smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1cc(C)c2c(c1)O/C(=C\c1ccc(C)c(C)c1)C2=O 35241087 ILZJYFCDNSHIJL-YVLHZVERSA-N 278.351 4.536 30 1 CJEF C=C1CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]12C 45387489 OEQVLNZZOQCWAQ-NVALYEJGSA-N 298.426 4.813 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)c[nH]c12 587911786 RFQJRUSTAWBISM-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF C#CCOC(=O)C=C(C)C=CC[C@H](C)CCCC(C)C 2356677067 FZRBKIRIBLNOAM-MRXNPFEDSA-N 276.420 4.518 30 1 CJEF C=C1[C@]2(C)CC[C@@]1(C)c1cc(Br)c(C)cc1O2 13379494 ZGUGMAZHVHIKQT-CABCVRRESA-N 293.204 4.516 30 1 CJEF CCCCCCCCC#CC#C/C=C\CCCC(=O)O 42834205 IGVKWAAPMVVTFX-YPKPFQOOSA-N 274.404 4.555 30 1 CJEF in-vivo CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccccc1 43009320 JMOFINUXEUUVNT-GOSISDBHSA-N 295.407 4.809 30 1 CJEF CCCCCCCCCCOC(=O)CCCCCCCN 49783717 KLLBBQJCWOZOAJ-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF C=CCC1=C[C@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2 66076450 XRXFGIGEIUHDLQ-OLZOCXBDSA-N 294.373 4.508 30 1 CJEF C=CCc1c(C)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099684 SEHZCYZNBHRMOO-UHFFFAOYSA-N 299.373 4.792 30 1 CJEF CCC[C@@H](C)c1[nH]c2cc(Cl)c(F)cc2c1C#N 587630177 GZLNYSYTMHSWJW-MRVPVSSYSA-N 264.731 4.736 30 1 CJEF N#Cc1ccc2nc(/C=C\c3cccc4ccccc34)[nH]c2c1 587966298 BFVCDBJGOWIJFG-LUAWRHEFSA-N 295.345 4.758 30 1 CJEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@@H]12 1857571613 IQUXBKUKXDWZLA-FKSLSLAPSA-N 270.416 4.684 30 1 CJEF CCCCCCC=CCC=C[C@H](O)CCCCCC(=O)O 2356721788 ODMIQOBHTQJVEA-KRWDZBQOSA-N 296.451 4.855 30 1 CJEF C=CCn1c(O)c(/N=N/c2ccccc2)c2ccccc21 6073582 WFODQKUQGRSXMX-VHEBQXMUSA-N 277.327 4.948 30 1 CJEF CC(C)(C)c1ccc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1 587143710 XAKWVFYURIRRAB-UHFFFAOYSA-N 293.345 4.538 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(CC#N)c(C(C)C)c2c1 587640552 FOMWFWZJJPFBQS-LBPRGKRZSA-N 254.377 4.871 30 1 CJEF CCCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404747 ZDIXVISRPHZNTD-GOSISDBHSA-N 289.419 4.662 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)F)c1 587914363 BREPIIPDWKBVOA-UHFFFAOYSA-N 292.712 4.686 30 1 CJEF CCCCCCC=CCc1cc(=O)c2ccccc2[nH]1 2356846217 OLHDQSVEEMQKAE-UHFFFAOYSA-N 269.388 4.597 30 1 CJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@@H](CCCCC(=O)C1)C2(C)C 2356486600 YAAKWFANWALQEW-IAGOWNOFSA-N 288.431 4.644 30 1 CJEF CC=CC=CC#CC=CCCCCCCCCC(=O)O 2356766105 KDVOULUCGQGVQH-UHFFFAOYSA-N 274.404 4.884 30 1 CJEF C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C)c2)c1 43013277 IDZDKMNEPBYXQX-FNORWQNLSA-N 280.367 4.829 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(C#N)c2c1 587643181 BNSMUCAAMDRBEZ-LBPRGKRZSA-N 275.355 4.615 30 1 CJEF C[n+]1c2cc(N=[N+]=[N-])ccc2cc2ccc(N=[N+]=[N-])cc21 27900315 SIGBXPMRMKNVTC-UHFFFAOYSA-N 276.283 4.701 30 1 CJEF CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1 34803521 RYEVVZKCCJNESX-UHFFFAOYSA-N 286.375 4.670 30 1 CJEF CCCCCCCCCCCCC[C@@]1(C(=O)OC)CO1 36338594 IODLFSHVPWTUNT-KRWDZBQOSA-N 284.440 4.630 30 1 CJEF CC(C)=CC(=O)CC(C)=CCCC(C)=CCC[C@@H](C)O 2356452776 CNESKTGKCQGZAS-QGZVFWFLSA-N 278.436 4.746 30 1 CJEF CCCCC=CC=CC#CCC[C@@H]1CCCN1CC 2356476045 ZCJUZWLIHYUVKF-GOSISDBHSA-N 259.437 4.557 30 1 CJEF C=CCCCCC/C=C\C=C\CCCOC(C)=O 238781940 JOLLUOGLMYSUGU-XAZJVICWSA-N 250.382 4.579 30 1 CJEF CCC/C(CC)=N\Nc1nc(-c2ccccc2)cs1 2178320122 JFUZYKIIFQZXCF-LGMDPLHJSA-N 273.405 4.788 30 1 CJEF C=CCCCCCCC=CCCCCC(=O)C=CC(=O)O 2356523631 YUAMLBJTILMTGK-UHFFFAOYSA-N 292.419 4.840 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1 2356838253 LRKXDIHJVKQTHF-ZACQAIPSSA-N 279.468 4.617 30 1 CJEF C#CCC1(c2nc3cc(Cl)c(F)cc3[nH]2)CCCCC1 586877536 CLXFVPHYZKKLDC-UHFFFAOYSA-N 290.769 4.581 30 1 CJEF C=CCc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12 587162971 YQVSEZPOVAFIKL-HOTGVXAUSA-N 292.357 4.702 30 1 CJEF CC1=CCC[C@]2(C)C(=O)C=C[C@@H](C)[C@H]2Cc2c(C)coc2C1 2356756501 JWWIAUVNKFJYQZ-ZTQAJYAQSA-N 298.426 4.811 30 1 CJEF C=C[C@@](C)(/C=C/c1ccc(O)c(CO)c1)CCC=C(C)C 29062119 SGVJKDIVDWFZFM-FMAYLGMYSA-N 286.415 4.836 30 1 CJEF O=C(CCCCCCCCc1ccc2ccccc2c1)NO 103207140 AVKSMRPYGCIPJA-UHFFFAOYSA-N 299.414 4.618 30 1 CJEF CSc1ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2c1 587187073 CQYNWHWENITRCT-NSHDSACASA-N 293.395 4.579 30 1 CJEF CCc1cccc(CC#Cc2cc(Cl)ccc2OC)c1 587898994 WLLGTGCPPJLUME-UHFFFAOYSA-N 284.786 4.505 30 1 CJEF N#Cc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1 1857590698 YQBDLEPXZUECOC-OWOJBTEDSA-N 273.257 4.747 30 1 CJEF N#Cc1cccc([C@H]2c3ccccc3O[C@H]2c2ccccc2)c1 1857631450 LWXIEKAEQKUOJS-SFTDATJTSA-N 297.357 4.824 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(CC(C)(C)C)[nH]c12 587624308 GLIFYZDMFYQBDK-UHFFFAOYSA-N 260.768 4.590 30 1 CJEF CCCCCCCn1c(-c2ccc(Cl)cc2)cnc1N 66099916 MUJXXQQOXWFENW-UHFFFAOYSA-N 291.826 4.756 30 1 CJEF CCC/C=C\C#C/C=C/C=C\CC/C=C/C(=O)NCC(C)C 238732429 ZLPAVRIIKHDYLZ-CLZCLTTJSA-N 299.458 4.567 30 1 CJEF C=C(C)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901612 KOWCEERNXODNPW-UHFFFAOYSA-N 282.770 4.782 30 1 CJEF CC(C)=CC(=O)C=C(C)CCCC(C)=CCC[C@H](C)O 2356518529 TZNBCSGCHOVZDX-KRWDZBQOSA-N 278.436 4.746 30 1 CJEF Oc1ccccc1C=N[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2 2356545973 USZLVICCEDTGEY-QSFXBCCZSA-N 295.426 4.870 30 1 CJEF CSC(=CC#Cc1cccs1)c1cccs1 2356640276 VHPZKPDHSJVUTM-UHFFFAOYSA-N 262.424 4.565 30 1 CJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@H](O)C[C@@H]1C3 238740667 QUOPGEPPAKIRQA-JGFIGGHZSA-N 288.475 4.946 30 1 CJEF Oc1sc(-c2ccccc2)cc1/C=N/c1ccccc1 16512313 OIFSKAZWORLANO-LDADJPATSA-N 279.364 4.871 30 1 CJEF C=C1CO[C@@H](c2ccc3[nH]ccc3c2)[C@@H]1CC=C(C)C 238773699 GUYHUNOTZXAXFK-AEFFLSMTSA-N 267.372 4.768 30 1 CJEF CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O 44405849 LRYVDYNQYBMNJP-UHFFFAOYSA-N 292.419 4.516 30 1 CJEF biogenic,in-vitro Fc1ccc(/N=C/c2ccccc2Cl)cc1Cl 1083755 WYYKQUGBBWTTPG-CAOOACKPSA-N 268.118 4.883 30 1 CJEF C/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906022 PFYIAGOBGPZSOR-ARJAWSKDSA-N 282.770 4.782 30 1 CJEF CC/C(=C\c1ccccc1C#N)c1ccc(OC)cc1 1772619049 BXNPEVJXRDTOKD-WYMLVPIESA-N 263.340 4.517 30 1 CJEF C[C@H](CCO)CCC1=CC(=O)C[C@H]2C(C)(C)CCC[C@]12C 14493546 NRKQQDUSFYIZFS-UCLAIMLFSA-N 292.463 4.517 30 1 CJEF C/C=C/C=C/C#C/C=C\CCCCCCCCC(=O)O 14616319 KDVOULUCGQGVQH-IUDSIRJBSA-N 274.404 4.884 30 1 CJEF endogenous,in-man C(=N/Oc1ccccc1)\c1ccccc1-c1ccccc1 72185975 JAQSEWQQEOMYSR-HMMYKYKNSA-N 273.335 4.767 30 1 CJEF C=CCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1 169330806 VTWNWAPFBVORTB-PDGQHHTCSA-N 285.416 4.873 30 1 CJEF CCCCCCCCCC(=O)/C=C/CCCCCC(N)=O 213519103 QCAPORRNRLFTCV-NTCAYCPXSA-N 295.467 4.688 30 1 CJEF C=C(C)/C=C/c1ccc2c(C(=O)C(F)(F)F)cn(C)c2c1 299828206 HLSNJRANPSDZGW-SNAWJCMRSA-N 293.288 4.513 30 1 CJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC=C(O)C(=O)[C@]3(C)CC[C@@H]2C1 2356794637 IAKWWEPZRVRNTE-VBHNQGOESA-N 288.431 4.816 30 1 CJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CC(=O)C(C)(C)[C@H]3CC[C@@]2(C)O1 238740493 FJWOJBDVJXUBLL-QYESJMSASA-N 290.447 4.532 30 1 CJEF C=CCOc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587214069 LVKKRZGQJRKFGU-UHFFFAOYSA-N 287.362 4.565 30 1 CJEF CCCCCCCCCCCC[C@@H]1C(=O)C=C[C@]1(C)O 2356675110 HWMQXCKSSOGAEL-AEFFLSMTSA-N 280.452 4.804 30 1 CJEF C[C@H]1C[C@H](C)c2ccccc2N(C)/C1=N\c1ccccc1 5551579 BTJGSULXBGFQCA-QSGFHZNJSA-N 278.399 4.996 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]c(C)cc12 587911117 JJTBJAULPRMKHW-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CC(Nc1cccc2ccccc12)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356686905 XFVXJCUKDGDYGB-HNAYVOBHSA-N 291.394 4.771 30 1 CJEF CC(=O)CCC#Cc1ccc(-c2ccc(C)s2)s1 238740089 SCKDBMSWIYQJGT-UHFFFAOYSA-N 274.410 4.506 30 1 CJEF CCCCCCCCCCCCN=c1ccn(C)cc1 42989831 DJGGNLFZWMOFRH-UHFFFAOYSA-N 276.468 4.847 30 1 CJEF C=C=CCC[C@@H]1C(=O)OC[C@@H]2C(=C)CCC=C(C)CC[C@@H]21 2356608685 SPNRZPGMBDYJAQ-FGTMMUONSA-N 286.415 4.590 30 1 CJEF C=C[C@@H](C)/C=C\CCCCCCCCOC(C)=O 59725163 ASUUBOCEHJFFRV-BMOGTNHUSA-N 252.398 4.659 30 1 CJEF CCCCCCCCCCCCCCCC(=O)CN 87529863 MVSICBRQHSIVQP-UHFFFAOYSA-N 269.473 4.996 30 1 CJEF in-vitro CCCCCCCC/C=C/C#CC#CCCCC(=O)O 142199575 HNHFXIBUWYZZML-MDZDMXLPSA-N 274.404 4.555 30 1 CJEF CCCCCCCCC/C=C/C(=O)NC[C@H](C)CC 474609884 WQXMQVGEJLKXJG-FIFPYPGSSA-N 267.457 4.846 30 1 CJEF CC(C)=CC[C@@H](C)C(=O)/C=C(\O)CCc1ccccc1 238775022 HGNLNELQFWTPKG-WIZMWCRPSA-N 272.388 4.623 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2cc[nH]c2c1C 587903025 VBMYWELDIUSJIT-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CCC(C)=O 2356543973 XIQQUONIYVMCKG-LMMKCTJWSA-N 288.431 4.644 30 1 CJEF CC1(C)CC(=O)C(/C=N/c2ccc3ccccc3c2)=C(O)C1 4168921 ORFXOELTIUPPRN-UDWIEESQSA-N 293.366 4.743 30 1 CJEF CCCCCCCC/C=C\CCCCCC[C@H](N)CN 42804004 HYJVMWRUNBSFSN-LPADLIQXSA-N 282.516 4.920 30 1 CJEF C=CCn1c(O)c(/N=N\c2ccccc2O)c2ccccc21 102647647 BGWLQENWEYEDFQ-HNENSFHCSA-N 293.326 4.654 30 1 CJEF C=CCCc1nc2cccc3c2c(c1C)-c1ccccc1C3=O 587207431 TYCCOAIUSOHVHJ-UHFFFAOYSA-N 299.373 4.873 30 1 CJEF Fc1cccc(F)c1C#Cc1ccc2c(Cl)ccnc2c1 1857772093 DZFMXIHBPMXGES-UHFFFAOYSA-N 299.707 4.566 30 1 CJEF CC/C=C/CC(=O)/C=C\C=C/CCCCCCCC(=O)O 199596170 BNMYUQILBYIYOG-JIAOZBGKSA-N 292.419 4.840 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@H](CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 2356739071 ZFBVOUPLTLXCKQ-WJYLCMQVSA-N 288.431 4.650 30 1 CJEF C=C(Cc1ccc(O)cc1)c1cc(/C=C/C)ccc1OC 15273853 RKXBXYXVNGUVCT-SNAWJCMRSA-N 280.367 4.690 30 1 CJEF Cc1cc(C)c(N=NC2=C(O)c3ccccc3C2=O)c(C)c1 253928409 BXDHLAICRSPITD-UHFFFAOYSA-N 292.338 4.819 30 1 CJEF CCCCCCCCN1CC[C@@H](c2cccc(O)c2)C1 1857641403 INHLBBQJFLVLRB-QGZVFWFLSA-N 275.436 4.542 30 1 CJEF CCCCCC=CCC=CC=CC#CCCCC(=O)O 2356625085 ZHPHSHNAYWIUFY-UHFFFAOYSA-N 274.404 4.884 30 1 CJEF C=CCCCCCC/C=C/CCCCC(=O)/C=C/C(=O)O 14619891 YUAMLBJTILMTGK-DSIBUQCCSA-N 292.419 4.840 30 1 CJEF CCC[C@H](C)C[C@H](C)C[C@H](C)[C@@H]1C(C)=C(C)C(=O)[C@@]1(C)O 85647020 HIVCXDNEHIZHOR-AELFRYFLSA-N 294.479 4.761 30 1 CJEF CCCCCCC[C@H](CC)SCC(=O)C(F)(F)F 103188521 JXVCDIREZYKSJI-NSHDSACASA-N 284.387 4.990 30 1 CJEF Cc1c(-c2ccc(C#N)cc2)[nH]c2c(C)cc(Cl)cc12 587624729 PURSHKOLUHFIEQ-UHFFFAOYSA-N 280.758 4.977 30 1 CJEF CCC(/C=C(\O)c1cccnc1)=N\c1ccc(C)c(C)c1 101504728 FYVZCKJFCRTEHO-LRWZQBHZSA-N 280.371 4.780 30 1 CJEF CCCCCCCCCC#CCCC#CCCC(=O)O 102182299 YZDIRPUOQIVUSQ-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C#C/C=C\CCCCCCC#CC#CC#CCCCCC#C 140145378 OALKQXGBAUNIPA-ALCCZGGFSA-N 288.434 4.720 30 1 CJEF C=CCn1c(O)c(N=Nc2ccccc2)c2ccccc21 253979570 WFODQKUQGRSXMX-UHFFFAOYSA-N 277.327 4.948 30 1 CJEF C=CC[C@]1(C2CC2)NCCc2cccc(-c3ccccc3)c21 962657661 CMXRBIMGJVRCSV-OAQYLSRUSA-N 289.422 4.681 30 1 CJEF C=CC(C)=CC[C@@H](OC(C)=O)C(=C)CCC=C(C)C 2356693188 APGBIBLWIBJPQD-QGZVFWFLSA-N 262.393 4.743 30 1 CJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C[C@@H](O)C(=C)[C@@]3(C)CC[C@@H]2C1 2356808592 YZDBEYCEEJUJKS-MGYGNFHQSA-N 274.448 4.722 30 1 CJEF C[C@]12C[C@@]34CC[C@H]5[C@](C)(C=O)CCC[C@]5(C)[C@H]3C[C@H]1[C@H]2C4 100781213 KHSBNJXREDZLMJ-APNQCZIXSA-N 286.459 4.844 30 1 CJEF endogenous,in-man CCCCCCCCOc1cc2nncn2c2ccccc12 44430440 DCKNPHRODYPTEH-UHFFFAOYSA-N 297.402 4.622 30 1 CJEF C=C1CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@H]4C(=O)O 2356567499 WMEDLAURVXZWQZ-AUTURXRWSA-N 288.431 4.650 30 1 CJEF CCCCCC#CC=CC=CCCC=CC(=O)N1C=CCC1 2356650895 VKSLXQCSSANJRO-UHFFFAOYSA-N 297.442 4.765 30 1 CJEF CC(=O)CCC=C(C)CC[C@@H]1O[C@]1(C)CCC=C(C)C 2356719950 MCQYQKOOVQBHSZ-ZWKOTPCHSA-N 278.436 4.986 30 1 CJEF CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)O1 13439660 HIKUMGCHSRPIBA-UHFFFAOYSA-N 298.411 4.700 30 1 CJEF C=C1C[C@@H](CCCCCCCCCCC)OC1=O 42764602 VXLNYJVXBVMMBT-OAHLLOKOSA-N 252.398 4.779 30 1 CJEF C[C@]12C=CC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2 575623881 HNDHDMOSWUAEAW-FKSLSLAPSA-N 270.416 4.684 30 1 CJEF C[C@H](CC=O)CC[C@@H]1CCC[C@H]2[C@@]1(C)CCC[C@@]2(C)C=O 2356760414 HZJUAISQGQOVPH-OYSTVDSJSA-N 292.463 4.803 30 1 CJEF C[C@@]12C=CC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 253644705 HNDHDMOSWUAEAW-QQXKLLMISA-N 270.416 4.684 30 1 CJEF C#Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1 586879127 DXQYGOQODQUEQT-UHFFFAOYSA-N 287.149 4.518 30 1 CJEF N#Cc1cccc([C@@H]2c3ccccc3O[C@@H]2c2ccccc2)c1 1857631448 LWXIEKAEQKUOJS-NHCUHLMSSA-N 297.357 4.824 30 1 CJEF O=C1C=Cc2c(NCc3ccccc3)ccc3cccc1c23 1857631913 QEGQLCJHBNYFLQ-UHFFFAOYSA-N 285.346 4.661 30 1 CJEF C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)[C@H](O)CC[C@]12C 2356639078 CTMIXNAAFVMFQA-MYLBCWQPSA-N 288.475 4.968 30 1 CJEF CCCCCCCCCCCC[N+](CC)(CC)CCO 14096296 WLPWMVZZHMJEMQ-UHFFFAOYSA-N 286.524 4.756 30 1 CJEF CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)C1N=N1 29306206 XCHHLHJMIIHIIZ-GZNMRBNWSA-N 262.397 4.702 30 1 CJEF Cc1ccc(-c2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)o1 586902991 JUDWYUVIGRJMSX-UHFFFAOYSA-N 299.333 4.670 30 1 CJEF C=CCc1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1 95099101 TZZHXSCUEXHTDY-GQCTYLIASA-N 266.340 4.526 30 1 CJEF biogenic,in-vitro Cc1cccc(-c2[nH]c3cc(F)ccc3c2[C@H](C)C#N)c1 587635520 MVMNGSLVAFWEHV-GFCCVEGCSA-N 278.330 4.910 30 1 CJEF CCCCCCCCC#CCC#CCCCCC(=O)O 102182326 OPCJGOAJOMSTDL-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCCCCCCc1c(C)[nH]c2cc(F)cc(F)c2c1=O 96933119 CXVWUOGTNBZIEZ-UHFFFAOYSA-N 293.357 4.628 30 1 CJEF CCCCCCCCCC[C@@]1(C)SC(=O)[C@H](C)C1=O 53684945 MFIOMTDDBHTONV-CZUORRHYSA-N 284.465 4.755 30 1 CJEF CCCCCCCCCCCCCC[C@@H](CO)C(=O)O 85493057 LHNZBWNSEHCHKL-INIZCTEOSA-N 286.456 4.771 30 1 CJEF biogenic,in-vitro CCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1 2507904 GWTQFRFZOGFXFS-UHFFFAOYSA-N 294.391 4.517 30 1 CJEF CCCCCCCCCC(=O)c1nc2ncccc2o1 72106133 ZISOEDFMAVZYAD-UHFFFAOYSA-N 274.364 4.546 30 1 CJEF Cc1ccccc1-c1[nH]c2cc(Cl)c(F)cc2c1C#N 587630237 HOMFNMGHXVKBTR-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF Cc1cccc(-c2[nH]c3cc(F)ccc3c2[C@@H](C)C#N)c1 587635523 MVMNGSLVAFWEHV-LBPRGKRZSA-N 278.330 4.910 30 1 CJEF C=CCN(CC=C)C1c2ccccc2Oc2ccccc21 28236259 DDWBWPLNFLFTQR-UHFFFAOYSA-N 277.367 4.556 30 1 CJEF CCCO[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 238757676 DIXBPQTYGOPNAA-JBBXEZCESA-N 288.387 4.615 30 1 CJEF CC(C)c1cc(O)cc2c1CC[C@H]1C(C)(C)C(=O)C=C[C@]21C 2356692498 YAZZWMKEMYICCX-FXAWDEMLSA-N 298.426 4.501 30 1 CJEF C=C[C@@]1(C)C=C2CC[C@H]3[C@](C)(O)CCC[C@]3(C)[C@H]2CC1 86048501 POYFRGXKQBNJNN-UURKPOQGSA-N 274.448 4.866 30 1 CJEF C=CC(C)(C)c1nc2ccc(SC(F)(F)F)cc2[nH]1 587954129 DSFBVCUCPWBKCB-UHFFFAOYSA-N 286.322 4.638 30 1 CJEF C=C(CCC=C(C)COC(C)=O)[C@@H]1CC=C(C)CC1 2356386278 BSYWXGDMWUUHDZ-QGZVFWFLSA-N 262.393 4.579 30 1 CJEF CCCCCCCCCCCCCOC(=O)CCCCN 49784981 MOHZXPKRNJFBHJ-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2(CN)C1CCCCC1 85545034 QGCSNCLIVKJFPL-QNYNDTLLSA-N 287.491 4.770 30 1 CJEF biogenic,in-vitro C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(O)CCC[C@]3(C)[C@H]2CC1 238781142 POYFRGXKQBNJNN-NTZUZEMLSA-N 274.448 4.866 30 1 CJEF CCCCCCCCCCCCC#CCC#CC(=O)O 86050915 NFCMYYTVFCALRH-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC(C)(C)SC/C(=N\O)c1cc(Cl)sc1Cl 95578013 XKPGRUXFBLQXJH-NTUHNPAUSA-N 298.260 4.765 30 1 CJEF C=CCn1c(O)c(N=Nc2ccccc2O)c2ccccc21 253986279 BGWLQENWEYEDFQ-UHFFFAOYSA-N 293.326 4.654 30 1 CJEF CCCCCCCCCC(=O)C=CCCCCCC(N)=O 2356469494 QCAPORRNRLFTCV-UHFFFAOYSA-N 295.467 4.688 30 1 CJEF C=CCCCCCCCC/C=C/C1=C[C@H](C)OC1=O 15266879 OOSLHKAKZTXLFK-LHNRBYRGSA-N 262.393 4.721 30 1 CJEF Cc1ccc(/C=N/Nc2cc(C)c3cccc(C)c3n2)s1 31871402 FBDVYMUXPCSYIP-VCHYOVAHSA-N 295.411 4.668 30 1 CJEF C=C(C)CCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587207760 UTXJFZSIJDKDJN-UHFFFAOYSA-N 299.373 4.955 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccccc3)[nH]c12 587624055 BTKUUTJZDAEVTI-UHFFFAOYSA-N 266.731 4.668 30 1 CJEF Cc1ccc(Cl)cc1N/C(S)=N/[C@@H](C)C(C)(C)C 13933758 SPLLAXVPULIBTL-JTQLQIEISA-N 284.856 4.781 30 1 CJEF Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)o1 73200170 VBVOZCQOFNFOJJ-ZHACJKMWSA-N 262.308 4.637 30 1 CJEF C=CCc1cccc(OCCCC)c1OCCCC 103284732 VRXRZYRJAZOFDF-UHFFFAOYSA-N 262.393 4.773 30 1 CJEF c1ccc([C@@H](/N=C2\CCCCCCN2)c2cccs2)cc1 169328166 HIWRQUNRPVGKHD-GOSISDBHSA-N 298.455 4.790 30 1 CJEF O=C(/C=C/c1ccc(Cl)cc1)c1coc2ccccc12 587281007 OFWFPRVXMKXZNJ-JXMROGBWSA-N 282.726 4.982 30 1 CJEF N#Cc1c(-c2ccc3c(c2)CCCC3)[nH]c2cc(F)ccc12 587635067 GOLPXWXZZZOJHB-UHFFFAOYSA-N 290.341 4.724 30 1 CJEF O=C(/C=C/c1ccccc1Cl)c1coc2ccccc12 587281156 YQYYGWGYGFQVQP-MDZDMXLPSA-N 282.726 4.982 30 1 CJEF Cc1ccc(/C(O)=C/C=N/c2cc(C(C)(C)C)on2)cc1 104705417 QMBHTEXOVGMWMA-XYZJYNETSA-N 284.359 4.582 30 1 CJEF CC(C)(C)/N=C/c1cc(-c2ccccc2)sc1S 5685905 YLNWOHFMTRPVNM-MHWRWJLKSA-N 275.442 4.921 30 1 CJEF C/C(=N\c1ccccc1)c1sc2ccccc2c1O 19940244 OWBIXPDECLROKM-GZTJUZNOSA-N 267.353 4.748 30 1 CJEF Cc1cc(/C=C/C(=O)c2ccccc2)cc(C)c1C 45352648 VHUCZMOFPPWAMU-MDZDMXLPSA-N 250.341 4.508 30 1 CJEF CCCCCCCCCCCC(=O)c1ccc(CO)[nH]1 43394274 SDAYCKSFSDHGQO-UHFFFAOYSA-N 279.424 4.611 30 1 CJEF CCCCCCCCC#CC#CCCCCCC(=O)O 49872202 LDZUDUYCHODRLO-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF in-vivo CCCCCCC=CCCC[C@@H](CCCC(=O)O)CNC 2356443097 AIRWKIPVSKEKOA-KRWDZBQOSA-N 297.483 4.774 30 1 CJEF CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccsc12 27846346 QOCPNIYDGRIJEW-FNORWQNLSA-N 297.467 4.939 30 1 CJEF CCCCCCCCCCCCC(=O)C=CC(=O)O 2356446950 SWMQZEIJDYTILH-UHFFFAOYSA-N 268.397 4.507 30 1 CJEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)O)[C@@H]2CC[C@@H]1C3 14615095 YTFRXRQSUHJCSH-PXRSPZQOSA-N 274.448 4.700 30 1 CJEF biogenic CC(C)=CCC/C(C)=C\c1nc2cccc(C#N)c2[nH]1 587968574 RZJUCMHFTBYQGI-RAXLEYEMSA-N 265.360 4.584 30 1 CJEF CCCCCC=CCC#CC#CCCCCCC(=O)O 2356337539 WMAMGZISNJIRAE-UHFFFAOYSA-N 274.404 4.555 30 1 CJEF N#Cc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587631090 XCFQRKIFJALXDP-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF C=CCN1CC(C)(C)Sc2ccc(C(F)(F)F)cc21 13525492 GTTASDIMXLPHLQ-UHFFFAOYSA-N 287.350 4.582 30 1 CJEF CCCCCCCCCCCC(=O)C[C@H](C)C(=O)O 86051859 GVHVXECTVZRTNB-AWEZNQCLSA-N 270.413 4.587 30 1 CJEF C=Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587917038 XVEBUHOMQJOFLC-UHFFFAOYSA-N 286.733 4.531 30 1 CJEF CCCCCCCCC1=NC(=Cc2ccccc2)C(=O)O1 2356857685 SLPLDSCDXZUEAM-UHFFFAOYSA-N 285.387 4.733 30 1 CJEF CCCC/C=C/C#CC#CCCCCCCCC(=O)O 14616342 ACHMRCSARDWYGC-AATRIKPKSA-N 274.404 4.555 30 1 CJEF N#Cc1ccccc1[C@H](C#N)/N=N/c1ccc(Cl)cc1 95586656 XWHZYPGETYJAGE-CVTQAYBASA-N 280.718 4.560 30 1 CJEF CCCCCCC=CC(=O)CCCCCCC(=O)OCC 2356683836 FAWKVPJWFKTGOB-UHFFFAOYSA-N 296.451 4.986 30 1 CJEF CCCCCCCC[C@@]1(C)SC(=O)C(C)=C1OC 44018085 NVXCVLWZIBGZKY-OAHLLOKOSA-N 270.438 4.690 30 1 CJEF C=CCc1cccc2nc(C(C)(C)c3ccccc3C)[nH]c12 587955583 QOEARDFPJDMZOV-UHFFFAOYSA-N 290.410 4.926 30 1 CJEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)C=CC1 1857742398 QARMHZICZGOVCZ-VBKZILBWSA-N 298.426 4.887 30 1 CJEF C[C@@H](c1cccc2ccccc12)/[N+]([O-])=C/c1ccccc1 1630044 XDUGYHKSUWLKMI-CPOQMQJTSA-N 275.351 4.530 30 1 CJEF COc1ccc([C@H]2CC(O)=C/C(=N/c3ccccc3)C2)cc1 103696805 MJSNHVLKEBQCQF-XZOUCZQKSA-N 293.366 4.787 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3ccc(O)cc3)c(C#N)c2c1 587641382 ILZNYNCDPDENBC-LBPRGKRZSA-N 290.366 4.926 30 1 CJEF C#CC=CCCCC#CC#CCCCCCCC=CC#C 2356603513 JLMGIKDCGVHZJL-UHFFFAOYSA-N 276.423 4.883 30 1 CJEF C=C[C@@]1(C)C=C2C(=O)C[C@H]3C(=C2CC1)CCCC3(C)C 2356723500 KZKITUJEMKMAJV-QFBILLFUSA-N 270.416 4.995 30 1 CJEF CCCCCn1c2ccccc2c2cc(C#N)ccc21 96938355 VWDWLEDMTULCQE-UHFFFAOYSA-N 262.356 4.856 30 1 CJEF CCCCCC/C=C\C/C=C/[C@H](O)COC(=O)CCCC 238786268 ZCHJDPZFFPJKEN-VBCFDDDCSA-N 296.451 4.554 30 1 CJEF C=Cc1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916989 VRPSVELGECWBIV-UHFFFAOYSA-N 286.733 4.531 30 1 CJEF CC#CCCCCCCCc1nc2cc(F)cc(F)c2[nH]1 587956960 NNVWTXXNJPHTHB-UHFFFAOYSA-N 290.357 4.748 30 1 CJEF CCCCCCCCCCCC=CC=C[C@H](O)CC(=O)O 2356451808 RMGWMIWPOTZVQN-KRWDZBQOSA-N 296.451 4.855 30 1 CJEF O=C(C=CC=Cc1ccccc1)C=C1SCCCS1 2356874548 YWXBEOWJTKORLM-UHFFFAOYSA-N 288.437 4.537 30 1 CJEF C=CCCC[C@@H]1C(=O)OC[C@@H]2C(=C)CCC=C(C)CC[C@H]21 2356705385 KVFDRBBZULOEMU-OKZBNKHCSA-N 288.431 4.825 30 1 CJEF CCCCCCCn1c(O)c(-c2ccccc2)[nH]c1=S 169729416 DZKQXSDIAKWKQX-UHFFFAOYSA-N 290.432 4.889 30 1 CJEF N#Cc1cc(Cl)c2[nH]c(CC3CCCCCC3)nc2c1 587960709 MNYBOUGUVUJQLA-UHFFFAOYSA-N 287.794 4.601 30 1 CJEF O=C1/C(=C/c2cccc(-c3ccccc3)c2)Oc2ccccc21 169334627 LBXIJHZRNLGZIT-ZHZULCJRSA-N 298.341 4.970 30 1 CJEF C/C(=N\C12CC3CC(CC(C3)C1)C2)Nc1ccccc1C 3915174 DGMIMIJPTAFFLJ-UHFFFAOYSA-N 282.431 4.794 30 1 CJEF CCCCC#CCC#CCCCCCCCCC(=O)O 33822210 KHRMBDFLKOJUOF-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCCCCCCCN[C@H]1CCc2c(cccc2OC)C1 42965193 QAPBEQWKRMGDES-KRWDZBQOSA-N 289.463 4.503 30 1 CJEF C/C(=C/C(=O)CC(C)C)CCC/C(C)=C/CC[C@H](C)O 140442701 HXSDZVQOGYNJMZ-VBFKICNWSA-N 280.452 4.826 30 1 CJEF CC[C@@H](C)CSC1=C(O)C[C@@H](c2ccccc2)CC1=O 299826903 IJQCNDCYVWXJEL-TZMCWYRMSA-N 290.428 4.682 30 1 CJEF CCCCCCCCn1cc(-c2cccc(C)c2)nn1 84604286 JRUDNSQLHUIYOP-UHFFFAOYSA-N 271.408 4.614 30 1 CJEF CCCCCCC[C@@H](C)S[C@@H](C)C(=O)C(F)(F)F 103185742 JPVJIIVJDFUZFA-MNOVXSKESA-N 284.387 4.989 30 1 CJEF CCCCCCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587404575 FWBFLAQDACEDRJ-CQSZACIVSA-N 289.419 4.662 30 1 CJEF C=C(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)OCC 29317526 GPSDNGXXCUSMDH-RCSINJDYSA-N 264.409 4.825 30 1 CJEF CCCCN[C@@H]1CC/C(C)=C\CC(C)(C)/C=C/C(=O)[C@@H]1C 169290939 ZHFMEJHXJUGNMP-YYOANSABSA-N 291.479 4.663 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2oc(C)cc12 587911716 OFLGECNVRLPKPK-UHFFFAOYSA-N 296.753 4.803 30 1 CJEF CCCCCCCC[C@H](C)[C@]1(C)SC(=O)[C@@H](C)C1=O 53262219 LJSFNLIYIRWKNY-XEZPLFJOSA-N 284.465 4.610 30 1 CJEF CCCCCCCCCCCC(=O)CC(=O)SC 56871195 VNXFXKRFQZHEQU-UHFFFAOYSA-N 272.454 4.756 30 1 CJEF CCCCCCCNc1nc(C)cc(Nc2ccccc2)n1 49771762 YMYWZXRGQBJBIZ-UHFFFAOYSA-N 298.434 4.911 30 1 CJEF CCCC/C=C\C#CC#CCCCCCCCC(=O)OC 238738877 SGANUWYCIFTIGM-SREVYHEPSA-N 288.431 4.643 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(C2CC2)cc1 587906704 OXQBTBGQXJCYOI-UHFFFAOYSA-N 282.770 4.626 30 1 CJEF Fc1cccc(F)c1C#Cc1ccnc2cc(Cl)ccc12 1857773949 QLWIXTNGAHLJBP-UHFFFAOYSA-N 299.707 4.566 30 1 CJEF C=CCCCCCCCC(=O)c1ncc(-c2ccccn2)o1 13611937 ZODHAAIKFAQWQP-UHFFFAOYSA-N 298.386 4.836 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccccc1Cl 587898320 IPOHVOJYDAXLNQ-UHFFFAOYSA-N 291.177 4.596 30 1 CJEF CCCCCCC=CC=CC#CC=CC=CCOC(C)=O 2356634699 MAZDUSRZUTVBOS-UHFFFAOYSA-N 286.415 4.748 30 1 CJEF C[C@]1(C=O)CCC[C@@]2(C)[C@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]54C 257463474 KHSBNJXREDZLMJ-NNMJSKAPSA-N 286.459 4.844 30 1 CJEF endogenous,in-man C=C(C(=C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@]2(C)C1)C(=O)O 2356399956 LMSHDFAHSSPTSG-NJAFHUGGSA-N 274.404 4.736 30 1 CJEF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C=O)C3 2356488662 VRDWIHKRSRINBB-SAHLWMROSA-N 286.459 4.844 30 1 CJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)C(=C)[C@H](O)C[C@@H]32)C1 2356808594 YZDBEYCEEJUJKS-RPVYPSMYSA-N 274.448 4.722 30 1 CJEF 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C=CC[C@H](CC[C@H](C)COCCCC)OCCCC 2356704914 NBMBEEFFWQLKBX-DLBZAZTESA-N 270.457 4.981 30 1 CJEF C=C/C(C)=C/C[C@@H](OC(C)=O)C(=C)CCC=C(C)C 15213333 APGBIBLWIBJPQD-GWKQRERASA-N 262.393 4.743 30 1 CJEF O=C1C(c2ccccc2)=Cc2cccc3cccc1c23 136091517 XLKSZOCYJIRNJT-UHFFFAOYSA-N 256.304 4.577 30 1 CJEF Cc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Cl 587187379 GFTAAOMRFWKIDK-LLVKDONJSA-N 295.773 4.819 30 1 CJEF C=C1CCC=C(C)CC=CC(C)(C)C[C@H]1OC(C)=O 2356550946 OHQVPALDBPHRKN-MRXNPFEDSA-N 262.393 4.577 30 1 CJEF O=C(/C=C/c1ccccc1)c1cccc(N2CCCCC2)c1 40951948 GIXLUCCODNRJQG-OUKQBFOZSA-N 291.394 4.573 30 1 CJEF CCCCCCCCCCc1oc(OC)c(C)c(=O)c1C 85947925 WKDCECLQLOZEBT-UHFFFAOYSA-N 294.435 4.948 30 1 CJEF CCCCCCCCCCCCCCCCOC(=O)CN 84654509 GUAODFVNURLDEZ-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF CCCCCCCc1ccccc1OCCN(CC)CC 169330758 BJPGKJWKPRICBB-UHFFFAOYSA-N 291.479 4.920 30 1 CJEF C=C[C@@]1(C)CCc2c(c(O)cc3c2CCCC3(C)C)C1 238776829 XEPZBLVFVODCNB-IBGZPJMESA-N 270.416 4.687 30 1 CJEF 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C=CC[C@H]1C[C@@H]2[C@H](CCC)C[C@@H](CC)[C@@H]3CC[C@@H]1N32 85568296 PQFMGMYNYSDPDW-IYYNEKPFSA-N 261.453 4.630 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCCC2 587911129 JSFNEYVODRTMNY-UHFFFAOYSA-N 296.797 4.627 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C)[nH]c12 587911459 ICUFTDVCYYKCPT-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CC1=C(C)[C@@]2(C=CC(=CBr)CC2)[C@H](C)CC1=O 2356394869 ICLLHKVVFGZVON-MEBBXXQBSA-N 295.220 4.547 30 1 CJEF CCCCCCCCOc1ccc(-n2ccnc2)cc1 103194670 VANOPHPPGSLYDB-UHFFFAOYSA-N 272.392 4.612 30 1 CJEF C=C(C)[C@H]1CC[C@H](C)c2nc3cccc4c3c(c21)CC4 587213983 MSOAJWFZNOGVBU-GXTWGEPZSA-N 263.384 4.890 30 1 CJEF C#C[C@H](O)C=CCCCCC=CC=CC#CCCCCC=C 2356805999 VLYRIXDJTGTRMC-NRFANRHFSA-N 296.454 4.959 30 1 CJEF COc1ccc(N/C(=C2\CCCC2=O)C2CCCCC2)cc1 12476805 MZYHKNZHFKDSMH-HTXNQAPBSA-N 299.414 4.695 30 3 CJEF C=CCCC#CCCCCCCCCCCC(=O)O 15270225 PZTFGAULNIGNTB-UHFFFAOYSA-N 264.409 4.942 30 1 CJEF biogenic,in-vitro CCCCCCCC[C@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O 53262217 LJSFNLIYIRWKNY-HEHGZKQESA-N 284.465 4.610 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2s1 587920560 JKHXYSBTWZPTDP-UHFFFAOYSA-N 298.794 4.963 30 1 CJEF Cc1cc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)ccc1F 61921135 NCJVDDPMBFHBBC-OAHLLOKOSA-N 298.332 4.803 30 3 CJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)c1ccc(C)o1 2356802686 SONKWKAMYZUMEN-BSWVEEBUSA-N 286.415 4.770 30 1 CJEF C=CCc1cccc2[nH]c(-c3ccc(Cl)cc3)nc12 587070850 XTUALNIRCCONGJ-UHFFFAOYSA-N 268.747 4.612 30 1 CJEF C=C1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]12C 36386588 RYZOHUOMDZXCKP-AKHDSKFASA-N 268.400 4.717 30 3 CJEF Cc1cc(Cl)cc2c([C@H](C)C#N)c(-c3cccnc3)[nH]c12 587627143 OZOVBETVIPMNTC-LLVKDONJSA-N 295.773 4.819 30 1 CJEF CCCO[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@@]21C 2356414022 DIXBPQTYGOPNAA-PJSAGSTRSA-N 288.387 4.615 30 1 CJEF C=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CC/C=C(\C)CC[C@H]12 38439361 SPNRZPGMBDYJAQ-BGTLSDLQSA-N 286.415 4.590 30 1 CJEF Cc1cc(C)c(C/C(=N/O)c2cc3ccccc3o2)c(C)c1 40863591 GXVGTIRUNCJORV-JZJYNLBNSA-N 293.366 4.779 30 1 CJEF C=C1C=C(C)CC(C)(C)[C@@H]1Cc1ccc([N+](=O)[O-])c(C)c1 13755715 ARDKBOYBRBHJCL-MRXNPFEDSA-N 285.387 4.994 30 1 CJEF N#Cc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1 45261438 UOBRAAODISBTSC-UHFFFAOYSA-N 277.348 4.659 30 1 CJEF CCCO[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@]21C 2356414019 DIXBPQTYGOPNAA-NXOUGTEYSA-N 288.387 4.615 30 1 CJEF CCCCCC#CCCCC#CCCCCCC(=O)O 33822207 ROLICKMUZJIMHZ-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF O/N=C\CCCCCCCCCCCc1cccnc1 213930153 IGOSKNIPQOVTBX-CYVLTUHYSA-N 276.424 4.985 30 1 CJEF CCCCCCCCCCCC[N+]12CCC(CC1)[C@@H](O)C2 215419148 OQCVZCNTJLDMAU-GPJFCIFZSA-N 296.519 4.509 30 1 CJEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cccc(F)c12 587634952 WEOCFUSIQJHEBO-JTQLQIEISA-N 282.293 4.740 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](C)F)c1 587915515 WKZPVJFNVQHRAL-GFCCVEGCSA-N 288.749 4.779 30 1 CJEF CCCCCCCCC=CC=CCCOC(C)=O 2356441602 XXIIMWWMOJXDLK-UHFFFAOYSA-N 252.398 4.803 30 1 CJEF C=CCC(C)(C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587954442 VHNYGYMWPGGKOK-UHFFFAOYSA-N 286.272 4.575 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@@H]13)[C@]2(CN)C1CCCCC1 2356483602 QGCSNCLIVKJFPL-JPXWGHGXSA-N 287.491 4.770 30 1 CJEF CCCCCC/C=C/C(=O)C[C@@H](O)CCCCCC 43523980 HZWYCYYYXBSARY-GRNBYLDVSA-N 268.441 4.804 30 1 CJEF CCC[C@H](C)c1[nH]c2cc(Cl)c(F)cc2c1C#N 587630178 GZLNYSYTMHSWJW-QMMMGPOBSA-N 264.731 4.736 30 1 CJEF C[C@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1 13463082 CWCAGZXBGYHWNE-INIZCTEOSA-N 294.435 4.738 30 1 CJEF endogenous,in-man [N-]=[N+]=Nc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1 28526143 WILVHTFYWSHWQT-UHFFFAOYSA-N 295.371 4.883 30 1 CJEF C#CC=CCCCC#CC#CC=CCCCCC=CC#C 2356529520 JFENLTHOQHAVOQ-UHFFFAOYSA-N 274.407 4.659 30 1 CJEF C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C 142235418 CTMIXNAAFVMFQA-XUBKROCYSA-N 288.475 4.968 30 1 CJEF CCC[C@H](C)c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631069 WMUPKQTYDYGQSP-QMMMGPOBSA-N 264.731 4.736 30 1 CJEF C=C1C[C@H]2CC[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@H]34)[C@]1(C)O[C@@H]21 2356735307 NPJFPWLCIWUGQC-FEZZUXSESA-N 272.432 4.573 30 1 CJEF 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288.475 4.946 30 1 CJEF C=CC(C)(C)c1[nH]c2cc3c(cc2c1C=O)C=CC(C)(C)O3 1857570502 WQNPZZDKVSQQDS-UHFFFAOYSA-N 295.382 4.628 30 1 CJEF CC1=CCC(=O)C(C)=C[C@@H]2[C@H](CCCCC(=O)C1)C2(C)C 2356486599 YAAKWFANWALQEW-DLBZAZTESA-N 288.431 4.644 30 1 CJEF CCCCCCCCC=CCCC[C@H](OC)C(=O)O 2356795134 IITSKQNIRGQQPL-HNNXBMFYSA-N 270.413 4.563 30 1 CJEF CC(=O)CCC=C(C)CCC=C(C)CC[C@H]1OC1(C)C 2356566097 VZUCBUQOWZRZJJ-QGZVFWFLSA-N 278.436 4.986 30 1 CJEF CC[C@@H](C)CSC1=C(O)C[C@H](c2ccccc2)CC1=O 299826899 IJQCNDCYVWXJEL-OCCSQVGLSA-N 290.428 4.682 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(C3CCCC3)[nH]c12 587624326 GTQCIGVKSUOQOK-UHFFFAOYSA-N 258.752 4.659 30 1 CJEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12 587632041 BKZISWCXDYMKRM-SECBINFHSA-N 299.736 4.649 30 1 CJEF Oc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1 13111963 UMPJRGAFFRSXRX-MHWRWJLKSA-N 285.393 4.933 30 1 CJEF in-vivo C=CC(C)=CC[C@@H]1C(=C)C=C[C@@H]2[C@@H](C(=O)O)CCC[C@]12C 2356381124 AUBKCHDKNYQICB-DODZYUBVSA-N 286.415 4.758 30 1 CJEF CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O 2356587868 ACHDMUPTZYZIGR-UHFFFAOYSA-N 292.419 4.840 30 1 CJEF C=CCc1cc(/C=C/c2cccs2)cc(C)c1O 29558550 FDUKTKJMNSNEKH-BQYQJAHWSA-N 256.370 4.661 30 1 CJEF C=CCC(C)(C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587954445 VKVCFZXITMDOFT-UHFFFAOYSA-N 286.272 4.575 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)[C@@]2(C)C=CC=C(C)C 2356329508 GLLZWOVANORREE-BOQPXBONSA-N 286.459 4.888 30 1 CJEF CC(C)(C)CC(C)(C)/N=C1/C=C(O)OC12CCCCC2 102688672 MQNHXOGHQWRLII-AQTBWJFISA-N 279.424 4.775 30 1 CJEF CCCCC[C@@H]1O[C@H]1CC=CCC=CCCCCC(=O)O 2356524171 TVHXKPMFCYEQTM-IRXDYDNUSA-N 294.435 4.872 30 1 CJEF C=C[C@@H](OCC=Cc1ccccc1)c1ccccc1 2356793297 HDSKYQVZSXIWRO-GOSISDBHSA-N 250.341 4.644 30 1 CJEF CCCCCCCCCCCC[n+]1ccc(C)cc1N 43569810 NNUKNBGNMZJJNW-UHFFFAOYSA-O 277.476 4.786 30 1 CJEF N#Cc1ccc2c(C(=O)c3ccc4ccccc4c3)coc2c1 587278801 VDCCGIWGBPUOHE-UHFFFAOYSA-N 297.313 4.689 30 1 CJEF CCC(C)(C)c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1 586880107 CLHNAFZXCGRWMO-UHFFFAOYSA-N 289.382 4.789 30 1 CJEF C=C(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C 14410467 NGBRPGLXCQJIPU-RLLQIKCJSA-N 298.426 4.815 30 1 CJEF biogenic,in-vitro C=CCCCCCCCCC[C@H](OC)C1=CC(=C)OC1=O 14449173 XIILEOHFUKMEBS-KRWDZBQOSA-N 292.419 4.695 30 1 CJEF CCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(=O)O 59724699 HNRNFABXNZGOFG-HZPDHXFCSA-N 286.456 4.769 30 1 CJEF in-vitro COc1ccc(-c2[nH]c3cc(F)ccc3c2[C@@H](C)C#N)cc1 587635589 NZBFYHXRAQGQQC-NSHDSACASA-N 294.329 4.610 30 1 CJEF C=C[C@@](C)(C=Cc1ccc(O)cc1)CCC(=O)C(=C)C 2356337167 RJDMRGJWAJPVLJ-SFHVURJKSA-N 270.372 4.523 30 1 CJEF CC#CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29315720 ZSCQKDZKXCGXKL-WMPBNZRNSA-N 290.447 4.908 30 1 CJEF C=CCCCCCCCCCCC1=C(O)[C@H](C)OC1=O 155828997 SGYSOXHPUSXRCM-AWEZNQCLSA-N 280.408 4.831 30 1 CJEF CC(C)C1=CC2=C(CC3=CCCC(C)(C)[C@@H]3CC2)C(=O)C1=O 685935786 FSRVLCXFRSBJGH-QGZVFWFLSA-N 298.426 4.564 30 1 CJEF biogenic,in-vitro C=C1CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@]12C 29399085 QXAQEOWEEQDFBE-AKHDSKFASA-N 266.384 4.885 30 1 CJEF C=C1C[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@H]1C3 6499747 TUJQVRFWMWRMIO-BIEDPOGDSA-N 288.475 4.948 30 1 CJEF in-man C=C(C)[C@@H]1CC=C([C@@H]2NCCc3cc(C)c(F)cc32)CC1 962303304 WJVPQJONZMORRE-KUHUBIRLSA-N 285.406 4.624 30 1 CJEF Cc1c2c(cc3c1C(=O)C=C(C(C)C)C3=O)C(C)(C)CCC2 13308543 QGERPNKJWPTKBD-UHFFFAOYSA-N 296.410 4.570 30 1 CJEF C=CCCCCCCCCCCC1=C[C@H](C)OC1=O 15146315 BWPRZTNWIXWGLA-HNNXBMFYSA-N 264.409 4.945 30 1 CJEF CCCCCCCC1=C(O)C(=O)C(CC=C(C)C)=CC1=O 2356563568 IZCBKNVPOLPXBI-UHFFFAOYSA-N 290.403 4.594 30 1 CJEF CCCC=CC#CCC=CCCCC=CC(=O)N1C=CCC1 2356632883 JLXPUXYYOOLXOK-UHFFFAOYSA-N 297.442 4.765 30 1 CJEF CCCCCC(=O)/C=C\CCCCCCCC(=O)OC 238784449 MSGLHHUTCDQGPV-KAMYIIQDSA-N 282.424 4.596 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(C(F)(F)F)c(C#N)c2c1 587643013 YDWCKRVZJRIEFQ-MRVPVSSYSA-N 266.266 4.572 30 1 CJEF C=C1C(=O)Oc2ccc3ccccc3c2[C@@H]1CCCC 84712208 XNUFRXMUCBXNGU-CQSZACIVSA-N 266.340 4.589 30 1 CJEF CC#CCCCCCCCc1nc2ccc(Cl)nc2[nH]1 587956649 IZVPCCSXOGVZHL-UHFFFAOYSA-N 289.810 4.518 30 1 CJEF C=C(C)CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2 6071440 CAAYVGWMDZSZAD-UHFFFAOYSA-N 296.410 4.699 30 1 CJEF biogenic CCCCCC[C@H](O)C#CCCCCCCCCC(=O)O 33822308 JPDJPWVEHMJDNA-KRWDZBQOSA-N 296.451 4.527 30 1 CJEF C#C[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253646513 PEDOANPCVNSBNY-PKOGLCCJSA-N 298.470 4.560 30 1 CJEF CC/C(=C\c1nc2cccc(C#N)c2[nH]1)c1ccc(C)cc1 587967546 OOMPMQPDRWYELX-SDNWHVSQSA-N 287.366 4.694 30 1 CJEF C=CC(C)=CC[C@H](OC(C)=O)C(=C)CCC=C(C)C 2356693187 APGBIBLWIBJPQD-KRWDZBQOSA-N 262.393 4.743 30 1 CJEF C=CCCC[C@@H]1C(=O)OC[C@H]2C(=C)CCC=C(C)CC[C@H]12 2356705386 KVFDRBBZULOEMU-SQNIBIBYSA-N 288.431 4.825 30 1 CJEF CC1=CC(=O)CC(C)(C)[C@]12C=C/C(=C\Br)CC2 34490799 ONNLDYKYSQQJJI-PABFRNLHSA-N 295.220 4.547 30 1 CJEF CCCCCCC#CC#CCCCCCCCC(=O)O 86050919 KRKKLNBMQJXYTE-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF Cc1c(Cl)ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587187332 FXLRUUBKHCJYLX-JTQLQIEISA-N 295.773 4.819 30 1 CJEF COc1ccc(Cl)cc1C#CCc1c(C)cccc1C 587898371 JOMVZJKWHGLFNL-UHFFFAOYSA-N 284.786 4.560 30 1 CJEF C=C(C)c1oc2ccc(C(C)=O)cc2c1OC(=O)C(C)=CC 2356469146 BPCWNPREZJMSTH-UHFFFAOYSA-N 298.338 4.540 30 1 CJEF C=C[C@H](C=Cc1ccc(OC)cc1)c1ccc(OC)cc1 2356588116 JFPWOMOGZNTYSH-MRXNPFEDSA-N 280.367 4.687 30 1 CJEF CC1=CC(C)(C)Nc2ccc(-c3ccsc3C#N)cc21 3832324 LSXYXTJXSSHPEZ-UHFFFAOYSA-N 280.396 4.894 30 1 CJEF FC(F)(F)c1cccc(/C(Cl)=N/Nc2ccccc2)c1 27624483 RSXXZCHCJGMCAW-MOSHPQCFSA-N 298.695 4.718 30 1 CJEF [N-]=[N+]=Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1 587211169 MSOISTGSARWLID-UHFFFAOYSA-N 272.311 4.942 30 1 CJEF Cc1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c(C)o1 587630789 PMSIIPYPEUJZID-UHFFFAOYSA-N 288.709 4.709 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccccn3)c(C#N)c2c1 587644113 NAWMDPCKQJNDKS-GFCCVEGCSA-N 275.355 4.615 30 1 CJEF N#Cc1c(Cl)cccc1Oc1ccc(-c2ncco2)cc1 1857546230 AJBMSXPAEIBUIS-UHFFFAOYSA-N 296.713 4.659 30 1 CJEF CCc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1 5130499 BJPBMSXLQSDDCC-UDWIEESQSA-N 291.350 4.507 30 1 CJEF C#CCC1(c2nc3ccc(OC(C)C)cc3[nH]2)CCCCC1 586880080 YHSFECZKFLLDFI-UHFFFAOYSA-N 296.414 4.575 30 1 CJEF O=C(/C=C/c1ccoc1)c1ccc(-c2ccccc2)cc1 103205314 UFLUKAAMFRXZTK-IZZDOVSWSA-N 274.319 4.843 30 1 CJEF CCCCCCCCCn1c(-c2ccccc2)cnc1N 66104065 HTDVDWIWGHQRLZ-UHFFFAOYSA-N 285.435 4.883 30 1 CJEF Cc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1C#N 587188020 MVMZIEDKMRCWJW-UHFFFAOYSA-N 289.382 4.708 30 1 CJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 587188298 PKOKBUYCPMFLRQ-JTQLQIEISA-N 281.746 4.510 30 1 CJEF O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2ccccc21 26257471 ACDOHABZORQWPU-UHFFFAOYSA-N 298.341 4.548 30 1 CJEF C=CCNC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29308166 VJDYOAFPEYVCFV-PBGROSLGSA-N 277.452 4.644 30 1 CJEF O=C1/C(=C\N=N\c2ccccc2Cl)Nc2ccccc21 49783961 QCIQCWDTPHVLRR-DJGRXSLVSA-N 283.718 4.574 30 1 CJEF CCCCCCCC1=C(C)C(=O)c2ccccc2C1=O 58591141 YAKBITAXCOOTRG-UHFFFAOYSA-N 270.372 4.743 30 1 CJEF C=CC[C@@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520802 BYDGZBXCNPPSDF-YJYMSZOUSA-N 284.399 4.502 30 1 CJEF CC1=CCC(=O)C(C)=C[C@H]2[C@H](CCCCC(=O)C1)C2(C)C 2356486601 YAAKWFANWALQEW-IRXDYDNUSA-N 288.431 4.644 30 1 CJEF C=C(CCCCCCC(=O)NO)c1ccc2ccccc2c1 13474413 FMDUQUPDPRRDDD-UHFFFAOYSA-N 297.398 4.699 30 1 CJEF in-vivo C[C@@]12C=CC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@@]3(C)[C@@H]1CC2 253644698 HNDHDMOSWUAEAW-IEWDOMPSSA-N 270.416 4.684 30 1 CJEF C=CCC=CCC=CCC=CCCCCC(=O)OC 2356311053 FHWDNFIEIFBMRH-UHFFFAOYSA-N 262.393 4.745 30 1 CJEF CCCCCCCCC(=O)NCc1ccc2[nH]ccc2c1 43799859 SWMBTVOVVQJEAG-UHFFFAOYSA-N 286.419 4.535 30 1 CJEF N#C[C@H](c1cccc(Cl)n1)c1ccc(Cl)cc1Cl 95872999 ZTCFZEDJUHQXQR-JTQLQIEISA-N 297.572 4.697 30 1 CJEF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@H]1OC1(C)C 29051730 WHJYECILXDIKJA-BDULIULHSA-N 272.388 4.555 30 1 CJEF C=CCc1cccc2nc(C3(CCC)CCC3)[nH]c12 586877585 FUZDBDBTJIBPBV-UHFFFAOYSA-N 254.377 4.513 30 1 CJEF C=CCc1cccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12 587042444 JTTCUBAWHOBGNU-INIZCTEOSA-N 292.407 4.681 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2ccccc12 587911072 HASIEGDLOWFCGU-UHFFFAOYSA-N 292.765 4.902 30 1 CJEF C=C(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OCC 29317521 GPSDNGXXCUSMDH-OJROSNHMSA-N 264.409 4.825 30 1 CJEF CCCCCCC[C@H]1OC(=O)[C@H]1CCCCCC 95554489 HWFDGUZNEOXCSG-LSDHHAIUSA-N 254.414 4.859 30 1 CJEF Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1 101488139 MWTLPTNECYVWSO-LDADJPATSA-N 279.364 4.986 30 1 CJEF CC1(c2ccc(C#N)cc2)SCC(C(C)(C)C)CS1 13742126 KOMMUKAXABZBBC-UHFFFAOYSA-N 291.485 4.873 30 1 CJEF C=C[C@H](/C=C/c1ccc(OC)cc1)c1ccc(OC)cc1 84654055 JFPWOMOGZNTYSH-CDVVCGDMSA-N 280.367 4.687 30 1 CJEF CCCCCCCCC/C=C\C=C\C(=O)OCC 144719765 KMLFJWKLFIQNGY-FSALDASDSA-N 252.398 4.803 30 1 CJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1 4336872 MCZURCFTODZAMN-AWEZNQCLSA-N 296.391 4.695 30 1 CJEF CC1=C(/C=C/C#Cc2cccc(C(=O)O)c2)C(C)(C)CCC1 5766232 LIFPWEGANPHLQB-LFYBBSHMSA-N 294.394 4.819 30 1 CJEF C=CCC1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@H](C1)C2 66076448 XRXFGIGEIUHDLQ-QWHCGFSZSA-N 294.373 4.508 30 1 CJEF C=C1[C@H]2CC[C@](C(=O)CCc3ccccc3)(C2)C1(C)C 85546640 NARPGYKBWFJVGU-QFBILLFUSA-N 268.400 4.571 30 1 CJEF biogenic,in-vitro [N-]=[N+]=Nc1ccccc1-c1cc2c3c(cccc3n1)CC2 587210762 HIVQZDRHMROMDO-UHFFFAOYSA-N 272.311 4.942 30 1 CJEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/C1CCCCC1 169686848 DOMZBSMOPZVXOP-LDADJPATSA-N 299.443 4.595 30 1 CJEF COc1c(C(=O)/C=C/c2ccccc2)ccc2ccccc12 1857567607 YXMBWLUGGYEETF-SDNWHVSQSA-N 288.346 4.745 30 1 CJEF CCCCCCCCC(=O)/C=C/c1ccc(O)c(OC)c1 43278542 XTOVKVSJGYAHKG-ZRDIBKRKSA-N 290.403 4.734 30 1 CJEF CC[C@H](C)C#C/C=C/CN(C)Cc1cccc2ccccc12 29335008 VHCRHWGDANUSED-YXOJNZSOSA-N 291.438 4.877 30 1 CJEF CCCn1c(C)cc(-c2[nH]c3cc(F)ccc3c2C#N)c1C 587635401 HLWDKAGGBHGABZ-UHFFFAOYSA-N 295.361 4.674 30 1 CJEF CCc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587898490 LEAOFAMOPQIYCB-UHFFFAOYSA-N 284.786 4.505 30 1 CJEF N#C[C@H](Cc1cccc2cnccc12)c1c[nH]c2ccccc12 1857773414 RUIKSASDAJEPSH-INIZCTEOSA-N 297.361 4.566 30 1 CJEF CN(CCC#CC(C)(C)C)CCc1cccc2ccccc12 27704788 NEVOQWRQDBWGMK-UHFFFAOYSA-N 293.454 4.754 30 1 CJEF CCCCCCCCCOC(=S)NCCCCC 73404976 FHUHRWZMHLYVEJ-UHFFFAOYSA-N 273.486 4.818 30 1 CJEF CC(=O)CC/C=C(\C)CCC/C(C)=C/C(=O)C=C(C)C 140442925 LUXFAZPVINNUAJ-RNPYNJAESA-N 276.420 4.954 30 1 CJEF C=CCc1ccc2c(c1)[C@H](C)[C@@H](c1ccc(OC)cc1)O2 238789801 NOCBOYZMQGWLDP-DJJJIMSYSA-N 280.367 4.661 30 1 CJEF C[C@@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(F)ccc12 587634475 GOFKPQABUGKFOU-JTQLQIEISA-N 282.293 4.740 30 1 CJEF COc1ccc(-c2[nH]c3cc(F)ccc3c2[C@H](C)C#N)cc1 587635588 NZBFYHXRAQGQQC-LLVKDONJSA-N 294.329 4.610 30 1 CJEF CC(=O)C=C[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 2356657347 BWBJEVOKFXFEAU-NRSFXHEJSA-N 260.421 4.930 30 1 CJEF C=C[C@H](OCC=Cc1ccccc1)c1ccccc1 2356793298 HDSKYQVZSXIWRO-SFHVURJKSA-N 250.341 4.644 30 1 CJEF CC#CCCC#CCCCCCCCCCCC(=O)O 33822216 DJPLPMYJGXPAED-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC#CCCCCCCCc1nc2cccc(F)c2[nH]1 587956457 CVAFKURHBDPRLO-UHFFFAOYSA-N 272.367 4.608 30 1 CJEF CC#CCCCCCCCc1nc2ccc(F)cc2[nH]1 587956972 OJMKMYPDGNYZTK-UHFFFAOYSA-N 272.367 4.608 30 1 CJEF CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccccc1 43009317 JMOFINUXEUUVNT-SFHVURJKSA-N 295.407 4.809 30 1 CJEF CC(=CCC[C@H](C)O)CCCC(C)=CC(=O)CC(C)C 2356388501 HXSDZVQOGYNJMZ-KRWDZBQOSA-N 280.452 4.826 30 1 CJEF CCCCCCCCCCCC[C@H]1C(=O)C=C[C@@]1(C)O 238775302 HWMQXCKSSOGAEL-FUHWJXTLSA-N 280.452 4.804 30 1 CJEF CCCCCCCCOC(=O)c1cc(C)c(O)c(C)c1 1857634016 KGBMDYSVAKQKFF-UHFFFAOYSA-N 278.392 4.526 30 1 CJEF C=CCc1ccc(O)c(-c2cc(C=CC)ccc2O)c1 2356385143 TZZHXSCUEXHTDY-UHFFFAOYSA-N 266.340 4.526 30 1 CJEF C=C1OC(=O)C(=CCCCCCCCCCCCC)[C@H]1O 2356511053 WCKRVXUPNAUYPH-KRWDZBQOSA-N 294.435 4.655 30 1 CJEF CCCCCCCC#CC#CCCCCCCC(=O)O 95913974 JRBUVHZXBJFVBZ-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF biogenic,in-vitro CCCCCCC[C@@H]1C=C(O)c2ccccc2N1O 2356814621 CJROTLYTCUQSAU-CYBMUJFWSA-N 261.365 4.524 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccco3)c(C#N)c2c1 587642558 MNXYORPVRWBCBE-LLVKDONJSA-N 264.328 4.813 30 1 CJEF O=C1/C(=C/C=C/c2ccccc2)COc2ccc(Cl)cc21 82149155 QETABUFCHXBDNW-CUJDEGIUSA-N 296.753 4.555 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Cl)c1 587904767 WOWLKXVYVWYOIY-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF C=CCc1cccc2nc([C@@H](CCC)C(C)C)[nH]c12 587956225 ONMOEWCNXNIAIA-AWEZNQCLSA-N 256.393 4.831 30 1 CJEF C=C[C@](C)(C=Cc1ccc(O)cc1)CCC(=O)C(=C)C 2356337166 RJDMRGJWAJPVLJ-GOSISDBHSA-N 270.372 4.523 30 1 CJEF CC(=O)CCC=C(C)C=CC1=C(C)C(=O)CCC1(C)C 2356566624 NRECYSCADKAJKM-UHFFFAOYSA-N 274.404 4.564 30 1 CJEF Cc1ccc(/N=C/c2sc(O)c3ccccc23)c(C)c1 101474346 QDHMLNRGGFJWOZ-VCHYOVAHSA-N 281.380 4.974 30 1 CJEF CN(C/C=C/C#CC(C)(C)C)Cc1cc2ccccc2s1 27846573 DHCPOFLWNYCCPY-WEVVVXLNSA-N 297.467 4.939 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@]2(C)C=CC=C(C)C 2356329510 GLLZWOVANORREE-FFDFYAMSSA-N 286.459 4.888 30 1 CJEF C=C/C(C)=C/C[C@H](OC(C)=O)C(=C)CCC=C(C)C 15213336 APGBIBLWIBJPQD-WKOYGUFESA-N 262.393 4.743 30 1 CJEF Fc1ccccc1/N=C/c1c(Cl)cccc1Cl 103219536 AYSXRIOMBJXBJX-CAOOACKPSA-N 268.118 4.883 30 1 CJEF CC(C)[C@@H](C)SC1=C(O)C[C@@H](c2ccccc2)CC1=O 299829995 ULXXZQMDFJZLRJ-TZMCWYRMSA-N 290.428 4.680 30 1 CJEF C=C(Cc1ccc(O)cc1)c1cc(C=CC)ccc1OC 2356595065 RKXBXYXVNGUVCT-UHFFFAOYSA-N 280.367 4.690 30 1 CJEF CCCCCCCCCCCCC[C@H](C)[C@@H](O)C(=O)O 59724702 HNRNFABXNZGOFG-JKSUJKDBSA-N 286.456 4.769 30 1 CJEF in-vitro Cc1[nH]c2cc(Cl)c(F)cc2c1[C@H]1[C@@H](CC#N)C1(C)C 587630249 HSWVKZMOHARWBY-MEBBXXQBSA-N 290.769 4.922 30 1 CJEF CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CNc1ccc(Cl)cc1 2356320315 VGJDFOYMUHZDDA-WMLDXEAASA-N 289.806 4.661 30 1 CJEF C=C1C(=O)Oc2ccc3ccccc3c2[C@H]1CCCC 84712206 XNUFRXMUCBXNGU-AWEZNQCLSA-N 266.340 4.589 30 1 CJEF C=CCc1cccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12 587149023 CLGGTKOTILHFKS-NTMALXAHSA-N 296.320 4.740 30 1 CJEF C=CCCCCCCCCCC=C1C(=O)OC(=C)[C@H]1OC 2356483366 ZLIYHAIWQBHWRO-QGZVFWFLSA-N 292.419 4.695 30 1 CJEF C=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@H](C=C1C)C2(C)C 2356554134 QEJKEESCYPSTGS-IXDOHACOSA-N 288.431 4.823 30 1 CJEF CCCCCCCCCCCC1=CC(=O)C(C)=CC1=O 2356801284 RLKWPLRRBMENRI-UHFFFAOYSA-N 276.420 4.932 30 1 CJEF C=C[C@@]1(C)CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)C[C@]32C)O1 238756334 FJWOJBDVJXUBLL-ITOHMHRPSA-N 290.447 4.532 30 1 CJEF Cc1cc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c(C)o1 587624601 NYAAZMQOZKVILB-UHFFFAOYSA-N 284.746 4.878 30 1 CJEF CCC/C=C/C(=O)OCC/C=C\CCCCCC 169622362 REWWHOJLOGWTAG-HSINTONASA-N 252.398 4.803 30 1 CJEF CCCCCC/C=C/C/C=C/[C@H](O)COC(=O)CCCC 238786271 ZCHJDPZFFPJKEN-ZYFHMCAXSA-N 296.451 4.554 30 1 CJEF Cc1ccc(-c2cs/c(=N\N=C3/CCCC[C@H]3C)[nH]2)cc1 28951704 OPFWPVHEWFRTHC-PETKRDDUSA-N 299.443 4.518 30 1 CJEF N#Cc1c(O)c2c3ccccc3[nH]c2c2[nH]c3ccccc3c12 38439921 NHCFCDOPDLTBAY-UHFFFAOYSA-N 297.317 4.533 30 1 CJEF C/C=C/C=C/C#C/C=C\C=C/CCCCCCC=O 221228575 HKVHDZLLVOEUHB-JQURPYADSA-N 256.389 4.774 30 1 CJEF CCCCCCCCCCCC[N+]12CCC(CC1)[C@H](O)C2 215419099 OQCVZCNTJLDMAU-IOJLRTSASA-N 296.519 4.509 30 1 CJEF [C-]#[N+]c1ccc(C#Cc2cc(Cl)ccc2OC)cc1C 587902282 PPJIUMSLBZSTDJ-UHFFFAOYSA-N 281.742 4.608 30 1 CJEF C=CCc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12 587960358 LBWPBFZDJRFQQG-IRXDYDNUSA-N 288.394 4.638 30 1 CJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC(=O)C=COC 2356741663 ICSZSHBHSGTAHU-LMMKCTJWSA-N 290.447 4.905 30 1 CJEF CC1(C)[C@H]2C[C@](C)(S)[C@@H](Sc3ccccc3)C[C@H]21 519331 GEINJCZBPBJHJU-HOSILWTGSA-N 278.486 4.902 30 1 CJEF CCCCCCCN(CC)CC#CCCc1ccccc1 103242457 RHNQFLPJAGLPKA-UHFFFAOYSA-N 285.475 4.915 30 1 CJEF N#Cc1ccc2c(C(=O)c3cccc4ccccc34)coc2c1 587277737 FBPCBMSUJLCQLZ-UHFFFAOYSA-N 297.313 4.689 30 1 CJEF C=CCc1cc(OCCC(C)C)ccc1OCCC 103287516 VQUXYZGLWXEHJR-UHFFFAOYSA-N 262.393 4.629 30 1 CJEF CC1=C(C)[C@]2(C=CC(=CBr)CC2)[C@@H](C)CC1=O 2356394868 ICLLHKVVFGZVON-BONVTDFDSA-N 295.220 4.547 30 1 CJEF CC1=CCC[C@]2(C)C(=O)C=C[C@H](C)[C@H]2Cc2c(C)coc2C1 2356756499 JWWIAUVNKFJYQZ-NQYLQCIDSA-N 298.426 4.811 30 1 CJEF Cc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)c(C)c1 39024173 SZJSECXUIKKWES-FNORWQNLSA-N 286.758 4.559 30 1 CJEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O 13513014 WJSZZAMAQPVPRJ-SCNSOLTMSA-N 288.475 4.946 30 1 CJEF CCCCCC/C=C\Cc1c(C)[nH]c2ccccc2c1=O 64526557 ZDRHPMCPCCGRIB-HJWRWDBZSA-N 283.415 4.906 30 1 CJEF CCCCCCCCC#CC#CCCCCCC(=O)OC 86050916 JLHGSASACXQOOL-UHFFFAOYSA-N 290.447 4.867 30 1 CJEF CCc1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1 587904119 BUUOQFIYZVUVPE-UHFFFAOYSA-N 284.786 4.619 30 1 CJEF COc1cccc(C=CC(=O)C=CC=Cc2ccccc2)c1 1857622837 MEUQJGNPLMXOPR-UHFFFAOYSA-N 290.362 4.547 30 1 CJEF CCCCCCC=CCCCCCC[C@H](C(=O)O)[C@H](C)O 2356438328 BFUMPEXKDURSCP-IRXDYDNUSA-N 298.467 4.935 30 1 CJEF Cc1cc(O)c(C(=O)/C=C/c2ccccc2)c(C)c1Cl 96924161 ZRMVRTYYOBBBIX-CMDGGOBGSA-N 286.758 4.559 30 1 CJEF Cc1[nH]c2cc(Cl)c(F)cc2c1[C@H]1[C@H](CC#N)C1(C)C 587630250 HSWVKZMOHARWBY-ZUZCIYMTSA-N 290.769 4.922 30 1 CJEF CCCCCC(=O)/C=C/CCCCCCCC(=O)OC 238771708 MSGLHHUTCDQGPV-SDNWHVSQSA-N 282.424 4.596 30 1 CJEF CC(C)(C)c1cccc2[nH]c(-c3ccc(F)cc3C#N)nc12 587158422 MBXAAZJPANYYGI-UHFFFAOYSA-N 293.345 4.538 30 1 CJEF CCCCCCCCCN1CC[C@H](c2cccc(O)c2)C1 1857642508 UTQIQWGFEQDQAG-SFHVURJKSA-N 289.463 4.932 30 1 CJEF Cc1c(C)c(C)c(CO/N=C\c2cccs2)c(C)c1C 15923481 RAAABKSMKFJUGA-NVMNQCDNSA-N 287.428 4.841 30 1 CJEF CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@]2(C)CCc1ccoc1 69482533 UKRPGEVIVQJTEM-AXUOBQJMSA-N 286.415 4.800 30 1 CJEF biogenic,in-vitro N#Cc1c(C2CCCCC2)[nH]c2ccc(F)c(Cl)c12 587630882 SBSGGOIESIEBEE-UHFFFAOYSA-N 276.742 4.880 30 1 CJEF CC(C)(O)C[C@H]1[C@@](C)(C#N)CC[C@H]2C(C)(C)CCC[C@@]21C 1772653909 IBMZPNPRTWCMHO-SAKMYQHLSA-N 291.479 4.920 30 1 CJEF CCCCCCCC(=O)/C=C/CCCCCC(=O)O 85858390 HPFYZBFCKCJWJR-JLHYYAGUSA-N 268.397 4.507 30 1 CJEF C=C1[C@H](O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2CC[C@@H]1C3 95912101 TTZNRSPWNBMTAF-JGFIGGHZSA-N 288.475 4.946 30 1 CJEF biogenic,in-vitro O=C(/C(=N/Cc1ccccc1)c1ccccc1)c1ccccc1 196702145 ITWXMSXAVAQNEQ-LSDHQDQOSA-N 299.373 4.559 30 1 CJEF Cc1sc(N/N=C2\CC[C@H](C)C2)nc1-c1ccccc1 169330843 DUENWYZNVMBMEN-KEVMXDQOSA-N 285.416 4.706 30 1 CJEF CC1=C(/C=C/C#Cc2ccc(C(=O)O)cc2)C(C)(C)CCC1 1533168 BNVDMMYUHOFRII-WEVVVXLNSA-N 294.394 4.819 30 1 CJEF CCCCCCC[C@@H]1OC(=O)[C@H]1CCCCCC 95555912 HWFDGUZNEOXCSG-GJZGRUSLSA-N 254.414 4.859 30 1 CJEF C=Cc1cccc(/C=C/C(=O)c2ccccc2OCC)c1 299862939 KIMSXYUCRWQKOV-OUKQBFOZSA-N 278.351 4.624 30 1 CJEF CCC=CCC=CCC=CCC#CCCCCC(=O)O 2356509589 UXMMIMGEKFYPFK-UHFFFAOYSA-N 274.404 4.884 30 1 CJEF CCCCC/N=C/c1sc2ccc(OCC)cc2c1O 12341051 HUTIRJZZRCOUJD-GZTJUZNOSA-N 291.416 4.615 30 1 CJEF Cc1cc(O)c(C(C)(C)C)cc1/N=C/c1ccc(F)cc1 95594080 ORJGKFPEFSUOHZ-RGVLZGJSSA-N 285.362 4.888 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1C 587900320 MDEYZCWHEXOTEA-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF C=C[C@@](C)(CCC=C(C)CCC=C(C)C)OC=O 2356764413 GJPVEZJRYIBIOD-INIZCTEOSA-N 250.382 4.577 30 1 CJEF CCCCCC=CC[C@H]1C=CC(=O)[C@@H]1CC=CCCCN 2356803277 WWUHSCMZRGPSAD-ZWKOTPCHSA-N 289.463 4.570 30 1 CJEF C=C1C=CC[C@H]2[C@@](C)(CCC(C)=O)[C@H](C)CC[C@@]12C 15121305 CTLVRIOTFRWXKP-BGTYHANMSA-N 260.421 4.930 30 1 CJEF CCCCCCCCCc1c(O)c2ccccc2oc1=O 49872318 GEKVOKHZPXKCGR-UHFFFAOYSA-N 288.387 4.792 30 1 CJEF C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc(C)cc1 103271769 PSQZNZQXAZMOIP-CPNJWEJPSA-N 295.411 4.749 30 1 CJEF CC[C@@]1(C)C[C@H]([C@@H](CC#N)c2ccc(C)cc2)CCO1 4094008 RCNRIJFAHRFLDF-SQNIBIBYSA-N 271.404 4.588 30 1 CJEF CCCCCC/C=C\CCCCCC[C@H](C(=O)O)[C@H](C)O 85506087 BFUMPEXKDURSCP-JIPXFFRKSA-N 298.467 4.935 30 1 CJEF biogenic,in-vitro N#CCN(Cc1ccc(Cl)c(Cl)c1)c1ccccc1 473112966 GUSAODDWNSSCOH-UHFFFAOYSA-N 291.181 4.524 30 1 CJEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc(CC)c1 587904484 NNRXIGHLXLPJKG-UHFFFAOYSA-N 298.813 4.873 30 1 CJEF CCCCCCCCOC(=O)CCCCCCCCCN 49783718 GOHBYHQXJWUTST-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF CCCCCCCC[C@@]1(C)SC(O)=C(CC)C1=O 101032503 SEENQUZJYPEDNZ-OAHLLOKOSA-N 270.438 4.991 30 1 CJEF CCCCCCC#CCCCCCCSCC(=O)O 653794405 KMFPELCSKFZFMT-UHFFFAOYSA-N 284.465 4.729 30 1 CJEF C=C(C)[C@@H]1CCC(C)=C1CC(C)(C)COC(=O)CC 4026972 RWSDULKUTPNPMB-AWEZNQCLSA-N 264.409 4.659 30 1 CJEF biogenic N#Cc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1 95577217 JLVGQDKKCXWUGX-UHFFFAOYSA-N 295.345 4.540 30 1 CJEF COc1ccc(/C=C(\C)C(=O)/C=C/c2ccccc2F)cc1 653858634 NDNGPTFPXXGENG-KAQIVPQOSA-N 296.341 4.520 30 1 CJEF Fc1cccc(NN=C2c3ccccc3-c3ccccc32)c1 1772611967 GMGFBGBVJRKDEY-UHFFFAOYSA-N 288.325 4.671 30 1 CJEF N#Cc1ccc(C=Cc2nccc3c2[nH]c2ccccc23)cc1 1857590531 OULZBBSNLCKHRZ-UHFFFAOYSA-N 295.345 4.758 30 1 CJEF CCCCCCCCn1c(-c2ccc(F)cc2)cnc1N 66111553 HKUUOJOUASQRKG-UHFFFAOYSA-N 289.398 4.632 30 1 CJEF C/C=C/C=C/C#C/C=C/C=C/CCCCCCC=O 238779391 HKVHDZLLVOEUHB-BDPLZKCDSA-N 256.389 4.774 30 1 CJEF CC(C)=CCOc1ccccc1/C=C/C(=O)c1ccccc1 145394256 WLOHADCBIYOCBF-OUKQBFOZSA-N 292.378 4.928 30 1 CJEF COc1ccc(Cl)cc1C#CC1=CCCCCC1 587912483 PQNBSEWSKGSFAT-UHFFFAOYSA-N 260.764 4.591 30 1 CJEF CCCCCCC[C@H](CC=CCCC(=O)OCC)OC 2356720896 MVDSKTZVRJAPQS-MRXNPFEDSA-N 284.440 4.652 30 1 CJEF C=C1CC[C@H]2[C@@H]3CCc4cc(N)c(OC)cc4[C@H]3CC[C@]12C 49036333 WUTXECLHYIREDY-NVALYEJGSA-N 297.442 4.690 30 1 CJEF CCc1ccccc1CC#Cc1cc(Cl)ccc1OC 587898224 GWZOSACJLQBFSY-UHFFFAOYSA-N 284.786 4.505 30 1 CJEF CCCCCCCCCCCCCCC[C@@H](O)C(=O)O 85857776 KUZABABLVHWUGR-MRXNPFEDSA-N 286.456 4.913 30 1 CJEF in-vitro C#CCCC#CCCCCCCCCCCCC(=O)O 33822218 CRHGIPODUYXPAD-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCCCCCCc1cccc(N2CCCCC2)n1 43504310 YVHVJLPVKUCQPV-UHFFFAOYSA-N 260.425 4.585 30 1 CJEF N#C[C@@H](c1ccc(Cl)cc1Cl)c1ncccc1Cl 95873011 UIAJIKUKEXPLSN-JTQLQIEISA-N 297.572 4.697 30 1 CJEF CCCCCCC=CCC=C[C@@H](O)COC(=O)CCCC 2356562638 ZCHJDPZFFPJKEN-QGZVFWFLSA-N 296.451 4.554 30 1 CJEF CCCCCC/C=C/C(=O)C[C@H](O)CCCCCC 43523977 HZWYCYYYXBSARY-WCRPCQDQSA-N 268.441 4.804 30 1 CJEF CCCCCCCCCCCC#CC#CCCC(=O)O 102182290 RGZWZLKPKGMDHL-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC(C)C(=C\O)/C(=N\C1CCCCC1)c1ccccc1 102867397 WVZZKYFYWNUMSD-FPNQCRJFSA-N 271.404 4.906 30 1 CJEF CCCCCCCCCOc1ccc(F)c(C#N)c1F 299829399 UFUHWAQXJGNGFS-UHFFFAOYSA-N 281.346 4.966 30 1 CJEF C=C(C#CC(C)(C)C)CN(C)Cc1cccc2ccccc12 27657580 HQBDZRWPGFCFHB-UHFFFAOYSA-N 291.438 4.877 30 1 CJEF CCCCCCCSC1=CC(=O)c2ccccc2C1=O 95591928 KUCKSRCSUFUNKD-UHFFFAOYSA-N 288.412 4.653 30 1 CJEF CC#CCCCCCCCc1nc2cc(C)cc(F)c2[nH]1 587956881 LPGHWQVDTQGJOU-UHFFFAOYSA-N 286.394 4.917 30 1 CJEF C=C1CC[C@H]2[C@@H]1[C@@H]1[C@@H]([C@@H](C)C/C=C/C(C)(C)O)CC[C@]21C 238789783 IFXAVIPHXWKIGJ-XPABALOZSA-N 288.475 4.968 30 1 CJEF CCCCCCCC(=O)C=CCCCCCC(=O)O 2356653254 HPFYZBFCKCJWJR-UHFFFAOYSA-N 268.397 4.507 30 1 CJEF C=CCN1CCc2ccccc2[C@H]1c1ccc2ccccc2c1 28247488 SBESABWHGVVXIJ-JOCHJYFZSA-N 299.417 4.973 30 1 CJEF CC/C=C\C=C/C(=O)C/C=C\CCCCCCCC(=O)O 223739170 KWTFJBXQTYIPIU-PUVQFQJCSA-N 292.419 4.840 30 1 CJEF CCCCCCCCC#CCCCCCC(=O)OC 85836703 BONWLGRHGJKYLG-UHFFFAOYSA-N 266.425 4.864 30 1 CJEF C=C(C)[C@@H]1CC=C([C@H]2NCCc3cc(C)c(F)cc32)CC1 962303301 WJVPQJONZMORRE-AUUYWEPGSA-N 285.406 4.624 30 1 CJEF CCCCCCC=CC=C[C@@H](O)CCCCCCC(=O)O 2356389993 NTYHQKJCCYNCMG-QGZVFWFLSA-N 296.451 4.855 30 1 CJEF C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 587187689 JQOQNBXUYVDLSR-VIFPVBQESA-N 299.736 4.649 30 1 CJEF CCCCCCCCOc1ccc(C(=O)CC)c(O)c1 169344749 NJCOIZNEVUCGLO-UHFFFAOYSA-N 278.392 4.724 30 1 CJEF CCC=CCC=CC[C@@H]1O[C@@H]1CCCCCCCC(=O)O 2356413000 JTEGNNHWOIJBJZ-DLBZAZTESA-N 294.435 4.872 30 1 CJEF C=C1CO[C@@H](c2ccc3[nH]ccc3c2)[C@H]1CC=C(C)C 2356449256 GUYHUNOTZXAXFK-WMZOPIPTSA-N 267.372 4.768 30 1 CJEF CCCCCCCCCC(=O)[C@H](O)c1cccc(CC)c1 73159788 HGZTWNMMQPNFHN-LJQANCHMSA-N 290.447 4.992 30 1 CJEF CC#CCCCCCCCc1nc2c(Cl)ccnc2[nH]1 587957264 UTRKUKOUXILLLY-UHFFFAOYSA-N 289.810 4.518 30 1 CJEF CCCCCCCCC[C@H]1CC(=O)OC2=C1C(=O)CCC2 73417796 WFZLNDMFPUIHIQ-AWEZNQCLSA-N 292.419 4.697 30 1 CJEF C[C@@]12C=CC[C@@H]1[C@@H]1CCC3=CC(=O)CC[C@]3(C)[C@H]1CC2 299872148 HNDHDMOSWUAEAW-PJVZLEMVSA-N 270.416 4.684 30 1 CJEF CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)NO 45354974 QEEINHNRRXMAMJ-NCZFFCEISA-N 279.424 4.691 30 1 CJEF O=C(/C=C/c1ccc(F)cc1)c1ccc(-n2cccc2)cc1 164227481 BPCQXHJLTGYBMF-LFYBBSHMSA-N 291.325 4.513 30 1 CJEF CCCCCCCCCCC#CCC#CCCC(=O)O 102182295 JSTBIUQACALUMP-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCC[C@@H](C)c1[nH]c2c(C)cc(Cl)cc2c1C#N 587624930 XBEMUTIMWAXRQW-SECBINFHSA-N 260.768 4.905 30 1 CJEF C[C@@H]1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1 7350415 TYXGDELQOONTQQ-QJGCXADHSA-N 285.416 4.788 30 1 CJEF C=CCc1cc(-c2cccc(C(F)(F)F)c2)ccc1O 72120374 BCKSKIKAHHCZTC-UHFFFAOYSA-N 278.273 4.807 30 1 CJEF C=CC(C)(C)c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 587954101 CGJJKHFKVXFYEB-UHFFFAOYSA-N 288.700 4.699 30 1 CJEF CC(C)c1cc(O)cc2c1CC[C@@H]1C(C)(C)C(=O)C=C[C@@]21C 2356692500 YAZZWMKEMYICCX-XLIONFOSSA-N 298.426 4.501 30 1 CJEF CCCCCCCCCCCCC[C@H](C)[C@H](O)C(=O)O 59724696 HNRNFABXNZGOFG-HOTGVXAUSA-N 286.456 4.769 30 1 CJEF in-vitro CC(=O)CCC=C(C)CC[C@H]1O[C@@]1(C)CCC=C(C)C 2356719947 MCQYQKOOVQBHSZ-MSOLQXFVSA-N 278.436 4.986 30 1 CJEF O=C(/C=C/c1cccc(Cl)c1)c1cc(Cl)ccc1O 103279114 ZIQVOGGFHZSARK-GQCTYLIASA-N 293.149 4.595 30 1 CJEF C=C1C=C2[C@H](CCO)C[C@H]3CCC[C@]2([C@H]2[C@@H]1C2(C)C)[C@@H]3C 2356353614 AJSLTFVXRVYNAX-QRITUQDBSA-N 286.459 4.580 30 1 CJEF C=CCc1ccc2c(c1)[C@H](C)[C@H](c1ccc(OC)cc1)O2 2356453096 NOCBOYZMQGWLDP-ORAYPTAESA-N 280.367 4.661 30 1 CJEF C(=N/c1nc(-c2ccccc2)cs1)\c1ccccc1 1091776 WNQLXXHCCUAUIQ-GZTJUZNOSA-N 264.353 4.561 30 1 CJEF CCCCCCC=CCCCCCC(=O)CC=O 2356493837 IILYOAZJRNNBKP-UHFFFAOYSA-N 252.398 4.622 30 1 CJEF CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21 3832322 LSOBAHZDRVSYKZ-UHFFFAOYSA-N 280.396 4.894 30 1 CJEF C=C(CC/C=C(/C)COC(C)=O)[C@H]1CC=C(C)CC1 231195183 BSYWXGDMWUUHDZ-ZRBJYGNNSA-N 262.393 4.579 30 1 CJEF Cc1ccccc1-c1[nH]c2c(C)cc(Cl)cc2c1C#N 587624345 GYZYSTDCPFAXNA-UHFFFAOYSA-N 280.758 4.977 30 1 CJEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)c1ccc(C)o1 2356802688 SONKWKAMYZUMEN-QWXYKEQDSA-N 286.415 4.770 30 1 CJEF CCCCCCCC[C@@]1(C)SC(=O)C=C1OC(=O)CC 44005488 HDLCKSBFRZVZHN-MRXNPFEDSA-N 298.448 4.606 30 1 CJEF CCCCCCCCCN1Sc2ccccc2[S@@]1=O 43411764 IZIOOWJTKVVYCW-LJQANCHMSA-N 297.489 4.783 30 1 CJEF C/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906023 PFYIAGOBGPZSOR-ONEGZZNKSA-N 282.770 4.782 30 1 CJEF CCCN(CCC)[C@@H]1CC=C(C#Cc2ccccc2)CC1 13805522 QQFDMLZEFWKHHH-HXUWFJFHSA-N 281.443 4.639 30 1 CJEF in-vivo C=CCc1cc(-c2cccc(CC=C)c2O)ccc1OC 84596213 XQXUEODOWIGMGS-UHFFFAOYSA-N 280.367 4.525 30 1 CJEF C[C@H]1CC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1 169343932 QVGAOOGWNRTQLQ-LNLNWCRDSA-N 289.379 4.537 30 1 CJEF C=C1OC(=O)C(=CCCCCCCCCCCCC)[C@@H]1O 2356511054 WCKRVXUPNAUYPH-QGZVFWFLSA-N 294.435 4.655 30 1 CJEF CC1=CC(=O)CC(C)(C)[C@@]12C=CC(=CBr)CC2 2356677308 ONNLDYKYSQQJJI-OAHLLOKOSA-N 295.220 4.547 30 1 CJEF C=CCCCCCCCC/C=C/C1=C[C@@H](C)OC1=O 15266881 OOSLHKAKZTXLFK-RDRICISKSA-N 262.393 4.721 30 1 CJEF C=C[C@]1(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@H]1C(=C)C 32165131 WIOCBQJVVCZHFB-HLLBOEOZSA-N 264.409 4.513 30 1 CJEF CCCCCCCCCCCC[C@@H](O)/C=C1/C=CC(=O)O1 137673856 YGIVJGMUJAYHJF-CFBLSMTOSA-N 294.435 4.655 30 1 CJEF C/C=C\C=C/C#C/C=C/C=C/CCCCCCC=O 238743018 HKVHDZLLVOEUHB-IXNNQCSNSA-N 256.389 4.774 30 1 CJEF Cc1[nH]c2cc(Cl)c(F)cc2c1[C@@H]1[C@H](CC#N)C1(C)C 587630248 HSWVKZMOHARWBY-BONVTDFDSA-N 290.769 4.922 30 1 CJEF CN(C)/C=N/c1ccc2c3c(cccc13)-c1ccccc1-2 1640649 VVWXBKUIRBSTBW-UDWIEESQSA-N 272.351 4.709 30 1 CJEF CCC#CCCC#CCCCCCCCCCC(=O)O 33822213 YOQIENDWPOTTQW-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C=C(CCCC)[C@@H](NC(=O)C(C)(C)C)c1ccccc1 40974157 AXQOWBXCMYBKIJ-MRXNPFEDSA-N 273.420 4.636 30 1 CJEF CCCCCCCC#CCC#CCCCCCC(=O)O 102182338 BYQKSGMKNWVMLG-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)CCC[C@H]12 261115325 IQUXBKUKXDWZLA-GFEQUFNTSA-N 270.416 4.684 30 1 CJEF CC/C(=C/c1nc2ccc(C#N)cc2[nH]1)c1ccc(C)cc1 587968463 TWBYXXAWLMKTST-PTNGSMBKSA-N 287.366 4.694 30 1 CJEF C=C(C)[C@H]1CC=C(C)C2=CO[C@@H](c3ccccc3F)[C@@H]21 49035155 HHKOLNZOSYJQOI-XWIAVFTESA-N 270.347 4.939 30 1 CJEF O=C(/C=C/c1cccc(Cl)c1)c1nc2ccccc2s1 653728659 CUNMOCSNSODNHJ-CMDGGOBGSA-N 299.782 4.846 30 1 CJEF C=C1C=C(C)CC(C)(C)[C@H]1Sc1ccc([N+](=O)[O-])cc1 13755719 XFNLFWZVHZGCOI-HNNXBMFYSA-N 289.400 4.988 30 1 CJEF CCCCCCCCC12C[C@@H]3CC(C[C@@H](C3)C1)[C@@H]2N 43620397 IHTCXHKKPBPLRS-MTCSXPRVSA-N 263.469 4.891 30 1 CJEF CCC/C=C\C#CC/C=C\CCC/C=C/C(=O)N1C=CCC1 238752298 JLXPUXYYOOLXOK-UFRQDRSASA-N 297.442 4.765 30 1 CJEF Cc1[nH]c2ccc(F)c(Cl)c2c1[C@@H]1[C@H](CC#N)C1(C)C 587631202 XLWSZVRDXKNMPU-XPTSAGLGSA-N 290.769 4.922 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3ccccn3)c(C#N)c2c1 587644115 NAWMDPCKQJNDKS-LBPRGKRZSA-N 275.355 4.615 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccoc3)c(C#N)c2c1 587642852 PFPHJNVLHFSOJD-LLVKDONJSA-N 264.328 4.813 30 1 CJEF C=CCCCCCCCCc1nc2c([nH]1)CCCC2 40845679 RFEDMUHURNUEHP-UHFFFAOYSA-N 260.425 4.748 30 1 CJEF C=C1CC[C@@H](C(C)C)CCC(C)=CC[C@@H]1OC(C)=O 2356600971 FTCTVPBWXZHKFR-IRXDYDNUSA-N 264.409 4.657 30 1 CJEF CCCCCCCCC#Cc1nc(C)ccc1OC 38140555 VDHRTWDUWNHOSS-UHFFFAOYSA-N 259.393 4.501 30 3 CJEF C(=N/c1ccc(-c2nc3ccccc3[nH]2)cc1)\c1ccco1 13005110 JTMONLSDLSTJGG-XDHOZWIPSA-N 287.322 4.574 30 1 CJEF C[C@]1(C=O)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 104371248 KHSBNJXREDZLMJ-HJUCRKGVSA-N 286.459 4.844 30 1 CJEF in-man C=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CCC=C(C)CC[C@@H]12 2356608683 SPNRZPGMBDYJAQ-BZSNNMDCSA-N 286.415 4.590 30 1 CJEF CC(=O)C=C[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21 2356657345 BWBJEVOKFXFEAU-BZZMCLGOSA-N 260.421 4.930 30 1 CJEF COc1ccc(-c2[nH]c3cccc(F)c3c2[C@@H](C)C#N)cc1 587634741 DDCXYVCHMGCJPS-NSHDSACASA-N 294.329 4.610 30 1 CJEF C=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@@H](C=C1C)C2(C)C 2356554129 QEJKEESCYPSTGS-BRWVUGGUSA-N 288.431 4.823 30 1 CJEF C/C(=N\c1nc2ccccc2[nH]1)c1ccc2ccccc2c1 66111491 YUQVOYYVEQBCSG-DEDYPNTBSA-N 285.350 4.857 30 1 CJEF C=CCc1cc(OCCCC)ccc1OCCCC 103287443 FRYVUEFNXSQWEW-UHFFFAOYSA-N 262.393 4.773 30 1 CJEF Cc1cc(Cl)cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587188910 WQVREQFOXYEENP-NSHDSACASA-N 295.773 4.819 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(-c3cccc(F)c3)[nH]c12 587625011 YGYJEZPRNGGFTL-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF Cc1ccc(-c2cs/c(=N\N=C3CCCCCC3)[nH]2)cc1 64413860 QJCBQFLDMBXVFX-UHFFFAOYSA-N 299.443 4.663 30 1 CJEF Fc1cccc(/N=C/c2c(Cl)cccc2Cl)c1 103219533 XTXQLMISKJOYAU-CAOOACKPSA-N 268.118 4.883 30 1 CJEF C=C1C[C@H]2CC[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@H]34)[C@@]1(C)O[C@H]21 2356735308 NPJFPWLCIWUGQC-KWFNJSMASA-N 272.432 4.573 30 1 CJEF C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21 27760462 NMYXMSUJNCQYIG-CVEARBPZSA-N 296.410 4.569 30 1 CJEF CCCC/C=C/C#CC#C[C@H](C)CCCCCCC(=O)O 95561954 HOXVCXVUBSATQD-DKFQHHCZSA-N 288.431 4.801 30 1 CJEF CCCCN[C@@H]1CC/C(C)=C\CC(C)(C)/C=C\C(=O)[C@@H]1C 169290937 ZHFMEJHXJUGNMP-PDQLSZSESA-N 291.479 4.663 30 1 CJEF CC(C)=CCOc1cccc(/C=C/C(=O)c2ccccc2)c1 1857544348 QYDBCQXQTJNHLE-VAWYXSNFSA-N 292.378 4.928 30 1 CJEF CC/C=C\CC(=O)/C=C/C=C\CCCCCCCC(=O)O 34549040 BNMYUQILBYIYOG-JDTPQGGVSA-N 292.419 4.840 30 1 CJEF in-vitro CCCCCCCCCC(=O)[C@@H](O)c1cccc(CC)c1 73159791 HGZTWNMMQPNFHN-IBGZPJMESA-N 290.447 4.992 30 1 CJEF CCCCCCCN(CC)CC#Cc1ccc(C)cc1 473109908 UKKGUZPPRNFYIV-UHFFFAOYSA-N 271.448 4.639 30 1 CJEF CCCCCCCCCc1ccc(C2=NCCO2)cc1 1772584870 XCTSWACZGLKWKZ-UHFFFAOYSA-N 273.420 4.757 30 1 CJEF C=CCc1ccc(OC)c(-c2ccc(OC)c(CC=C)c2)c1 1566148 GDCJELDNRAWYTE-UHFFFAOYSA-N 294.394 4.828 30 1 CJEF biogenic,in-vivo C=CCn1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21 60252436 BGJPLKKTHHIJMC-UHFFFAOYSA-N 295.091 4.548 30 1 CJEF Cc1cc(C)c2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c1 587066976 KBUMMWNNTMHFHU-UHFFFAOYSA-N 294.785 4.541 30 1 CJEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cccc(F)c12 587634831 STXXPSIGTMUMBK-SNVBAGLBSA-N 282.293 4.740 30 1 CJEF C#CCCCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2 3794196 LMLIBGCGVNECIP-UHFFFAOYSA-N 298.426 4.640 30 1 CJEF CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc(O)cc1C2 34018618 PTVKBLDWCYGFJC-IBGZPJMESA-N 284.399 4.651 30 1 CJEF Cc1ccc(-c2cs/c(=N\N=C3\CCC[C@@H](C)C3)[nH]2)cc1 64475156 YEYYXLNUWDBKDV-YSYRGXBVSA-N 299.443 4.518 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)c2ccc(O)cc2O1 136852966 QIZATWYUCKNZAI-OAHLLOKOSA-N 290.403 4.867 30 1 CJEF CCCCCCCCC(=O)CCCCCCC(=O)OC 140353740 ADFDJSHRVPQQBC-UHFFFAOYSA-N 284.440 4.820 30 1 CJEF CC1(C)[C@@H]2C[C@H](Sc3ccccc3)[C@](C)(S)C[C@H]21 195482050 GEINJCZBPBJHJU-HGTKMLMNSA-N 278.486 4.902 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1Cl 587901035 XJKCCXUJGJFKKO-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF COc1ccccc1/C=C/C=C/C(=O)c1ccccc1Cl 726739553 CABRXTZKDDGSEM-CAOUKYIASA-N 298.769 4.801 30 1 CJEF C=CC(C)=CC[C@@H]1C(=C)C=C[C@@H]2[C@H](C(=O)O)CCC[C@@]12C 2356381126 AUBKCHDKNYQICB-MTNOOBJLSA-N 286.415 4.758 30 1 CJEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(O)cc1 39045986 WWPLVZRQRDUXAI-HBKJEHTGSA-N 290.362 4.612 30 1 CJEF CC1=CCCC(C)(C)[C@@H]1CCC(=O)/C=C/c1cccnc1 40829176 QOMCACYVTBCKQE-GFOMBABLSA-N 283.415 4.827 30 1 CJEF C/C(=N\Nc1nc2c(C)cccc2s1)c1ccc(F)cc1 103271772 NCCMBMPEBGSANI-YBFXNURJSA-N 299.374 4.580 30 1 CJEF c1ccc([C@@H](/N=C2\CCCCCN2)C2CCCCC2)cc1 169329058 LQANMWIBBSTBSB-LJQANCHMSA-N 284.447 4.870 30 1 CJEF C=CCc1cccc2nc(-c3ccc(Cl)cc3OC)[nH]c12 587066967 XCBKNDFFJUSJMP-UHFFFAOYSA-N 298.773 4.620 30 1 CJEF CCCCC[C@H]1O[C@@H]1CC=CCC=CCCCCC(=O)O 2356524170 TVHXKPMFCYEQTM-IAGOWNOFSA-N 294.435 4.872 30 1 CJEF C=CCC(C)(C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524061 JWEOAJQGQOXFTG-KRWDZBQOSA-N 284.399 4.502 30 1 CJEF CCCCCCCCCCCCCC(=O)OCCCN 84654471 GFHREVGZSWNGBP-UHFFFAOYSA-N 285.472 4.580 30 1 CJEF O=C1C=Cc2cccc3ccc(NCc4ccccc4)c1c23 90648181 IYOABNFVEYPDRP-UHFFFAOYSA-N 285.346 4.661 30 1 CJEF CCCCCCCCCCCNC(=O)NCCCC 59894991 AIIMROZTIDIIKO-UHFFFAOYSA-N 270.461 4.617 30 1 CJEF CCCCCCCCCCCCCCC[C@H](O)C(=O)O 85857771 KUZABABLVHWUGR-INIZCTEOSA-N 286.456 4.913 30 1 CJEF in-vitro CCCCC[C@H]1O[C@H]1CC=CCC=CCCCCC(=O)O 2356524172 TVHXKPMFCYEQTM-SJORKVTESA-N 294.435 4.872 30 1 CJEF CCCCNc1oc(-c2cccc3ccccc23)nc1C#N 169345943 DQAOHVACOIOLMC-UHFFFAOYSA-N 291.354 4.578 30 3 CJEF C=C(CCCC)C(=O)Nc1cc(Cl)cc(Cl)c1 29465296 GEQYLGXZELTRCR-UHFFFAOYSA-N 272.175 4.678 30 1 CJEF Cc1ccc2ccc(-c3ccc(Cl)cc3C#N)cc2n1 49089791 BYFVDRQULSVRKZ-UHFFFAOYSA-N 278.742 4.735 30 1 CJEF in-vivo CCCCCCC/C=C\CCc1cc(O)cc(O)c1 204981805 KBZMDBAMUVCKBO-HJWRWDBZSA-N 262.393 4.947 30 1 CJEF Cc1nc(C#Cc2ccc(-c3ccccc3)cc2)cs1 28368425 DGRLZFWNJWSHOX-UHFFFAOYSA-N 275.376 4.518 30 1 CJEF in-vivo CCCCCC=CC#CC#CCCCCCCC(=O)O 2356737086 RJGPWUHEMVYSDA-UHFFFAOYSA-N 274.404 4.555 30 1 CJEF C=C(C[n+]1ccc(C2CCCCC2)cc1)c1ccccc1 29135101 VKCQYWANMNIPPV-UHFFFAOYSA-N 278.419 4.735 30 1 CJEF CCCCCCCCOc1cccc2oc(=O)ccc12 49888743 ZKFZYWKPOWHLNK-UHFFFAOYSA-N 274.360 4.532 30 1 CJEF C=C1C[C@]23CC[C@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 100780670 TUJQVRFWMWRMIO-YRIPFXIYSA-N 288.475 4.948 30 1 CJEF endogenous,in-man C=CCc1cccc2nc(-c3ccc(C)c(OCC)c3)[nH]c12 587778317 LQAAWQDIPSDBRC-UHFFFAOYSA-N 292.382 4.666 30 1 CJEF C=CCC(C)(C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524064 JWEOAJQGQOXFTG-QGZVFWFLSA-N 284.399 4.502 30 1 CJEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2cccc(F)c12 587635444 LQPWMBGXYPDICO-UHFFFAOYSA-N 276.270 4.592 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccc[nH]3)c(C#N)c2c1 587643446 FLFGNRHUNBXFNH-LLVKDONJSA-N 263.344 4.548 30 1 CJEF CCCCCCCCC#CC#CC=CCCCC(=O)O 2356506291 IGVKWAAPMVVTFX-UHFFFAOYSA-N 274.404 4.555 30 1 CJEF C=C1CCC=C(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CCC(C)=O 2356543976 XIQQUONIYVMCKG-ZHALLVOQSA-N 288.431 4.644 30 1 CJEF CCCCCCC#CCC#CCCCCCCC(=O)O 102182350 LYBSSOSQYBXSJT-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C#CCC1(c2nc3cccc(CC=C)c3[nH]2)CCCCC1 586879995 WCVVVQRPVJSMJE-UHFFFAOYSA-N 278.399 4.517 30 1 CJEF C[C@H](C#N)c1c(-c2ccccc2)[nH]c2cc(F)ccc12 587635728 QDOIFTAHCAWYBH-LLVKDONJSA-N 264.303 4.601 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(Cl)c1 587903368 DHBWMXKDFGJQNH-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF C=C(C)[C@H](O)CCC(C)=CCCC(C)=CCCC(C)=O 2356516079 KUTNIFBDXANLKK-GOSISDBHSA-N 278.436 4.746 30 1 CJEF CCCC/C=C/C=C/C#CCC[C@H]1CCCN1CC 14829192 ZCJUZWLIHYUVKF-BFPXWSBVSA-N 259.437 4.557 30 1 CJEF CCCC[C@@H](CC)C(=O)c1coc2cc(C#N)ccc12 587278786 LDCLATVIOOBKQI-CYBMUJFWSA-N 269.344 4.704 30 1 CJEF N#Cc1cccc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587967296 GRYGWJJYUYSUFU-VAWYXSNFSA-N 295.345 4.758 30 1 CJEF CCCCCCCCCCC#CCCCC(=O)O 59424639 XDPHRZGPXHHHCG-UHFFFAOYSA-N 252.398 4.776 30 1 CJEF O=C(C=Cc1c(Cl)cccc1Cl)c1ccccc1O 2356309145 DBQYHWPRRQKNKQ-UHFFFAOYSA-N 293.149 4.595 30 1 CJEF CC(C)=CC[C@H](C)C(=O)C=C(O)CCc1ccccc1 2356398881 HGNLNELQFWTPKG-HNNXBMFYSA-N 272.388 4.623 30 1 CJEF C#Cc1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587364965 HFQOUWGILYNBPA-UHFFFAOYSA-N 299.329 4.638 30 1 CJEF N#Cc1ccc(C(F)(F)F)cc1N/N=N\c1ccccc1 6096732 VVFJATZFZXNFPR-UHFFFAOYSA-N 290.248 4.688 30 1 CJEF C=CCc1cccc(Oc2cc(CC=C)ccc2O)c1 33832005 SNYVPSXUTGEODU-UHFFFAOYSA-N 266.340 4.642 30 1 CJEF biogenic,in-vitro COc1ccc(Cl)cc1C#Cc1c[nH]c2cccc(C)c12 587911015 FAURGZQMAKUODY-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)C=CC(=O)[C@]21C 14510994 JXBWBNLMYREQBQ-OXJNMPFZSA-N 298.426 4.501 30 1 CJEF C#C/C=C\CCCC#CC#CCCCCCC/C=C\C#C 44281026 JLMGIKDCGVHZJL-SFECMWDFSA-N 276.423 4.883 30 1 CJEF CC/C=C/C=C\C(=O)C/C=C\CCCCCCCC(=O)O 223739228 KWTFJBXQTYIPIU-SBLHMCNASA-N 292.419 4.840 30 1 CJEF Cc1cc(Cl)ccc1N/N=C(\Cl)c1ccccc1 27625719 BPBVMAWSNPPWFW-JXAWBTAJSA-N 279.170 4.661 30 1 CJEF CC1=C(C)[C@]2(C=CC(=CBr)CC2)[C@H](C)CC1=O 2356394867 ICLLHKVVFGZVON-BMIGLBTASA-N 295.220 4.547 30 1 CJEF CCCCCCCCS[C@H](CC)C(=O)C(F)(F)F 103177276 PRYVXZNYPALWFJ-LLVKDONJSA-N 284.387 4.990 30 1 CJEF C=CCc1cc(OC)cc2c1C[C@H](c1ccc(O)cc1)[C@@H]2C 2356755595 YMEASLBAXFADQG-UGSOOPFHSA-N 294.394 4.573 30 1 CJEF CN(C)c1ccc(-c2sc3ccccc3c2C#N)cc1 45339967 HRAUOOZSVGSZLK-UHFFFAOYSA-N 278.380 4.506 30 1 CJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(O)CCC[C@]3(C)[C@H]2CC1 86048499 POYFRGXKQBNJNN-ZWJWXYIHSA-N 274.448 4.866 30 1 CJEF C=C(Cc1ccc(OC)cc1)c1cc(C=CC)ccc1OC 2356458658 QQNBBZAVHKOVPU-UHFFFAOYSA-N 294.394 4.993 30 1 CJEF CSC(/C=C(\O)c1ccco1)=N\c1ccccc1Cl 101713097 UIUQWTFUHPBBBC-GNMDZJRLSA-N 293.775 4.925 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccccc3F)[nH]c12 587624602 NYCJRQHHXOREFN-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF Cc1nc(C#Cc2cccc(-c3ccccc3)c2)cs1 28368421 JWWDWRFQBGXCEK-UHFFFAOYSA-N 275.376 4.518 30 1 CJEF in-vivo CCCCCCCCCCCC(=O)CCCC(=O)OC 86037077 ZOGPFHBYIHWSJM-UHFFFAOYSA-N 284.440 4.820 30 1 CJEF CC(C)c1ccc(/N=C2\SCC[C@H]3CCCCN23)cc1 103946424 RWAHVCNLTWHRHA-OTZFSBHDSA-N 288.460 4.789 30 1 CJEF CCCCCC=CCC=CCC[C@@H]1O[C@H]1CCCC(=O)O 2356864033 VKJKVBSGNYKEGH-IRXDYDNUSA-N 294.435 4.872 30 1 CJEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc(C(C)(C)C)cc1 26016990 BYNCMDDATMXJLE-LJQANCHMSA-N 292.378 4.857 30 1 CJEF CCCCCCCCCCCC[C@@H](O)/C=C1\C=CC(=O)O1 85913336 YGIVJGMUJAYHJF-IBOXJLQUSA-N 294.435 4.655 30 1 CJEF C=C(C)[C@H]1CCC(C)=C1CC(C)(C)COC(=O)CC 378314 RWSDULKUTPNPMB-CQSZACIVSA-N 264.409 4.659 30 1 CJEF biogenic CCCCC=CC=CC#CCC[C@H]1CCCN1CC 2356476046 ZCJUZWLIHYUVKF-SFHVURJKSA-N 259.437 4.557 30 1 CJEF CCCCCCCCOc1ccc(/C=C(\C)C(=O)O)cc1 43919927 JXEVKEVMJYXFCN-CCEZHUSRSA-N 290.403 4.914 30 1 CJEF CCCc1cc(-c2cccc(C3CCCC3)c2)nc(C#N)n1 49785509 ASFRYMKNZGDSTP-UHFFFAOYSA-N 291.398 4.625 30 1 CJEF Cc1cc(/N=C/c2ccccc2)c(C(C)C)cc1O 95593459 NSZRTXVEQJLBBO-WOJGMQOQSA-N 253.345 4.575 30 1 CJEF O=C(C/C=N/c1ccccc1)c1ccc(Cl)cc1Cl 169691400 YQSXWUWDQBXHQD-GIJQJNRQSA-N 292.165 4.969 30 1 CJEF C=CCCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2 587099843 VQKDKMKIPJOACU-UHFFFAOYSA-N 299.373 4.873 30 1 CJEF C=C(CC/C=C(\C)COC(C)=O)[C@H]1CC=C(C)CC1 13377606 BSYWXGDMWUUHDZ-ZZZKQGFOSA-N 262.393 4.579 30 1 CJEF Cc1ccc(/N=C/c2sc(O)c3ccccc23)cc1 101869163 BEHVOWXUVRYFMY-LICLKQGHSA-N 267.353 4.666 30 1 CJEF C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)CC 222876738 BXRRUYMXCDFIOU-SOLBZPMBSA-N 276.420 4.681 30 1 CJEF CN1c2ccccc2Sc2cc(N=[N+]=[N-])ccc21 64622077 ZUSBEQBSUCLCHJ-UHFFFAOYSA-N 254.318 4.861 30 1 CJEF CCCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C 73163197 XICKFFMQHHMRFO-CMDGGOBGSA-N 283.415 4.906 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(N=[N+]=[N-])cc1 587906379 COQLRJKFSSQDHE-UHFFFAOYSA-N 283.718 4.690 30 1 CJEF CCC=CCC1=C(CCCCCCCC(=O)O)CCC1=O 2356349954 RHVWQVSLVMXMBR-UHFFFAOYSA-N 292.419 4.818 30 1 CJEF CCCCCC[C@@H](O)CC#CCCCCCCCC(=O)O 33822307 WLIGEPWCQYIUNZ-QGZVFWFLSA-N 296.451 4.527 30 1 CJEF CC#CCCCCCCCc1nc2cc(Cl)ncc2[nH]1 587956622 HJYQIZGQPFEXNP-UHFFFAOYSA-N 289.810 4.518 30 1 CJEF C[C@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12 587635100 ZYJVLDKQBKDIEK-SNVBAGLBSA-N 282.293 4.740 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(C3CCC3)c(C#N)c2c1 587641087 FDZLKPDDIMKKIZ-LLVKDONJSA-N 252.361 4.821 30 1 CJEF C=C1[C@@H]2CCc3cc(C(C)C)ccc3[C@@]2(C)CC[C@@]1(C)O 13299318 CRMSCXRMKBTZGF-YSIASYRMSA-N 284.443 4.731 30 1 CJEF biogenic,in-vitro COc1ccc(/C=N/c2cc(C(C)(C)C)c(O)cc2C)cc1 95597366 PETOZYHUJCKOIX-UDWIEESQSA-N 297.398 4.757 30 1 CJEF CC(C)=CCC/C(C)=C/c1nc2cccc(C#N)c2[nH]1 587968571 RZJUCMHFTBYQGI-JLHYYAGUSA-N 265.360 4.584 30 1 CJEF Cc1ccc2c(N=[N+]=[N-])cc(-c3ccccc3)nc2n1 13579507 IETPREWZQKFTDO-UHFFFAOYSA-N 261.288 4.547 30 1 CJEF C=C[C@H](/C=C/c1ccccc1F)c1cc(OC)cc(OC)c1 28567342 WSHSLAMQZFWMSR-ATWMFIQVSA-N 298.357 4.826 30 1 CJEF CC(=O)C=C(O)[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]12C 2356452955 IYOMABBTSBKXGO-XYJFISCASA-N 276.420 4.816 30 1 CJEF O=C(/C=C/c1ccccc1)c1cc2ccccc2s1 49111671 MIYWYYPJOPEBHY-ZHACJKMWSA-N 264.349 4.797 30 1 CJEF N#Cc1ccccc1[C@@H](C#N)/N=N/c1ccc(Cl)cc1 95586655 XWHZYPGETYJAGE-FZFLATATSA-N 280.718 4.560 30 1 CJEF C[C@]1(C=O)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 257463473 KHSBNJXREDZLMJ-ARMJXJJGSA-N 286.459 4.844 30 1 CJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cc(C)ccc1Cl 587901081 VBFCKYVNSCPYCK-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF CCCCCCC=CCCC[C@H](CCCC(=O)O)CNC 2356443098 AIRWKIPVSKEKOA-QGZVFWFLSA-N 297.483 4.774 30 1 CJEF CCCCCC/C=N/c1c(O)c(O)c2ccccc2c1O 169714722 LNGWILPVCJBDIO-WOJGMQOQSA-N 287.359 4.629 30 1 CJEF C=CCCCC/C=C/C#CCCCCCCC(=O)OC 238777737 YDFIZHXVIYIJCO-CMDGGOBGSA-N 276.420 4.806 30 1 CJEF C[C@@H](C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778708 UZEYTOTWRRZDNB-LXIYXOSZSA-N 260.421 4.764 30 1 CJEF in-vitro CCCCCCCCS[C@@H](C)C(=O)C(F)(F)F 103177270 RFOPWAAQSSPJGC-JTQLQIEISA-N 270.360 4.600 30 1 CJEF CCCCCCCCC(=O)OCCCc1ccc(O)cc1 238742750 YQYVOHICSWXXAJ-UHFFFAOYSA-N 292.419 4.619 30 1 CJEF C=CCc1cccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12 587168015 CUDFDRLSWFHEED-GFCCVEGCSA-N 296.345 4.571 30 1 CJEF CCCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905845 KNRXSIXPNAPKPI-UHFFFAOYSA-N 284.786 4.701 30 1 CJEF CCCCC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O 34961836 WKABMUFTMQMEAJ-HZPDHXFCSA-N 294.435 4.753 30 1 CJEF CC1=C2C[C@H]3CC[C@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356664188 LUISNWXONITGOS-SPYBWZPUSA-N 272.432 4.908 30 1 CJEF C=CC[C@@H](CC[C@@H](C)COCCCC)OCCCC 2356704916 NBMBEEFFWQLKBX-SJORKVTESA-N 270.457 4.981 30 1 CJEF Cc1ccccc1/C=N/c1nc(-c2ccccc2)cs1 40575932 UVOIMPDTMTUIEJ-WOJGMQOQSA-N 278.380 4.869 30 1 CJEF CCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-] 43076627 YZNSJIAWRWPQGX-NTCAYCPXSA-N 299.411 4.933 30 1 CJEF in-vivo C=CCO[C@@H](/C=C/c1ccccc1)C[Si](C)(C)C 195347094 DHPLSCAAKYVAFR-PCUGXKRQSA-N 260.453 4.609 30 1 CJEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cc(F)ccc12 587635045 YWXLUBQYSDINMG-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CCCCCCCCCC[C@]1(C)SC(=O)[C@@H](C)C1=O 53160879 MFIOMTDDBHTONV-BBRMVZONSA-N 284.465 4.755 30 1 CJEF C[C@H](CC(=O)c1coc2cc(C#N)ccc12)CC(C)(C)C 587279422 SRZUZIRYKWZPRP-GFCCVEGCSA-N 283.371 4.950 30 1 CJEF N#Cc1cccc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587967295 GRYGWJJYUYSUFU-QXMHVHEDSA-N 295.345 4.758 30 1 CJEF C=C(COCC(C)C)c1ccc(C)cc1OCC(C)C 238759385 RMZUHPQNJVYTSB-UHFFFAOYSA-N 276.420 4.716 30 1 CJEF N#Cc1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1 1245497350 BNOQGKASCBAQDX-UHFFFAOYSA-N 295.345 4.540 30 1 CJEF C=CCc1ccc(O)c(-c2cc(CC=C)c3oncc3c2)c1 1857560551 KCXBXAVBGVFVLU-UHFFFAOYSA-N 291.350 4.657 30 1 CJEF C=CCc1cccc2nc(-c3sc(C4CC4)nc3C)[nH]c12 587013146 XSBCZGLRXHULNF-UHFFFAOYSA-N 295.411 4.601 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc2cc[nH]c2cc1C 587907392 LHPWFOYEVOBGTO-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF Cc1cc(O)ccc1/N=C/C=C(\O)c1ccc(Cl)cc1 104706724 VALUBNAFVBKKEG-UBSSTWLLSA-N 287.746 4.655 30 1 CJEF Cc1sc(N/N=C2/CC[C@@H](C)C2)nc1-c1ccccc1 169338768 DUENWYZNVMBMEN-GMVXBXSFSA-N 285.416 4.706 30 1 CJEF C[C@@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)C=C[C@@]3(C)[C@@H]1CC2 253687277 IQUXBKUKXDWZLA-IEWDOMPSSA-N 270.416 4.684 30 1 CJEF C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cccc(F)c12 587634830 STXXPSIGTMUMBK-JTQLQIEISA-N 282.293 4.740 30 1 CJEF CCc1ccc(CC)c(C#Cc2cc(Cl)ccc2OC)c1 587899437 AWYGXSKEERXYRZ-UHFFFAOYSA-N 298.813 4.873 30 1 CJEF CCC/C(C)=N\Nc1nc(-c2ccccc2)c(C)s1 169330801 COIFUMZLOIGSKV-BOPFTXTBSA-N 273.405 4.706 30 1 CJEF O=C(O)c1ccc(-c2ccc3ccccc3c2)cc1CS 1772587779 VZCWOXWHAMGSPL-UHFFFAOYSA-N 294.375 4.635 30 1 CJEF Cc1ccc2nc(Cl)c(/C=N/Cc3ccccc3)cc2c1 1857534175 BAEXZLRZJRUEAE-UDWIEESQSA-N 294.785 4.816 30 1 CJEF CCCCCCCCCCCCCCCC(=O)OCCN 84739375 KAHYBVSIENJMEL-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF CC/C=C/CC(=O)OCC/C=C\CCCCCC 169622363 OCQVOEZCKHLMRQ-FKPMBGQDSA-N 252.398 4.803 30 1 CJEF C(=N[C@@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2)c1ccco1 2356729301 WPJADQDDXGLFAS-JCGIZDLHSA-N 269.388 4.758 30 1 CJEF C=C(C)[C@@H]1CC=C(C)c2nc3cccc4c3c(c21)CC4 587215561 QJDZGFYKCCQRAO-AWEZNQCLSA-N 261.368 4.800 30 1 CJEF CC(C)=CCC[C@]1(C)O[C@H]1C=CC(C)=CC(=O)c1ccc[nH]1 2356408603 KQQPOPKROBUPQD-OALUTQOASA-N 299.414 4.604 30 1 CJEF Cn1cc(/C=N/c2ccc(Cl)cc2)c2ccccc21 84904186 RFVPOPOIAXTXBH-VCHYOVAHSA-N 268.747 4.582 30 1 CJEF CC[C@@H](C(=O)c1coc2cc(C#N)ccc12)c1ccccc1 587278372 GCXYATIMJJDHGP-OAHLLOKOSA-N 289.334 4.681 30 1 CJEF CCCCCCC=CCCc1ccc2c(c1)OCO2 2356414220 HXYRBIRWCCUTRJ-UHFFFAOYSA-N 260.377 4.875 30 1 CJEF C=C[C@@]1(C)C=C2CC[C@H]3[C@H](C)C(=O)CC[C@]3(C)[C@H]2CC1 238779667 WZCVRIGYJGAPNC-AJFIWVJRSA-N 272.432 4.930 30 1 CJEF Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1 587630904 SNIIPMIOQJGHML-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF C=CCc1ccc(O)c(-c2ccc(OCC)c(CC=C)c2)c1 70463310 IGROZJFLUONIRU-UHFFFAOYSA-N 294.394 4.915 30 1 CJEF CCCCCCCCN1CC[C@H](c2cccc(O)c2)C1 1857641402 INHLBBQJFLVLRB-KRWDZBQOSA-N 275.436 4.542 30 1 CJEF O=C1/C(=C/c2ccsc2)CC/C1=C\c1cccs1 36382614 VUWTUVROCROVLD-QHKWOANTSA-N 272.394 4.640 30 1 CJEF CCCCCCCCC/N=C(\S)c1cccnc1S 43226711 IMWJLABKYBTPGG-UHFFFAOYSA-N 296.505 4.797 30 1 CJEF Cc1ccc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1 36389327 KOCRHITXIVDAFW-CQSZACIVSA-N 298.332 4.803 30 3 CJEF CCCCCC#CCC=CCCCCCC(=O)O 2356603235 CTJLNNVNAYXTIY-UHFFFAOYSA-N 250.382 4.552 30 1 CJEF Cc1cc(Cl)cc2c(C#N)c(C3CC(F)(F)C3)[nH]c12 587623916 AIFJPOOUUBYOSO-UHFFFAOYSA-N 280.705 4.514 30 1 CJEF CCCCCCCCCCCCCC(=O)[C@@H]1CCC(=O)O1 85761367 AZYWJWTUDZBNAU-KRWDZBQOSA-N 296.451 4.962 30 1 CJEF CCCCCCCCCCCCC[C@]1(C(=O)OC)CO1 36338593 IODLFSHVPWTUNT-QGZVFWFLSA-N 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290.366 4.926 30 1 CJEF C=CCCCCC=CC#CCCCCCCC(=O)OC 2356414530 YDFIZHXVIYIJCO-UHFFFAOYSA-N 276.420 4.806 30 1 CJEF CCCCCCC=CCC=C[C@H](O)COC(=O)CCCC 2356562637 ZCHJDPZFFPJKEN-KRWDZBQOSA-N 296.451 4.554 30 1 CJEF C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)C3 104371246 KHSBNJXREDZLMJ-GKKGLQGYSA-N 286.459 4.844 30 1 CJEF in-man C=C1C=C2[C@H](CCO)C[C@H]3CCC[C@@]2([C@@H]3C)[C@@H]2[C@@H]1C2(C)C 2356353611 AJSLTFVXRVYNAX-IYDKVHBKSA-N 286.459 4.580 30 1 CJEF CCCCCCCC[C@@H](CCC1CCCC1)C(N)=O 1911571592 XQKDCFUOQBNWAR-INIZCTEOSA-N 267.457 4.809 30 1 CJEF Cc1cccc(C)c1Oc1ccc(C#N)c(C(F)(F)F)c1 37306462 WGPKLDKIJUOVQB-UHFFFAOYSA-N 291.272 4.986 30 1 CJEF O=C1/C(=C\N=N\c2ccc(Cl)cc2)Nc2ccccc21 49070154 BRZFNQBSHOWFKQ-DJGRXSLVSA-N 283.718 4.574 30 1 CJEF CCCCCCCC(=O)CCCCc1ccc(O)c(O)c1 85611327 XWKFUHRLLPQKDR-UHFFFAOYSA-N 292.419 4.740 30 1 CJEF CCCCCCCC/C=C\[C@H](O)CC[C@@H]1CCCC(=O)O1 238747858 NKPIBBODUUDLIE-FAGFETBGSA-N 296.451 4.530 30 1 CJEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 257463475 KHSBNJXREDZLMJ-OSHATUJSSA-N 286.459 4.844 30 1 CJEF endogenous,in-man CCCCCCC[C@@H](C)SCC(=O)C(F)(F)F 103188509 BYIMEUIBDXVRMQ-SNVBAGLBSA-N 270.360 4.600 30 1 CJEF C=CC(=O)Oc1ccc(CCCCCCCC)cc1 14969001 WSXAWOHRADJXCB-UHFFFAOYSA-N 260.377 4.681 30 1 CJEF CCC/N=C1\C[C@@H](c2ccccc2)CC(O)=C1C(=O)CCC 104697787 DIHAQIPXILYYHC-OQCHKFKFSA-N 299.414 4.596 30 1 CJEF CCCCCCCCCCCCCC[C@@H](O)C=O 59789426 BKBDVQVDRVGXKT-MRXNPFEDSA-N 256.430 4.637 30 1 CJEF in-vitro,metabolite CCCCCCCc1cnc2cccc3c2c1CC3 587213008 FNQWROMOVNIEQI-UHFFFAOYSA-N 253.389 4.846 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)C)cc1 587906806 SXZAQRGTGJOIEO-UHFFFAOYSA-N 299.801 4.569 30 1 CJEF CCc1c(C)ccc2c1CC[C@@H]1[C@@](C)(C=O)CCC[C@]21C 14927661 ICVPEPSOXXKVKV-VAMGGRTRSA-N 284.443 4.767 30 1 CJEF CCCCCC/C=C\CCC[C@H](CCCC(=O)O)CNC 85506151 AIRWKIPVSKEKOA-XZVRFQMRSA-N 297.483 4.774 30 1 CJEF biogenic,in-vitro CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@H](C)[C@@]2(C)CCc1ccoc1 2356773245 UKRPGEVIVQJTEM-JEDBISTDSA-N 286.415 4.800 30 1 CJEF C=CCC1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2 102822389 XRXFGIGEIUHDLQ-STQMWFEESA-N 294.373 4.508 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)s1 587920827 NPBSFCRZRUUMGI-UHFFFAOYSA-N 297.206 4.658 30 1 CJEF Cc1ccc(C(=O)C=Cc2ccc(-c3ccccc3)o2)o1 2356311814 IGXYETVRZSUPOT-UHFFFAOYSA-N 278.307 4.744 30 1 CJEF CC(C)=CCC/C(C)=C/C[C@@]1(C)SC(=O)C(C)=C1O 102087731 CVXDAYSROKRMTB-ONOODXEBSA-N 280.433 4.933 30 1 CJEF CCCCC[C@@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O 34961842 DYAIBFMALFTKBR-HOTGVXAUSA-N 294.435 4.753 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2ccsc12 587920587 JXQHKUVBOPWHKY-UHFFFAOYSA-N 298.794 4.963 30 1 CJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]24C[C@H]4CC[C@@]3(C)CO)C1 2356650862 UCEUIXXYXCUUSN-YRYYUTHUSA-N 286.459 4.724 30 1 CJEF C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(=C2CC1)CCCC3(C)C 2356723501 KZKITUJEMKMAJV-VQIMIIECSA-N 270.416 4.995 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(C)cc1C 587900410 LUEGTXCUUNVGAQ-UHFFFAOYSA-N 284.786 4.674 30 1 CJEF N#Cc1c(-c2ccc(Cl)cc2F)[nH]c2cccc(F)c12 587634794 RGVSAAVTMXFCSU-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CC#CCCCCCCCc1nc2cncc(Cl)c2[nH]1 587956442 CAYQKMWIDIQAOM-UHFFFAOYSA-N 289.810 4.518 30 1 CJEF C=C[C@H](C)CC(C)=CC=C[C@H](C)NC(=O)c1ccccc1 2356798445 PHKGGCKREJMKRN-RDJZCZTQSA-N 283.415 4.520 30 1 CJEF CN(C/C=C/C#CC(C)(C)C)Cc1csc2ccccc12 27768713 RFTLCCYKDKMWDV-WEVVVXLNSA-N 297.467 4.939 30 1 CJEF CCCCCC/C=C/C/C=C\[C@H](O)COC(=O)CCCC 238786267 ZCHJDPZFFPJKEN-MGSIGCLMSA-N 296.451 4.554 30 1 CJEF C=C1C[C@H](CCCCCCCCCCC)OC1=O 42764606 VXLNYJVXBVMMBT-HNNXBMFYSA-N 252.398 4.779 30 1 CJEF CCCCCCCCCN1Sc2ccccc2[S@]1=O 43411766 IZIOOWJTKVVYCW-IBGZPJMESA-N 297.489 4.783 30 1 CJEF CCCCCC/C=C\CCCC[C@H](CCN)CCC(=O)O 85506033 PXAAOMUPAZBKPQ-QWPQOLDESA-N 297.483 4.903 30 1 CJEF biogenic,in-vitro C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CCC(C)=O 210131612 XIQQUONIYVMCKG-RGVSSCMVSA-N 288.431 4.644 30 1 CJEF CCCCCC=CCC=CCC[C@@H]1O[C@@H]1CCCC(=O)O 2356864030 VKJKVBSGNYKEGH-DLBZAZTESA-N 294.435 4.872 30 1 CJEF CCCCCCCC#CCCCC[C@@H]1CCC(=O)O1 42833835 HYERTIOARHXUQU-MRXNPFEDSA-N 264.409 4.616 30 1 CJEF C=CCC[C@H]1O[C@@H](C)[C@H](C)C(Cl)=C1[Si](C)(C)C 195213228 LQGPCFOUTJTYEX-SDDRHHMPSA-N 272.892 4.746 30 1 CJEF CCCCCCCCCCC(=O)CCCCC(=O)OC 196253115 DLXRILQPIMWMCY-UHFFFAOYSA-N 284.440 4.820 30 1 CJEF CCCCCCCCCCCCN1C(=O)C(C)=C(C)C1=O 103280008 KJWXQRQQRBWLDH-UHFFFAOYSA-N 293.451 4.613 30 1 CJEF C=C1CC/C=C(\C)C/C=C/C(C)(C)C[C@@H]1OC(C)=O 85508473 OHQVPALDBPHRKN-FOHWAGKESA-N 262.393 4.577 30 1 CJEF biogenic,in-vitro c1ccc([C@H](/N=C2\CCCCCCN2)c2cccs2)cc1 169328164 HIWRQUNRPVGKHD-SFHVURJKSA-N 298.455 4.790 30 1 CJEF C[C@H]1CCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1 169343920 VGYQIDKCBCEMFZ-LNLNWCRDSA-N 289.379 4.537 30 1 CJEF CCCCCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12 587278951 BWCJPNARHSIRFR-UHFFFAOYSA-N 289.331 4.884 30 1 CJEF CC(=O)/C=C(\O)[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C 140545840 IYOMABBTSBKXGO-ZFKKFQQRSA-N 276.420 4.816 30 1 CJEF C=CCCCCCCC=CCCCCOC(C)=O 2356411528 RMWVUQAYJGSLDG-UHFFFAOYSA-N 252.398 4.803 30 1 CJEF Cc1c(-c2ccc(C#N)cc2)[nH]c2ccc(F)c(Cl)c12 587630995 UBBGFYDHVXABCX-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF C=C(Cc1ccc(OC)cc1)c1cc(/C=C/C)ccc1OC 15273854 QQNBBZAVHKOVPU-AATRIKPKSA-N 294.394 4.993 30 1 CJEF CCCC(CCC)C(=O)c1coc2cc(C#N)ccc12 587278823 MCOFODRHUPFXFT-UHFFFAOYSA-N 269.344 4.704 30 1 CJEF CCCCCCCCc1c(C)[nH]c(C)c(Cl)c1=O 42833970 ZBJONVQWQBFMGX-UHFFFAOYSA-N 269.816 4.548 30 1 CJEF CCCCCCCCNc1ncc(-c2ccc(F)cc2)[nH]1 72111473 IHZNSGJGAJIKAH-UHFFFAOYSA-N 289.398 4.988 30 1 CJEF CCCCCCCCCCCC(=O)C[C@@H](C)C(=O)O 86051858 GVHVXECTVZRTNB-CQSZACIVSA-N 270.413 4.587 30 1 CJEF C=CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1 587212472 AGMJTTCYGPPULE-UHFFFAOYSA-N 287.362 4.565 30 1 CJEF Nc1ccccc1N=Cc1ccc(-c2cccc(Cl)c2)o1 263592002 LDOJKHMAROWIRC-UHFFFAOYSA-N 296.757 4.933 30 3 CJEF CCCCCCCCCn1cc(CCc2ccccc2)nn1 72126263 YXOARYJZUVFTGP-UHFFFAOYSA-N 299.462 4.814 30 1 CJEF C#Cc1cccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1 586880480 NFPCGTCENCHHBB-UHFFFAOYSA-N 274.367 4.509 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C)cc2c1 587908042 ZQRYSKVXXMETRO-UHFFFAOYSA-N 296.753 4.803 30 1 CJEF COc1ccc(Cl)cc1C#CC=C1CCCCC1 587899294 AKZTTXIRCOFINI-UHFFFAOYSA-N 260.764 4.591 30 1 CJEF CCCCCCCCCCC[C@@H](C=CC(=O)O)CCCO 2356358707 VHPQTAYDLZWTOV-QGZVFWFLSA-N 298.467 4.937 30 1 CJEF CC(C)=CCC[C@@]1(C)O[C@H]1C=CC(C)=CC(=O)c1ccc[nH]1 2356408604 KQQPOPKROBUPQD-RBUKOAKNSA-N 299.414 4.604 30 1 CJEF CCCCCCCCCCC=CCC[C@@H](OC)C(=O)O 2356518967 IZQFBIOUXQEERU-MRXNPFEDSA-N 284.440 4.953 30 1 CJEF C=C=CCC[C@@H]1C(=O)OC[C@@H]2C(=C)CCC=C(C)CC[C@H]21 2356608687 SPNRZPGMBDYJAQ-OKZBNKHCSA-N 286.415 4.590 30 1 CJEF CCCC=CC#CC=CC=CCCC=CC(=O)N1C=CCC1 2356654719 IDYRINHETITPHK-UHFFFAOYSA-N 295.426 4.541 30 1 CJEF CCSc1scc(-c2ccc(F)cc2)c1C#N 28368989 LZPOERZZPAHYSY-UHFFFAOYSA-N 263.362 4.538 30 1 CJEF CC(C)c1ccc(/N=C2\SCC[C@@H]3CCCCN23)cc1 103946429 RWAHVCNLTWHRHA-QCPHZMBFSA-N 288.460 4.789 30 1 CJEF C=C1[C@H]2CC[C@@H]3[C@](CC[C@H]4C(C)(C)CCC[C@]43C)(C2)[C@@H]1O 238765213 TTZNRSPWNBMTAF-YDWUEFBCSA-N 288.475 4.946 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C)c1 587902596 ZWHWOHABCBDFBA-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF O=C1/C(=C/c2ccc3[nH]ccc3c2)CCc2ccc(F)cc21 1772582872 QSYQFAMXWKVRJE-XNTDXEJSSA-N 291.325 4.520 30 1 CJEF CCCCCCCCC(=O)/C=C/C#CCCCCC(=O)O 85886013 FHISTCNLGBJMKN-NTCAYCPXSA-N 292.419 4.511 30 1 CJEF CN(C/C=C/C#CC(C)(C)C)Cc1cccc2sccc12 27764536 ANIVVGKLUURXLJ-FNORWQNLSA-N 297.467 4.939 30 1 CJEF Cc1ccsc1/C=C/C(=O)/C=C/c1sccc1C 40379068 ZLAIKOZCOMUVFE-GGWOSOGESA-N 274.410 4.722 30 1 CJEF CCCCCC=CC(=O)CCCCCCCC(=O)O 2356482850 UNUKMHHAQBXDMO-UHFFFAOYSA-N 268.397 4.507 30 1 CJEF CCCCCCCCC(=O)C=CC#CCCCCC(=O)O 2356484715 FHISTCNLGBJMKN-UHFFFAOYSA-N 292.419 4.511 30 1 CJEF C=CCNC1(c2cc3ccccc3s2)CCCCC1 13732126 PXKQSVFWOVRXDG-UHFFFAOYSA-N 271.429 4.836 30 1 CJEF CCCCCCC=CCCCCCC[C@@H](C(=O)O)[C@@H](C)O 2356438327 BFUMPEXKDURSCP-IAGOWNOFSA-N 298.467 4.935 30 1 CJEF C=C(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 13301998 NGBRPGLXCQJIPU-MISYRCLQSA-N 298.426 4.815 30 1 CJEF biogenic,in-vitro CC[C@@H](C)C#C/C=C/CN(C)Cc1cccc2ccccc12 29335003 VHCRHWGDANUSED-QKYXPGDISA-N 291.438 4.877 30 1 CJEF COc1ccc(Cl)cc1C#CCc1cc(C)sc1C 587919210 VCEWTBQVPMJIFX-UHFFFAOYSA-N 290.815 4.621 30 1 CJEF Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)O[C@H](C)N2 13439636 OHOHBQPNCZKEQK-LLVKDONJSA-N 298.411 4.618 30 1 CJEF Cc1ccc(/C=N/c2cc(C)c(O)cc2C(C)C)cc1 95593508 SPLXVVJKUAKFPM-YBFXNURJSA-N 267.372 4.883 30 1 CJEF CC(=N[C@H](C)c1ccccc1)C1=C(O)C[C@H]2[C@H]1C2(C)C 2356870732 XUELJVOSMIZVEF-HYSWKAIVSA-N 269.388 4.697 30 1 CJEF CC(C)=NOCCCOc1ccc(Oc2ccccc2)cc1 34319565 JUDVPZDNMMGQDM-UHFFFAOYSA-N 299.370 4.660 30 1 CJEF CC/C=C/CC(=O)/C=C/C=C\CCCCCCCC(=O)O 199596187 BNMYUQILBYIYOG-VBZGRZMISA-N 292.419 4.840 30 1 CJEF in-vitro Cc1ccoc1-c1[nH]c2c(C)cc(Cl)cc2c1C#N 587624649 OKWBJXCTKARCHB-UHFFFAOYSA-N 270.719 4.570 30 1 CJEF COc1ccc2cc([C@@H](C#N)C3CCCC3)ccc2c1 206036220 RTAXYJKOGCMOBJ-SFHVURJKSA-N 265.356 4.646 30 3 CJEF O=C1C(c2ccccc2)=C(c2ccccc2)c2ccc(O)cc21 28761712 PSIWCAPXPBELTO-UHFFFAOYSA-N 298.341 4.548 30 1 CJEF C[C@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@@H]2C[C@@H]1C2(C)C 107609823 UEBBGXDEQGNQRK-FMNNUGRCSA-N 274.791 4.605 30 1 CJEF C=CCc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12 586884459 QEMYDIHOFZLUKM-ZFCANOHDSA-N 292.426 4.759 30 1 CJEF CC[C@H](C)c1ccc2[nH]c([C@@H]3C[C@H]3C)c(C#N)c2c1 587642021 IVCIUULYXPBGCN-DMDPSCGWSA-N 252.361 4.676 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)cc1 587899005 WVPPXUXBMCLSDH-UHFFFAOYSA-N 291.177 4.596 30 1 CJEF CC(C)OP(=O)(OC(C)C)[C@H](S)c1ccccc1 53276592 NOPVXMUUBWYONO-CYBMUJFWSA-N 288.349 4.658 30 1 CJEF in-vivo CCCc1ccc(Oc2ccc(C#N)cc2Cl)c(O)c1 58649988 KUCPXASBGVCWFQ-UHFFFAOYSA-N 287.746 4.662 30 1 CJEF in-vitro C=CCc1cc(OC)cc2c1C[C@@H](c1ccc(O)cc1)[C@@H]2C 95910561 YMEASLBAXFADQG-SCLBCKFNSA-N 294.394 4.573 30 1 CJEF biogenic,in-vitro C[C@@H](C#N)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12 587635099 ZYJVLDKQBKDIEK-JTQLQIEISA-N 282.293 4.740 30 1 CJEF CCCC/C=C/c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587964849 DDFUSRLFNYUORD-AATRIKPKSA-N 293.292 4.657 30 1 CJEF C=CCCCCCCCCC=CC1=C[C@H](C)OC1=O 2356508728 OOSLHKAKZTXLFK-HNNXBMFYSA-N 262.393 4.721 30 1 CJEF C=C1CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]12C 169368173 QXAQEOWEEQDFBE-MANSERQUSA-N 266.384 4.885 30 1 CJEF Cc1ccc(-c2[nH]c3cc(F)ccc3c2CCC#N)cc1 587635980 VRRKTQLFCUYGQC-UHFFFAOYSA-N 278.330 4.739 30 1 CJEF CCCO[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@@]21C 2356414023 DIXBPQTYGOPNAA-RZAIGCCYSA-N 288.387 4.615 30 1 CJEF C=C(C)[C@@H](O)CCC(C)=CCCC(C)=CCCC(C)=O 2356516080 KUTNIFBDXANLKK-SFHVURJKSA-N 278.436 4.746 30 1 CJEF CCCCCCCC/C=C/C=C\CCOC(C)=O 59725236 XXIIMWWMOJXDLK-MRBUWEIXSA-N 252.398 4.803 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1 2356838250 LRKXDIHJVKQTHF-BRWVUGGUSA-N 279.468 4.617 30 1 CJEF N#Cc1c(N)c(-c2ccc(Cl)cc2)c(F)c2ccccc12 1649552 CDBULKDEAOUJKR-UHFFFAOYSA-N 296.732 4.753 30 1 CJEF C[C@@H]1C=C(CCCCCCCCCCCCC=O)C(=O)O1 13463079 CWCAGZXBGYHWNE-MRXNPFEDSA-N 294.435 4.738 30 1 CJEF endogenous,in-man C[C@H]1CC/C(=N/Nc2nc(-c3ccc(F)cc3)cs2)C1 169338754 QVGAOOGWNRTQLQ-ZPEMJIOOSA-N 289.379 4.537 30 1 CJEF CCN1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 49947031 IJFYAQRMEIIZCH-VLGSPTGOSA-N 290.476 4.892 30 1 CJEF CCC(=O)c1ccccc1N=C(C)c1onc2ccccc12 2356855464 RDVJRZXJUFODIH-UHFFFAOYSA-N 292.338 4.561 30 1 CJEF C=C1OC(=O)/C(=C/CCCCCCCCCCCC)[C@H]1O 215959264 WCKRVXUPNAUYPH-ZQHZRZASSA-N 294.435 4.655 30 1 CJEF C=C(CCC=C(C)C)[C@]1(OC(C)=O)CC=C(C)CC1 2356804594 ZGRWWONUURVEQB-KRWDZBQOSA-N 262.393 4.721 30 1 CJEF C#CCC1(c2nc3ccc(Cl)c(C)c3[nH]2)CCCCC1 586877844 RVMWAIZPZPBBBF-UHFFFAOYSA-N 286.806 4.750 30 1 CJEF C=CCC(C)(C)c1nc2cccc(C(C)(C)C)c2[nH]1 587954475 WKAMOCYVSHECBD-UHFFFAOYSA-N 256.393 4.714 30 1 CJEF C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21 27760472 NMYXMSUJNCQYIG-JKSUJKDBSA-N 296.410 4.569 30 1 CJEF COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)cc1 587623909 AFHWAYRPYOYUFW-UHFFFAOYSA-N 296.757 4.677 30 1 CJEF CCC=CCC=CC[C@H]1O[C@H]1CCCCCCCC(=O)O 2356413003 JTEGNNHWOIJBJZ-SJORKVTESA-N 294.435 4.872 30 1 CJEF CCCC=CC#CC=CC=CCCC=CC(=O)NCC(C)C 2356512614 ZLPAVRIIKHDYLZ-UHFFFAOYSA-N 299.458 4.567 30 1 CJEF N#CCCCc1cc2cccc3[nH]c4ccccc4c(n1)c23 29341223 LOCHVBCNEYIFIJ-UHFFFAOYSA-N 285.350 4.716 30 1 CJEF CCCCCCCCCN[C@H]1CCc2cc(O)ccc2C1 42965437 KFOXEIBFLJUNFB-SFHVURJKSA-N 289.463 4.590 30 1 CJEF CC(C)c1c(O)ccc2c1CC[C@H]1C(C)(C)C(=O)C=C[C@]21C 169551023 FJOFVCSAFYIQEB-OXJNMPFZSA-N 298.426 4.501 30 1 CJEF CC1=CC(=O)C[C@@H]2[C@@H]1CC[C@@H](C)[C@@]2(C)CCc1ccoc1 2356773247 UKRPGEVIVQJTEM-UTRMSSBJSA-N 286.415 4.800 30 1 CJEF C[C@@H]1CC/C(=N\Nc2nc(-c3ccc(F)cc3)cs2)C1 169343931 QVGAOOGWNRTQLQ-BPLQLKKBSA-N 289.379 4.537 30 1 CJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O 238742666 RXZQOMQVGFBYBB-VFPCOIFRSA-N 288.475 4.946 30 1 CJEF CCCCCCCC/C=C\CCCCCC[C@@H](N)CN 49872129 HYJVMWRUNBSFSN-HJCTWCACSA-N 282.516 4.920 30 1 CJEF C[C@H]1CC[P@+](Cc2ccccc2)(c2ccccc2)C1 73352125 YWSAXUFVUUICHR-LPHOPBHVSA-N 269.348 4.570 30 1 CJEF N#CCCCCC/C=C\CCCCCc1ccc(C=O)[nH]1 140170717 QKRXSKVATGTBHL-UPHRSURJSA-N 286.419 4.960 30 1 CJEF CCCCCCC[C@H](C)CCC[C@@H](C)C(=O)OC 141670246 PYTPTMNXDVWAGJ-LSDHHAIUSA-N 256.430 4.962 30 1 CJEF CCCCCCCC[C@H]1CN(c2ccccc2)C(=O)O1 49784398 DRQVAMDRLMKALN-INIZCTEOSA-N 275.392 4.762 30 1 CJEF CCCCCCCSc1nc2ccc(OC)cc2[nH]1 84586965 BLUDPRGGEJCLGM-UHFFFAOYSA-N 278.421 4.634 30 1 CJEF C=C1CC[C@@H]2CCC=C(C(=O)C/C(C)=C/C(=O)C1)C2(C)C 13385154 DQJLMRMMTISQAJ-GOFCXVBSSA-N 286.415 4.564 30 1 CJEF CCCCCCCCCCCCCCCNC(=O)CCO 44202137 SSLJHCZVZIBYMD-UHFFFAOYSA-N 299.499 4.576 30 1 CJEF C=C[C@H](/C=C/c1ccc(OC)cc1)c1cccc(OC)c1 84653229 KPXCCISJUBCEPB-YCABEKBOSA-N 280.367 4.687 30 1 CJEF CC(=N[C@H](C)c1ccccc1)C1=C(O)C[C@@H]2[C@@H]1C2(C)C 2356870735 XUELJVOSMIZVEF-ZLENFMNRSA-N 269.388 4.697 30 1 CJEF CCCCCCCC(=O)c1coc2cc(C#N)ccc12 587279462 VECVDWWNNPWQEI-UHFFFAOYSA-N 269.344 4.848 30 1 CJEF CCCCCC=CCC=CCC=CC[C@@]1(O)C=CC(=O)C1 2356419919 IXJAHNXEZHXBHA-LJQANCHMSA-N 288.431 4.666 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 14615096 YTFRXRQSUHJCSH-BPCAWRKVSA-N 274.448 4.700 30 1 CJEF biogenic CCCCCCCCCN[C@@H]1CCc2cc(O)ccc2C1 42965435 KFOXEIBFLJUNFB-GOSISDBHSA-N 289.463 4.590 30 1 CJEF CC1=CCC[C@]2(C)C(=O)C=C[C@@H](C)[C@@H]2Cc2c(C)coc2C1 2356756498 JWWIAUVNKFJYQZ-LIVBEALHSA-N 298.426 4.811 30 1 CJEF C=C/C(C)=C/C[C@H]1C(=C)C=C[C@H]2[C@@H](C(=O)O)CCC[C@@]21C 238768131 AUBKCHDKNYQICB-XHMORQPXSA-N 286.415 4.758 30 1 CJEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@@H]1C3 6499752 TUJQVRFWMWRMIO-IGOIZDSHSA-N 288.475 4.948 30 1 CJEF in-vitro CCCCCCCC1=CC(=O)c2ccccc2[N+]1=O 140748552 RXCOSRIWLLRTRK-UHFFFAOYSA-N 258.341 4.538 30 1 CJEF Fc1cccc(F)c1C#Cc1cnc(Cl)c2ccccc12 1857770066 UOVQBSKTPBVSDW-UHFFFAOYSA-N 299.707 4.566 30 1 CJEF C#C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253646519 PEDOANPCVNSBNY-WPGPQETBSA-N 298.470 4.560 30 1 CJEF O=C(/C=C/c1ccc(F)cc1)c1ccc2ccccc2c1O 1857593267 SKTFCCWJZDARNG-KPKJPENVSA-N 292.309 4.581 30 1 CJEF C=CCc1cc2c(cc1C)O[C@@H](c1ccc(OC)cc1)[C@H]2C 2356422430 CGHSXCDHWMADRC-VBKZILBWSA-N 294.394 4.969 30 1 CJEF C=C[C@@H](/C=C/c1ccc(OC)cc1)c1ccc(OC)cc1 84654056 JFPWOMOGZNTYSH-WHWKNOJMSA-N 280.367 4.687 30 1 CJEF CCCCC[C@@H]1O[C@H]1CC#CCCCCCCCC(=O)O 28537565 YTGGYZJMQYKCSN-IRXDYDNUSA-N 294.435 4.543 30 1 CJEF CCCCC/C=C\C/C=C\C=C\[C@H](O)CCC/C=N/O 26640642 OBTXUFBFGWXGBE-QJALATRGSA-N 279.424 4.617 30 1 CJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]2[C@@H](O)C[C@@H]1C3 95912100 QUOPGEPPAKIRQA-ZHRPLEGYSA-N 288.475 4.946 30 1 CJEF biogenic,in-vitro C[C@@H]1CCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1 169343918 VGYQIDKCBCEMFZ-BPLQLKKBSA-N 289.379 4.537 30 1 CJEF C=CCC(C)(C)c1nc2cc(Cl)c(Cl)cc2[nH]1 587954252 LFCRNAJODZLYAZ-UHFFFAOYSA-N 269.175 4.723 30 1 CJEF N#Cc1c(-c2cnc3ccccc3c2)sc2ccccc12 45393207 KGONVNCNUPXTQQ-UHFFFAOYSA-N 286.359 4.988 30 1 CJEF Fc1ccccc1/N=C/c1ccc(Cl)cc1Cl 100409845 FZTFNMXEDDCICV-CAOOACKPSA-N 268.118 4.883 30 1 CJEF C=CCc1cc(/N=N/c2ccc(O)cc2)cc(C)c1O 103247905 AGDYMKFCBNXXRF-ISLYRVAYSA-N 268.316 4.550 30 1 CJEF O=C(/C=C\c1ccccc1)c1coc2ccc(Cl)cc12 587276778 VRIWUVGIRFMKGZ-VURMDHGXSA-N 282.726 4.982 30 1 CJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]24C[C@@H]4CC[C@@]3(C)CO)C1 2356650860 UCEUIXXYXCUUSN-SFUSBHMVSA-N 286.459 4.724 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc(N=[N+]=[N-])cc1 587898236 GYZNQTDLNSYLLZ-UHFFFAOYSA-N 297.745 4.885 30 1 CJEF COc1ccc2cc([C@H](C#N)C3CCCC3)ccc2c1 206036199 RTAXYJKOGCMOBJ-GOSISDBHSA-N 265.356 4.646 30 3 CJEF CCCCCCCCCCCC[n+]1ccccc1/C=N/O 95891152 QKIBXKILCJGHTJ-UHFFFAOYSA-O 291.459 4.703 30 1 CJEF Cc1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c(C)o1 587631255 YVPZAJYIMAMRIU-UHFFFAOYSA-N 288.709 4.709 30 1 CJEF C=CCCCC/C=C\C#CCCCCCCC(=O)OC 15269426 YDFIZHXVIYIJCO-HJWRWDBZSA-N 276.420 4.806 30 1 CJEF CCCCCCCCCN[C@H]1CCc2cccc(O)c2C1 42963104 AWGDYHCKPAXYTR-KRWDZBQOSA-N 289.463 4.590 30 1 CJEF C[C@@]12CCC[C@H]1[C@@H]1/C(=N\O)C=C3C=CCC[C@]3(C)[C@H]1CC2 118921519 UHHZDJIGTMUITI-SIHVDJSSSA-N 285.431 4.946 30 1 CJEF C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccco1 169329359 QTDCCBOTVBEILQ-WOJGMQOQSA-N 297.383 4.548 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3cccnc3)c(C#N)c2c1 587643153 BNSMUCAAMDRBEZ-GFCCVEGCSA-N 275.355 4.615 30 1 CJEF CCCCC/C=C\C/C=C\C=C\[C@@H](O)CCC/C=N/O 26640636 OBTXUFBFGWXGBE-IZUOIPHYSA-N 279.424 4.617 30 1 CJEF CCCCCCCC(=O)CCCC/C=C\CCC(=O)O 204879774 DMMCCRYDXNLUHL-TWGQIWQCSA-N 282.424 4.897 30 1 CJEF Cc1cccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c1 587631066 WKXVAGNJKVIZDG-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF CCCCCCCCC[C@H]1C[C@H](O)c2ccc(O)cc2O1 299835746 MOSKLZWFKWUGSO-RDJZCZTQSA-N 292.419 4.717 30 1 CJEF CCC(CC)c1[nH]c2c(C)cc(Cl)cc2c1C#N 587624751 QOFOEFZBZUSZBM-UHFFFAOYSA-N 260.768 4.905 30 1 CJEF CCCCCC=CCC=CC=CC#CCCCC(=O)OC 2356312543 FQPPKKPMKPMFJG-UHFFFAOYSA-N 288.431 4.972 30 1 CJEF C=CCCC[C@@H]1C(=O)OC[C@H]2C(=C)CCC=C(C)CC[C@@H]12 2356705383 KVFDRBBZULOEMU-BZSNNMDCSA-N 288.431 4.825 30 1 CJEF CCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O 85659643 MYNSYTXSSRGRRO-PFONDFGASA-N 298.423 4.783 30 1 CJEF Fc1cccc(/N=C/c2ccc(Cl)cc2Cl)c1 103207437 WRGAMGRIAJTGIE-CAOOACKPSA-N 268.118 4.883 30 1 CJEF C=CCc1cc2c(cc1C)O[C@H](c1ccc(OC)cc1)[C@H]2C 238785358 CGHSXCDHWMADRC-XOBRGWDASA-N 294.394 4.969 30 1 CJEF C/C=C/C=C\C#C/C=C\C=C/CCCCCCC=O 221228464 HKVHDZLLVOEUHB-GEXZYJCXSA-N 256.389 4.774 30 1 CJEF CCCCC/C=C/C(=O)CCCCCCCC(=O)O 138738730 UNUKMHHAQBXDMO-FMIVXFBMSA-N 268.397 4.507 30 1 CJEF CC(C)[C@H](C)SC1=C(O)C[C@H](c2ccccc2)CC1=O 299829991 ULXXZQMDFJZLRJ-JSGCOSHPSA-N 290.428 4.680 30 1 CJEF CCCCCC#CCCC#CCCCCCCC(=O)O 33822208 MEJYPUUEPZCBCO-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C[C@H](c1cccc2ccccc12)/[N+]([O-])=C/c1ccccc1 1630046 XDUGYHKSUWLKMI-KWPCUBQOSA-N 275.351 4.530 30 1 CJEF CCCCCCCC/C=C/C(=O)Nc1ccc(OC)cc1 36294784 ZYKABORTQCIYBC-ZHACJKMWSA-N 289.419 4.941 30 1 CJEF in-vivo C=C1C=C2[C@@H](CCO)C[C@@H]3CCC[C@]2([C@H]3C)[C@H]2[C@@H]1C2(C)C 85545294 AJSLTFVXRVYNAX-JEKHKIEZSA-N 286.459 4.580 30 1 CJEF biogenic,in-vitro C[C@]12C[C@]34CC[C@H]5[C@](C)(C=O)CCC[C@]5(C)[C@H]3C[C@H]1[C@H]2C4 100781208 KHSBNJXREDZLMJ-NHQGGFKJSA-N 286.459 4.844 30 1 CJEF endogenous,in-man C=CC[C@H](Nc1ccc(F)cc1F)c1ccc(F)cc1F 103207097 NJTNFMWVKNWTDY-HNNXBMFYSA-N 295.279 4.972 30 1 CJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H]1c1c(O)cc(CCC)cc1O2 153935310 SBPMGFIOIRMBJJ-YZVOILCLSA-N 286.415 4.956 30 1 CJEF C=CCc1cccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c12 587133482 XYCQLXYDDCTRLW-UHFFFAOYSA-N 284.309 4.545 30 1 CJEF O=C1CCCC/C1=C\c1ccc(OC2CCCC2)cc1 1857542346 NLAMRUDKZIERDE-FYWRMAATSA-N 270.372 4.535 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@H](CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 2356739070 ZFBVOUPLTLXCKQ-MUTRFQPFSA-N 288.431 4.650 30 1 CJEF C=C[C@]1(C)CC[C@@H](C(=C)CNC(C)C)C[C@H]1C(=C)C 40980806 YSXIQUUQNXWDPW-FGTMMUONSA-N 261.453 4.725 30 1 CJEF CCCCCCCc1c(O)cc(CCCCCC)oc1=O 1772605111 XTHTWHFEWGTQDM-UHFFFAOYSA-N 294.435 4.981 30 1 CJEF Cc1ccc(C(=NNc2ccccc2)c2ccccc2)cc1 2356317094 PWJLTCQVDYGOIK-UHFFFAOYSA-N 286.378 4.860 30 1 CJEF C=C1CCC=C(C)CC[C@@H]2[C@H]1C[C@]2(C)C(=O)CCC(C)=O 2356543974 XIQQUONIYVMCKG-SCTDSRPQSA-N 288.431 4.644 30 1 CJEF Cc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1 36388261 MKDALIAXXUBZFS-QGZVFWFLSA-N 280.342 4.664 30 3 CJEF C=CCCCCC/C=C/C=C/CCCOC(C)=O 238777709 JOLLUOGLMYSUGU-HULFFUFUSA-N 250.382 4.579 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2occ(C)c2c1 587907740 TTZVLZGWKRAYPG-UHFFFAOYSA-N 296.753 4.803 30 1 CJEF CC(=O)C(C)=CC=CC=CC=CC(C)=CC1=C(C)C(=O)CC1 2356667683 ZEVUZQQQWZRCFG-UHFFFAOYSA-N 296.410 4.816 30 1 CJEF CCCCCC#CCCCCC#CCCCCC(=O)O 33822206 NZILIUHFHRGRCI-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCC(CC)Cc1ccc(OCCO/N=C/C(C)C)cc1 103198921 ICTWOMHTHJNNKR-XMHGGMMESA-N 291.435 4.703 30 1 CJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)C=COC 2356741665 ICSZSHBHSGTAHU-YQVWRLOYSA-N 290.447 4.905 30 1 CJEF C=C1C(=O)c2ccccc2O[C@H]1c1ccc2ccccc2c1 26011822 HYUDDGBINZIXFP-HXUWFJFHSA-N 286.330 4.712 30 1 CJEF CCCCCC/C=C/C=C/C#C/C=C/C=C/COC(C)=O 49781162 MAZDUSRZUTVBOS-SPONOCFTSA-N 286.415 4.748 30 1 CJEF CCCCCCCc1nc2ccccc2c(OC(C)=O)c1C 98082137 VKLJWQINYSQODT-UHFFFAOYSA-N 299.414 4.981 30 1 CJEF CC(C)(C)c1cccc2nc(-c3ccc(C#N)c(F)c3)[nH]c12 587143705 WYFZKNARZOKLBN-UHFFFAOYSA-N 293.345 4.538 30 1 CJEF C=C1[C@]2(C)CC[C@@]1(C)Oc1cc(C)c(Br)cc12 13379495 ZGUGMAZHVHIKQT-LSDHHAIUSA-N 293.204 4.516 30 1 CJEF C=C1[C@@H](CC(N)=O)[C@H]1CCCCCCCCCCCC 42764316 NKLPYYGFIKBRDD-DLBZAZTESA-N 279.468 4.975 30 1 CJEF CCCCCCCC/C=C/C=C/C(=O)NCC(C)C 86002044 YFVXJVUOUCABDU-LDHFCIDVSA-N 265.441 4.622 30 1 CJEF C=C(CCC=C(C)C)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 137465562 ZTZWQWOJZIDUPR-SCDLFQHWSA-N 288.475 4.968 30 1 CJEF C=C1[C@@H]2CC[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1O 238752269 TTZNRSPWNBMTAF-ASZLNGMRSA-N 288.475 4.946 30 1 CJEF C=Cc1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587917046 YLCDDYRHRHMEAS-UHFFFAOYSA-N 286.733 4.531 30 1 CJEF C#C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13759930 PEDOANPCVNSBNY-UZCUGSDUSA-N 298.470 4.560 30 1 CJEF C=CCc1nc(-c2ccc(F)cc2)oc1-c1ccsc1 27079911 TWSULOWFPRHOFW-UHFFFAOYSA-N 285.343 4.938 30 1 CJEF O/N=C1/C=C(c2ccc(F)cc2)C[C@H](c2ccc(F)cc2)C1 98083851 RHRLPWWTSMVJDD-BAOKRACBSA-N 299.320 4.756 30 1 CJEF CC(C)[C@H](C)SC1=C(O)C[C@@H](c2ccccc2)CC1=O 299829989 ULXXZQMDFJZLRJ-GXTWGEPZSA-N 290.428 4.680 30 1 CJEF CC(C)=CCC/C(C)=C/c1nc2ccc(C#N)cc2[nH]1 587968598 SHEWAMPVEIBRDY-UKTHLTGXSA-N 265.360 4.584 30 1 CJEF CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)O 40864246 UXMMIMGEKFYPFK-PDBXOOCHSA-N 274.404 4.884 30 1 CJEF in-vitro C=CCCCCCC/C=C/CCCCOC(C)=O 14722267 RMWVUQAYJGSLDG-ZHACJKMWSA-N 252.398 4.803 30 1 CJEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc(C(C)(C)C)cc1 26016997 BYNCMDDATMXJLE-IBGZPJMESA-N 292.378 4.857 30 1 CJEF CCCCCCCCCC/C=C/C1=C[C@H](C)OC1=O 1857638106 JEPDUCQQDOKSJB-LHNRBYRGSA-N 264.409 4.945 30 1 CJEF CCC=CC[C@H]1OC1=CC=CCCCCCCCC(=O)O 2356340830 YZBZORUZOSCZRN-MRXNPFEDSA-N 292.419 4.997 30 1 CJEF CCCCCCC[C@H]1C=C(O)c2ccccc2N1O 2356814622 CJROTLYTCUQSAU-ZDUSSCGKSA-N 261.365 4.524 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCCC2 587907398 LIYTXLCPYNIZDU-UHFFFAOYSA-N 296.797 4.627 30 1 CJEF C=CC[C@@H](Nc1ccc(F)c(C(F)(F)F)c1)C1CC1 103167515 SOJDHBILGSIHNA-CYBMUJFWSA-N 273.273 4.611 30 1 CJEF C=C[C@@H]1C(=C)CC[C@@H]2[C@@H]1CC[C@@H]1C(C)(C)[C@H](O)CC[C@@]12C 2356639077 CTMIXNAAFVMFQA-GGPCPXQKSA-N 288.475 4.968 30 1 CJEF CCCN(CCC)[C@@H]1CCC2=C(CCC/C2=N\OCC)C1 27406770 MOKGSNQUTJKPDX-VRTBNJGNSA-N 292.467 4.534 30 1 CJEF CCC=CC=CC(=O)CC=CCCCCCCCC(=O)O 2356538614 KWTFJBXQTYIPIU-UHFFFAOYSA-N 292.419 4.840 30 1 CJEF CCCCCCC=CCC=C[C@@H](O)CCCCCC(=O)O 2356721789 ODMIQOBHTQJVEA-QGZVFWFLSA-N 296.451 4.855 30 1 CJEF C=CC[C@H](Nc1cccc(F)c1)c1cc(OC)ccc1F 103167512 KKARUJGSKLUKRZ-KRWDZBQOSA-N 289.325 4.703 30 1 CJEF C=C1C(=O)c2ccccc2O[C@@H]1c1cccc2ccccc12 26016054 VMUNPKKNFBFZGS-FQEVSTJZSA-N 286.330 4.712 30 1 CJEF CCCCCCCCOC(=O)[C@H](C)c1ccccc1 43439567 XYNPZXTUQLXUOG-OAHLLOKOSA-N 262.393 4.694 30 1 CJEF CCCCCCCCC[C@H](O)CCCCCCCO 44388095 LLWAYJNPFWQTFK-KRWDZBQOSA-N 272.473 4.821 30 1 CJEF C=C1C=C(C)CC(C)(C)[C@H]1Cc1ccc([N+](=O)[O-])c(C)c1 13755716 ARDKBOYBRBHJCL-INIZCTEOSA-N 285.387 4.994 30 1 CJEF CC(Nc1cccc2ccccc12)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356686904 XFVXJCUKDGDYGB-BEFAXECRSA-N 291.394 4.771 30 1 CJEF Cc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1 28825057 NRMTYCXFGBQQCY-UHFFFAOYSA-N 261.246 4.553 30 1 CJEF CCCCCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1 115046688 WZZZZCCJZCXJGR-XDJHFCHBSA-N 279.330 4.923 30 1 CJEF CCC=CC[C@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O 2356309182 IYEHRWJNUWAXAD-JKSUJKDBSA-N 292.419 4.529 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(C)cc1Cl 587901336 ZIJQNFZIHDXIRR-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF C=C1CC[C@H](C(C)C)CCC(C)=CC[C@@H]1OC(C)=O 2356600972 FTCTVPBWXZHKFR-SJORKVTESA-N 264.409 4.657 30 1 CJEF CC/C(=N\c1cccc2ccccc12)C1=C(O)CCCC1=O 4168922 LPGPUQTWDAPYQK-HMMYKYKNSA-N 293.366 4.887 30 1 CJEF CCCCC[C@H]1/C=C/C(=O)CCCCCCCCC(=O)O1 14500244 SSQZBGJHGPTSLK-ZWKQNVPVSA-N 294.435 4.738 30 1 CJEF endogenous,in-man C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12 587632042 BKZISWCXDYMKRM-VIFPVBQESA-N 299.736 4.649 30 1 CJEF CCCc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904829 YVSAPOYZVAWBLI-UHFFFAOYSA-N 284.786 4.701 30 1 CJEF C=C[C@@](C)(/C=C/c1ccc(O)c(N)c1)CCC=C(C)C 29061883 BKVDKBGINROADH-NCUBBLFSSA-N 271.404 4.926 30 1 CJEF CCC[C@@H](C)c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631068 WMUPKQTYDYGQSP-MRVPVSSYSA-N 264.731 4.736 30 1 CJEF Cc1cc(C)c(/N=N/C2=C(O)c3ccccc3C2=O)c(C)c1 8680954 BXDHLAICRSPITD-FMQUCBEESA-N 292.338 4.819 30 1 CJEF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\OCC(C)C 103215429 AWQOOUGJNQTWGX-CPHBOALGSA-N 263.425 4.974 30 1 CJEF CCCCCCC#CCCC#CCCCCCC(=O)O 102182341 MZLHSGZHMBVBEH-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C=CCc1cccc2nc(-c3ccc(Cl)cc3NC)[nH]c12 587066546 MOXXMNFGLFMPDE-UHFFFAOYSA-N 297.789 4.654 30 1 CJEF C=C1CC[C@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)C2(C)C 100406705 BMHPRIPRPDSKRK-ANTHHZPCSA-N 296.410 4.622 30 1 CJEF biogenic,in-vitro CC(C)(C)c1ccc2[nH]c(-c3ccc(F)cc3C#N)nc2c1 587157681 DEGXZVOXMILMJB-UHFFFAOYSA-N 293.345 4.538 30 1 CJEF CCCCCCCCCCCC[C@@H](O)C=C1C=CC(=O)O1 2356461212 YGIVJGMUJAYHJF-MRXNPFEDSA-N 294.435 4.655 30 1 CJEF CCCCCCCCC[C@@]1(C)SC(O)=C(C)C1=O 101034778 CPQXTNJMODKPEP-OAHLLOKOSA-N 270.438 4.991 30 1 CJEF CC#CCCC[C@H]1c2ccsc2CCN1Cc1ccco1 962712970 OUBNVRGVJLSDGE-KRWDZBQOSA-N 299.439 4.634 30 1 CJEF O=C1C(=Cc2ccccc2Cl)CCc2ccccc21 1857621849 KAJPIDMXCPXRTG-UHFFFAOYSA-N 268.743 4.553 30 1 CJEF CC(C)=CC(=O)/C=C(/C)CCC/C(C)=C/CC[C@@H](C)O 84904585 TZNBCSGCHOVZDX-ZDROHQCRSA-N 278.436 4.746 30 1 CJEF CCCCC[C@H]1CC(=O)c2cc(N=[N+]=[N-])ccc2O1 1772601648 OPZGVHIAJDQEMD-NSHDSACASA-N 259.309 4.543 30 1 CJEF C[C@H](C#CC(C)(C)C)CN(C)Cc1cccc2ccccc12 27657582 QTQZYJWLJNLMGH-QGZVFWFLSA-N 293.454 4.957 30 1 CJEF C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C\C)c2)c1 42921414 IDZDKMNEPBYXQX-ALCCZGGFSA-N 280.367 4.829 30 1 CJEF C=C=CC/C=C1/C(=O)OC[C@H]2C(=C)CC/C=C(\C)CC[C@H]12 143741660 ZKTXRYFCRZYTQK-UQHBHRDRSA-N 284.399 4.510 30 1 CJEF N#Cc1c(-c2cc3ccccc3o2)[nH]c2cc(F)ccc12 587635752 QYJVBRXTMXLQCM-UHFFFAOYSA-N 276.270 4.592 30 1 CJEF C=C1C=C2[C@H](CCO)C[C@H]3CCC[C@@]2([C@@H]3C)[C@@H]2[C@H]1C2(C)C 2356353613 AJSLTFVXRVYNAX-MIETZBDCSA-N 286.459 4.580 30 1 CJEF O=C(/C=C/c1ccccc1)c1nccc2c1[nH]c1ccccc12 1857755794 WDPQVKKFUKKECQ-ZHACJKMWSA-N 298.345 4.612 30 1 CJEF C=C1CCC=C(C)CC[C@@H]2[C@H]1COC(=O)[C@@H]2CCC=CC 2356639142 GKABKNNFQVJNPO-KSZLIROESA-N 288.431 4.825 30 1 CJEF C=CC(C)(C)c1nc2cccc(OCc3ccccc3)c2[nH]1 587954587 BEXGUVRMNDYRJI-UHFFFAOYSA-N 292.382 4.606 30 1 CJEF C=C1C=C(C)CC(C)(C)[C@H]1Cc1ccc([N+](=O)[O-])cc1 3833841 RUBRWONSGNOQIS-INIZCTEOSA-N 271.360 4.686 30 1 CJEF C=C[C@@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 43491366 LETXZDJNZVXSCP-ZRFDWSJLSA-N 256.295 4.948 30 1 CJEF CCCCCCCCCCc1cc(C)cc(=O)o1 103168688 FMIVAOXSTHHCGF-UHFFFAOYSA-N 250.382 4.631 30 1 CJEF CCCCCC/C=N/Nc1nc2cccc(C)c2s1 1772619051 CCRMYFHGTOCZAH-LFIBNONCSA-N 275.421 4.973 30 1 CJEF C=C1CC[C@@H]2[C@@H]1[C@@H]1[C@H]([C@H](C)CC=CC(C)(C)O)CC[C@]12C 2356401521 IFXAVIPHXWKIGJ-ARZDTASHSA-N 288.475 4.968 30 1 CJEF COc1cccc(/C=C\C(=O)/C=C/C=C/c2ccccc2)c1 33838928 MEUQJGNPLMXOPR-SJVDTFNJSA-N 290.362 4.547 30 3 CJEF CC(=O)CC/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C 34892696 NRECYSCADKAJKM-GSSAJISUSA-N 274.404 4.564 30 1 CJEF CC1(C)C[C@H](N=O)c2ccc(-c3cccc(C#N)c3)cc21 169722307 SIZLKWJHGVJXPL-KRWDZBQOSA-N 276.339 4.714 30 1 CJEF C=C1[C@H]2CCc3cc(C(C)C)ccc3[C@]2(C)CC[C@]1(C)O 238739390 CRMSCXRMKBTZGF-RLLQIKCJSA-N 284.443 4.731 30 1 CJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)C2=C[C@@H](O)[C@@H]1C3 238741225 LTJJRDVXZQTPDM-SQOWSMRPSA-N 286.459 4.866 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C 587899402 AMLGMLUJBKNSOH-UHFFFAOYSA-N 291.177 4.710 30 1 CJEF C=C[C@]1(C)C=C2C(=O)C[C@H]3C(=C2CC1)CCCC3(C)C 2356723499 KZKITUJEMKMAJV-LPHOPBHVSA-N 270.416 4.995 30 1 CJEF CCCCCC=CC[C@H]1C=CC(=O)[C@H]1CC=CCCCN 2356803276 WWUHSCMZRGPSAD-ROUUACIJSA-N 289.463 4.570 30 1 CJEF CCCc1ccc(CC#Cc2cc(Cl)ccc2OC)cc1 587898223 GVIFXLYOCDBKJA-UHFFFAOYSA-N 298.813 4.895 30 1 CJEF C[C@H]1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1 23099219 COGBCEGBFYNSQK-LBBLGXEFSA-N 285.416 4.788 30 1 CJEF C[C@H](S)CN1c2ccccc2Sc2ccccc21 53224606 AEYMEGDJFOGQLY-NSHDSACASA-N 273.426 4.608 30 1 CJEF CCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2N 101147945 IHTCXHKKPBPLRS-IBRUTMJSSA-N 263.469 4.891 30 1 CJEF CCCCCCCN1CCC(C(=O)c2ccccc2)CC1 103242430 ZPLLBOLUKODNHA-UHFFFAOYSA-N 287.447 4.552 30 1 CJEF CC(C)=CC(=O)C=C(C)CCCC(C)=CCC[C@@H](C)O 2356518530 TZNBCSGCHOVZDX-QGZVFWFLSA-N 278.436 4.746 30 1 CJEF C=Nc1ccc(/C=C/c2ccnc3ccccc23)cc1 72136616 MHIPQMKWRBMLOI-RMKNXTFCSA-N 258.324 4.737 30 1 CJEF CS/C(=N\[C@H](C)c1ccccc1)N[C@@H](C)c1ccccc1 82052014 SVDGHXQUXRJZEU-GASCZTMLSA-N 298.455 4.817 30 1 CJEF CC#CCCCCCCCc1nc2ccc(F)c(F)c2[nH]1 587957308 WGKAKIFYOYUVCS-UHFFFAOYSA-N 290.357 4.748 30 1 CJEF CCCCCCCCCCCOC(=O)CCCCCCN 49783716 MWNHCOJCVCDDCY-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF CCC/C=C\C#C/C=C/C=C\CC/C=C/C(=O)N1C=CCC1 238759912 IDYRINHETITPHK-UKAPVYIRSA-N 295.426 4.541 30 1 CJEF Cc1c(Cl)ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587187333 FXLRUUBKHCJYLX-SNVBAGLBSA-N 295.773 4.819 30 1 CJEF Cc1c(-c2ccc(C#N)cc2)[nH]c2cc(Cl)c(F)cc12 587631021 UVOMQWUNHUSQLO-UHFFFAOYSA-N 284.721 4.808 30 1 CJEF CCCCCCCCCCC=CCC[C@H](OC)C(=O)O 2356518966 IZQFBIOUXQEERU-INIZCTEOSA-N 284.440 4.953 30 1 CJEF CCCCCCCCC=CCCC[C@@H](OC)C(=O)O 2356795135 IITSKQNIRGQQPL-OAHLLOKOSA-N 270.413 4.563 30 1 CJEF C[C@@H](CCO)CCC1=CC(=O)C[C@H]2C(C)(C)CCC[C@]12C 14493539 NRKQQDUSFYIZFS-DKSSEZFCSA-N 292.463 4.517 30 1 CJEF CC(C)c1cc(O)cc2c1CC[C@@H]1C(C)(C)C(=O)C=C[C@]21C 238750012 YAZZWMKEMYICCX-YLJYHZDGSA-N 298.426 4.501 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1C 2356837987 LPDPHJQPCTZWOT-KZNAEPCWSA-N 293.495 4.959 30 1 CJEF CCCCCC=CCC=CCC[C@H]1O[C@H]1CCCC(=O)O 2356864035 VKJKVBSGNYKEGH-SJORKVTESA-N 294.435 4.872 30 1 CJEF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\OCC(C)C 103215431 AWQOOUGJNQTWGX-AVTQUCRWSA-N 263.425 4.974 30 1 CJEF CCCCC[C@@H]1O[C@@H]1CCCCCCC=CC=CC(=O)O 2356866804 VOYQBHLXQQYUDZ-DLBZAZTESA-N 294.435 4.872 30 1 CJEF CCCCCCCC[C@H](O)/C=C/c1cccc(C)n1 70463284 CJHRVWHORDDVRJ-CLVCIHKQSA-N 261.409 4.515 30 1 CJEF CCCCCCCCCCCCCNC1CCNCC1 96309555 QWUYRKNLVLHFCF-UHFFFAOYSA-N 282.516 4.639 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2cc[nH]c12 587911269 BUECNEDFXQKJCJ-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CC1=C2C[C@H]3CC[C@@H](C4CCCC4)[C@@]2(CC1=O)C3(C)C 2356664189 LUISNWXONITGOS-ZRGWGRIASA-N 272.432 4.908 30 1 CJEF C=CCCCCCC/C=C\CC[C@@H]1CCC(=O)O1 34543318 HZAZCRVQVHGROU-FJVVXJACSA-N 250.382 4.555 30 1 CJEF Cc1cccc(-c2[nH]c3cccc(F)c3c2[C@H](C)C#N)c1 587635806 STVXZSYYNOVQKT-GFCCVEGCSA-N 278.330 4.910 30 1 CJEF CCC=CC[C@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O 2356309180 IYEHRWJNUWAXAD-HOTGVXAUSA-N 292.419 4.529 30 1 CJEF Cc1ccc(N=CN(C)CNc2ccc(C)cc2C)c(C)c1 2356834650 KDLKCQGLRJGOFH-UHFFFAOYSA-N 295.430 4.581 30 1 CJEF CCCCCCC[C@@H](C)S[C@H](C)C(=O)C(F)(F)F 103185746 JPVJIIVJDFUZFA-GHMZBOCLSA-N 284.387 4.989 30 1 CJEF CCCn1c(C)cc(-c2[nH]c3cccc(F)c3c2C#N)c1C 587636339 WYVJKGSQJOHYFE-UHFFFAOYSA-N 295.361 4.674 30 1 CJEF Cc1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1C 587921717 UKDFGJYBSDQBJW-UHFFFAOYSA-N 290.391 4.966 30 1 CJEF COc1ccc(-c2ccc3cccc4c3c2C=CC4=O)cc1 49808266 ZIMGGEXMXOMFEI-UHFFFAOYSA-N 286.330 4.725 30 1 CJEF C=CCc1ccc(OCCCCCCC)c(OC)c1 1857748886 YGXDFGHSUSJPKN-UHFFFAOYSA-N 262.393 4.773 30 1 CJEF O=C1C=C(c2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1 36388387 GDSMFUPORSCJCQ-MRXNPFEDSA-N 282.770 4.870 30 3 CJEF C(=N[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2)c1ccco1 2356729302 WPJADQDDXGLFAS-WBAXXEDZSA-N 269.388 4.758 30 1 CJEF C[C@@]1(C=O)CCC[C@@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3 104371249 KHSBNJXREDZLMJ-FXXFJSFJSA-N 286.459 4.844 30 1 CJEF in-man C=CCCCCCc1cc2c3c(cccc3n1)CC2 587212494 BHMCAOGNIBRQLN-UHFFFAOYSA-N 251.373 4.622 30 1 CJEF Cc1cc(O)c(C(C)C)cc1/N=C/c1ccc(F)cc1 95594550 XXBHIMNGMFUDRG-VXLYETTFSA-N 271.335 4.714 30 1 CJEF CC(C)c1cc(O)cc2c1CC[C@H]1C(C)(C)C(=O)C=C[C@@]21C 2356692499 YAZZWMKEMYICCX-PXNSSMCTSA-N 298.426 4.501 30 1 CJEF Cc1nc(N(C)c2ccc(N=[N+]=[N-])cc2)c2ccccc2n1 40913610 COYWAYUWYWGJBC-UHFFFAOYSA-N 290.330 4.648 30 1 CJEF C=C(CCC(C)C)c1ccc2cc(C(=O)O)ccc2c1 1857611542 SASGHSINEYOERP-UHFFFAOYSA-N 268.356 4.987 30 1 CJEF CCCCCCC=CCc1c(C)c(=O)c2ccccc2n1O 2356646574 HMCYNESTDVUAKN-UHFFFAOYSA-N 299.414 4.616 30 1 CJEF CCCCCCCC[N+](C)(C)Cc1ccc([N+](=O)[O-])cc1 169337865 WPCBCXQGKSZQHW-UHFFFAOYSA-N 293.431 4.532 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(CC#N)c(C(C)C)c2c1 587640545 FOMWFWZJJPFBQS-GFCCVEGCSA-N 254.377 4.871 30 1 CJEF CCCCCCCCCC[C@@]1(C(=O)OCC)OC1(C)C 43242418 BRFSGNRFXAYMJS-KRWDZBQOSA-N 284.440 4.628 30 1 CJEF O/N=C1\CCC(C2CCCCC2)=C1c1ccc(F)cc1 115052135 ZHMHHYBUEMXLLS-KNTRCKAVSA-N 273.351 4.784 30 1 CJEF COc1ccc(/C=C(\C)C(=O)/C=C/c2ccc(F)cc2)cc1 653858603 GPQWPBPXMGALCB-MZXMXVKLSA-N 296.341 4.520 30 1 CJEF C[C@H](C#N)c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 587188301 PKOKBUYCPMFLRQ-SNVBAGLBSA-N 281.746 4.510 30 1 CJEF Cc1ccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)cc1C#N 587187609 HORYOEQWSFFJDI-UHFFFAOYSA-N 289.382 4.708 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(F)cc1C 587915903 VBFZIWZRYLXTQC-UHFFFAOYSA-N 288.749 4.504 30 1 CJEF CCCCCCCCCCOCCc1sc[n+](C)c1C 653697783 BBZDTTDRRMWZSG-UHFFFAOYSA-N 298.516 4.581 30 1 CJEF CCCCCC=CCC=CCC=CC[C@]1(O)C=CC(=O)C1 2356419918 IXJAHNXEZHXBHA-IBGZPJMESA-N 288.431 4.666 30 1 CJEF O/N=C1\CCC(C2CCCC2)=C1c1ccc(F)c(F)c1 35786223 MNDOWZLATURQIP-XDJHFCHBSA-N 277.314 4.533 30 1 CJEF N#Cc1cccc2c1C=Cc1ncc(-c3ccccc3)cc1C2 38439750 NDBXZLRWPOAYSZ-UHFFFAOYSA-N 294.357 4.695 30 1 CJEF CCC[C@H](C)c1[nH]c2c(C)cc(Cl)cc2c1C#N 587624931 XBEMUTIMWAXRQW-VIFPVBQESA-N 260.768 4.905 30 1 CJEF CCCCCCCC(=O)CCCCC=CCCC(=O)O 2356478428 DMMCCRYDXNLUHL-UHFFFAOYSA-N 282.424 4.897 30 1 CJEF C=CCc1cc(C)ccc1CCCCCCCC(=O)O 2356718455 WQSRLGOQJXDJSY-UHFFFAOYSA-N 274.404 4.691 30 1 CJEF CC(C)=CC(=O)/C=C(\C)CCC/C(C)=C/CC[C@@H](C)O 101509835 TZNBCSGCHOVZDX-KOCIXHNPSA-N 278.436 4.746 30 1 CJEF COc1ccc(Cl)cc1C#Cc1c(C)cc(C)cc1C 587900600 NUBVAQSIZHJLHQ-UHFFFAOYSA-N 284.786 4.674 30 1 CJEF C=CC[C@H](CC[C@@H](C)COCCCC)OCCCC 2356704915 NBMBEEFFWQLKBX-IAGOWNOFSA-N 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C=C1C[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 95912099 TUJQVRFWMWRMIO-DAUOMPHXSA-N 288.475 4.948 30 1 CJEF biogenic,in-vitro COc1ccc([C@@H]2CC(O)=C/C(=N/CCC(C)C)C2)cc1 101477974 RINJOIIXAORCDA-NXSRCCIVSA-N 287.403 4.502 30 1 CJEF CC(=O)C=C(O)[C@@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C 2356452952 IYOMABBTSBKXGO-BQFCYCMXSA-N 276.420 4.816 30 1 CJEF CCCCCCCC=CCC#CC=CC=CCOC(C)=O 2356551416 FGWTULMYFMTHTA-UHFFFAOYSA-N 288.431 4.972 30 1 CJEF C/C(=N\Cc1ccccc1)c1sc2ccccc2c1O 17970961 VNEWZNGZOFMDET-LDADJPATSA-N 281.380 4.616 30 1 CJEF Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)o1 587624108 CWSRURKTECEROP-UHFFFAOYSA-N 270.719 4.570 30 1 CJEF Cc1ccc(/C=N\N(Cc2ccccc2)c2ccccc2)o1 13136143 BCEYYNHCPQJNKB-ZHZULCJRSA-N 290.366 4.629 30 1 CJEF C[C@@H](S)CN1c2ccccc2Sc2ccccc21 53224607 AEYMEGDJFOGQLY-LLVKDONJSA-N 273.426 4.608 30 1 CJEF N#Cc1ccccc1/C=C/c1ccc(C(F)(F)F)cc1 1772571773 CWPLZIYDAAFDJW-VMPITWQZSA-N 273.257 4.747 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1C 2356837988 LPDPHJQPCTZWOT-SQNIBIBYSA-N 293.495 4.959 30 1 CJEF C#Cc1cccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1 586881223 UXWZTBFEWGZMMK-UHFFFAOYSA-N 274.367 4.509 30 1 CJEF C#Cc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 586881568 YCUOLGHPVNUOJR-UHFFFAOYSA-N 287.149 4.518 30 1 CJEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587188524 RXKGBOCLLITBHY-SECBINFHSA-N 299.736 4.649 30 1 CJEF C=C(CCC=C(C)C)[C@@]1(OC(C)=O)CC=C(C)CC1 2356804595 ZGRWWONUURVEQB-QGZVFWFLSA-N 262.393 4.721 30 1 CJEF Clc1cccc(/C=N\C=N/c2cccc(Cl)c2)c1 18044527 IVDUVYRBLGSJAO-XFQWXJFMSA-N 277.154 4.772 30 1 CJEF C=CC(=C)CC/C=C(\C)CC/C=C(\C)COC(C)=O 238756734 NOSOQGDGCLYEEI-NCZFFCEISA-N 262.393 4.745 30 1 CJEF C=CCc1cccc2[nH]c(-c3ccc(C=C)cc3)nc12 586882270 YVMJGNRMEUAZHF-UHFFFAOYSA-N 260.340 4.601 30 1 CJEF CCCCCCCCN=c1ccn(Cc2ccccc2)cc1 42989660 FOUHZKURIXGDJN-UHFFFAOYSA-N 296.458 4.798 30 1 CJEF Cc1cc(/N=C/c2ccc(F)cc2)c(C(C)C)cc1O 95598218 BAEDYECZDDCHIE-VXLYETTFSA-N 271.335 4.714 30 1 CJEF CCCCCCCCCCCC[N+](C)(C)CCN(C)C 103233696 ZPTJJLFRTGELNG-UHFFFAOYSA-N 285.540 4.545 30 1 CJEF C[C@@H]1/C(=C\c2ccc(Cl)cc2)C(=O)[C@@H]2C[C@@H]1C2(C)C 107609819 UEBBGXDEQGNQRK-RICLHKQESA-N 274.791 4.605 30 1 CJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@]3(C)C(=O)C(O)=CC[C@@H]32)C1 2356794634 IAKWWEPZRVRNTE-UGNAIYESSA-N 288.431 4.816 30 1 CJEF CCCCCCCCCC#CCCCC#CCC(=O)O 102182284 FDBNNFPVUKARAN-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC(C)O/N=C/CCOc1ccc(Oc2ccccc2)cc1 103283242 IHEIETYZDVDPNB-CPNJWEJPSA-N 299.370 4.659 30 1 CJEF O=C1/C(=C/c2ccccc2)Oc2cc(-c3ccccc3)ccc21 169334663 RKUFTDVNOSGTJB-MOSHPQCFSA-N 298.341 4.970 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2ccccc2c1 587908172 VCJWKBJEMRETDE-UHFFFAOYSA-N 292.765 4.902 30 1 CJEF C[C@H]1CC(=O)C=C2CC[C@@H]3[C@H](CC[C@]4(C)C=CC[C@H]34)[C@]21C 2356331194 GDONNNQFENTLQC-LXDGMKBYSA-N 284.443 4.930 30 1 CJEF C=C1CC[C@H](C(C)C)CCC(C)=CC[C@H]1OC(C)=O 2356600970 FTCTVPBWXZHKFR-IAGOWNOFSA-N 264.409 4.657 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2sccc12 587920246 AXKWIUQRZRJTBP-UHFFFAOYSA-N 298.794 4.963 30 1 CJEF CC(C)=NO[C@H](c1ccccc1)c1ccc(Cl)cc1 49537200 CDYPEKVYEKUXBR-MRXNPFEDSA-N 273.763 4.842 30 1 CJEF CC(=O)C=C[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 2356657346 BWBJEVOKFXFEAU-LAVFITLUSA-N 260.421 4.930 30 1 CJEF CCCCCCC/C=C\c1cc(=O)c2ccccc2[nH]1 86047379 ZNTUDOOZDLMYAG-FLIBITNWSA-N 269.388 4.902 30 1 CJEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H]4[C@@H](C[C@H]12)[C@]4(C=O)C3 102046052 VRDWIHKRSRINBB-OIQRHLKDSA-N 286.459 4.844 30 1 CJEF Fc1cccc(F)c1C#Cc1ccc2nccc(Cl)c2c1 1857649095 CHKDJSDQQIGMGQ-UHFFFAOYSA-N 299.707 4.566 30 1 CJEF Cc1sc(N/N=C2\CCC[C@@H]2C)nc1-c1ccccc1 169330839 ZLZFXZSUPVIYDZ-KEVMXDQOSA-N 285.416 4.706 30 1 CJEF C=C[C@H](C)CC(C)=CC=C[C@@H](C)NC(=O)c1ccccc1 2356798443 PHKGGCKREJMKRN-DOTOQJQBSA-N 283.415 4.520 30 1 CJEF C=CCc1cc(-c2ccc(OC)cc2)cc(CC=C)c1O 72118069 FXWBYBRLZMKJFD-UHFFFAOYSA-N 280.367 4.525 30 1 CJEF CCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C\C(=O)[C@@H]1C 169290938 ZHFMEJHXJUGNMP-VCUXVQEHSA-N 291.479 4.663 30 1 CJEF N#Cc1ccc(-c2ccccc2Nc2ccccc2)cc1 1173795720 DRIKNJPSDDUGJS-UHFFFAOYSA-N 270.335 4.969 30 1 CJEF Cc1cc(Cl)cc2c(CC#N)c(-c3ccccc3)[nH]c12 587624587 NHCBCITZJCLTAW-UHFFFAOYSA-N 280.758 4.863 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3cccnc3)c(CC#N)c2c1 587644181 PANUHLMFUMJRSY-ZDUSSCGKSA-N 289.382 4.809 30 1 CJEF C=C(C)c1csc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1 1857631984 KTFUZWOAOAXNQV-QIJZBDPFSA-N 289.488 4.942 30 1 CJEF CC(/C=C(\O)c1cccnc1)=N\c1cccc(Cl)c1C 104704202 BPGVQVCNVZJPCI-NAXDKVQCSA-N 286.762 4.735 30 1 CJEF C=CCCCCCCCCC/C=C(\CC(C)=O)C(=O)OC 220598535 NVSJAROWBKQATK-SAPNQHFASA-N 294.435 4.762 30 1 CJEF C=CC(=C)CCC=C(C)CCC=C(C)COC(C)=O 2356753613 NOSOQGDGCLYEEI-UHFFFAOYSA-N 262.393 4.745 30 1 CJEF O/N=C/c1ccc(-c2ccccc2)c(-c2ccccc2)c1O 13526874 RBSPTCQSWKXPGH-DEDYPNTBSA-N 289.334 4.534 30 1 CJEF C=CCCCCCCC=CCC[C@H]1CCC(=O)O1 2356382633 HZAZCRVQVHGROU-HNNXBMFYSA-N 250.382 4.555 30 1 CJEF C=C[C@]1(C)CCc2c(c(O)cc3c2CCCC3(C)C)C1 2356398260 XEPZBLVFVODCNB-LJQANCHMSA-N 270.416 4.687 30 1 CJEF C=C1CO[C@H](c2ccc3[nH]ccc3c2)[C@@H]1CC=C(C)C 2356449255 GUYHUNOTZXAXFK-SJLPKXTDSA-N 267.372 4.768 30 1 CJEF C(#Cc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1 40861908 FBDWLRILNPJXBO-UHFFFAOYSA-N 294.357 4.630 30 1 CJEF N#Cc1cc2ccc(N3CCCCC3)cc2c2ccsc12 1857588528 HPMSDMPOTCITHY-UHFFFAOYSA-N 292.407 4.916 30 1 CJEF CC#CCCCCCCCc1nc2cc(C)c(F)cc2[nH]1 587956886 LQXWHYDPDUZOLN-UHFFFAOYSA-N 286.394 4.917 30 1 CJEF C=CCOc1ccc(-c2cccc([N+](=O)[O-])c2)cc1CC=C 72114366 OXTUDQSIGPLFKU-UHFFFAOYSA-N 295.338 4.555 30 1 CJEF C=CCCCNc1c2c(nc3ccc(OC)cc13)CCCC2 73196876 SUYXUDHQNHYYJQ-UHFFFAOYSA-N 296.414 4.500 30 1 CJEF C=CCc1cccc2nc(-c3coc4cc(F)ccc34)[nH]c12 587175398 RIUYXKGJWDULIB-UHFFFAOYSA-N 292.313 4.844 30 1 CJEF COc1ccc(C=CC(=O)C=CC=Cc2ccccc2)cc1 1857623427 KBNIZXFFJWWJME-UHFFFAOYSA-N 290.362 4.547 30 1 CJEF CCCCC#CCCC#CCCCCCCCC(=O)O 33822209 HWLHUMZSJBFKMO-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C=C1/C=C/C(C)(C)CCC/C(COC(C)=O)=C/CC1 238737365 HWITYWPWCVYIDA-YBWALZHESA-N 262.393 4.579 30 1 CJEF C=C(C)/C=C/c1ccc2c(C(=O)C(F)(F)F)c[nH]c2c1 299835994 XLZOPLSJHVHRPM-ONEGZZNKSA-N 279.261 4.502 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc(C(C)C)c1 587904539 PEEVKFPUEFMFKH-UHFFFAOYSA-N 284.786 4.872 30 1 CJEF CCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@H]2N1 2356838252 LRKXDIHJVKQTHF-IXDOHACOSA-N 279.468 4.617 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2ccsc2c1 587920198 DZITXDBNPATSPW-UHFFFAOYSA-N 298.794 4.963 30 1 CJEF C=CCCCCCCC=CCC[C@@H]1CCC(=O)O1 2356382634 HZAZCRVQVHGROU-OAHLLOKOSA-N 250.382 4.555 30 1 CJEF CCCCCCCC(=O)C=CCCCCCC(=O)OC 2356786505 AUNRFWZOEGMVBR-UHFFFAOYSA-N 282.424 4.596 30 1 CJEF C=C[C@@](C)(O)CCc1cc2c(c(C)c1C)CCCC2(C)C 14559753 FKTWCGAFOTVJGX-HXUWFJFHSA-N 286.459 4.787 30 1 CJEF C=CCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2 587205728 DTQZMIPJWDYMNF-UHFFFAOYSA-N 285.346 4.565 30 1 CJEF N#Cc1c(N)cccc1Sc1cc(Cl)cc(Cl)c1 20480 CNNWQVVFZQYAHO-UHFFFAOYSA-N 295.194 4.598 30 1 CJEF CCC[C@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)C(C)C 587954598 BMSHGAGZDRGYTD-NSHDSACASA-N 275.783 4.628 30 1 CJEF C=C[C@@H](C)CC(C)=CC=C[C@@H](C)NC(=O)c1ccccc1 2356798444 PHKGGCKREJMKRN-NVXWUHKLSA-N 283.415 4.520 30 1 CJEF N#Cc1cccc([C@@H]2c3ccccc3O[C@H]2c2ccccc2)c1 1857631449 LWXIEKAEQKUOJS-RTWAWAEBSA-N 297.357 4.824 30 1 CJEF CCCCCCCC[C@@H]1CN(c2ccccc2)C(=O)O1 49784397 DRQVAMDRLMKALN-MRXNPFEDSA-N 275.392 4.762 30 1 CJEF N#Cc1c(-c2ccc(F)c(Cl)c2)[nH]c2cccc(F)c12 587634186 DLAZLBYFGQLRCV-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CCCCCCCN=c1ccn(CCCCCC)cc1 42990076 WCQXVQIYMZCRPZ-UHFFFAOYSA-N 276.468 4.940 30 1 CJEF N#C[C@H](c1ccc(Cl)cc1Cl)c1ncccc1Cl 95873012 UIAJIKUKEXPLSN-SNVBAGLBSA-N 297.572 4.697 30 1 CJEF CCCCCCCCN[C@@H]1CCc2cccc(OC)c2C1 42923517 WYYNMVQFDYHARI-QGZVFWFLSA-N 289.463 4.503 30 1 CJEF COC(=O)c1ccc(/N=C/c2ccc(C(C)(C)C)cc2)cc1 45286952 SONMMTHLONHMSH-DEDYPNTBSA-N 295.382 4.521 30 1 CJEF in-vivo CCCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1 587404749 ZDIXVISRPHZNTD-SFHVURJKSA-N 289.419 4.662 30 1 CJEF CCCCCCCCCCCCOC(=O)CCCCCN 49783715 HOBFNYJWHAJAHL-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF CCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C 101650715 ZHFMEJHXJUGNMP-IHUMOJNTSA-N 291.479 4.663 30 1 CJEF Cc1ccc2ccccc2c1-c1nc2cccc(C#N)c2[nH]1 586883537 JVDQSKVATRFWLV-UHFFFAOYSA-N 283.334 4.563 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccccc1N=[N+]=[N-] 587903112 WUHUVLXPQOBWSO-UHFFFAOYSA-N 283.718 4.690 30 1 CJEF CCCCCCC[C@H](O)CCCC/C=C\CCC(=O)O 216789663 RQBRDXQUNVDZCF-HWYHOQROSA-N 284.440 4.689 30 1 CJEF C=C(COC(=O)C(C)C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 2356462024 CGWLMHKPUWMGNT-ZHALLVOQSA-N 290.447 4.905 30 1 CJEF NN=C1/C(=C\c2ccccc2)CCC/C1=C/c1ccccc1 31830007 YJIFDRJIONYQLR-DJTQBEGKSA-N 288.394 4.652 30 1 CJEF CCCCC/C=C\CC#CC#CCCCCCC(=O)O 40835689 WMAMGZISNJIRAE-SREVYHEPSA-N 274.404 4.555 30 1 CJEF CC(=O)CCC=C(C)CCC=C(C)CC(=O)C=C(C)C 2356680847 WOSWLPBJUVEXMK-UHFFFAOYSA-N 276.420 4.954 30 1 CJEF C[C@H](CC=O)CC[C@@H]1CCC[C@@H]2[C@@](C)(C=O)CCC[C@]12C 2356760413 HZJUAISQGQOVPH-NTZUZEMLSA-N 292.463 4.803 30 1 CJEF C=C(C)[C@H](O)CC/C(C)=C/CC/C(C)=C/CCC(C)=O 40979982 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CCCCCCCCS[C@H](C)C(=O)C(F)(F)F 103177272 RFOPWAAQSSPJGC-SNVBAGLBSA-N 270.360 4.600 30 1 CJEF CC(=O)C=C(O)[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@]12C 2356452953 IYOMABBTSBKXGO-RYRKJORJSA-N 276.420 4.816 30 1 CJEF CCCCCCC=CCc1[nH]c2ccccc2c(=O)c1C 2356778538 XICKFFMQHHMRFO-UHFFFAOYSA-N 283.415 4.906 30 1 CJEF C=C[C@]1(C)C=C2CC[C@H]3[C@@H](C)C(=O)CC[C@]3(C)[C@H]2CC1 14615070 WZCVRIGYJGAPNC-DAYRTQLQSA-N 272.432 4.930 30 1 CJEF C[C@H](C=O)CCCCCCCCCCc1cccnc1 38257814 LUMDYBWCUSZXFA-KRWDZBQOSA-N 275.436 4.970 30 1 CJEF CCCCCCCCCCCCCCCOC(=O)CCN 49783769 MZOPWLREOLUSJK-UHFFFAOYSA-N 299.499 4.970 30 1 CJEF Cc1cccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c1 587624119 DFBGVEKGTBCCGR-UHFFFAOYSA-N 280.758 4.977 30 1 CJEF CCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 1857761695 DXRLHJIVJXZHMR-SMJKGJDYSA-N 296.451 4.530 30 1 CJEF C=CC(C)=CC[C@@H]1C(=C)C=C[C@@H]2[C@H](C(=O)O)CCC[C@]12C 2356381127 AUBKCHDKNYQICB-YWTNHNAXSA-N 286.415 4.758 30 1 CJEF C[C@H](CC=O)CC[C@@H]1CCC[C@@H]2[C@](C)(C=O)CCC[C@]12C 2356760416 HZJUAISQGQOVPH-QXCZDIPSSA-N 292.463 4.803 30 1 CJEF CCCCCCCC/C=C\CCCCCCC(=O)C(N)=O 72107428 IRAGOFPCHGZDIG-KTKRTIGZSA-N 295.467 4.688 30 1 CJEF CC(C)=CCC/C(C)=C\c1nc2ccc(C#N)cc2[nH]1 587968597 SHEWAMPVEIBRDY-LCYFTJDESA-N 265.360 4.584 30 1 CJEF CCCCCCCCCN1CC[C@@H](c2cccc(O)c2)C1 1857642507 UTQIQWGFEQDQAG-GOSISDBHSA-N 289.463 4.932 30 1 CJEF C[C@@]1(C=O)CCC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@@]3(CC[C@@H]12)C[C@]45C 100781215 KHSBNJXREDZLMJ-XPZISPLRSA-N 286.459 4.844 30 1 CJEF endogenous,in-man CCCCCCCCC/C=C/C(=O)NC[C@@H](C)CC 474609885 WQXMQVGEJLKXJG-VUSFMPOISA-N 267.457 4.846 30 1 CJEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]3O 13513021 WJSZZAMAQPVPRJ-YLQUGHGXSA-N 288.475 4.946 30 1 CJEF N#Cc1ccc(-c2ccc(-c3cccs3)o2)cc1 98083015 HWGBAGXMOYHIJA-UHFFFAOYSA-N 251.310 4.547 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(N=[N+]=[N-])cc1C 587900233 LAXDYHPZQBSEIU-UHFFFAOYSA-N 297.745 4.999 30 1 CJEF C=CC(C)(C)c1cc(-c2ccc(OC)cc2)ccc1O 72114599 TYHFWJHKXLPAGO-UHFFFAOYSA-N 268.356 4.531 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc(C)c(C)c1 587898522 MIBMPGPDYZZEDD-UHFFFAOYSA-N 284.786 4.560 30 1 CJEF N#Cc1c(C2CCCCC2)[nH]c2cc(Cl)c(F)cc12 587630899 SLQZLCCMSXCIFU-UHFFFAOYSA-N 276.742 4.880 30 1 CJEF CC(C)=CC[C@@H](C)C(=O)/C=C(/O)CCc1ccccc1 238775013 HGNLNELQFWTPKG-OVGFGYAMSA-N 272.388 4.623 30 1 CJEF CCCCCCCCCC[C@@H]1SC(O)=C(C)C1=O 101029188 POMMSCYCMKIENL-ZDUSSCGKSA-N 270.438 4.991 30 1 CJEF C=C(C)[C@@H]1CC[C@H](C)c2nc3cccc4c3c(c21)CC4 587213986 MSOAJWFZNOGVBU-JSGCOSHPSA-N 263.384 4.890 30 1 CJEF COc1ccc(Cl)cc1C#CC1=CCC(C)(C)CC1 587912287 KKVMJPQULQHFMZ-UHFFFAOYSA-N 274.791 4.837 30 1 CJEF C=C(C)C(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl 148844794 XTXUBYDSONALIV-UHFFFAOYSA-N 299.968 4.782 30 1 CJEF CCCCCCC/C=C/C=C/C(=O)NC[C@H](C)CC 238746793 OFOZQDMSBJOEHH-XGDVQJBJSA-N 265.441 4.622 30 1 CJEF CC(C)c1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1 587278697 IYVBRNSKJCUCJQ-UHFFFAOYSA-N 289.334 4.659 30 1 CJEF C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC=C[C@@]4(C)CC[C@@H]3[C@]21C 4215529 GDONNNQFENTLQC-VWTPSIDOSA-N 284.443 4.930 30 1 CJEF biogenic,in-man C[C@]12CCC[C@@H]1[C@H]1CCC3=CC(=O)C=C[C@@]3(C)[C@@H]1CC2 253687273 IQUXBKUKXDWZLA-FVVUREQNSA-N 270.416 4.684 30 1 CJEF Cc1ccc(-c2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)o1 586903748 UHHFEAIVUZHBOW-UHFFFAOYSA-N 299.333 4.670 30 1 CJEF CC#CCCCCCCCc1nc2ccnc(Cl)c2[nH]1 587956615 HABCVXHRGJWPAZ-UHFFFAOYSA-N 289.810 4.518 30 1 CJEF CCCCCCCCCC=CCCC[C@H](OC)C(=O)O 2356543039 KGJRSNOTKLROQM-INIZCTEOSA-N 284.440 4.953 30 1 CJEF N#CCc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1 28562908 FWFBJQXHPGUYJF-UHFFFAOYSA-N 294.137 4.557 30 1 CJEF C=CCC[C@@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3 587527191 YXOYQBAZDDKOBT-IBGZPJMESA-N 284.399 4.646 30 1 CJEF C#CCC1(C(=O)c2coc3ccccc23)CCCCC1 587280811 ZMXGUYAKCHYFFL-UHFFFAOYSA-N 266.340 4.589 30 1 CJEF C=C[C@@]1(C(C)C)NCCc2cc(-c3ccccc3)ccc21 962673291 YECXWSLHASGBCM-FQEVSTJZSA-N 277.411 4.537 30 1 CJEF C=C1CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@H](C(=O)O)C3 2356567501 WMEDLAURVXZWQZ-INRFCZIPSA-N 288.431 4.650 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CN)C1CCCCC1 2356483603 QGCSNCLIVKJFPL-SHMFVNDVSA-N 287.491 4.770 30 1 CJEF C#CCC1(c2nc3ccc(SC)cc3[nH]2)CCCCC1 586879083 OQBMIQDMLYHGTB-UHFFFAOYSA-N 284.428 4.510 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3ccncc3)c(C#N)c2c1 587643736 JBZXOQSDTCNEGO-LBPRGKRZSA-N 275.355 4.615 30 1 CJEF CCCCCCC=CCCCC[C@H](CCN)CCC(=O)O 2356314505 PXAAOMUPAZBKPQ-KRWDZBQOSA-N 297.483 4.903 30 1 CJEF C=CCc1cc(SC)ccc1Oc1ccc(N)cc1 39345744 OMHBMPJYDGJOLA-UHFFFAOYSA-N 271.385 4.512 30 1 CJEF CCCCCCCCC/C=C1\SC(=S)N=C1O 44305805 RFIXLOSWZMSCDE-KHPPLWFESA-N 271.451 4.999 30 1 CJEF in-vivo C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CC)cc1O 95098845 YURJBXYTSFIOOT-HUUCEWRRSA-N 272.388 4.676 30 1 CJEF biogenic,in-vitro Cc1cc(C)c(/N=C2/C=C(O)CC(C)(C)C2)c(C#N)c1 102422629 SRCQOOFYOYUQAB-RGEXLXHISA-N 268.360 4.510 30 1 CJEF CCC=CC[C@@H]1C=CC(=O)[C@@H]1CCCCCCCC(=O)O 2356309181 IYEHRWJNUWAXAD-HZPDHXFCSA-N 292.419 4.529 30 1 CJEF CCCCCCCCCCC[C@@H]1CC(=O)[C@@](C)(OC)O1 85569933 VTDDQAZZUPRKJW-WBVHZDCISA-N 284.440 4.628 30 1 CJEF CCCC/C=C\c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587964850 DDFUSRLFNYUORD-WAYWQWQTSA-N 293.292 4.657 30 1 CJEF CCCCCCCCCCCCCCCOC(=O)CN 84654507 MNWNJNPNEWINFY-UHFFFAOYSA-N 285.472 4.580 30 1 CJEF N#Cc1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12 587629459 QUKZPBQGXYKHFF-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CCc1cccc(C)c1C#Cc1cc(Cl)ccc1OC 587901518 GVHGVGMJJCQBNV-UHFFFAOYSA-N 284.786 4.619 30 1 CJEF CCCCC/C=C\C/C=C\C=C/C#CCCCC(=O)O 165696453 ZHPHSHNAYWIUFY-NOVKEFSLSA-N 274.404 4.884 30 1 CJEF Cc1ccc(O)c(-c2cc(-c3ccc(N=[N+]=[N-])cc3)[nH]n2)c1 73223429 OBFUZCFDVCQNSP-UHFFFAOYSA-N 291.314 4.700 30 1 CJEF CCCCCCCCC#CCCCC#CCCC(=O)O 102182304 GUABOZSBYLESTL-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(C#N)cc1 27518085 MSQFSUVFHOAFOP-RBUKOAKNSA-N 279.383 4.951 30 1 CJEF CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3o2)cc1 84690390 RNEAYAHGULAXBV-UHFFFAOYSA-N 291.354 4.741 30 1 CJEF CC/C=C\C=C\C(=O)C/C=C\CCCCCCCC(=O)O 223739273 KWTFJBXQTYIPIU-YMVUBCEOSA-N 292.419 4.840 30 1 CJEF C=CCc1ccc2c(c1)[C@@H](C)[C@@H](c1ccc(OC)cc1)O2 2356453097 NOCBOYZMQGWLDP-YJYMSZOUSA-N 280.367 4.661 30 1 CJEF C=CCc1cccc2nc(-c3ccc4ccccc4c3N)[nH]c12 587253887 RYMXFUUQVUVDBG-UHFFFAOYSA-N 299.377 4.694 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc(C)c2occc2c1 587907512 OQTAJJZCOQCLRA-UHFFFAOYSA-N 296.753 4.803 30 1 CJEF N#Cc1ccccc1/C=C/c1ccccc1C(F)(F)F 1772582070 LRZUMRARLQMBNW-MDZDMXLPSA-N 273.257 4.747 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC=C2C 587908324 ZBHWJHFLUZSVGU-UHFFFAOYSA-N 294.781 4.708 30 1 CJEF C=CCNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C 27994372 NUAWRWSFYJYUMW-GIROIBLESA-N 275.436 4.708 30 1 CJEF Cc1ccc(-c2cs/c(=N\N=C3\CCC[C@H](C)C3)[nH]2)cc1 64553872 YEYYXLNUWDBKDV-XEMYWUMJSA-N 299.443 4.518 30 1 CJEF CCCCCCCCCc1cccc(O)c1C(=O)OCC 71294268 ARMAWDNITSNSID-UHFFFAOYSA-N 292.419 4.862 30 1 CJEF Fc1cccc(F)c1C#Cc1cc2ccccc2nc1Cl 1857648937 FXRWYLGFFCXTHK-UHFFFAOYSA-N 299.707 4.566 30 1 CJEF C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O 13513019 WJSZZAMAQPVPRJ-ODQAOENWSA-N 288.475 4.946 30 1 CJEF Cc1ccc(-c2cs/c(=N\N=C3/CCC[C@@H](C)C3)[nH]2)cc1 28951723 YEYYXLNUWDBKDV-PETKRDDUSA-N 299.443 4.518 30 1 CJEF CCCCCC/C=C/C#CCCCCCCC(=O)O 102182206 LRDHPEKBQXDTLO-BQYQJAHWSA-N 264.409 4.942 30 1 CJEF CCCCCCCCCC(=O)CCCCCC(=O)OC 196216707 HXYUBWGABGWDFF-UHFFFAOYSA-N 284.440 4.820 30 1 CJEF Cc1[nH]c2ccccc2c1CC/N=C1/C=C(O)CC(C)(C)C1 104099129 VMHVLBIKMIQSMY-ZHZULCJRSA-N 296.414 4.722 30 1 CJEF COc1ccc(Cl)cc1C#CCc1cccc(C)c1C 587899034 XHQIACMNOALILE-UHFFFAOYSA-N 284.786 4.560 30 1 CJEF CC(Nc1cccc2ccccc12)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356686906 XFVXJCUKDGDYGB-KXBFYZLASA-N 291.394 4.771 30 1 CJEF [N-]=[N+]=Nc1ccc(Nc2nc3cc(Cl)ccc3[nH]2)cc1 40836629 FSFBEVJIGLYMIA-UHFFFAOYSA-N 284.710 4.902 30 1 CJEF C#C[C@@](O)(CCCCCCC)c1cccc(Cl)c1 84687411 HXUNOESDXQXLSB-MRXNPFEDSA-N 264.796 4.521 30 1 CJEF CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 165095082 QEYZKVUQZKUQOA-AWNIVKPZSA-N 280.367 4.586 30 1 CJEF C=CCc1cccc2nc(CC3CCCCCC3)[nH]c12 587960697 MCXSFBOVHZNTQJ-UHFFFAOYSA-N 268.404 4.804 30 1 CJEF CCC=CC[C@@H]1C=CC(=O)[C@H]1CCCCCCCC(=O)O 2356309179 IYEHRWJNUWAXAD-CVEARBPZSA-N 292.419 4.529 30 1 CJEF C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CCCCC(=O)C1)C2(C)C 238789822 YAAKWFANWALQEW-BMZDWERTSA-N 288.431 4.644 30 1 CJEF CCCCCCCCCC=CC(=O)NC[C@H](C)CC 2356773326 WQXMQVGEJLKXJG-MRXNPFEDSA-N 267.457 4.846 30 1 CJEF CCCCCCCCCC(=O)[C@H](O)c1cc(F)ccc1F 73196025 IOYJDXYAWHQASN-QGZVFWFLSA-N 298.373 4.708 30 1 CJEF C=CCCCCc1c(C)nc2cccc3c2c1CC3 587214310 RSWIMOWRQUWRCJ-UHFFFAOYSA-N 251.373 4.541 30 1 CJEF N#Cc1ccc(Oc2csc3ccccc23)cc1 34584468 FENFYEDHTZSWGD-UHFFFAOYSA-N 251.310 4.565 30 1 CJEF CCCCCCCCCCC/C=C\C=C\[C@H](O)CC(=O)O 59671552 RMGWMIWPOTZVQN-ZKICZMGZSA-N 296.451 4.855 30 1 CJEF N#Cc1ccccc1/C=C/c1cccc(C(F)(F)F)c1 1772656477 CNHWBMXBLGGSBZ-CMDGGOBGSA-N 273.257 4.747 30 1 CJEF CCCCCCCCCCCCNC(=O)c1ccncc1 108385113 APGIDZYILREERN-UHFFFAOYSA-N 290.451 4.732 30 1 CJEF CC(C)[C@@H](C)SC1=C(O)C[C@H](c2ccccc2)CC1=O 299829993 ULXXZQMDFJZLRJ-OCCSQVGLSA-N 290.428 4.680 30 1 CJEF N#Cc1c(-c2cccc(F)c2)[nH]c2cc(Cl)c(F)cc12 587629531 UKWWFJHIAMUJOO-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1O 2356752748 NNZZRIZSRDTULJ-UHFFFAOYSA-N 292.419 4.825 30 1 CJEF Cc1ccsc1/C=N/Nc1cc(C)c2cccc(C)c2n1 31871390 ZGMZAURNMJNSSB-VCHYOVAHSA-N 295.411 4.668 30 1 CJEF C=CC[C@@H](Nc1cccc(F)c1)c1cc(OC)ccc1F 103167510 KKARUJGSKLUKRZ-QGZVFWFLSA-N 289.325 4.703 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(C)c2c1 587907964 YGHUUKXEHAMFSX-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CCCCCCCCC(=O)CCc1ccc(O)c(OC)c1 38157245 CNKCFVAEACZBPL-UHFFFAOYSA-N 292.419 4.653 30 1 CJEF endogenous,in-man C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC)c1 72112186 XVFDXLSYSCRNLQ-UHFFFAOYSA-N 280.367 4.525 30 1 CJEF CCCCCCCC/C=C\C=C/CCOC(C)=O 115798779 XXIIMWWMOJXDLK-FQEMRORKSA-N 252.398 4.803 30 1 CJEF Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl 144974291 ODHPFVFFVLSYBF-REZTVBANSA-N 290.153 4.620 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc(C)cc1C 587898482 LAXCXXPGWXMRJY-UHFFFAOYSA-N 284.786 4.560 30 1 CJEF COc1ccc(Cl)cc1C#Cc1csc(C(F)F)c1 587914587 DKIBMTOTQGVIIX-UHFFFAOYSA-N 298.741 4.748 30 1 CJEF CCCCCCC=CCCCC[C@@H](CCN)CCC(=O)O 2356314506 PXAAOMUPAZBKPQ-QGZVFWFLSA-N 297.483 4.903 30 1 CJEF Cc1cccc(-c2ccc3c(c2)C(C)(C)C/C3=N\O)c1 45253420 DGLUZDYUQQPHSB-HTXNQAPBSA-N 265.356 4.522 30 1 CJEF C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@H](CCCCC(=O)C1)C2(C)C 238786727 YAAKWFANWALQEW-MQXXCAJQSA-N 288.431 4.644 30 1 CJEF C=C(C)CC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587523292 KUCMOMIMMUKZQZ-IBGZPJMESA-N 284.399 4.646 30 1 CJEF CC=C(CC)C1=C(CC(CC)CC)C(=O)[C@H](CC)O1 2356325266 NYQPBYWILGDRPP-HNNXBMFYSA-N 264.409 4.801 30 1 CJEF C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 13557649 NMYXMSUJNCQYIG-HZPDHXFCSA-N 296.410 4.569 30 1 CJEF C[C@H](C#N)c1c(-c2ccccc2F)[nH]c2cc(F)ccc12 587634476 GOFKPQABUGKFOU-SNVBAGLBSA-N 282.293 4.740 30 1 CJEF C=C1C=C(C)CC(C)(C)[C@@H]1Sc1ccc([N+](=O)[O-])cc1 13755718 XFNLFWZVHZGCOI-OAHLLOKOSA-N 289.400 4.988 30 1 CJEF COc1ccc([C@@H]2CC(O)=C/C(=N/c3ccccc3)C2)cc1 103696800 MJSNHVLKEBQCQF-WATITHJCSA-N 293.366 4.787 30 1 CJEF C=CCCCCCC/C=C\CCCCOC(C)=O 147217087 RMWVUQAYJGSLDG-KHPPLWFESA-N 252.398 4.803 30 1 CJEF C[C@@H](C#N)c1cccc(-c2nc3cccc(Cl)c3[nH]2)c1 587188981 XIUOCHSZWVJJEN-JTQLQIEISA-N 281.746 4.510 30 1 CJEF C=C(CCCCCC)C(=O)Nc1cc(Cl)ccc1O 29466679 SMCZIHYGCDRCIQ-UHFFFAOYSA-N 281.783 4.511 30 1 CJEF O=C(/C=C/c1ccccc1)c1coc2ccc(Cl)cc12 587276777 VRIWUVGIRFMKGZ-SOFGYWHQSA-N 282.726 4.982 30 1 CJEF CCCCCCCC[C@H](CCC1CCCC1)C(N)=O 1911571593 XQKDCFUOQBNWAR-MRXNPFEDSA-N 267.457 4.809 30 1 CJEF CCCCCCC#CCCCC#CCCCCC(=O)O 102182334 AXYITESCXIMQFI-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CC(=O)CC/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 33956952 VZUCBUQOWZRZJJ-VRJBOTSMSA-N 278.436 4.986 30 1 CJEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3 257463472 KHSBNJXREDZLMJ-AHJLKCEZSA-N 286.459 4.844 30 1 CJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C)cc2c1 587907352 JSBZIFUEMTWKAZ-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF CCCCCCCCNC(=O)Nc1cccc(Cl)c1 3195015 ZVIZRQOHAZKPLQ-UHFFFAOYSA-N 282.815 4.822 30 1 CJEF C[C@]1(C=O)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@@H](C[C@H]21)[C@@]4(C)C3 104371244 KHSBNJXREDZLMJ-JWYIDPQISA-N 286.459 4.844 30 1 CJEF in-man CCCCCCCCCCC[C@@H]1CCCOC1=O 85925478 KLYJLZWBEPGCLK-OAHLLOKOSA-N 254.414 4.861 30 1 CJEF CCCCCCCCCCCCCCC[N+](C)(C)[BH2-]C#N 195319103 PZBMVWMYRCJRHS-UHFFFAOYSA-N 294.336 4.719 30 1 CJEF CC(=O)/C=C1\C[C@@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2 45321149 XHMJUNQEHUQUOV-LJXZRRFRSA-N 274.404 4.555 30 1 CJEF C=C(C)[C@H]1CC[C@@H](C)c2nc3cccc4c3c(c21)CC4 587213989 MSOAJWFZNOGVBU-TZMCWYRMSA-N 263.384 4.890 30 1 CJEF C=CCc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12 586884460 QEMYDIHOFZLUKM-ZKNHNOBHSA-N 292.426 4.759 30 1 CJEF CCCCCCCCCC=CC(=O)NCc1ccccc1 2356336342 JRUGLWFIYRIWNC-UHFFFAOYSA-N 287.447 5.000 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@H](CCC[C@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 2356739068 ZFBVOUPLTLXCKQ-DTZQYVILSA-N 288.431 4.650 30 1 CJEF CCCC/C=C/C#CCCCCCCCC(=O)O 238784644 QXYRWIMCFAKSSQ-AATRIKPKSA-N 250.382 4.552 30 1 CJEF C=CC[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3ccccc3c21 26276458 FGKWVMZCJYNYTQ-DJJJIMSYSA-N 297.398 4.744 30 1 CJEF CCCCCCCCCC(=O)Cc1ccc(O)c(OC)c1 38157250 HBOJUFIKRMIIDW-UHFFFAOYSA-N 292.419 4.653 30 1 CJEF C#CCC1(c2nc3cc(Cl)cc(F)c3[nH]2)CCCCC1 586877638 IMBUPHHAPJYJPV-UHFFFAOYSA-N 290.769 4.581 30 1 CJEF C=C=CCC=C1C(=O)OC[C@H]2C(=C)CCC=C(C)CC[C@H]12 2356630032 ZKTXRYFCRZYTQK-AEFFLSMTSA-N 284.399 4.510 30 1 CJEF C=C1C[C@H]2CC[C@@H]([C@@H]3CCC[C@]4(C)C[C@@H]1[C@H]34)[C@@]1(C)O[C@@H]21 2356735310 NPJFPWLCIWUGQC-VUERMHADSA-N 272.432 4.573 30 1 CJEF COc1cccc(/C=C/C(=O)/C=C/C=C/c2ccccc2)c1 16889918 MEUQJGNPLMXOPR-QKDADBSXSA-N 290.362 4.547 30 3 CJEF CC(=O)CC[C@H]1O[C@@]1(C)CC/C=C(\C)CCC=C(C)C 34212967 YZNVJVWNDZBBBA-QTHAKQSYSA-N 278.436 4.986 30 1 CJEF O=C(/C=C\N(O)C1CCCCC1)c1ccc2ccccc2c1 100642387 YNYRULAKXJAUSV-SEYXRHQNSA-N 295.382 4.560 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)F)s1 587915881 ZPCUZHPTJMJFEK-UHFFFAOYSA-N 298.741 4.748 30 1 CJEF CC#CCCCCCCCc1nc2cccc(C)c2[nH]1 587956631 HYQYXMQAGSOBPX-UHFFFAOYSA-N 268.404 4.778 30 1 CJEF CC(C)CNc1ccc2cc(C#N)c3sccc3c2c1 1857535092 WGAGCRHBZMFFCF-UHFFFAOYSA-N 280.396 4.994 30 1 CJEF CCCO/N=C(\C)COc1ccc(Oc2ccccc2)cc1 103286866 UCKVIINUEAPPCZ-XDJHFCHBSA-N 299.370 4.660 30 1 CJEF C=C(COC(=O)C(C)C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1 2356462022 CGWLMHKPUWMGNT-AOIWGVFYSA-N 290.447 4.905 30 1 CJEF CC(=O)CC[C@H]1O[C@]1(C)CCC=C(C)CCC=C(C)C 2356446124 YZNVJVWNDZBBBA-QZTJIDSGSA-N 278.436 4.986 30 1 CJEF C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@@H]1OC1(C)C 29051734 WHJYECILXDIKJA-BSFHNJQISA-N 272.388 4.555 30 1 CJEF CCCCCCCC[C@@H](O)/C=C/c1cccc(C)n1 70463285 CJHRVWHORDDVRJ-TUQDCPSNSA-N 261.409 4.515 30 1 CJEF CC(C)=CCC/C(C)=C/C[C@]1(C)SC(O)=C(C)C1=O 101032013 DTNTXGKXWKOGNH-YHVDPYDOSA-N 280.433 4.933 30 1 CJEF CCO/N=C/CCOc1ccc(Oc2cccc(C)c2)cc1 103283244 VVNORTPFZQGSDM-XDHOZWIPSA-N 299.370 4.579 30 1 CJEF C=CCc1c(CC)nc2cccc3c2c1-c1ccccc1C3=O 587205984 IEOIVNFHGZZTQO-UHFFFAOYSA-N 299.373 4.737 30 1 CJEF CC(=O)C=C(O)[C@@H]1C(C)=CC[C@@H]2C(C)(C)CCC[C@@]12C 2356452954 IYOMABBTSBKXGO-SOLBZPMBSA-N 276.420 4.816 30 1 CJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)C2=C[C@@H](O)[C@@H]1C3 685935709 LTJJRDVXZQTPDM-DSVUEQLOSA-N 286.459 4.866 30 1 CJEF biogenic,in-vitro C[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CC=C[C@]4(C)CC[C@@H]3[C@]21C 2356331196 GDONNNQFENTLQC-ZFRJDGDFSA-N 284.443 4.930 30 1 CJEF C=C(C)[C@H]1CC[C@@]2(C)CC(CNCC)=CC(C)=C2C1 2356367939 GPXMVBDSBWNOCF-WMZOPIPTSA-N 259.437 4.625 30 1 CJEF COc1ccc(/C=C/C=C/C(=O)c2cc(C)sc2C)cc1 653803681 KTAWSCYTUZFCRU-YDFGWWAZSA-N 298.407 4.826 30 1 CJEF Cc1ccc2nc(N/N=C/c3sccc3C)cc(C)c2c1 5553639 YAZYTYCQEMTVJD-VCHYOVAHSA-N 295.411 4.668 30 1 CJEF O=C1C(O)=Cc2c(-c3ccccc3)ccc3cccc1c23 14455486 WQFZXPBMLGMQBO-UHFFFAOYSA-N 272.303 4.602 30 1 CJEF C=CCOc1cc(OCCC=C(C)C)c2ccccc2n1 49111987 ILUJCPFSDYETHY-UHFFFAOYSA-N 283.371 4.535 30 1 CJEF CCCCCCCNc1cc(C)nc2ccc(OC)cc12 49745799 QJAOWUTUVKIBSD-UHFFFAOYSA-N 286.419 4.934 30 1 CJEF O/N=C1\CCC(C2CCCCC2)=C1c1ccc(F)c(F)c1 115050775 NINYMGFIJJKXBK-CAPFRKAQSA-N 291.341 4.923 30 1 CJEF CCCCCCCCCCCCCC[C@H](O)C=O 59789423 BKBDVQVDRVGXKT-INIZCTEOSA-N 256.430 4.637 30 1 CJEF in-vitro,metabolite CCCCCCCCCCCCCCC(=O)C(=O)O 85627225 ZVNHILZUTNYFGT-UHFFFAOYSA-N 270.413 4.731 30 1 CJEF biogenic,in-vitro Cc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586900707 DTRWMYZPROWSNK-UHFFFAOYSA-N 298.345 4.531 30 1 CJEF CC(C)=CCC[C@@]1(C)O[C@@H]1C=CC(C)=CC(=O)c1ccc[nH]1 2356408605 KQQPOPKROBUPQD-RTBURBONSA-N 299.414 4.604 30 1 CJEF C#C[C@@H](O)C=CCCCCC=CC=CC#CCCCCC=C 2356806000 VLYRIXDJTGTRMC-OAQYLSRUSA-N 296.454 4.959 30 1 CJEF O/N=C(\C=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1 84596470 MZWZZVFSLVOTCB-DFMGRHGTSA-N 292.165 4.885 30 1 CJEF O=C1C=C(c2cccc3c2oc2ccccc23)CCC1 12479622 SLEJCVPSXWRGSA-UHFFFAOYSA-N 262.308 4.722 30 3 CJEF CCCCCCCCC=C[C@H](O)CC[C@@H]1CCCC(=O)O1 2356600487 NKPIBBODUUDLIE-IRXDYDNUSA-N 296.451 4.530 30 1 CJEF C=C(C(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@]2(C)C1)C(=O)O 238770511 LMSHDFAHSSPTSG-NXHRZFHOSA-N 274.404 4.736 30 1 CJEF CC[C@H](C)CSC1=C(O)C[C@@H](c2ccccc2)CC1=O 299826887 IJQCNDCYVWXJEL-GXTWGEPZSA-N 290.428 4.682 30 1 CJEF N#Cc1cc2ccc(N3CCCCC3)cc2c2ccccc12 1857590477 SJHNOFHYHWZDFC-UHFFFAOYSA-N 286.378 4.855 30 1 CJEF CC/C=C\C/C=C\C/C=C\CC#CCCCCC(=O)OC 238774861 FEGFXBKBZCJHCW-YSTUJMKBSA-N 288.431 4.972 30 1 CJEF CCCCCCCCC=C[C@@H](O)CC[C@H]1CCCC(=O)O1 2356600486 NKPIBBODUUDLIE-IAGOWNOFSA-N 296.451 4.530 30 1 CJEF CCCCCCCCCC#CCC#CCCCC(=O)O 102182308 MHMJNTYERCHXIG-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF C=CC[C@@H](Nc1ccc(F)cc1F)c1ccc(F)cc1F 103207099 NJTNFMWVKNWTDY-OAHLLOKOSA-N 295.279 4.972 30 1 CJEF Cc1cc(Cl)cc2c([C@@H](C)C#N)c(-c3cccnc3)[nH]c12 587627186 OZOVBETVIPMNTC-NSHDSACASA-N 295.773 4.819 30 1 CJEF CCCCCCCCCC[n+]1ccc2c(O)cccc2c1 653692088 BHGVBAOWKCVFPD-UHFFFAOYSA-O 286.439 4.974 30 1 CJEF CC1=CCC[C@]2(C)C(=O)C=C[C@H](C)[C@@H]2Cc2c(C)coc2C1 2356756500 JWWIAUVNKFJYQZ-VHFSOBRXSA-N 298.426 4.811 30 1 CJEF Nc1ccccc1/N=C/c1ccc(-c2cccc(Cl)c2)o1 13111663 LDOJKHMAROWIRC-RGVLZGJSSA-N 296.757 4.933 30 1 CJEF CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21 17348 POQODJWQWWICOY-UHFFFAOYSA-N 292.357 4.972 30 1 CJEF C=C(CCCC)[C@@H](NC(=O)c1ccccc1)c1ccccc1 40975224 ZIUHJAYXUXYQFQ-LJQANCHMSA-N 293.410 4.904 30 1 CJEF CC/C=C\C=C\C(=O)C/C=C/CCCCCCCC(=O)O 238735575 KWTFJBXQTYIPIU-CLUSJNSVSA-N 292.419 4.840 30 1 CJEF CC(=O)CC/C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C 213438074 NRECYSCADKAJKM-QBZMYZCLSA-N 274.404 4.564 30 1 CJEF N#Cc1ccc2c(C(=O)CCC3CCCCC3)coc2c1 587277892 AJNVCCPRVZKWPE-UHFFFAOYSA-N 281.355 4.848 30 1 CJEF COc1ccc(Cl)cc1C#CCc1cccc(Cl)c1 587898951 UXATXPFZPQHRGJ-UHFFFAOYSA-N 291.177 4.596 30 1 CJEF CCCCCCCCC[C@]1(C)SC(O)=C(C)C1=O 101034780 CPQXTNJMODKPEP-HNNXBMFYSA-N 270.438 4.991 30 1 CJEF CC(C)C1=CC2=C(CC3=CCCC(C)(C)[C@H]3CC2)C(=O)C1=O 2356733551 FSRVLCXFRSBJGH-KRWDZBQOSA-N 298.426 4.564 30 1 CJEF CCCCC/C=C\C/C=C\C/C=C\C[C@@]1(O)C=CC(=O)C1 14440637 IXJAHNXEZHXBHA-UVNABRGSSA-N 288.431 4.666 30 1 CJEF CCCCCCCCC[C@@H]1C[C@@H](O)c2ccc(O)cc2O1 299835744 MOSKLZWFKWUGSO-NVXWUHKLSA-N 292.419 4.717 30 1 CJEF CC1=C2CCc3cc(C(C)C)ccc3[C@@]2(C)CCC1=O 14614493 CELYKPAYUQFPOB-IBGZPJMESA-N 268.400 4.693 30 1 CJEF C[C@H](C#N)c1cccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c1 587187687 JQOQNBXUYVDLSR-SECBINFHSA-N 299.736 4.649 30 1 CJEF CS/C(=C/C#Cc1cccs1)c1cccs1 238764073 VHPZKPDHSJVUTM-KPKJPENVSA-N 262.424 4.565 30 1 CJEF C=CC(C)(C)c1nc2ccc(OCc3ccccc3)cc2[nH]1 587954276 MKYAEDCEWAHYCG-UHFFFAOYSA-N 292.382 4.606 30 1 CJEF C=CC[C@@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520787 BYDGZBXCNPPSDF-BFUOFWGJSA-N 284.399 4.502 30 1 CJEF CC(=O)CC[C@@H]1O[C@]1(C)CCC=C(C)CCC=C(C)C 2356446126 YZNVJVWNDZBBBA-ZWKOTPCHSA-N 278.436 4.986 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cc2[nH]ccc2cc1C 587906990 BKWFIEIJJZZJIK-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(C)cc3)C2)cc1 36382224 BNNGQTLFFLZMTN-GOSISDBHSA-N 292.378 4.534 30 3 CJEF C=CCOc1ccc(Oc2ccc(Cl)cc2)cc1 29335229 IMMBKXVEBBVPGG-UHFFFAOYSA-N 260.720 4.697 30 1 CJEF CCCCCCCC[C@]1(C)SC(O)=C(CC)C1=O 101032505 SEENQUZJYPEDNZ-HNNXBMFYSA-N 270.438 4.991 30 1 CJEF Cc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1C#N 587188032 MXXKRTZTPKOLRK-UHFFFAOYSA-N 283.334 4.563 30 1 CJEF C/C(=N\N=C(c1ccccc1)c1ccccc1)c1ccco1 5445434 JIYSUAQFOYYNCZ-HMMYKYKNSA-N 288.350 4.541 30 3 CJEF CC[C@H](C)CSC1=C(O)C[C@H](c2ccccc2)CC1=O 299826893 IJQCNDCYVWXJEL-JSGCOSHPSA-N 290.428 4.682 30 1 CJEF C[C@H]1CCC/C(=N/Nc2nc(-c3ccccc3)cs2)C1 7350421 TYXGDELQOONTQQ-XHAIIGHRSA-N 285.416 4.788 30 1 CJEF N#CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1 473115267 RCYQMVNTEINOHT-UHFFFAOYSA-N 291.181 4.524 30 1 CJEF CCCCCCCC/C=C/C=C/CCOC(C)=O 59725188 XXIIMWWMOJXDLK-AQASXUMVSA-N 252.398 4.803 30 1 CJEF CCCCCCCCCCCCC(=O)/C=C/C(=O)O 86037103 SWMQZEIJDYTILH-BUHFOSPRSA-N 268.397 4.507 30 1 CJEF CC#CCCCCCCCc1nc2cc(OC)c(C)cc2[nH]1 587956502 DPSNFPIHCBEZFP-UHFFFAOYSA-N 298.430 4.786 30 1 CJEF N#CCCNCc1ccc2ccc3cccc4ccc1c2c34 26473524 ZGCVBHXPQQYQKP-UHFFFAOYSA-N 284.362 4.587 30 1 CJEF C[C@]12C=CC[C@@H]1[C@H]1CCC3=CC(=O)CC[C@]3(C)[C@@H]1CC2 253644701 HNDHDMOSWUAEAW-NNIGNNQHSA-N 270.416 4.684 30 1 CJEF CCCCCCCCCC=CC=CC=CC(=O)O 2356421788 SZQQHKQCCBDXCG-UHFFFAOYSA-N 250.382 4.880 30 1 CJEF C=C(CC#Cc1cc(Cl)ccc1OC)c1ccccc1 587898672 OPFOVCAFUSWAIL-UHFFFAOYSA-N 282.770 4.804 30 1 CJEF CC(=O)C=C1C[C@]2(C)CCC[C@@]2(C)C2=C1CC(C)(C)O2 2356475299 XHMJUNQEHUQUOV-ROUUACIJSA-N 274.404 4.555 30 1 CJEF C=CCOc1cccc(/C=C2/Sc3ccccc3C2=O)c1 2056256 ZCPPZRXTIBIGHN-SFQUDFHCSA-N 294.375 4.581 30 1 CJEF C[C@]12C[C@H]1CC[C@@]1(C)C3=CC[C@](C)([C@H]4CO4)C[C@H]3CC[C@H]21 39155403 XYIJFUAEOWBFQQ-IZSQIBBJSA-N 286.459 4.964 30 1 CJEF CCCCCC#CC/C=C\CCC/C=C/C(=O)N1C=CCC1 238759604 DLSDZMUFLQAJLX-YNMXRFAKSA-N 299.458 4.989 30 1 CJEF CCCCCCC[C@@H](CC=CCCC(=O)OCC)OC 2356720895 MVDSKTZVRJAPQS-INIZCTEOSA-N 284.440 4.652 30 1 CJEF CCCCCC/C=C\CC/C=C/CCOC(C)=O 59725198 UZSWXWOYJAYMAH-YILALFFRSA-N 252.398 4.803 30 1 CJEF COc1ccc(Cl)cc1C#CCc1c(C)cc(C)cc1C 587897952 BNBREWHDYWOKIA-UHFFFAOYSA-N 298.813 4.868 30 1 CJEF CC[C@H]1O[C@H]1CC=CCC=CCCCCCCCC(=O)O 2356557254 HKSDVVJONLXYKL-SJORKVTESA-N 294.435 4.872 30 1 CJEF C[C@@H](C/C=C/C#CC(C)(C)N)Cc1cccc2ccccc12 29484866 KOSBWBBOVPBLGG-BDUNBXCCSA-N 291.438 4.705 30 1 CJEF Clc1cccc(/C=N\c2nsc3ccccc23)c1 3585715 OHLKLNXASMACLD-SXGWCWSVSA-N 272.760 4.700 30 1 CJEF C=C1CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C 6521591 MVAODKJBZLOXDH-XHDPSFHLSA-N 295.220 4.707 30 1 CJEF biogenic CC(/C=C(\O)c1cccnc1)=N\c1cc(C)ccc1Cl 104693089 JHIHMMJYQCPTAQ-UVBYXELTSA-N 286.762 4.735 30 1 CJEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H]4[C@H](C[C@H]12)[C@]4(C=O)C3 143401489 VRDWIHKRSRINBB-AWKFRVKISA-N 286.459 4.844 30 1 CJEF C/C(C(=O)/C=C/c1ccccc1)=C(O)\C=C\c1ccccc1 200285276 MMSJFEVMVCEVKG-MEDNDPPJSA-N 290.362 4.814 30 1 CJEF C=CC(C)(C)c1nc2ccc(Oc3ccccc3)cc2[nH]1 587954209 IPGVHSOHIHINTR-UHFFFAOYSA-N 278.355 4.819 30 1 CJEF CCCCCCCCC1=CC(O)=C2C=CC=C[C@@H]2N1O 2356865424 WKRYWAALFUADRR-INIZCTEOSA-N 275.392 4.632 30 1 CJEF Cc1cc(C#N)sc1-c1ccc2c(c1)C(C)(C)O[C@@H](C)N2 13439638 OHOHBQPNCZKEQK-NSHDSACASA-N 298.411 4.618 30 1 CJEF COc1c(C(=O)/C(C)=C/c2ccccc2)ccc2occc12 14683799 NEHCUOFNXQUQDO-OUKQBFOZSA-N 292.334 4.728 30 1 CJEF CCCCCCCN1CCc2c(c3cc(C)ccc3n2C)C1 71340742 WOTHORAHOVRLDP-UHFFFAOYSA-N 298.474 4.815 30 1 CJEF C=CC[C@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587520798 BYDGZBXCNPPSDF-ORAYPTAESA-N 284.399 4.502 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccccc1C(C)C 587901633 LJRBNBSUTSUCBG-UHFFFAOYSA-N 284.786 4.872 30 1 CJEF C=C1CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]12C 29399077 QXAQEOWEEQDFBE-RDGPPVDQSA-N 266.384 4.885 30 1 CJEF N#Cc1c(N)cccc1Sc1cc(Cl)ccc1Cl 5932909 LBFBNYQFFVTEOH-UHFFFAOYSA-N 295.194 4.598 30 1 CJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)C(=O)C[C@@]32C)O1 238771685 FJWOJBDVJXUBLL-UUKVCBHOSA-N 290.447 4.532 30 1 CJEF Cc1[nH]c2ccc(F)c(Cl)c2c1[C@H]1[C@H](CC#N)C1(C)C 587631198 XLWSZVRDXKNMPU-LKFCYVNXSA-N 290.769 4.922 30 1 CJEF CCCCCCCCn1cc(C[C@H](C)N)c2ccccc21 36187796 NZQKEIAOAZQJFJ-INIZCTEOSA-N 286.463 4.892 30 1 CJEF CSc1ccc(/C(=N\O)c2cccc3ccccc23)cc1 299821917 CLJFSYLNLBSFGQ-VHEBQXMUSA-N 293.391 4.788 30 1 CJEF CCCc1ccc(-c2[nH]c3cccc(F)c3c2C#N)cc1 587636015 XJJMNRXGLGSSQD-UHFFFAOYSA-N 278.330 4.798 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(CC(C)C)c(C#N)c2c1 587641412 IRJMQOJMKAKGAP-LBPRGKRZSA-N 254.377 4.752 30 1 CJEF CCCCCCCCC#CC#CC=CCCCC(=O)OC 2356772752 HTVMYQKUUWKVRO-UHFFFAOYSA-N 288.431 4.643 30 1 CJEF Cc1cccc(C#C[C@@H](C)Sc2cccc(Cl)c2)n1 38147828 QJOYDDMMTZFLSQ-CYBMUJFWSA-N 287.815 4.576 30 1 CJEF CC(C)(C)c1cc(C(=O)CCCC#N)cc2c1OCC2(C)C 45369365 ZGPHESARQYAORL-UHFFFAOYSA-N 299.414 4.531 30 1 CJEF CCCCCCCC/C=C\C=C\CCOC(C)=O 59725195 XXIIMWWMOJXDLK-JPYSRSMKSA-N 252.398 4.803 30 1 CJEF C=CCC(C)(C)c1nc2cc3ccccc3cc2[nH]1 587954230 JUEDHPSGUVDOPD-UHFFFAOYSA-N 250.345 4.570 30 1 CJEF C/C(=C\CC[C@@H](C)O)CCC/C(C)=C/C(=O)CC(C)C 14511669 HXSDZVQOGYNJMZ-KOCIXHNPSA-N 280.452 4.826 30 1 CJEF CC1=CC(=O)C[C@](C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1 14711476 WHZFYNOZQWGAQX-FHLIZLRMSA-N 276.420 4.801 30 1 CJEF CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(C)(C)CCC1 27561640 XJDWNAKSTIPXAY-NTUHNPAUSA-N 294.394 4.819 30 1 CJEF CC1=CC(=O)C[C@@](C)(CC[C@]2(C)C(C)=CCC[C@H]2C)O1 34057399 WHZFYNOZQWGAQX-ZTFGCOKTSA-N 276.420 4.801 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C)[nH]c2c1 587907257 HOGNFQSTAYDNBB-UHFFFAOYSA-N 295.769 4.538 30 1 CJEF C=C=CCC=C1C(=O)OC[C@H]2C(=C)CCC=C(C)CC[C@@H]12 2356630035 ZKTXRYFCRZYTQK-WMZOPIPTSA-N 284.399 4.510 30 1 CJEF C/C(=C\c1ccccc1)C(=O)c1c(C)cc(C)cc1C 5811334 UYTGLHFANVAMML-FOWTUZBSSA-N 264.368 4.898 30 1 CJEF C=C1C(=O)c2ccccc2O[C@@H]1c1ccc2ccccc2c1 26011815 HYUDDGBINZIXFP-FQEVSTJZSA-N 286.330 4.712 30 1 CJEF CCCCCCCCCCNc1cc(C)nc2ccnn12 169317415 LHZZFTJURFOTMA-UHFFFAOYSA-N 288.439 4.590 30 1 CJEF Cc1ccc2ccccc2c1-c1nc2ccc(C#N)cc2[nH]1 586883033 FTCGDHPFZDJJTK-UHFFFAOYSA-N 283.334 4.563 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(N=[N+]=[N-])c(C)c1 587902341 RNWWYUJMPKBWMC-UHFFFAOYSA-N 297.745 4.999 30 1 CJEF CC1=C(C)[C@@]2(C=CC(=CBr)CC2)[C@@H](C)CC1=O 2356394870 ICLLHKVVFGZVON-ZUZCIYMTSA-N 295.220 4.547 30 1 CJEF CCCCCCCCCCC[C@H](/C=C/C(=O)O)CCCO 85510660 VHPQTAYDLZWTOV-ZWKQNVPVSA-N 298.467 4.937 30 1 CJEF biogenic,in-vitro C#C[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253646501 PEDOANPCVNSBNY-BZBAJPEXSA-N 298.470 4.560 30 1 CJEF C=C(C(=C)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@]2(C)C1)C(=O)O 2356399954 LMSHDFAHSSPTSG-BPQIPLTHSA-N 274.404 4.736 30 1 CJEF CCC1C/C(=C/c2ccco2)C(=O)/C(=C/c2ccco2)C1 13483256 ZNEVIDKDZYOZIM-KMUHKHSISA-N 282.339 4.729 30 1 CJEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)cc1 13485445 KCPHPAFKVWQDHT-UHFFFAOYSA-N 296.366 4.650 30 1 CJEF CCCCCCCCCC(=O)OCCc1ccc(O)cc1 142987059 CZQAPWGAAIIBGA-UHFFFAOYSA-N 292.419 4.619 30 1 CJEF CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)C(C)=C(C)C1=O 196119906 WAGFVZIDVBHCMN-JLHYYAGUSA-N 286.415 4.874 30 1 CJEF C=CCCCCCCCCc1nc(-c2cccc(O)c2)n[nH]1 1857633337 RRDRJNAKUONJIU-UHFFFAOYSA-N 299.418 4.637 30 1 CJEF CCCCCCCCCCCCNC(=O)NCC(C)C 59895015 HGTRBFPUIYNGIF-UHFFFAOYSA-N 284.488 4.863 30 1 CJEF C[C@H](C=O)C1=C2C(C)(C)[C@H]3CC[C@@]2(C3)C(C)(C)CC1 59778712 UZEYTOTWRRZDNB-VBHSOAQHSA-N 260.421 4.764 30 1 CJEF in-vitro C=C1[C@H]2CC[C@@](C(=O)CCc3ccccc3)(C2)C1(C)C 2356354586 NARPGYKBWFJVGU-LPHOPBHVSA-N 268.400 4.571 30 1 CJEF CCCCCC#CCCCCCCCCC(=O)O 33822197 RRBRZNZKFJVWNW-UHFFFAOYSA-N 252.398 4.776 30 1 CJEF C=C[C@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]24C[C@H]4CC[C@@]3(C)CO)C1 238789872 UCEUIXXYXCUUSN-JIFZMYKYSA-N 286.459 4.724 30 1 CJEF C=C(C)[C@@H]1CC[C@@]2(C)CC(CNCC)=CC(C)=C2C1 85550198 GPXMVBDSBWNOCF-AEFFLSMTSA-N 259.437 4.625 30 1 CJEF biogenic,in-vitro C/C1=C\CC(=O)/C(C)=C/[C@H]2[C@H](CCCCC(=O)C1)C2(C)C 238788617 YAAKWFANWALQEW-XGXDOIJOSA-N 288.431 4.644 30 1 CJEF C=CCc1cccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587187830 LTUVVXHSZJHSKQ-CYBMUJFWSA-N 287.366 4.585 30 1 CJEF O/N=C/CCCCCCCCCCCc1cccnc1 14684166 IGOSKNIPQOVTBX-XDJHFCHBSA-N 276.424 4.985 30 1 CJEF C=C1CCC[C@@H]2[C@@](C)(CC[C@H](C)O)[C@H](C)CC[C@@]12C 39043965 FARISRBLIXKVBH-FPSMNIFISA-N 264.453 4.946 30 1 CJEF CCCCCCCCn1cnc2c(N)nc3ccccc3c21 43481887 FFECIKZYSYNVKX-UHFFFAOYSA-N 296.418 4.527 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(-c3cc(C)on3)c(C#N)c2c1 587644363 WFJQEPOEWCBMLM-JTQLQIEISA-N 279.343 4.517 30 1 CJEF C=CCc1cccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587187833 LTUVVXHSZJHSKQ-ZDUSSCGKSA-N 287.366 4.585 30 1 CJEF CC[C@@H](C)c1ccc2[nH]c(-c3ccncc3)c(C#N)c2c1 587643735 JBZXOQSDTCNEGO-GFCCVEGCSA-N 275.355 4.615 30 1 CJEF CCCC#CC#CC/C=C\CCCCCCCC(=O)O 38789103 FCCQJXSEMADYEB-KTKRTIGZSA-N 274.404 4.555 30 1 CJEF CCCCCCCCCN[C@@H]1CCc2ccc(O)cc2C1 42965652 VGHVMXIQJKUVSS-GOSISDBHSA-N 289.463 4.590 30 1 CJEF CCC(C)(C)c1[nH]c2ccc(F)c(Cl)c2c1C#N 587631005 UJLRHTGVGJRMOM-UHFFFAOYSA-N 264.731 4.520 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc2c1CC(C)=C2 587911558 VSSKDFFUMZWSJH-UHFFFAOYSA-N 294.781 4.708 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@H]2CC[C@@H]1C3 28641863 TUJQVRFWMWRMIO-WMDIELAYSA-N 288.475 4.948 30 1 CJEF in-vitro C=C1C[C@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO)[C@@H]2CC[C@@H]1C3 100780667 TUJQVRFWMWRMIO-JZCOGDJRSA-N 288.475 4.948 30 1 CJEF endogenous,in-man CCCCCCCCC[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1 2356838251 LRKXDIHJVKQTHF-IKGGRYGDSA-N 279.468 4.617 30 1 CJEF CCCCCCCC(=O)C(=O)CCCCCCC 72106764 CWRWTVQQOXCDEU-UHFFFAOYSA-N 254.414 4.846 30 1 CJEF Cc1ccc2nc(-c3c[nH]c4ccccc34)c(C#N)cc2c1 73280492 QBASNQGENGKGSO-UHFFFAOYSA-N 283.334 4.563 30 1 CJEF CCCCCCCCCC[n+]1cccc2cc(O)ccc21 196092638 SYNBRIZBXNSKFY-UHFFFAOYSA-O 286.439 4.974 30 1 CJEF C=C(C)Cc1c(C)nc2cccc3c2c1-c1ccccc1C3=O 587205532 BOJRNNZEYWHGHI-UHFFFAOYSA-N 299.373 4.873 30 1 CJEF N#Cc1c(/N=C\c2cccs2)sc2c1CCCCC2 100445352 QLBWWLSFFUHUJQ-YVLHZVERSA-N 286.425 4.701 30 1 CJEF C=CCn1c(O)c(/N=N/c2ccccc2O)c2ccccc21 36389222 BGWLQENWEYEDFQ-VHEBQXMUSA-N 293.326 4.654 30 1 CJEF C=C[C@H](C)/C=C\CCCCCCCCOC(C)=O 59725162 ASUUBOCEHJFFRV-HVCHUGMYSA-N 252.398 4.659 30 1 CJEF COc1ccc(Cl)cc1C#Cc1cccc(N=[N+]=[N-])c1 587905503 XHEAOTWNMZBJQY-UHFFFAOYSA-N 283.718 4.690 30 1 CJEF C=CCCCCCCCCCC=C1C(=O)OC(=C)[C@@H]1OC 2356483365 ZLIYHAIWQBHWRO-KRWDZBQOSA-N 292.419 4.695 30 1 CJEF CC(C)c1ccc(/C(Cl)=N/Nc2ccccc2)cc1 27619827 IWKBBLUFXRAPAK-MNDPQUGUSA-N 272.779 4.823 30 1 CJEF CN(C/C=C/C#CC(C)(C)C)Cc1ccc2sccc2c1 27858589 GSQNRXBKKDPXEX-FNORWQNLSA-N 297.467 4.939 30 1 CJEF C=CCOC1=CC(=O)S[C@]1(C)CCCCCCCC 43450656 LGBANOWEYSLLPV-MRXNPFEDSA-N 282.449 4.856 30 1 CJEF C=CCc1cc(-c2ccc(OC)c(CC=C)c2)ccc1O 84587764 QJDJRJTTYZJPND-UHFFFAOYSA-N 280.367 4.525 30 1 CJEF C=C1CC[C@@H]2[C@@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@]12C 253698612 QXAQEOWEEQDFBE-WJFTUGDTSA-N 266.384 4.885 30 1 CJEF C=C[C@H](/C=C/c1ccc(F)cc1)c1ccc(F)cc1 43491369 LETXZDJNZVXSCP-BOTMBNHJSA-N 256.295 4.948 30 1 CJEF C[C@@H](C#N)c1cccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c1 587188526 RXKGBOCLLITBHY-VIFPVBQESA-N 299.736 4.649 30 1 CJEF N#Cc1ccc2c(C(=O)CCCc3ccccc3)coc2c1 587278077 CWWQJOLSQBUGGG-UHFFFAOYSA-N 289.334 4.510 30 1 CJEF CC(=O)C=C[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 2356657348 BWBJEVOKFXFEAU-VDHUWJSZSA-N 260.421 4.930 30 1 CJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@]3(C)C(=C)[C@@H](O)C[C@@H]32)C1 2356808593 YZDBEYCEEJUJKS-PXRSPZQOSA-N 274.448 4.722 30 1 CJEF CCC#CCC#CCCCCCCCCCCC(=O)O 33822215 VSLXDLSYRQJCDS-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCCCC[C@@]12O[C@@H]1CC[C@H]2OCc1ccccc1Cl 103289043 MODVOZROLCUPOG-ZACQAIPSSA-N 294.822 4.737 30 1 CJEF C=CCc1ccc(O)c(-c2ccc(O)c(C=CC)c2)c1 2356481338 MHZPQXNOHIORFI-UHFFFAOYSA-N 266.340 4.526 30 1 CJEF C=C1C[C@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@H]1[C@H]3O 238785895 RXZQOMQVGFBYBB-WGEZERDCSA-N 288.475 4.946 30 1 CJEF C=C1C[C@@]23CC[C@@H]4[C@H](CCC[C@]4(C)C(=O)O)[C@H]2CC[C@H]1C3 2356739069 ZFBVOUPLTLXCKQ-HRWPHDMVSA-N 288.431 4.650 30 1 CJEF O=C1/C(=C/c2ccccc2)CCC/C1=C\c1cccc(O)c1 1857640576 ZTABPZFCKGERDT-PWDIZTEBSA-N 290.362 4.612 30 1 CJEF CCCCCCCCCC[n+]1cccc(Br)c1 1668840 BXPVCDVLBBMPKH-UHFFFAOYSA-N 299.276 4.877 30 1 CJEF CCCCCC=CC[C@@H]1C=CC(=O)[C@H]1CC=CCCCN 2356803274 WWUHSCMZRGPSAD-MSOLQXFVSA-N 289.463 4.570 30 1 CJEF CCCCCCCCCC[C@]1(C(=O)OCC)OC1(C)C 43242421 BRFSGNRFXAYMJS-QGZVFWFLSA-N 284.440 4.628 30 1 CJEF CCCCCCCCc1ccc(-c2cnc(N)cn2)cc1 73198821 ZZJJILDCWWJUDT-UHFFFAOYSA-N 283.419 4.629 30 1 CJEF CCCCCCCCCCCC#CCCC#CC(=O)O 102182270 HWFDGMJFXCTDJG-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF N#Cc1ccccc1-c1ccc(CNc2ccccc2)cc1 486523437 YHVIUICNKRVEBZ-UHFFFAOYSA-N 284.362 4.837 30 1 CJEF CC[C@H](C)c1ccc2[nH]c([C@H]3C[C@H]3C)c(C#N)c2c1 587642028 IVCIUULYXPBGCN-LOWVWBTDSA-N 252.361 4.676 30 1 CJEF O=C(/C=C/c1cccc(F)c1)c1ccc2ccccc2c1O 1857579242 VAVNCPOVEPWQHT-DHZHZOJOSA-N 292.309 4.581 30 1 CJEF CCCCCCCCCSc1nc(N)cc(Cl)n1 43362173 USSBXQHYJWYTSI-UHFFFAOYSA-N 287.860 4.555 30 1 CJEF O=C1/C(=C\N=N\c2cccc(Cl)c2)Nc2ccccc21 49114079 HNUILENJPKTQAE-DJGRXSLVSA-N 283.718 4.574 30 1 CJEF C=CCc1cccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12 587168016 CUDFDRLSWFHEED-LBPRGKRZSA-N 296.345 4.571 30 1 CJEF C=C1CC[C@@H]2[C@@H]1[C@@H]1[C@H]([C@@H](C)CC=CC(C)(C)O)CC[C@]12C 2356401523 IFXAVIPHXWKIGJ-GFTCLSJWSA-N 288.475 4.968 30 1 CJEF C(=N/OCc1ccccc1)\c1ccccc1-c1ccccc1 72180442 NHWLYUCXFIHYHE-RCCKNPSSSA-N 287.362 4.904 30 1 CJEF CCCCCCCCCCCCCC[C@@](C)(O)CO 102186240 BGKYMSPWHCZNLU-QGZVFWFLSA-N 272.473 4.821 30 1 CJEF CCOc1ccc2cc(/C(=N/O)C3CCCCC3)ccc2c1 102903484 OFUCQULANKQDSO-FMQUCBEESA-N 297.398 4.997 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(C(F)(F)F)c(C#N)c2c1 587643021 YDWCKRVZJRIEFQ-QMMMGPOBSA-N 266.266 4.572 30 1 CJEF CC(C)=CCC[C@]1(C)O[C@@H]1C=CC(C)=CC(=O)c1ccc[nH]1 2356408602 KQQPOPKROBUPQD-MOPGFXCFSA-N 299.414 4.604 30 1 CJEF CCCCCCCCCCCCCC(=O)CC(=O)O 32838982 ASICPMTWQSESKX-UHFFFAOYSA-N 270.413 4.731 30 1 CJEF endogenous,in-man COc1ccc(-c2[nH]c3cccc(F)c3c2[C@H](C)C#N)cc1 587634740 DDCXYVCHMGCJPS-LLVKDONJSA-N 294.329 4.610 30 1 CJEF COc1ccccc1/N=C/c1sc2ccccc2c1S 2283396 YAJAWSYJUSMJMC-LICLKQGHSA-N 299.420 4.949 30 1 CJEF CCCc1cc(C(C)=O)c(Cl)cc1OCCCCC#N 13650595 CQVWSUMMAUBWTN-UHFFFAOYSA-N 293.794 4.568 30 1 CJEF O=C(/C=C/c1ccccc1)CCCCc1ccccc1 215709307 XMNZHMODTJQZBP-FOCLMDBBSA-N 264.368 4.682 30 1 CJEF CCCCCCCCn1nc2ccccc2c1OCC 299834448 JESAMYZHBQQFKU-UHFFFAOYSA-N 274.408 4.796 30 1 CJEF CCCCCCCCC[C@H]1C[C@@H](O)c2ccc(O)cc2O1 299835742 MOSKLZWFKWUGSO-DOTOQJQBSA-N 292.419 4.717 30 1 CJEF CCCCCCCCC=CC#CC#CCCCC(=O)O 2356611041 HNHFXIBUWYZZML-UHFFFAOYSA-N 274.404 4.555 30 1 CJEF CCCC/C=C\C#CC#CCCCCCCCC(=O)O 33822222 ACHMRCSARDWYGC-WAYWQWQTSA-N 274.404 4.555 30 1 CJEF CCCCCC/C=C/c1cc(=O)c2ccccc2n1C 66102700 FOUSDUDXEQKISN-DHZHZOJOSA-N 269.388 4.522 30 1 CJEF CC(=O)C=C1C[C@]2(C)CCC[C@]2(C)C2=C1CC(C)(C)O2 2356475300 XHMJUNQEHUQUOV-ZWKOTPCHSA-N 274.404 4.555 30 1 CJEF C=C(C(=O)O)[C@H]1O[C@@H]1CCCCC=C(C)CCCCCC 2356649000 WSCIWZRMZZZKRD-IAGOWNOFSA-N 294.435 4.872 30 1 CJEF C=CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C 29308159 VJDYOAFPEYVCFV-DVAVMXAFSA-N 277.452 4.644 30 1 CJEF C=C1CC[C@@H](C(C)C)CC/C(C)=C\C[C@@H]1OC(C)=O 15255407 FTCTVPBWXZHKFR-SYRBMCIYSA-N 264.409 4.657 30 1 CJEF O=C1C(Cl)=C(CC2CCCCC2)C(=O)c2ccccc21 26815901 SPPWJQHJHOHHFS-UHFFFAOYSA-N 288.774 4.529 30 1 CJEF CCCCCCCCCC(=O)[C@@H](O)c1cc(F)ccc1F 73196026 IOYJDXYAWHQASN-KRWDZBQOSA-N 298.373 4.708 30 1 CJEF COc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1 20237247 JQNSVUIKOBFNPM-WOJGMQOQSA-N 297.379 4.756 30 1 CJEF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@]12CO2 36461072 PEMYIFUEEPSNGJ-QRVBRYPASA-N 270.416 4.583 30 1 CJEF C=C(CCCCCCC)C(=O)Nc1cc(Cl)ccc1O 44118695 LRRLWYSDZQOHCD-UHFFFAOYSA-N 295.810 4.901 30 1 CJEF C=C(C(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(C)C1)C(=O)O 2356399955 LMSHDFAHSSPTSG-KBAYOESNSA-N 274.404 4.736 30 1 CJEF N#CCCCc1cnc2c3ccccc3[nH]c3cccc1c32 29336819 QRPJOTCSWYSNTK-UHFFFAOYSA-N 285.350 4.716 30 1 CJEF CCCCCC/C=C\C/C=C\[C@H](O)COC(=O)CCCC 238786264 ZCHJDPZFFPJKEN-WWXBLJJISA-N 296.451 4.554 30 1 CJEF C=CCC[C@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3 587527194 YXOYQBAZDDKOBT-LJQANCHMSA-N 284.399 4.646 30 1 CJEF O=C1C(=Cc2ccc(Cl)cc2)CCc2ccccc21 1857623068 OWFGMURBYHPNJK-UHFFFAOYSA-N 268.743 4.553 30 1 CJEF CC[C@H](C)c1ccc2[nH]c([C@@H]3C[C@@H]3C)c(C#N)c2c1 587642025 IVCIUULYXPBGCN-GMXVVIOVSA-N 252.361 4.676 30 1 CJEF N#Cc1cccc([C@H]2c3ccccc3O[C@@H]2c2ccccc2)c1 1857631447 LWXIEKAEQKUOJS-LEWJYISDSA-N 297.357 4.824 30 1 CJEF CC#CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C 29315715 ZSCQKDZKXCGXKL-OKKWZALZSA-N 290.447 4.908 30 1 CJEF CCCCCCCCC/C=C\C(=O)N1CCCCC1 214557048 VTWDGOQFLZYOQR-KAMYIIQDSA-N 265.441 4.696 30 1 CJEF in-vitro C=C[C@@](O)(C/C=C\CCC(=O)O)CCCCCCCCC 85915913 IPASPKBXTIYIHC-GFBZKKKVSA-N 296.451 4.855 30 1 CJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1 100398934 MCZURCFTODZAMN-CQSZACIVSA-N 296.391 4.695 30 1 CJEF CCCCC[C@@H]1O[C@@H]1CC#CCCCCCCCC(=O)O 28537558 YTGGYZJMQYKCSN-DLBZAZTESA-N 294.435 4.543 30 1 CJEF C=C[C@](C)(CCC=CCCC=C(C)C)OC(C)=O 2356330691 OXQJDWZQDFSBHW-MRXNPFEDSA-N 250.382 4.577 30 1 CJEF CCCCCCCC[C@@H](C)[C@@]1(C)SC(=O)[C@@H](C)C1=O 53262216 LJSFNLIYIRWKNY-DVOMOZLQSA-N 284.465 4.610 30 1 CJEF N#Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1 101644632 HAPUJLSUPIOQMA-KTKRTIGZSA-N 295.345 4.710 30 1 CJEF COc1ccc(C(=O)/C=C/C=C/c2ccc(Cl)cc2)cc1 205859140 RVKSYROVXJPOGG-ZUVMSYQZSA-N 298.769 4.801 30 1 CJEF CCCCCCCCC=CC=CC(=O)NCC(C)C 2356671405 YFVXJVUOUCABDU-UHFFFAOYSA-N 265.441 4.622 30 1 CJEF CCCCCC/C=C/CCc1ccc2c(c1)OCO2 85947838 HXYRBIRWCCUTRJ-BQYQJAHWSA-N 260.377 4.875 30 1 CJEF N#Cc1c(-c2cccc(F)c2)[nH]c2ccc(F)c(Cl)c12 587628752 AFYCKAGELQUVNC-UHFFFAOYSA-N 288.684 4.638 30 1 CJEF CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 4792306 NZTFLOLPHTVOCO-NTEUORMPSA-N 280.367 4.762 30 1 CJEF c1ccc(C[P+]2(c3ccccc3)CCCCC2)cc1 73388418 LYYCQYCHYCOSPB-UHFFFAOYSA-N 269.348 4.714 30 1 CJEF CCCCCCCCC#CCCC#CCCCC(=O)O 102182313 HWCVHTFNKLJJOX-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCC(CC)Cc1ccc(OCC/C=N/OC(C)C)cc1 103183647 UBKGNBOWTBTLLM-XDHOZWIPSA-N 291.435 4.845 30 1 CJEF C[C@@H](C#N)c1c(-c2ccccc2)[nH]c2cccc(F)c12 587635149 HRDXDPGTRSRSBY-NSHDSACASA-N 264.303 4.601 30 1 CJEF CCCCCC/C=C/Cc1c(C)c(=O)c2ccccc2n1O 1892642 HMCYNESTDVUAKN-CMDGGOBGSA-N 299.414 4.616 30 1 CJEF CCCN(CCC)[C@H]1CC=C(C#Cc2ccccc2)CC1 13805520 QQFDMLZEFWKHHH-FQEVSTJZSA-N 281.443 4.639 30 1 CJEF in-vivo CCCCCCCCC12C[C@H]3CC(C[C@@H](C3)C1)[C@@H]2N 101147939 IHTCXHKKPBPLRS-VHVZWYKPSA-N 263.469 4.891 30 1 CJEF O=CCCCc1[nH]c2cccc(F)c2c1-c1ccc(F)cc1 587634608 MIHWKYRHJOHYPS-UHFFFAOYSA-N 299.320 4.635 30 1 CJEF CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21 7444 PDEIPQPDODOWPI-UHFFFAOYSA-N 274.367 4.833 30 1 CJEF CC(C)=NNc1nc(-c2ccc3ccccc3c2)cs1 169330785 IQQVLVNXSFXNHA-UHFFFAOYSA-N 281.384 4.771 30 1 CJEF C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)CC)C[C@H]1C(=C)C 299831598 CXRCRNACMSMMKE-SOLBZPMBSA-N 276.420 4.681 30 1 CJEF CCCCCCCCC[C@@H]1C[C@H](O)c2ccc(O)cc2O1 299835748 MOSKLZWFKWUGSO-WBVHZDCISA-N 292.419 4.717 30 1 CJEF COc1ccc(Cl)cc1C#CCc1ccc2occc2c1 587898809 QVGQLQYFYIZXPY-UHFFFAOYSA-N 296.753 4.689 30 1 CJEF C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)[C@@]2(C)C=CC=C(C)C 2356329511 GLLZWOVANORREE-NADOGSGZSA-N 286.459 4.888 30 1 CJEF C=C1C=CC(C)(C)CCCC(COC(C)=O)=CCC1 2356377648 HWITYWPWCVYIDA-UHFFFAOYSA-N 262.393 4.579 30 1 CJEF CC[C@H](C)c1ccc2[nH]c(C(C)(C)C)c(C#N)c2c1 587640921 GPENPHJHFMQFBK-NSHDSACASA-N 254.377 4.851 30 1 CJEF C=C1CC[C@H]([C@](C)(O)C=CC=C(C)C)[C@@H]2[C@@H]3[C@H](C)CC[C@]123 2356385436 NPELRQFWDFHFSE-YJKDXWGCSA-N 286.459 4.888 30 1 CJEF CCCCCCCCCc1cc(=O)c2ccc(O)cc2o1 1622626 LZGSPEQXACEODB-UHFFFAOYSA-N 288.387 4.792 30 1 CJEF C[C@@H](C/C=C/C#CC(C)(C)O)Cc1cccc2ccccc12 29484872 WWQQIZQFYHPLCI-BDUNBXCCSA-N 292.422 4.739 30 1 CJEF C=C1CC[C@H]2[C@H]3C=Cc4cc(O)ccc4[C@@H]3CC[C@@]12C 34316689 QXAQEOWEEQDFBE-VJANTYMQSA-N 266.384 4.885 30 1 CJEF Clc1cccc(/C=N\C=N\c2cccc(Cl)c2)c1 101464216 IVDUVYRBLGSJAO-BUOZRGFLSA-N 277.154 4.772 30 1 CJEF Cc1cccc(-c2ccc(C#N)c(C(F)(F)F)c2)c1 28825058 XIEOJGJJVDAFFZ-UHFFFAOYSA-N 261.246 4.553 30 1 CJEF C=C[C@]1(C(C)C)NCCc2cc(-c3ccccc3)ccc21 962673293 YECXWSLHASGBCM-HXUWFJFHSA-N 277.411 4.537 30 1 CJEF CCCCC[C@H]1O[C@@H]1CCCCCCC=CC=CC(=O)O 2356866807 VOYQBHLXQQYUDZ-IAGOWNOFSA-N 294.435 4.872 30 1 CJEF CCCCCCCCCCC#CCCC#CCC(=O)O 102182280 BXKXNRAEEDHUMI-UHFFFAOYSA-N 276.420 4.779 30 1 CJEF CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\OCC)C1 27406773 MOKGSNQUTJKPDX-RUNIHZNKSA-N 292.467 4.534 30 1 CJEF CCCCCCCNC(=O)Nc1ccc(C)c(Cl)c1 72116964 UYGIWPKSRQBYKC-UHFFFAOYSA-N 282.815 4.740 30 1 CJEF C=CCc1ccc(O)c(-c2ccc(O)c(/C=C/C)c2)c1 43011338 MHZPQXNOHIORFI-GQCTYLIASA-N 266.340 4.526 30 1 CJEF Cc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)o1 473087626 GAUYCHQOFJSARR-NTCAYCPXSA-N 294.350 4.850 30 1 CJEF CCCCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1 1731289 UQEZFSBOXDPODJ-ISLYRVAYSA-N 291.395 4.676 30 1 CJEF O=C1/C(=C/C=C/c2ccc(Cl)cc2)COc2ccccc21 82149456 PTXOCWLNFFHCOV-ORRXZRLISA-N 296.753 4.555 30 1 CJEF CCCc1ccc(-c2[nH]c3cc(F)ccc3c2C#N)cc1 587635179 HYTNYUCODVUDGJ-UHFFFAOYSA-N 278.330 4.798 30 1 CJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C)c1C 587915300 OBTGZFBEQHLZCS-UHFFFAOYSA-N 288.749 4.504 30 1 CJEF C=CCO[C@H](/C=C/c1ccccc1)C[Si](C)(C)C 195347099 DHPLSCAAKYVAFR-LPQFERQCSA-N 260.453 4.609 30 1 CJEF C=CCc1cccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12 587149008 CLGGTKOTILHFKS-CSKARUKUSA-N 296.320 4.740 30 1 CJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3C[C@H](O)C(=C)[C@@]3(C)CC[C@@H]2C1 2356808595 YZDBEYCEEJUJKS-RWLNFDPSSA-N 274.448 4.722 30 1 CJEF Cc1ccc(Cl)cc1N/C(S)=N/[C@H](C)C(C)(C)C 13933757 SPLLAXVPULIBTL-SNVBAGLBSA-N 284.856 4.781 30 1 CJEF CCCCCC[C@@H](O)C#CCCCCCCCCC(=O)O 33822309 JPDJPWVEHMJDNA-QGZVFWFLSA-N 296.451 4.527 30 1 CJEF C[C@H](CC=O)CC[C@H]1CCC[C@H]2[C@@](C)(C=O)CCC[C@]12C 238753193 HZJUAISQGQOVPH-ZWJWXYIHSA-N 292.463 4.803 30 1 CJEF C=CCc1cccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12 587162969 YQVSEZPOVAFIKL-CVEARBPZSA-N 292.357 4.702 30 1 CJEF C=C=CCC=C1C(=O)OC[C@@H]2C(=C)CCC=C(C)CC[C@H]12 2356630034 ZKTXRYFCRZYTQK-SJLPKXTDSA-N 284.399 4.510 30 1 CJEF C[C@@]1(C=O)CCC[C@]2(C)[C@H]3C[C@H]4[C@H]5C[C@]3(CC[C@@H]12)C[C@]45C 100781212 KHSBNJXREDZLMJ-FQBPZLHKSA-N 286.459 4.844 30 1 CJEF endogenous,in-man Cc1cc(Cl)ccc1C#Cc1nc2ccc(C)c(C)c2[nH]1 587067383 XFPRUIICLKGSNR-UHFFFAOYSA-N 294.785 4.541 30 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