](O)c2ccccc2)CO[C@@H]1c1ccccc1 96921338 CHFAXZMFIJIBQC-JSXRDJHFSA-N 308.421 4.690 30 1 DJEF CC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC/C(C)=C\C(=O)O 238748739 SLMFLTPPPXRYHP-HYKMDJFRSA-N 318.457 4.775 30 1 DJEF N#Cc1cc(-c2cnc3cc(-c4ccccc4)ccn23)ccc1F 299855087 AZCFYDBVXVJJRC-UHFFFAOYSA-N 313.335 4.679 30 1 DJEF CCCN1[C@H](C)Cc2ccccc2[C@]1(C)c1ccc(F)c(C#N)c1 963244970 YVJXXNZINVLFHF-VFNWGFHPSA-N 322.427 4.617 30 1 DJEF CCCCCC=CC[C@@H]1O[C@H]1C=C[C@H]1CC=CCCCC(=O)O1 2356441291 MWTCCFSVIGUOIH-QYZOEREBSA-N 318.457 4.879 30 1 DJEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 2356751016 IJDJHXMCFATKAA-APNJTCTJSA-N 304.474 4.634 30 1 DJEF CCCCCCCCOC(=N)NC(=N)Nc1ccc(Cl)cc1 1575912 QPYQKDYKTZRFKJ-UHFFFAOYSA-N 324.856 4.588 30 1 DJEF C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3 45358497 WWLWGSVJCNEFEH-LJQANCHMSA-N 319.448 4.653 30 1 DJEF in-vitro Cc1sc(C#Cc2ccccc2)c(C(=O)c2ccccc2)c1C 1772577889 SAHDNVKLMJHRKM-UHFFFAOYSA-N 316.425 4.996 30 1 DJEF COc1cc2c(cc1C)C(=O)C[C@]1(C)C(C)(C)CCC[C@]13O[C@H]23 2356329434 FANICUPPJYTAOW-MISYRCLQSA-N 314.425 4.617 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]12C 2356499231 YONIQALMYRGWBD-LEAZDLGRSA-N 320.473 4.711 30 1 DJEF CCCCCCCC[C@H](CC)OC(=O)c1cnc(Cl)cn1 43356569 IEHCYLTYQKSGFG-ZDUSSCGKSA-N 312.841 4.816 30 1 DJEF C=C1CC[C@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 85994367 IGGYEFVJKTZVIB-ONSCTEFMSA-N 304.474 4.970 30 1 DJEF in-man COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(C)(C)C)c1 587902335 REUYGEYUYTZFSG-UHFFFAOYSA-N 313.828 4.628 30 1 DJEF C=CCC(C)(C)c1nc2c3cccnc3c3ncccc3c2[nH]1 587954415 SYMGUWINIYQQSE-UHFFFAOYSA-N 302.381 4.513 30 1 DJEF C=C[C@](C)(O)CCC=C(C)CCC=C(C)CC(=O)[C@H]1OC1(C)C 2356476079 ZVENUXRGGULVSM-QUCCMNQESA-N 320.473 4.513 30 1 DJEF COc1ccc(/C(O)=C/C=N/c2cccc(Cl)c2)cc1OC 104700254 GRYWLSLDKJJOSV-UVKJQNLVSA-N 317.772 4.659 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2)cc1 587906476 HHRIBXFJLOIKKK-UHFFFAOYSA-N 307.780 4.539 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CC(=O)OC1 2356496919 SEVXQMKIMRAPOK-MBOZVWFJSA-N 300.442 4.825 30 1 DJEF CCCCC=C(C)C=CC1=C(C)C(=O)CC[C@]1(C)C(=O)OC 2356694062 UOHZIVCKZCCLSH-IBGZPJMESA-N 304.430 4.538 30 1 DJEF C=C(C)CCCC=C1CC[C@H](C)[C@@]1(C)CCC1=CC(=O)O[C@@H]1O 2356788496 CDWBQMZCCZQPGH-RYGJVYDSSA-N 318.457 4.677 30 1 DJEF C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@](C)(C(=O)O)CCC[C@@]21C 43510299 MKABKMLRRKPPCP-FRYIKTPZSA-N 316.441 4.529 30 1 DJEF endogenous,in-man C=CCn1c(-c2ccc(OC)cc2C=C)cc2ccccc2c1=O 72112212 QPOXXYLYRCNOES-UHFFFAOYSA-N 317.388 4.506 30 1 DJEF C=C1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 84713297 HZIPQMQRBXJVNO-KSVKHWKZSA-N 318.457 4.775 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C/C=C(\C)CC=O 238740773 KXZLPQLBTFTJIC-BLNCKKCXSA-N 318.457 4.775 30 1 DJEF Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C#Cc2ccccc2)N3C)cc1 40955214 XDXFJTSHBBHJKC-MYDTUXCISA-N 315.460 4.613 30 1 DJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)[C@H](O)CO 85994312 JWGDMHWEOKDSRU-IHEQNBGGSA-N 308.506 4.555 30 1 DJEF O=C1/C(=C(O)/C=C/c2ccccc2)CC/C1=C\c1ccccc1 101124752 DPIOSQLXIQMSOD-VVWJVVHTSA-N 302.373 4.958 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(C)ccc2ncccc12 587911531 VCVHSSVNRFXERS-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3cc4ccccc4cc3[nH]2)cc1 587966192 SOWFNQBVSZBGDD-KHPPLWFESA-N 312.372 4.921 30 1 DJEF C=C[C@](C)(O)CCC=C(C)C[C@H](C=C(C)C)OC(=O)C(C)C 2356494500 FSIHKFFUYHQELZ-HKUYNNGSSA-N 308.462 4.574 30 1 DJEF Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CC[P+](C)(C)C)O2 13651935 CGZNPABCYYQGEF-GOSISDBHSA-O 309.410 4.698 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)O1 15168574 JICALWDNUXLSSY-DOKOSKEHSA-N 304.474 4.922 30 1 DJEF CC1=CCC[C@@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=CC1=O 72283953 VPRHEJGLNUDEEH-HUJKARHJSA-N 312.453 4.810 30 1 DJEF CO/N=C1\C[C@@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@@H]1C 73196737 MTZAZTZHUHSQCR-LJVXXDKISA-N 322.452 4.718 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CC[C@@H](C)CC=O 100781162 IGGYEFVJKTZVIB-XZEJUNMKSA-N 304.474 4.970 30 1 DJEF endogenous,in-man O[C@H](c1ccccc1)[C@H]1O[C@H]1c1ccc(-c2ccccc2)cc1 221252781 PYUCAQBTSSUIIJ-QHAWAJNXSA-N 302.373 4.527 30 1 DJEF CC=C(C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]12 2356540499 ZXXHCWXJZHTVAF-LBLLVPRASA-N 318.457 4.616 30 1 DJEF Cn1ccc2ccc(C3=CC(=O)C[C@H](c4ccc(F)cc4)C3)cc21 36389322 RHGLJTAILGUVGI-QGZVFWFLSA-N 319.379 4.848 30 3 DJEF C=C[C@@H]1OC(c2ccc(Cl)cc2)=N[C@H]1Sc1ccccc1 28384043 FVDGHPCOVWFGOL-RDJZCZTQSA-N 315.825 4.790 30 1 DJEF O=C(O)CCCN=C(/C=C/c1ccccc1)/C=C/c1ccccc1 103193934 TYMUYMFXAGPUKS-WXUKJITCSA-N 319.404 4.719 30 1 DJEF C=CCc1cccc2nc([C@H]3SCCc4sccc43)[nH]c12 587036596 GZSMGZJVOSVHGB-INIZCTEOSA-N 312.463 4.732 30 1 DJEF C=C[C@]1(C)C=C2CC[C@H](C(=C)C)[C@]3(C)CCC(=O)O[C@H](C1)[C@H]23 2356798074 OVKXICDYTQTPGU-AFKBCAQJSA-N 300.442 4.823 30 1 DJEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)NC)CCC[C@@]23C)C1 27101942 PKQORSMQBGDDOJ-MFZGXCKPSA-N 315.501 4.868 30 1 DJEF O=C(/C(=C/c1ccccc1)c1ccc(O)cc1)c1ccccc1 27554839 GDSQTRDKUOAIIU-HMMYKYKNSA-N 300.357 4.816 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cc(Cl)ccc1OC 587898798 QOBROICCCQLMFO-UHFFFAOYSA-N 321.203 4.605 30 1 DJEF N#Cc1c(/N=C/c2c[nH]c3ncccc23)sc2c1CCCCC2 653887142 RYSSBSDNACCBEM-SSDVNMTOSA-N 320.421 4.516 30 1 DJEF CC1=C2C(=C[C@H](O)[C@H]3C(C)(C)CCC[C@@]23C)C=C(C(C)C)C1=O 2356690401 VQMBKPLOQBBIJU-LRQRDZAKSA-N 314.469 4.602 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(F)cc1Cl 587917029 XJULFMDZJXNBDW-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF CCC[C@@H](c1nc2cc(C#N)cc(Br)c2[nH]1)C(C)C 587955694 UCOIMCKLRWLTNC-LLVKDONJSA-N 320.234 4.737 30 1 DJEF CCCCCCCCCN[C@H]1CCc2c(cccc2OC)C1 42963766 GUOZODCCTYZCRX-SFHVURJKSA-N 303.490 4.893 30 1 DJEF COc1ccc(/C=N/c2cc(C)c(O)cc2C(C)C)cc1OC 95596256 YMMAXXSDJLGDJR-RGVLZGJSSA-N 313.397 4.592 30 1 DJEF C[C@]12CC[C@H]3[C@@H](CC[C@@]4(C)C[C@H](O)CC[C@H]34)[C@@H]1CC[C@@H]2C#N 299847733 CJFPTDAAXNVNFP-UNZHJGKSSA-N 301.474 4.530 30 1 DJEF O=C(/C=C\N(O)Cc1ccc2ccccc2c1)c1ccc(F)cc1 27325504 BXAZEIUQKBZWHS-QXMHVHEDSA-N 321.351 4.567 30 1 DJEF CCCCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C 36126870 QFTVLWSOZNQXAE-NDXORKPFSA-N 315.501 4.887 30 1 DJEF Clc1cccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900625 CEVLXUGXBBHRTH-UHFFFAOYSA-N 318.763 4.876 30 1 DJEF CCc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586900631 CLLXPFITXCCLAN-UHFFFAOYSA-N 312.372 4.785 30 1 DJEF CC(C)Oc1ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2c1 587187463 HSJJGCASAVNIQO-CYBMUJFWSA-N 305.381 4.644 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(C)C)cc1 587905141 MSSGNIVPRODURP-UHFFFAOYSA-N 312.796 4.587 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@@]21C 8681237 QMRLEXVAVRHWSE-RLLQIKCJSA-N 300.442 4.725 30 1 DJEF biogenic CC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1 49877979 IIKVFKAVHHXLRJ-COCDAZLSSA-N 300.442 4.810 30 1 DJEF CC1=CC(=O)[C@]23O[C@@]2(C)CC[C@H]3[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1 59779159 XSTDCUOYLNXBIN-YZOVGUKHSA-N 302.458 4.532 30 1 DJEF CCCCCCCCCCCCC1[S@](=O)CCC[S@]1=O 71295272 MCCWRXWFPQWOFN-PMACEKPBSA-N 320.564 4.525 30 1 DJEF CCCCCCC/C(O)=C/C(=O)/C=C\c1ccc(O)c(OC)c1 238774612 GBNPYIWNMXJEMI-PKBMPLIDSA-N 318.413 4.786 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)c2ncccc2c1 587908576 BTCJNLOZXJYDBV-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF COc1cccc(-c2csc(NN=C3CCC(C)CC3)n2)c1 58568683 RJEHXDQCZWJYOX-UHFFFAOYSA-N 315.442 4.797 30 1 DJEF CCCCCC/C=C\CCCCOC(=O)c1ccc(N)c(O)c1 85432731 VQINXDJJUFXHFW-FPLPWBNLSA-N 319.445 4.828 30 1 DJEF C/C1=C/CC/C(C)=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC1 136491682 KPAMHMMBEADFDP-VGPHSPQHSA-N 302.458 4.890 30 1 DJEF O=C1/C(=C/c2ccccc2)[C@H](NC2CCCC2)c2ccccc21 147152775 JVCALKDFNYKDJS-IAERKFLBSA-N 303.405 4.540 30 1 DJEF C[C@]1(CC#N)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N 299861305 IEVVRZRLNBPVMC-FSGKZVOOSA-N 310.441 4.552 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccccc1OC(C)C 587902514 GLTRBNFAYYUNTM-UHFFFAOYSA-N 300.785 4.536 30 1 DJEF Cc1ccc(C(=O)/C=C\c2nc3ccc(Cl)c(C)c3[nH]2)cc1 587969065 YNTTWKITPDTHHG-KTKRTIGZSA-N 310.784 4.729 30 1 DJEF CC[C@H](c1ccc(Cl)c(Cl)c1)n1c(C#N)c[nH]c1=S 28355973 HEXATJYWSXHWDW-GFCCVEGCSA-N 312.225 4.724 30 1 DJEF O=C(C/C(=N/c1ccccc1)c1ccccc1)Nc1ccccc1 100427825 ZJGCTZFATLFZFS-XDOYNYLZSA-N 314.388 4.836 30 1 DJEF C=C(CO)[C@@H]1CC/C(C)=C\CC/C(C)=C/CC/C(C)=C/[C@@H]1O 195201427 VUIHPHBVTNHHIN-WUTWRXGKSA-N 304.474 4.705 30 1 DJEF CC1=CCC[C@@H]2[C@@](C)(CC[C@H](C=O)CCO)[C@H](C)CC[C@@]12C 238739520 NJXUBJUMGUWYCE-DEPCRRQNSA-N 306.490 4.763 30 1 DJEF COc1cc(OCC=C(C)C)ccc1C(=O)/C=C/c1ccco1 1857744682 WLDOHXIVXCZQFF-VQHVLOKHSA-N 312.365 4.529 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2CC2=C(C)C(=O)O[C@@H]2C=C(C)CCC1 2356379807 ISKFGXBHTRFKOF-GGPKGHCWSA-N 316.441 4.633 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2CC1 2356430968 YAAAQPPNZGJCNT-NIMBFUQJSA-N 306.490 4.858 30 1 DJEF CCCCCC=CC[C@@H]1C=CC(=O)[C@H]1CC=C[C@@H]1CCC(=O)O1 2356634616 IOEBLBXUQYAOAK-KURKYZTESA-N 316.441 4.536 30 1 DJEF O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1 13609382 LUXAHBUKMVESIS-UHFFFAOYSA-N 320.483 4.629 30 1 DJEF in-vivo CONCCCCCCCCCCC#CCCc1cccnc1 14614000 FDHUMRCYITVQLO-UHFFFAOYSA-N 316.489 4.680 30 1 DJEF biogenic CC[C@@H]1CC[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963205335 OIGJZADQJCQTNB-BAGYTPMASA-N 316.448 4.825 30 1 DJEF Cc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1 1772599796 KISYKNFNKIGEAK-FYJGNVAPSA-N 323.827 4.728 30 1 DJEF CC1=CC(=O)[C@]2(C)CC[C@]3(C)CC(=O)C(C(C)C)=C3[C@@H]2CC1 2356746568 DNAOJSASUJOVEF-VHKYSDTDSA-N 300.442 4.644 30 1 DJEF CN(O)CCCCCCCCC#CCCCCc1cccnc1 15266160 USKLJJAATAWJPP-UHFFFAOYSA-N 316.489 4.850 30 1 DJEF biogenic C=C1CC/C=C(\C)CC[C@H]2[C@H]1C[C@]2(C)CC[C@H](O)C(C)(C)O 238750140 OXLHKFPTAXUBDP-LJCLUZMRSA-N 306.490 4.617 30 1 DJEF CCc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c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in-man C=C1CC/C=C(/CO)C/C=C2\[C@H](C(C)(C)O)CC[C@@]2(C)CC1 101718124 YNKXGNNMIQFXGP-PGFRGAQJSA-N 304.474 4.539 30 1 DJEF CCCCC[C@@H]1/C=C\[C@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1 195141892 XVEUTSYMDSLSBX-HILXLMNESA-N 316.441 4.536 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(C)cc12 587911098 IAMGBBVQLAOUAO-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O 2356499230 YONIQALMYRGWBD-IJXRJRJASA-N 320.473 4.711 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)CC=C(C)CC[C@@H](O)C(C)=CC[C@@H]12 2356528648 CRLWWIJCRZSNJO-PNYFIKQUSA-N 302.458 4.602 30 1 DJEF C=C[C@](C)(O)C=CC=C(C)C[C@@H](C=C(C)C)OC(=O)C(C)=CC 2356632540 NLLHOWGAXBVCQA-QUCCMNQESA-N 318.457 4.660 30 1 DJEF CC1=CC(=O)[C@]23O[C@@]2(C)CC[C@@H]3[C@]2(C)CC[C@@H](C(C)C)[C@@H]2C1 38242819 XSTDCUOYLNXBIN-WZLKLWACSA-N 302.458 4.532 30 1 DJEF CCCCCCCCCCC[C@@H](O)Cc1cc(O)cc(O)c1 86002279 YXRFSHKHPSTTQE-QGZVFWFLSA-N 308.462 4.922 30 1 DJEF Cc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cc1F 587629711 YPCPKYQVIWCXTL-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF C=C1CC[C@@H]2C[C@@H]1C(C(=O)c1c[nH]c3ccccc13)=NC2(C)C 102950080 JASABNKRQAFMNO-HIFRSBDPSA-N 306.409 4.556 30 1 DJEF CC1=CC[C@]2(CC1=O)[C@@H](C)CC[C@@H]2[C@H](C)CC/C=C(\C)C(=O)O 238744661 SEPSUUZKLHYARD-KQCTYSALSA-N 318.457 4.775 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cc(F)ccc1Cl 587916705 OQLFMYBSHLYIIM-UHFFFAOYSA-N 309.167 4.735 30 1 DJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@@H](CC[C@H](C)CC(=O)C1)C2(C)C 2356476685 HVUQARQVJLOZSN-MORSLUCNSA-N 302.458 4.890 30 1 DJEF CCCCCCCCCCCOC(=O)c1cnc(Cl)cn1 43356583 ULUOQJZBQQYACN-UHFFFAOYSA-N 312.841 4.818 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CC[C@@H](C)CC=O 100781158 IGGYEFVJKTZVIB-XLSIIYIISA-N 304.474 4.970 30 1 DJEF endogenous,in-man CCCCCCCCC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445062 HOMKQISCMPTNRJ-IRXDYDNUSA-N 316.441 4.952 30 1 DJEF CC=C(C)C(=O)OCC(C)=C1C(=O)C=C2CCCC[C@@]2(C)[C@@H]1C 2356457684 YPOGBSDXKYJUTE-QRWLVFNGSA-N 316.441 4.538 30 1 DJEF C=C(C)[C@@H]1CC(=O)[C@]2(C)C[C@@H]3[C@@]4(C)CC[C@@H](O4)[C@]3(C)CC[C@H]12 2356798337 PEJGMBDVUSOSOG-UNPPGFQPSA-N 302.458 4.532 30 1 DJEF C=C1C=C(C)C[C@H](O)C=C(C)CC[C@H]2[C@@H](C=C(C)C1=O)C2(C)C 2356852940 QUXHNFGUASUOOL-CEXWTWQISA-N 314.469 4.768 30 1 DJEF C=C1CC[C@@H](C(C)C)/C=C/[C@](C)(O)C/C=C/[C@@]2(C)CC[C@@H]1O2 15154456 SOCRUWBAQPJTHY-WMIFLTCZSA-N 304.474 4.800 30 1 DJEF CCCC(Br)(CCC)c1nc2cccc(C#N)c2[nH]1 586970447 DXHBKMPIDMJRCD-UHFFFAOYSA-N 320.234 4.625 30 1 DJEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccccc1[N+](=O)[O-] 40973943 BOGHGYUEVBCTFE-HBKJEHTGSA-N 319.360 4.815 30 1 DJEF C=C1C[C@@]23CC[C@H]4[C@H](CC[C@@]4(C)C(=O)O)C(=C)[C@@H]2CC[C@@H]1C3 238732483 DLZHGANJIRERNG-NGDUPAHQSA-N 300.442 4.816 30 1 DJEF CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC[C@]2(C)O[C@H]2CC1 253782852 UOOSOJLICIHJEA-GTAWCEEGSA-N 302.458 4.842 30 1 DJEF COc1ccc(CNc2ccccc2-c2ccc(C#N)cc2)cc1 473088025 HMSJJIJMOIMLBV-UHFFFAOYSA-N 314.388 4.846 30 1 DJEF O=C1C=CC(=CC=C2C=CN(Cc3ccc(Cl)cc3)C=C2)C=C1 1857537857 NXUKRKYIWJSSAA-UHFFFAOYSA-N 321.807 4.731 30 1 DJEF C=C1CC[C@@H]2C(=C(C)C)CC[C@]2(C)C[C@@H](O)C(C)=CC[C@H]1O 2356552370 NIOCAVKAQAULTR-UAFMIMERSA-N 304.474 4.537 30 1 DJEF C=C(C)Cn1cc(-n2ccc3ccccc32)c(=O)c2ccccc21 103266897 UQDYQVLOSAUQSJ-UHFFFAOYSA-N 314.388 4.522 30 1 DJEF C#C[C@H](O)[C@H](CCCCCCC=CCCCCCC)C(=O)O 2356347028 IJCKPMJBMKKRIP-ROUUACIJSA-N 308.462 4.549 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)([C@H]3CO3)CC[C@@H]12 2356661255 VJABWLFIOAQKCJ-QPIKJRODSA-N 306.490 4.956 30 1 DJEF C=C(C)[C@@H]1CCC(C)=CCCC(C)=CCCC(CO)=C[C@H]1O 2356789142 CYEXWMASUXHLDH-VQTJNVASSA-N 304.474 4.705 30 1 DJEF C=C1CC[C@@H]2[C@@H](CC2(C)C)C(=C)CC[C@@H]1N(O)c1cc(C)on1 36389450 QFLDPEWEKOWQKZ-BBWFWOEESA-N 316.445 4.896 30 3 DJEF CC(C)c1cc2c(c(O)c1O)C1=CC(=O)CC(C)(C)[C@@]1(C)C=C2 14683924 BTLSNWAITRCXPG-FQEVSTJZSA-N 312.409 4.637 30 1 DJEF biogenic,in-vitro CCC=CCC=CC[C@@H]1O[C@@H]1C=C[C@@H]1CCCCCCC(=O)O1 2356798732 SUZKWDOFAOAZEF-GBESFXJTSA-N 318.457 4.879 30 1 DJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccc(F)cc1 299826409 HGIRWNJBKPQSOA-CYBMUJFWSA-N 314.381 4.834 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)c2ccccc2n1 587913131 HZNVMVIWKZUJGR-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@@H]1C 2356496500 WLZMZARRLMIMRW-NBQZKYEYSA-N 318.457 4.775 30 1 DJEF CC1=C(O)[C@](C)(Cc2cccc(-c3ccccc3)c2)SC1=O 13553944 YBXJPEBALXZCJK-IBGZPJMESA-N 310.418 4.760 30 1 DJEF Cc1cccc(C)c1N=C(c1ccc(O)cc1)c1ccc(O)cc1 169310318 OQECVUMEWIPVTK-UHFFFAOYSA-N 317.388 4.884 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 238746703 KPFWQGCQQPFNRP-UZKILMIQSA-N 322.489 4.649 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)CC2(C)C 587907462 MLWDDWXDOGAWRV-UHFFFAOYSA-N 324.807 4.612 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC(C)=CCO 2356662758 FMZFOWXEZVDRBV-GGPKGHCWSA-N 304.474 4.683 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CCC1=CC(=O)N(C[C@H](C)CC)C1 2356806486 VTWPVFGUHDPAME-QAPCUYQASA-N 303.490 4.964 30 1 DJEF C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 45365169 PLBOKJRBRKELFC-LJQANCHMSA-N 319.448 4.784 30 1 DJEF FC(F)C(F)(F)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587089230 MIYKLJSLGZSSPW-UHFFFAOYSA-N 320.595 4.592 30 1 DJEF N#Cc1c(-c2ccc(F)c(F)c2)[nH]c2cc(Cl)c(F)cc12 587629310 JUDWRAUKZMUWQI-UHFFFAOYSA-N 306.674 4.777 30 1 DJEF C=C(C)/C=C/c1c2c(c3oc(C)cc(=O)c3c1O)C=CC(C)(C)O2 6521484 BYAMJKPLAIUFKZ-VOTSOKGWSA-N 324.376 4.581 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CCC(/C=C/OC(C)=O)=C\OC(C)=O 140467889 KWZKJJBRAGTOKZ-MHJWHSTPSA-N 320.429 4.673 30 1 DJEF C=C1CC/C=C(\C)CCC2=C(C)CO[C@H]2/C=C(\C)CC[C@@H]1O 140506873 VZFJKMILHUWBJL-KCCAZCGWSA-N 302.458 4.866 30 1 DJEF CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CCC(CO)=CCC1 1857543385 JLLBBBITYJIESU-PMACEKPBSA-N 304.474 4.946 30 1 DJEF C=C[C@@]1(C)CC[C@@]2(O)[C@H]1C(=O)CC[C@H]1C(C)(C)CCC[C@@]12C 238777833 VYYJKKMWUSVWTL-CZKCSJLSSA-N 304.474 4.515 30 1 DJEF CSc1cccc(N=c2[nH]c(-c3ccc(C#N)cc3)cs2)c1 473087599 KUZQESLETIJEPL-UHFFFAOYSA-N 323.446 4.569 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(F)F 587914559 JLHUBTAMGJQNLC-UHFFFAOYSA-N 310.702 4.825 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=C(O)COC1=O 2356569612 OEKNHOLIWSBXIC-WRWLIDTKSA-N 316.441 4.710 30 1 DJEF CC1=CC(=O)C[C@@](C)(O)C=C[C@H](C(C)C)CCC(C)=CCC1 2356664904 NADZCBHRMMBZFH-QUCCMNQESA-N 304.474 4.992 30 1 DJEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](O)[C@H]2OC2(C)C)C[C@@H]1C(=C)C 2356748112 VWSZHNCMHAEVRA-NMDDUFOESA-N 304.474 4.656 30 1 DJEF N#Cc1ccc2[nH]cc(-c3ccc4cc(Cl)ccc4n3)c2c1 26650211 QRQUGTJALGDBCS-UHFFFAOYSA-N 303.752 4.908 30 1 DJEF FC(F)(F)c1cccc2c(N/N=C/c3ccccc3)ccnc12 45231001 SGTYJDCVPXUVRH-SSDVNMTOSA-N 315.298 4.700 30 1 DJEF C[C@@H](O)[C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 255263630 RWBRUCCWZPSBFC-LRWQCCJXSA-N 316.485 4.515 30 1 DJEF C#Cc1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 586879938 LMYULPGTKYUXPH-UHFFFAOYSA-N 318.323 4.823 30 1 DJEF C[C@@H](C#N)c1cccc(-c2nc3cccc(C(F)(F)F)c3[nH]2)c1 587188305 PLEOVFPTRUTNNF-JTQLQIEISA-N 315.298 4.876 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccccc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c1c(O)ccc(C(=O)C=Cc2ccccc2)c1O 2356685734 CHWWSUSAPRACBZ-UHFFFAOYSA-N 308.377 4.503 30 1 DJEF Cc1cccc([C@H](O)[C@@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705247 PRMBUCYJPSIBJB-BDTNDASRSA-N 316.400 4.836 30 1 DJEF CCCCCCCC(=O)c1c(O)c(Cl)c(O)c(Cl)c1O 473087452 FMISKCMSQUKBKD-UHFFFAOYSA-N 321.200 4.653 30 1 DJEF C=CCC1=C[C@]2(C)[C@@H](O)CC[C@H]2C2=C1c1ccc(OC)cc1CC2 45484580 BKUTYOLLXMZJHW-ONTIZHBOSA-N 322.448 4.688 30 1 DJEF COC1=C(OC)c2c(-c3ccccc3)ccc3cccc(c23)C1=O 221853137 NUGBKGKAXZOPHR-UHFFFAOYSA-N 316.356 4.665 30 1 DJEF Cc1coc2c1[C@@H](OCC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 238746807 DVUIULDZAMGKSR-MJXNMMHHSA-N 302.414 4.861 30 1 DJEF CC[C@@H](C)c1ccc(O)c(C#Cc2cc(Cl)ccc2OC)c1 587899382 ACGAXWIIRSFDSG-CYBMUJFWSA-N 314.812 4.968 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@H](O)c1ccoc1 2356589922 XZDAQSZDECZEKQ-NIOVVQFOSA-N 316.441 4.681 30 1 DJEF O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccccc1F 49784934 SYGNMVCYGZQYEQ-FNORWQNLSA-N 314.743 4.694 30 1 DJEF C(#Cc1nc2ccc(Oc3ccccc3)cc2[nH]1)c1ccccc1 587953392 JWCBPVNXTHPUGR-UHFFFAOYSA-N 310.356 4.755 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@H]1[C@]2(C)CCC[C@@]1(C)C=O 6616915 QMRLEXVAVRHWSE-YZGWKJHDSA-N 300.442 4.725 30 1 DJEF biogenic N#Cc1ccc2c(C(=O)Cc3cccc4ccccc34)coc2c1 587279232 PFJWKYIEVGARHB-UHFFFAOYSA-N 311.340 4.883 30 1 DJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C[C@H](O)C(=O)C32CC2)C1 2356417569 FKMBPACXEJUJAW-FDGFBPQASA-N 316.485 4.515 30 1 DJEF COCc1ccccc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 36389324 KDSIYLXSKZZXMK-MRXNPFEDSA-N 310.368 4.502 30 3 DJEF CCOC(=O)c1ccc(C#C/C=C/C2=C(C)CCCC2(C)C)o1 1536826 OAUXRUGCJAQINT-YRNVUSSQSA-N 312.409 4.891 30 1 DJEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)NO)CCC[C@@]23C)C1 27641797 HEFVETXYFDNJSY-AZBIJLPYSA-N 317.473 4.627 30 1 DJEF COc1cc2nc(-c3cccc(C)c3)nc(N=[N+]=[N-])c2cc1OC 82158061 UDLCRFCVVYQYNR-UHFFFAOYSA-N 321.340 4.564 30 1 DJEF COc1cccc([C@@H]2CC(O)=C/C(=N/Cc3cccs3)C2)c1 103530664 CNPXXXRRJJDHDW-PTJLRZKYSA-N 313.422 4.717 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1C 587915823 WOWWSJSFDCYXAZ-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]3CC(=O)C4=CCOC=C4[C@H]3CC[C@H]12 2356702590 LCPCOYAWAZKYNX-SIKWWSQNSA-N 300.442 4.659 30 1 DJEF CC(C)Cc1ccc([C@@H](C)C(=O)N(O)C2CCCCC2)cc1 28095517 SEIYYBNFKPOMGF-OAHLLOKOSA-N 303.446 4.539 30 1 DJEF CCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1 36215837 JGTZSCABIIBTAA-FXAWDEMLSA-N 303.490 4.962 30 1 DJEF CCCCCCCC/C(S)=N\Cc1ccc(O)c(OC)c1 38157251 KCLDVJNFDGJKEZ-UHFFFAOYSA-N 309.475 4.980 30 1 DJEF CCCCCCCCCC(=O)c1oc(OC)c(C)c(=O)c1C 86051857 MMWGFZKHUDDWHR-UHFFFAOYSA-N 308.418 4.589 30 1 DJEF CCCCCCC[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445697 MWIXCUKQNQOJIA-UZLBHIALSA-N 316.441 4.952 30 1 DJEF C=CC(C)(C)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 587954396 SJJJLLMIAACMRY-UHFFFAOYSA-N 304.699 4.579 30 1 DJEF CC1=C[C@H](O)C[C@]2(C)O[C@@H]2C[C@]2(C)CC=C(C(C)C)[C@H]2CC1 2356608734 GTWKSBPPTRIYOE-VRCPBSEVSA-N 304.474 4.634 30 1 DJEF C=CC[C@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 2356682525 XEKBJRSLNPZRAN-XKRYSZRTSA-N 312.453 4.556 30 1 DJEF C=C[C@]1(C)CC[C@H](C(C)=C[C@H](O)[C@@H]2OC2(C)C)C[C@H]1C(=C)C 2356748113 VWSZHNCMHAEVRA-ZYNAIFEFSA-N 304.474 4.656 30 1 DJEF COc1ccc(N/C(=N/O)c2ccccc2-c2ccccc2)cc1 72182800 ZFGVWTRRKJVTLN-UHFFFAOYSA-N 318.376 4.610 30 1 DJEF CCCCC[C@@H]1/C=C/[C@@H]2C=CC(=O)[C@@H]2C/C=C\CCCC(=O)O1 169366031 XVEUTSYMDSLSBX-INZCJKSWSA-N 316.441 4.536 30 1 DJEF O[C@H](c1ccccc1)[C@@H]1O[C@@H]1c1ccc(-c2ccccc2)cc1 169705224 PYUCAQBTSSUIIJ-NJYVYQBISA-N 302.373 4.527 30 1 DJEF CCCCCCC/C=C\C(=O)/C=C/c1ccc(O)c(OC)c1 199855716 WTJRJJFXDZXSLU-AZQRDTPRSA-N 302.414 4.900 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c[nH]c2c(Cl)cccc12 587911229 OCHPDOFCCXTGQY-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF C=C(C)[C@H]1CCC(C)=CCCC2=CCc3cc(O)cc1c3OC2=O 2356473757 PBYHWKJRJDNBLE-GOSISDBHSA-N 324.420 4.960 30 1 DJEF Cc1coc2c1[C@H](OCC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 2356520205 DVUIULDZAMGKSR-FASAQXTFSA-N 302.414 4.861 30 1 DJEF CC[C@@H](C1=C(O)O[C@H]2CCCCCC[C@@H]2C1=O)c1ccccc1 6424537 FQRSFLXHOQMVBD-IKGGRYGDSA-N 314.425 4.888 30 1 DJEF 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DJEF C=C(C)[C@@H]1C[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C)CCC=C(C)CC[C@H]12 2356751018 IJDJHXMCFATKAA-GNVSMLMZSA-N 304.474 4.634 30 1 DJEF C=C(CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C)[C@H](O)CO 13430058 PBNDEBMSZVPZCM-RNIPGJKVSA-N 310.522 4.945 30 1 DJEF biogenic CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C#N)cccc12 26675278 RGQDRTVUPDBAKW-FNORWQNLSA-N 316.448 4.749 30 1 DJEF COc1ccc(/C(O)=C/C=N/c2cccc(C)c2C)cc1OC 104701391 YFVGQGMMQGUXQP-ZXUGUATJSA-N 311.381 4.622 30 1 DJEF CSc1ccc([C@@H]2CN3CCC[C@H]3c3c(C#N)cccc32)cc1 261073467 AMUJCSFRPIATDU-OALUTQOASA-N 320.461 4.563 30 1 DJEF CC(=CCO)CCC1=C(C)C(=O)C[C@H]2C(C)(C)CCC[C@]12C 2356679244 LXFMYQUODFUEHM-AZUAARDMSA-N 304.474 4.827 30 1 DJEF O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1O 40951982 OPPYKLKRHFXOKU-NTCAYCPXSA-N 300.357 4.955 30 1 DJEF CC(C)c1cc(C(C)C)c(C(=O)/C=C/C(=O)O)c(C(C)C)c1 72177350 HSCGGZUFNJGJSJ-BQYQJAHWSA-N 302.414 4.880 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@@]3(C)CCCC(C)(C)[C@H]3[C@@H](O)C[C@@]2(C)O1 238748380 UQDSVPUPHKZKFH-MYOQPVCSSA-N 306.490 4.714 30 1 DJEF C=C[C@]1(C)CC[C@H]2[C@@](C)(OC=C[C@@]3(O)C(C)(C)CCC[C@]23C)O1 238749068 UGKNFEHFTHPYCN-RACLHMPKSA-N 320.473 4.565 30 1 DJEF C=C1C2=CC[C@H](C)[C@@]1(C)CCC(C)=CCC[C@@]1(C)O[C@@H]1C2=O 2356791378 GPKKQOCGOSXOTO-NDSDBLNTSA-N 300.442 4.762 30 1 DJEF C[C@@H](CCC1=CC(=O)C[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O 14493555 LVXMZSNPIXUAFS-IYJAJMOOSA-N 306.446 4.609 30 1 DJEF C=C1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1cccs1 26015379 VYKZKBNUONGYPY-FQEVSTJZSA-N 318.397 4.823 30 1 DJEF N#Cc1cccc(-c2nc3ccccn3c2NC2CCCCC2)c1 72179419 WQJSGAWMUFQMQA-UHFFFAOYSA-N 316.408 4.618 30 1 DJEF C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H]1CO1 118921331 SETRTKRZFPJRGN-UJPCIWJBSA-N 314.469 4.533 30 1 DJEF C=CC(C)(C)c1ccc(OC)c(/C=C/C(=O)c2ccc(O)cc2)c1 139975666 IUCVKTHEUWACFB-XYOKQWHBSA-N 322.404 4.761 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(O)ccc2ccccc12 587910982 CPRYEMCLPPTIDN-UHFFFAOYSA-N 308.764 4.607 30 1 DJEF CC(C)(C)[C@]1(CC#N)NCCc2cc(-c3ccccc3)ccc21 962667035 UXDDAGVJCSZGCN-OAQYLSRUSA-N 304.437 4.654 30 1 DJEF C=C[C@](C)(CCO)[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O 2356517618 OYXOORHSNLBNGT-PRHYDEJPSA-N 308.506 4.555 30 1 DJEF CCOC(OCC)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1 169352052 LNSBOWGBLGUITB-QGOAFFKASA-N 322.404 4.581 30 1 DJEF C=C(C)Cn1nc(-c2cc(Cl)ccc2Cl)cc1OCC 587860180 NSBDWWGYMPTXIQ-UHFFFAOYSA-N 311.212 4.832 30 1 DJEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902009 FEPBBFMXLNDNIK-UHFFFAOYSA-N 321.203 4.801 30 1 DJEF C[C@@H](C#N)c1cccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c1 587189223 ZXLMTZIZGXFIHA-QMMMGPOBSA-N 317.179 4.559 30 1 DJEF CCC=CCC=CCCC#CC=CCCC[C@H](OC)C(=O)O 2356313628 OXRAHZYMRSTVBF-SFHVURJKSA-N 304.430 4.509 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](CO)CC=O 2356380080 QOHQEOJDZOXCQG-CENDIDJXSA-N 306.490 4.763 30 1 DJEF CC[C@@H]1O[C@@H]1CC=CCC=CCCCCCCCC(=O)OC 2356597868 WXOURJJDULGFAF-ZWKOTPCHSA-N 308.462 4.960 30 1 DJEF COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1CC=C(C)C 2356683105 HMGRVRIPKPTWTO-UHFFFAOYSA-N 322.404 4.806 30 1 DJEF C=C1CC[C@H](N(O)c2cc(C)on2)C(=C)CC[C@@H]2[C@@H]1CC2(C)C 169298333 QFLDPEWEKOWQKZ-ZACQAIPSSA-N 316.445 4.896 30 3 DJEF C=C1CC[C@@H]2CCc3coc(c3C2(C)C)C/C(C)=C\[C@H](O)C1 136130460 JVNAZMDBBAYMLF-QYRJGMMTSA-N 300.442 4.709 30 1 DJEF C=CCC[C@@]1(CCC)CC(=O)c2ccc(O)c(CCC)c2O1 587489546 PEKRQHXFSQQIQC-IBGZPJMESA-N 302.414 4.815 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@]21C 3978239 QMRLEXVAVRHWSE-MISYRCLQSA-N 300.442 4.725 30 1 DJEF biogenic,in-vitro CCCCOc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855465 YWMXKSRKXHVTLC-UHFFFAOYSA-N 303.576 4.569 30 1 DJEF CCCCCCCN1CCc2c(c3cc(F)ccc3n2C)C1 71341239 VBLXXLRXCAUDBW-UHFFFAOYSA-N 302.437 4.646 30 1 DJEF CC[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 299849144 YPFNLYQGXYPFJZ-INMJTQNKSA-N 308.425 4.661 30 1 DJEF N#Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1Cl 587278373 KXPBGZKUYZVCQL-UHFFFAOYSA-N 316.143 4.842 30 1 DJEF FC(F)(F)c1cc2nc(C#Cc3ccccc3)[nH]c2cc1Cl 587952849 ANZYMTGQJDYDAF-UHFFFAOYSA-N 320.701 4.635 30 1 DJEF CCC[C@@]12CCC(=O)C=C1c1c(cc(O)c(Cl)c1Cl)C2 27983370 CRQUFZLSJIBVII-INIZCTEOSA-N 311.208 4.788 30 1 DJEF N#Cc1ccc(-c2ccc3nc(O)nc(-c4ccccc4)c3c2)cc1 1772613217 LDADJRKTBKNKQK-UHFFFAOYSA-N 323.355 4.541 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(OC=C[C@]3(O)C(C)(C)CCC[C@]23C)O1 2356389405 UGKNFEHFTHPYCN-FKICDVMDSA-N 320.473 4.565 30 1 DJEF CC1=CCC[C@](C)(O)[C@@H]2C[C@@H]2[C@@](C)(CC[C@H]2OC2(C)C)CC1 2356665009 QKLGKQRGXGCRAI-PNDFQMOFSA-N 306.490 4.858 30 1 DJEF COc1ccc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)c1 6341445 QKWBRSNEHBMVCF-DHZHZOJOSA-N 318.372 4.753 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CC[C@@H](C)CCO 238758277 YHFVLUQCBLTHLR-XLSIIYIISA-N 306.490 4.763 30 1 DJEF CC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356500792 BRQTUFLANBMESD-ZTNFWEORSA-N 318.457 4.775 30 1 DJEF C=C(C)C=Cc1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2 2356594458 AKGXRWOSGJLLNQ-UHFFFAOYSA-N 324.376 4.575 30 1 DJEF N#Cc1ccc(-c2ccc3c(c2)Nc2ccccc2NC3=O)cc1 28710719 PVVAJNJKVLGSQN-UHFFFAOYSA-N 311.344 4.535 30 1 DJEF CCCCCCCCCCCCCCCCC(N)(CO)CO 38154233 NUDVTLPOESYOSC-UHFFFAOYSA-N 315.542 4.540 30 1 DJEF Cc1cc(/C=C2\CCc3c([nH]c4ccccc34)C2=O)cc(C)c1O 169327423 ZXHNCGRRMVZLQC-RVDMUPIBSA-N 317.388 4.703 30 1 DJEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C=O)CCC[C@]12C 238746955 GLJXUJMLZHNKJU-VYJAJWGXSA-N 304.474 4.681 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC1 263610626 WIQJIYQQVYRKPQ-RKOGWWSCSA-N 302.458 4.986 30 1 DJEF CCCCCCCC=CC=CNC(=O)CCc1ccc(O)cc1 2356609432 ADESCJKCTPVALW-UHFFFAOYSA-N 315.457 4.871 30 1 DJEF C#CCCCCC#C[C@@H]1CCC[C@@H]1C1=CC(=O)c2ccccc21 1631805 WTQJHBGXIKXKEU-MSOLQXFVSA-N 302.417 4.880 30 1 DJEF C=C1CCC=C(C)CC[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@H]1O 299814760 BONUHTOMAPQCIR-DPASJDMXSA-N 304.474 4.704 30 1 DJEF C=C1CC[C@@]2(O)CC=C(C)[C@H](O)CC=C(C)CC[C@H]1C2(C)C 2356356375 AQGZLNVBNBLREN-QWFCFKBJSA-N 304.474 4.537 30 1 DJEF CCCCCCCN=C1CC(C)(C)CC(=O)[C@@H]1C(=O)CCC 2356862249 UYEBSYFCWVSBAU-SFHVURJKSA-N 307.478 4.772 30 1 DJEF CCCCC#CCC#CCC#CCCCCCCCC(=O)O 38789047 PCNFIVAXFRQRDJ-UHFFFAOYSA-N 300.442 4.782 30 1 DJEF CC(C)(C)c1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 1772627547 WZTQNPOEIKGCOQ-CSKARUKUSA-N 315.394 4.850 30 1 DJEF C=C[C@](C)(CCO)[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O 2356517616 OYXOORHSNLBNGT-LWASTNQWSA-N 308.506 4.555 30 1 DJEF CCCCCCCCC#Cc1ccc(C(=O)CCC(=O)O)cc1 34801826 JJPRJMIBECZYNN-UHFFFAOYSA-N 314.425 4.836 30 1 DJEF in-vivo COc1ccc(Cl)cc1C#Cc1ccnc2c(C)cccc12 587910953 AYHCPCOCEVVNOH-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF C=CC(C)(C)CC(=O)c1c(C)cc(OCC=C(C)C)cc1O 71294602 XYMSBGDYSHOQMQ-UHFFFAOYSA-N 302.414 4.831 30 1 DJEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccc(F)c3)c2O)O1 84709099 WOJYYGCSQFJIRO-SOFGYWHQSA-N 324.351 4.612 30 1 DJEF C/C(=C/C=C\C(C)(C)O)[C@@H]1CC[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]12 238733440 UDVZMOTUBCVGTA-FMGQJFRBSA-N 304.474 4.634 30 1 DJEF C=C(C#Cc1cc(Cl)ccc1OC)CN(C)C1CCCCC1 587899245 YKCJPQBWILELGG-UHFFFAOYSA-N 317.860 4.521 30 1 DJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@]21C 2356454538 OZJJJPUSDBTSNJ-COXXTLHVSA-N 318.501 4.881 30 1 DJEF CCCCn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O 1632165 UXCKUUWPUKMVIS-UHFFFAOYSA-N 303.361 4.530 30 1 DJEF C=CC[C@]1(C)Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21 28571615 PKGBEWOYERPSOO-FQEVSTJZSA-N 310.393 4.874 30 1 DJEF CCCCCCCCCCCC(=O)c1cc(CC(=O)O)n(C)c1 73224143 WWCUWMZZFAVEHB-UHFFFAOYSA-N 321.461 4.756 30 1 DJEF CC(=O)C1=C(O)S[C@](C)(C/C=C(/C)CCC=C(C)C)C1=O 100846071 WMGUACZKVTWELG-QJWNTBNXSA-N 308.443 4.502 30 1 DJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@]1(C)O[C@H]1CO 2356652640 KHIGQKHDPOLRRR-PMACEKPBSA-N 320.473 4.515 30 1 DJEF C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(C#N)cc2)cs1 40380145 URFCVNLIHMXZAL-PQXWDWFGSA-N 310.426 4.660 30 1 DJEF O=c1c(/C=N/c2ccc(Cl)cc2Cl)coc2ccccc12 40423998 AAJJWBIPZMHNLE-UFWORHAWSA-N 318.159 4.850 30 1 DJEF C=C1CC[C@H]2/C(=C/c3ccc(F)cc3)C(=O)O[C@@H]2[C@H]2C(=C)CC[C@@H]12 96937952 VFCCPDOXPJEWQF-JRVSZXKWSA-N 324.395 4.683 30 1 DJEF CC(C)CNc1c(C#N)c2nc3ccccc3n2c2ccccc12 169339750 IEJBLYNUNVKVHH-UHFFFAOYSA-N 314.392 4.580 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C)c1Cl 587915428 QNNADORNYUNJKC-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(OC(C)C)c1 587916419 JZXAFCZYXVAEBU-UHFFFAOYSA-N 318.775 4.675 30 1 DJEF C=C[C@H](C)CC[C@]1(O)[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@]21C 2356415457 LYXZAXWHUMPCJF-APQLOABGSA-N 308.506 4.697 30 1 DJEF C=CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 34052362 REIMKYMTENJOGJ-HPNQWNLUSA-N 310.437 4.546 30 1 DJEF CCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1 43641013 CIDCIMNBFZZJMV-UHFFFAOYSA-N 308.418 4.785 30 1 DJEF COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1ccccc1O 96927833 HCFFBQJGVHPVAS-CMDGGOBGSA-N 316.784 4.567 30 1 DJEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCCCC#N 13650548 BSOSPOXMOADWHG-UHFFFAOYSA-N 315.413 4.566 30 1 DJEF C=CCN1[C@H](c2ccccc2)CC(=O)C(C)(C)[C@@H]1c1ccccc1 95579527 NIGMYUZXIALJOI-FPOVZHCZSA-N 319.448 4.956 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(O)ccc2c1 587907040 CJMXWIUWQWYZET-UHFFFAOYSA-N 308.764 4.607 30 1 DJEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@]2(C)CC(=O)C=C(C)[C@H]2C1 2356395450 RLPIFBXKICKCIX-YDGZCJQPSA-N 302.458 4.890 30 1 DJEF CC(C)C1=CC2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2 14442333 IWGYVGCSDMHADO-QRWLVFNGSA-N 300.442 4.644 30 1 DJEF biogenic C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 33831114 LNWOKEZJIRLIDO-MRSIBUOASA-N 320.473 4.567 30 1 DJEF N#C[C@H](Nc1ccc(F)c(Cl)c1)c1cc(Cl)ccc1O 218221983 JHEJMIZMIFYAFE-ZDUSSCGKSA-N 311.143 4.515 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCC2)cc1 587907823 QHLDXARKRPZBAD-UHFFFAOYSA-N 312.796 4.680 30 1 DJEF CCCCCCCCCCNCc1nc(-c2ccccc2)no1 1857592301 NAIRRDZWIGOJMU-UHFFFAOYSA-N 315.461 4.967 30 1 DJEF CCCCCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356462224 KBHLNNQHHPFDSG-WMZOPIPTSA-N 310.478 4.920 30 1 DJEF C=C(CC[C@H]1C(=C)CCCC1(C)C)[C@@H](O)CCC(C)=CCO 2356689636 RCJPBQXKRJHRGW-OALUTQOASA-N 306.490 4.785 30 1 DJEF CCCCCCCCNc1ncc(-c2ccc([N+](=O)[O-])cc2)[nH]1 72112383 BWFGWLLHZMOKKZ-UHFFFAOYSA-N 316.405 4.757 30 1 DJEF CC/C(=C/c1nc2cc(Cl)nc(C#N)c2[nH]1)c1ccc(C)cc1 587965637 CHOTXZMGFNOSBP-WQLSENKSSA-N 322.799 4.742 30 1 DJEF CC(C)=CC(=O)C[C@H](C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1 2356395451 RLPIFBXKICKCIX-ZXUOCUECSA-N 302.458 4.890 30 1 DJEF C=CC(C)=CC[C@H]1[C@@]2(C)CCC[C@@](C)(C=O)[C@H]2CC[C@@]1(C)O 2356424388 ULTPVZGRCYQODX-JAZQRGJZSA-N 304.474 4.681 30 1 DJEF CCCCCCC=CC=CC=C[C@@H]1OC(=O)CCC=CC[C@@H]1O 2356616573 YHSIMUQNXIQUIR-OALUTQOASA-N 318.457 4.638 30 1 DJEF CC(=CCC[C@H](C)[C@@H]1CC[C@@H](C)[C@]12CC=C(C)C(=O)C2)C(=O)O 2356652177 SEPSUUZKLHYARD-DGELGTTISA-N 318.457 4.775 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C/CO 238734381 FMZFOWXEZVDRBV-NTXOTOOJSA-N 304.474 4.683 30 1 DJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 238773429 HYXULMWPHCMLGR-YESPVIGUSA-N 320.473 4.855 30 1 DJEF C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2cc([N+](=O)[O-])ccc12 587646153 VTFTWPPABSCNQJ-SNVBAGLBSA-N 309.300 4.509 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C)c1Cl 587917031 XLSDAEIUWBOIKU-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF O=C(/C(=C\c1ccccc1)c1ccc(O)cc1)c1ccc(O)cc1 27556129 KBIROZFRRGUECR-ZHZULCJRSA-N 316.356 4.521 30 1 DJEF CC(C)=CC(=O)/C=C(\C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@@H]2C1 59779355 IIKVFKAVHHXLRJ-YPHXCPGVSA-N 300.442 4.810 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(N=[N+]=[N-])c(F)c1 587916665 RCPLCHAJQDGEJT-UHFFFAOYSA-N 301.708 4.829 30 1 DJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C=O)CCO 2356522622 NJXUBJUMGUWYCE-OMZCGLGVSA-N 306.490 4.763 30 1 DJEF CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1 1857573053 FNLXCXRTMDGCOX-UHFFFAOYSA-N 321.804 4.718 30 1 DJEF CCCCC/C=C\C[C@H]1O[C@@H]1/C=C/[C@@H]1C/C=C\CCCC(=O)O1 14768257 MWTCCFSVIGUOIH-LWKIYNMMSA-N 318.457 4.879 30 1 DJEF CCCCCCCCCCCCCC/C=C/OC[C@H](O)CO 214702295 CBTIUALKZHXQNM-CLHDZIPGSA-N 314.510 4.961 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@H]1CC=C1CO[C@@](C)(CC=O)CC[C@@H]12 238770298 QKRLSTXWVJGMCS-RAUXBKROSA-N 304.474 4.923 30 1 DJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1SCc1ccccc1 299828933 OVACUAFASUXHKW-INIZCTEOSA-N 310.418 4.836 30 1 DJEF N#Cc1ccc2c(C(=O)c3cc(Cl)ccc3Cl)coc2c1 587278565 QXSUMEUHHDQGDG-UHFFFAOYSA-N 316.143 4.842 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccnc2)cc1 587906388 CZNDJGGENWDIIV-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF Cc1ccc(C(=O)/C=C/c2nc3cc4ccccc4cc3[nH]2)cc1 587966195 SOWFNQBVSZBGDD-ZHACJKMWSA-N 312.372 4.921 30 1 DJEF CC1(C)CCC2=C(O1)c1ccccc1/C(=N/c1ccccc1)C2=O 26887 IYIJIMFJTVMUNU-PYCFMQQDSA-N 317.388 4.690 30 1 DJEF C=CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC 29317009 AHMGDXZAVRWZKS-WKOICIILSA-N 308.462 4.840 30 1 DJEF C=C(CO)[C@H]1CC/C(C)=C\CC/C(C)=C/C/C=C(\C)[C@H](O)C1 31896680 LVXDRCSHBHXOGT-FRILLXQBSA-N 304.474 4.705 30 1 DJEF CCN(CC)Cc1cccc(C(=O)/C=C/c2ccc(F)cc2)c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c1ccc(Cl)cc1 103275494 WRMKWLYVQSLAPL-LFIBNONCSA-N 320.816 4.593 30 1 DJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)CCC[C@@]21C 2356454540 OZJJJPUSDBTSNJ-OXZADQLBSA-N 318.501 4.881 30 1 DJEF C=C[C@]1(C)CC(=O)[C@H](C(=C)C)[C@@H]1C=C(C)CCC(=O)C(C)C 2356663306 AJYXFWSQBPIZLT-PWIZWCRZSA-N 302.458 4.912 30 1 DJEF CC(C)(C)[C@@]1(CC#N)NCCc2cc(-c3ccccc3)ccc21 962667032 UXDDAGVJCSZGCN-NRFANRHFSA-N 304.437 4.654 30 1 DJEF C=C1[C@H](O)C[C@@]2(C)[C@H](CCC[C@H]2C)[C@]1(C)CCC(C)=CC(=O)O 2356490670 RRGXTNAHUODMQF-SUPRNMTFSA-N 320.473 4.567 30 1 DJEF C=C1CCC=C(C)C[C@@H](O)C(C(C)C)=CC=C(C)CC[C@@H]1O 2356523164 JFSARYOZYBUKDE-VQTJNVASSA-N 304.474 4.704 30 1 DJEF CCCCC[C@@H](O)c1cccc(OCc2cccc(C#N)c2)c1 25987716 BZFNKXKUGDLSMC-HXUWFJFHSA-N 309.409 4.751 30 1 DJEF CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@H]3O[C@]3(C)CC[C@H]12 169644474 DAAUGGLPOJTNDZ-HSOUXXPUSA-N 302.458 4.986 30 1 DJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@]2(O)C(C)(C)CCC[C@@]12C 238733645 CZCYRFLKTKSNNP-GTAWCEEGSA-N 306.490 4.617 30 1 DJEF CCCC1=C(O)C(=O)C2=C(CC[C@@H]3[C@H](C)[C@@H](C)CC[C@@]23C)C1=O 504709073 ZIONNYKQNXGAGY-HCXKKKSKSA-N 316.441 4.529 30 1 DJEF biogenic Cc1cc(Cl)cc2c(C#N)c(-c3cc(F)cc(F)c3)[nH]c12 587624735 PXFZAGXOUPPIAT-UHFFFAOYSA-N 302.711 4.947 30 1 DJEF Cc1cc(Cl)cc2c(C#N)c(-c3cccc([N+](=O)[O-])c3)[nH]c12 587627043 MGCOQZPZCYPXFG-UHFFFAOYSA-N 311.728 4.577 30 1 DJEF CC/C(=C\c1nc2cc(Cl)nc(C#N)c2[nH]1)c1ccc(C)cc1 587965648 CHOTXZMGFNOSBP-XYOKQWHBSA-N 322.799 4.742 30 1 DJEF COC(=O)[C@@]1(CCCCCCCCCCc2ccccc2)CO1 26275538 OOIRRBBKROCFMS-HXUWFJFHSA-N 318.457 4.682 30 1 DJEF CCOC(=O)[C@H](CCc1ccc(N=[N+]=[N-])cc1)c1ccccc1 71317858 PHLHMVYFIFRVFU-QGZVFWFLSA-N 309.369 4.908 30 1 DJEF Cc1ccc(/N=C/c2c(C)nn(-c3ccccc3)c2S)c(C)c1 103933112 YMUFWOKSZXKSSB-UDWIEESQSA-N 321.449 4.837 30 1 DJEF CCCCCCCC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587446508 XZSVFTYBIILUKP-JKSUJKDBSA-N 302.414 4.562 30 1 DJEF Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C(F)(F)F)o1 587634302 USXQZCGTYPNXPC-UHFFFAOYSA-N 308.234 4.766 30 1 DJEF C=CCc1cccc2nc(-c3cc(OCC)ccc3OCC)[nH]c12 587778094 JASFSNNSFZJBBK-UHFFFAOYSA-N 322.408 4.756 30 1 DJEF CCCCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](O)[C@@H](C)N12 2356490248 BWYKUGCLFVUKMC-WTGUMLROSA-N 305.506 4.836 30 1 DJEF C=C[C@@](C)(O)C=CC=C(C)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356577914 WXRLVAOTRHLKSO-UYAOXDASSA-N 318.457 4.660 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C=O)CCC[C@@]21C 8681236 QMRLEXVAVRHWSE-SXLOBPIMSA-N 300.442 4.725 30 1 DJEF N#C[C@@H]1C(=N)OC2=C(CCC/C2=C/c2ccoc2)[C@@H]1c1ccoc1 169687542 JZGUINZJSRIWIX-RTWUKFFNSA-N 320.348 4.625 30 1 DJEF CC(C)=CCC[C@]1(C)[C@H]2CC[C@]3(C)O[C@@H]3CC(=O)/C(C)=C\[C@@H]21 238735624 KZKCIAUBLOUTEW-BFMIXLMOSA-N 302.458 4.842 30 1 DJEF CC(=O)C(=CNc1ccc2sc3ccccc3c2c1)C(C)=O 1772606520 MDWJOYKARXDHIW-UHFFFAOYSA-N 309.390 4.528 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@@H]1CCC=C(C)[C@H]1C(=O)C=C(C)C 2356727422 GRNCYISFIYONAW-AZUAARDMSA-N 300.442 4.976 30 1 DJEF C[C@H](O)C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1 26578886 FYZPLFGFMYHLTN-IGEOTXOUSA-N 320.523 4.560 30 1 DJEF COc1cccc(-c2csc(NN=C3CCCCCC3)n2)c1 58592356 QGCTUTMAJYYLBB-UHFFFAOYSA-N 315.442 4.941 30 1 DJEF C=C[C@](C)(O)C[C@@H](/C=C(\C)CCC=C(C)C)OC(=O)C=C(C)C 238762242 CAHGMSYLSRIZSJ-YFFARGKUSA-N 320.473 4.884 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]12C 257460138 JYOVNNXXPXAUHB-ZRNYENFQSA-N 306.490 4.619 30 1 DJEF N#Cc1ccc2[nH]c(-c3sccc3-c3ccc(F)cc3)nc2c1 587165356 RYDDCYZGVOYBKP-UHFFFAOYSA-N 319.364 4.969 30 1 DJEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(C)c1ccc(F)c(C#N)c1 963244968 YVJXXNZINVLFHF-BTYIYWSLSA-N 322.427 4.617 30 1 DJEF CC(=CCO)CCC1=C(C)CC[C@@H]2[C@@](C)(C=O)CCC[C@]12C 2356778691 BMTOUTMHFDTNPJ-VAMGGRTRSA-N 304.474 4.827 30 1 DJEF C=CC(C)(C)c1c(O)c2ccc(=O)oc2c2cc(C(=C)C)oc12 69481963 RNKVXFFNZBAPTF-UHFFFAOYSA-N 310.349 4.742 30 1 DJEF biogenic,in-vitro O=C1/C(=C\c2ccc(F)cc2)CCOc2ccc(Cl)cc21 103213618 ZSKQGLVOEUERPX-XFXZXTDPSA-N 302.732 4.528 30 1 DJEF C#CCC1(c2nc3cccc(OC(F)(F)F)c3[nH]2)CCCCC1 586877440 ADRJRSRRGRZSFP-UHFFFAOYSA-N 322.330 4.687 30 1 DJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(C)(C)C)c2[nH]1 587191542 RDNCAPMABUEZHQ-ZDUSSCGKSA-N 319.408 4.872 30 1 DJEF N#CCC[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587509088 XJJZNRATKDFQDK-IERDGZPVSA-N 323.436 4.763 30 1 DJEF C=CCCCC[C@H](C)CCCC=CC#CCC[C@H](OC)C(=O)O 2356638588 KHBWVVURFCWYNT-OALUTQOASA-N 320.473 4.979 30 1 DJEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 238737075 WZOZVXFTOYPKBM-MRTDXDCRSA-N 320.473 4.567 30 1 DJEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1[C@@H](C)CC#N 587860609 ZDOMEJQQWJUDGO-JTQLQIEISA-N 324.211 4.730 30 1 DJEF C=C1CCC=C(C)CC[C@H]2C(=CC=CC(C)C)C(=O)OC[C@@H]12 2356312748 JIMPLIPTKQIYKW-HKUYNNGSSA-N 300.442 4.991 30 1 DJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356451371 DOYKMKZYLAAOGH-PIKOESSRSA-N 320.473 4.569 30 1 DJEF CC1=CC=C(C(C)C)[C@H](O)CC(C)=CCC[C@@]2(C)O[C@H]2CC1 2356580134 PCMPUZKTDZWKHY-HSALFYBXSA-N 304.474 4.944 30 1 DJEF Cn1c2ccccc2c(=O)c2cc(C#CC3=CCCCC3)ccc21 36388931 MCOAPCGDGCOCEA-UHFFFAOYSA-N 313.400 4.544 30 3 DJEF COc1ccc(Cl)cc1C#Cc1cscc1C(F)(F)F 587915558 XPRBAPOMHSZTHY-UHFFFAOYSA-N 316.731 4.829 30 1 DJEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(C)c1ccc(F)c(C#N)c1 963244971 YVJXXNZINVLFHF-YCRPNKLZSA-N 322.427 4.617 30 1 DJEF CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC[C@@]2(C)O[C@@H]2CC1 2356528665 DAAUGGLPOJTNDZ-JQERWDHBSA-N 302.458 4.986 30 1 DJEF C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CC=C(C)CC[C@@H]1O 2356648887 SCIOHPYCUREPGL-FTEYMNFISA-N 306.490 4.617 30 1 DJEF CCCCCCC[C@H]1CC[C@@H](OCCCc2cccnc2)O1 14263340 KSJXSUSMVBMVEQ-OALUTQOASA-N 305.462 4.896 30 1 DJEF CC1CCC(=NNc2nc(-c3ccc(C#N)cc3)cs2)CC1 64491892 MIJORRJONMCVIG-UHFFFAOYSA-N 310.426 4.660 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(C)O1)C(C)(C)CC[C@H]3O 238755880 UYLPLVBAMRCOAY-XLQBFBSWSA-N 306.490 4.714 30 1 DJEF O=C1/C(=C\c2ccc(-c3ccccc3)cc2)c2ccccc2N1O 1857641391 DUWHIJLQAGYGTJ-RGEXLXHISA-N 313.356 4.630 30 1 DJEF C=CCCCCCCOC[C@@H]1CCCN1C(=O)OC(C)(C)C 1857646647 ILZWLASICVHZRF-INIZCTEOSA-N 311.466 4.539 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H]1O[C@]12C 2356449269 HGMGJEFSKVQLJY-BZIXAJQCSA-N 306.490 4.715 30 1 DJEF C=C[C@]1(C)C[C@H](O)[C@]2(C)[C@H](CC[C@]34O[C@@]23CCC(=C)C4(C)C)C1 2356474377 OXMXRSUILKJLIR-QCZDDFMUSA-N 316.485 4.634 30 1 DJEF C=C(C)CCOc1ccc(-c2cnc(-c3cccnc3)o2)cc1 5158293 UPUJWSACTMMYFL-UHFFFAOYSA-N 306.365 4.749 30 1 DJEF biogenic C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO 34464652 VTXXXWGWPGFGDD-ZHMWQLHSSA-N 304.474 4.683 30 1 DJEF biogenic,in-vitro C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 238732955 LMODNMXJBXUOQF-CVYSASLGSA-N 320.473 4.567 30 1 DJEF C=C1CC/C=C(/C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)CC1=O 14449242 MVHNKCBUOUIONY-BHBFUXRTSA-N 300.442 4.954 30 1 DJEF C=CCCCC[C@@H](C)CCC/C=C\C#CCC[C@H](OC)C(=O)O 40916429 KHBWVVURFCWYNT-YMHTTXFNSA-N 320.473 4.979 30 1 DJEF CC(C)Sc1sc(CO)c(-c2ccc(Cl)cc2)c1C#N 45255147 OTAOWQNLQDVLMO-UHFFFAOYSA-N 323.870 4.933 30 1 DJEF COc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1 473090268 NSTQNSBWCKDNJZ-SAPNQHFASA-N 320.388 4.958 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@@]2(C)C[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@H]12 6001876 GUSAEAVUMKCIQK-LQRBVDFWSA-N 302.458 4.842 30 1 DJEF N#Cc1ccc2[nH]c(-c3ccc(Oc4ccccc4)cc3)nc2c1 13612038 DJHDCPGWYHIZLY-UHFFFAOYSA-N 311.344 4.894 30 1 DJEF C#CCc1c(Cl)cc(N/C=N/Oc2ccccc2)cc1Cl 103181730 MGQANEKMUUDQNW-UHFFFAOYSA-N 319.191 4.603 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@H]1C[C@@]2(C)C(=O)C=CC(C)(C)O 2356439895 HFOYWBKBWBSCMJ-SQGPQFPESA-N 302.458 4.602 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C(=O)CC=C(C)C 2356510408 XVPDOCBZABKZFW-HHUCQEJWSA-N 302.458 4.842 30 1 DJEF CCC=CC[C@H]1C(=O)C=C[C@H]1CCCCCCCC(=O)OC 2356567793 AXDNONFPXLVMOY-IAGOWNOFSA-N 306.446 4.618 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2O[C@]2(C)CCC(C(C)C)=C[C@@H]1O 2356796515 NIQUZWTVISVBBQ-SLFFLAALSA-N 304.474 4.944 30 1 DJEF C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CCCC(C)(C)[C@H]3CC[C@@]2(C)O1 15168617 ZKHYAMNFKKHLJM-OMZCVMJRSA-N 304.474 4.922 30 1 DJEF Clc1cccc(/C=N\Nc2ccnc3cc(Cl)ccc23)c1 64622091 XRKYRJFKHDBTQG-JMIUGGIZSA-N 316.191 4.988 30 1 DJEF Cc1c(Cl)ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c12 587192262 XOXNVJBUZHRXTK-NSHDSACASA-N 311.772 4.536 30 1 DJEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2cccc(F)c12 587636905 OSVHQLBOYLUPHJ-UHFFFAOYSA-N 319.383 4.836 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccnc1-c1ccccc1 587902994 HIIRCPZUKYEENF-UHFFFAOYSA-N 319.791 4.810 30 1 DJEF CCCCCCCCc1ccc(CCN2CCC[C@H]2CO)cc1 103275311 HMXAJIUWBZYYLG-NRFANRHFSA-N 317.517 4.589 30 1 DJEF C/C1=C\[C@H](O)C/C(C)=C/CC(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C 238778637 OQTLYSXEGAWSHV-GGJVZGPPSA-N 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314.812 4.730 30 1 DJEF O=C(O)c1ccc(-c2ccccc2C(F)(F)F)cc1CS 1772582384 HTDZBHGQFHULNG-UHFFFAOYSA-N 312.312 4.500 30 1 DJEF C=C[C@]1(C)C=C2CC[C@H](C(=C)C)[C@]3(C)CCC(=O)O[C@@H](C1)[C@@H]23 2356798076 OVKXICDYTQTPGU-LHDHZVESSA-N 300.442 4.823 30 1 DJEF CC(C)c1c(O)ccc2c1CC[C@H]1[C@@](C)(C=O)CCC[C@]21C 3978238 QMRLEXVAVRHWSE-DFQSSKMNSA-N 300.442 4.725 30 1 DJEF in-vitro C=C/C=C\C/C=C/C/C=C/CCC#CO/C=C/CCC(=O)O 4805003 HNCZZAFOQUEHGF-APDSTEBESA-N 300.398 4.757 30 1 DJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H]1OCC=C1C 34648813 FOFOBMPUEROEKT-OCBLOMHFSA-N 318.457 4.585 30 1 DJEF biogenic,in-vitro CC(C)C1=CC[C@]2(C)C(=O)C[C@@]3(C)C[C@H]4O[C@]4(C)CC[C@@H]3[C@H]12 238766266 QHNAUKRTMMVXFK-UNLOAFCFSA-N 302.458 4.532 30 1 DJEF C=C(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 13302015 BKCHVXPKTRKXKJ-SESVDKBCSA-N 312.453 4.903 30 1 DJEF biogenic COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(F)F)c1 587914746 MWGBVTJXNGKHEH-UHFFFAOYSA-N 310.702 4.825 30 1 DJEF 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4.841 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)c(Cl)c1 587915678 SLNZJXIGJGJWIG-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF C(\Cc1ccccc1)=N/N(Cc1ccccc1)Cc1ccccc1 26277371 KSFNSOTYVOMLOU-HAVVHWLPSA-N 314.432 4.917 30 1 DJEF Cn1cc(/C=C/C(=O)c2cn(C)c3ccccc23)c2ccccc21 72124288 YAKSLYJQYXCGCH-VAWYXSNFSA-N 314.388 4.566 30 1 DJEF C=C[C@@]1(C)CC[C@@]2(O1)[C@@H](C)CC[C@H]1[C@@](C)(CO)CCC[C@@]12C 141107693 NNMYHCNZQNOBNE-CFSBILQPSA-N 306.490 4.715 30 1 DJEF CC(C)c1ccc(CC(=O)c2coc3cc(C#N)ccc23)cc1 587277896 AORMUKXLBSBWRW-UHFFFAOYSA-N 303.361 4.853 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C(=O)O)CCC[C@@H](CO)CC1 2356510373 WZMNIACHVDKCII-QZTJIDSGSA-N 320.473 4.879 30 1 DJEF C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3CC[C@@]2(C)O1 40420738 POQLUTMXUBSNEN-BRGLROSXSA-N 320.473 4.808 30 1 DJEF CCCCCCCCc1cc(C(=O)O)ccc1/N=N/N(C)C 169315449 RQWKWLNSKJEZPP-VHEBQXMUSA-N 305.422 4.848 30 1 DJEF CC(C)[C@]1(O)C=C2CC[C@H]3[C@@](C)(C=O)CCC[C@]3(C)[C@H]2CC1 238769730 VMCUXGVSIPVUBQ-CENDIDJXSA-N 304.474 4.515 30 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WROMWYGCIZUROQ-SFUSBHMVSA-N 306.490 4.714 30 1 DJEF C=C(CO)[C@@H]1CCC(C)=CCCC(C)=CCCC(C)=C[C@H]1O 2356522845 VUIHPHBVTNHHIN-VQTJNVASSA-N 304.474 4.705 30 1 DJEF O=[N+]([O-])c1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1 5808138 JHEYFPZXCGHRPE-UHFFFAOYSA-N 314.345 4.622 30 1 DJEF CC[C@@H](C1=C(O)OC2(CCCCC2)CC1=O)c1ccccc1 6424524 AGHVKOYOAZXYOP-OAHLLOKOSA-N 300.398 4.642 30 1 DJEF O=C(/C(=C\c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1 27550265 LWNVZKQHJWTSJM-ZHZULCJRSA-N 316.356 4.521 30 1 DJEF C/C1=C/CC/C(C)=C/C(=O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC1 169364141 NADZCBHRMMBZFH-HQUJYFOTSA-N 304.474 4.992 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ccc(Cl)cc12 587911003 DKVIHSRBVPIIDF-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF Clc1cccc(C=NNc2ccnc3cc(Cl)ccc23)c1 299810717 XRKYRJFKHDBTQG-UHFFFAOYSA-N 316.191 4.988 30 1 DJEF O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)c1ccccc1 473086891 DDSNYQDZVBYTPU-DTQAZKPQSA-N 306.361 4.655 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c1 587187666 JILFAXQQWAJQBR-CYBMUJFWSA-N 301.393 4.736 30 1 DJEF CCCCCCCCCCC[C@@H](O)C[C@H]1CC(=O)C=C(C)O1 2356333579 UJMNOSJXLDJKDE-MJGOQNOKSA-N 310.478 4.920 30 1 DJEF COc1ccc(/C(=N/O)Nc2cccc(-c3ccccc3)c2)cc1 72183538 QIKTYPLEIJOOQS-UHFFFAOYSA-N 318.376 4.610 30 1 DJEF CC[C@H](Cc1cccs1)/N=C1\CC[C@H](C(C)(C)C)CCN1 169326585 LPISPYBZMRZLHE-LSDHHAIUSA-N 306.519 4.904 30 1 DJEF C/C1=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC/C(C)=C/CC1 169368633 KPAMHMMBEADFDP-HEJKUKFRSA-N 302.458 4.890 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(F)F)cc1 587912325 FDJFRIWDHXBCOF-UHFFFAOYSA-N 306.739 4.860 30 1 DJEF C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1[C@H](CC)CCOC 2356485811 UFSBKIDLLGCBLW-FPPGBKCQSA-N 322.489 4.913 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CC(=O)C[C@@]21C 2356654758 JHPRIWZCNRYXGI-BWPNAZKDSA-N 316.441 4.551 30 1 DJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)O 2356715338 HAJOZSCGDNIJGQ-OKHRCBHESA-N 320.473 4.567 30 1 DJEF CC(=O)/C(=N\Nc1ccccc1C)Sc1cccc(Cl)c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biogenic Cc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(C)cc2)cc1 34531451 ASAANTQURRPAPG-PHEQNACWSA-N 304.389 4.558 30 1 DJEF CCCCCCC/C(O)=C/C(=O)/C=C/c1ccc(O)c(OC)c1 101342448 GBNPYIWNMXJEMI-UCGRBFPMSA-N 318.413 4.786 30 1 DJEF CC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O 169296901 RNWHJFUXZQBBLK-KSOAMXKZSA-N 320.473 4.855 30 1 DJEF CC(=O)[C@@]1(C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C 253791518 SMHQTBXJLXZKNT-FLNLFJTMSA-N 314.469 4.724 30 1 DJEF C#CCCCCC#C[C@@H]1CCC[C@H]1C1=CC(=O)c2ccccc21 1631803 WTQJHBGXIKXKEU-QZTJIDSGSA-N 302.417 4.880 30 1 DJEF CC[C@H](CCCCCC#CC#C/C=C/C=C\Cl)OC(C)=O 13386156 PBRKYXWOYDVIQL-VZYCNMHXSA-N 306.833 4.594 30 1 DJEF CCCCCCCCCN[C@H]1CCc2cc(OC)ccc2C1 42965189 IYKRPQIESRFGSF-IBGZPJMESA-N 303.490 4.893 30 1 DJEF C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 84713299 WZOZVXFTOYPKBM-MZCKYBGVSA-N 320.473 4.567 30 1 DJEF CC(C)=C1C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]3O[C@@]3(C)CC[C@@H]12 101695013 DAAUGGLPOJTNDZ-SBXWZWAOSA-N 302.458 4.986 30 1 DJEF C#CCO[C@@H](c1cccs1)c1cc2ccccc2nc1Cl 1857540821 CINOBYYFBKSPKY-MRXNPFEDSA-N 313.809 4.689 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CC[C@@H]2O[C@@]2(C)CCC=C(C)[C@H](O)C1 2356531643 HHMNSEUJBOVFCF-ZRNYENFQSA-N 304.474 4.944 30 1 DJEF CCC/N=C/c1c(O)n(-c2cccc(Cl)c2)c2ccccc12 101321181 NIBVALRBDPORND-UDWIEESQSA-N 312.800 4.818 30 1 DJEF Cc1cccc([C@@H](O)[C@@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705246 PRMBUCYJPSIBJB-VSKRKVRLSA-N 316.400 4.836 30 1 DJEF CC(C)=CCC[C@]1(C)/C=C/C[C@@]2(C)O[C@H]2CC/C(CO)=C\C1 238735811 KUZQLAIQYSJYPN-AHQZYNBHSA-N 304.474 4.946 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 238769542 IGGYEFVJKTZVIB-LFAQGZIKSA-N 304.474 4.970 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)C[C@@H]2OC(=O)[C@]3(C)CCC[C@@]1(C)[C@@H]23 2356670713 ZOWGCPFSPASCRH-JEIKXUOUSA-N 300.442 4.823 30 1 DJEF CCCCCCCCCCC[C@H](O)[C@@H](N)Cc1ccc(O)cc1 2356795888 MPISMXPJOKVYGA-PMACEKPBSA-N 321.505 4.544 30 1 DJEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@]21CCCO1 253636138 UVAQHLGVSKJLTI-SOXBMFEASA-N 314.469 4.677 30 1 DJEF C=C[C@H](C)CC[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]1(C)O 2356415256 FYKNLZAMLDTXPG-IEYYFSCXSA-N 306.490 4.761 30 1 DJEF CC1=CCC[C@]2(C)O[C@@H]2C[C@]2(C)CC[C@@H](C(C)(C)O)[C@H]2CC1 2356430969 YAAAQPPNZGJCNT-QKMNUUQDSA-N 306.490 4.858 30 1 DJEF CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)([C@@H]4CO4)C=C3C(=O)C[C@H]12 2356528613 AZVDGFALOQJRGB-WGLCMCTQSA-N 302.458 4.533 30 1 DJEF C=C(CCC[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C)[C@@H](O)CO 14951587 PBNDEBMSZVPZCM-DKKFBQAASA-N 310.522 4.945 30 1 DJEF biogenic CCCCCCCCCCCCCC#CC1=N[C@H]1C(=O)OC 53213857 ULEFMTLKBBYEAF-GOSISDBHSA-N 305.462 4.687 30 1 DJEF C=C[C@@]1(C)O[C@]2(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C[C@@H]1O 238741989 MIZHVKCAJCIZAG-FTQUJXNBSA-N 306.490 4.714 30 1 DJEF Cc1ccc2c3c(cc([C@@H](C)S)nc13)-c1ccccc1C2=O 587102029 LGBYYQVKCBKNHW-LLVKDONJSA-N 305.402 4.745 30 1 DJEF CC[C@@H]1CC[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1 963205338 OIGJZADQJCQTNB-CEMLEFRQSA-N 316.448 4.825 30 1 DJEF CCCCCCCC=CCC[C@@H](O)[C@@H](N)Cc1ccccc1 2356800967 QIUSHFAEHPUWNI-VQTJNVASSA-N 303.490 4.614 30 1 DJEF CCCCCCCCCCCCCC(=O)C1=C(O)COC1=O 144341877 XOOMFMBOILELLH-UHFFFAOYSA-N 310.434 4.626 30 1 DJEF Cc1cccc(C(=O)[C@@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705242 UCDRONQWQOCONA-YADHBBJMSA-N 314.384 4.985 30 1 DJEF Cc1cccc([C@@H](O)[C@H]2O[C@@H]2c2ccc(-c3ccccc3)cc2)c1 169705248 PRMBUCYJPSIBJB-YPAWHYETSA-N 316.400 4.836 30 1 DJEF CC(C)(C)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278730 JWGYDPWTDPRBKA-UHFFFAOYSA-N 303.361 4.833 30 1 DJEF CCCc1cc(-c2nc(-c3ccc(C#N)cc3)cs2)ccn1 587921578 HVKPLYRYJZBXQP-UHFFFAOYSA-N 305.406 4.696 30 1 DJEF C=C1CCC[C@]2(C)CC[C@H](C(C)=C[C@H](O)[C@H]3OC3(C)C)C[C@@H]12 2356803114 WSUDCCYEEMTVFT-KVIJGQROSA-N 304.474 4.634 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O 43510915 RNWHJFUXZQBBLK-YURUWKFZSA-N 320.473 4.855 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2sc(C#N)cc12 587920565 HZFKRGYTFIXQLA-UHFFFAOYSA-N 323.804 4.835 30 1 DJEF Cn1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21 1772649158 XARRRMOGAAKFMH-LFIBNONCSA-N 305.352 4.530 30 1 DJEF C=C[C@]1(C)CC(=O)C2=C(C1)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C 14485466 UDVYNNUMZDSKNV-UXPWSPDFSA-N 300.442 4.644 30 1 DJEF biogenic C=C[C@@]12CC[C@@H](O1)[C@](C)(CCC[C@H](C)C(=O)CC=C(C)C)OC2 27883225 UBDGUERWSQNHRG-RNQOJCNYSA-N 320.473 4.611 30 1 DJEF C=C1CCC([C@H](C)CC(=O)CC(C)C)=C[C@@H]2[C@H]1CC[C@@]2(C)O 14502245 KJHRLBFVXWMEIX-XWPNQZOQSA-N 304.474 4.681 30 1 DJEF biogenic C/C1=C\C(=O)C[C@](C)(O)/C=C\[C@H](C(C)C)CC/C(C)=C/CC1 169364140 NADZCBHRMMBZFH-WPHQKTBVSA-N 304.474 4.992 30 1 DJEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cccc([N+](=O)[O-])c12 587645900 NXRCBKGIHGRKJM-SNVBAGLBSA-N 309.300 4.509 30 1 DJEF C=CCC1=C(O)C(=O)c2c(cc(C)c3c(C)c(C)ccc23)C1=O 14659949 CNLAZDIEZZHARW-UHFFFAOYSA-N 306.361 4.532 30 1 DJEF biogenic Cc1ccc(/C=C2\CCC[C@@H](CN(C)c3ccccc3)C2=O)cc1 98085393 WTLSJZLHVDPJEX-ZAQQZEBGSA-N 319.448 4.884 30 1 DJEF C=C1CCCC(C)(C)[C@H]1CC=C(C)[C@@H](O)CCC(C)=CCO 2356392100 OYWXIDXYJOXDPL-OALUTQOASA-N 306.490 4.785 30 1 DJEF C=C[C@]1(C)CC[C@H]([C@@](C)(O)C=CC=C(C)C(=O)O)C[C@H]1C(=C)C 2356559652 HKQOBFTZUDLIHH-XEYPJELSSA-N 318.457 4.509 30 1 DJEF C=C(CC[C@H]1C(=C)CCCC1(C)C)[C@H](O)CCC(C)=CCO 2356689637 RCJPBQXKRJHRGW-RBUKOAKNSA-N 306.490 4.785 30 1 DJEF COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1 59043305 MOFMTHLKCLOKNV-UHFFFAOYSA-N 315.442 4.941 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OCC2CC2)cc1 587907538 MZJYSCMKTXNYND-UHFFFAOYSA-N 312.796 4.537 30 1 DJEF CCCCCCCCCCC[C@@H](C=CC(=O)O)N=c1cc[cH-][nH]1 2356594307 PMNYLXZLLKUTQC-KRWDZBQOSA-N 319.469 4.565 30 1 DJEF COc1ccc(CCCC(=O)c2coc3cc(C#N)ccc23)cc1 587279317 RMQDZMFGGIBENZ-UHFFFAOYSA-N 319.360 4.519 30 1 DJEF O=c1cc([C@H]2CC[C@@H](S)CC2)oc2c1ccc1ccccc12 1857542861 HOFSLXFSYHAENV-OKILXGFUSA-N 310.418 4.902 30 1 DJEF CC1=C[C@H](O)CC(C)=CCC(=O)C(C)=C[C@H]2[C@@H](CC1)C2(C)C 2356432860 OQTLYSXEGAWSHV-KSZLIROESA-N 302.458 4.602 30 1 DJEF CC1=CC=C(C(C)C)[C@H](O)C[C@@]2(C)O[C@H]2CCC(C)=CCC1 2356537298 NPSBLVCLWPSNIZ-HSALFYBXSA-N 304.474 4.944 30 1 DJEF CC1=CC=C(C(C)C)[C@H](O)C[C@@]2(C)O[C@@H]2CCC(C)=CCC1 2356537299 NPSBLVCLWPSNIZ-VAMGGRTRSA-N 304.474 4.944 30 1 DJEF CC(C)=CC(=O)/C=C(\C)[C@@H]1CCC=C(C)[C@@H]1C(=O)C=C(C)C 144305035 GRNCYISFIYONAW-NBICIMBNSA-N 300.442 4.976 30 1 DJEF C=C(C)/C=C/Cc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 238748587 DRAMPMNRCNQDOE-VOTSOKGWSA-N 310.393 4.517 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccc(C)c(F)c1F 587915226 MKIGSCQOFFPLJZ-UHFFFAOYSA-N 306.739 4.529 30 1 DJEF O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccccc1 40950678 RMJRZJRXHKALIZ-UHFFFAOYSA-N 310.352 4.546 30 1 DJEF C[C@@H](O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253647232 RWBRUCCWZPSBFC-SYLAHVFFSA-N 316.485 4.515 30 1 DJEF C=C(C)[C@H]1CC(=O)[C@]2(C)C[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@@H]12 254010635 GUSAEAVUMKCIQK-QVHQYWGISA-N 302.458 4.842 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2cccc(C)c2n1 587913552 WJTQQIXESRRTBM-UHFFFAOYSA-N 307.780 4.605 30 1 DJEF N#Cc1ccc2nc(Cc3ccccc3-c3ccccc3)[nH]c2c1 587960189 YJMFZRICCONCES-UHFFFAOYSA-N 309.372 4.692 30 1 DJEF O=C1C=CC(=CC=C2C=CN(Cc3ccccc3Cl)C=C2)C=C1 1857537686 IMQXNUFSWLBIPI-UHFFFAOYSA-N 321.807 4.731 30 1 DJEF C=C(C)[C@@H]1C[C@@H]2O[C@@]2(C)CCC=C(C)CCC=C(C)C[C@H]1O 2356653240 HKKRCLYBYAFSQW-YRPNKDGESA-N 304.474 4.944 30 1 DJEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1-c1cccs1 27307618 GEPLWPIXSCGFIM-VQHVLOKHSA-N 322.385 4.722 30 1 DJEF CCCCCCCCOc1ccc2cc(C(=O)NO)ccc2c1 36241750 UZVOATCDMMYHHN-UHFFFAOYSA-N 315.413 4.698 30 1 DJEF COc1cccc(-c2csc(N/N=C3\CCC[C@@H](C)C3)n2)c1 58575970 QMAVUCVBJGVUIX-WOVJWYHUSA-N 315.442 4.797 30 1 DJEF N#C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)c(Cl)n1 95872994 SBEYCALFZTWYEU-JTQLQIEISA-N 314.669 4.548 30 1 DJEF CCOc1ccc(-c2c(C#N)c3ccc(OC)cc3n2CC)cc1 96908670 WPFIWSYJGIBFKP-UHFFFAOYSA-N 320.392 4.607 30 1 DJEF CC(C)CNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324020 CQCJYOROPJNGRF-UHFFFAOYSA-N 314.392 4.580 30 1 DJEF C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@H]3C[C@H](C)CN1C 238781690 GXEMWNLJOIOIIM-DHSIGJKJSA-N 308.469 4.611 30 1 DJEF C#C[C@H](O)[C@@H](CCCCCCC=CCCCCCC)C(=O)O 2356347026 IJCKPMJBMKKRIP-MSOLQXFVSA-N 308.462 4.549 30 1 DJEF CC1=CCCC2=C[C@@H](OC2=O)[C@H](C(C)C)CC[C@]2(C)O[C@H]2CC1 2356828385 IGBVBNCWEWYJRK-DMUMMCEESA-N 318.457 4.568 30 1 DJEF CCCCC[C@H]1/C=C/[C@H]2C=CC(=O)[C@@H]2C/C=C/CCCC(=O)O1 85892902 XVEUTSYMDSLSBX-JLGPIWRLSA-N 316.441 4.536 30 1 DJEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@](C)(CO)[C@@H]3CC[C@@]2(C)O1 138676876 MONXCRDSDZQGGT-JBKQDOAHSA-N 306.490 4.715 30 1 DJEF CCCCCCCCCCCc1ccc2c(O)nc(O)nc2n1 587561463 QOFASTYWJMJMST-UHFFFAOYSA-N 317.433 4.509 30 1 DJEF CC1=C[C@H](O)CC(C)=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC1 2356640567 HQCVRJOFBONDTQ-QRFRQXIXSA-N 302.458 4.602 30 1 DJEF O=C1C=CC=CC1=C1Nc2c(c3ccccc3c3ccccc23)N1 100492743 NCFSBBKKVDVFDS-UHFFFAOYSA-N 310.356 4.737 30 3 DJEF CO[C@@H]1c2cc(-c3ccccc3)cnc2C=Cc2c(C#N)cccc21 45319606 XJJGXADVURBLRN-QFIPXVFZSA-N 324.383 4.840 30 1 DJEF C=C(C)C1=CC=C(C)CCC=C(C)CC[C@H](O)[C@](C)(O)CC1 2356403409 HRWKDFWXYPOTOE-VQTJNVASSA-N 304.474 4.848 30 1 DJEF C/C1=C/C(=O)[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC/C(C)=C\CC1 38603127 KPAMHMMBEADFDP-PTVTUDBTSA-N 302.458 4.890 30 1 DJEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@@]21C 100781091 MKABKMLRRKPPCP-RSPOEFSDSA-N 316.441 4.529 30 1 DJEF endogenous,in-man C=C(C)[C@@H]1C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(\C)[C@H](O)C1 141078667 HHMNSEUJBOVFCF-KDNSCCTMSA-N 304.474 4.944 30 1 DJEF COc1ccc(Cl)cc1C#CCc1cccc2c1CCCC2 587898287 IDZGNAICJZDILH-UHFFFAOYSA-N 310.824 4.822 30 1 DJEF CC(C)[C@@H]1C(=O)C2=C(C[C@@H]1O)[C@]1(C)CCCC(C)(C)[C@H]1CC2 2356378234 BRFBJSONCDIBSV-CLWJZODNSA-N 304.474 4.515 30 1 DJEF C=C[C@@](C)(O)CC/C=C1/C[C@H](/C=C(\C)CCC=C(C)C)OC1=O 238749881 AYKMUWWDCKYTDG-HCWGZADXSA-N 318.457 4.638 30 1 DJEF Clc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901087 IUVFIOGWPBUUBR-UHFFFAOYSA-N 318.763 4.876 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2cc[nH]c2c1 587907949 XTOAHFVDJWZMES-UHFFFAOYSA-N 316.187 4.883 30 1 DJEF CCCCCCCC=C(C)C(O)=C1C=C(C(=O)CC)OC1=O 2356715319 WCPYCTRXCHJSFX-UHFFFAOYSA-N 306.402 4.525 30 1 DJEF CCc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)o1 2007957 PNQNSWREAWSGSX-PXLXIMEGSA-N 318.420 4.878 30 1 DJEF CC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13736372 FCLHZVTXXAVKHH-NRPQEYHISA-N 314.469 4.724 30 1 DJEF C=C(C)[C@@H](CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O 26739225 ZWXNYXIUPZQNRL-CVNFFVDQSA-N 321.420 4.961 30 1 DJEF C[C@@H]1CCC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1 28951730 PHRXHZRDJNSXDF-FTRNENOISA-N 310.426 4.660 30 1 DJEF CCCO/N=C1/CCCCCCCCCCC(=O)NCCC1 103167555 RIDILXJDPSBBQW-JZJYNLBNSA-N 310.482 4.580 30 1 DJEF C=CC[C@@H]1CCCC[C@@]12CC(=O)c1ccc(O)c(CCC)c1O2 587485511 VOZKGHLGYDFRCR-JLTOFOAXSA-N 314.425 4.815 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@@H]2N=O 587907003 AOCDUTSTNJCAGI-KRWDZBQOSA-N 311.768 4.502 30 1 DJEF C=C[C@]1(C)CCC2=C(C1=O)[C@H](O)C[C@@]1(C)C(C)(C)CCC[C@@]21C 2356456612 LGEOTXGZJYVZKN-IDCXYZFESA-N 316.485 4.826 30 1 DJEF CCCCCCCCCCCCC/C=C1\C[C@H](O)COC1=O 73277797 KQDQXJXWFRWWFK-UMADGWCESA-N 310.478 4.922 30 1 DJEF C/C1=C\C[C@@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC[C@]2(C)O[C@H]2CC1 101693329 UOOSOJLICIHJEA-DXXDLBJKSA-N 302.458 4.842 30 1 DJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@@H](O)CC(C)=CC(=O)O 2356583535 WWOKEZLDOVSYHX-NDLGOLERSA-N 320.473 4.567 30 1 DJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@H]([C@H](C)O)CCC[C@]12C 2356782145 CWQVSKCZTONNGB-PRHYDEJPSA-N 306.490 4.617 30 1 DJEF Fc1cc(F)cc(/C=N/Oc2cc(Cl)cc(Cl)c2)c1 13611104 LNPCCXQORLVMKU-CNHKJKLMSA-N 302.107 4.685 30 1 DJEF CC(C)Nc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N 20458572 FCPHWTCSBJXRAJ-UHFFFAOYSA-N 311.332 4.521 30 1 DJEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CC#N 587625216 BYPJIJMUTJGQCI-UHFFFAOYSA-N 306.209 4.580 30 1 DJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1911579131 JDDFEGRVSLTTSR-QLVBRGBCSA-N 314.469 4.724 30 1 DJEF CC(=CC(=O)O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356542074 SLMFLTPPPXRYHP-SJFSSXKUSA-N 318.457 4.775 30 1 DJEF N#CC1(c2ccccc2)CCN(CCCCc2ccccc2)CC1 40952771 IJFBHUIFPTXRGV-UHFFFAOYSA-N 318.464 4.567 30 1 DJEF CCC[C@H](C)C[C@H](C)C=C(C)C=C(C)C1=C(C)C(=O)[C@@](C)(O)O1 2356511554 KZLGFUZEKMOLGG-YRVVQQKDSA-N 320.473 4.923 30 1 DJEF N#C[C@H]1c2ccc(Br)cc2C=C[C@H]1c1ccccc1 133277 KTUAEQBBERGTSN-DOTOQJQBSA-N 310.194 4.867 30 1 DJEF C=C1[C@@H](C)CC[C@]2(C)c3c(cc(C(C)C)c(O)c3O)C(=O)C[C@@H]12 238732402 XVBWODNQSMPMJZ-ORBZYBPHSA-N 314.425 4.668 30 1 DJEF N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2cc(F)ccc12 587634103 SGNFNWCLSCQCOM-UHFFFAOYSA-N 320.245 4.744 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C2=CCOCC2)cc1 587906897 YHTCRHCWVPYAPI-UHFFFAOYSA-N 324.807 4.552 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C)n(C)c12 587911440 HLMMLKCZFRFYBG-UHFFFAOYSA-N 309.796 4.549 30 1 DJEF O=C1/C(=C/c2ccccc2F)CCc2nc3ccccc3cc21 1857767493 BKWLWVFSYIPLCX-RVDMUPIBSA-N 303.336 4.586 30 1 DJEF C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 33831115 LNWOKEZJIRLIDO-OHFXNVFCSA-N 320.473 4.567 30 1 DJEF C/C=C1\C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 137418947 FZLHJBYSYBKMAV-QSLBUEIISA-N 316.485 4.515 30 1 DJEF C=C1CC/C=C(/C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1O 169338902 BPCYMUXHHKFEGG-ZJKKIBJPSA-N 302.458 4.746 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)ccc1Cl 587900207 KQQPDBTWSCBQKA-UHFFFAOYSA-N 319.187 4.604 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@H]1CCC(C)=CC(=O)O 2356729786 JRQNECBEDKYFPC-QKLQHJQFSA-N 318.457 4.775 30 1 DJEF C=C(CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](O)CO 85992215 GEXAAFOIYBQWRR-GGPKGHCWSA-N 306.490 4.619 30 1 DJEF C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CCC1=O 169315257 XQEIHGLRZVLPOP-UJRNHSKOSA-N 314.425 4.600 30 1 DJEF N#CCc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1 299863204 OVDLXPRUBABLSI-UHFFFAOYSA-N 315.401 4.796 30 1 DJEF CC1=CC[C@](C)(O)[C@@]2(C)CC[C@H]3C(=C(C)C)C(=O)C[C@]3(C)C[C@H]12 5837013 DKDSPYJCWVOPKW-LPKWFMKBSA-N 316.485 4.826 30 1 DJEF COC(=O)[C@]1(CCCCCCCCCCc2ccccc2)CO1 26275544 OOIRRBBKROCFMS-FQEVSTJZSA-N 318.457 4.682 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=CC(=O)C=CC1=O 43273663 YXWACNOEJIDFIN-FBBABVLZSA-N 312.453 4.810 30 1 DJEF C#CCC1(c2nc3ccc(C(F)(F)F)cc3[nH]2)CCCCC1 586877560 DKUNCEXHSCKOOP-UHFFFAOYSA-N 306.331 4.807 30 1 DJEF C=CC[C@]1(c2ccccc2)Oc2ccccc2-n2cccc2C1=O 5498658 ZKNFDJZITOUUHS-OAQYLSRUSA-N 315.372 4.524 30 1 DJEF N#Cc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 8536621 LHDHGTQRVCVMKJ-UHFFFAOYSA-N 322.371 4.677 30 1 DJEF O=C(/C(=C\c1ccc(O)cc1)c1ccccc1)c1ccc(O)cc1 27550816 XNELEDPXUZNOFL-ZHZULCJRSA-N 316.356 4.521 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 38927918 NSRKLZRKJJQJLD-LPXKSRHMSA-N 322.489 4.649 30 1 DJEF biogenic,in-vitro CC(C)CCCc1ccc2c(c1)C(=O)C(Cl)=C(Cl)C2=O 96914032 QRPFJXKTWHPOKX-UHFFFAOYSA-N 311.208 4.734 30 1 DJEF C/C(=N\Nc1nc2c(C)cccc2s1)c1c(F)cccc1F 103271764 ILORQMAGISTYLC-KEBDBYFISA-N 317.364 4.719 30 1 DJEF C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C(C(=O)O)C[C@H]12 33832145 SOBYMLTWZSESRW-XKBGQOJESA-N 320.473 4.567 30 1 DJEF biogenic,in-vitro N#Cc1ccc(C2=NO[C@H]3CCCCCC[C@@H]23)cc1C(F)(F)F 95577357 NKSCWPBTNSEPOZ-HIFRSBDPSA-N 322.330 4.650 30 1 DJEF C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169340773 HUXVXDBDSQREEC-VUGVDVOVSA-N 320.436 4.709 30 1 DJEF CCCCCCC/C(O)=C\C(=O)/C=C/c1ccc(O)c(OC)c1 238789457 GBNPYIWNMXJEMI-RHYUXORRSA-N 318.413 4.786 30 1 DJEF Cc1ccc(/C=N/c2cccc3c(-c4ccncc4)ccnc23)o1 38440986 NVLDAVRIOSYNGQ-YDZHTSKRSA-N 313.360 4.949 30 1 DJEF C=CCc1cccc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c12 587022320 WWEXTJQDSTXMMA-UHFFFAOYSA-N 320.421 4.718 30 1 DJEF CC1(C)CCC[C@H](C#N)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587503912 JDOGVVTWSGFPFR-VFNWGFHPSA-N 323.436 4.619 30 1 DJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@H](O)CC(C)=CC(=O)O 2356583536 WWOKEZLDOVSYHX-PNDFQMOFSA-N 320.473 4.567 30 1 DJEF C[C@H]1CCC/C(=N\Nc2nc(-c3ccc(C#N)cc3)cs2)C1 28951732 PHRXHZRDJNSXDF-PQXWDWFGSA-N 310.426 4.660 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C)C[C@H](O)C=C(C)[C@H](O)C1 2356485435 GNHCOOWDEKAJLG-HSALFYBXSA-N 304.474 4.704 30 1 DJEF CCCCCCCCCCC[C@H](O)[C@H](N)Cc1ccc(O)cc1 2356795889 MPISMXPJOKVYGA-UXHICEINSA-N 321.505 4.544 30 1 DJEF COc1ccccc1C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1 36388389 ORSHBWAKMXGSSF-CQSZACIVSA-N 312.796 4.879 30 3 DJEF CCCCNc1c(Cl)c(Cl)c(C#N)c(Cl)c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endogenous,in-man CCCCCCCCCCN1CCc2cc(O)c(O)cc2C1 43543945 KPGIJVPFAJCNNY-UHFFFAOYSA-N 305.462 4.597 30 1 DJEF C=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)C[C@@H]1O 211815263 XVLUZPKWCBLGKQ-QYBVRUJRSA-N 302.458 4.746 30 1 DJEF CC(C)(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)cc1 587646954 NRIMZDFIODTRQY-UHFFFAOYSA-N 319.364 4.912 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@H]1C=C[C@H]1CC=CCCCC(=O)O1 2356461110 VZWNYWSEUACDLE-QYZOEREBSA-N 316.441 4.655 30 1 DJEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@H]1CCC(C)=CCO 2356662760 FMZFOWXEZVDRBV-NSHGMRRFSA-N 304.474 4.683 30 1 DJEF CCCCCC[C@@H]1[C@@H](CO)C[C@@H]2CC3=C(C)C(=O)C[C@@]31C2(C)C 85549732 ZMYXZEXZPSFFAN-LHUKNYEISA-N 318.501 4.907 30 1 DJEF biogenic,in-vitro CCCCCCCC#CCC#CCC#CCC#CCCCC(=O)O 102182545 GVGOPWDYQYWCIZ-UHFFFAOYSA-N 324.464 4.786 30 1 DJEF CCCc1ccc(Oc2ccc(OC/C=N/OCC)cc2)cc1 103289302 LWDWUQOIYYAPDA-XSFVSMFZSA-N 313.397 4.833 30 1 DJEF CCCCCCCCCCC[C@H](O)C[C@H]1CC(=O)C=C(C)O1 473109897 UJMNOSJXLDJKDE-HKUYNNGSSA-N 310.478 4.920 30 1 DJEF C[C@H](c1nc2ccc(C#N)cc2[nH]1)c1ccccc1C(F)(F)F 587096421 AXCWFDBIOMJMKZ-JTQLQIEISA-N 315.298 4.605 30 1 DJEF CCC[C@@H](C)[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587502265 FJYYXBRPFSCUKR-VLIAUNLRSA-N 311.425 4.619 30 1 DJEF CCCCCCCC[S@](=O)CCCCCCCCC(=O)O 100796972 GVTZRCXJWFEGSF-OAQYLSRUSA-N 318.523 4.911 30 1 DJEF O=C1/C(=C/c2cccc(Cc3ccccc3)c2)Oc2ccccc21 169334638 MAZQVFPYPZZDSX-QNGOZBTKSA-N 312.368 4.894 30 1 DJEF N#Cc1ccc2c(C(=O)c3ccc(Cl)c(Cl)c3)coc2c1 587278260 LSESZDQURPUWJT-UHFFFAOYSA-N 316.143 4.842 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ncoc1-c1ccccc1 587898480 KVUWSKRSQYNQJN-UHFFFAOYSA-N 323.779 4.598 30 1 DJEF COc1ccc(Cl)cc1C#CCc1ccccc1C(F)F 587914882 PVENQGFCADETBA-UHFFFAOYSA-N 306.739 4.880 30 1 DJEF CC1=CC(=O)/C(=C2\CC(c3ccco3)=Nc3ccccc3N2)C=C1 104003946 XBDYUAZIZNLCQG-SAPNQHFASA-N 316.360 4.555 30 3 DJEF C/C=C/CCCCCCCCC(=O)C1=C(C)C[C@H](C)OC1=O 13452407 LDTOSUNDGREUIH-APHBUQMISA-N 306.446 4.904 30 1 DJEF C=C(C)CCOc1ccc([C@H](CC(=O)O)c2ccccc2)cc1 14978853 YALNAAZBMAIVFU-LJQANCHMSA-N 310.393 4.638 30 1 DJEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](C)[C@@]2(C)O)[C@H]1CC/C(C)=C/C(=O)O 66124278 KKSRPYFDSRXBHV-PIGWEYSDSA-N 320.473 4.567 30 1 DJEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccccc2Cl)cc1 71329421 LSRVYQJWBXDIID-UTLPMFLDSA-N 311.812 4.702 30 1 DJEF CCCCCC/C=C\C=C/C=C/[C@@H]1OC(=O)CC/C=C\C[C@@H]1O 140337588 YHSIMUQNXIQUIR-YYTKBZHWSA-N 318.457 4.638 30 1 DJEF CC(C)(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)cc1 587647468 YPUOUIOBTHMTMK-UHFFFAOYSA-N 319.364 4.912 30 1 DJEF N#Cc1ccccc1-c1ccc(CNc2ccc(O)cc2)cc1 653862761 JGOOJNWFTRVCQX-UHFFFAOYSA-N 300.361 4.543 30 1 DJEF CCCCC/C=C(/C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 43300302 JZIIVQLOHITIQA-WOJGMQOQSA-N 323.436 4.850 30 1 DJEF C=C1CC/C=C(\C)CCC2=C(C(C)C)C(=O)C[C@@]2(C)CC1=O 101530671 MVHNKCBUOUIONY-CDXDBMBRSA-N 300.442 4.954 30 1 DJEF COc1ccc([C@H]2CC(O)=C/C(=N/Cc3ccccc3)C2)cc1 101731400 OOHYBFYYXLKUFO-STIUTOJCSA-N 307.393 4.656 30 1 DJEF CCC[C@H](c1nc2cc(C#N)cc(Br)c2[nH]1)C(C)C 587955695 UCOIMCKLRWLTNC-NSHDSACASA-N 320.234 4.737 30 1 DJEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NC1CCCCC1 2356316459 LDKCRZIITDVWFJ-JENIJYKNSA-N 316.489 4.594 30 1 DJEF C=C1CC[C@@H]2O[C@]2(C)C[C@H](O)C2=C(C)CC[C@@H](CC1)C2(C)C 2356489176 MIWIEPRKDYJOAK-NHAYFPRASA-N 304.474 4.778 30 1 DJEF C=CCc1cccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12 587175496 UWBVMELKGNRGPU-UHFFFAOYSA-N 305.356 4.503 30 1 DJEF N#Cc1ccc(-c2nc3cc(Cl)ccc3c3c2CCCN3)cc1 653812730 UEQQSUPEYPUIBA-UHFFFAOYSA-N 319.795 4.785 30 1 DJEF CCC(CC)n1c(=S)[nH]c2ccc(-c3ccc(C#N)n3C)cc21 28869059 GHEHCPCEQODWQK-UHFFFAOYSA-N 324.453 4.937 30 1 DJEF CC1CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1 60128903 VDDGVPAZZXUQKP-UHFFFAOYSA-N 318.464 4.618 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)cc1F 587915345 LIGVZFRTDNWUSG-UHFFFAOYSA-N 309.167 4.849 30 1 DJEF C=CCC(C)(C)c1nc2cc(Br)c(C)c(C)c2[nH]1 587954160 GHWFGUDNXKLJCR-UHFFFAOYSA-N 307.235 4.796 30 1 DJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1OC 36388275 XGQLBSYPAHJCQC-GOSISDBHSA-N 322.404 4.542 30 3 DJEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2O[C@H](c2ccccc2)C=C3)O1 13299275 VVPMOJMAMXGTAR-ROUUACIJSA-N 320.388 4.722 30 1 DJEF biogenic C/C1=C/C=C(/C(C)C)[C@@H](O)C[C@]2(C)O[C@@H]2CC/C(C)=C/CC1 195303231 NPSBLVCLWPSNIZ-XLJKBHGRSA-N 304.474 4.944 30 1 DJEF CC(=CCC[C@H](C)[C@@H]1CC[C@@H](C)[C@]12CC=C(C)C(=O)C2)CO 2356823811 GOZGJKYUKRWFOO-ZNWBIBPKSA-N 304.474 4.683 30 1 DJEF CC(C)=C1C(=O)C[C@]2(C)C[C@H]3C(=C(C)CC[C@@H]12)CC[C@@]3(C)O 5831539 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2356521023 HELSLPPFBNDURG-JRBPQWBISA-N 302.458 4.616 30 1 DJEF C=CC[C@H](O)[C@H](C)C[C@H](C)CC[C@H](C)Cc1ccc(O)cc1 2356820906 FPIYXLOSNOSBBZ-YZLZLFLDSA-N 304.474 4.950 30 1 DJEF CCOC(=O)[C@H](CCc1cccc(N=[N+]=[N-])c1)c1ccccc1 71318361 MXHNYLRHTVSMMK-QGZVFWFLSA-N 309.369 4.908 30 1 DJEF COc1ccc(/C=C/C(=O)c2ccccc2-c2cccnc2)cc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c2ccccc2)c2ccccc2)CC1 27625598 XCYGHYMVPSURQN-HAVVHWLPSA-N 320.480 4.967 30 1 DJEF 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314.425 4.668 30 1 DJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CC[C@H](C)CC=O 100781157 IGGYEFVJKTZVIB-VRCPBSEVSA-N 304.474 4.970 30 1 DJEF endogenous,in-man C=C1CC/C=C(/CO)C/C=C2/[C@H](C(C)(C)O)CC[C@@]2(C)CC1 137704451 YNKXGNNMIQFXGP-WHPOKTDWSA-N 304.474 4.539 30 1 DJEF C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 238743358 LMODNMXJBXUOQF-LWASTNQWSA-N 320.473 4.567 30 1 DJEF N#Cc1cc(Cl)c2[nH]c(CCCCCCN=[N+]=[N-])nc2c1 587259777 IKXZGYYXFXMWNT-UHFFFAOYSA-N 302.769 4.501 30 1 DJEF CC(=CCO)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H]1O[C@@]12C 2356449271 HGMGJEFSKVQLJY-FFDFYAMSSA-N 306.490 4.715 30 1 DJEF CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(CC=O)OCC3=CC[C@H]12 2356607784 QKRLSTXWVJGMCS-LFGUQSLTSA-N 304.474 4.923 30 1 DJEF C=C1CCC=C(C)CC[C@@H]2[C@@H](C=CC=C(C)C)C(=O)OC[C@H]12 2356628400 RFRJYQMIDFOCET-GUDVDZBRSA-N 300.442 4.991 30 1 DJEF CC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC[C@H](C)CCO 2356652381 YQBWIXCLEMHBEA-TYIJSKFUSA-N 306.490 4.763 30 1 DJEF CC/C=C/C/C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)OC 33820448 WJRQEOOGBUSIOJ-ICLVGKJWSA-N 308.462 4.960 30 1 DJEF C/C1=C/C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC/C(C)=C/CC1 169290559 NPSBLVCLWPSNIZ-JZBYRVDLSA-N 304.474 4.944 30 1 DJEF C=C(C)[C@@H]1C/C=C(/CO)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1 169318463 IARQGWSRSWYGLX-IRKKMCKESA-N 304.474 4.946 30 1 DJEF C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1cccnc1 169728137 QVIHAKLYDLTYTF-PIBWJKQFSA-N 319.393 4.922 30 1 DJEF CCCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587445884 PMTUGEVGHZARHC-DNVCBOLYSA-N 302.414 4.562 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(C)C)c(C)c1 587902574 ZBUZEUUFLJDEBR-UHFFFAOYSA-N 314.812 4.844 30 1 DJEF ClC1=C(Cl)C(Cl)=C(Cl)C1=NNC1CCCCC1 1772615787 YBCAIRMUGUEHLO-UHFFFAOYSA-N 314.043 4.657 30 1 DJEF CC(C)=CCC[C@]1(C)[C@@H]2C=C(C)C(=O)C[C@@H]3O[C@@]3(C)CC[C@@H]21 2356550104 KZKCIAUBLOUTEW-DLRXZHIHSA-N 302.458 4.842 30 1 DJEF C=C[C@]1(C)CO[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]2(C)C1 2356582703 UKYVQWYUNPASLM-LZHQGQFHSA-N 306.490 4.571 30 1 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C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC[C@H](C)CCO 230161827 GTIFKCGLBKITLG-IVGZAAIESA-N 306.490 4.763 30 1 DJEF Cc1ccc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1C#N 587189158 ZFKUYROMJZHLGO-UHFFFAOYSA-N 319.261 4.568 30 1 DJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(F)c1F 587914637 AJDTVTUWNKUJHE-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF C/C1=C\C=C(\C(C)C)[C@@H](O)C/C(C)=C/CC[C@@]2(C)O[C@@H]2CC1 136300769 PCMPUZKTDZWKHY-HYDUYDDSSA-N 304.474 4.944 30 1 DJEF C=C[C@@](C)(O)CC[C@@]1(C)C2=C(C(=O)C[C@H]1C)C(C)(C)CCC2 238772696 FWFBZUUFTXXPIW-JSNMRZPZSA-N 304.474 4.826 30 1 DJEF C=C1CCC2=CC[C@H](C(C)C)[C@]2(C)[C@H]2C[C@](C)(O)C[C@@H](C1)O2 15169765 AQGFEPRZBFLSNB-LASHMREHSA-N 304.474 4.634 30 1 DJEF biogenic CCCCn1c(Nc2ccc(F)cc2)nc2cc(C#N)ccc21 40845398 DZKHHMIANPJLSG-UHFFFAOYSA-N 308.360 4.591 30 1 DJEF Cc1cc(Cl)cc2nc(CSc3ccccc3C#N)[nH]c12 586964667 JENRDXZSKNTIBA-UHFFFAOYSA-N 313.813 4.689 30 1 DJEF O=C([C@H]1O[C@@H]1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 5540289 OMIQGPLZYHXYBR-BJKRJEDCSA-N 316.828 4.565 30 1 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FC(F)(F)c1cc(Cl)c2[nH]c(C#Cc3ccccc3)nc2c1 587953873 VSTSKAZKFJPVMA-UHFFFAOYSA-N 320.701 4.635 30 1 DJEF CC(C)=CC(=O)C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1 2356411127 IIKVFKAVHHXLRJ-UXPWSPDFSA-N 300.442 4.810 30 1 DJEF CCCCCCCCCCC[C@@H](O)[C@@H](N)Cc1ccc(O)cc1 2356795890 MPISMXPJOKVYGA-VQTJNVASSA-N 321.505 4.544 30 1 DJEF C=C(CC(=O)O)C(=O)CC1=C(C)CC[C@@H]2C(C)(C)CCC[C@]12C 14619716 MQAVQJCOJUUCSP-YLJYHZDGSA-N 318.457 4.919 30 1 DJEF biogenic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c1ccc(Cl)cc1)c1ccc(N2CCCC2)cc1 40977077 CKUPDBBRDMNVSW-LFYBBSHMSA-N 311.812 4.836 30 1 DJEF CC1=CCC[C@@H]2[C@@](C)(CC[C@H](C=O)CC(=O)O)[C@H](C)CC[C@@]12C 86035864 URGHRZVTTBFQLL-ORZNMBHWSA-N 320.473 4.855 30 1 DJEF COc1ccc(/C(=N\c2ccc(O)cc2)Nc2ccccc2)cc1 96914209 FJBSSSCDVZBEKT-UHFFFAOYSA-N 318.376 4.591 30 1 DJEF C/C=C(/C)C(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1 238747690 RMUSHFWFLYHHNI-XOZJMPKGSA-N 318.457 4.784 30 1 DJEF N#Cc1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1 653714292 VTMALTUEKXJTDH-UHFFFAOYSA-N 317.369 4.624 30 1 DJEF Cc1ccc(/C=C2\CCC[C@H](CN(C)c3ccccc3)C2=O)cc1 98085392 WTLSJZLHVDPJEX-ZWUNQBBJSA-N 319.448 4.884 30 1 DJEF C=C[C@@](C)(O)CCC=C1C[C@@H](C=C(C)CCC=C(C)C)OC1=O 2356433211 AYKMUWWDCKYTDG-UYAOXDASSA-N 318.457 4.638 30 1 DJEF CC[C@H](C)C=CC#CCCCCCCCCCN(C)CCNC 2356783676 LWKDZEJEHVOOAP-NRFANRHFSA-N 320.565 4.864 30 1 DJEF CC#CCCCCCCCc1nc2cc(F)c(F)c(F)c2[nH]1 587956444 CCQJDNAKHQJQMO-UHFFFAOYSA-N 308.347 4.887 30 1 DJEF C=C[C@@]1(C)CC[C@H]2[C@@](O)(C1)C(=O)C[C@H]1C(C)(C)CCC[C@@]12C 685935568 LYKJEJVAXSGWAJ-OPTDIUSFSA-N 304.474 4.515 30 1 DJEF biogenic,in-vitro C/C=C(/C)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C=C12 14450217 SAOVQBGYRBTVLK-KSEJUSODSA-N 316.441 4.536 30 1 DJEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H](C)C(=NO)[C@@H]2C)cc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n1c(C)c(C)c2ccnc(OCc3ccc(F)cc3)c21 38207669 HQCFKFVUMUQNAO-UHFFFAOYSA-N 310.372 4.557 30 1 DJEF CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 96906536 HUFNNJRVQABNLK-JTNBANDZSA-N 322.452 4.907 30 1 DJEF C/C1=C/[C@@H](O)C/C(C)=C\CC(=O)/C(C)=C\[C@@H]2[C@H](CC1)C2(C)C 195113467 OQTLYSXEGAWSHV-BBROTZTFSA-N 302.458 4.602 30 1 DJEF C=C(C)/C1=C/C=C(\C)CC/C=C(\C)CC[C@@H](O)[C@](C)(O)CC1 238788674 HRWKDFWXYPOTOE-RLFZEKDQSA-N 304.474 4.848 30 1 DJEF O=C1CCCC2=C1[C@@H](c1c[nH]c3ccccc13)c1ccccc1O2 299838779 QYKFIWKEXXEXBA-HXUWFJFHSA-N 315.372 4.699 30 1 DJEF COc1ccc(-c2csc(N/N=C/C3CCCCC3)n2)cc1 473099430 FREGPAVBMHJPCQ-WOJGMQOQSA-N 315.442 4.797 30 1 DJEF C#CCC1(c2nc3cccc(Br)c3[nH]2)CCCCC1 586877577 FFJFQNXHFYKNNT-UHFFFAOYSA-N 317.230 4.551 30 1 DJEF C[C@H](C#N)c1cccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)c1 587188554 STSYOVQELOGNMY-SNVBAGLBSA-N 315.298 4.876 30 1 DJEF C/C(=N/Cc1ccccc1)Nc1nnc(-c2ccccc2C)s1 40464971 IUYZUZRXTNSVBA-UHFFFAOYSA-N 322.437 4.544 30 1 DJEF CCCCCCCCCCCSc1ncnc2nc[nH]c12 44005942 LYNFOIQHYSFTGO-UHFFFAOYSA-N 306.479 4.976 30 1 DJEF Cc1cc(/C=C2\C(=O)[C@]3(C)CC[C@H]2C3(C)C)ccc1[N+](C)(C)C 84403490 PIQZAZWTLJXHDL-OIWKVIMASA-N 312.477 4.600 30 1 DJEF C=C1CC[C@@H]2[C@@](C)(CO)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCO 238742179 XKLVIEHPOZBIKV-FKICDVMDSA-N 308.506 4.556 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(C)C)s1 587920230 AHWPFJXPRKRCJF-UHFFFAOYSA-N 318.825 4.649 30 1 DJEF COc1ccc(-c2csc(N/N=C3/CCC[C@H](C)C3)n2)cc1 40430075 YVZXLXBAZVCFKA-DSVMPHHWSA-N 315.442 4.797 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C#N)cc1 587905583 ANWWHLUWNVHLHB-UHFFFAOYSA-N 309.796 4.550 30 1 DJEF CCC=CCC=CC[C@@H]1O[C@@H]1C=C[C@@H]1CC=CCCCC(=O)O1 2356461109 VZWNYWSEUACDLE-GBESFXJTSA-N 316.441 4.655 30 1 DJEF C=C(C)C[C@@H]1C[C@H](C)[C@@H]2CC[C@](C)(NC=O)[C@@H]3CCC(=C)[C@H]1[C@H]23 2356734898 DIGFXLWYKNYMMN-KXUZYRSSSA-N 315.501 4.722 30 1 DJEF O=C([C@H]1O[C@H]1c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 5540290 OMIQGPLZYHXYBR-OQXXPCHLSA-N 316.828 4.565 30 1 DJEF N#Cc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1 473084656 TUZHRJYDQGPSGA-UHFFFAOYSA-N 300.361 4.543 30 1 DJEF C=CCC(C)(C)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 587954528 YXBVQMAIBCCNNW-UHFFFAOYSA-N 304.393 4.648 30 1 DJEF C=C(C)[C@@H]1CC=C(C)CCC=C(C(=O)O)CCC=C(CO)CC1 2356839528 LVJDBOJIACHMMU-GOSISDBHSA-N 318.457 4.799 30 1 DJEF CCCCCCC#CCC#CCC#CCCCCCC(=O)O 102182578 ZYRLCLLIRDCCSE-UHFFFAOYSA-N 300.442 4.782 30 1 DJEF C=C[C@@](C)(O)CC[C@H]1C(C)=CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C 238769464 OZZHGCYPWHSLKA-MSJBJCGKSA-N 320.473 4.567 30 1 DJEF C=CCc1cc(OC)c2oc(-c3ccc(O)c(OC)c3)c(C)c2c1 13383551 QPDWSFOINDDQGZ-UHFFFAOYSA-N 324.376 4.860 30 1 DJEF biogenic O=C1C(/C=N/c2cccc(C(F)(F)F)c2)=C(O)c2ccccc21 104690153 XXMPHPLMYHJQCV-ZVBGSRNCSA-N 317.266 4.573 30 1 DJEF COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1OC 587903225 XYILBAIEZTVXLH-UHFFFAOYSA-N 322.791 4.910 30 1 DJEF O=C(C(=Cc1ccc(F)cc1)c1ccccc1)c1ccc(O)cc1 1857622624 ZQVQDZSYELVEIM-UHFFFAOYSA-N 318.347 4.955 30 1 DJEF CC1=CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC1=CC(=O)C[C@@H]1O 2356546163 BUUBMCADQUVUHZ-RCLSDMTESA-N 316.485 4.826 30 1 DJEF CC1=C2CC[C@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)[C@H]2CCC1=O 14615264 QDQZGMMYQOVBSE-YGOSVGOTSA-N 306.446 4.609 30 1 DJEF biogenic C/C1=C/CC/C(C)=C/C=C(\C(C)C)[C@@H](O)C[C@]2(C)O[C@H]2CC1 169290560 NPSBLVCLWPSNIZ-VQIJQSPESA-N 304.474 4.944 30 1 DJEF COc1ccc(Cl)cc1C#Cc1c(Cl)ccc(F)c1F 587916517 NVOJTTWTFXRCQC-UHFFFAOYSA-N 313.130 4.680 30 1 DJEF CCCC/C(=N\c1ccc(OC)cc1)C1=C(O)CCCC1=O 18164854 FDIBMIDQKBJBPJ-XDJHFCHBSA-N 301.386 4.523 30 1 DJEF C=C(C)[C@@H]1CC[C@]2(C)CC=C(C)C[C@H]3C=C(CC[C@H]12)C(=O)O3 2356390949 GZHVHSGVLXHODS-GNBUJSLZSA-N 300.442 4.967 30 1 DJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CC(=O)C[C@]21C 2356654761 JHPRIWZCNRYXGI-UMGGQSCQSA-N 316.441 4.551 30 1 DJEF CCCCc1nc(Cl)c(/C=C/C(=O)c2ccc(C)cc2)n1C 72108771 FIAWQPZFVFUVBQ-VAWYXSNFSA-N 316.832 4.621 30 1 DJEF C=C[C@@](C)(O)CC/C=C(\C)CC/C=C1/C[C@H](C=C(C)C)OC1=O 238736759 PWVATQFEMUUBJD-XNVVNHSCSA-N 318.457 4.638 30 1 DJEF CCSc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919632 RLYODIRVUFLCBO-UHFFFAOYSA-N 302.826 4.860 30 1 DJEF CCCCCCCCCCCC[C@H](OC(C)=O)C1=CC(=O)OC1 14243328 WLHQMYHUGGLPKA-SFHVURJKSA-N 324.461 4.712 30 1 DJEF investigational C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCc4cocc4[C@H]3CC[C@@]2(O)C1 14691800 SNGSHXQSCZHIPB-JAZQRGJZSA-N 300.442 4.833 30 1 DJEF CCCCCCCCCN[C@@H]1CCc2cc(OC)ccc2C1 42965187 IYKRPQIESRFGSF-LJQANCHMSA-N 303.490 4.893 30 1 DJEF C[C@@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1ccncc1 169728110 UEZLRKMSCXIXSF-AFRFTAIISA-N 319.393 4.922 30 1 DJEF N#CCc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1 299854699 AKSGSNAVKBRHIN-UHFFFAOYSA-N 309.372 4.734 30 1 DJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CC#N)(C2CCCCC2)N1 962953014 PRBHKGFZWGSLRQ-IIBYNOLFSA-N 321.468 4.781 30 1 DJEF NC[C@H](C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1 28654170 XFJQMNJAVJEERH-FQEVSTJZSA-N 313.400 4.573 30 1 DJEF N#Cc1ccc(C2=NO[C@@H]3CCCCCC[C@H]23)cc1C(F)(F)F 95577356 NKSCWPBTNSEPOZ-DZGCQCFKSA-N 322.330 4.650 30 1 DJEF CCCCn1c(/N=C/c2ccc(F)cc2)c(C#N)sc1=S 96914006 BYAYCDACMDPOIY-VCHYOVAHSA-N 319.430 4.841 30 1 DJEF C/C1=C/C(=O)C/C(C)=C/CC(=O)/C(C)=C\[C@H]2[C@@H](CC1)C2(C)C 238785578 WXNGUMYXVIWRMY-PNOVGGOZSA-N 300.442 4.810 30 1 DJEF CCC(CC)[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587508533 WELRMMPFISSEDG-HXUWFJFHSA-N 311.425 4.619 30 1 DJEF CCCCCC#CCC=CCCCC=CC(=O)N1CCCC1 2356459242 DGNHWXGTSUFJLD-UHFFFAOYSA-N 301.474 4.865 30 1 DJEF C=C[C@](C)(O)CC=C1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C 2356633433 YIHUQJJOSHTVNJ-XWPNQZOQSA-N 306.490 4.617 30 1 DJEF