smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(C)COc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95561359 SEHAXQBMJJOBNV-HNNXBMFYSA-N 340.423 4.533 30 1 EJEF Cc1c(-c2nc3cccc(C#N)c3[nH]2)cc(-c2ccc(F)cc2)n1C 587166666 ZSIMYDZXHXLMDB-UHFFFAOYSA-N 330.366 4.555 30 1 EJEF Cc1ccccc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587507085 RKKHECUOQOLEMO-QFIPXVFZSA-N 331.415 4.648 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H]2CCCCO2)cc1 587908218 WJXVLONNDIQXMG-HXUWFJFHSA-N 342.822 4.654 30 1 EJEF C=C1C[C@H](OC(C)=O)[C@@H](Br)C(C)(C)[C@@]12CC=C(C)CC2 14860803 NQXXGYWRUKNVOU-ZMSDIMECSA-N 341.289 4.784 30 1 EJEF biogenic N#C[C@@H](Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1 103260308 IFIVASPKNKHAGJ-HXUWFJFHSA-N 330.387 4.648 30 1 EJEF C(#Cc1cc(-c2nc3ccc4ncccc4c3[nH]2)co1)c1ccccc1 586902050 UCBWNBWDYUNAOZ-UHFFFAOYSA-N 335.366 4.771 30 1 EJEF Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1Br 587278818 MBOPFWKHVBCAFN-UHFFFAOYSA-N 340.176 4.606 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(NC(C)C)c1 587909000 HIXXDPZRBYHFAS-UHFFFAOYSA-N 335.234 4.617 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ncccc1OCc1ccccc1 587913406 SWTCBCFZTCCDEX-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@]2(O)C(=O)C=C3C=CC[C@@H]3[C@H]2C=C1C 2356416791 GRTGLCHTLKJYRN-IIZPIQPGSA-N 342.479 4.638 30 1 EJEF C#CCOC(=O)Nc1ccc(C)c(-c2nc3cc(Cl)ccc3o2)c1 29231538 VIOGXLRVTMWCOF-UHFFFAOYSA-N 340.766 4.638 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4Cc5ccccc5C4)C3)c2c1 38782805 SPEVEIVWUILDIP-QFBILLFUSA-N 327.431 4.691 30 1 EJEF N#Cc1ccccc1N[C@H](C#N)c1ccccc1OCc1ccccc1 103260312 CQCMHDHLQSRMLR-OAQYLSRUSA-N 339.398 4.814 30 1 EJEF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)s1 587015151 YQPHUGNJJZUWRC-VIFPVBQESA-N 346.843 4.617 30 1 EJEF Cc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1C#N 587188744 UIBVMJKCTBXSIW-UHFFFAOYSA-N 337.382 4.641 30 1 EJEF C=CCC(C)(C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817991 GCLJMTUUBVRTMC-BONVTDFDSA-N 326.253 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)c2ccccc2)cc1 587905743 GYEQNUNTVJTFTH-JOCHJYFZSA-N 348.829 4.830 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2ccc3cccnc3c2n1 587913430 UPLQDOMRHPNBQM-UHFFFAOYSA-N 344.801 4.845 30 1 EJEF CC(=O)c1c(C)[nH]c(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c1C 587625805 MLXYXWWWULBUGZ-UHFFFAOYSA-N 325.799 4.816 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c1CCC2=O 587911024 FFXNXRYTWGONDZ-UHFFFAOYSA-N 331.198 4.531 30 1 EJEF C#C[C@@H](O)C=CCCCCCCCCCCC=C[C@@H](C#C)OC(C)=O 2356335926 HEFOAGVZRBHVPE-FGZHOGPDSA-N 344.495 4.559 30 1 EJEF CC1CCC(/N=C(\O)[C@]2(C)CCC(=O)N2[C@H](C)c2ccccc2)CC1 218825 ORSBWDMTQKFRKL-BFTBYMMWSA-N 342.483 4.664 30 1 EJEF CCCCCCCCCc1cccc([C@H]2N[C@H](C(=O)O)CS2)c1 43393880 MVUHWGBCNOCPCB-ROUUACIJSA-N 335.513 4.768 30 1 EJEF N#Cc1ccccc1SCc1nc2cccc(C(F)(F)F)c2[nH]1 586964399 CLNRMRHZLKVQON-UHFFFAOYSA-N 333.338 4.746 30 1 EJEF CCN[C@@H](CC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905729 GESVRXDWBDCDKT-IBGZPJMESA-N 327.855 4.809 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c2cnccc12 587911603 WUSGZLFVDPYJSF-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(C(=O)/C=C/c2ccc(O)c(CC=C(C)C)c2)c(O)c1 28653759 FOQNOMKCXDDQLF-IZZDOVSWSA-N 338.403 4.511 30 1 EJEF CC(C)C1=CC2=C(O)C(O)=C3C(C)(C)CCC[C@]3(C)C2=C(O)C1=O 156756307 JHWIFWLZAZIZIY-HXUWFJFHSA-N 330.424 4.818 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C#N)c(C#N)cc2c1 587908096 UGPUUDBWROIRTL-UHFFFAOYSA-N 342.785 4.645 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)c3c(OC)cc(=O)oc3C[C@@]21C 1857636373 IOJAEVLONPDUJK-DBOLQNLKSA-N 328.452 4.625 30 1 EJEF CN(CC#CCCC1SCCCS1)CCCCc1ccccc1 13821699 IRMHAJZMUDTQFW-UHFFFAOYSA-N 347.593 4.921 30 1 EJEF CCCCc1ccc(/C=C2\Oc3cc(OC)cc(OC)c3C2=O)cc1 36520050 KVYRVXOPOWCJFY-ODLFYWEKSA-N 338.403 4.663 30 1 EJEF C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)cc3)ccc2c1 49050127 LQLTVDHLUGEPRE-QGZVFWFLSA-N 341.458 4.800 30 1 EJEF C[C@@H](C#N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 299821015 RUSXTWFXTUGHQG-RHEFQXKYSA-N 342.527 4.626 30 1 EJEF N#Cc1ccc(OCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1 587191835 YPGOYPLZCFHJAF-UHFFFAOYSA-N 341.370 4.806 30 1 EJEF Cc1ccsc1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587529957 BXWCALRFGLIXTR-FQEVSTJZSA-N 337.444 4.710 30 1 EJEF O=C1CCCCCCCCCC/C(=N\OCc2ccccc2)CCN1 103167646 VASFWECVSJIYNP-BSYVCWPDSA-N 344.499 4.980 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1C 587900518 OHAYNTAXQQYTEG-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF N#Cc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1 653835863 PEBCBFJYPZBCNX-UHFFFAOYSA-N 329.407 4.600 30 1 EJEF CC(=Nc1ccc2ccccc2c1)c1c(O)n(C)c2ccccc2c1=O 2356815733 CURGYTUYCVSWHA-UHFFFAOYSA-N 342.398 4.538 30 1 EJEF CCCCCCCCCc1ccc(CNC[C@H](F)CC(=O)O)cc1 36178220 RFNNVHCCTIWJLY-LJQANCHMSA-N 337.479 4.882 30 1 EJEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@@H](/C=N/O)[C@H](CC[C@H]12)C3 45368446 IQCACRLQMQGMEG-ROQNQULISA-N 347.499 4.649 30 1 EJEF Cc1ccc2cc(/C=N\Nc3nc4ccccc4[nH]3)c(Cl)nc2c1 50647973 ZKRUMXFCCXBUME-JMIUGGIZSA-N 335.798 4.519 30 1 EJEF CN(C)c1ccc([C@H](C/C(=N\O)c2ccncc2)c2ccccc2)cc1 101690331 YOTOLLDMPKUKJI-PZJQAWQVSA-N 345.446 4.548 30 1 EJEF C=C(C[C@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299851993 LUPDHBLMFRBDDB-HUJPAVPTSA-N 346.511 4.510 30 1 EJEF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587066348 LYFYURLCMKYDPQ-SECBINFHSA-N 347.205 4.585 30 1 EJEF C=C1O[C@](C)([C@H](O)CCC(C)=CCO)CCC[C@H]1CCC=C(C)C 2356536485 LDVNHJUFJRUVRW-NJYVYQBISA-N 336.516 4.902 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=Cc3ccc(Cl)cc3)c2c1 299807459 ILPMDIKCAADAAN-UHFFFAOYSA-N 349.743 4.775 30 1 EJEF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(Cl)nc(C#N)c2[nH]1 587061780 KBSBANKMOGMAKA-GFCCVEGCSA-N 347.205 4.666 30 1 EJEF CN[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356487663 HTVILJWNNLIWMP-QSMDXMANSA-N 329.528 4.742 30 1 EJEF CC(N[C@H](C)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31)=C1C(=O)C[C@@H]2[C@H]1C2(C)C 2356736661 FTBDZFXCBOAPHD-MZZTXRLHSA-N 327.512 4.556 30 1 EJEF C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1 13760808 FGMARUFVNCEQCL-NWWWSWJSSA-N 342.523 4.599 30 1 EJEF Cc1nc(-c2cccnc2)sc1C(=O)/C=C/c1ccc(F)cc1F 95586616 PWRHSYILMHCYBR-FNORWQNLSA-N 342.370 4.688 30 1 EJEF COC(=O)C[C@H](C)CC[C@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]21C 238776633 QMLICBDWONMOSK-KICYWODKSA-N 334.500 4.944 30 1 EJEF COc1cc(OC)cc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)c1 587625063 ZPQFEZLPMANHDV-UHFFFAOYSA-N 326.783 4.686 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCCCC2)c1 587904899 CCBVAWPGIRNDQB-UHFFFAOYSA-N 325.839 4.739 30 1 EJEF CCC(NC(=O)Nc1cc(F)ccc1C)(C(F)(F)F)C(F)(F)F 3188746 TZDNJDUEXYNZFR-UHFFFAOYSA-N 346.246 4.529 30 1 EJEF biogenic C=C1C[C@](COc2ccc3ccccc3c2)(c2ccccc2)OC1=O 26669720 DFQIEPUJXGBHFA-QFIPXVFZSA-N 330.383 4.617 30 1 EJEF CCCCCCCCNc1cc(-c2ccc(OC)cc2)nc(N)n1 98209079 HPTZTRACBOHBMX-UHFFFAOYSA-N 328.460 4.507 30 1 EJEF in-vitro Cc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586911403 XTFHJAOYOAYJGU-NRFANRHFSA-N 340.467 4.521 30 1 EJEF Fc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1F 587145374 LOBRWKMEWLQPNE-UHFFFAOYSA-N 349.209 4.557 30 1 EJEF N#Cc1ccc(-c2cnc3cnc(-c4cccc(Cl)c4)cn23)cc1 1857620089 LPTJSSPCZRKJPB-UHFFFAOYSA-N 330.778 4.588 30 1 EJEF C=CCCCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCC 2356807810 YEMFPGIIJSJWAO-XAYQJVIWSA-N 334.500 4.952 30 1 EJEF CCCC[C@H]1Cc2cc(O)ccc2-c2c(C#N)c3cc(O)c(O)cc3n21 13606441 UBZGFIKHKGJDDB-ZDUSSCGKSA-N 348.402 4.584 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C)c(C)c1)CC2=O 587468795 JWHXXMTVEIGVFU-JOCHJYFZSA-N 349.430 4.736 30 1 EJEF C=C1CC([C@]2(C3CCC3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587477977 ADAFMEUPZDCEAZ-OAQYLSRUSA-N 326.436 4.815 30 1 EJEF C(=N/Nc1nc(-c2ccccc2)cs1)\c1ccc(N2CCCC2)cc1 1857636297 MEXXIOSQMHMWJD-KGENOOAVSA-N 348.475 4.856 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCCCC2)cc1 587905807 IPNCLEGLHRCOAG-UHFFFAOYSA-N 339.866 4.734 30 1 EJEF C=C(C)[C@@H](C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)cc1O 2356644115 SWPKMTGYQGHLJS-CQSZACIVSA-N 338.403 4.682 30 1 EJEF CCCCCCCCCc1ccc(OCCOCC(=O)OC)cc1 2356828722 IKIJTQLMHCEGJB-UHFFFAOYSA-N 336.472 4.548 30 1 EJEF CS/C=C/C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1 14450794 HDHDUJDLKYTRAS-VWMTTYGPSA-N 336.497 4.527 30 1 EJEF endogenous,in-man CN(Cc1ccccc1)[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 38483450 SFBJTMLENCFVLH-OALUTQOASA-N 329.447 4.808 30 1 EJEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(F)cc1)C2 49112700 YPERCFADQXNEJU-HBMCJLEFSA-N 338.426 4.544 30 1 EJEF CCCC/C(CC)=N/N=c1/[nH]c(-c2ccc(OC)cc2OC)cs1 96923758 UXEVZZHTMFEDPQ-DEDYPNTBSA-N 347.484 4.617 30 1 EJEF CCCCCC(=O)Oc1cc(C)c2c(c1C(C)C)C=C(C)C(=O)C2=O 1772656200 IPAURDORYHIHMH-UHFFFAOYSA-N 342.435 4.773 30 1 EJEF Cc1ccc(C(=NNc2ccc(C(=O)O)cc2)c2ccccc2)cc1 2356837117 LGVAIGKACAVWRD-UHFFFAOYSA-N 330.387 4.558 30 1 EJEF CCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2c(C)cc(C)cc21 2356858131 SRFIOERBXZKXQG-UHFFFAOYSA-N 325.476 4.642 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c2ccccc2c1 587907174 GKOAOJYIBKCHPG-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@@]4(C)C(C)=CCC[C@@]243)C1=O 2356798320 PDIGRLOKBZYAFV-MVMQPQNDSA-N 340.463 4.538 30 1 EJEF C/C(=N/OC(=O)c1ccc(OC(C)C)cc1)c1ccc(C)c(C)c1 6033113 XTOAXNCVFKLQHT-PGMHBOJBSA-N 325.408 4.672 30 1 EJEF O=C(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587628273 KESLAUFMGPNBLX-UHFFFAOYSA-N 333.590 4.724 30 1 EJEF N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2cccc([N+](=O)[O-])c12 587644900 QNJAGXOCQANHSB-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF Cc1occc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191052 GOKIXDJIMXYMOP-YADHBBJMSA-N 328.415 4.800 30 1 EJEF C[C@@H](/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 13580116 RYSKTLLXZVCHLP-LLVKDONJSA-N 333.222 4.593 30 1 EJEF O=C(/C=C/c1cccs1)c1cc(Cl)cc(Br)c1O 39259380 YCFGHEZMBYKRJF-ONEGZZNKSA-N 343.629 4.766 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 238753651 WPQMVASLVXEISM-SQFBREILSA-N 334.500 4.944 30 1 EJEF C(=Nc1cnc2ccccc2c1)c1c2n(c3ccccc13)CCCN2 253679895 YVEHNDBEEHIOHH-UHFFFAOYSA-N 326.403 4.756 30 1 EJEF N#Cc1ccc2c(C(=O)c3cncc(-c4cccs4)c3)coc2c1 587278891 AMXVZUOCVSPIJV-UHFFFAOYSA-N 330.368 4.659 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 2356522216 ZGPJMFUBGMSEDV-CYFNAFFESA-N 328.408 4.697 30 1 EJEF O/N=C/c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28759388 TWRRXHFHJDAGGD-UDWIEESQSA-N 331.412 4.679 30 1 EJEF N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2cccnc2)nc1N 34943630 GYJDRNKSYOJANZ-UHFFFAOYSA-N 341.201 4.571 30 1 EJEF CCc1c2c(n(CC)c1C)CCC/C2=N\OC(=O)Nc1ccccc1 40791282 RCMXZHZNAKUREO-OQKWZONESA-N 339.439 4.668 30 1 EJEF CN(C)/C=N/c1c(Cl)cc(NCc2cccc(F)c2)cc1Cl 101168093 WYBQYLOZJYGOCJ-UFFVCSGVSA-N 340.229 4.966 30 1 EJEF N#CCc1c(-c2ccc(Br)cc2)[nH]c2cccc(F)c12 587632032 BCEWOZLCYFSHPG-UHFFFAOYSA-N 329.172 4.803 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(OCC2CC2)c1 587904307 ICBPLPZUIBPWEV-UHFFFAOYSA-N 326.823 4.846 30 1 EJEF N#C[C@@H]1CC(F)(F)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962708028 MHVMBZATTOQPJD-UGSOOPFHSA-N 348.418 4.554 30 1 EJEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](OC(C)=O)C[C@]12C 32297073 NEEBXCYCZYWRJT-PPOUEPODSA-N 346.511 4.820 30 1 EJEF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(C#N)ccc2[nH]1 587066126 JNRBPGIFVVFAIG-UHFFFAOYSA-N 332.794 4.854 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(F)c(F)c(Cl)c3F)coc2c1 587278251 LBXPUXRCIKGNFG-UHFFFAOYSA-N 335.668 4.606 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C)c1[N+](=O)[O-] 587899659 HCSODNLSZKEFLZ-UHFFFAOYSA-N 336.174 4.618 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2cc(C(=O)O)oc12 587911960 ZZRCAUSRADJWJE-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(C)CC[C@@H](O)[C@@]3(C)COC(C)=O)C1 2356549592 HOEXPRMIKIXVIH-LYSZKAAZSA-N 346.511 4.656 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)C(CO)=CCCC(C)=CC[C@@H]12 299807105 NYEBMQJPLBYHSD-MYGLTJDJSA-N 346.511 4.966 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 587188062 OCQZBNJNKSOBIN-ZDUSSCGKSA-N 349.397 4.953 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(Cl)n1 587913859 LGNIWUOSULEUIS-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF CC(=O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 2356311530 ZJTSNYHPKIGSEQ-KYDCLUCOSA-N 328.496 4.970 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)C[C@]21C 2356428488 NEEBXCYCZYWRJT-DOSYZEEDSA-N 346.511 4.820 30 1 EJEF C=CCN(Cc1ccc2c(c1)OCO2)[C@@H](C#CCCCC)C(C)C 205716603 HVLGOKNHOULPQY-IBGZPJMESA-N 327.468 4.622 30 3 EJEF CCCCCCCCC/N=C(\S)NCc1ccc(O)c(OC)c1 38157258 CLIQADBOFHLRKG-UHFFFAOYSA-N 338.517 4.527 30 1 EJEF Cc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2)cc1 49089805 SIBVNUNXTQSSDH-NMWGTECJSA-N 335.378 4.909 30 1 EJEF Cc1nn(-c2ccc(C#N)cc2Cl)c(C)c1Cc1ccc(F)cc1 73298225 MQQBJQWLIILIBT-UHFFFAOYSA-N 339.801 4.744 30 1 EJEF C[C@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 101220444 PSORHSVNOKESRG-WMEZLHQCSA-N 330.413 4.696 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 299809164 GNFABWAPJFOZSF-ZRLNFLIGSA-N 328.496 4.970 30 1 EJEF C=CCOc1ccc(Cl)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587379848 XZCRGFFVKUONSK-GOSISDBHSA-N 343.810 4.502 30 1 EJEF C=CCc1c(O)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587534793 YOUAHOOSXMETHZ-OAQYLSRUSA-N 334.415 4.706 30 1 EJEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)c(C(F)(F)F)c1 587874382 YFHSWGZKKREQLE-UHFFFAOYSA-N 345.255 4.675 30 1 EJEF CS/C=C\C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 33832058 HDHDUJDLKYTRAS-IXTLPNJZSA-N 336.497 4.527 30 1 EJEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(C(C)(C)C)cc1)C2=O 58583199 OIETYOUJVUPKAZ-ZDLGFXPLSA-N 338.403 4.618 30 1 EJEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@H]12 253644150 GVLIGTLAUZUYFV-URLPJBGCSA-N 329.484 4.985 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)c2oc(C(=O)O)cc2c1 587907637 PXYZTYXLMNAOFM-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF Cc1cccc(C)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1 1857761878 KKYJDFYZEHZVBG-UHFFFAOYSA-N 330.391 4.688 30 1 EJEF CC(C)=CCCC(C)=CC(=O)c1cc(O)cc(Br)c1O 2356525708 ZBBFBLKJCIWCPI-UHFFFAOYSA-N 339.229 4.736 30 1 EJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@@]31C 2356710925 ZGIJSQYZOQVMBL-PSDTUPOISA-N 346.511 4.728 30 1 EJEF C=C(C)[C@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O 34020562 ZELUXPWDPVXUEI-MSOLQXFVSA-N 330.468 4.819 30 1 EJEF biogenic,in-vitro COc1ccc([C@@H]2Sc3ccccc3NC(C)=C2C(C)=O)cc1 43025085 UABGZMDFGGPCBU-IBGZPJMESA-N 325.433 4.817 30 1 EJEF CC1(C)C[C@](CCNc2ccc(C#N)cc2)(c2ccccc2)CCO1 72110092 CLYVRUUIHVQWOQ-JOCHJYFZSA-N 334.463 4.887 30 1 EJEF N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12 587644645 JPHIVJUHJXQWSZ-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF CCC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356466001 NZKIRHFOLVYKFT-QXAKKESOSA-N 330.468 4.782 30 1 EJEF C=C(C[C@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356468672 LUPDHBLMFRBDDB-ZCSAAKPNSA-N 346.511 4.510 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@]12CC[C@](C)(Br)[C@@H](Cl)C2 14860850 AOCXQJSHHUIKPB-QEJZJMRPSA-N 333.697 4.863 30 1 EJEF biogenic C[C@H](C#N)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 26395011 RUSXTWFXTUGHQG-JHWLTNBOSA-N 342.527 4.626 30 1 EJEF CCCCCCCCN1CCC2(CC1)O[C@H](OC)Cc1ccccc12 49694433 SWLQMXAZWZWLKT-NRFANRHFSA-N 345.527 4.883 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587188560 SYLTYGHPFKACKC-SNVBAGLBSA-N 331.297 4.756 30 1 EJEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356598587 UZROOFLUFHWOJQ-PVLBTFFUSA-N 332.459 4.672 30 1 EJEF CC1(C)CCC2=C(O1)/C(=N\Nc1ccccc1)c1ccccc1C2=O 6020261 ZBSRBHHKVHDVLS-NKFKGCMQSA-N 332.403 4.542 30 1 EJEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc([N+](=O)[O-])cc1 169686830 XFZZBPFHMAYBJI-WOJGMQOQSA-N 338.392 4.502 30 1 EJEF C=C(C)CO[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587108223 ZXNCFPBXMVTQIM-GOSISDBHSA-N 327.383 4.636 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)[C@@H](C)CC 2356542576 XPMMTTNXOJJJFO-RYQLBKOJSA-N 334.456 4.668 30 1 EJEF C=C1[C@H]2C[C@@H]3CCC(C)=C([C@@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356765211 BMPKIAPYMZISRD-CXRJOHDQSA-N 346.511 4.798 30 1 EJEF CCCCCCCCCN1C(=O)CC[C@@](CC)(c2ccncc2)C1=O 36289290 UKFMQDIPIHONSO-NRFANRHFSA-N 344.499 4.629 30 1 EJEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](OC(=O)/C(C)=C\C)C(C)=C2C1 238776972 KQTJETBRNLVDJJ-NVQHTFBBSA-N 346.467 4.510 30 1 EJEF C/C(=N/O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253643191 ACDJOQACBODKNC-XFURUNNBSA-N 327.468 4.905 30 1 EJEF N#Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1 1772583661 BLHOSORLVFUFCN-UHFFFAOYSA-N 340.308 4.778 30 1 EJEF CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1=NN1CCCCCC1 2356606866 HFPCWVLFBGBTIG-DYESRHJHSA-N 332.532 4.906 30 1 EJEF C=C(c1ccc(C)c(O)c1O)[C@@H](CC=C(C)C)OC(=O)/C(C)=C\C 49051456 SCWFHGJMMYKSLU-KYTCBBFDSA-N 330.424 4.654 30 1 EJEF C=CCc1cccc2nc([C@@H](N)Cc3cccc(C(F)(F)F)c3)[nH]c12 587112424 HDFYJMYOCAVUGI-HNNXBMFYSA-N 345.368 4.553 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)n(C(C)C)c2c1 587907845 VLEGYXLZEDEZNF-UHFFFAOYSA-N 338.838 4.987 30 1 EJEF COc1ccc(Cl)cc1C#Cc1csc(Oc2ccccc2)n1 587921212 XQDIOLRSPITUBW-UHFFFAOYSA-N 341.819 4.997 30 1 EJEF N#Cc1ccc([C@H](O)c2cc3ccccc3cc2-c2cccnc2)cc1 40866511 PHJJAUMSHLNUPO-QHCPKHFHSA-N 336.394 4.855 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc([N+](=O)[O-])cc2ccoc12 587898447 KCUPOIADKZKBIB-UHFFFAOYSA-N 341.750 4.597 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)C[C@@]21C 2356428485 NEEBXCYCZYWRJT-AIYVTKCESA-N 346.511 4.820 30 1 EJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@@H]1C2(C)C 2356525670 XLHMYNIKNOPXTJ-DSVGPICFSA-N 344.539 4.578 30 1 EJEF COc1ccc(C=CC(=O)c2cc(CC=C(C)C)c(O)cc2O)cc1 2356799869 PJTNNOYWODJUEB-UHFFFAOYSA-N 338.403 4.511 30 1 EJEF COc1ccccc1/C=N/N(Cc1ccccc1)Cc1ccccc1 3013824 IFHZOHHJDDHCDQ-XQNSMLJCSA-N 330.431 4.732 30 1 EJEF CC[C@H](S)[C@H](C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587844072 LUYQBFGKDKOUPL-LMAZTLCXSA-N 346.309 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C3CC3)nn(C)c2c1 587906947 ABFDUDRUDYZXRP-UHFFFAOYSA-N 336.822 4.513 30 1 EJEF C=C[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@]12C 2356645710 BTOWBGAONBSYQM-UVJMSGANSA-N 330.424 4.633 30 1 EJEF CC(C)=CCC/C(C)=C/C(=O)c1cc(O)c(Br)cc1O 13430771 VJTRXVYGZCUUJN-YRNVUSSQSA-N 339.229 4.736 30 1 EJEF COc1cccc(OC)c1C(=O)/C=C/c1c(Cl)cccc1Cl 29053302 VBBBZHZBQBUNOK-MDZDMXLPSA-N 337.202 4.907 30 1 EJEF CCCCCCCCC[C@H]1C[C@](CC)(c2ccncc2)C(=O)NC1=O 36088033 GEPKJZBJJMEZOA-LAUBAEHRSA-N 344.499 4.533 30 1 EJEF CC(=O)OC[C@H]1C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104370649 AXCCTUATUTWPBD-NLTCRUIOSA-N 346.511 4.778 30 1 EJEF in-man CCCCN(C(C)=O)[C@@H]1CC/C(C)=C\CC(C)(C)/C=C/C(=O)[C@@H]1C 169291161 QUPBUBNBAHIKBJ-KAOCKVNWSA-N 333.516 4.921 30 1 EJEF C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253644120 GCZNCFBHXOGSAA-UGNREIBDSA-N 325.452 4.825 30 1 EJEF COCc1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N 1540692 MORIUDYVMZFNAH-UHFFFAOYSA-N 345.826 4.748 30 1 EJEF C=CCc1cccc2nc([C@@H](C)Cc3ccc(OC)c(OC)c3)[nH]c12 587926290 MJDFCFPENQJGRK-AWEZNQCLSA-N 336.435 4.655 30 1 EJEF CC1(C)Cc2cnn(-c3ccc(C#N)cc3)c2-c2[nH]c3ccccc3c21 621485929 UKEDXLCWGHABGT-UHFFFAOYSA-N 338.414 4.726 30 1 EJEF C=C[C@@H]1CN(CCCCc2ccccc2)CCc2ccc(OC)cc21 1772602254 RELAUZJYSYSZPY-HXUWFJFHSA-N 335.491 4.846 30 1 EJEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857538743 WGIMTKVWTJMLDA-IGKDBAIISA-N 329.484 4.985 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CC(=O)C[C@]21C 2356489853 MMAZRTXHPZQWSS-ZFMNYDKASA-N 330.468 4.640 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](OC(C)=O)[C@H](O)[C@]3(C)[C@H]2CC1 34647180 SKWWWDJABFYXPP-OVMLJTRSSA-N 346.511 4.654 30 1 EJEF C=C(C)CC[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811773 HGBFNCJJVXMUEP-BDJLRTHQSA-N 326.253 4.694 30 1 EJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772610418 UEXMYUKBZWZWNP-LWODXKGPSA-N 329.528 4.742 30 1 EJEF O=C1C(=O)c2ccccc2C2=C1CC[C@@H](C13CC4CC(CC(C4)C1)C3)O2 28096796 DDTOMICYRQAARK-QDJPGJPLSA-N 348.442 4.559 30 1 EJEF CC1=C/C(=C/C=C2\C=Cc3cc(C)ccc3N2C)C(=O)c2ncccc21 38186576 BKZBDFLHSRXTPU-GFVPSJEYSA-N 340.426 4.963 30 1 EJEF CCCCCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O 101068408 GRBBECUHXQCEBW-WNZNBFKUSA-N 340.504 4.737 30 1 EJEF C[C@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1nccs1 169728107 SSBAGKFGWAGWRU-MEFNJXNFSA-N 325.422 4.983 30 1 EJEF CCSc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587919358 LLYWBUZYMXLDBP-UHFFFAOYSA-N 330.836 4.673 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CO[C@H](C[C@]23C)[C@H]4OC(C)=O)C1 2356550035 JTVCDLFWSNLJSA-POGUXHMRSA-N 346.511 4.752 30 1 EJEF Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)[C@H]3CC[C@H]2N3C)c1 101542622 TVTUZJOOHPRPGA-KTTVPDLZSA-N 343.470 4.816 30 3 EJEF CCCN(CCC)[C@H]1CCC2=C(CCC/C2=N\OC(=O)C(C)C)C1 36433685 JCDCDGODETWPNZ-JLUOLNIDSA-N 334.504 4.697 30 1 EJEF CC1=C(O)C(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1/C=C/C1=CCCC1=O 238776451 KUTRRKIYJVTIAU-GSUMSCEWSA-N 328.452 4.695 30 1 EJEF C=CCOc1cccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587480211 NXSOMACDWGJWLC-HXUWFJFHSA-N 338.403 4.616 30 1 EJEF C=C(C)C=CC=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@H]1[C@@H]2OC(C)=O 2356387730 FQDZHSSQQKDINP-RACICXKXSA-N 344.495 4.981 30 1 EJEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@@H]3CC[C@@]21C 27420530 GYCQLKSUNMRFFT-ZFXLENRKSA-N 338.491 4.601 30 1 EJEF C=C[C@]1(C)C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)OC)[C@H]2C[C@H]1O3 523041716 OGPDYTAVZQTSJH-LXYRKZDWSA-N 332.484 4.506 30 1 EJEF biogenic COc1ccc(Cl)cc1C#Cc1cc(Cl)c2nccc(N)c2c1 587908777 IWQCKAICTDNBCN-UHFFFAOYSA-N 343.213 4.532 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=C/C=N/O)CC[C@@H]12 1857570655 PISNLBSRVGDYRY-YWVFNIAXSA-N 329.484 4.697 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(COC(C)=O)=CCCC(C)=CC[C@H]12 2356801177 QLPDIAOYBZNCDB-LNRXMEIDSA-N 346.511 4.966 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1cccc(Cl)c1 587903855 RLBYDBUMSQDIFO-UHFFFAOYSA-N 343.213 4.792 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C)cc2C)c1 587905049 JHNKCVMFZOMFNP-UHFFFAOYSA-N 336.822 4.551 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(F)c1Cl 587914734 GYTALBOOZYHJNP-UHFFFAOYSA-N 325.166 4.550 30 1 EJEF O=C(NO)c1cccc(OCc2ccc(/C=C/c3ccccc3)cc2)c1 1857552253 UQZLLPPXCKTCFT-MDZDMXLPSA-N 345.398 4.555 30 1 EJEF C=C(C)[C@H](O)CC[C@H](C)[C@@H]1CCC(=C)[C@@H]2CC=C(C)[C@@H]2[C@@H]1OC(C)=O 14635441 CYTSTTMVKKKGIB-CUWQMCGTSA-N 346.511 4.820 30 1 EJEF biogenic CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCC=O)c1ccc(O)cc1 29328870 TVMNDHDEXSDSJS-RTWAWAEBSA-N 326.436 4.919 30 1 EJEF N#Cc1sc(-n2cnc3ccccc32)cc1OCc1ccccc1 34634383 MGYJYIOFISCNEH-UHFFFAOYSA-N 331.400 4.538 30 1 EJEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@H](O)CCCO 85493055 PYCBRPGRHHQNSQ-RBUKOAKNSA-N 344.536 4.912 30 1 EJEF biogenic,in-vitro C=C1CC[C@H]2[C@@](C)(C=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238763176 GPBRQTOVZWAQMT-ZYUPRGTISA-N 332.484 4.864 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2ccc(C)c(C)c2[nH]1 587228356 PHNQPORIUBGCHJ-UHFFFAOYSA-N 329.488 4.589 30 1 EJEF CC1(C)[C@@H](C[C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)[C@H]1CC#N 963113492 RHLRMISHJJTECE-RBAQFSTRSA-N 326.459 4.637 30 1 EJEF COP(=O)(C=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)OC 1857597732 JSNHYCUYBFEENB-UHFFFAOYSA-N 326.373 4.884 30 1 EJEF CC1=C(O)c2c(oc(-c3cccc4ccccc34)cc2=O)C(C)(C)C1=O 40979568 JVUIYCWTZMLAIP-UHFFFAOYSA-N 346.382 4.609 30 1 EJEF CON=C(c1ccco1)c1ccccc1COc1cc(C)ccc1C 472780618 HDVZSBQIIOBJSG-UHFFFAOYSA-N 335.403 4.874 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CCCCCN2)cc1 587906455 GQYDUHYVYZSTNG-HXUWFJFHSA-N 339.866 4.953 30 1 EJEF CC(=O)N(O)[C@H](C)c1ccc(O[C@H](c2ccccc2)C(C)C)cc1 29570435 MHHHSOGJMNENJZ-QRWLVFNGSA-N 327.424 4.761 30 1 EJEF O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OC[C@@H]1CO1 84605284 YSTXMJDWJDLVHP-NRFANRHFSA-N 338.447 4.789 30 1 EJEF Fc1cc(F)c2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2c1 587133712 AHYHFZDJBFZKHW-UPHRSURJSA-N 346.205 4.707 30 1 EJEF Cc1ccc([C@@H](C#N)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509207 YOQSMOMZTOLAMX-TZIWHRDSSA-N 331.415 4.515 30 1 EJEF C=C(C[C@H](O)C=C(C)C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356686348 BDWRBFXGAIYIDJ-JCEBBMAFSA-N 346.511 4.510 30 1 EJEF C=C(C)c1c(O)c2c(c(O)c1OC)[C@@]1(C)CC[C@H](C)C(=C)[C@H]1CC2=O 13301380 YAYJIXJFUFMWFD-SMSPXONGSA-N 342.435 4.586 30 1 EJEF COC(=O)/C=C(\C)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 14446394 SABQHVWRNLPVTQ-PBOJLXDASA-N 332.484 4.864 30 1 EJEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCSc1nc3ccccc3[nH]1)C2 1857573382 NTUHFSKVZJRWCE-GBLRRJHTSA-N 327.497 4.942 30 1 EJEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(C=O)cc3)cc2)SC1=O 13553952 HUZQWFWSZXRSIW-FQEVSTJZSA-N 338.428 4.573 30 1 EJEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587529697 BDKRQDPOPOMKRT-HXUWFJFHSA-N 337.444 4.710 30 1 EJEF Cc1sc2c(c1C)CCN[C@@H]2c1c(Cl)cc(C#N)cc1Cl 963014799 VFRHUDWCKDBCQH-OAHLLOKOSA-N 337.275 4.779 30 1 EJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC(=O)OC 2356674672 QEQPKPXJECMUIZ-OWQBGRFZSA-N 336.516 4.735 30 1 EJEF C=C(C)[C@H]1CCC(CO)=C[C@H]1c1c(O)cc(CCCCC)cc1O 34020561 ZELUXPWDPVXUEI-QZTJIDSGSA-N 330.468 4.819 30 1 EJEF biogenic,in-vitro CN1CCC(=NO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 49047164 GUYPHEIUWKYXSC-IBGZPJMESA-N 328.843 4.528 30 1 EJEF CC(=O)OC/C(=C/c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 103275500 TWZJQNPTYMXKMR-GDNBJRDFSA-N 349.213 4.823 30 1 EJEF C=CCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352332 ISOOHTILBWYKNO-AZUAARDMSA-N 326.367 4.615 30 1 EJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC1CC2C1 963196061 QJPISIUNNYEKRX-HFGBBGERSA-N 328.459 4.825 30 1 EJEF CSc1c(C(=O)c2ccc(C)cc2)c(N)c2ccccc2c1C#N 1857653278 OEPIDMLVLDQANC-UHFFFAOYSA-N 332.428 4.555 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356446187 AKIRMBMADXTLAC-ZCLUNYJNSA-N 348.483 4.749 30 1 EJEF C=CCn1nc(-c2ccc(O)cc2C)c2cccc(C(F)(F)F)c21 13586344 SWJSHDFDYLZVEN-UHFFFAOYSA-N 332.325 4.922 30 1 EJEF O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1 34633765 JXQAALOVLGEHOV-HSZRJFAPSA-N 342.394 4.753 30 1 EJEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\CCC)[C@@H]2C 238765647 OKQAGXZCICAILY-RMFMVGMNSA-N 330.468 4.782 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1C 587901348 ZMUOLNNSWCWZOJ-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 1857538745 WGIMTKVWTJMLDA-YUKIGQPBSA-N 329.484 4.985 30 1 EJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(N)=O)CC[C@]23C)C1 2356704028 FROVHXPMLQWDOU-YPMMDKOUSA-N 345.527 4.622 30 1 EJEF O=C(/C=C/c1ccccc1Cl)c1ccc(NC2CCCC2)nc1 49792666 IFKVMOXTDKESBB-PKNBQFBNSA-N 326.827 4.986 30 1 EJEF N#CCC[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506103 NGGIWHWMWBAWFZ-QFIPXVFZSA-N 331.415 4.730 30 1 EJEF C=C(C)CC[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813541 OMOGZQNMTFZSKE-ZBEGNZNMSA-N 326.253 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)OC(C)(C)C)c1 587904667 TWHIBUVITXCVBA-UHFFFAOYSA-N 342.822 4.704 30 1 EJEF CCCCc1[nH]nc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587907781 UQELTVOAVGLBMI-UHFFFAOYSA-N 338.838 4.967 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1ccc(Cl)cc1 587910362 XASVBZXRNFRHEY-UHFFFAOYSA-N 343.213 4.792 30 1 EJEF CCCCCCC[C@@H]1C[C@@H]1CCC(=O)OC=CC=CCOC(C)=O 2356385113 SCUPHZKUVOJZFO-MOPGFXCFSA-N 336.472 4.939 30 1 EJEF CCCCCCCCCCCCCCC(=O)[C@@H]1CC(=O)O[C@H]1CO 43598541 SFWJLHWPWJPURB-HKUYNNGSSA-N 340.504 4.571 30 1 EJEF CCCCCCCC/C=C\CCCCCCCCNS(N)(=O)=O 49679929 VIGWMDIVSRLQST-KTKRTIGZSA-N 346.581 4.817 30 1 EJEF in-vivo COc1ccc(Cl)cc1C#Cc1c(C)nn(CCC(C)C)c1C 587902304 CFNGDOZNYWJSGZ-UHFFFAOYSA-N 330.859 4.608 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)c2ccccc2)cc1 587906183 UCWLZYFHDDDLPQ-QFIPXVFZSA-N 347.845 4.797 30 1 EJEF C[C@@H](/N=C(\O)[C@@H]1CCCN(c2nc3ccccc3o2)C1)c1ccccc1 20684869 UXTHDUAFOHWZDO-NVXWUHKLSA-N 349.434 4.762 30 1 EJEF C=CCCCCCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 34495393 PEBBXNXPEPIZPU-FXAWDEMLSA-N 339.520 4.920 30 1 EJEF biogenic Cc1c(Br)cc2[nH]c(-c3ccc(F)cc3C#N)nc2c1C 587157206 IXEARCPWYKWSRN-UHFFFAOYSA-N 344.187 4.620 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCC[C@H]2C)c1 587904077 ANFXPMAWSRFHSQ-MRXNPFEDSA-N 339.866 4.733 30 1 EJEF O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)Nc1ccc(O)cc1 64573183 YKCGVZLOUWPCIB-UXBLZVDNSA-N 345.398 4.547 30 1 EJEF C=CCC(C)(C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817576 CRRJKDRYHHZRDD-ZUZCIYMTSA-N 326.253 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)cccc2cn1 587913390 SEGPRAHTJNOZRX-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1csc(CN2CCCCC2)c1 587919071 RJCQCLFXEDWELI-UHFFFAOYSA-N 345.895 4.796 30 1 EJEF COc1cc(OCC=C(C)C)cc(O)c1C(=O)C=Cc1ccccc1 2356540733 IWBMROHTOJZYOJ-UHFFFAOYSA-N 338.403 4.642 30 1 EJEF COc1ccc2cc([C@H](C#N)OC(=O)C3C(C)(C)C3(C)C)ccc2c1 45337023 HFKPOCTYSDDQOG-KRWDZBQOSA-N 337.419 4.638 30 1 EJEF CCCCCCCCCCN1C(=O)/C(=C/C(=O)O)c2ccccc21 49881750 LIUQXAWYSKFADK-BMRADRMJSA-N 329.440 4.642 30 1 EJEF in-vivo C=CC(=O)N(CCCCCCCCC)CCCCCCC(=O)O 169334133 ISZWAYHKDXLTKA-UHFFFAOYSA-N 325.493 4.787 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cccc(Br)c3[nH]2)cc1 587969052 YDLJNXSIPZSUKU-MDZDMXLPSA-N 341.208 4.530 30 1 EJEF C=CCN(C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](O)CC 28004666 HXWBPTAZQDKQKI-KNQAVFIVSA-N 337.507 4.640 30 1 EJEF in-vivo COc1ccc2cc([C@@H](C)c3nc4ccc(C#N)cc4[nH]3)ccc2c1 587934007 DVJABONZORWUGR-CYBMUJFWSA-N 327.387 4.748 30 1 EJEF CCCCCCc1ccc(COc2cccc(C(=O)NO)c2)cc1 1857564627 KNYDSGICZDSSGT-UHFFFAOYSA-N 327.424 4.507 30 1 EJEF N#Cc1cc(-c2ccc(O)cc2)cc2ccc(O)c(Br)c12 13645111 XSODNSMEBNRYBI-UHFFFAOYSA-N 340.176 4.552 30 1 EJEF CCCCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)[C@@H](C#N)C(C)=N1 169724033 QMISUBCKEDZHDT-YOEHRIQHSA-N 344.842 4.655 30 1 EJEF C[Si](C)(C)C#Cc1cc(-c2nc3ccc(F)cc3s2)ccc1N 195104118 MUEASWWJGGMWBS-UHFFFAOYSA-N 340.499 4.914 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C\C)C(=O)C[C@@H]12 257506107 ORVROQPLYIDWBD-BUQLRIJKSA-N 330.468 4.638 30 1 EJEF endogenous,in-man C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)[C@H](OC)O[C@H](O)[C@H]12 2356575005 XJUIIJLRGCEZPV-AYWYSENESA-N 332.484 4.899 30 1 EJEF C=C(CCC[C@H](C)CCC[C@@]1(C)CCCC(C)(C)O1)[C@H](O)CO 15194398 WSHXZEKFCZOCJL-HQRMLTQVSA-N 326.521 4.610 30 1 EJEF biogenic COc1cc(C#Cc2cc(Cl)ccc2OC)cc(OC(C)C)c1 587904233 FXCVCMJMSSKAQB-UHFFFAOYSA-N 330.811 4.544 30 1 EJEF COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(OC)cc2)cc1 45366476 GCFIOQZWWAVLQP-YJVUIDSOSA-N 328.795 4.723 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N/O 169690309 SIEBAZVBQXPWFH-KIRZMSGFSA-N 347.499 4.793 30 1 EJEF COc1cc(OC)cc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c1 587630527 JVFOCDWCPOBRHM-UHFFFAOYSA-N 330.746 4.516 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=CCO 2356564335 LPLVHEIZIMARCP-KOUHRCEDSA-N 334.500 4.657 30 1 EJEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccc4ccccc4c1)(C3)C2)NO 101666194 CKYMCMRHLJSWQP-TUKZGULFSA-N 335.447 4.573 30 1 EJEF CCN(CC)Cc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587915808 WEXWCFXVDZRVPI-UHFFFAOYSA-N 345.845 4.729 30 1 EJEF N#Cc1ccc(-n2c3ccccc3c3ccc4c(c32)C(=O)C=CC4=O)cc1 1655850 XQIFDSULHRNKHC-UHFFFAOYSA-N 348.361 4.591 30 1 EJEF N#Cc1cccc(-c2ccc3ncnc(NCc4ccccc4)c3c2)c1 4265845 ZVNJLNNYHZORJI-UHFFFAOYSA-N 336.398 4.781 30 1 EJEF CC(C)C1=C(Sc2ccc(F)cc2)c2ccccc2C(=O)C1=O 36088368 NYBRKCCEVRSDNF-UHFFFAOYSA-N 326.392 4.751 30 1 EJEF C=CCc1cccc2nc([C@@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c12 586918661 ZLVRFFAQXHABLN-JTSKRJEESA-N 346.430 4.508 30 1 EJEF N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cc([N+](=O)[O-])ccc12 587644578 FVTHZUFETPKYJZ-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF CCO/C=N/c1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 13727676 GYMFCQFZKCGSMJ-RGVLZGJSSA-N 345.443 4.734 30 1 EJEF C=CCCCCCCCCC(=O)NCCc1cc(OC)cc(OC)c1 28564960 OHPWSHVSJWSBMO-UHFFFAOYSA-N 347.499 4.669 30 1 EJEF Cc1ccc(/C(=N/O)NCC(C)C)c(Oc2cccc3ccccc23)n1 72186012 JCXAJVXYHBDLBI-UHFFFAOYSA-N 349.434 4.717 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC(=O)c1ccoc1 85698332 DVUUHZNLLSLOKO-QAKNJHSXSA-N 344.451 4.804 30 1 EJEF C#CCOc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 95605314 CYHJPHKHAHUWCF-UHFFFAOYSA-N 326.351 4.625 30 1 EJEF CCCCCCCCc1ccc(CC[C@]2(N)CCC(=O)OC2)cc1 96910015 CROHWLKCXXCZLM-NRFANRHFSA-N 331.500 4.557 30 1 EJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc3ccccc3s1)O2 587415424 SANLETBFSRFAQG-FQEVSTJZSA-N 348.427 4.566 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1 587965803 PJTFFNIMKACNNQ-KTKRTIGZSA-N 346.308 4.666 30 1 EJEF CCCN1[C@H](C2=C(Cl)[C@H](C=O)CCC2)c2ccccc2C[C@H]1C 963257078 GUABBRMLAYIILB-IIMJZQEZSA-N 331.887 4.876 30 1 EJEF COC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356456258 WOVLRQSWILBDQL-CBJMIOPYSA-N 342.479 4.618 30 1 EJEF CC1=CCC[C@]2(CO2)[C@@H]2CC(C)(C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1 2356647132 CCXQWNMYLBGSBL-GHDARCQNSA-N 340.463 4.774 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=CC(=O)C=C(OC)C1=O 2356703559 JPFUJFUGIFEVPN-PYYHNFOQSA-N 342.479 4.784 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=C)C=C[C@H](OC(C)=O)C(C)(C)O)C[C@H]1C(=C)C 2356711271 QPTQMTHCYJZSRH-BPBCIEFSSA-N 346.511 4.986 30 1 EJEF CC1=CC[C@H]2[C@@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C 27758133 VAFGDKBAECSYOP-MSOLQXFVSA-N 335.447 4.853 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 85887359 ORVROQPLYIDWBD-NFBCDTAUSA-N 330.468 4.638 30 1 EJEF in-man N#Cc1ccc(C23C[C@H]4C[C@@H](CC(c5ccc(N)cc5)(C4)C2)C3)cc1 299859489 IABFHMOMCPPASA-YUOVDFJASA-N 328.459 4.930 30 1 EJEF S=C(N/N=C/c1ccc(Cl)cc1)Nc1cccc2ccccc12 1857654777 KTFXXZWYVFLFLO-UDWIEESQSA-N 339.851 4.814 30 1 EJEF C=C[C@]1(C)C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@@H]2C[C@H]1O3 523041693 OGPDYTAVZQTSJH-FBPGHSKKSA-N 332.484 4.506 30 1 EJEF biogenic CCCCCCCC(=O)NCCCc1nc2cccc(Cl)c2[nH]1 587228724 XHRHIMIJHHQQEG-UHFFFAOYSA-N 335.879 4.626 30 1 EJEF C[C@@]1([C@H](C#N)c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502959 JFLLSQLYGUSGPW-KNQAVFIVSA-N 349.405 4.736 30 1 EJEF N#Cc1cccc(Cn2cc(CNc3cccnc3)c3ccccc32)c1 1772646131 NLMSWYNLNZYCCT-UHFFFAOYSA-N 338.414 4.568 30 1 EJEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc2ccccc2c1 23676 BECWPNYJZIVGFM-UHFFFAOYSA-N 325.371 4.749 30 1 EJEF COc1ccc([C@@H](/C(O)=N/C2CCCC2)N2C[C@@H](C)C[C@@H](C)C2)cc1 34782908 PAQXPCNSQCVWRB-YRNRMSPPSA-N 344.499 4.613 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 38542047 HPQKNJHVWUWAOR-ULRWWZNNSA-N 336.472 4.741 30 1 EJEF C=CCOc1cccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1 587480210 NXSOMACDWGJWLC-FQEVSTJZSA-N 338.403 4.616 30 1 EJEF CCCCCC#C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817830 DSHFNVJTIXMKGD-SJKOYZFVSA-N 338.264 4.747 30 1 EJEF CCOC(=O)[C@H](C#N)[C@H](c1ccccc1)c1cccc2ccccc12 1767387 KNVTZIDAGQXKIV-NHCUHLMSSA-N 329.399 4.675 30 1 EJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1 13525655 HZRCZFGJFFPTAI-HXUWFJFHSA-N 345.446 4.604 30 1 EJEF Cc1cccc(C#Cc2cccc(OCCc3ccc(F)cc3)c2)n1 28366633 LGNDCWUDSBLBDS-UHFFFAOYSA-N 331.390 4.550 30 1 EJEF CC(=O)N(O)[C@@H](C)c1ccc(O[C@H](c2ccccc2)C(C)C)cc1 29570441 MHHHSOGJMNENJZ-YWZLYKJASA-N 327.424 4.761 30 1 EJEF CCCCCCCCN1CCC2(CC1)O[C@@H](OC)Cc1ccccc12 49694432 SWLQMXAZWZWLKT-OAQYLSRUSA-N 345.527 4.883 30 1 EJEF C=CC(C)(C)[C@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 103176566 UIEPJLDLXVVZNZ-GXFFZTMASA-N 325.239 4.523 30 1 EJEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356497560 ROVGZAWFACYCSP-QXAKKESOSA-N 328.452 4.558 30 1 EJEF CN(C)c1ccc([C@H](C/C(=N/O)c2ccncc2)c2ccccc2)cc1 96273745 YOTOLLDMPKUKJI-KKPVDXMRSA-N 345.446 4.548 30 1 EJEF CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C 96906271 TXTGRTSTYOLIAC-UHFFFAOYSA-O 327.577 4.900 30 1 EJEF N#Cc1cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)ccc1O 587187763 KHIDVJJFWQOUCR-UHFFFAOYSA-N 343.411 4.958 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(C)=O)cc1Cl 587899974 FYVBWPBKOCRBCO-UHFFFAOYSA-N 348.229 4.669 30 1 EJEF COC1=CC(=O)C=C(C=C2[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O 2356523702 BKTCSIDMJZGVQO-YFYZNPQRSA-N 342.479 4.784 30 1 EJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356666005 IERFJNYLIMUXLR-UEUMHJPSSA-N 334.500 4.656 30 1 EJEF N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 49803514 BSXYDTDHVOQHQJ-DSPHFGOZSA-N 348.431 4.601 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NCc2ccccn2)cc1 587906723 PUIYIBIUBXKBTF-UHFFFAOYSA-N 348.833 4.756 30 1 EJEF Fc1ccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)cc1 1772615449 CNZFEYMMCDLDIL-UHFFFAOYSA-N 325.985 4.986 30 1 EJEF O=C1C(Nc2ccccc2)=C(Nc2ccccc2)C(=O)c2ccccc21 103087954 HTQYGVOVAUJXMF-UHFFFAOYSA-N 340.382 4.501 30 1 EJEF C=CCC[C@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815823 QLNIQMDEOLPKOZ-APPDUMDISA-N 338.264 4.694 30 1 EJEF COc1cc(/C=C/C(=O)/C=C/c2ccc3ccccc3c2)ccc1O 653812662 OXLBBJLUOZYUFI-MKICQXMISA-N 330.383 4.850 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=C(CC(=O)O)C(=O)O 2356741214 VTLLVHKCLALDAF-QINHECLXSA-N 334.456 4.661 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(C(=O)OC)CCC[C@@]23C)O1 2356780982 HFWSHEGCAPRVLI-IQBUSDBGSA-N 334.500 4.896 30 1 EJEF C#CC(CC)(CC)NCc1coc(-c2ccc(Cl)cc2Cl)n1 72186449 SHLAGRUIKFGNLU-UHFFFAOYSA-N 337.250 4.930 30 1 EJEF Cc1[nH]nc2c1[C@H](c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2 95872411 VNXBCPQQIZBCFD-HNNXBMFYSA-N 347.871 4.634 30 1 EJEF O=C1C=CC(Cl)=C/C1=C1/CC(c2ccco2)=Nc2ccccc2N1 100572701 DBFPWYFBLNUVHF-DTQAZKPQSA-N 336.778 4.732 30 3 EJEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@@H]3CC[C@@]21C 27420525 GYCQLKSUNMRFFT-OEVSOZFUSA-N 338.491 4.601 30 1 EJEF C=C(c1nc2ccccc2s1)[C@H]1Cc2cccc3c2N(CCC3)C1 36381201 JLRIEQLAVCHGJR-KRWDZBQOSA-N 332.472 4.935 30 1 EJEF COc1ccc2c(N/N=C/c3ccc4ccccc4n3)cc(C)nc2c1 42923240 FVSJZPUMARYERU-LPYMAVHISA-N 342.402 4.546 30 1 EJEF CCCCCCCO[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 103020488 FLQBGDIWLWXWCJ-MRQDTFTPSA-N 338.488 4.721 30 1 EJEF Oc1ccc(/C(=N\c2cccc(Cl)c2)c2ccc(O)cc2O)cc1 169310739 ITWVYQQVUWNEIY-XUTLUUPISA-N 339.778 4.626 30 1 EJEF C=C(C)[C@@H](O)CCC(=C)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852416 ROJXIFULGRJUGQ-LTQHCJLPSA-N 346.511 4.510 30 1 EJEF CCCCCCC=CCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356543766 XFKUKRSLWIGTIC-PXNSSMCTSA-N 339.520 4.920 30 1 EJEF CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C 13557664 VAFGDKBAECSYOP-QZTJIDSGSA-N 335.447 4.853 30 1 EJEF CN(C)Cc1ccc(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 28477451 SZWPQBPCFJKSOM-CSKARUKUSA-N 334.246 4.951 30 1 EJEF C=CC[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 118920105 DTURZMVAUNBLMV-BXVPAPGVSA-N 330.512 4.905 30 1 EJEF COC1=CC(=O)C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)=CC1=O 136816490 CSOMANQKBZCACY-NRVXSKMLSA-N 342.479 4.784 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238749148 HPQKNJHVWUWAOR-QTAXSFQDSA-N 336.472 4.741 30 1 EJEF C=CCc1cccc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120394 HIDPHUJOPDHXFO-UHFFFAOYSA-N 342.324 4.854 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(C)s1 587920735 MONDITUHRQZMJY-UHFFFAOYSA-N 340.835 4.575 30 1 EJEF CCOP(=O)(OCC)[C@@H](CS)CCCCc1ccccc1 1772634641 NVQDWBVADAHIML-MRXNPFEDSA-N 330.430 4.964 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCCC(C)=CCO 2356388354 BOVFKJJRUSBLPS-JYAXBFRTSA-N 334.500 4.959 30 1 EJEF CC(=NO)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1[C@@H]1C=CC(Cl)=CC1 2356704761 IBXBSQBTSVLANL-YZGWKJHDSA-N 344.886 4.674 30 1 EJEF CCCCCCCOC(=O)[C@@H]1CN(CC)CC=C1c1ccccc1 95539815 RYSPLPSTYIIBHP-HXUWFJFHSA-N 329.484 4.535 30 1 EJEF N#Cc1cc(Cl)cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502419 RCTAIKRWTHZOMD-LJQANCHMSA-N 337.806 4.797 30 1 EJEF O=C(O)CCCC#CC=CCCCCC=CC#CC=CBr 2356647015 XQBBTNXASWDRIQ-UHFFFAOYSA-N 349.268 4.830 30 1 EJEF c1ccc2c(c1)C(=NCCN1CCCCC1)c1ccccc1[C@@H]1C[C@H]21 27078925 FFRVGKQMCDRKLM-SZPZYZBQSA-N 330.475 4.594 30 1 EJEF O=C(O)CCCCCC#C/C=C/CC/C=C/C#C/C=C\Br 238736138 CWFMPKNVPZRSIR-IPAFGYNCSA-N 349.268 4.830 30 1 EJEF CCCCCCOc1ccccc1/C=C/C(=O)c1ccc(O)cc1O 299839642 SVJFRUROFJEYHG-JLHYYAGUSA-N 340.419 4.953 30 1 EJEF N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12 587646084 JFKRNPJSOKDXSU-UHFFFAOYSA-N 347.252 4.513 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1C(C)(C)C 587901357 ZYWLTWKWIXIZSO-UHFFFAOYSA-N 342.822 4.744 30 1 EJEF COc1cccc2cc3c(nc12)[C@](C)(c1ccc(N=[N+]=[N-])cc1)NCC3 963046506 JWRFIVPPTSUAKD-FQEVSTJZSA-N 345.406 4.594 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)C[C@H](O)C[C@@]3(C)[C@@]2(C)CC1 2356361207 WYUULJLHEUELLA-FOHMRKQQSA-N 332.484 4.567 30 1 EJEF CCC[C@@H](C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587622769 SSBIQZFRDPJKMZ-MRVPVSSYSA-N 331.217 4.582 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(CO)cc1Cl 587900612 ODFFFKZIUNEWKP-UHFFFAOYSA-N 341.621 4.548 30 1 EJEF CCOc1cc2c(cc1C#Cc1cc(Cl)ccc1OC)CCCN2 587907020 BLXDJPUUICCRLQ-UHFFFAOYSA-N 341.838 4.505 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@H](O)c2ccoc2)[C@]1(C)CCC(=O)O 2356751248 XDQQBHHMLJBEPY-CGBFIWBNSA-N 332.440 4.733 30 1 EJEF C/C(=N\OC(=O)N1CCCCC1)c1cccc(-c2cccs2)c1 58581963 ZKYSOWFYYFJXLF-XMHGGMMESA-N 328.437 4.762 30 1 EJEF C=CCC(C)(C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587817573 CRRJKDRYHHZRDD-BONVTDFDSA-N 326.253 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)s1 587919260 WQKWBCHZUFSKHZ-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF C[C@@H]1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 13859980 MJKGHXXXMDVBEW-GOSISDBHSA-N 334.463 4.726 30 1 EJEF CC(=O)N[C@H](C)c1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1 169706144 OFHYCKOPMSMOOP-QGZVFWFLSA-N 347.458 4.605 30 1 EJEF C[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356875262 ZNWOYQVXPIEQRC-YBQWHCOOSA-N 330.512 4.763 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC=C(C)C(=O)O 2356729555 RCGJFGZCUCRYOJ-GIYDNNGJSA-N 334.456 4.661 30 1 EJEF N#Cc1c(/N=C/c2cc(Br)cs2)sc2c1CCC2 13111729 CKUUJLGCUJJIBI-OMCISZLKSA-N 337.267 4.683 30 3 EJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H](CC#N)[C@@](C)(C#N)CC[C@H]32)C1 5711808 KGTHWGNUVVKOEJ-NJCPFYPZSA-N 340.467 4.524 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)o1 19338364 YTYMBDXXWGMJFX-BDBAMQCISA-N 343.423 4.595 30 1 EJEF [N-]=[N+]=Nc1cccc(Cn2nc(-c3ccc(CO)o3)c3ccccc32)c1 28569007 DPKCAWURHMJDAP-UHFFFAOYSA-N 345.362 4.779 30 1 EJEF CCC1=C(O)c2c(occ(-c3ccccc3)c2=O)C(CC)(CC)C1=O 40411907 SNBNEJJLKIYPPE-UHFFFAOYSA-N 338.403 4.626 30 1 EJEF N#C[C@H](/C=N/c1ccc2cn[nH]c2c1)c1nc(-c2ccccc2)cs1 169690027 UWMFMSMBNHAYBA-SBUZPKSBSA-N 343.415 4.696 30 1 EJEF C=CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@@H]1CC2 1857599578 AVZBVHCXMOIBQQ-NZQKXSOJSA-N 348.490 4.704 30 1 EJEF CC=CC=CC=CC=CC=CC(=O)CC=C1CC=C(O)[C@H](OC)C1 2356596102 FEGRFQVUVWGTAA-OAQYLSRUSA-N 326.436 4.924 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C=C2C(=O)CC[C@H](C)[C@]21C 2356782679 KBAIBFVLVFLAEU-CYFNAFFESA-N 328.408 4.541 30 1 EJEF CCCCCCCCCC(=O)CC(=O)NCc1c(F)cccc1F 72106795 UPYVOEVPLUTGKP-UHFFFAOYSA-N 339.426 4.681 30 1 EJEF O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CCCCC1 72183803 GWXPPJUJTFEJHE-LNVKXUELSA-N 347.418 4.649 30 1 EJEF C=C[C@H]1CN(CCC)CC[C@H]1CCC(=O)c1ccnc2ccccc12 84687180 FCEJHNWEJRBPQJ-ZWKOTPCHSA-N 336.479 4.732 30 1 EJEF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C[C@H]1O[C@@H]1CO)O2 96914576 MDYZXVPXJVXOMY-GOLQWDRCSA-N 348.527 4.627 30 1 EJEF COc1ccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1 299834970 UEIBVAAYFSZWHB-AWEZNQCLSA-N 326.417 4.704 30 1 EJEF C=CCC[C@@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815298 ZZRVQUOPPKNZMU-MEDUHNTESA-N 326.253 4.694 30 1 EJEF C=C[C@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@@H]2[C@H]1CCC[C@]2(C)C(=O)OC 2356378931 CQVYLMHTMDRLFX-KBAFEORJSA-N 332.484 4.672 30 1 EJEF CCCCCCCCC(=O)CCC=CC=C[C@H](O)CCCC(=O)O 2356736033 RRTYEHFGQWNQKK-IBGZPJMESA-N 338.488 4.815 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4ncccc4c3)C2)cc1 36382235 OCQLENYGTIEIGV-GOSISDBHSA-N 329.399 4.774 30 3 EJEF N#Cc1cccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c12 587113197 SYUBTRURARWIKQ-UHFFFAOYSA-N 338.292 4.669 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2ccc(CC)cc2[nH]1 587228699 WRYKYALUMLXZMH-UHFFFAOYSA-N 329.488 4.535 30 1 EJEF C=CCC[C@@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813647 DIPYDUPDNAEWQM-DIFFPNOSSA-N 338.264 4.694 30 1 EJEF CCOC(OCC)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904642 SINBNDKPNOGEAM-UHFFFAOYSA-N 344.838 4.820 30 1 EJEF C[C@]1(Cc2ccco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199557 YOKGJHGTXDJUMJ-GOTSBHOMSA-N 342.442 4.860 30 1 EJEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C 2356488242 FYTLCZSXKONUTF-MUVPWNSGSA-N 344.495 4.696 30 1 EJEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2cccc(Cl)c2)CC1 169312747 PNQKADMSBJCRMB-SLDJAQPHSA-N 349.931 4.663 30 1 EJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCC1=CCCCC1 587876812 OKWOMDBOCYERIP-UHFFFAOYSA-N 336.262 4.546 30 1 EJEF Fc1ccccc1NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl 1772647459 LQZJWYWVDMPEKH-UHFFFAOYSA-N 325.985 4.986 30 1 EJEF C=C[C@](C)(O)CC[C@H]1C(=C)C[C@H](OC(=N)O)[C@H]2C(C)(C)CCC[C@]12C 1857607505 AYUNKKNCHLXEPI-YRJWVXGYSA-N 349.515 4.990 30 1 EJEF O=C(O)CCCC#C/C=C/CCCC/C=C/C#C/C=C/Br 40918770 XQBBTNXASWDRIQ-XEFVWHOUSA-N 349.268 4.830 30 1 EJEF Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2ccc3ccccc3c2)n1 72186542 QZQUSGDRSLTTLI-ATJXCDBQSA-N 347.418 4.567 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@H]12 85887362 ORVROQPLYIDWBD-SMEHIUIPSA-N 330.468 4.638 30 1 EJEF in-man Cc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C#N)cc2)s1 95581659 ITHMBCYNXBVWGY-IBGZPJMESA-N 345.427 4.699 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](C[C@@H](C)C#N)(c1ccccc1)CC2=O 587469300 NBZGVLWOKRNZGW-IVZQSRNASA-N 349.430 4.755 30 1 EJEF COc1ccccc1-c1ccc(-c2nc3c(C#N)cccc3[nH]2)cc1 587932592 QOKSYMWQMJYWAV-UHFFFAOYSA-N 325.371 4.777 30 1 EJEF Cc1cc(C)cc([C@@]2(CC#N)c3c(F)cccc3C[C@H]3CCCN32)c1 963098785 HFAFJHAWOHIJBP-KNQAVFIVSA-N 334.438 4.620 30 1 EJEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)cc1 103993227 SFIYVCOJSXAMOP-CIJMEZBMSA-N 339.435 4.612 30 1 EJEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](C)S)CC2=O 587491038 HYBUSBJPSQDTRK-XCLFUZPHSA-N 342.460 4.524 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cnc(Cl)cc2c1 587909585 ZPCOMFPZFDZDBY-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(C2(c3nc4cccc(C#N)c4[nH]3)CC3(CCC3)C2)cc1 587935460 LJURWTOPCBIEED-UHFFFAOYSA-N 343.430 4.693 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 587966561 IYEIBOYROGCTPT-KTKRTIGZSA-N 330.309 4.786 30 1 EJEF C=C(C)[C@H](O)CCC(=C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356336886 ROJXIFULGRJUGQ-QLPKIABKSA-N 346.511 4.510 30 1 EJEF C=C(CC=CC=CCl)C[C@H](OC(=O)[C@H]1CCCN1C)C(C)(C)C 2356500718 ACHIHHQMGVRBRM-SJORKVTESA-N 339.907 4.684 30 1 EJEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccc4ccccc4c1)(C3)C2)NO 101666187 CKYMCMRHLJSWQP-KILAXVPQSA-N 335.447 4.573 30 1 EJEF CCC/C=C/C(=O)CCCCCc1cc(=O)c2ccccc2n1C 210762282 UTWHSVLWEMTLLK-WUXMJOGZSA-N 325.452 4.567 30 1 EJEF COc1ccoc1[C@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189642 LRIUVRYVSXLGAV-TZIWHRDSSA-N 344.414 4.501 30 1 EJEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@]31[C@@]2(C)C1CCCCC1 2356770510 XNIXJJPAGHZPBC-CGPRZAIMSA-N 330.468 4.609 30 1 EJEF CCCCCCCCN1CCC2(CC1)Cc1ccccc1C(=O)O2 42989631 MNZQZUIWQFOWAR-UHFFFAOYSA-N 329.484 4.595 30 1 EJEF O=C1/C(=C/c2ccccc2)[C@@H](c2ccccc2)Oc2ccc(O)cc21 96923792 YALFFTTYNFBYQD-DUBROFONSA-N 328.367 4.792 30 1 EJEF O=C1/C(=C/c2coc3ccccc3c2=O)Oc2cc3ccccc3cc21 103299802 IAFKYEWRLGOQSB-JAIQZWGSSA-N 340.334 4.562 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C\CC/C(C)=C/C[C@@H]12 169290292 NYEBMQJPLBYHSD-KEVQRMPVSA-N 346.511 4.966 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccn2)cc1 587907159 FUYLGRBDGWBXOU-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF N#Cc1cc2nc(Cc3ccccc3-c3ccccc3)[nH]c2cc1C#N 587959370 QTHVCKZJCQPBNX-UHFFFAOYSA-N 334.382 4.564 30 1 EJEF N#Cc1c(-c2ccccc2)[nH]c2nnc(C3CC3)c-2c1-c1ccccc1 1772598173 GCCRJQIBIKESRK-UHFFFAOYSA-N 336.398 4.993 30 1 EJEF O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCc1ccccc1 28641806 LTDUVNSCZUJEBU-SDNWHVSQSA-N 346.382 4.573 30 1 EJEF CCCCCCCCCCCCc1cccc([C@@H](O)[C@@H](N)CO)c1 36079866 YIJCVPLAUOUDGO-LEWJYISDSA-N 335.532 4.503 30 1 EJEF N#Cc1cccc(C(SCCN)(c2ccccc2)c2ccccc2)c1 84616046 FCSWXHOCMJBZFW-UHFFFAOYSA-N 344.483 4.542 30 1 EJEF C/C=C/C1=CC2=CC(=O)[C@]3(C)O[C@](CCCCC)(OC)C[C@@H]3C2=CO1 238750541 HDEPPKKHVHQOFH-BPMHHNNYSA-N 344.451 4.588 30 1 EJEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C1N=CC=N1 253637646 XHLPZHOALCXMQP-QFJIJFTOSA-N 338.495 4.616 30 1 EJEF N#Cc1ccccc1[C@]1(C2CC2)NCCc2c(Cl)cc(Cl)cc21 963118645 GOWQCJPFOQGETN-IBGZPJMESA-N 343.257 4.664 30 1 EJEF CCCCCCCCCCc1cn(CCCCC(=O)OCC)nn1 1772601989 RBEIKWCZAPUBSV-UHFFFAOYSA-N 337.508 4.695 30 1 EJEF O=C1Nc2cc3ccccc3cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 6584549 YLBUZRTZIIBPCU-KRWDZBQOSA-N 331.293 4.573 30 1 EJEF CN1[C@H]2CC[C@@H]1[C@@H](C#Cc1ccccc1)[C@@H](c1ccc(Cl)cc1)C2 40430682 JQOPCKBFNHXETR-FNAHDJPLSA-N 335.878 4.958 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc2ccccc2c1Cl 587910263 SDBQRUJHSIXJSD-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1-c1ccc(F)cc1 73298230 PEIRPJCUYQRMEP-UHFFFAOYSA-N 325.774 4.820 30 1 EJEF C=C1C[C@@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 169692788 AZJPPZHRNFQRRE-OVSDDOEQSA-N 337.507 4.663 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)C(C)(C)C)c1 587902056 HEZVUKIOTVQYLP-UHFFFAOYSA-N 342.822 4.683 30 1 EJEF CCCCC/C=C/CCOc1ccc2cc(C(=O)NO)ccc2c1 28103977 NWRHJZYWOLKOEW-VOTSOKGWSA-N 327.424 4.864 30 1 EJEF N#Cc1cc(C(=O)c2ccc(Cl)cc2)n2c1ccc1ccccc12 34646288 ATQPNWMXMFRGKV-UHFFFAOYSA-N 330.774 4.849 30 1 EJEF COc1cccc2c(N/N=C\c3ccccc3Cl)cc(C)nc12 48307265 OHFWBPQZYJCBKS-JAIQZWGSSA-N 325.799 4.651 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1ccncn1 96929590 ZLXDGGJAYXVNFA-TWOQFEAHSA-N 327.472 4.604 30 1 EJEF N#Cc1cc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c2cc1C#N 587165355 RUZXLAIATPQYAB-UHFFFAOYSA-N 344.374 4.841 30 1 EJEF C=CCOc1ccccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587476272 AIGSTAABGKBJPT-HXUWFJFHSA-N 338.403 4.616 30 1 EJEF COc1ccc(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)cc1 587935462 LMSLDZQKFQRDBC-UHFFFAOYSA-N 325.371 4.777 30 1 EJEF CC(=O)N=C1C=CC(=C2c3ccccc3N(C)c3ccccc32)C=C1 1772613579 YIDICKUIIZOUSI-UHFFFAOYSA-N 326.399 4.683 30 1 EJEF CC1(C)O[C@H](C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21 13439658 AGDLFZRDAMVXKE-CQSZACIVSA-N 338.354 4.852 30 1 EJEF N#C[C@H]1c2ccccc2O[C@@H](c2ccccc2O)N1c1ccccc1 16951710 NGSLQPUXZJMKEY-RXVVDRJESA-N 328.371 4.555 30 1 EJEF CCCCCCCCCC(=O)N1N=C2C(C)=CC=C[C@@]2(C)CN1C 43587399 NKRPCAXZQUYRNQ-FQEVSTJZSA-N 331.504 4.695 30 1 EJEF S=C(N/N=C/c1ccc(Oc2ccccc2)cc1)Nc1ccccc1 73220701 WMISKFAFKSKXGI-RCCKNPSSSA-N 347.443 4.799 30 1 EJEF C=CCOc1c(OC)cccc1-c1cc(=O)c2cccc(CC=C)c2o1 103294881 PNCOLESFFLNBFJ-UHFFFAOYSA-N 348.398 4.762 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C/C)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 104364360 ORVROQPLYIDWBD-LFIFVVCOSA-N 330.468 4.638 30 1 EJEF in-man CCCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)nc(C#N)n1 49112368 AKJKYYDGUADZBI-UHFFFAOYSA-N 325.721 4.640 30 1 EJEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@H]12 253644145 GVLIGTLAUZUYFV-FBJBWKCGSA-N 329.484 4.985 30 1 EJEF CCCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916847 WHVOMTZSGFMXGN-UHFFFAOYSA-N 330.786 4.870 30 1 EJEF C=CCOC(=O)N1CC[C@H]2C[C@H]1c1cc(-c3ccc(OC)cc3)ccc12 102836326 SOLIZAFIALYONP-UWJYYQICSA-N 349.430 4.919 30 3 EJEF C=CCc1cccc2nc(C[C@H](N)c3cccc4ccccc34)[nH]c12 587258227 BMOSVKJINNNNRP-IBGZPJMESA-N 327.431 4.687 30 1 EJEF CCCCOc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901645 LXGGGPFUFDCMIR-UHFFFAOYSA-N 329.827 4.510 30 1 EJEF CC=CC=CC=CC=CC=CC(=O)CC=C1CC=C(O)[C@@H](OC)C1 2356596101 FEGRFQVUVWGTAA-NRFANRHFSA-N 326.436 4.924 30 1 EJEF C[C@H]1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 13859979 JUQYDUYFGBPURU-SFHVURJKSA-N 334.463 4.869 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2ncccc2c1 587908896 LJCCUDQYEAGWBC-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cnc1Cl 587914024 SWZUKNJMMMFCNL-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF Cc1cccc(C#Cc2cccc(OCCCc3ccccc3)c2)n1 28362496 ANOFQBPMRAWWBD-UHFFFAOYSA-N 327.427 4.801 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@H]1OC)OC2=O 137779591 ODVCRTZCBFWAOL-SBZAKVGDSA-N 342.435 4.907 30 1 EJEF N#Cc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C(F)(F)F 586884072 NOBXFBJQLYNAGH-FSAGPHNTSA-N 345.368 4.921 30 1 EJEF C=CCC[C@@]1(CCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603163 NBWQUDXCTODKMT-GHTZIAJQSA-N 338.403 4.859 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccnc2)s1 587921339 ZWTKIOMFJRCZOZ-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF CC(C)c1c(O)c2c(c3c1OCO3)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H]2C=O 49052558 WZYATGGRHPWBCT-VTOVKPRRSA-N 344.451 4.624 30 1 EJEF biogenic,in-vitro C=C1C(=O)C(O)=C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 85888219 LCTAHCXHSCUOFI-JOXYBWGKSA-N 334.456 4.517 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c3c(c2c1)CCCC3=O 587907389 LFUSDDLIWRHVDQ-UHFFFAOYSA-N 349.817 4.749 30 1 EJEF CCCCCC[C@@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 1772575896 DIBNKUUJXGHEOE-KRWDZBQOSA-N 348.487 4.668 30 1 EJEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356517966 ZVAFNAGXPSZGMM-WUHBCXKYSA-N 332.484 4.864 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCO 238735042 RBLSXVITVQCZSU-UVRZSJBRSA-N 336.516 4.737 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Nc2ccccc2)nc1 587908489 XXFZSVMODPXSLG-UHFFFAOYSA-N 334.806 4.887 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc2ncn(C(C)C)c12 587911475 ITWNOUBKGAPZHQ-UHFFFAOYSA-N 349.821 4.551 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2c(C)ccc(C)c2[nH]1 587228508 RCFMGGFTCOGZJJ-UHFFFAOYSA-N 329.488 4.589 30 1 EJEF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1CCC#N)CC2=O 587469342 NPFLWDLQGCYYCR-JLTOFOAXSA-N 327.424 4.543 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)CC(C)C)c1 587904166 DDVXWUSXCQIJAN-UHFFFAOYSA-N 326.823 4.977 30 1 EJEF CC(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1 1857654367 MAKGZYJELLSHSM-FMIVXFBMSA-N 334.371 4.518 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](OC(C)=O)C(CO)=CCCC(C)=CC[C@H]12 2356463072 NYEBMQJPLBYHSD-DXBBTUNJSA-N 346.511 4.966 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)C[C@H](C)[C@H]3CCC=C(C)[C@@]3(C)C2)C1=O 2356607458 WAAPADPEUWXEFQ-UPOGBMBOSA-N 342.479 4.784 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)c2ccccc2)cc1 587905744 GYEQNUNTVJTFTH-QFIPXVFZSA-N 348.829 4.830 30 1 EJEF C[C@]1(c2ccc(C#N)cc2F)NCCc2cccc(-c3ccccc3)c21 962668961 ZFBIDGAOCBEFIL-HSZRJFAPSA-N 342.417 4.774 30 1 EJEF Cc1ccc2nc(-c3ccc(C#N)cc3)c(Cc3cccc(F)c3)n2c1 199364016 XAQFNOKNUOXFBL-UHFFFAOYSA-N 341.389 4.911 30 3 EJEF N#Cc1nc(Cl)cc2nc(-c3ccccc3-c3ccc(O)cc3)[nH]c12 586899458 XPJQERYLJJNUIV-UHFFFAOYSA-N 346.777 4.523 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2ccnc(Cl)c12 587911345 PXRHUVSHFQNRCY-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CC(C)N=C(N)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1 1857537362 QLNJLRPQLBKOPF-UHFFFAOYSA-N 339.826 4.794 30 1 EJEF CC(C)(C)C1CCC(CC2=C(C(=O)O)c3ccccc3C2=O)CC1 45334359 BPMPTFKLMNTHOJ-UHFFFAOYSA-N 326.436 4.964 30 1 EJEF CCCCCCCCOC(=O)Cc1cc2c3c(cccc3n1)CC2 587213411 ZRSDUVWPPPTFSR-UHFFFAOYSA-N 325.452 4.780 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C#N)C(C)C)cc1 587907017 BDGBQZWGKUVYQP-HXUWFJFHSA-N 339.822 4.675 30 1 EJEF c1ccc(C/N=C2/N[C@H](c3ccccc3)N(c3ccccc3)S2)cc1 653795175 VFSNOLVVJGDRLF-FQEVSTJZSA-N 345.471 4.999 30 1 EJEF C=C1CC[C@H](Br)C(C)(C)[C@]12CC[C@@](C)(O)[C@@H](Cl)C2 1628985 GUFLNPTXIUFEGF-VIRABCJISA-N 335.713 4.655 30 1 EJEF biogenic CCC(C)(C)N/C(=N\O)c1ccc(Oc2cccc3ccccc23)nc1 72101799 JGBITDISNNKASF-UHFFFAOYSA-N 349.434 4.941 30 1 EJEF O=C1/C(=C\c2ccccc2)[C@@H](c2ccccc2)Oc2ccc(O)cc21 96923790 YALFFTTYNFBYQD-OOIVEFLKSA-N 328.367 4.792 30 1 EJEF Cc1ccc([C@@]2([C@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587505383 KPICRHZVCPNNGT-IFMALSPDSA-N 349.405 4.596 30 1 EJEF CCCc1cnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12 95575712 WDHVSVUHUCQYGV-UHFFFAOYSA-N 344.462 4.542 30 1 EJEF N#C[C@@H](c1nc2ccccc2s1)[C@H](C#N)c1nc2ccccc2s1 169715837 UQVVYMQUDXKWKU-TXEJJXNPSA-N 346.440 4.821 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253640934 MNKHZNNYOXGHTI-SZZPLOMISA-N 329.484 4.697 30 1 EJEF CC(C)(C)OC(=O)N1CC[C@H]1c1[nH]c2ccc(F)c(Cl)c2c1C#N 587632398 WEVCMLPQVNLRSA-LBPRGKRZSA-N 349.793 4.514 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c1CCCN2 587911649 ZCVCCGWPAQAUPZ-UHFFFAOYSA-N 332.230 4.760 30 1 EJEF C=CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 1857576367 GAYMYGUPXOUDNR-GCSHOIHQSA-N 326.480 4.890 30 1 EJEF CC(=CCc1cc(O)ccc1O)CC[C@H]1C(C)=CC(=O)CC1(C)C 2356541782 IAJLWFBMALYGIU-IBGZPJMESA-N 328.452 4.928 30 1 EJEF O=C1C(Cl)=C(Oc2cccc3ccccc23)C(=O)c2ccccc21 73138170 ZZOFVLJORAWMTE-UHFFFAOYSA-N 334.758 4.748 30 1 EJEF O=C1C(O)=C(CSc2ccc3ccccc3c2)C(=O)c2ccccc21 95598334 HOHZAYDCTSIZQS-UHFFFAOYSA-N 346.407 4.823 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1 587188451 RGVAMTOTJBKNQU-JTQLQIEISA-N 326.197 4.619 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1CC(F)(F)F 587912552 KKYWXRNWRKLIIX-UHFFFAOYSA-N 342.719 4.992 30 1 EJEF CCC(C)(C)[C@@]1(CC#N)NC2(CC2)Cc2ccc(Br)cc21 961748975 KFPQFJLRPYAQSK-SFHVURJKSA-N 347.300 4.673 30 1 EJEF C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@H](OC(C)=O)C1)C2(C)C 2356802560 SKCHLYIPAWXPTH-QZTJIDSGSA-N 330.468 4.926 30 1 EJEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1F)c1cccc2ccccc12 28865661 BOSKVKGTHPQETE-PZJWPPBQSA-N 347.389 4.814 30 1 EJEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(CO)[C@@H](OC(C)=O)CC[C@]23C)C1 146732868 AUMHUSASFFPCHH-LUDAKILFSA-N 346.511 4.656 30 1 EJEF Cc1nc(-c2c[nH]cc2-c2nc3cc(C#N)cc(Cl)c3[nH]2)cs1 587021810 QFGYDUHLJIJAJR-UHFFFAOYSA-N 339.811 4.515 30 1 EJEF N#Cc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1N 587248664 DRHAQEDVYOLHHI-UHFFFAOYSA-N 334.382 4.990 30 1 EJEF Cc1cc(OC(F)(F)F)ccc1C(=O)c1coc2cc(C#N)ccc12 587277677 CBYKZMDCCIFCTD-UHFFFAOYSA-N 345.276 4.743 30 1 EJEF N#Cc1c(-c2ccc(Br)o2)[nH]c2cc(Cl)c(F)cc12 587628701 SWBFQUJMYGFSBZ-UHFFFAOYSA-N 339.551 4.855 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(-c2ccc(F)cc2)no1 587916817 RVFHRVUHFCHTPZ-UHFFFAOYSA-N 341.769 4.737 30 1 EJEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CC)C[C@@]21C 1857744447 CIUYFFKCKVMDHE-UFEFDCGUSA-N 338.491 4.583 30 1 EJEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CCC3=C(C(C)C)CC[C@@]3(C)C[C@]12O 2356408643 LLFBLLHBYWGBOX-CMOCDZPBSA-N 346.511 4.942 30 1 EJEF N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc2ccccc12 28255568 IGOHNTALVXPTDL-UHFFFAOYSA-N 325.371 4.749 30 1 EJEF CC(C)C(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 33855475 MQWCOABOWPSCHR-UHFFFAOYSA-N 326.994 4.733 30 1 EJEF Oc1oc(-c2cccc3ccccc23)nc1/C=N/Cc1ccccc1 101533242 AACOOWOKZWQECM-HYARGMPZSA-N 328.371 4.820 30 1 EJEF C=CCc1cccc2nc([C@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c12 586918663 ZLVRFFAQXHABLN-VGOFRKELSA-N 346.430 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(N)c1Cl 587900618 UAYJQPIUNIRCIH-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF COc1ccc(Cl)cc1C#Cc1nccc2cc(Cl)ccc12 587913237 KNXUWPBQCQBLMP-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1C[C@H]2c3c(O)cc(CCCCC)cc3OC(C)(C)[C@@H]2C[C@H]1O 13446974 YRXPGUPXVCGYGF-BRWVUGGUSA-N 330.468 4.707 30 1 EJEF C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C/C=N/O)CC[C@H]12 253644152 GVLIGTLAUZUYFV-XOEAXBQJSA-N 329.484 4.985 30 1 EJEF CCOc1ccc(OCC)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)c1 587778525 OTBZZBZPGZSPMQ-UHFFFAOYSA-N 341.798 4.552 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1C(F)(F)F 587914061 VGYKZHQFGZBHTH-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@@H](C)CCC=C(C)C 2356671399 YDSMAAMREUSOON-LZWOXQAQSA-N 330.468 4.784 30 1 EJEF C=CCNCCS[C@@H]1Cc2ccccc2Oc2ccc(F)cc21 27555514 ACFUUQIZKFXESP-LJQANCHMSA-N 329.440 4.724 30 1 EJEF COc1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1 28474332 HIQQWWKTZLFIMI-UHFFFAOYSA-N 342.807 4.687 30 1 EJEF Clc1ccc([C@H](ON=C2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)cc1 49126311 XSARJROKKWDIKL-WSTZPKSXSA-N 340.854 4.716 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3cccs3)cc12 202399094 ZSXPHTRDHVFXCW-UHFFFAOYSA-N 344.395 4.929 30 1 EJEF Cc1c(Br)csc1C(=O)c1coc2cc(C#N)ccc12 587279583 MNIAKKJYGMCHDV-UHFFFAOYSA-N 346.205 4.668 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2cccc(Cl)c2cn1 587913126 HXVAPAPPCKFQDQ-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@]2(C)[C@H]1CCC1=CC(=O)OC1 13329795 ZOOLSWODYMPPIZ-LXGFNABISA-N 332.484 4.674 30 1 EJEF biogenic CCCC[C@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 33360058 FTEBGBCQCYMDPH-QGZVFWFLSA-N 335.241 4.594 30 1 EJEF CCCCCc1cc2c(Cc3cccc(C#N)c3)cccc2[nH]c1=N 473120534 OBILKWGPRFFENO-UHFFFAOYSA-N 329.447 4.843 30 1 EJEF Fc1cnc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2c1 587092799 HFEZYLZLJFYLEN-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c([N+](=O)[O-])cccc12 587910096 JSVCOYXKXIFVMV-UHFFFAOYSA-N 337.762 4.810 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)cn1 587912868 AFQBEGWWAVTZBX-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF CC#CCCCCCCCc1nc2cc(Br)c(C)nc2[nH]1 587956921 MBDZOTGKESJASI-UHFFFAOYSA-N 348.288 4.935 30 1 EJEF C=CCOc1ccc2c(c1)[C@@]1(C)Cc3cnc(C)nc3C(C)(C)[C@H]1CC2 1857599577 AVZBVHCXMOIBQQ-NFBKMPQASA-N 348.490 4.704 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](CC(=O)O)C(=O)O 2356688211 RSEYVPTZBUIQHY-UIVXKWKOSA-N 336.472 4.741 30 1 EJEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@@]4(C)C(C)=CCC[C@]243)C1=O 2356798318 PDIGRLOKBZYAFV-HIAIUQMRSA-N 340.463 4.538 30 1 EJEF CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C 38147745 XVQDUFDWJSXDDR-UHFFFAOYSA-N 348.427 4.651 30 1 EJEF N#Cc1ccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587149230 ISKFJBDVKKXUDI-HXUWFJFHSA-N 342.377 4.775 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 587187279 FSNFCNKNTNHMLU-VIFPVBQESA-N 344.187 4.759 30 1 EJEF C=C1C[C@@H]2C[C@H](C1)CC1(CC(=O)c3ccc(O)c(CCC)c3O1)C2 587483242 PYRHVTQKYUDNEG-YLQYIJTPSA-N 326.436 4.815 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(F)ccc(F)c1Cl 587914606 DOUQVDBCGIJIDP-UHFFFAOYSA-N 327.157 4.874 30 1 EJEF C/C(O)=N\c1ccc(-c2ccc3nnc(-c4ccccc4C)n3c2)cc1 82081952 NMIZCWZYHUAVIL-UHFFFAOYSA-N 342.402 4.980 30 1 EJEF CCCCCCCC[C@H](CCC/C=C/C(=O)O)Cc1c[cH-]c(=O)nc1 103564744 ZOKVABLIDLZXNE-LVMGUKCRSA-N 346.491 4.881 30 1 EJEF biogenic,in-vitro N#Cc1ccc2c(C(=O)c3c(F)cccc3C(F)(F)F)coc2c1 587278886 WCVQSDZADCQSMO-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)ccc(Cl)c1O 587900031 JCWYUUNVWAMDMH-UHFFFAOYSA-N 327.594 4.761 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C2CCOCC2)cc1 587906696 OLUOCTATGGYCHJ-UHFFFAOYSA-N 326.823 4.642 30 1 EJEF CCCc1cc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc(C#N)n1 58487881 YLWGTLCVWLJFOC-UHFFFAOYSA-N 349.356 4.774 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC=C(C)C(=O)O 2356729557 RCGJFGZCUCRYOJ-XAMWDVODSA-N 334.456 4.661 30 1 EJEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)N2 102059167 BQMJKMAICDRELB-YVLHZVERSA-N 337.419 4.651 30 1 EJEF CC1=CC(=O)[C@H]([C@@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)C(C)(C)C1 963102345 JVVFUSFVAISWHK-PIPMEXSNSA-N 341.470 4.623 30 1 EJEF CCCN1[C@@H](C)Cc2ccccc2[C@]1(CC#N)c1cccc(N(C)C)c1 963238102 ZMSPJLHGPDLANH-MBSDFSHPSA-N 347.506 4.566 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)C[C@@]2(C)C(=O)OC 2356489852 MMAZRTXHPZQWSS-YXYSEUPNSA-N 330.468 4.640 30 1 EJEF CCOC(=O)[C@@H](C#N)[C@H](c1ccc(C)cc1)c1cccc2ccccc12 28865648 CZWGNLKMGONOQT-FCHUYYIVSA-N 343.426 4.983 30 1 EJEF O=C(c1ccccc1)[C@@H](c1ccccc1)[n+]1csc2ccccc21 38142120 UMIMDAXKNOBPTC-HXUWFJFHSA-N 330.432 4.661 30 1 EJEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)Nc2ccccc2)cc1 72103585 DGCJQFXJZZQTAE-UHFFFAOYSA-N 333.391 4.739 30 1 EJEF CCCc1c(O)ccc2c1O[C@H](c1cccc(Cl)c1C#N)CC2=O 587462050 VXUANWLBUDVGPJ-SFHVURJKSA-N 341.794 4.576 30 1 EJEF C/N=C(/N)Nc1ccc(OCC2CCCCC2)c(-c2ccccc2)c1 28012281 VCYTYHVIEQECMD-UHFFFAOYSA-N 337.467 4.669 30 1 EJEF C=C1C[C@H](CC)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 40723409 CHAXMGNWVCGIMO-VQROGVPDSA-N 337.507 4.663 30 1 EJEF CCCCCCCCC[C@@H](O)C(=O)OCCCC(=O)CCCC 238751396 TXHILKJMFPGERM-GOSISDBHSA-N 328.493 4.571 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(Cl)ncc12 587911199 NHQMIILRWFUKNU-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF Cc1ccc(/N=C2\CCCN2C(=O)c2ccc(F)cc2)cc1Cl 341112 FDOIYMRNNIWNBP-HEHNFIMWSA-N 330.790 4.754 30 1 EJEF CO[C@]1(C)/C=C/[C@H](C(C)C)CC/C(C)=C\CC[C@]2(C)O[C@@H]2[C@H](O)C1 96914357 TWRIPAVLXRTSCN-HTEFKWDWSA-N 336.516 4.649 30 1 EJEF CCN(CC)c1ncnc2sc(C#N)c(-c3ccc(Cl)cc3)c12 96922358 ZIWSBOWQBMJRST-UHFFFAOYSA-N 342.855 4.730 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C/c1ccccc1 135713504 YFRKHXMWWXHTRT-WYQIRTEWSA-N 340.507 4.832 30 1 EJEF CCC(Nc1ccccc1C)=C1C(=O)CC(c2ccccc2)CC1=O 169343856 LGASHGZGNFCIPT-UHFFFAOYSA-N 333.431 4.787 30 1 EJEF C=CCc1cccc2nc(-c3sc([C@@H](C)OCC)nc3C)[nH]c12 587015155 YXGXQPBNCCUEDI-GFCCVEGCSA-N 327.453 4.821 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2cccnc2)c1 587905519 XQEBCIGTCLUYAZ-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF N#Cc1ccccc1-c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1 653861644 FNUVUHDKZCFQMA-UHFFFAOYSA-N 329.359 4.746 30 1 EJEF N#Cc1ccccc1CN1CCC(F)(F)[C@@H](CCc2ccccc2)C1 1772634341 QQSFZDUKBGDGFJ-FQEVSTJZSA-N 340.417 4.648 30 1 EJEF O=C(O)CCCC=CC#CC=CCCCCC#CC=CBr 2356540483 ZNKRCGJTYRACDZ-UHFFFAOYSA-N 349.268 4.830 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(C)=O)[C@H]1O 2356592592 CZYLKMDUSDISJG-PYXMZCFHSA-N 346.511 4.656 30 1 EJEF CC1(C)OC(=S)Nc2ccc(-c3cc(Cl)cc(C#N)c3)cc21 13488856 HDYOFEAGTBBGEN-UHFFFAOYSA-N 328.824 4.841 30 1 EJEF C=CCc1cc(C(=O)NC2CCC(C(C)(C)C)CC2)ccc1OC 84732478 IZYWWJJZOQCSSP-UHFFFAOYSA-N 329.484 4.758 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c2ccccc12 587909833 AHZZZYKOGASJAH-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=C)C=C[C@@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C 2356711273 QPTQMTHCYJZSRH-GPQLQYNLSA-N 346.511 4.986 30 1 EJEF CC1(C)CN(C2=CCCC2=O)c2cc(C(F)(F)F)ccc2S1 3459 FAJYHBDTDLPAAM-UHFFFAOYSA-N 327.371 4.643 30 1 EJEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C 13651800 GYCQLKSUNMRFFT-ZGIWMXSJSA-N 338.491 4.601 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)[C@@H](C)CC[C@]3(C)C(C)=CCC[C@H]32)C1=O 49793313 DVKAFVFWYAIMKZ-SFPRVHAESA-N 342.479 4.784 30 1 EJEF C=CCOc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587522055 FUSAJENTPJQGGK-OAQYLSRUSA-N 334.415 4.837 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)F)c([N+](=O)[O-])c1 587914337 BFPQZPXAFVLDCD-UHFFFAOYSA-N 337.709 4.594 30 1 EJEF COC1=CC(=O)C=C(C=C2[C@H](C)CC[C@@H]3C(C)(C)CCC[C@@]23C)C1=O 2356523701 BKTCSIDMJZGVQO-WTGRHJARSA-N 342.479 4.784 30 1 EJEF C=CCCC=CCCCCCCC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356770624 CRMFIKHGVDDODO-YLJYHZDGSA-N 337.504 4.696 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 36378987 YUIVXEVWYIALMF-RHDWAJSZSA-N 348.483 4.749 30 1 EJEF C=CCOc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 82230164 OFYACDACKAHLKQ-FQEVSTJZSA-N 349.430 4.793 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccccc2C=O)n1 587910614 KHBPDDYINKLOOQ-UHFFFAOYSA-N 347.801 4.623 30 1 EJEF C=C1CC[C@H]2[C@H](C(C)C)CC[C@H]2C=C[C@](C)(O)CC[C@@H]1OC(C)=O 2356333891 XBAFJMNDOVYNFK-WHZJULEDSA-N 334.500 4.654 30 1 EJEF CCCCCCCCCCCCCC[C@@H](C)C(=O)OC[C@H](O)CO 2356789806 DSOYABYKFGNXJF-RTBURBONSA-N 344.536 4.610 30 1 EJEF COc1ccc(C(=O)/C=C/C=C(\Cl)c2ccc(F)cc2)c(OC)c1 45356639 SSJQUUSGAGKIAS-PJXRBBBZSA-N 346.785 4.862 30 1 EJEF C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O 98084878 AFJZAWYBFBJUEH-SEIPJRMCSA-N 338.403 4.682 30 1 EJEF Fc1cccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c1C(F)(F)F 587098607 VABWZAOVYNGHHC-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF N#Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C(F)(F)F 587160846 HJDMGSKTINZYRQ-QWHCGFSZSA-N 345.299 4.864 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(N2CCCC2)c1 587904596 RMWCVYQFSJOOEE-UHFFFAOYSA-N 325.839 4.657 30 1 EJEF N#Cc1cc2nc([C@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1C#N 587956324 WZSLHMUMERVTKH-HXUWFJFHSA-N 348.409 4.681 30 1 EJEF C=C(C)c1cc(O)cc2c1CC[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 1857648043 FMOJKWMRDUHAFP-NRSPTQNISA-N 328.452 4.609 30 1 EJEF C#CCOc1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)cc1 169337443 HLPJCWOPZIHKPS-UHFFFAOYSA-N 345.185 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)cc1Cl 587899599 AQZNWJYXGJIHHH-UHFFFAOYSA-N 327.594 4.761 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cccnc2c1Cl 587902989 UCLQJCQHHVOZQN-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CCO/C(O)=C1/C(=O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1 100484675 DIKFQTBWRBSGNL-JXOBNOEMSA-N 348.398 4.518 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587189985 HENLUTMDWDRMMI-SECBINFHSA-N 332.190 4.881 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1-n1cccc1C=O 587901303 YSAVUCGGZQNQEV-UHFFFAOYSA-N 349.817 4.660 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2c(c1)C(=O)CC2 587907010 AWYVIPXPESZKTQ-UHFFFAOYSA-N 331.198 4.531 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1Br 587915901 ZYMPLZHPEXSHLN-UHFFFAOYSA-N 339.591 4.650 30 1 EJEF N#Cc1nc(Cl)cc2nc(/C=C/c3cccc4ccccc34)[nH]c12 587967299 GTAVQRCSSFDDHQ-CMDGGOBGSA-N 330.778 4.807 30 1 EJEF CCCCCCC=CCCCC[C@H](CCN)C[C@@H](C(=O)O)[C@@H](C)O 2356322659 WRUCFUNVMYXLNX-GUDVDZBRSA-N 341.536 4.510 30 1 EJEF C=C1CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)Cl)[C@H](O)[C@H]2C(C)=CC[C@@H]12 2356454549 PEOMURHAYCFSHU-ODFNQHECSA-N 340.935 4.691 30 1 EJEF Cn1c2ccccc2c2c(-c3ccccc3)cc3c(c21)C(=O)C=CC3=O 1638092 COGCSINBDKTCRW-UHFFFAOYSA-N 337.378 4.934 30 1 EJEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)N(C)C 84705940 JLNDROQZENXWHE-UFYCRDLUSA-N 329.569 4.750 30 1 EJEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1C(F)(F)F 587278975 YFSKGBXIKKQIQN-UHFFFAOYSA-N 329.277 4.863 30 1 EJEF Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)[C@H]3CC[C@@H]2N3C)c1 35470832 TVTUZJOOHPRPGA-DWDXMDAUSA-N 343.470 4.816 30 1 EJEF Cc1ccc(/N=N/C=C2/Nc3ccc(Br)cc3C2=O)cc1 49784660 MDLZYQRXAHMIOO-BNLFLZSFSA-N 342.196 4.991 30 1 EJEF CSc1ccc(COCC#C[C@@H](O)c2ccc(C(C)C)cc2)cc1 82153758 ZOQDOFLGVFJGBQ-OAQYLSRUSA-N 340.488 4.786 30 1 EJEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(CC=C)c2)ccc1O 90735493 VXIDTGMWZXXZHP-MKICQXMISA-N 346.426 4.851 30 1 EJEF C[C@@]1(c2ccc(CC#N)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587531619 LZJLEAZWPSZECA-FQEVSTJZSA-N 337.444 4.574 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nccs2)cc1 587920251 BBGGCINWSJHEMH-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356766780 BJANWPXNKOLWEW-IZZBFERCSA-N 334.500 4.657 30 1 EJEF C=CCC1=CC=C/C(=C\Nc2ccc(C)cc2Br)C1=O 103979769 TZLLVEQEHZYHPY-SDNWHVSQSA-N 330.225 4.695 30 3 EJEF C=C1O[C@@](C)([C@H](O)CC/C(C)=C\CO)CCC[C@@H]1CCC=C(C)C 238765066 LDVNHJUFJRUVRW-ZUYMICGTSA-N 336.516 4.902 30 1 EJEF C=CC[C@H](C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349929 CXFCTNMVOQIJPH-DRWCTHJISA-N 340.394 4.861 30 1 EJEF N#Cc1c(C2CCCCC2)[nH]c2c1c(Br)cc1n[nH]cc12 587623538 VQXBXPPUHXYQLV-UHFFFAOYSA-N 343.228 4.726 30 1 EJEF N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2c(C(=O)O)cccc12 587637866 PXQGFTRLKZYNOU-UHFFFAOYSA-N 348.255 4.563 30 1 EJEF C=CCC[C@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815826 QLNIQMDEOLPKOZ-PIGZYNQJSA-N 338.264 4.694 30 1 EJEF Cc1cc(C)cc(N2C(=O)c3ccccc3[C@@H]2/C(O)=N/C2CCCC2)c1 218483 CMLDVTBHZZUETD-HXUWFJFHSA-N 348.446 4.904 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@H]2C1 58568523 RNLWFDRAYXSZPJ-UZLBHIALSA-N 344.499 4.999 30 1 EJEF N#Cc1cccc([C@@]2(Cc3ccccc3)c3ccccc3-c3nccn32)c1 72110159 BXTNFBLUOIHDMG-DEOSSOPVSA-N 347.421 4.770 30 1 EJEF COc1cccc(/C=C/C(=O)c2ccccc2)c1-c1ccc(O)cc1 103296692 SXMIGGCWYFRONZ-NTCAYCPXSA-N 330.383 4.964 30 1 EJEF CCCc1c(O)ccc2c1O[C@H](C(CC)(CC)CCC#N)CC2=O 587468219 IXAYCFRQPPMSKV-SFHVURJKSA-N 329.440 4.789 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(C)=O)c1Cl 587915311 OLDWUUMLJHFXFS-UHFFFAOYSA-N 337.177 4.744 30 1 EJEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356598588 UZROOFLUFHWOJQ-WRYGONFVSA-N 332.459 4.672 30 1 EJEF C/C=C1\C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 153435967 UEXMYUKBZWZWNP-QNEDSEMZSA-N 329.528 4.742 30 1 EJEF CC1=C(CCCCCCCCCCO)C(=O)c2ccccc2C1=O 1857618577 CASWCSUJRWIELK-UHFFFAOYSA-N 328.452 4.885 30 1 EJEF COc1cccc(OC)c1/C=C/C(=O)c1c(Cl)cccc1Cl 84618874 ZYTSTBJDQYMCOH-MDZDMXLPSA-N 337.202 4.907 30 1 EJEF N#Cc1c(Cl)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499979 XAPWITHIYYXASB-LJQANCHMSA-N 337.806 4.797 30 1 EJEF C=CCC[C@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905621 BWXBOAHQWVICME-IBGZPJMESA-N 326.823 4.748 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=NO)CC[C@@H]32)C1 2356563675 MAIMKJVHBJVMBS-JUPNMBMKSA-N 347.499 4.791 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(-c4ccccc4F)o3)coc2c1 587278974 YEXMEQYKDHNWPU-UHFFFAOYSA-N 331.302 4.935 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C(=O)OC)[C@@H]1CO1 2356491755 OTHKZJXITUPWCP-BMQTXXJKSA-N 332.484 4.674 30 1 EJEF C#CCCCCCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O 2356519342 XQMNRPUXUUOJTM-ICSRJNTNSA-N 334.500 4.924 30 1 EJEF CCCCCCCCCCCCCC[C@H](O)CN1CCOCC1 73199082 WJISBOHXNWYBAK-FQEVSTJZSA-N 327.553 4.771 30 1 EJEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1c(C)c(C)cc(C)c1C)N2 102063132 RDQWKMKGZCXYNG-ZDLGFXPLSA-N 337.419 4.587 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@H]12 104364354 ORVROQPLYIDWBD-YEYOQAAWSA-N 330.468 4.638 30 1 EJEF in-man N#Cc1cc(-c2ccc3oc(NC4CCCCC4)nc3c2)ccc1O 149149429 QLQDDSOZPWOBQH-UHFFFAOYSA-N 333.391 4.817 30 1 EJEF O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCC1CCCC1 169350427 CHIKRZLWWZVECI-JLHYYAGUSA-N 338.403 4.563 30 1 EJEF O=C(CCCCC#Cc1cccc(F)c1)c1ncc(-c2ccccn2)o1 14979973 CAKYMZGCDUJSHV-UHFFFAOYSA-N 348.377 4.671 30 1 EJEF C[C@H]1CCCCCCCCCCCCC2=CC(=O)C=C(O)[C@@]2(O)O1 13376643 HDXDCHDUWWJIFC-JXFKEZNVSA-N 336.472 4.726 30 1 EJEF biogenic C[C@H](C#N)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 34801414 RUSXTWFXTUGHQG-XGJIIUMCSA-N 342.527 4.626 30 1 EJEF CCCCCCCCCCc1ccc(C(=O)NC2(C(=N)N)CC2)cc1 49783633 LDQNXMJQSDQNMK-UHFFFAOYSA-N 343.515 4.568 30 1 EJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 103520522 MIUUEIGKYLPJIM-KAKMCVKYSA-N 345.826 4.711 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(Br)c2[nH]1 587067003 KQMCPCNHKRZMNH-UHFFFAOYSA-N 345.627 4.687 30 1 EJEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2c(C(=O)O)cccc12 587638737 OUNGPQRFEXYPHR-UHFFFAOYSA-N 335.750 4.539 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(NC(C)(C)C)c1 587902570 YVRPHZIRLKSPRY-UHFFFAOYSA-N 328.843 4.541 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1C(F)(F)F 587915227 SWSXJXNFBAZWFZ-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 2356779107 MAJDPHJRRGCCME-FWKCKQQBSA-N 342.523 4.894 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)C(COC(C)=O)=CCCC(C)=CC[C@@H]12 2356801178 QLPDIAOYBZNCDB-MYGLTJDJSA-N 346.511 4.966 30 1 EJEF Cc1cccc(Oc2ccc(/C(=N/O)N(C)C3CCCCC3)cn2)c1 72186317 WMKWSKJKNQVEOV-XDOYNYLZSA-N 339.439 4.583 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(C)=O)c1F 587916087 BUYSSSNJVKQHBM-UHFFFAOYSA-N 337.177 4.744 30 1 EJEF C=CCOc1ccc(OCC=C)n1-c1ccc(O)c(-c2ccccc2)c1 587926840 QNPYICDBCKBVHK-UHFFFAOYSA-N 347.414 4.980 30 1 EJEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1857538742 WGIMTKVWTJMLDA-AVHOWJOZSA-N 329.484 4.985 30 1 EJEF C=CC[C@@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 40891930 UAWIOOOQDGTXGP-NRFANRHFSA-N 337.438 4.964 30 1 EJEF COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 96927834 SNCIVPODHNWMDH-BQYQJAHWSA-N 345.782 4.770 30 1 EJEF Fc1cc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c(F)c1F 587097241 HIVMEJCVMTZIRY-UHFFFAOYSA-N 334.194 4.805 30 1 EJEF CCCCCC#C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819045 KQYMMMANAXIJPB-IUODEOHRSA-N 338.264 4.747 30 1 EJEF C=C1CC[C@H]2[C@H](C(C)C)CC[C@H]2C=C[C@](C)(O)CC[C@H]1OC(C)=O 2356333889 XBAFJMNDOVYNFK-AFDCHOCNSA-N 334.500 4.654 30 1 EJEF COC(C)(C)C1=C[C@@H]2O[C@]2(C)CCC=C(C)CC[C@H]2O[C@@]2(C)CC1 2356795592 MHCZPWKKJRTQEQ-JYRKZWEQSA-N 334.500 4.953 30 1 EJEF C#CCN(C(=O)c1ccccc1)c1nc(-c2ccc(C)cc2C)cs1 207424957 ONFSCUZCRWCKGA-UHFFFAOYSA-N 346.455 4.707 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CC2)c(Cl)c1 587903567 JSMFQIFGYNBKEK-UHFFFAOYSA-N 345.225 4.995 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1ccccc1C 587903697 XIBXWIGOFGHYBI-UHFFFAOYSA-N 334.806 4.514 30 1 EJEF COc1ccc(Cl)cc1C#C/C=C(/Br)C(F)(F)F 587912516 JJIXZMYBNLURPD-NYYWCZLTSA-N 339.538 4.541 30 1 EJEF C[C@@]1(Cc2ccco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963199565 YOKGJHGTXDJUMJ-XZOQPEGZSA-N 342.442 4.860 30 1 EJEF C=C[C@]1(C)CC[C@@H](C(=CC=CC(C)(C)O)C(=O)OC)C[C@@H]1C(=C)C 2356504379 PBIJNALJZZMONL-HGHGUNKESA-N 332.484 4.598 30 1 EJEF CCCCCCCCCCCCCC=C(C(=O)OC)[C@@H](O)C(C)=O 2356566405 GRBBECUHXQCEBW-IBGZPJMESA-N 340.504 4.737 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(CC(=O)O)C(=O)O 2356741213 VTLLVHKCLALDAF-JXXFODFXSA-N 334.456 4.661 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]23C)O1 2356780985 HFWSHEGCAPRVLI-ZNLALGPPSA-N 334.500 4.896 30 1 EJEF CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC1=CCCC1=O 2356471110 KUTRRKIYJVTIAU-VMRPVKRXSA-N 328.452 4.695 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CCCCC 2356471478 XWQGXSOXZHQUNY-LEKSSAKUSA-N 334.500 4.952 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)[C@H](C)CC 2356542574 XPMMTTNXOJJJFO-BPQIPLTHSA-N 334.456 4.668 30 1 EJEF N#Cc1c(O)nnc(-c2ccccc2Cl)c1-c1ccccc1Cl 17174824 VMNDNKMFMBVFLS-UHFFFAOYSA-N 342.185 4.695 30 1 EJEF COc1csc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1 40847978 GOICEBKGJGKALQ-UHFFFAOYSA-N 346.407 4.616 30 1 EJEF N#Cc1c(/C=C/c2c[nH]c3ccccc23)c2cc(Cl)ccc2oc1=O 71296852 KXUHVKVTQVGYPM-FNORWQNLSA-N 346.773 4.970 30 1 EJEF COc1ccccc1NC(C)=C1C(=O)CC(C2CCCCC2)CC1=O 169344573 ZIWZXYSWLFMVKW-UHFFFAOYSA-N 341.451 4.510 30 1 EJEF C=CCc1cccc2nc(-c3ccc(OC)cc3C(F)(F)F)[nH]c12 587098873 YDMQHZFQFJJWBX-UHFFFAOYSA-N 332.325 4.986 30 1 EJEF C/C(=N\Nc1nc(-c2ccccc2)cs1)c1sc(C)nc1C 1772631108 CNMCOWODBCTKMT-YBFXNURJSA-N 328.466 4.720 30 1 EJEF Cc1cccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)c1 3595525 CYDFCIPXVXSAHP-UHFFFAOYSA-N 328.375 4.757 30 1 EJEF CCCCCCCC[C@@H]1O[C@H]1C/C=C\CCCCOCC(=O)O 43366118 YPTMDSSMBPSYPO-MPDPAFJNSA-N 326.477 4.722 30 1 EJEF N#Cc1ccc(Oc2ccc(-c3cc4ccc(C#N)cc4[nH]3)nc2)cc1 45374596 JRKQIUTZPVEJDQ-UHFFFAOYSA-N 336.354 4.766 30 1 EJEF C=CCC(=O)NCC[C@H]1C[C@@H](c2ccccc2)Cc2ccc(OC)cc21 45497248 DVCGMJAEFTUMDT-PMACEKPBSA-N 349.474 4.591 30 1 EJEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500936 ALXOZYGIZWLWGO-JOCHJYFZSA-N 331.415 4.648 30 1 EJEF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356597717 SGBLZTLTOQYIDO-VJFZRCKQSA-N 341.539 4.861 30 1 EJEF C=CCOC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12 49072831 FXMQQLLQLPCIBE-UHFFFAOYSA-N 327.771 4.618 30 1 EJEF CO/N=C1\C[C@@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)c2ccc(C(C)C)cc21 64559512 JMXDZIYHVMXMRA-GROVQPJPSA-N 343.467 4.713 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 587187739 KKPMYPSWZAVYJQ-ZDUSSCGKSA-N 349.397 4.953 30 1 EJEF C=C(c1ccc(C)c(O)c1O)[C@H](CC=C(C)C)OC(=O)C(C)=CC 2356641502 SCWFHGJMMYKSLU-KRWDZBQOSA-N 330.424 4.654 30 1 EJEF C[C@]12C=CC(=O)C(Cl)=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O 2356651743 AGUNEISBPXQOPA-CMKQGYTDSA-N 334.887 4.612 30 1 EJEF C[C@@]1(Oc2cccc(C#N)c2)CCN(Cc2csc3ccccc23)C1 61896128 NVORSCIQRSKSFA-OAQYLSRUSA-N 348.471 4.816 30 3 EJEF COc1cccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)c1 13528563 FYQWRIKOSBGXFW-XQNSMLJCSA-N 330.431 4.732 30 1 EJEF CCCCCCCCCN1CCN2CCc3ccc(F)cc3[C@H]2C1 299811221 QKPNJDPCFKMCQM-OAQYLSRUSA-N 332.507 4.791 30 1 EJEF Nc1sc(C#Cc2ccccc2)cc1C(=O)c1ccc(Cl)cc1 299825866 KZBRJECKURDTAY-UHFFFAOYSA-N 337.831 4.615 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(CC)cc1)CC2=O 587469990 RMDFHOKXMVYRMM-JOCHJYFZSA-N 349.430 4.681 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)nccc2c1 587907013 BAFNQRVRODHCFC-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1cc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)ccc1O 653699443 NYNAPCKCOMDKDO-KLCVKJMQSA-N 334.415 4.929 30 1 EJEF COC1=C/C(=C2/CC(c3ccccc3)=Nc3ccccc3N2)C(=O)C=C1 13126332 DUCWHEGHPKGHHU-HEHNFIMWSA-N 342.398 4.546 30 3 EJEF C=C1CC[C@@H](C)[C@](C)(C[C@@H](O)c2ccoc2)C/C=C\C=C/1C(=O)O 14717579 DVFCOWIDQYRUIF-MGMTXSSWSA-N 330.424 4.653 30 1 EJEF CC(C)=CCC[C@@H](C)C1=C(O)C(=O)C(C)=C(Nc2ccccc2)C1=O 102978558 VAYAEVFXLLDIRZ-CQSZACIVSA-N 339.435 4.719 30 1 EJEF COC(C)=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356456257 WOVLRQSWILBDQL-BORKMBCGSA-N 342.479 4.618 30 1 EJEF COc1ccc2sc(-c3ccc(SC)cc3)c(C#CCO)c2c1 61969041 QWGOTDAOQSBGJI-UHFFFAOYSA-N 340.469 4.643 30 3 EJEF N#Cc1c(-c2cccs2)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781043 QDAOHOSUWHFTCF-UHFFFAOYSA-N 334.326 4.772 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N4Cc5ccccc5C4)C3)c2c1 38782809 SPEVEIVWUILDIP-VQIMIIECSA-N 327.431 4.691 30 1 EJEF O=C1C[C@H](c2ccccc2)CC(O)=C1SCc1ccc(F)cc1 299824176 BDLCGOWRHZNIQH-OAHLLOKOSA-N 328.408 4.975 30 1 EJEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4ccccc4)c3O)[nH]c12 586896430 LTRNTROJDSAWIP-UHFFFAOYSA-N 346.777 4.523 30 1 EJEF C=C[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587815940 RMPWFVZOGOKBQL-KZULUSFZSA-N 346.243 4.552 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1CC(C)=O 587900380 NZHMDQIRTSXVNT-UHFFFAOYSA-N 333.214 4.533 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 587965195 IBXCKARMJYGDSG-SREVYHEPSA-N 332.737 4.699 30 1 EJEF CCCCCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N 1857631977 JUBJTUDHLKUUEJ-UHFFFAOYSA-N 337.423 4.555 30 1 EJEF CCCCCCCCCCC(O)=CC(=O)c1c(O)cc(O)cc1O 2356377793 LTBLNYVCKORKRK-UHFFFAOYSA-N 336.428 4.959 30 1 EJEF CC1(C)C(=O)C=C[C@]23C[C@@]24CC[C@@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@@H]13 2356692074 IPQPOTJMSXPTKA-GIQWTUBBSA-N 326.480 4.724 30 1 EJEF CC(=O)OC[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356737545 BZOKWUURHSTMML-XOQIYWSQSA-N 344.495 4.698 30 1 EJEF CO[C@@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1 103180738 UNTXOTQGYZOLPB-QWTZGJNHSA-N 347.418 4.562 30 1 EJEF CCCCCCC[C@@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587528886 FYHQYRPQJKLAMS-NRFANRHFSA-N 344.451 4.715 30 1 EJEF C=C[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815965 RVHDIVWNMJHMIJ-SGTLLEGYSA-N 346.243 4.552 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CC(=O)O 2356401862 QYCOHMYDSOZCQD-GIYDNNGJSA-N 334.456 4.661 30 1 EJEF Oc1ccc(Cl)cc1/C=N/Nc1nc(-c2ccccc2)cs1 45255005 JDBALDNSHOGAEA-GIJQJNRQSA-N 329.812 4.615 30 1 EJEF O=C(O)C1=CCC[C@H](CCON=C(c2ccccc2)c2ccccc2)C1 66252698 WFPYBCMVESCMQK-QGZVFWFLSA-N 349.430 4.657 30 1 EJEF CON=C1[C@H]2CCC[C@@H]1[C@H](c1ccccc1)N(C)[C@@H]2c1ccccc1 71317376 FOCXOVHRAHEWAM-ZIEJVCCYSA-N 334.463 4.833 30 1 EJEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(C)C)cc1 104006433 RIWWBBNZMUNDLH-UQNFDQQLSA-N 339.435 4.791 30 1 EJEF Fc1c(F)c(F)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1F 587106167 GGYDGAUMWHBBKU-UHFFFAOYSA-N 348.221 4.729 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2ccc(Cl)nc12 587911666 LUAWAJBJAURLMW-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)c(F)cc1Cl 587915105 IUXFUZVOTJVVSM-UHFFFAOYSA-N 337.177 4.744 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)[C@@]2(C)CO 2356757214 VIEYELGGWFALEF-TWGBQZSLSA-N 346.511 4.822 30 1 EJEF Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)cc1 6573545 XOVNLYYCVBHPDI-UHFFFAOYSA-N 345.471 4.734 30 1 EJEF COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1CC=C(C)C 28653732 POPCLQBIFPKBMG-BJMVGYQFSA-N 338.403 4.511 30 1 EJEF C=C/C=C\CC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 32147257 ROVGZAWFACYCSP-LUFMIFDNSA-N 328.452 4.558 30 1 EJEF CS/C(=C/C(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1 95596145 PMUSOROGXHAQKG-MHWRWJLKSA-N 344.436 4.935 30 1 EJEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)ccc1OC 103267874 ZIDUQSXDNZADAX-AOEKMSOUSA-N 347.458 4.785 30 1 EJEF C[C@H](Oc1ccc(F)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587167989 CAFWBQMFVDSSQZ-VIFPVBQESA-N 349.287 4.732 30 1 EJEF CCCCCCC=CCCCC[C@H](CCN)C[C@H](C(=O)O)[C@@H](C)O 2356322662 WRUCFUNVMYXLNX-QRVBRYPASA-N 341.536 4.510 30 1 EJEF C=CCCC=CCCCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 2356770623 CRMFIKHGVDDODO-XLIONFOSSA-N 337.504 4.696 30 1 EJEF CCCCCCCCCC(=O)NCCCc1ccc(OC)c(OC)c1 103277731 WRGLTJKMVKDUBQ-UHFFFAOYSA-N 349.515 4.893 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C)s1 104076480 WJTMMXNTYCVUHL-XMGGNUPJSA-N 345.464 4.674 30 1 EJEF C#CCOc1ccc(-c2nc3cc(SC(F)(F)F)ccc3[nH]2)cc1 587564004 NCIXDZZBEHSGTN-UHFFFAOYSA-N 348.349 4.854 30 1 EJEF COc1cc2nc(-c3cccc(Cl)c3)nc(N=[N+]=[N-])c2cc1OC 73223060 UAOOQQBDJKETCI-UHFFFAOYSA-N 341.758 4.909 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)c(C(F)(F)F)c1 587914120 YYTYIKDCJPGICR-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF N#Cc1cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c2cc1C#N 587960469 COEYGJDKEJCFEB-UHFFFAOYSA-N 334.382 4.564 30 1 EJEF C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 40973141 PSORHSVNOKESRG-KEVMXDQOSA-N 330.413 4.696 30 1 EJEF C=C(C1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[C@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O 85549853 FCDUTMOGYCWFOU-MVSFUWRLSA-N 332.528 4.697 30 1 EJEF biogenic,in-vitro CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1)N[C@@H]2c1ccccc1 253780831 OZMYLBKOOZBDCH-ZDKZQYCZSA-N 334.463 4.881 30 1 EJEF CCCCCCCCCCCCc1cnc2nc(O)nc(O)c2c1 587562242 SXYMDRBMYFEARQ-UHFFFAOYSA-N 331.460 4.899 30 1 EJEF CCCCCCCC[C@@]1(CC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917049 YTAYECSUXMTPSW-AZUAARDMSA-N 335.463 4.781 30 1 EJEF CC1=CC(C)(C)C(C)(C)C2=C(C)[C@@](C)(OC2=O)C(C)(C)C=CC1=O 2356651325 IWOAWWSICSVSIC-OAQYLSRUSA-N 330.468 4.782 30 1 EJEF CCCCCCCC(C)=CC(=O)CC(=N)O[C@@H](CCCC)C(=O)O 2356680472 KBHGLYOHUPGXNX-KRWDZBQOSA-N 339.476 4.890 30 1 EJEF C=C[C@H](/C=C/c1ccc(OC)c(OC)c1OC)c1cccc(F)c1 28567651 TXTWZZQHYJDZBZ-ATWMFIQVSA-N 328.383 4.835 30 1 EJEF CN(C)/C=N/c1ccc(-c2cc3cc(/N=C/N(C)C)ccc3o2)cc1 100979108 SYJJISZNVGQPIP-JFMUQQRKSA-N 334.423 4.543 30 1 EJEF N#Cc1c(-c2ccc(Br)cc2F)[nH]c2cccc(F)c12 587634610 MMUXYAKSFXDLHL-UHFFFAOYSA-N 333.135 4.747 30 1 EJEF CC1(C)CC[C@@]2(c3ccsc3CCN2Cc2ccco2)[C@H](C=O)C1 962719210 XPNBBVJTUAQTOU-YWZLYKJASA-N 343.492 4.620 30 1 EJEF CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)cc1 1857644931 UNNPPPNJKLITOY-HAVVHWLPSA-N 339.826 4.812 30 1 EJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)O 2356627654 RFJFPBDVFLHGSK-KGNSMVPNSA-N 332.484 4.974 30 1 EJEF C=C(CCC[C@H](C)CCC[C@@]1(C)CCCC(C)(C)O1)[C@@H](O)CO 15194394 WSHXZEKFCZOCJL-QRFRQXIXSA-N 326.521 4.610 30 1 EJEF biogenic C=C1CCCC(C)(C)[C@@H]1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O 71295627 QIXSHDMCYJRFNH-GOSISDBHSA-N 338.447 4.911 30 1 EJEF CC(C)Oc1ccc(Oc2ccc(CC[C@@H](C)CC=O)cc2)cn1 96167505 DFVQMJLAMKMEDR-MRXNPFEDSA-N 327.424 4.819 30 1 EJEF Oc1c(/C=N/c2ccccc2)sc(=S)n1Cc1ccccc1 169691557 BCBLMPHKXXAPGX-WOJGMQOQSA-N 326.446 4.784 30 1 EJEF CCc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587508567 WLTHFKXLJFJCEA-HSZRJFAPSA-N 345.442 4.902 30 1 EJEF C[C@@](O)(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587629883 MIDPDKKOESTTHE-SNVBAGLBSA-N 349.633 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(C=O)o2)cc1 587906755 RFHZBYXOPGLBQU-UHFFFAOYSA-N 336.774 4.821 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c(O)coc12 587911941 YZTMUPFLGNWKLI-UHFFFAOYSA-N 333.170 4.854 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)O 85991757 QYCOHMYDSOZCQD-UTMTZPNPSA-N 334.456 4.661 30 1 EJEF in-man COc1ccc(Cl)cc1C#Cc1ccc(CCCC#N)c(F)c1 587916522 NXOXQDAOHYUOOY-UHFFFAOYSA-N 327.786 4.734 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccnc2)c(F)c1 587916686 SGSSLAWXNKZEDM-UHFFFAOYSA-N 337.781 4.950 30 1 EJEF C=C[C@]1(C)C=C2[C@H](OC)C[C@@H]3[C@](C)(C(=O)OC)CCC[C@]3(C)[C@H]2CC1 2356332053 ZUSLUFQEEHEEBP-JPKYEYPISA-N 346.511 4.920 30 1 EJEF CC1=CCC[C@]2(CO2)[C@@H]2CC(C)(C)[C@@H]2[C@H](OC(=O)c2ccccc2)C1 2356647133 CCXQWNMYLBGSBL-IWQHBPENSA-N 340.463 4.774 30 1 EJEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@]3(C)C(C)(C)CCC[C@@]23C)C1=O 2356713281 DHCQWINWRQDPJJ-LEWJYISDSA-N 328.452 4.695 30 1 EJEF Cc1ccc(CSc2nc(O)c(C#N)c(C3CCCCC3)n2)cc1 84757446 RMCWHWNASPDIRD-UHFFFAOYSA-N 339.464 4.702 30 1 EJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)OC)O2 238750025 BQKUQSCJPKVGNA-MBPVOVBZSA-N 332.484 4.816 30 1 EJEF C[C@H](C#N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 299821001 RUSXTWFXTUGHQG-ARGHAGFTSA-N 342.527 4.626 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](C)S)CC2=O 587490590 HYBUSBJPSQDTRK-RNODOKPDSA-N 342.460 4.524 30 1 EJEF CCc1c(C)c(C#N)c2nc3ccccc3n2c1OCc1ccccc1 621431388 ALEZFBKKEUHXMM-UHFFFAOYSA-N 341.414 4.809 30 1 EJEF C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@@H]21 2356443834 AKFSYMQHQPROTH-VYLCYAPGSA-N 334.500 4.656 30 1 EJEF CNc1nc(C)c(C(=O)/C=C/c2cccc(Cl)c2Cl)s1 82152569 FGPSDZLKXHLUTL-VOTSOKGWSA-N 327.236 4.696 30 1 EJEF Cc1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910914 TZIVOFDNFHFKAB-HXUWFJFHSA-N 340.467 4.521 30 1 EJEF C[C@]1([C@H](C#N)c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504464 HHYFEDYISIMHMP-DENIHFKCSA-N 349.405 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(NC2CCCCC2)n1 587910715 PDTCPFSGFCPSTA-UHFFFAOYSA-N 340.854 4.888 30 1 EJEF N#C[C@H]1CC(F)(F)CC[C@]12c1ccsc1CCN2Cc1ccco1 962708026 MHVMBZATTOQPJD-FZKQIMNGSA-N 348.418 4.554 30 1 EJEF C=CCCC=CC#CCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@@H]1O 2356505268 XVTXMBZTDMASHY-UFYCRDLUSA-N 332.484 4.555 30 1 EJEF Cc1ccc(-c2cc(/N=C/N(C)C)n(-c3cccc(Cl)c3)n2)cc1 103215935 AUCLVMRSITYUSX-FYJGNVAPSA-N 338.842 4.723 30 1 EJEF CCCCN(C(C)=O)[C@@H]1CC/C(C)=C\CC(C)(C)/C=C\C(=O)[C@@H]1C 169291159 QUPBUBNBAHIKBJ-VRHCCOBVSA-N 333.516 4.921 30 1 EJEF CCCCNc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1N 587915972 YEPVRBLTFHEGKJ-UHFFFAOYSA-N 346.833 4.682 30 1 EJEF CC1=C(/C=C/C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)C(C)(C)CCC1 40898752 DSAIUNYIQHPVCV-QGHYKFKQSA-N 341.407 4.966 30 1 EJEF C#C[C@@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520771 BXAZUACAWWTPCL-HSZRJFAPSA-N 330.427 4.535 30 1 EJEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2c(C)cc(Cl)cc12 587624517 LCAZXNKWTNVICX-UHFFFAOYSA-N 338.794 4.845 30 1 EJEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356316868 WAPGLQQBICJONE-BJLQDIEVSA-N 342.458 4.600 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(C[C@H](O)c2ccoc2)CC=CC=C1C(=O)OC 2356766350 XSUZPKRESIOZHL-NBHGPNQESA-N 344.451 4.741 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@@H]3[C@H]21 5821085 VSQGBNUBIDZRPJ-RDDTUUHWSA-N 330.468 4.947 30 1 EJEF world Cc1cc(C)c(Sc2ncnc(Nc3ccc(C#N)cc3)n2)c(C)c1 5930610 MMENGDBZOHTAGQ-UHFFFAOYSA-N 347.447 4.563 30 1 EJEF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC[C@H]2CO2)cc1 27521647 IVLHBUBZKNVTLS-HBMCJLEFSA-N 326.436 4.857 30 1 EJEF Cc1cc(=NCc2cccc(Cl)c2Cl)c2cccc(C#N)c2[nH]1 473089757 LULTWNVKFFKUSZ-UHFFFAOYSA-N 342.229 4.756 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)c(C(F)(F)F)c1 587913974 RAYDWMARLFOCTQ-UHFFFAOYSA-N 349.739 4.833 30 1 EJEF COc1ccc(/C=N/c2c3c(nc4ccccc24)CCCC3)cc1OC 1857606936 DBCMGEUCLGVZMZ-OEAKJJBVSA-N 346.430 4.881 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc2ccccc12 200825276 YCXYJAWXVAGTPJ-UHFFFAOYSA-N 338.366 4.867 30 1 EJEF Fc1ccc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1F 587133917 FCWWUETVDIWCHE-DAFODLJHSA-N 346.205 4.707 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(O)CCCC2)cc1 587906213 UWBGDOHOJREIKS-UHFFFAOYSA-N 326.823 4.510 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C(F)F)cccc1[N+](=O)[O-] 587914799 OFNOUYQVNLJDLT-UHFFFAOYSA-N 337.709 4.594 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587191922 UGQZZACQUMACSU-VIFPVBQESA-N 332.190 4.881 30 1 EJEF CCCCc1[nH]nc2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907867 WEUYMUWHOFAZFG-UHFFFAOYSA-N 338.838 4.967 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C(F)F)c(F)c1 587915077 ROGXMNWESODFED-UHFFFAOYSA-N 328.692 4.964 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@@H]2C#N 2356499519 FUZCPLHZMKOTCW-WMDQAZIPSA-N 341.495 4.832 30 1 EJEF CO[C@H]1CC(C)(C)Oc2ccc(C(=O)C=Cc3ccccc3)c(O)c21 2356687663 XFUPKPIVCZRLSJ-SFHVURJKSA-N 338.403 4.537 30 1 EJEF C=C(C)[C@H](O)CCC(=C)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852417 ROJXIFULGRJUGQ-XSXXKKKSSA-N 346.511 4.510 30 1 EJEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587646599 WWSBEILXGAQREC-UHFFFAOYSA-N 347.252 4.513 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2sc(C(=O)O)cc2c1 587921471 ZVJJIPFRLBPMIF-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF CCCCCCC[C@@H]1C[C@H]1CCC(=O)OC=CC=CCOC(C)=O 2356385116 SCUPHZKUVOJZFO-RTBURBONSA-N 336.472 4.939 30 1 EJEF C[C@@H](/N=C(\O)[C@H]1CCCN(c2nc3ccccc3o2)C1)c1ccccc1 20684874 UXTHDUAFOHWZDO-WBVHZDCISA-N 349.434 4.762 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H](C(C)C)CC[C@@H]23)C[C@H]1O 28568531 MQNOLTBGDJSXLU-RGYXPGRISA-N 330.512 4.783 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2cc(Cl)cc(C)c2[nH]1 587227856 AUXXTNFYVOBKEF-UHFFFAOYSA-N 349.906 4.934 30 1 EJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@@]23C)C1 2356704026 FROVHXPMLQWDOU-DSIDUYFZSA-N 345.527 4.622 30 1 EJEF CC[C@H]1Cc2c([nH]c3ccccc23)C2(CCC(C#N)(C3CC3)CC2)N1 962952687 VMHYEFVWRBRSGT-XDGVHFHYSA-N 333.479 4.781 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(C)=CC(=O)OC 2356766783 BJANWPXNKOLWEW-YHELAOLJSA-N 334.500 4.657 30 1 EJEF CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccccc1[N+](=O)[O-] 43011598 JBMIFHFPMPZYED-SFHVURJKSA-N 340.404 4.717 30 1 EJEF Cc1cccc(Oc2nc(C)ccc2/C(=N/O)NC2CCCCC2)c1 72180438 QBNKBOIQKWYZHN-UHFFFAOYSA-N 339.439 4.549 30 1 EJEF C[Si](C)(C)C#Cc1cccn1C1CCN(Cc2ccccc2)CC1 170009694 KUZDNSHRAHWGBG-UHFFFAOYSA-N 336.555 4.554 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)C[C@]21C 2356428486 NEEBXCYCZYWRJT-BEZXDORVSA-N 346.511 4.820 30 1 EJEF C[C@H](/N=C(\O)[C@@H]1CCCN(c2nc3ccccc3o2)C1)c1ccccc1 218696 UXTHDUAFOHWZDO-DOTOQJQBSA-N 349.434 4.762 30 1 EJEF CCCC[C@@]12CCC(=O)C(C(F)(F)F)=C1c1ccc3[nH]ncc3c1C2 34054372 SUPHGISSSNNOGO-SFHVURJKSA-N 348.368 4.974 30 1 EJEF CSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 253680354 BZYIICZUVPPSEB-YXPJTWJFSA-N 332.509 4.778 30 1 EJEF Cc1cccc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1C 587564857 ZPSVEHZGVRRXJS-UHFFFAOYSA-N 345.324 4.649 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CC#N)cc1C(F)(F)F 587914022 STUVKAWKUAMWBB-UHFFFAOYSA-N 349.739 4.833 30 1 EJEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2C(F)(F)F)ccc1O 653786000 LDASDUZNKFSBRO-OAMUUVBCSA-N 348.320 4.715 30 1 EJEF CCCCCCC=CCCC[C@H](CCCC(=O)O)C[C@H](O)[C@H](C)O 2356771066 OUVOCFDBECORIS-OTWHNJEPSA-N 342.520 4.686 30 1 EJEF COC(C)(C)/C1=C\[C@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1 169293027 MHCZPWKKJRTQEQ-VWIVKEEPSA-N 334.500 4.953 30 1 EJEF N#Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1C(F)(F)F 587874414 ZJSSSKUORFHTOJ-UHFFFAOYSA-N 345.255 4.675 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(F)c1 587914880 PTIZNTVQXQCHGO-UHFFFAOYSA-N 344.691 4.786 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cccc(OC(F)(F)F)c1 587915543 XDBKCKGFUZSNJH-UHFFFAOYSA-N 340.728 4.841 30 1 EJEF C#CCCCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O 2356519343 XQMNRPUXUUOJTM-QUCCMNQESA-N 334.500 4.924 30 1 EJEF CC(=NO)[C@@H]1CCN(Cc2ccccc2)C[C@H]1[C@H]1C=CC(Cl)=CC1 2356704759 IBXBSQBTSVLANL-IHPCNDPISA-N 344.886 4.674 30 1 EJEF CCCCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1C#N 33855448 BSXVUWXMTQVJPZ-UHFFFAOYSA-N 345.613 4.876 30 1 EJEF N#Cc1ccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1F 587142989 JIHPMEHSGMONDX-UHFFFAOYSA-N 337.301 4.853 30 1 EJEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522902 IVZJGAXQJPEKML-NRFANRHFSA-N 334.415 4.837 30 1 EJEF CC#CCCCCCCCc1nc2ccnc(Br)c2[nH]1 587956895 LUIPZMOMQXHUHS-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF CCCCCCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@@H]1O 2356598700 YLCXJNOKPGBEPM-QUCCMNQESA-N 340.504 4.894 30 1 EJEF CC(=O)O[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 2356706754 SFECWQWNBHMGCT-CTZZFQEHSA-N 344.495 4.696 30 1 EJEF [N-]=[N+]=Nc1ccc2c(c1)c(-c1ccc(CO)o1)nn2Cc1ccccc1 28569012 IIMJLOWLWSIWSE-UHFFFAOYSA-N 345.362 4.779 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(C)cc1 104024735 KKGCSTAPEYKHJN-VJWQYWRGSA-N 345.398 4.577 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 299809162 GNFABWAPJFOZSF-JBDFHSDJSA-N 328.496 4.970 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C)c(C)c1)CC2=O 587468797 JWHXXMTVEIGVFU-QFIPXVFZSA-N 349.430 4.736 30 1 EJEF C=C1[C@H](NC)CC[C@]23C[C@]24CC[C@@H]2C(=CC)C(=O)C[C@]2(C)[C@H]4CC[C@@H]13 2356766031 FTBCQUXFSLSRMN-NHIYIWLDSA-N 339.523 4.663 30 1 EJEF CC/N=C1/SC2(CCCCC2)CCN1C(=O)NC1CCCCC1 82052268 RGZDUSDRLRVHGJ-HTXNQAPBSA-N 337.533 4.546 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=CC(=O)O[C@@H]1OC 200058184 YJIFAJKCEIRDDQ-YKFDYTLQSA-N 330.468 4.797 30 1 EJEF COc1cc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)ccc1O 473089056 KDPMNUTWXYCGIV-FOWTUZBSSA-N 336.387 4.663 30 1 EJEF CCCCCC(=O)/C=C/[C@H]1[C@@H]2CO[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O 27557646 DWDOWBPSMRAWKN-DGUKZVIZSA-N 348.483 4.544 30 1 EJEF CCCCC#Cc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587446042 RZIZKAJQALBLQE-XXBNENTESA-N 346.426 4.726 30 1 EJEF C=CCC[C@]1(CCC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603165 NBWQUDXCTODKMT-RXVVDRJESA-N 338.403 4.859 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnn([C@H](C)c2ccccc2)c1 587909419 RDBUBLWACYIQRO-OAHLLOKOSA-N 336.822 4.554 30 1 EJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CO 38791529 WQIMVXZKIZUURX-GOYQYJLRSA-N 330.512 4.785 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2cccnc2c2ncccc12 587911173 LZIHKANDELFDOX-UHFFFAOYSA-N 344.801 4.845 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)ccc2ccccc12 587911373 QUVHQTSXYREODC-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF Cc1occc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191039 GOKIXDJIMXYMOP-FCHUYYIVSA-N 328.415 4.800 30 1 EJEF Cc1ccc(C(=NNc2ccccc2C(=O)O)c2ccccc2)cc1 2356819040 DYMFINMJEZAVPP-UHFFFAOYSA-N 330.387 4.558 30 1 EJEF CCCCCCCCCCCC[S@@](=O)CC(=O)C(F)(F)F 36079987 HIQQJIUOQKSANW-NRFANRHFSA-N 328.440 4.787 30 1 EJEF in-vivo COc1cccc2c1O/C(=C\c1ccccc1OCC=C(C)C)C2=O 95579729 QBCLIXBPVMNBAD-UYRXBGFRSA-N 336.387 4.656 30 1 EJEF Cc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586911404 XTFHJAOYOAYJGU-OAQYLSRUSA-N 340.467 4.521 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2[C@H](OC(C)=O)C1 2356564902 ICHSDMXTKNHIEL-UAOWYBJRSA-N 346.511 4.654 30 1 EJEF NCCC1=C[C@@H]([C@@H](C=O)CCCCCCC/C=C/CCC(=O)O)CC1 85489217 CAIIBJMEDGPRMG-CNIPWFDFSA-N 349.515 4.638 30 1 EJEF biogenic,in-vitro N#Cc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1 96917351 DRFAVRIEIFHGCS-UHFFFAOYSA-N 331.272 4.569 30 1 EJEF N#C[C@@H](/C=N/c1ccc2cn[nH]c2c1)c1nc(-c2ccccc2)cs1 169690026 UWMFMSMBNHAYBA-LKKXKRCMSA-N 343.415 4.696 30 1 EJEF N#Cc1ccc(-c2csc(Nc3cc4ccccc4cn3)n2)cc1 621429281 XPPUCQAFKAIURA-UHFFFAOYSA-N 328.400 4.974 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 1857538321 MNKHZNNYOXGHTI-UPRDZTCMSA-N 329.484 4.697 30 1 EJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC 2356674675 QEQPKPXJECMUIZ-YPFFTNNCSA-N 336.516 4.735 30 1 EJEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 2356734333 GTRRAFRWVKQVAX-FSLMLFNKSA-N 334.500 4.944 30 1 EJEF COc1ccc(OC)c(/C=C/C(=O)c2ccccc2C(F)(F)F)c1 13444030 NBUORYOOVRDRSG-VQHVLOKHSA-N 336.309 4.619 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@]3(C)O[C@H]3[C@@H]21 261494670 VSQGBNUBIDZRPJ-DYZHCLJRSA-N 330.468 4.947 30 1 EJEF world Cc1cc(Cl)cc2c(C#N)c([C@@H]3CCN3C(=O)OC(C)(C)C)[nH]c12 587627384 UJIROCPSEQIXPY-AWEZNQCLSA-N 345.830 4.683 30 1 EJEF C=CCC(C)(C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817993 GCLJMTUUBVRTMC-ZUZCIYMTSA-N 326.253 4.766 30 1 EJEF C=CCc1cccc2nc([C@@H](CC)c3ccc(OC)c(OC)c3)[nH]c12 587928181 XMJJDLAHHONPKL-INIZCTEOSA-N 336.435 4.851 30 1 EJEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@H]2C(=CC)C(=O)C[C@@H]12 2356565887 ORVROQPLYIDWBD-SHJAMOMRSA-N 330.468 4.638 30 1 EJEF Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C#N 66101672 XAEBTKFUKICXCH-UHFFFAOYSA-N 336.398 4.781 30 1 EJEF C=CC[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1C 95590390 LNMAVLWTUDTNFS-QFIPXVFZSA-N 329.423 4.654 30 1 EJEF Clc1ccc([C@@H](ON=C2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)cc1 102049721 XSARJROKKWDIKL-BJLQDIEVSA-N 340.854 4.716 30 1 EJEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1 103521192 SBAKVOJNHAGEIN-UQNFDQQLSA-N 339.435 4.838 30 1 EJEF Cc1cccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587506298 OSPAOXSJBVUSSB-QHCPKHFHSA-N 345.442 4.957 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(OCC2CC2)cc1 587898456 KMTXGYSCOLLIPE-UHFFFAOYSA-N 326.823 4.732 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc2cc(Cl)ccc2c1 587910042 ILDACKKFTAKYAP-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1CC[C@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 1857653750 FHCLEIDCGYKDNP-RAVOYIDTSA-N 348.483 4.590 30 1 EJEF CCCC=CC(=O)CCCCCc1cc(=O)c2ccccc2n1C 2356435195 UTWHSVLWEMTLLK-UHFFFAOYSA-N 325.452 4.567 30 1 EJEF O=C(/C=C\N(O)Cc1ccccc1)c1ccc(-c2ccccc2)cc1 27407396 QXRSVQDPDIABBH-NXVVXOECSA-N 329.399 4.941 30 1 EJEF Cc1[nH]c2c(c1C)/C(=N/OC(=O)Nc1ccc(Cl)cc1)CCC2 40575747 VBEHNCDYYRRMFV-RCCKNPSSSA-N 331.803 4.574 30 1 EJEF CCCCCCCCCCCCCC[C@H](N)CNCC(=O)OCC 43285478 GAENPTMDYXMKQI-IBGZPJMESA-N 342.568 4.558 30 1 EJEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(F)cc1)C2 102064601 YPERCFADQXNEJU-ACRUOGEOSA-N 338.426 4.544 30 1 EJEF Cc1nc(C#Cc2ccc(-c3cccc(C(F)(F)F)c3)nc2)cs1 137243459 ZYOZKWGFQMAXBA-UHFFFAOYSA-N 344.361 4.932 30 1 EJEF CN(CCc1ccccc1)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363198 UWAQQMMDYFJRCC-WOJBJXKFSA-N 343.474 4.850 30 1 EJEF C=C[C@@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@@H]2CC[C@H]1C 238738728 FKEHBVIANKGSMS-LBEXIJAVSA-N 334.500 4.656 30 1 EJEF CCOC(=O)c1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1 587904778 WXYFULGTRBIDAI-UHFFFAOYSA-N 349.213 4.579 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(OC)c1 587913898 MZVBWGUKVSSQKK-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF CN[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356487664 HTVILJWNNLIWMP-YBQWHCOOSA-N 329.528 4.742 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=C(CC(=O)O)C(=O)O 2356741216 VTLLVHKCLALDAF-YRNRMSPPSA-N 334.456 4.661 30 1 EJEF CCCCC(=O)/C=C/CCCCc1cc(=O)c2ccccc2n1C 210762239 SSTHASBLUOTTCB-MDWZMJQESA-N 325.452 4.567 30 1 EJEF Cc1c(F)ccc2c1[C@H](c1ccc(C#Cc3ccccc3)cc1)NCC2 962150479 ZSVOWRITEAGNSS-DEOSSOPVSA-N 341.429 4.769 30 1 EJEF CC1=CC(=O)[C@H]([C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)C(C)(C)C1 963102351 JVVFUSFVAISWHK-RBDMOPTHSA-N 341.470 4.623 30 1 EJEF Fc1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1 1772592776 RLZMGKZJTQYPDC-CIAFOILYSA-N 327.790 4.558 30 1 EJEF CCCCCC(=O)[C@@]12C=Cc3c(CC=C(C)C)ccc(O)c3[C@H]1O2 2356328372 UCRMMVOOLKOJII-RTWAWAEBSA-N 326.436 4.887 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(/C=C/c3ccccc3)C2)cc1OC 36388320 WGLCBOSAPUNNAB-CSHXORCISA-N 334.415 4.790 30 3 EJEF Cc1ccc(O)c(-c2cc(-c3cccc(Cl)c3)c(C#N)c(N)n2)c1 33917483 FPHNUENIJGFUFB-UHFFFAOYSA-N 335.794 4.537 30 1 EJEF N#CCCCSc1nnc(-c2cccc(-c3ccccc3F)c2)o1 64409768 BRIYQZIDIOPZDP-UHFFFAOYSA-N 339.395 4.939 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@@H]12 100777874 ORVROQPLYIDWBD-DQDGCWMISA-N 330.468 4.638 30 1 EJEF endogenous,in-man CCCCCCCC(=O)NCCCc1nc2cc(C)c(C)cc2[nH]1 587227877 BROPYYQROGQMLA-UHFFFAOYSA-N 329.488 4.589 30 1 EJEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2cccc([N+](=O)[O-])c12 587649778 ZOGWHHZYVLDHRO-UHFFFAOYSA-N 346.390 4.605 30 1 EJEF C=CC(C)(C)c1c(OC)oc(C=CC(C)=Cc2ccc[nH]2)c(C)c1=O 2356698632 FZSREKRTGMZCOT-UHFFFAOYSA-N 339.435 4.865 30 1 EJEF CN(C)c1ccc(C=NC=C2c3ccccc3-c3ncccc32)cc1 2356844431 NUXXKRHZPMQPCS-UHFFFAOYSA-N 325.415 4.636 30 1 EJEF C=CC[C@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26293617 GOCNHPVPZZINEK-VBKZILBWSA-N 327.424 4.500 30 1 EJEF N#Cc1ccc(NCc2ccc(CNc3ccc(C#N)cc3)cc2)cc1 28863076 JEBYAEOGHCNYOF-UHFFFAOYSA-N 338.414 4.654 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCCc4ccccc4)C3)c2c1 64454060 BEWBVHFXPZGUFG-RBUKOAKNSA-N 329.447 4.508 30 1 EJEF CCC(CC)N/C(=N\O)c1cccnc1Oc1ccccc1SC 72186459 OFVZPRGDAOUXIK-UHFFFAOYSA-N 345.468 4.510 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncc(OCc2ccccc2)c1 587910151 LXWZSAATQGKQRV-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([C@H](N)CC2CC2)c1 587916361 IJYNAZCDCHZFAO-LJQANCHMSA-N 343.829 4.687 30 1 EJEF CCCCCCCOc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1 1772588079 OQSXBGMJPKULRF-UHFFFAOYSA-N 336.435 4.939 30 1 EJEF C=CCOc1cc2c(c(OC)c1)-c1cc(C)c(OCC=C)cc1CC2 238735337 BZIABAGZDXUZMF-UHFFFAOYSA-N 336.431 4.899 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC[C@]13O[C@H]1C(C(C)C)=CC[C@H]23 238737370 GJXHDHSFRNFOKH-GKPQQFFGSA-N 332.484 4.506 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=Cc3cccc(Cl)c3)c2c1 299811309 IJVBMGXFSWUPMU-UHFFFAOYSA-N 349.743 4.775 30 1 EJEF CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC1=CCCC1=O 2356471107 KUTRRKIYJVTIAU-DLVCFXQMSA-N 328.452 4.695 30 1 EJEF CCCCCCC/C(C)=C/C(=O)CC(=N)O[C@@H](CCCC)C(=O)O 43606248 KBHGLYOHUPGXNX-DLXMJRBUSA-N 339.476 4.890 30 1 EJEF C=CCc1c(O)c(OC)cc2c(C)c(-c3ccc4c(c3)OCO4)oc12 685935583 NUBDIPRVEZALOF-UHFFFAOYSA-N 338.359 4.580 30 1 EJEF biogenic,in-vitro CCCCCCCCNc1cncc(C(=O)Nc2ccccc2)n1 1857632687 UYUHWEXVTQHGRI-UHFFFAOYSA-N 326.444 4.501 30 1 EJEF C=C1CC[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)C1 29323222 BTALPKCJJIAODE-ACIOBRDBSA-N 337.507 4.720 30 1 EJEF CC1=CC(=C2C=CC(=[N+](C)C)C=C2)SC(c2ccc(N(C)C)cc2)=C1 39098244 VHOPNCJDENCOMO-UHFFFAOYSA-N 349.523 4.880 30 1 EJEF Cc1ccc(Oc2ccc(/C(=N/O)Nc3ccccc3)cn2)c(C)c1 72100877 FVIZGIVJBPGPHJ-UHFFFAOYSA-N 333.391 4.739 30 1 EJEF CCC[C@H](C)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587622771 SSBIQZFRDPJKMZ-QMMMGPOBSA-N 331.217 4.582 30 1 EJEF Cc1ccc(C)c(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587960235 ZNJVZPGTDRAIDR-UHFFFAOYSA-N 329.325 4.661 30 1 EJEF CC1(C)CC[C@]2(c3ccsc3CCN2Cc2ccco2)[C@H](C=O)C1 962719198 XPNBBVJTUAQTOU-MGPUTAFESA-N 343.492 4.620 30 1 EJEF COc1ccc2c(c1)CC/C(=C\c1ccccc1C(F)(F)F)C2=O 64446846 YXIZLPUFJSAOIE-GXDHUFHOSA-N 332.321 4.927 30 1 EJEF CCCCCCCCCCn1cc(/C=[N+](\[O-])Cc2ccccc2)nn1 169339643 NVWGYLOMZLTWJW-MOHJPFBDSA-N 342.487 4.548 30 1 EJEF C=CCC[C@@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813648 DIPYDUPDNAEWQM-GTNSWQLSSA-N 338.264 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccnc(C)n2)cc1 587906910 YRWDZEGEBSSJLE-UHFFFAOYSA-N 334.806 4.514 30 1 EJEF CCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 36079856 NAJKQXGTGFQMHN-FQEVSTJZSA-N 328.561 4.873 30 1 EJEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C 72101710 RHLPGUPWYLHLFG-UHFFFAOYSA-N 341.455 4.713 30 1 EJEF CSc1ccc(COCC#C[C@H](O)c2ccc(C(C)C)cc2)cc1 82153763 ZOQDOFLGVFJGBQ-NRFANRHFSA-N 340.488 4.786 30 1 EJEF C[C@@]1([C@H](C#N)c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501907 GNVHCTBDYMGZRK-GCJKJVERSA-N 349.405 4.736 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CC=CCC 2356498472 APHAGECWNARXBM-ZUHHCLADSA-N 332.484 4.728 30 1 EJEF CON=C1[C@@H](C)[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@H]1C 73196742 MCNXMASBRNCCRU-NEAWWFDSSA-N 336.479 4.964 30 1 EJEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(F)c4)nn23)cc1 74386069 CCIKVXAKQPGGEN-UHFFFAOYSA-N 346.365 4.810 30 1 EJEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@]1(O)CCCc2ccccc21 198937588 QZNUWMNVKRHXOY-RLHAVTDZSA-N 342.288 4.568 30 1 EJEF Cc1cccc(C(=O)n2cc(-c3cccc(C#N)c3)c3cccnc32)c1 1857648579 JUKHRJFDTVXRJM-UHFFFAOYSA-N 337.382 4.572 30 1 EJEF CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@H](CN3CCCC3)C2=O)cc1 5732419 OPQUPGADHQYHSJ-KUYCERQYSA-N 339.523 4.990 30 1 EJEF CCCCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)O 44405537 YDPKTNUNFMMHKP-UHFFFAOYSA-N 329.440 4.910 30 1 EJEF N#Cc1cccc([C@]2(Cc3ccccc3)c3ccccc3-c3nccn32)c1 72110160 BXTNFBLUOIHDMG-XMMPIXPASA-N 347.421 4.770 30 1 EJEF COc1cc2c(/C=C/C(=O)c3ccncc3)c(C)[nH]c2cc1N=[N+]=[N-] 84653056 UBAUMXWMTUNBAY-ONEGZZNKSA-N 333.351 4.718 30 1 EJEF CCCCCCC[C@](C)(O)/C=C/CNC(=O)OCc1ccccc1 148191666 UIUJODROLDVQEQ-RNTFSAEZSA-N 333.472 4.581 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(C(F)(F)F)c1 587913670 BNOQAAQXYMLZOG-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c2ccc(C)nc12 587917422 IVDNTFRZAXVUEE-UHFFFAOYSA-N 343.760 4.883 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=NO 254003177 SIEBAZVBQXPWFH-UECOTWHESA-N 347.499 4.793 30 3 EJEF C=CCOc1ccc2c(c1)C(=O)c1c-2c(OCC=C)nc2ccccc12 71340895 FKSGUEVCVSDFMR-UHFFFAOYSA-N 343.382 4.576 30 1 EJEF CS/C=C/C(=O)O[C@@H]1C[C@H]2CC(=O)C(=C(C)C)C[C@]2(C)[C@H](C)C1 14450792 HDHDUJDLKYTRAS-PPEMJJHNSA-N 336.497 4.527 30 1 EJEF endogenous,in-man Cc1ccc(Oc2cc(/C(=N/O)N3CCCCCC3)ccn2)c(C)c1 72184725 LETUZZAQVYBPCU-XDOYNYLZSA-N 339.439 4.503 30 1 EJEF CCCCCCC[C@]1(c2cccc(Cl)c2)NC(SC)=NC1=O 84688537 ANYYPROESJFFSU-QGZVFWFLSA-N 338.904 4.745 30 1 EJEF COc1ccc(Cl)cc1C#Cc1csc(Br)c1 587918761 HYMAPIVLLFKITP-UHFFFAOYSA-N 327.630 4.572 30 1 EJEF COC(=O)C=C(C)C[C@]12O[C@@]1(C)[C@H](C)CCC1=C2CCCC1(C)C 2356430131 HHMJJGKANWXBHH-GQWLDOHISA-N 332.484 4.960 30 1 EJEF CCCCCCCCN1CCC2(CC1)O[C@@H](CCO)c1ccccc12 66259211 PZYBEEXALQEZKP-NRFANRHFSA-N 345.527 4.792 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCCc4ccccc4)CC3)c2c1 100804480 GMOSPGFRDPBEEZ-BGYRXZFFSA-N 343.474 4.898 30 1 EJEF C=C1CC[C@H]([C@@H](C)CC[C@@H](O)C(C)(C)Cl)[C@H](O)[C@H]2C(C)=CC[C@H]12 238736265 PEOMURHAYCFSHU-ATXKVLEDSA-N 340.935 4.691 30 1 EJEF CCN(CC)CCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299819212 BPMPNPLVKPBXMX-LFIBNONCSA-N 337.463 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1OC 587913695 CPVVDIVMPMRGSI-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF CCCCNCc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915455 OPXALGHQKLNERU-UHFFFAOYSA-N 345.845 4.777 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@@H](O)C[C@]21C 2356559683 LKMOGVWLLWEGRV-BEZXDORVSA-N 346.511 4.820 30 1 EJEF O=C1/C(=C\c2ccncc2)[C@@H](c2ccc(Cl)cc2)Cn2cccc21 3950896 OMGJLQMHGRFTAP-XUDLPTGHSA-N 334.806 4.600 30 1 EJEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2C=O)c(C)c1 587902217 ODGJBGNYGWONDV-UHFFFAOYSA-N 349.817 4.660 30 1 EJEF CCCCCCCCCCCCCCCC(O)(CCO)CCO 43422661 MOOFJLLEVSBRRE-UHFFFAOYSA-N 330.553 4.964 30 1 EJEF C=C1C(C)=C(C(=O)c2ccccc2)C(=O)N1c1c(C)cc(C)cc1C 64251991 WWZMFUMQANDMSS-UHFFFAOYSA-N 331.415 4.672 30 1 EJEF Oc1ccc(/C(=N\c2ccccc2Cl)c2ccc(O)cc2O)cc1 169310738 UIOWBFRSDFQEIM-XUTLUUPISA-N 339.778 4.626 30 1 EJEF in-vitro C=CCc1cccc2nc(CCCNC(=O)CCCCCCC)[nH]c12 587228361 PJDVLGSNUDTFJT-UHFFFAOYSA-N 341.499 4.701 30 1 EJEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)cc1 103993232 SFIYVCOJSXAMOP-FBKQIBBUSA-N 339.435 4.612 30 1 EJEF COc1cccc2c(NN=Cc3cccc(Cl)c3)cc(C)nc12 299809127 HHXWDCNBGHKLBT-UHFFFAOYSA-N 325.799 4.651 30 1 EJEF C(=N/Nc1nc2ccccc2s1)\c1ccc(-c2ccccn2)cc1 299825364 CHOBWHAYJJZXBH-FYJGNVAPSA-N 330.416 4.804 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)cccc12 587910330 VWNRMQMYBBTGPU-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(F)F)c1F 587914764 NLBBRMKDOHWRCY-UHFFFAOYSA-N 328.692 4.964 30 1 EJEF COc1ccc(Cl)cc1C#Cc1scc(C)c1Br 587918802 JMZQGQNRLWYBFX-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF CCCCCCCC(=O)Oc1ccc(/C=N/Cc2cccnc2)cc1 98082165 HNUZKMOYKANULE-HZHRSRAPSA-N 338.451 4.967 30 1 EJEF C=C1[C@@H](OC(C)=O)C[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145370407 XZMBPLCSFKVXDK-XNFIUJBJSA-N 346.511 4.820 30 1 EJEF Fc1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1 1772613247 NPQVPBSFTKGECX-UHFFFAOYSA-N 325.985 4.986 30 1 EJEF O=C(CCCCC#Cc1ccccc1F)c1ncc(-c2ccccn2)o1 14979970 BGLMHWMNTFYACR-UHFFFAOYSA-N 348.377 4.671 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(C)c1C)CC2=O 587469895 PTROTIJUCVMKIB-QFIPXVFZSA-N 349.430 4.736 30 1 EJEF CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1 1857758578 IIEWAJHEHBGVAH-YJBOKZPZSA-N 335.513 4.669 30 1 EJEF CC1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1 13859982 GMFZCHLJVCOHAA-UHFFFAOYSA-N 334.463 4.726 30 1 EJEF N#C[C@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2s1 17519843 QPSJDKACCRPBPD-QGZVFWFLSA-N 342.423 4.868 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](N4CCc5ccccc5C4)C3)c2c1 169363370 DLSPIRNYQQOTGH-UYAOXDASSA-N 341.458 4.734 30 1 EJEF Cc1cc(Cl)cc2c(C#N)c([C@H]3CCN3C(=O)OC(C)(C)C)[nH]c12 587627385 UJIROCPSEQIXPY-CQSZACIVSA-N 345.830 4.683 30 1 EJEF C=CCC[C@@]1(C2CC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815824 QLNIQMDEOLPKOZ-DIFFPNOSSA-N 338.264 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Cl)c1N 587899358 BQVOVJIYECOFJF-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF COc1ccc(Cl)cc1C#Cc1nccc2c(Cl)cccc12 587913188 JQHJLSJRYUOPOU-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CC(C)[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 18008018 OBTBUXZQFKXPLD-GABJDVOVSA-N 337.423 4.959 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 82047425 XLTLVXMWNFXHCA-NUATZEMDSA-N 344.451 4.581 30 1 EJEF CCCCN(CC)CC#CCOC(c1ccccc1)c1ccccc1 103242400 YRRVBNFMMJDGSK-UHFFFAOYSA-N 335.491 4.918 30 1 EJEF CCCCCCCCCCc1ccc(N=c2[nH]cc[nH]c2=O)cc1 1911584012 BLXINFAIOKMDER-UHFFFAOYSA-N 327.472 4.619 30 1 EJEF Cc1cccc(N/C(S)=N/C2C[C@@H]3CCC[C@H](C2)N3CC(C)C)c1 8678358 CKYDUMAKNUMGNZ-YQQQUEKLSA-N 345.556 4.734 30 3 EJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(Cl)cc(Cl)c1)C2 1858434 FACCLMUVEKKEBB-KGVSQERTSA-N 349.213 4.833 30 1 EJEF C/C(=N/O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13834933 MNKHZNNYOXGHTI-VWGCAOCTSA-N 329.484 4.697 30 1 EJEF CC1(C)C[C@H](O)C[C@](C)(C/N=C(\S)c2cccc(Cl)c2)C1 26404296 POMLTJFJGTZZEB-YOEHRIQHSA-N 325.905 4.594 30 1 EJEF Cc1ccc(/C(=N/O)NCC(C)C)c(Oc2ccc3ccccc3c2)n1 72182130 IUVGUOGIYSUARB-UHFFFAOYSA-N 349.434 4.717 30 1 EJEF C[C@@](O)(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629792 HRSVYOYPSCABHI-SNVBAGLBSA-N 349.633 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C=O)cc1Cl 587901027 UFJXSOXCOUYLMR-UHFFFAOYSA-N 339.605 4.868 30 1 EJEF CCCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)nc1 587912861 ADJUGQRFRSXTNM-UHFFFAOYSA-N 329.827 4.712 30 1 EJEF CCCCOc1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1 27551732 WIMIWKXVUCQOPJ-BUHFOSPRSA-N 340.419 4.779 30 1 EJEF O=C1/C(=C/c2ccc(F)cc2)CSC/C1=C\c1ccc(F)cc1 203760946 UJSTXJAMZWCSHO-KAVGSWPWSA-N 328.383 4.748 30 1 EJEF O=C(O)CCCCCC#C/C=C/CC/C=C/C#C/C=C/Br 238747729 CWFMPKNVPZRSIR-TYHBFTGESA-N 349.268 4.830 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(Br)cc2[nH]1 587067424 ZNGNJBIWDYRLQS-UHFFFAOYSA-N 345.627 4.687 30 1 EJEF CC(=O)/C=C/c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524556 OONXOPCDKRACFP-WMWRJIBUSA-N 346.426 4.874 30 1 EJEF C=C[C@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@@H]2[C@@H]1CCC[C@@]2(C)C(=O)OC 2356378928 CQVYLMHTMDRLFX-DOVHUEEUSA-N 332.484 4.672 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(COC(C)=O)[C@@H](O)CC[C@@]21C 2356444856 LLXZEWYAZZZDDC-CTWRKMMKSA-N 346.511 4.822 30 1 EJEF COc1ccccc1/C=C1\CC[C@@H](CNc2ccc(Cl)cc2)C1=O 1625955 OVSJHHKFALRYKL-STTHAQSSSA-N 341.838 4.823 30 1 EJEF N#Cc1ccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1 587524026 JGHXRKPRATVDTF-OAQYLSRUSA-N 342.398 4.625 30 1 EJEF Cc1cccc(C)c1Nc1ncc(-c2ccc(C#N)cc2)n2cncc12 28641381 BRHJCEZSRUWRCI-UHFFFAOYSA-N 339.402 4.628 30 1 EJEF C=CCOc1ccc(-c2cc(=O)c3cccc(CC=C)c3o2)cc1OC 103294883 CCBFEMJZQPXSEY-UHFFFAOYSA-N 348.398 4.762 30 1 EJEF C=C(C)[C@H]1CC=C(C)[C@@H](CC[C@H](C)CC(=O)O)[C@]1(C)CCC(=O)O 169675560 QWRPJDGRCGZWSK-CNVJLJKISA-N 336.472 4.907 30 1 EJEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@H]2/C(=C\C)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255209992 FTBCQUXFSLSRMN-RNWYZWKBSA-N 339.523 4.663 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(C=O)cc2)n1 587910456 BOBHFSKHJDKBRF-UHFFFAOYSA-N 347.801 4.623 30 1 EJEF CC(C)(C)c1nc2c(o1)/C(=N\c1ccc(F)cc1)c1ccccc1C2=O 5714893 JHMXSOFFBBXSEB-KQWNVCNZSA-N 348.377 4.825 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@@H]2CC[C@@H]3C(C)C)C[C@H]1O 33968656 MQNOLTBGDJSXLU-FJXQNZEESA-N 330.512 4.783 30 1 EJEF COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1ccc(N(C)C)cc1 96927835 ZWIAKAZBHPQADZ-DHZHZOJOSA-N 343.854 4.928 30 1 EJEF C[C@H](CSc1ccc(F)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587170113 IVFURIGGQZRHJC-SECBINFHSA-N 346.818 4.518 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1OC 587913957 PYAZLOZZQHUBSF-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@H](OC(C)=O)C[C@@]21C 2356428487 NEEBXCYCZYWRJT-CDVBAKLBSA-N 346.511 4.820 30 1 EJEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@]4(C)C(C)=CCC[C@]243)C1=O 2356798321 PDIGRLOKBZYAFV-NPYCQEQBSA-N 340.463 4.538 30 1 EJEF Cc1cc(Cl)ccc1O[C@H](C)C(=O)c1coc2cc(C#N)ccc12 587278010 KCFUHOYYVCXADA-GFCCVEGCSA-N 339.778 4.917 30 1 EJEF C#CCOc1ccc2ccccc2c1C#Cc1cc(Cl)ccc1OC 587910966 BVNBHGOHVKHUGQ-UHFFFAOYSA-N 346.813 4.914 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(C(F)(F)F)c1 587913978 REFRKYSWVUUNTM-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N/Cc1ccc(Cl)cc1 1779849776 FIGSSUWZQZCLEB-QPNANDPSSA-N 339.822 4.870 30 1 EJEF C=C1CCC[C@@]2(C)C[C@@H](OC(C)=O)C3=C(C(C)C)CC[C@]3(C)C[C@]12O 15147111 FLRNSYLVFNIHJU-YJMBLLCNSA-N 346.511 4.942 30 1 EJEF CCCCCCCNC(=S)Nc1cc(OC)c(Cl)cc1OC 66102216 GVUJSVLOSVCBQQ-UHFFFAOYSA-N 344.908 4.614 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1C(C)C 587900582 OTVPJSBHWKLRJL-UHFFFAOYSA-N 328.795 4.570 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCC2)cc1 587908128 UNVXSRBASZPZSU-UHFFFAOYSA-N 325.839 4.739 30 1 EJEF C=C1CCC[C@]2(C)[C@H](OC(C)=O)C=C3[C@](C)(CC[C@@]3(O)C(C)C)C[C@H]12 2356697765 OXGDPFIFMLXOFI-OHLDOZIISA-N 346.511 4.798 30 1 EJEF N#Cc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C(F)(F)F 587160842 HJDMGSKTINZYRQ-CHWSQXEVSA-N 345.299 4.864 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(F)cc(Cl)cc1F 587914442 ARIOGBNIOBPORT-UHFFFAOYSA-N 327.157 4.874 30 1 EJEF CC(C)C[C@@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653865341 LJVQHXFKJRFYCH-GFCCVEGCSA-N 326.145 4.661 30 1 EJEF O/N=C1\Cc2cc(Cl)cc(Cl)c2O[C@@H]1c1ccc(F)cc1 1857584617 ZATYGQKGRYRTRK-DQPIFXJKSA-N 326.154 4.639 30 1 EJEF C=C(C[C@H](O)C=C(C)C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356686349 BDWRBFXGAIYIDJ-JSXDECPSSA-N 346.511 4.510 30 1 EJEF CCCCCCCCCCCCCCCC=C[C@@H](O)[C@H](N)CO 2356755397 HTJSZHKGNMXZJN-WOJBJXKFSA-N 327.553 4.704 30 1 EJEF Cc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 2356851571 CKGJOEGUQWFLGL-UHFFFAOYSA-N 331.375 4.768 30 1 EJEF CC1=C2CC(C)(C)[C@@H](C)CC(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O 96928258 YSJDOKRVCCIBIM-IZVNHAAGSA-N 328.452 4.536 30 1 EJEF Cc1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587633652 IWAZEWKZPSHXJD-UHFFFAOYSA-N 345.189 4.631 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(F)c1C(C)=O 587916820 VSRUXXWXOAFCFD-UHFFFAOYSA-N 337.177 4.744 30 1 EJEF N#Cc1ccccc1-c1ccc(CNc2ccccc2[N+](=O)[O-])cc1 653862965 XCXBKBPNROJSJY-UHFFFAOYSA-N 329.359 4.746 30 1 EJEF Cc1nc(O)c(C(=O)C=Cc2ccccc2Cl)c2c1CCCC2 1857622513 KGJQQJAVAAIPBN-UHFFFAOYSA-N 327.811 4.524 30 1 EJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(Cl)c1)CC2 27526766 YYLWYFIRGKHNEL-RIYZIHGNSA-N 328.795 4.570 30 1 EJEF C=C(C)[C@@H]1CCC(CO)=C[C@@H]1c1c(O)cc(CCCCC)cc1O 33997152 ZELUXPWDPVXUEI-ROUUACIJSA-N 330.468 4.819 30 1 EJEF biogenic,in-vitro CC(=O)OC[C@H]1C[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 85956451 AXCCTUATUTWPBD-CJJLBDBPSA-N 346.511 4.778 30 1 EJEF in-man C[C@H]1/C(=N\C(=O)Nc2cccc(Cl)c2)N(C)C[C@H]1c1ccccc1 169315588 FTYUYMNRKUCRBB-MOCURZHRSA-N 341.842 4.636 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)O 238786955 HPQKNJHVWUWAOR-NPACWLSJSA-N 336.472 4.741 30 1 EJEF N#Cc1ccc2c(C(=O)CCSc3ccc(F)cc3)coc2c1 587277902 HLGAXRWFCULZIV-UHFFFAOYSA-N 325.364 4.809 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C=O)sc2ccccc12 587920260 BPEIEJDCOWRHLD-UHFFFAOYSA-N 326.804 4.776 30 1 EJEF CNc1nc(C)c(C(=O)/C=C/c2c(Cl)cccc2Cl)s1 71294211 ZICRPIQMPRCHGQ-VOTSOKGWSA-N 327.236 4.696 30 1 EJEF CC1(C)CCc2cc(C(=O)/C=C/c3ccc(F)c(F)c3)c(O)cc2O1 95590101 WIOAXZSJHVPKPB-GQCTYLIASA-N 344.357 4.670 30 1 EJEF N#Cc1ccc2c(C(=O)COc3ccc(Cl)cc3Cl)coc2c1 587278578 RTTPIRJTWJPZGA-UHFFFAOYSA-N 346.169 4.873 30 1 EJEF CC[C@@H](C)c1ccc2[nH]c(-c3cccc4c3OCCO4)c(C#N)c2c1 587643660 VWNNCHKUWDTPHY-CYBMUJFWSA-N 332.403 4.991 30 1 EJEF CC(C)N(C(=NCc1ccc(Cl)cc1)N(C)C)C1CCCCC1 1857555801 XJJYCCQIXOJVOA-UHFFFAOYSA-N 335.923 4.801 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C(=O)OC)[C@H]1CO1 2356491757 OTHKZJXITUPWCP-NEYJZJCJSA-N 332.484 4.674 30 1 EJEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356497558 ROVGZAWFACYCSP-BHIYHBOVSA-N 328.452 4.558 30 1 EJEF CCCCCCC=CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 2356543767 XFKUKRSLWIGTIC-XLIONFOSSA-N 339.520 4.920 30 1 EJEF CN(CC#CCCCC1SCCCS1)CCc1ccccc1 13821717 XMSLDDDAYCUHET-UHFFFAOYSA-N 333.566 4.531 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587186973 BVBHNHOQTONQAH-JTQLQIEISA-N 340.308 4.747 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)nc1Cl 587914370 CCJWQFUISNNWNN-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF CC(=O)c1ccc(-c2ccccc2C2=CC(=O)CC(C)(C)C2=O)cc1 199355454 CRKKQXGEFBLQTL-UHFFFAOYSA-N 332.399 4.508 30 3 EJEF CCN(CC)c1ccc(/C=N/Nc2ccnc3c(OC)cccc23)cc1 29135162 SAJBCMVVNHVDKN-HZHRSRAPSA-N 348.450 4.536 30 1 EJEF C(#Cc1cc(-c2nc3cnc4ccccc4c3[nH]2)co1)c1ccccc1 586901997 RRASFTUAFLFBEC-UHFFFAOYSA-N 335.366 4.771 30 1 EJEF C=C[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812120 IGLINFMCBYQATF-QFYYESIMSA-N 326.253 4.550 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCCC(C)=CCO 2356388356 BOVFKJJRUSBLPS-YXYSEUPNSA-N 334.500 4.959 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@H]2CC[C@@H]3C(C)C)C[C@H]1O 28568532 MQNOLTBGDJSXLU-CMEQALDQSA-N 330.512 4.783 30 1 EJEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C/C=N/O 118930171 GVLIGTLAUZUYFV-KSHCVWPESA-N 329.484 4.985 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2n1ccnc1 1772624434 RTRGJRBCXDZOOW-UDDWMFPDSA-N 334.463 4.786 30 1 EJEF COC(=O)C=C(C)C[C@]12O[C@@]1(C)[C@@H](C)CCC1=C2CCCC1(C)C 2356430134 HHMJJGKANWXBHH-ONGXBYRLSA-N 332.484 4.960 30 1 EJEF C=C(C)C=Cc1c(OC)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 2356743503 HIVLZZCXKATCJB-SFHVURJKSA-N 336.387 4.697 30 1 EJEF C=C1CC[C@@H]2[C@@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]32C)[C@@H]1CC=O 5808247 JFJLQXKXXUUAPP-OVDOOKCHSA-N 332.484 4.554 30 1 EJEF COc1cc(/C=C/C(=O)c2c(OC)cc(C)c(Cl)c2C)ccc1O 96924354 CLLHWZJWJCGLCB-SOFGYWHQSA-N 346.810 4.576 30 1 EJEF O=C(C/C=N/c1ccc(F)c(F)c1)c1ccc(Br)cc1 169688471 JMWFNLRWPXAYGQ-UFWORHAWSA-N 338.151 4.703 30 1 EJEF C[C@]1([C@@H](C#N)c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502960 JFLLSQLYGUSGPW-SIKLNZKXSA-N 349.405 4.736 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(Cl)nc(Cl)c1 587898819 RGSICZFVEUXFBB-UHFFFAOYSA-N 326.610 4.645 30 1 EJEF C=CCCC=C(C)C[C@H](C)C=CC=CC[C@@H]1C[C@H](O)[C@H](C)[C@](C)(O)O1 2356555504 XQXASYPXMXVQCZ-OQEHDIDLSA-N 348.527 4.922 30 1 EJEF CSC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 13454681 BZYIICZUVPPSEB-PFIYWFKMSA-N 332.509 4.778 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CS3)[C@@H]1CCC2=O 13649837 GUKQEUWOWNEIPA-JPRZGNOKSA-N 344.520 4.573 30 1 EJEF CC(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc(Cl)cc2)cc1 28646521 VETHWUHPHVWYGZ-UHFFFAOYSA-N 347.849 4.902 30 1 EJEF COc1ccc(/C(=N/c2ccccc2)Nc2ccc([N+](=O)[O-])cc2)cc1 96914207 AVDQCMNBMAZHIU-UHFFFAOYSA-N 347.374 4.794 30 1 EJEF CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@H]1CC(C)C 101159557 PNCBAJWXBYHSEP-FXBHHXAOSA-N 337.504 4.785 30 1 EJEF COc1ccc2nc(/N=C/c3ccc(Br)cc3)sc2c1 103189275 VLMNHXZJFXAYGU-RQZCQDPDSA-N 347.237 4.818 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@H](C)CC2 587908133 UPZMOXMPKYBPLE-CQSZACIVSA-N 338.834 4.904 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(OC(F)(F)F)cc1 587914387 DCPPQHHJZHJLJJ-UHFFFAOYSA-N 340.728 4.841 30 1 EJEF C=C1CC[C@H]2O[C@@H]3C[C@@](C)(Cl)[C@@H](Br)C[C@@]13C2(C)C 14860862 LRYORSJIDYKJNR-PGKPSXLWSA-N 333.697 4.671 30 1 EJEF biogenic CO/N=C(/c1ccco1)c1ccccc1COc1cc(C)ccc1C 103181170 HDVZSBQIIOBJSG-QURGRASLSA-N 335.403 4.874 30 1 EJEF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H]1[C@H](CC#N)C1(C)C)CC2=O 587470664 VWSUJLNJPXLVHS-GCKMJXCFSA-N 341.451 4.645 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@@H]1OC(=O)[C@H](C)CC 2356542575 XPMMTTNXOJJJFO-NJAFHUGGSA-N 334.456 4.668 30 1 EJEF C=CC[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 34432425 DTURZMVAUNBLMV-RNXAVOFCSA-N 330.512 4.905 30 1 EJEF CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@H](CCCCC)O1 43131970 IFYHOQUOFKVJCG-GUOUMWEBSA-N 335.488 4.799 30 1 EJEF CC1=C(/C=C/C(=O)/C=C/c2ccc(-n3cncn3)cc2)C(C)(C)CCC1 96909854 YSWPEMYGQKOFSJ-OWKCIBLPSA-N 347.462 4.932 30 1 EJEF CC(=O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 2356311529 ZJTSNYHPKIGSEQ-FABPFFKJSA-N 328.496 4.970 30 1 EJEF C=C(CC)C(=O)c1ccc(OCCN(CC)CC)c(Cl)c1Cl 26495144 MPMYGOWIIRCMDM-UHFFFAOYSA-N 344.282 4.863 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nccc(Cl)c2c1 587908560 AXVXYJJAEXFCOZ-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@H]1[C@H](C#N)c1cccc(OC)c1 963235084 FVATXFJNKLLAOI-HVETUWLQSA-N 334.463 4.700 30 1 EJEF C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(C)cc2O)cc1 1857655301 KTELFKGVQTVBNA-GXDHUFHOSA-N 334.415 4.779 30 1 EJEF C=CCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587522903 IVZJGAXQJPEKML-OAQYLSRUSA-N 334.415 4.837 30 1 EJEF C=C[C@]1(CCC)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962631255 DKWJPRZSZBTWHL-GGAORHGYSA-N 332.491 4.615 30 1 EJEF C(#Cc1ccc2[nH]ccc2c1)CCN1CC=C(c2ccccc2)CC1 13757293 OAJVHYXJWDAZTN-UHFFFAOYSA-N 326.443 4.699 30 1 EJEF CCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O 73278393 GMKGWMHXJNNBNW-UHFFFAOYSA-N 329.440 4.665 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C#N 253637276 DWZPHDYKVGFQNC-HJRPSSTNSA-N 325.452 4.710 30 1 EJEF Cc1ccc(SCc2nc3cc(C#N)cc(Cl)c3[nH]2)c(C)c1 586963983 TXCWBUDWHNPWBU-UHFFFAOYSA-N 327.840 4.997 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c2c1NCC2(C)C 587910115 KQNIARSZCYZNJG-UHFFFAOYSA-N 325.839 4.760 30 1 EJEF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(C)=C[C@]4(C)[C@H]3CC[C@]12C 2356488241 FYTLCZSXKONUTF-COEINWTOSA-N 344.495 4.696 30 1 EJEF CCCCCCCCCCCC/C=C\Cn1cc(C)c(=O)[nH]c1=O 43381916 JXDFNHWKTUPARF-PFONDFGASA-N 334.504 4.712 30 1 EJEF CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1cccc(C#N)c1 45259112 VQCLIAMLGDKAJK-UHFFFAOYSA-N 346.430 4.686 30 1 EJEF C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(C[C@H](O)C[C@@]3(C)C(=O)O)[C@@]2(C)CC1 70451230 WYUULJLHEUELLA-CBTYKJQDSA-N 332.484 4.567 30 1 EJEF biogenic,in-vitro CCCCCCCO[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O 101438706 FLQBGDIWLWXWCJ-RAPRNAFNSA-N 338.488 4.721 30 1 EJEF CCCCCCCCCOc1ccc(F)c(C2=NCCO2)c1F 299821820 KWIZSSFXGJSOGD-UHFFFAOYSA-N 325.399 4.871 30 1 EJEF Cc1nc(C2CC2)sc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587011236 FAOYPDCZEXLRLU-UHFFFAOYSA-N 348.353 4.763 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C#N)c(Cl)c1 587903268 BNBKYZQBODXOGW-UHFFFAOYSA-N 336.605 4.927 30 1 EJEF C=C1CCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O 13755708 ZHVKQLMQUPEPHX-LBPRGKRZSA-N 325.246 4.698 30 1 EJEF COc1ccc(OC)c(/C=C/C(=O)c2cccc(Cl)c2Cl)c1 103215951 UBSUSWOKBGSRHS-SOFGYWHQSA-N 337.202 4.907 30 1 EJEF C#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c1 205727316 MRSNFVHFGPFGBI-UHFFFAOYSA-N 349.336 4.571 30 1 EJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C\C(=O)OC 238734553 ZPIMNSSFJAWUGM-XCTNTZJHSA-N 334.500 4.656 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(Cl)nc4ccccc34)coc2c1 587278576 RSIOFGKNLRUIST-UHFFFAOYSA-N 332.746 4.737 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=C(N=[N+]=[N-])[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 653774601 UQKBEOCBRMUGBO-NGSJLRNNSA-N 344.459 4.778 30 1 EJEF CCCCCC[C@H](CCCC(=O)Nc1ccccc1)CCC(=O)NO 1857766055 UXLCJJCZCBKZAI-QGZVFWFLSA-N 348.487 4.668 30 1 EJEF CCCCCCCCCCCCCC=C1C(=O)O[C@](C)(OC)[C@H]1O 2356598699 YLCXJNOKPGBEPM-ICSRJNTNSA-N 340.504 4.894 30 1 EJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@@H]3C[C@@H]3O[C@@]32C1 6002811 FRNRNPACHMDZSP-BBZRNDEQSA-N 332.484 4.506 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(Cl)nc1C1CC1 587903120 WYWXPNBYAIMYFQ-UHFFFAOYSA-N 343.213 4.546 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 587964804 CLLKBKOMGKERIW-CMDGGOBGSA-N 330.309 4.786 30 1 EJEF CCOP(=O)(OCC)[C@H](CS)CCCCc1ccccc1 1772634640 NVQDWBVADAHIML-INIZCTEOSA-N 330.430 4.964 30 1 EJEF C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(F)cc2O)cc1 1857764956 YOHFIPDGXNTNKR-MDWZMJQESA-N 338.378 4.610 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495794 ORVROQPLYIDWBD-KLGYUAMLSA-N 330.468 4.638 30 1 EJEF endogenous,in-man C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1N=CC=N1 26985999 XHLPZHOALCXMQP-XUCMERPOSA-N 338.495 4.616 30 1 EJEF C=CCCCCOc1cc(F)ccc1-c1cnc(OCCC=C)n1C 103245635 SOJKFYDYTCRRGY-UHFFFAOYSA-N 344.430 4.916 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CCC#N)(c1ccccc1)CC2=O 587467133 CYEAUIDXPVLNEV-OAQYLSRUSA-N 335.403 4.509 30 1 EJEF C=CC(C)(C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587954372 RCLKYIYBUUCVGG-UHFFFAOYSA-N 333.151 4.808 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O 2356337592 XTCHHUSMSVQHIH-RWBNYIAVSA-N 342.479 4.784 30 1 EJEF C=C(C)C=CC=C(C)[C@@H]1CC[C@@]2(C)[C@H](OC(C)=O)[C@@H]3O[C@@]3(C)CC[C@H]12 2356387729 FQDZHSSQQKDINP-PMHZBBCSSA-N 344.495 4.981 30 1 EJEF N#Cc1ccc([C@]2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1 72110217 JMXXPDWGBUIXLP-XMMPIXPASA-N 347.421 4.770 30 1 EJEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1cccc([N+](=O)[O-])c1 169688199 SKMLHWBLVPGENU-WOJGMQOQSA-N 338.392 4.502 30 1 EJEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(F)cc1)C2 254134763 YPERCFADQXNEJU-PCCBWWKXSA-N 338.426 4.544 30 1 EJEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587503657 HLWTVYXFBYNKME-HSZRJFAPSA-N 345.442 4.957 30 1 EJEF COc1ccc([C@@H](c2ccccc2)c2nc3cccc(C#N)c3[nH]2)cc1 587935293 HQHSJVKJIFKZJQ-HXUWFJFHSA-N 339.398 4.623 30 1 EJEF CCCCCCCC[C@@H](O)C=CC(=O)CCc1ccc(O)c(OC)c1 2356358149 XSLAWFMJLBIOGI-GOSISDBHSA-N 348.483 4.570 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=NO)CC[C@H]32)C1 2356563676 MAIMKJVHBJVMBS-PLSOZZDPSA-N 347.499 4.791 30 1 EJEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 40843206 VNMIKDIJVQPZIQ-MDNUFGMLSA-N 337.507 4.720 30 1 EJEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NC3CCCCC3)cn2)c1 72102385 SANDUTNYAQSENH-UHFFFAOYSA-N 339.439 4.549 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1 587157281 JYWGSELKLNTRJO-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF Cc1ccccc1-c1cnc(Nc2ccc3c(C#N)cn(C)c3c2)o1 3595527 KXSLSTKRPCNENB-UHFFFAOYSA-N 328.375 4.757 30 1 EJEF CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 13746839 STCMXLSWPAFYPU-GCSHOIHQSA-N 326.480 4.890 30 1 EJEF COc1c(C#N)c2c3ccccc3n(C)c2c2c1c1ccccc1n2C 34646779 UFIHWURLCQKAPG-UHFFFAOYSA-N 339.398 4.857 30 1 EJEF C=C(C)[C@@H]1CC[C@@H]2[C@]3(C)CCC(=O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 238770248 YMWZSNQZURFZMX-ZPMMQOAOSA-N 344.495 4.999 30 1 EJEF Cc1c(Br)cccc1C(=O)c1coc2cc(C#N)ccc12 587278824 MDLLBWFDPPWJOP-UHFFFAOYSA-N 340.176 4.606 30 1 EJEF C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)C1=O 5812280 HLGUIVUGCQPCHH-DVWBAYGPSA-N 330.468 4.618 30 1 EJEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(Cl)c2)n1 29125450 RLCKXOCECMYUNN-UHFFFAOYSA-N 334.728 4.715 30 1 EJEF N#C[C@H](c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)n1 95873026 MAGYXOBGPCOFAY-LLVKDONJSA-N 330.231 4.775 30 1 EJEF CCCCCCCCCCn1cc(/C=[N+](\[O-])c2ccccc2)nn1 169339631 RUQNDFOBJAQETN-QJOMJCCJSA-N 328.460 4.680 30 1 EJEF COc1cc(CC/N=C(N)/C=C\c2ccc(Cl)cc2)ccc1Cl 206825388 YKGMGFUCXZYKCU-UITAMQMPSA-N 349.261 4.615 30 1 EJEF N#Cc1nc(Cl)cc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c12 587053229 AAOKLRDIKDYNKF-SNAWJCMRSA-N 349.608 4.960 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)COC(C)=O)[C@@H]2[C@@H](O)C1 2356563566 IVVWNRFCVBBZAF-NALHQMNBSA-N 346.511 4.656 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H](CC#N)[C@@](C)(C#N)CC[C@H]32)C1 5711812 KGTHWGNUVVKOEJ-XAYQJVIWSA-N 340.467 4.524 30 1 EJEF C=CCC/C=C(\C)C[C@H](C)/C=C/C=C/C[C@@H]1C[C@H](O)[C@@H](C)[C@@](C)(O)O1 38929476 XQXASYPXMXVQCZ-JPTXZBNJSA-N 348.527 4.922 30 1 EJEF CCCCCCCCN1CCC2(CC1)O[C@H](CCO)c1ccccc12 66259212 PZYBEEXALQEZKP-OAQYLSRUSA-N 345.527 4.792 30 1 EJEF Cc1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910909 TZIVOFDNFHFKAB-FQEVSTJZSA-N 340.467 4.521 30 1 EJEF C/C1=C\CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)C21CC1 31896940 DNGHVFVRPAPXHO-OZVFOYKCSA-N 330.468 4.713 30 1 EJEF O=C1/C(=C/c2cccc(Cl)c2)CNC/C1=C\c1cccc(Cl)c1 64256488 HEXMGPFLEOKQBV-BGPOSVGRSA-N 344.241 4.633 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(O)=CC(=O)C1=O 103625301 RKAJWTPHOPTAHP-NUATZEMDSA-N 344.451 4.581 30 1 EJEF CCCCCC(=O)/C=C/[C@H]1[C@H]2CO[C@@H](C2)[C@@H]1C/C=C\CCCC(=O)O 100930690 DWDOWBPSMRAWKN-NKXHAMOTSA-N 348.483 4.544 30 1 EJEF N#C[C@@H](c1nc2ccccc2s1)[C@@H](C#N)c1nc2ccccc2s1 169715836 UQVVYMQUDXKWKU-VXGBXAGGSA-N 346.440 4.821 30 1 EJEF N#Cc1c([C@H]2CCOC2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626909 YRSAQWHGJSVZIB-ZETCQYMHSA-N 348.246 4.581 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(F)c(OC)c1Cl 587915080 JZAZIDRIJBHERT-UHFFFAOYSA-N 339.193 4.744 30 1 EJEF CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc(O)cc1C2 16052063 FTEBGBCQCYMDPH-KRWDZBQOSA-N 335.241 4.594 30 1 EJEF in-vivo C=CC[N+](C)(C)CCCN1c2ccccc2Sc2ccccc21 84688038 QRIWYXSBCVNWIP-UHFFFAOYSA-N 325.501 4.942 30 1 EJEF CC(C)[C@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253669685 HCJQBDUSGVRKSO-ZEKZHXFCSA-N 328.496 4.970 30 1 EJEF COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2C#N)cc1OC 587624592 NRJQMJVRAKLRQS-UHFFFAOYSA-N 326.783 4.686 30 1 EJEF OCCCCC#Cc1ccccc1C#Cc1ccc(C(F)(F)F)cc1 28648774 PZINZNCLFVLIBB-UHFFFAOYSA-N 342.360 4.619 30 1 EJEF CCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C[C@H](O)C[C@H]3[C@@H]2C=C1C 85640056 ONCGMAFAIBLDNP-GYGBFYAFSA-N 344.495 4.513 30 1 EJEF C=C[C@@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@H]2[C@H]1CCC[C@]2(C)C(=O)OC 238742282 CQVYLMHTMDRLFX-TZGXILGRSA-N 332.484 4.672 30 1 EJEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2cc([N+](=O)[O-])ccc12 587644910 FNTGDFGTKXNENT-UHFFFAOYSA-N 336.738 4.749 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cc(F)cc(Cl)c3)c2n1 40952590 JQNWYOYBMABACN-UHFFFAOYSA-N 348.768 4.956 30 1 EJEF CCCCCCCCc1ccc(CCCN2CCC(O)CC2)cc1 103275265 NVWZXZBFQIGXDL-UHFFFAOYSA-N 331.544 4.979 30 1 EJEF C=CCC[C@@H](O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905622 BWXBOAHQWVICME-LJQANCHMSA-N 326.823 4.748 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nc(C(F)(F)F)c1 587914756 NEIWQOFHGNNMQQ-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@@H]1CCC(C)=CC(=O)OC 2356655472 GPBRQTOVZWAQMT-QCFAMHMHSA-N 332.484 4.864 30 1 EJEF CCCCCCC=CCCC[C@H](CCCC(=O)O)C[C@@H](O)[C@H](C)O 2356771065 OUVOCFDBECORIS-IPMKNSEASA-N 342.520 4.686 30 1 EJEF CC(=O)NC(C)(C)C#C/C=C/C[C@@H](C)Cc1cccc2ccccc12 29489196 QLLOOGXAAVSCHY-DUMMIQTOSA-N 333.475 4.883 30 1 EJEF N#Cc1c(N2CCCCC2)c2ccccc2n2c1nc1ccccc12 169339759 DPTRMGONZHEWBE-UHFFFAOYSA-N 326.403 4.503 30 1 EJEF C=C(C)c1cc2c(cc(O)c3c(=O)c(OC)c(-c4ccccc4)oc32)o1 238786159 PDMQCGCNNQBZRF-UHFFFAOYSA-N 348.354 4.954 30 1 EJEF C=C[C@@]1(C)CCC2=C(C1)[C@H](OC)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 473090983 QNWAUVIEZSFCMM-JBYOPCTKSA-N 332.484 4.975 30 1 EJEF C[C@@]1([C@@H](C#N)c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502961 JFLLSQLYGUSGPW-UGKGYDQZSA-N 349.405 4.736 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(C(=O)O)C[C@H](O)C[C@@]3(C)[C@]2(C)CC1 2356361210 WYUULJLHEUELLA-NAYJHWTMSA-N 332.484 4.567 30 1 EJEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)OC 2356674674 QEQPKPXJECMUIZ-WQEIZXBSSA-N 336.516 4.735 30 1 EJEF CCC[C@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772645884 UZTXHKXAFXHHLQ-MOPQFSATSA-N 327.453 4.553 30 1 EJEF C=CC[C@@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356430637 XLZOWNDECGUSCQ-FAGWYDQESA-N 330.512 4.617 30 1 EJEF C=C1CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)Cl)[C@H](O)[C@H]2C(C)=CC[C@H]12 2356454548 PEOMURHAYCFSHU-IGERKEGBSA-N 340.935 4.691 30 1 EJEF CCC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356466002 NZKIRHFOLVYKFT-UHOSZYNNSA-N 330.468 4.782 30 1 EJEF N#C[C@H](Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1 103260310 IFIVASPKNKHAGJ-FQEVSTJZSA-N 330.387 4.648 30 1 EJEF C=C(C)[C@H](O)CCC(=C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356336887 ROJXIFULGRJUGQ-WDMTVOKYSA-N 346.511 4.510 30 1 EJEF C=CCCCCCCC=CCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356376162 NEXGGVMUFWSJFQ-FXAWDEMLSA-N 337.504 4.696 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CC(=O)OC 2356446185 AKIRMBMADXTLAC-IDPBPBMLSA-N 348.483 4.749 30 1 EJEF N#Cc1ccc(-c2ccc3oc(CCN4CC=CCC4)cc3c2)cc1 13589389 ZLCKROBKBCZLCK-UHFFFAOYSA-N 328.415 4.776 30 1 EJEF CCc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1 473106385 WUWQODSJMQFNNF-UKTHLTGXSA-N 349.474 4.837 30 1 EJEF CC=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@@]12C 2356561797 GOMRCYPDGYPDER-HBKHEJAVSA-N 327.512 4.663 30 1 EJEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@]34C[C@@H](CC[C@H]32)[C@@]2(CO2)C4)C1(C)C 238734429 HQJKVPHKXMCWCU-SKQVIJGQSA-N 346.511 4.730 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\O 36387878 SIEBAZVBQXPWFH-DBFREWFKSA-N 347.499 4.793 30 1 EJEF CCC(C)(C)N/C(=N\O)c1cccnc1Oc1ccc2ccccc2c1 72103907 VWYMMYNJTNJZMJ-UHFFFAOYSA-N 349.434 4.941 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cccc(OC(F)(F)F)c3[nH]2)c1 587188558 SYLTYGHPFKACKC-JTQLQIEISA-N 331.297 4.756 30 1 EJEF N#Cc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1 1772610053 IKRXTTYLYSFWID-UHFFFAOYSA-N 340.308 4.778 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](C[C@H](C)C#N)(c1ccccc1)CC2=O 587469305 NBZGVLWOKRNZGW-OYHNWAKOSA-N 349.430 4.755 30 1 EJEF N#Cc1ccc(Cl)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505999 NCNGOQKDHAXVOR-IBGZPJMESA-N 337.806 4.797 30 1 EJEF N#Cc1cccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587527662 UUXZPJAVWMYMAG-FQEVSTJZSA-N 342.398 4.625 30 1 EJEF CCc1nc2snc(C#Cc3cc(Cl)ccc3OC)c2cc1C 587920420 HLOKLUGJXPTEML-UHFFFAOYSA-N 342.851 4.624 30 1 EJEF CC(C)=CC[C@]1(C)C(O)=C(C(=O)C(C)C)C(=O)C2=C1OC(C)(C)C=C2 44362934 YFCHJSBNQGNSEI-OAQYLSRUSA-N 344.451 4.588 30 1 EJEF biogenic CC#CCCCCCCCc1nc2cc(Br)ncc2[nH]1 587956429 BJSNQJWXDIXOAP-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF CC(=O)OC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3 31163596 AXCCTUATUTWPBD-HRXWASAYSA-N 346.511 4.778 30 1 EJEF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587931915 UOOKQDTVMCCFJU-ORAYPTAESA-N 337.810 4.542 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)COC(C)=O 2356680120 VVKFBRIWBKOBAK-BHMVDGPWSA-N 346.511 4.944 30 1 EJEF C[C@H](C=O)CCCCCCCCC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356771153 RDLAKQQYMAFHMO-ZWKOTPCHSA-N 348.487 4.782 30 1 EJEF C=C[C@@]1(C)CC[C@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]21C 95909216 VVKFBRIWBKOBAK-FSVPRQPHSA-N 346.511 4.944 30 1 EJEF biogenic,in-vitro N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646111 KDILQLKNAJROOH-UHFFFAOYSA-N 331.253 4.634 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)nc(C)c2c1 587908973 NSYHDZFIRSGIOT-UHFFFAOYSA-N 343.213 4.653 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncc(-c2ccc(F)cc2)c1 587916364 IKXSAPTYYNVHAT-UHFFFAOYSA-N 337.781 4.950 30 1 EJEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C\C(N)=O)c1)CCC=C(C)C 653739800 YMRRJYGWGBOPMI-JDDUVUDJSA-N 325.452 4.843 30 1 EJEF N#Cc1ccccc1-c1ccc(CNc2ccc(C(=O)O)cc2)cc1 653862740 HMVHKFTYFBIKDJ-UHFFFAOYSA-N 328.371 4.536 30 1 EJEF C=C(C)C1=CC=C(C)[C@@H](OC)CC=C(C)C[C@H]2C=C(CC1)C(=O)O2 2356753883 NQLWXHKCOGCSFI-PMACEKPBSA-N 328.452 4.822 30 1 EJEF CC1=C(O)[C@@](C)(Cc2cccc(Oc3ccccc3)c2)SC1=O 13553935 OXBOERUJWULYPV-LJQANCHMSA-N 326.417 4.886 30 1 EJEF CC(C)Sc1sc(C(N)=O)c(-c2ccc(Cl)cc2)c1C#N 45302222 RJDGJCXCZDPBLG-UHFFFAOYSA-N 336.869 4.540 30 1 EJEF N#Cc1ccc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)cc1 169351458 RRYKUHGKSKHNID-MRXNPFEDSA-N 349.242 4.644 30 1 EJEF O=C(C/C(=N\c1ccccc1)C(=O)c1ccccc1)c1ccccc1 169693555 HTHWDJXZBTVFKR-BSYVCWPDSA-N 327.383 4.915 30 1 EJEF C=CCc1cc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587531860 IIQOZPXSDRKHLT-QHCPKHFHSA-N 348.442 4.880 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(N2CCCCC2)c1 587916255 FZCXCXCKTXXMNS-UHFFFAOYSA-N 343.829 4.878 30 1 EJEF C[Si](C)(C)C#Cc1cc(-c2nc3cc(F)ccc3s2)ccc1N 194924291 LQFLSQJZNSMIQS-UHFFFAOYSA-N 340.499 4.914 30 1 EJEF C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccccn1 299822795 BUGLIFVJYAWQBD-CIAFOILYSA-N 330.416 4.804 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)C(C)(C)C 587902604 IDMHVARZSBYLCH-UHFFFAOYSA-N 341.838 4.733 30 1 EJEF CCCCCCCCO[C@H](Cn1cncn1)c1ccc(F)cc1F 1857772513 ORZXAEJWINGBPB-GOSISDBHSA-N 337.414 4.675 30 1 EJEF CC(C)=CC[C@@]1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2 38542575 IRGGCBUAOOSPAD-NRFANRHFSA-N 344.451 4.588 30 1 EJEF biogenic CC[C@H](OC(=O)c1ccccc1)c1nc(-c2ccc(C#N)cc2)cs1 587921617 LBCVLHCJQZIYFS-SFHVURJKSA-N 348.427 4.990 30 1 EJEF COc1ccc2c(N/N=C/c3ccc4ccccc4c3)ccnc2c1 42922555 FLJXVSZGPPAPIB-OEAKJJBVSA-N 327.387 4.843 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)C2CC2)ccc1Cl 587900626 PFGKCGQESBLXNO-UHFFFAOYSA-N 345.225 4.995 30 1 EJEF O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O 2356317202 XBCLKGQCOVFKAG-UHFFFAOYSA-N 337.600 4.704 30 1 EJEF CC1=C/C(=C/C=C2/C=Cc3cc(C)ccc3N2C)C(=O)c2ncccc21 38186577 BKZBDFLHSRXTPU-IECKAUOHSA-N 340.426 4.963 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)C1 40723349 IUBIDMAHZPMISI-RAKGIWIYSA-N 337.507 4.576 30 1 EJEF COc1cc2c(cc1C(=O)/C=C/c1ccc(Cl)cc1)SCO2 114995250 VGCHPZXJQRMHRA-QPJJXVBHSA-N 332.808 4.687 30 1 EJEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@](O)(c1ccccc1)C1CC1 198937565 KMCNDMKHAVRERV-RHYRFBSLSA-N 342.288 4.642 30 1 EJEF CCN(CC)CCN/C(=N\c1ccnc2cc(Cl)ccc12)C(C)C 299862998 OHQOMVXTBSZIFH-UHFFFAOYSA-N 346.906 4.506 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3csc4ccc(O)cc34)nc2c1 587032044 GAAUTNDFXVQIAF-UHFFFAOYSA-N 325.780 4.675 30 1 EJEF C[C@]1([C@H](C#N)c2cccc(F)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502958 JFLLSQLYGUSGPW-DENIHFKCSA-N 349.405 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCC2CCC2)c1 587904875 BBXRTTKIAXKJAI-UHFFFAOYSA-N 326.823 4.927 30 1 EJEF CCCCC=CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 2356469594 TXYZBLZYFGIJGH-UHFFFAOYSA-N 334.456 4.958 30 1 EJEF C=C(C[C@H](O)C=C(C)C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356686350 BDWRBFXGAIYIDJ-XHNJQFNOSA-N 346.511 4.510 30 1 EJEF CC1(C)CC(=O)C=C(c2ccccc2-c2ccc3cc[nH]c3c2)C1=O 61921066 ZFMRGLGYHBCHKV-UHFFFAOYSA-N 329.399 4.786 30 3 EJEF O=C(CCCC[C@H](S)CCS)Nc1cccc2ccccc12 49088154 LUADEHUKBFGCIN-HNNXBMFYSA-N 333.522 4.957 30 1 EJEF C[C@@H]1CC/C(=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)C1 169338765 JLTMQYKZYAQZKF-RGWKGUTDSA-N 339.420 4.504 30 1 EJEF Cc1ccc(-c2nc(-c3nc4ccc(C#N)cc4[nH]3)c(C)s2)cc1 587013424 VXOYBGYNSXIZTO-UHFFFAOYSA-N 330.416 4.842 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1 587966806 XVKQQPUUCWJUEL-VOTSOKGWSA-N 348.299 4.925 30 1 EJEF C#CCOc1ccccc1[C@H]1NCCc2cc(-c3ccccc3)ccc21 962660442 CEBNCEWVYHYFLZ-DEOSSOPVSA-N 339.438 4.601 30 1 EJEF CN1CCc2c(Br)cccc2[C@]1(CC#N)C1CCCCC1 963278586 CJDPJBMNFBGQBS-SFHVURJKSA-N 347.300 4.626 30 1 EJEF C=CCCCCC=CC#CCCCCCC[C@H]1C[C@@H](CO)OC1=O 2356637428 SAWFQCGSUMAJQQ-PMACEKPBSA-N 332.484 4.557 30 1 EJEF C=C1[C@H]2CC[C@H]3[C@]4(CC[C@@H]5C(=CC)C(=O)C[C@@]53C)C[C@]24CC[C@H]1NC 2356766029 FTBCQUXFSLSRMN-DLPLXMRQSA-N 339.523 4.663 30 1 EJEF COc1ccc(N(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 1860723 KTFRBVAZZLOFPO-UHFFFAOYSA-N 325.371 4.908 30 1 EJEF CCCCCCCCCC/C=C/c1csc([C@@H](O)[C@@H](N)CO)c1 36079871 YLYAWZPZZHYSED-QGUQWCRPSA-N 339.545 4.645 30 1 EJEF COc1cc(C)c(Cl)c(C)c1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 96927836 MGCRIEKJOZBWAH-CMDGGOBGSA-N 345.782 4.770 30 1 EJEF CO/C(C)=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 135620267 WOVLRQSWILBDQL-HFVCXBPMSA-N 342.479 4.618 30 1 EJEF C=CCc1cccc2nc(-c3cc(NC(C)=O)ccc3Cl)[nH]c12 587048783 AHJDOLJVNVWBFV-UHFFFAOYSA-N 325.799 4.570 30 1 EJEF C=CC[C@H](C)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813531 OLCOJXLLMLCEMD-MMPTUQATSA-N 326.253 4.550 30 1 EJEF COc1cccc2c(N/N=C/c3ccc4ccccc4n3)cc(C)nc12 29135164 YEPFQFBVLFHWKD-LPYMAVHISA-N 342.402 4.546 30 1 EJEF O=C(CCCCCCS)Nc1nc(-c2cccc(F)c2)cs1 169350152 TVXVOHRQICAMJZ-UHFFFAOYSA-N 338.473 4.768 30 1 EJEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@]1(CO1)C3 238754250 XTAIGPHIYNUEQT-YDIRQPIJSA-N 346.511 4.731 30 1 EJEF N#Cc1ccc(/N=C2\c3ccccc3CN2c2ccc(C#N)cc2)cc1 299823078 JWRDZNOIXNPZIB-YYDJUVGSSA-N 334.382 4.528 30 1 EJEF C=CCCO[C@@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099600 OHIVPUXFFCYYQC-GOSISDBHSA-N 341.410 4.945 30 1 EJEF C=C(C)[C@H](O)CCC(=C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356336885 ROJXIFULGRJUGQ-NUKSVIACSA-N 346.511 4.510 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CC=CCC 2356498474 APHAGECWNARXBM-ZVZGYBOSSA-N 332.484 4.728 30 1 EJEF CO[C@]12C=CC(=O)C=C1C1=C(CO2)[C@H](C)CCC2=C1CCCC2(C)C 15218317 YMKZVJUNSYAWMV-PEBXRYMYSA-N 340.463 4.658 30 1 EJEF biogenic COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1OC 40576268 NCPFKFALBAUCFR-ACCUITESSA-N 348.398 4.762 30 1 EJEF CCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 45356512 IGOHEYVUSMLPPS-KGENOOAVSA-N 344.386 4.977 30 1 EJEF O/N=C(\NC1CCCCC1)c1ccnc(Oc2ccc(Cl)cc2)c1 72100834 XMMOAAFTQWAFQU-UHFFFAOYSA-N 345.830 4.585 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)s1 104076483 WJTMMXNTYCVUHL-PQMNFKMDSA-N 345.464 4.674 30 1 EJEF CCSC[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193228 LNJBXXRWOADPMV-NHCUHLMSSA-N 336.504 4.778 30 1 EJEF C=C(CC=CC=CCl)C[C@@H](OC(=O)[C@H]1CCCN1C)C(C)(C)C 2356500716 ACHIHHQMGVRBRM-IAGOWNOFSA-N 339.907 4.684 30 1 EJEF C#C/C=C\CCCC/C=C(\Br)CCC#CCCC(=O)O 238772045 SNJSLMMFISZUIB-DOYVMUTJSA-N 337.257 4.663 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(F)c(F)c1F 587914762 HFLLIEBOJUYIAI-UHFFFAOYSA-N 331.120 4.819 30 1 EJEF CCCC[S@](=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919553 QFQPIUPHZCZIFM-QHCPKHFHSA-N 346.879 4.656 30 1 EJEF N#Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1C(F)(F)F 587962615 YABIJDFVYPBJRJ-JSGCOSHPSA-N 341.336 4.800 30 1 EJEF COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1OC 1857571100 DNINXWLVZORMDV-SDNWHVSQSA-N 347.414 4.847 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(C)=CC(=O)O 2356381780 YUIVXEVWYIALMF-SQBLYHGDSA-N 348.483 4.749 30 1 EJEF CCCCCCCCCCCC=CC1=C(O)C(=O)C=C(OC)C1=O 2356537480 UIUJMGPTSOKZEK-UHFFFAOYSA-N 334.456 4.958 30 1 EJEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 38820902 XFBAWFCNSXQJPU-OYNPSCLESA-N 330.468 4.618 30 1 EJEF biogenic N#Cc1c(O)nc(SCc2ccccc2Cl)c2cc(F)ccc12 73141021 LPSNGTFNXPFJKQ-UHFFFAOYSA-N 344.798 4.897 30 1 EJEF CCCCCCCCCCSc1nc(NC(C)=O)nc2nc[nH]c12 95602448 WPLUSGOJWMGIDO-UHFFFAOYSA-N 349.504 4.544 30 1 EJEF C/C(=N/O)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 95607475 PUAYLIXQYVQBPE-KNTRIRRNSA-N 329.484 4.697 30 1 EJEF C=C(C)[C@H](C)c1cc(/C=C\C(=O)c2ccc(O)cc2)c(OC)cc1O 95912838 SWPKMTGYQGHLJS-YHAOYDPOSA-N 338.403 4.682 30 1 EJEF biogenic,in-vitro CN(C)c1ccc([C@@H](C/C(=N\O)c2ccccn2)c2ccccc2)cc1 96273748 FRMKUMXVCKPRTK-YVURAWIMSA-N 345.446 4.548 30 1 EJEF CC1=C(C/C=C(\C)CC/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O 299867594 QJDQVHCLEUDQLB-BCMCLHILSA-N 338.403 4.530 30 1 EJEF C=CC[C@H](C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349938 CXFCTNMVOQIJPH-NQZBTDCJSA-N 340.394 4.861 30 1 EJEF C=CCC[C@@]1(C2CC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815825 QLNIQMDEOLPKOZ-GTNSWQLSSA-N 338.264 4.694 30 1 EJEF N#Cc1ccccc1OC(=O)Nc1ccc(SC(F)(F)F)cc1 1857604437 DVHXEYRILRFEDP-UHFFFAOYSA-N 338.310 4.781 30 1 EJEF CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1ccncc1 95574232 CGPUSPDYHXPTBF-HXUWFJFHSA-N 348.531 4.932 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)c(F)c(F)c2[nH]1 587066328 AFWHGPDKEDXCBN-UHFFFAOYSA-N 337.156 4.856 30 1 EJEF CC(=NO)[C@@H]1CCN(Cc2ccccc2)C[C@@H]1[C@H]1C=CC(Cl)=CC1 2356704760 IBXBSQBTSVLANL-YSIASYRMSA-N 344.886 4.674 30 1 EJEF CCCCCCCCNc1nc(O)c(C#N)c(-c2ccc(F)cc2)n1 3649667 PKKHECMOCRWNFC-UHFFFAOYSA-N 342.418 4.632 30 1 EJEF C[C@@H](C(=O)c1ccccc1)[n+]1ccc(Cl)c2ccc(Cl)cc21 38142984 YJLBANRGXYDJTH-LBPRGKRZSA-N 331.222 4.878 30 1 EJEF C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1cccnc1 222876560 PARJUDZEPPGBPF-SLYNCCJLSA-N 325.452 4.979 30 1 EJEF CCc1ccc(-c2nc(-c3nc4ccc(C#N)cc4[nH]3)cs2)cc1 587016003 MZPRRBCCKZJBQV-UHFFFAOYSA-N 330.416 4.787 30 1 EJEF CCCCCCCCCCCCCC=C(C(=O)OC)[C@H](O)C(C)=O 2356566406 GRBBECUHXQCEBW-LJQANCHMSA-N 340.504 4.737 30 1 EJEF C=CCCCCC=CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O 2356637429 SAWFQCGSUMAJQQ-UXHICEINSA-N 332.484 4.557 30 1 EJEF C=CCCC=CCCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356770621 CRMFIKHGVDDODO-FXAWDEMLSA-N 337.504 4.696 30 1 EJEF COc1ccc(Cl)cc1C#Cc1csc(C(=O)C(F)(F)F)c1 587912408 HLKDAJMKLIPNIL-UHFFFAOYSA-N 344.741 4.555 30 1 EJEF Cc1c(F)ccc2c1[C@@](CC(C)(C)C)(c1cccc(C#N)c1)NCC2 962296697 GYURBSSESDFQQE-JOCHJYFZSA-N 336.454 4.831 30 1 EJEF C#CCCCCOc1ccc(/C=C/C(=O)c2cc(C)ccc2O)cc1 1857655329 QQUQWLYZYNPZED-GXDHUFHOSA-N 334.415 4.779 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CC(=O)O[C@H]1OC 2356442331 YJIFAJKCEIRDDQ-GMLUQMLDSA-N 330.468 4.797 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)C(C)=CC 2356470164 PZZAABXPYNOUPT-ZWKOTPCHSA-N 332.440 4.588 30 1 EJEF CC=C1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356561798 GOMRCYPDGYPDER-NCAZKZPNSA-N 327.512 4.663 30 1 EJEF O=C(Nc1ccccc1)Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 28521079 JFNGAUFZLKYYQT-BUHFOSPRSA-N 343.386 4.622 30 1 EJEF C#CCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@H]1O 238766022 XQMNRPUXUUOJTM-PZTJZYIESA-N 334.500 4.924 30 1 EJEF O=C(C=Cc1ccc(Cl)cc1Cl)c1cc2ccccc2oc1=O 2356515693 WKAYOVWRMPJCBT-UHFFFAOYSA-N 345.181 4.996 30 1 EJEF CCCCCCCCC[C@@H]1C[C@H](O)[C@H]2CN1O[C@H]2c1ccccc1 2356873334 ZEKACHFYLSYPOC-CGXNFDGLSA-N 331.500 4.865 30 1 EJEF N#Cc1ccccc1-c1ccc2ncnc(NCc3ccccc3)c2c1 4239280 UZMXTQWMTLSROV-UHFFFAOYSA-N 336.398 4.781 30 1 EJEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccc(Cl)cc2)n1 29126015 GSWOEVDLBAZXTP-UHFFFAOYSA-N 334.728 4.715 30 1 EJEF C=C[C@@]12C=C(C)C(=O)C=C1[C@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC2 205700263 DAUCFRXCASFRQA-MAODMQOUSA-N 328.452 4.560 30 1 EJEF C#CCC1(c2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)CCCCC1 586879560 TWKYUQOQZALYMV-UHFFFAOYSA-N 344.462 4.620 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(F)c(F)c(F)c(F)c1F 587915778 VWWKWAQCBBARMK-UHFFFAOYSA-N 346.682 4.638 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@@H]1OC(=O)CC(C)C 2356651604 SVNYSSUCIZGDTL-ROUUACIJSA-N 334.456 4.668 30 1 EJEF C=C1CCC[C@@](C)(C(=O)OC)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1 36375447 TYUKEOHZHXUKND-NXRGYDRKSA-N 346.467 4.512 30 1 EJEF CCCc1c(O)ccc2c1O[C@H](c1cc(Cl)cc(C#N)c1)CC2=O 587462584 PDLOWVXDVPPARY-SFHVURJKSA-N 341.794 4.576 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccccc2)nc1 587908459 WPCRFPDTBAERJB-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF COc1cc(OCC=C(C)C)ccc1C=CC(=O)c1ccc(O)cc1 2356619767 SUYNBFRQRFEKGN-UHFFFAOYSA-N 338.403 4.642 30 1 EJEF C=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@@H]2C 2356697201 MXUUQNKLLFJJGH-WEZICIFLSA-N 340.463 4.724 30 1 EJEF Cn1/c(=N\N=C2\C=C3CCCC[C@]3(C)CC2)sc2ccccc21 5580069 IUZHEHZKBGVLLY-MCWNHFIRSA-N 325.481 4.797 30 1 EJEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CC1CC1)CC3 29399009 VNMIKDIJVQPZIQ-PUHATCMVSA-N 337.507 4.720 30 1 EJEF Nc1cccc(/C=C2\CCCCC/C(=C\c3cccc(N)c3)C2=O)c1 102030311 DHZCXSYHTQFCNN-KLCVKJMQSA-N 332.447 4.851 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccsc2)/C1=C(\O)OC(C)C 104077433 SLJDPINVZPGRHW-XIGQLOAZSA-N 331.437 4.508 30 1 EJEF CCC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 253634422 STCMXLSWPAFYPU-MQSPFXAGSA-N 326.480 4.890 30 1 EJEF C#CCC1(c2nc3ccc(F)c(Br)c3[nH]2)CCCCC1 586877541 CRFRAHPUHWBGNA-UHFFFAOYSA-N 335.220 4.690 30 1 EJEF COc1ccc(Cl)cc1C#CC1=CCN(Cc2ccccc2)CC1 587912584 KZYUOLPMYZGGLD-UHFFFAOYSA-N 337.850 4.532 30 1 EJEF O=C(O)c1ccc(N/N=C\c2ccc(-c3cccc(Cl)c3)o2)cc1 13143401 ARFHNEJAPQHBIC-JAIQZWGSSA-N 340.766 4.744 30 1 EJEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1 13525648 QBNGROARPWCXCH-HXUWFJFHSA-N 345.446 4.604 30 1 EJEF Cc1c/c(=N/N=C\c2ccccc2F)c2cc(C(F)(F)F)ccc2[nH]1 64599956 FEKJKWOJUPDOHW-RMORIDSASA-N 347.315 4.569 30 1 EJEF COc1cccc(OC)c1C(=O)/C=C/c1cccc(C(F)(F)F)c1 72110189 YNPQEYHYEHQARW-MDZDMXLPSA-N 336.309 4.619 30 1 EJEF O=Cc1ccc(-c2cccc(/C=C3\Oc4ccccc4C3=O)c2)cc1 169334635 HGFRWVVCIZHYJE-BKUYFWCQSA-N 326.351 4.782 30 1 EJEF CCCCCCCC[C@]1(CC)N[C@H](C(=O)O)Cc2cc(F)ccc21 962917052 YTAYECSUXMTPSW-ICSRJNTNSA-N 335.463 4.781 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=CC=CC(C)(C)O)C(=O)OC)C[C@H]1C(=C)C 2356504378 PBIJNALJZZMONL-DJPFJPOOSA-N 332.484 4.598 30 1 EJEF COc1ccc(C=CC=C2CCC(=C3SCCS3)C2=O)cc1 2356809994 AUTHNNMTTUQOOK-UHFFFAOYSA-N 330.474 4.689 30 1 EJEF CC(C)(C)c1cc(C(=O)/C=C/c2cc[nH]n2)cc(C(C)(C)C)c1O 5881945 MIKNOXVYSSHZAA-BQYQJAHWSA-N 326.440 4.606 30 1 EJEF C=CC[C@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(CCC)cccc3c21 26295841 RLHLDDKFJBXIBJ-BTYIYWSLSA-N 341.451 4.890 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)C/C4=N\O 36387877 SIEBAZVBQXPWFH-NSNBZVFHSA-N 347.499 4.793 30 1 EJEF COc1ccccc1Cc1cc(-c2ccccc2)nnc1NN=C(C)C 43059959 AAXDWNCFLNNVNX-UHFFFAOYSA-N 346.434 4.551 30 1 EJEF C=C[C@]1(C)CC[C@@H](/C(=C/C=C/C(C)(C)O)C(=O)OC)C[C@H]1C(=C)C 238731004 PBIJNALJZZMONL-WNLFQOQASA-N 332.484 4.598 30 1 EJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC=C1CCCCC1 587876756 LPQRSHVYWOVAFW-UHFFFAOYSA-N 336.262 4.546 30 1 EJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)[C@@H](OC(C)=O)C[C@H]1C3 2356341359 MLIIAAXHUGQHCG-HNJSAKBSSA-N 346.511 4.632 30 1 EJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 2356467819 GLMNKLXXGBPXRH-WJMWBRGCSA-N 334.500 4.800 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC(=O)C(C)=C[C@H]21 2356752118 FJVJQPVMJALOMF-HOTGVXAUSA-N 328.452 4.915 30 1 EJEF CC(C)c1c(O)c(O)cc2c1[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O 14777888 GEOPBHZOKAYUQE-HXUWFJFHSA-N 330.424 4.697 30 1 EJEF biogenic Cc1cc(N/C(=N/C(C)(C)C)Nc2ccccn2)c2ccccc2n1 26148269 WOSLVVFBKOEMOA-UHFFFAOYSA-N 333.439 4.617 30 1 EJEF CCCCCCCOc1ccc(CC[C@](C)(N)CCC(=O)O)cc1 49850574 DGAGMTJLEUOLJC-FQEVSTJZSA-N 335.488 4.551 30 1 EJEF O=CCCCCc1cnc(C(=O)CCCCCCc2ccccc2)o1 103239567 YSAQVFUXHDYQEZ-UHFFFAOYSA-N 341.451 4.962 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=Cc3ccccc3Cl)c2c1 299808171 BAKXHZFIXIOHCZ-UHFFFAOYSA-N 349.743 4.775 30 1 EJEF C=C(C)[C@H]1CCC(C)=CCC[C@H](C)C(=O)CCC(COC)=C[C@@H]1O 1857742116 KWAQCPGXANDQMY-DSKINZAPSA-N 334.500 4.618 30 1 EJEF CCCCCCCCCCCCN=c1[nH]nc(-c2ccncc2)o1 1857747341 KLHWNKJFCKAEEM-UHFFFAOYSA-N 330.476 4.886 30 1 EJEF C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)[C@H](OC)O[C@@H](O)[C@H]12 2356575007 XJUIIJLRGCEZPV-CWJKEVGVSA-N 332.484 4.899 30 1 EJEF CCCCCCCC(C)=CC(=O)C=C1NC(=O)[C@H](CCCCC)O1 2356677125 IFYHOQUOFKVJCG-SFHVURJKSA-N 335.488 4.799 30 1 EJEF CCCCCC(=O)CCC1=C(CC=CCCCC(=O)O)C(=O)CC1 2356800400 QAGDAOXYZLTLKI-UHFFFAOYSA-N 334.456 4.777 30 1 EJEF C=CC[C@@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(CCC)cccc3c21 26286903 RLHLDDKFJBXIBJ-QVKFZJNVSA-N 341.451 4.890 30 1 EJEF CC(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@H]1/N=C/c1ccccc1 26747478 NVKDQQPYZHPNRN-QDFSEAGMSA-N 332.491 4.577 30 1 EJEF CCCCCCCCCCCCCC[C@H](O)CN1CCN(C)CC1 73197004 POBGRRWXIIWWQF-NRFANRHFSA-N 340.596 4.686 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc12 587083398 RLLVKVZYPDRLNI-UHFFFAOYSA-N 339.185 4.957 30 1 EJEF Cc1cc(C(=O)c2coc3cc(C#N)ccc23)ccc1Br 587277968 BTKIACPRGZJAAC-UHFFFAOYSA-N 340.176 4.606 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(CCCCC(=O)O)c1 587904666 TVDHZMDSEAFLGV-UHFFFAOYSA-N 342.822 4.546 30 1 EJEF O=[N+]([O-])c1ccccc1/C=N/c1nnc(-c2ccc(Cl)cc2)s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c1cccc(OCc2ccccc2)c1)c1ccc(O)cc1O 84653252 IPVXNAHHDYLJFT-FMIVXFBMSA-N 346.382 4.573 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1 587964808 CLLKBKOMGKERIW-HJWRWDBZSA-N 330.309 4.786 30 1 EJEF CCCCCCCC[C@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 1911585970 FYHDKKBRSLVJIZ-MOPGFXCFSA-N 342.483 4.647 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CC=CCC 2356498468 APHAGECWNARXBM-LEKSSAKUSA-N 332.484 4.728 30 1 EJEF C#CCc1c(Cl)cc(N/C=N/OCc2ccccc2)cc1Cl 103181728 NUBSFUOSDLDYMS-UHFFFAOYSA-N 333.218 4.741 30 1 EJEF C=C(CCC=C(C)C)[C@@H]1C[C@H](O)[C@@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@@]12OC(C)=O 238779438 HDRZEVQYUJGYHF-RQQOZJFRSA-N 346.511 4.654 30 1 EJEF N#Cc1ccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c2c1 587149229 ISKFJBDVKKXUDI-FQEVSTJZSA-N 342.377 4.775 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccnc(NCc2ccccc2)c1 587905016 HDQKJLMBXAAUKF-UHFFFAOYSA-N 348.833 4.756 30 1 EJEF CC#CCCCCCCCc1nc2cncc(Br)c2[nH]1 587957171 RMLJUIQHEPOMQA-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF N#Cc1c(/N=C/c2c[nH]c3ncccc23)sc2c1CCCCCC2 653859600 QJQQCBNQVHLFTL-FSJBWODESA-N 334.448 4.906 30 1 EJEF N#Cc1c(-c2ccccc2)[nH]c2nnc(-c3ccccc3)c-2c1C1CC1 1772599071 IBKHRKCVFDSEOT-UHFFFAOYSA-N 336.398 4.993 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495797 ORVROQPLYIDWBD-MLLMJLFSSA-N 330.468 4.638 30 1 EJEF endogenous,in-man COc1ccc(C(=O)N2c3ccccc3Oc3cccc(C#N)c32)cc1 72107877 YFDLFHUCNIADGS-UHFFFAOYSA-N 342.354 4.651 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 253640932 MNKHZNNYOXGHTI-NHGVRSCYSA-N 329.484 4.697 30 1 EJEF Fc1cc2[nH]c([C@](F)(Cl)C(F)(F)F)nc2cc1C(F)(F)F 587089698 GIZYMFRWHPCJIF-MRVPVSSYSA-N 338.585 4.644 30 1 EJEF CCCCCCC=CC#CCCCCCC[C@H]1C[C@H](CO)OC1=O 2356416890 IWTONJRAUBPRDR-VQTJNVASSA-N 334.500 4.781 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356446184 AKIRMBMADXTLAC-HRQSHJORSA-N 348.483 4.749 30 1 EJEF CCCCCC/C(C)=N/N=c1/[nH]c(-c2cccc(OC)c2)cs1 58575127 CIEBPZHNQUNVFX-XSFVSMFZSA-N 331.485 4.999 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C\C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 85887356 ORVROQPLYIDWBD-SRHIJGGHSA-N 330.468 4.638 30 1 EJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNCC(C)C)c1 587915489 PGGMCXYEURQOHY-UHFFFAOYSA-N 345.845 4.633 30 1 EJEF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587931916 UOOKQDTVMCCFJU-YJYMSZOUSA-N 337.810 4.542 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)C(COC(C)=O)=CCCC(C)=CC[C@@H]12 2356801176 QLPDIAOYBZNCDB-FNAHDJPLSA-N 346.511 4.966 30 1 EJEF N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587646117 KFKAQNPCNRKBNA-UHFFFAOYSA-N 331.253 4.634 30 1 EJEF CCn1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cn1 587906784 SKDJBDMKBNGREN-UHFFFAOYSA-N 336.822 4.632 30 1 EJEF C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H]2C1 2356779108 MAJDPHJRRGCCME-MHMIHQHRSA-N 342.523 4.894 30 1 EJEF C=CCc1cc2c(cc1O)C(C)(C)[C@H](CCc1ccc(OC)cc1)O2 13453214 VOADRUOFYKAFQL-NRFANRHFSA-N 338.447 4.801 30 1 EJEF COc1ccc(C(=O)/C=C/c2ccccc2O)c(O)c1CC=C(C)C 40835346 FRHHKUFRFZSBSJ-FMIVXFBMSA-N 338.403 4.511 30 1 EJEF C=C[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811907 IGLINFMCBYQATF-MGPLVRAMSA-N 326.253 4.550 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(Cl)cnc2c1 587907278 ICZFCXXVCZCOPK-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CC(C)c1ccc(/C=C2/C=C(CC(=O)NO)c3cc(F)ccc32)cc1 1857610629 SEUVRDQCDPGSDJ-SXGWCWSVSA-N 337.394 4.782 30 1 EJEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 5664807 GXMMKARTZXYAEA-QAVTUISZSA-N 344.495 4.696 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1ncccn1 96929592 ZKOTZYMOZVBMCW-TWOQFEAHSA-N 327.472 4.604 30 1 EJEF C=C(C)CC[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813540 OMOGZQNMTFZSKE-MEDUHNTESA-N 326.253 4.694 30 1 EJEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C 1857758634 WTIJFXDGGMAPTI-MHVGAEQCSA-N 332.484 4.862 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC=O 2356565439 WPQMVASLVXEISM-WYBOHUHJSA-N 334.500 4.944 30 1 EJEF COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)cc1 14819170 PJTNNOYWODJUEB-YRNVUSSQSA-N 338.403 4.511 30 1 EJEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2c(F)cccc2Cl)cc1 71318770 LMASXAAVBUIZLO-OWKCIBLPSA-N 329.802 4.841 30 1 EJEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC 238782002 SIICCOSLUNHIQW-HFEWUVCRSA-N 336.516 4.735 30 1 EJEF O=C1C(=O)c2ccccc2C2=C1CC[C@H](C13CC4CC(CC(C4)C1)C3)O2 28096801 DDTOMICYRQAARK-HXNAPQRPSA-N 348.442 4.559 30 1 EJEF CCc1c(C)[nH]c2c1/C(=N/OC(=O)Nc1ccc(Cl)cc1)CCC2 34929408 NFAVALSKTXHYOJ-CJLVFECKSA-N 345.830 4.828 30 1 EJEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)NO 36222981 MCJRKZOQFAOCAM-JGKLHWIESA-N 335.488 4.608 30 1 EJEF C=C1C=CO[C@H]1OC(=O)C=C(C)CCC=C(C)CC(=O)CC(C)C 2356511780 IDGKIEFBABVJOG-FQEVSTJZSA-N 332.440 4.634 30 1 EJEF N#Cc1c(-c2ccccc2)n[nH]c1Nc1ccc(C(F)(F)F)cc1 13781045 GGWOJZVHXPOCEA-UHFFFAOYSA-N 328.297 4.711 30 1 EJEF CCCCCCCCCCOC(=O)CNC(=O)OCc1ccccc1 43328148 RRZZVFHBHCJNSN-UHFFFAOYSA-N 349.471 4.597 30 1 EJEF C=C1CC[C@@H]2[C@@H](/C=C/[C@](C)(O)CC[C@H]1OC(C)=O)CC[C@@H]2C(C)C 45386126 XBAFJMNDOVYNFK-QHFNRRHCSA-N 334.500 4.654 30 1 EJEF N#Cc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C(F)(F)F 586884048 NOBXFBJQLYNAGH-CNNMYCQVSA-N 345.368 4.921 30 1 EJEF CC(C)=CCCC(C)=CCC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O 2356682215 HFMUGRCEDVYMSK-UHFFFAOYSA-N 340.419 4.876 30 1 EJEF O=C1CCCC2=C1[C@H](c1cccc(O)c1)Nc1ccc3ncccc3c12 271954 DXHQHHJPBCTRKH-QFIPXVFZSA-N 342.398 4.614 30 1 EJEF CC(C)=CC[C@]1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2 38542576 IRGGCBUAOOSPAD-OAQYLSRUSA-N 344.451 4.588 30 1 EJEF biogenic COc1ccc(Cl)cc1C#Cc1ccc(C2CCC(=O)CC2)cc1 587906729 QBMVAVYOWBHCPL-UHFFFAOYSA-N 338.834 4.975 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](O)[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1 1857556847 JJPLMKGAIWVLIF-OVMLJTRSSA-N 346.511 4.654 30 1 EJEF CC(C)=C(O)C=Cc1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 2356376899 ZGQREKMHTJODQS-UHFFFAOYSA-N 326.392 4.707 30 1 EJEF C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)O[C@@H]2OC)C[C@@H]1C(=C)C 2356822277 FTSNKYLXYONSEF-HACFZNPLSA-N 334.500 4.630 30 1 EJEF CCCCCC(=O)CCC1=C(C/C=C\CCCC(=O)OC)C(=O)CC1 15121805 YFFSCAMHLAKPHA-YVMONPNESA-N 348.483 4.865 30 1 EJEF C=CCO[C@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099709 SWGKTCRCKBIYDZ-KRWDZBQOSA-N 327.383 4.554 30 1 EJEF N#Cc1ccc2c(C(=O)c3cccc(C(F)(F)F)c3F)coc2c1 587278301 NPIBFSRNQNEJSP-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C(C)(C)C)cc1 587906845 VNIIFARYJASIMH-UHFFFAOYSA-N 341.838 4.733 30 1 EJEF C=C[C@@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@@H]2CC(=O)OC)C(=O)C1 685935664 LDVSXMCXDQWZKB-STRKUORWSA-N 334.500 4.944 30 1 EJEF biogenic,in-vitro C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)C1 34591155 IUBIDMAHZPMISI-AZIXLERZSA-N 337.507 4.576 30 1 EJEF CC(/C=C/c1ccc(Cl)cc1)=N\O[C@H](C)C(=O)Nc1ccccc1 49088256 NBQLDJOLRQLIEL-PPRKCGCNSA-N 342.826 4.773 30 1 EJEF Oc1[nH]nc(-c2ccccc2)c1/C=N/c1ccc(C(F)(F)F)cc1 101674904 XQAIXLLSPGQYNJ-UFFVCSGVSA-N 331.297 4.552 30 1 EJEF COc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1 1857641115 CSYZVCOJJMCEPZ-HYARGMPZSA-N 333.387 4.730 30 1 EJEF O=C1CCCC2=C1[C@@H](c1cccc(O)c1)Nc1ccc3ncccc3c12 271958 DXHQHHJPBCTRKH-JOCHJYFZSA-N 342.398 4.614 30 1 EJEF C[C@@H](C#N)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 26395001 RUSXTWFXTUGHQG-MXFZCALKSA-N 342.527 4.626 30 1 EJEF C(#Cc1cnc2ccccc2c1)CCC#Cc1cnc2ccccc2c1 28003128 JYMWGTLFCZCGDR-UHFFFAOYSA-N 332.406 4.966 30 1 EJEF O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccc4ccccc4c1)(C3)C2)NO 95591301 CKYMCMRHLJSWQP-MBWAJUJLSA-N 335.447 4.573 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587192379 ZXMHIKKKYSNSGM-VIFPVBQESA-N 349.287 4.732 30 1 EJEF CCCCC#CCCCCCC[n+]1cccc([C@H]2CCCN2C)c1 45367764 WPLNBJAKILJOLT-JOCHJYFZSA-N 327.536 4.885 30 1 EJEF S=C(N/N=C/c1cccc2ccccc12)Nc1ccc(Cl)cc1 73223661 VXZDRNDOLHNGKT-UDWIEESQSA-N 339.851 4.814 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)cc2)/C1=C(/O)OC(C)C 104071248 DAMNGMUAQPQKKU-SRIJWZPRSA-N 339.435 4.755 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Br)sc1C 587919183 ULCOBUXJCABXBC-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF CCCCCCCOc1cccc([C@@H]2NCCc3ccc(O)cc32)c1 963340769 IBEVCKMGMZXYNG-QFIPXVFZSA-N 339.479 4.977 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@](C)(C#N)[C@@H]3CC#N)C1 5711835 KGTHWGNUVVKOEJ-QKKHWQHCSA-N 340.467 4.524 30 1 EJEF O=C([C@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 49783849 MSCLPOMDBKAOHB-SNVBAGLBSA-N 348.233 4.749 30 1 EJEF in-vivo Cc1ccc([C@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 102062280 JXEMLALXNIGHJH-FDFHNCONSA-N 334.463 4.714 30 1 EJEF COc1ccc(Cl)cc1C#Cc1coc2ccc(Cl)cc2c1=O 587912671 MVEQLTCSLPEHHL-UHFFFAOYSA-N 345.181 4.508 30 1 EJEF N#C[C@H]1CC(F)(F)CC[C@@]12c1ccsc1CCN2Cc1ccco1 962708025 MHVMBZATTOQPJD-ACJLOTCBSA-N 348.418 4.554 30 1 EJEF N#Cc1c(SCc2ccccc2)nc(-c2ccccc2)[nH]c1=S 1650176 NKHWMILPDOMLQQ-UHFFFAOYSA-N 335.457 4.970 30 1 EJEF C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@H]1OC(=O)CC(C)C 14453377 SVNYSSUCIZGDTL-YTDLGNKISA-N 334.456 4.668 30 1 EJEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 29245950 KIHWFGPEVOYWTR-UHFFFAOYSA-N 340.766 4.638 30 1 EJEF CC(=O)CSC(/C=C\c1ccc(N(C)C)cc1)=N\c1ccccc1 64245699 MAGIGMORSYCBNE-ROQFLRCYSA-N 338.476 4.818 30 1 EJEF CC[C@H](C)C(=O)O[C@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 238782243 PUBUQGJOCRORHJ-TWSVYZDPSA-N 330.424 4.777 30 1 EJEF biogenic C#CCC1(c2nc3cc(Br)c(F)cc3[nH]2)CCCCC1 586877651 IZKDYGVQCJIBFE-UHFFFAOYSA-N 335.220 4.690 30 1 EJEF N#Cc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C(F)(F)F 586884074 NOBXFBJQLYNAGH-ZMYIOMMISA-N 345.368 4.921 30 1 EJEF N#Cc1nc(Cl)cc2nc(/C=C\c3cccc4ccccc34)[nH]c12 587967301 GTAVQRCSSFDDHQ-HJWRWDBZSA-N 330.778 4.807 30 1 EJEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356316869 WAPGLQQBICJONE-CMKODMSKSA-N 342.458 4.600 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(COC(C)=O)CCC[C@@]12C 2356680122 VVKFBRIWBKOBAK-FGCSWFGJSA-N 346.511 4.944 30 1 EJEF C=C1C=C(C)[C@H](CC)OC(=O)[C@@H](C)C(=O)c2coc(c2)C[C@H](C)C1 2356802026 QZEAEYFGWKFQKZ-XUWXXGDYSA-N 330.424 4.505 30 1 EJEF N#C[C@@H]1c2ccccc2O[C@@H](c2ccccc2O)N1c1ccccc1 1599290 NGSLQPUXZJMKEY-NQIIRXRSSA-N 328.371 4.555 30 1 EJEF CCCCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1 13509988 FWWQYLCKMIXNRP-UKTHLTGXSA-N 340.419 4.779 30 1 EJEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(Cl)cc1 72184601 YEAJKSNMRKAOOF-UHFFFAOYSA-N 347.846 4.750 30 1 EJEF CC(C)(C)[C@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2 169306912 UZSMVKGWAAYHQP-RUXDESIVSA-N 349.474 4.728 30 1 EJEF Cc1cc(=NN=Cc2ccc(F)cc2)c2cc(C(F)(F)F)ccc2[nH]1 253683406 NFQKGVYYLWFWHY-UHFFFAOYSA-N 347.315 4.569 30 1 EJEF C=CCO/N=C1/C(c2c[nH]c3c(C)cccc23)=Nc2c(C)cccc21 299864474 RJGJPMPMZVWWRE-DARPEHSRSA-N 329.403 4.826 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587151917 IZQJTNZZTNUTPF-GHMZBOCLSA-N 329.737 4.637 30 1 EJEF Oc1oc(-c2cccc3ccccc23)nc1/C=N\Cc1ccccc1 1779704950 AACOOWOKZWQECM-HMAPJEAMSA-N 328.371 4.820 30 1 EJEF CC(=O)O[C@@H]1C=C(C(C)C)[C@H]2[C@@H]3CC[C@@]4(C)O[C@H]4C[C@@]3(C)CC[C@@]12C 40394631 REYNJXWOISFVHH-CNOZFFSMSA-N 346.511 4.894 30 1 EJEF Cc1ccc(N/N=C2/C(=O)c3ccc(Cl)c(Cl)c3N=C2O)cc1 96910607 CATPKLKIUQASKH-STZFKDTASA-N 348.189 4.554 30 1 EJEF CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CC/C1=N\N1CCCCCC1 238762278 HFPCWVLFBGBTIG-MZECXZEMSA-N 332.532 4.906 30 1 EJEF Cc1ccc(-c2cs/c(=N\N=C3/CCc4cc(C)ccc43)[nH]2)cc1 84670997 YRDRTQMUWBTBRZ-RELWKKBWSA-N 333.460 4.611 30 1 EJEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 103176571 UIEPJLDLXVVZNZ-MFKMUULPSA-N 325.239 4.523 30 1 EJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 103872984 CSOBNZYDVJDYDW-KLFZQBCRSA-N 345.464 4.898 30 1 EJEF N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2cc([N+](=O)[O-])ccc12 587644405 BBKOJWVBFTUOGZ-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF N#Cc1ccccc1CN1CCC(F)(F)[C@H](CCc2ccccc2)C1 1772634342 QQSFZDUKBGDGFJ-HXUWFJFHSA-N 340.417 4.648 30 1 EJEF Cc1nc2c(OCc3ccc(Cl)c(Cl)c3)cccn2c1CC#N 27991761 UIPMQXAHNGKCBE-UHFFFAOYSA-N 346.217 4.595 30 1 EJEF CCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1 45358939 RMVXLSAGDWMXBQ-RCCKNPSSSA-N 341.411 4.623 30 1 EJEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@@]23C)C1 83923197 FROVHXPMLQWDOU-NIDCRGGTSA-N 345.527 4.622 30 1 EJEF in-vitro C=CCN(C)[C@H](C)CC(c1ccccc1)(c1ccccc1)[C@H](O)CC 28004661 HXWBPTAZQDKQKI-DENIHFKCSA-N 337.507 4.640 30 1 EJEF in-vivo COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)F)[nH]c2c1 587914499 HMBPNMAJRSBQPD-UHFFFAOYSA-N 332.737 4.562 30 1 EJEF C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O 13755729 XYMDPKIGECPIII-ZKYQVNSYSA-N 339.273 4.944 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N4Cc5ccccc5C4)C3)c2c1 38782811 SPEVEIVWUILDIP-APWZRJJASA-N 327.431 4.691 30 1 EJEF CCCCCCCOc1ccc(CC[C@@](N)(CO)CCCC)cc1 42765043 GQQUFQOBTKWDTJ-OAQYLSRUSA-N 335.532 4.848 30 1 EJEF C(=N/Nc1nccc2sc(-c3ccccc3)cc12)\c1cccnc1 45314574 LRWWSNFTANQPQU-LPYMAVHISA-N 330.416 4.804 30 1 EJEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1 167764493 GLBYISGBPQGJHS-UHFFFAOYSA-N 344.395 4.873 30 1 EJEF O=C1/C(=C/c2cccc(F)c2)CSC/C1=C\c1cccc(F)c1 203760934 XYHDTHHERQRBLZ-BGPOSVGRSA-N 328.383 4.748 30 1 EJEF CCn1ccc2cc(/C=C3\CCc4ccc(OC)cc4C3=O)ccc21 1772646753 IJCWZEZKZWOKFB-QGOAFFKASA-N 331.415 4.882 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C=C2C(=O)CC[C@@H](C)[C@]21C 2356782677 KBAIBFVLVFLAEU-CFSSXQINSA-N 328.408 4.541 30 1 EJEF CCCCCCC[C@H](CCc1ccc(OC)c(OC)c1)OC(C)=O 70454078 OACKVJRKELQQBU-GOSISDBHSA-N 336.472 4.929 30 1 EJEF biogenic,in-vitro CCOc1ccc(/C=C/C(=O)c2cc(C)c(C)cc2O)cc1OCC 73293416 TYDVVAJNQBOCGL-VQHVLOKHSA-N 340.419 4.703 30 1 EJEF Cc1ccc(-c2cs/c(=N\N=C3/CCc4ccc(C)cc43)[nH]2)cc1 84671561 PMOQURLAWHTHKM-RELWKKBWSA-N 333.460 4.611 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=C/C=N\O 253660142 PISNLBSRVGDYRY-BKKRVCJYSA-N 329.484 4.697 30 1 EJEF C=CCc1cccc2nc(-c3cc(OC(C)(C)C)c(F)cc3N)[nH]c12 587136669 VESGXBUDNLFXLO-UHFFFAOYSA-N 339.414 4.857 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Cl)c1C 587900257 NPLGHOAAVPITAT-UHFFFAOYSA-N 340.637 4.946 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)C[C@H](C)[C@@H]3CCC=C(C)[C@]3(C)C2)C1=O 2356607456 WAAPADPEUWXEFQ-ILZGGGOTSA-N 342.479 4.784 30 1 EJEF O=C(CCCCC#Cc1ccc(F)cc1)c1ncc(-c2ccccn2)o1 14979976 BVHCIAJWTUVEHX-UHFFFAOYSA-N 348.377 4.671 30 1 EJEF CCCCCC#CCC#CCC#CCC#CCC#CCCCCC(=O)O 38789114 HNYHXNBZIXQWBA-UHFFFAOYSA-N 348.486 4.789 30 1 EJEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(CC1CC1)CC3 102186964 VNMIKDIJVQPZIQ-MZYLBHOOSA-N 337.507 4.720 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2c(C)nccc2nc1Cl 587903195 MNJSCTVWJSFBQG-UHFFFAOYSA-N 343.213 4.653 30 1 EJEF CCC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/C=C/c1nccs1 1772645885 UZTXHKXAFXHHLQ-WBDWBWATSA-N 327.453 4.553 30 1 EJEF O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1cccc([N+](=O)[O-])c1 40956157 ASUSHZWIMSLINR-MAEUFBSDSA-N 337.350 4.954 30 1 EJEF C=C1C=C2[C@@](C)([C@@H](C)[C@H](CCO)C[C@]23CCC[C@H]3CO)[C@H]2[C@@H]1C2(C)C 85545211 XLHMYNIKNOPXTJ-AEVHQVPISA-N 344.539 4.578 30 1 EJEF biogenic,in-vitro COC1=CC(=C2Nc3c(c4ccccc4c4ccccc34)N2)C=CC1=O 100535880 ULHMNEXRJMTCDS-UHFFFAOYSA-N 340.382 4.711 30 1 EJEF COc1ccc(C2=C(O)O/C(=C\c3cccc4ccccc34)C2=O)cc1 101033341 KERDBAFWJQVAJC-UYRXBGFRSA-N 344.366 4.715 30 1 EJEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1 103872967 CSOBNZYDVJDYDW-UAIYWNLHSA-N 345.464 4.898 30 1 EJEF N#Cc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1C(F)(F)F 587059747 UZPMCNPTAIOPKC-UHFFFAOYSA-N 349.743 4.892 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnccc1OCc1ccccc1 587910029 HUORCLDAVFGQSF-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c2cccnc12 587911803 RZYBFCSIQZJQMD-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/Cc1ncn2c1CCNC2=O 38422028 JCGFVGVWEGYXSQ-BXUGYJKXSA-N 341.499 4.648 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=C(O)C1=O 40784771 KFAYECQGXSDHKU-AVBTWRTFSA-N 344.451 4.581 30 1 EJEF biogenic C=CC(C)(C)[C@H](C#N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 103176568 UIEPJLDLXVVZNZ-ZWNOBZJWSA-N 325.239 4.523 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C=C(/C)C(=O)O 238751301 RCGJFGZCUCRYOJ-LEAFOCLBSA-N 334.456 4.661 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=CC(=O)C=C(OC)C1=O 2356703558 JPFUJFUGIFEVPN-LDQIIQMXSA-N 342.479 4.784 30 1 EJEF COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c2c1C=CC(C)(C)O2 84653579 PPXQLCQEAYMDNU-UXBLZVDNSA-N 338.378 4.915 30 1 EJEF CC1=CC(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N1 103093294 XVLNEGHXIWFPLI-MHWRWJLKSA-N 346.352 4.530 30 1 EJEF C=CCc1c(O)c(C(=O)/C=C/c2ccccc2)c(OC)c2ccoc12 141967353 KRLZLQNOPXJCGA-ZHACJKMWSA-N 334.371 4.772 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356731007 SOMOGWLYTLQJGT-CMKQGYTDSA-N 336.903 4.836 30 1 EJEF N#Cc1ccc2[nH]cc(C3=CC[C@H](NCCc4ccccc4)CC3)c2c1 29556845 SXOIMVLWRLQDBK-FQEVSTJZSA-N 341.458 4.808 30 1 EJEF CN(C)CCCc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1 64573021 KTXZACUXKQKBGW-NTEUORMPSA-N 327.855 4.730 30 1 EJEF COc1cccc2c1CCC(=O)/C2=C/c1ccc(C(F)(F)F)cc1 103068956 MPXLRICOWZCBQL-LFIBNONCSA-N 332.321 4.770 30 1 EJEF C#Cc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586992415 WFNTURHZLYWKLN-UHFFFAOYSA-N 347.373 4.800 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 587187755 KUGHJFOFCFKZSP-VIFPVBQESA-N 344.187 4.759 30 1 EJEF C[C@@H](S)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532507 NRPZMVYJLNDTKI-SPLOXXLWSA-N 338.472 4.744 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](O)C(COC(C)=O)=CCCC(C)=CC[C@H]12 2356801175 QLPDIAOYBZNCDB-DXBBTUNJSA-N 346.511 4.966 30 1 EJEF CCCCCCCCCCCCCCc1[nH]c(=O)[nH]c(=O)c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c1ccccc1)c1cc2c(ccc3ccccc32)oc1=O 27837126 KICFWGYQBRYVGX-ZRDIBKRKSA-N 326.351 4.842 30 1 EJEF Cc1cc(C(=O)c2cnc(Nc3cccc(C#N)c3)s2)c(C)s1 28340942 MHUIASDMDSHTDW-UHFFFAOYSA-N 339.445 4.668 30 1 EJEF C=C1C[C@@H](CCCCCCCCCc2cccc(O)c2O)OC1=O 29407246 SKCQGHHJJUEPFL-QGZVFWFLSA-N 332.440 4.633 30 1 EJEF in-vitro COc1ccc(-c2cncc(C#N)c2Nc2cccc(F)c2)cc1OC 40954638 RDARYXGEOGWBIH-UHFFFAOYSA-N 349.365 4.520 30 1 EJEF O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccc(Cl)cc1 103204545 IFYVWQLHJGPWCI-ZSOIEALJSA-N 349.242 4.885 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@@H]1CC/C(=C/CCc1ccoc1)C(=O)O 238750328 LZKJRCHZSNKGRM-YWXGMFSMSA-N 330.424 4.565 30 1 EJEF C[C@@H](C#N)Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502152 DXNBBXJQWAAOBD-QKKBWIMNSA-N 347.414 4.563 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc([N+](=O)[O-])c1C 587899706 FYSCFYOXGMNZGB-UHFFFAOYSA-N 336.174 4.618 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(C=O)o2)c1 587905466 WBBHYICRXHMZPU-UHFFFAOYSA-N 336.774 4.821 30 1 EJEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C/C=N/O)CC[C@H]12 1857538766 GVLIGTLAUZUYFV-SLOJLEOLSA-N 329.484 4.985 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@]2(O)C(=O)C=C3C=CC[C@H]3[C@H]2C=C1C 2356416792 GRTGLCHTLKJYRN-JBPLPALLSA-N 342.479 4.638 30 1 EJEF O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccccc1[N+](=O)[O-] 40973945 ZMGXJCANGAOWDT-UNZYHPAISA-N 337.350 4.954 30 1 EJEF CCCCCCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21 103277181 NBPXXSMPGWLJJM-CPNJWEJPSA-N 340.383 4.868 30 1 EJEF N#Cc1ccc2c(C(=O)Cc3cccc(C(F)(F)F)c3)coc2c1 587278579 RUQWIYHYJFJDKZ-UHFFFAOYSA-N 329.277 4.749 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=CCCC)[C@H]2C 2356609890 OKQAGXZCICAILY-UCKNYWNBSA-N 330.468 4.782 30 1 EJEF CC1=CCC[C@]2(CO2)[C@@H]2CC(C)(C)[C@H]2[C@@H](OC(=O)c2ccccc2)C1 2356647134 CCXQWNMYLBGSBL-MOXWOTFGSA-N 340.463 4.774 30 1 EJEF C=C1C[C@H](O)CC(C)(C)[C@]12CC[C@@](C)(Br)[C@@H](Cl)C2 14966201 CXJOFWKRIFZNNT-VIRABCJISA-N 335.713 4.655 30 1 EJEF biogenic C=C[C@@]1(C)CC[C@H]2[C@](O)(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(C)=O)C1 40380000 MRDSLKDJHBMGDV-WVYKEMLSSA-N 348.527 4.880 30 1 EJEF N#C[C@H](c1nc2ccccc2s1)[C@H](C#N)c1nc2ccccc2s1 169715838 UQVVYMQUDXKWKU-RYUDHWBXSA-N 346.440 4.821 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H]2CCCCO2)cc1 587908217 WJXVLONNDIQXMG-FQEVSTJZSA-N 342.822 4.654 30 1 EJEF CCCCCCCSc1nnc(-c2c(Cl)c(CC)nn2C)o1 103274057 YNFXQIIDBDMAMV-UHFFFAOYSA-N 342.896 4.748 30 1 EJEF CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169337500 OZMYLBKOOZBDCH-COZAASAUSA-N 334.463 4.881 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc1 169353510 PYNPQPGKSYHZSF-VAWYXSNFSA-N 326.399 4.931 30 1 EJEF N#Cc1ccc(-c2csc(-c3ccnc(OCC4CC4)c3)n2)cc1 587921598 JOLYRUZBFPIJCC-UHFFFAOYSA-N 333.416 4.533 30 1 EJEF C=C[C@@]1(CCC)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962631262 DKWJPRZSZBTWHL-JTHBVZDNSA-N 332.491 4.615 30 1 EJEF C=C1C[C@@]2(CC[C@@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@H]1CCC2=O 2356483531 NUOVUYJGGZJZBZ-DGQTTZFYSA-N 330.468 4.618 30 1 EJEF CCCCCCCCCCCCCCNC[C@@H](N)CCCCN 43335135 WVHHFNFSRWCZMU-FQEVSTJZSA-N 327.601 4.733 30 1 EJEF C=CCCC[C@@H](C)OC(=O)c1c(CCC=C)cc(OC)cc1OC 66104980 RWFAIDJOZLLVGS-OAHLLOKOSA-N 332.440 4.724 30 1 EJEF CN[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 153046739 HTVILJWNNLIWMP-IJDPAOOOSA-N 329.528 4.742 30 1 EJEF CCCCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)[C@@H](C#N)C(C)=N1 169724034 QMISUBCKEDZHDT-WMLDXEAASA-N 344.842 4.655 30 1 EJEF CC#CCCCCCCCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587956620 HGUKXUCOOFGFTD-UHFFFAOYSA-N 346.858 4.909 30 1 EJEF N#Cc1cc(C(=O)c2cccc(O)c2)n2c1ccc1c(Cl)cccc12 40430266 AFYVCFUDVALMGT-UHFFFAOYSA-N 346.773 4.554 30 1 EJEF C=C1CC[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)C1 169306301 BTALPKCJJIAODE-MZYLBHOOSA-N 337.507 4.720 30 1 EJEF C=CCC[C@]1(c2ccco2)CC(=O)c2ccc(O)c(CCC)c2O1 587478069 GFYAQQQSQIKPFT-HXUWFJFHSA-N 326.392 4.765 30 1 EJEF C[C@H](C#N)Oc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502157 DXNBBXJQWAAOBD-SZNDQCEHSA-N 347.414 4.563 30 1 EJEF CC(=O)C(=Cc1ccccc1)C(=O)O[C@H]1C[C@H](C)CC[C@H]1C(C)C 1857590188 FDAUAWCWYPKAFJ-BPAFIMBUSA-N 328.452 4.663 30 1 EJEF CCCCCC/C=C\CCCCCCCC(=O)N[C@@H](C)C(=O)OC 1857744692 YEVIPVCZEMQHOF-LPADLIQXSA-N 339.520 4.921 30 1 EJEF CC(=NO)[C@@H]1CCN(Cc2ccccc2)C[C@H]1[C@@H]1C=CC(Cl)=CC1 2356704758 IBXBSQBTSVLANL-HOJAQTOUSA-N 344.886 4.674 30 1 EJEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=NO)[C@@](C)(CC[C@@H]21)C3 254003181 SIEBAZVBQXPWFH-XNRDYXSJSA-N 347.499 4.793 30 3 EJEF Cc1ccsc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587529961 BXWCALRFGLIXTR-HXUWFJFHSA-N 337.444 4.710 30 1 EJEF COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)cc1OC 587630013 DCQGPZBQHJSWCY-UHFFFAOYSA-N 330.746 4.516 30 1 EJEF CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1F 28948357 MURSXSGDIUCBCY-VBKFSLOCSA-N 328.503 4.536 30 1 EJEF N#Cc1c(-c2ccc(Cl)c(Cl)c2)cc(-c2ccco2)nc1N 40878432 XMMUMHCWYXOCQE-UHFFFAOYSA-N 330.174 4.769 30 1 EJEF COc1ccc2cc([C@@H](C)c3nc4cccc(C#N)c4[nH]3)ccc2c1 587934656 MAEAFDZFKXCCQM-CYBMUJFWSA-N 327.387 4.748 30 1 EJEF Oc1[nH]c2ccccc2c1N=N/C(=N/c1ccccn1)c1ccccn1 617960032 NCMXQMBSDRSWII-PCIKRKQGSA-N 342.362 4.526 30 1 EJEF C=C[C@](C)(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)OC)=CCC[C@@H]21 2356443833 AKFSYMQHQPROTH-MCUYSKAESA-N 334.500 4.656 30 1 EJEF Cc1ccc(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)c(C)c1 27522368 KMJVQXUIJQLIPA-UHFFFAOYSA-N 332.403 4.579 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 85956450 AXCCTUATUTWPBD-CSGHFTSRSA-N 346.511 4.778 30 1 EJEF in-man C=C[C@@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC 238760775 BYEVUJCRIPNIBY-DSKDBUPWSA-N 332.484 4.554 30 1 EJEF N#Cc1cccc2nc([C@@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150758 SJNUTMJFAOSTPD-FQEVSTJZSA-N 342.377 4.775 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc2sc(S)nc12 587917437 IXMPVGCEUPVFHT-UHFFFAOYSA-N 349.839 4.786 30 1 EJEF C=C1CC[C@@H]2[C@H](c3c(O)cc(CCCCC)cc3OC2(C)C)[C@@H]1O 2356703515 HDNJNVPZXVJOMB-XFQXTVEOSA-N 330.468 4.707 30 1 EJEF CS/C=C\C(=O)O[C@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 33832057 HDHDUJDLKYTRAS-BCRFPWLQSA-N 336.497 4.527 30 1 EJEF biogenic,in-vitro C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587190928 LICBHVCQNZRYLU-SNVBAGLBSA-N 331.297 4.593 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1F 587914550 JAIPVYQPYMSHBU-UHFFFAOYSA-N 344.691 4.786 30 1 EJEF O=C1CCN(Cc2ccccc2)C=C1c1ccc(C(F)(F)F)cc1 61948216 UOXOEVLQLOQENF-UHFFFAOYSA-N 331.337 4.521 30 3 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N\N=C\c3cccc(Cl)c3)c2c1 45167876 IJVBMGXFSWUPMU-AUEPDCJTSA-N 349.743 4.775 30 1 EJEF C[C@]1([C@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504725 KYCRCFWRIFSJCC-DENIHFKCSA-N 331.415 4.597 30 1 EJEF COc1ccoc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189641 LRIUVRYVSXLGAV-PZJWPPBQSA-N 344.414 4.501 30 1 EJEF CCCCCCCCC[C@H](O)C(=O)OCCCC(=O)CCCC 2356680088 TXHILKJMFPGERM-SFHVURJKSA-N 328.493 4.571 30 1 EJEF COc1ccc(C(=O)N2c3ccccc3Oc3ccc(C#N)cc32)cc1 72139709 GDIZXAGACMEOAE-UHFFFAOYSA-N 342.354 4.651 30 1 EJEF CO[C@H](c1cc(C)no1)c1ccccc1/C=N/N=C(\C)c1ccccc1 103180740 UNTXOTQGYZOLPB-BUUTUUMTSA-N 347.418 4.562 30 1 EJEF C[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73297773 FZNZGMFIQUERAL-GFCCVEGCSA-N 336.345 4.522 30 1 EJEF CCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1 1772574898 DKOYDPFGZXJKLD-UHFFFAOYSA-O 333.540 4.520 30 1 EJEF CCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C\C(=O)[C@@H]1C 169291160 QUPBUBNBAHIKBJ-QCJVBFIMSA-N 333.516 4.921 30 1 EJEF C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2OC(C)=O 238765634 FPZREOJWFRYKQC-YBLLCTOHSA-N 346.511 4.798 30 1 EJEF C#CCC1(c2nc3cc(F)cc(Br)c3[nH]2)CCCCC1 586877557 DJDDQGAXYOVIIH-UHFFFAOYSA-N 335.220 4.690 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1 587188453 RGVAMTOTJBKNQU-SNVBAGLBSA-N 326.197 4.619 30 1 EJEF C=C[C@@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813931 QRQAJRWBUBZCFD-QLJPJBMISA-N 326.253 4.550 30 1 EJEF C=CCCCCCCCCC(=O)Nc1ccc(N2CCOCC2)cc1 28565551 VVCVQUPLYXSISW-UHFFFAOYSA-N 344.499 4.769 30 1 EJEF O=C1c2ccccc2-c2cc(C#Cc3ccccc3)nc3ccc(O)c1c23 586992370 VXSHNGOFBZJSKX-UHFFFAOYSA-N 347.373 4.552 30 1 EJEF CCCCCCCCC[C@@H]1C[C@@H](O)[C@H]2CN1O[C@@H]2c1ccccc1 2356873337 ZEKACHFYLSYPOC-XRXFAXGQSA-N 331.500 4.865 30 1 EJEF CCCCCCCc1ccc(C(=O)Nc2ccc(O)c(O)c2)cc1 43815386 VOYIIKKVWWJNSH-UHFFFAOYSA-N 327.424 4.863 30 1 EJEF CCCCCCCCCCCCCCC[C@H](O)[C@H](CO)N(C)C 102192859 BYBHBTCYJMUUDZ-PMACEKPBSA-N 329.569 4.751 30 1 EJEF Cc1cc(C)cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587506956 PEIVMDZOPUCDFI-QHCPKHFHSA-N 345.442 4.957 30 1 EJEF CCCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cn1 587908262 OXIXXTFZNRJCPB-UHFFFAOYSA-N 329.827 4.712 30 1 EJEF C=CCCC=C(C)C[C@H](C)C=CC=CC[C@@H]1C[C@H](O)[C@H](C)[C@@](C)(O)O1 2356555505 XQXASYPXMXVQCZ-TWGBQZSLSA-N 348.527 4.922 30 1 EJEF CCCCCCCCOC(=O)[C@H]1CN(CC)CC=C1c1ccccc1 34802089 IVUOMTRDHAJWCR-NRFANRHFSA-N 343.511 4.925 30 1 EJEF O/N=C(/NC1CCCCC1)c1cccnc1Oc1ccc(Cl)cc1 72103670 UCNFDBCQKONUGH-UHFFFAOYSA-N 345.830 4.585 30 1 EJEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(O)=CC(=O)C1=O 103625299 RKAJWTPHOPTAHP-SNLNFDIBSA-N 344.451 4.581 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2cnc(Cl)cc12 587911169 LVJVJLYQHZXJJA-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]21C 2356444859 LLXZEWYAZZZDDC-YHINDDMVSA-N 346.511 4.822 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@H](O)c2ccoc2)[C@@]1(C)CCC(=O)O 2356751250 XDQQBHHMLJBEPY-JPLJXNOCSA-N 332.440 4.733 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2/C(=C/C)C(=O)C[C@@H]12 257506108 ORVROQPLYIDWBD-UEDIJMIFSA-N 330.468 4.638 30 1 EJEF endogenous,in-man O=C(/C=C/c1ccccc1Cl)c1coc2cc([N+](=O)[O-])ccc12 587280470 XZLQPQBUYREWQF-VMPITWQZSA-N 327.723 4.891 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccncc2)ccc1OC 587899961 IARUBXZNDDBYRI-UHFFFAOYSA-N 349.817 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)CC2CC2)cc1 587905866 LFFONYNNLBTNRO-LJQANCHMSA-N 326.823 4.582 30 1 EJEF C#CCN[C@@H]1CCc2c(SCc3ccc(Cl)cc3)cccc21 1857554765 UQPXWVLDBXSRJX-GOSISDBHSA-N 327.880 4.842 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC(C)=CCO 2356564337 LPLVHEIZIMARCP-YXYSEUPNSA-N 334.500 4.657 30 1 EJEF Clc1ccc([C@H](ON=C2C[C@@H]3CC[C@@H](C2)N3)c2ccccc2)cc1 102049726 XSARJROKKWDIKL-CMKODMSKSA-N 340.854 4.716 30 1 EJEF C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930169 WGIMTKVWTJMLDA-ODGMAUQTSA-N 329.484 4.985 30 1 EJEF COc1ccc([C@@H](/N=C2\CC[C@H](C(C)(C)C)CCN2)C2CC2)cc1 169326596 KZQXJQZBTAFPCW-PXNSSMCTSA-N 328.500 4.981 30 1 EJEF N#Cc1cc2nc([C@@H](Cc3ccccc3)c3ccccc3)[nH]c2cc1C#N 587956323 WZSLHMUMERVTKH-FQEVSTJZSA-N 348.409 4.681 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C[C@@H](O)C[C@@]3(C)C(=O)O)[C@]2(C)CC1 2356361209 WYUULJLHEUELLA-MNXAEDQJSA-N 332.484 4.567 30 1 EJEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356497559 ROVGZAWFACYCSP-QRQLOZEOSA-N 328.452 4.558 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cc[nH]n1 13765679 COZCGUYKODBSPO-SPAGYVKCSA-N 336.479 4.935 30 1 EJEF CN(CCC#N)[C@H](/C(O)=N/C1CCCCC1)c1ccc(Cl)cc1 34861445 LIOFLYYREOTUCD-KRWDZBQOSA-N 333.863 4.516 30 1 EJEF CCCCCCCCCCCCCCCC(=O)NCC(=O)OC 36079956 NRBKZOKUPJQKRF-UHFFFAOYSA-N 327.509 4.757 30 1 EJEF biogenic O=C1/C(=C\N=N\c2ccccc2)Nc2ccc(Br)cc21 49116556 RJQCKAPKYOMHPF-DJGRXSLVSA-N 328.169 4.683 30 1 EJEF COc1ccc(/C=N\N=c2\cc(C)[nH]c3ccccc23)c2ccccc12 64585751 MUEYRTUESVDUQJ-UCQKPKSFSA-N 341.414 4.573 30 1 EJEF C[C@]1([C@@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504732 KYCRCFWRIFSJCC-SIKLNZKXSA-N 331.415 4.597 30 1 EJEF CC1=CC(=O)[C@H]([C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)C(C)(C)C1 963102352 JVVFUSFVAISWHK-XJABCFGWSA-N 341.470 4.623 30 1 EJEF C=CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C(O)=C12 1857567893 BWGGUQNJIMTEGI-FCAWPTKZSA-N 342.479 4.775 30 1 EJEF C=C(C)COc1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1 963099276 HBBOUTDDFOSMCU-KNQAVFIVSA-N 337.438 4.891 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C=C1C(C)(C)CCC[C@]12C 14774040 HZYJQLGMKDQTNI-OAQYLSRUSA-N 344.451 4.820 30 1 EJEF biogenic Cc1ccc2ccc(-c3cc(C#N)cc(OC(F)(F)F)c3)cc2n1 28823077 SYLGTTMGEZBVJK-UHFFFAOYSA-N 328.293 4.981 30 1 EJEF CCCCCCCc1cn(C[C@@H]2Cc3c(ccc4ccccc34)O2)nn1 49709479 IIUZUJKWXKTALE-IBGZPJMESA-N 349.478 4.948 30 1 EJEF C=CCc1cccc2[nH]c(-c3cc4c(C=O)ccc(OC)c4o3)nc12 586904189 SHRFNUPZNHIXAB-UHFFFAOYSA-N 332.359 4.526 30 1 EJEF C=CCc1cccc2nc(C/C=C/c3ccc(OC)cc3OC)[nH]c12 587930216 QZWPVQNFUPIZTK-SOFGYWHQSA-N 334.419 4.565 30 1 EJEF C(#Cc1ccc2cc[nH]c2c1)CCN1CCC(Cc2ccccc2)CC1 13813156 BMYDNQTXJRAKSD-UHFFFAOYSA-N 342.486 4.864 30 1 EJEF N#Cc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1F 587142809 FFQOPOZPFUYCMJ-UHFFFAOYSA-N 344.349 4.615 30 1 EJEF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587170114 IVFURIGGQZRHJC-VIFPVBQESA-N 346.818 4.518 30 1 EJEF C=CC[C@H](C)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810924 DSZXUVOJNNOHIJ-XMZIXOGTSA-N 326.253 4.550 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@@H](C)C=CC=C(C)C 2356610026 SMMDHWDLQAVOMO-SQWLQELKSA-N 328.452 4.560 30 1 EJEF COc1ccc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc1 40954923 XAKSNOJIQFEPDG-PWDIZTEBSA-N 349.386 4.823 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@@H](C)CC[C@@H]2[C@@H](C)CCC=C(C)C 60093709 YDSMAAMREUSOON-OFQRWUPVSA-N 330.468 4.784 30 1 EJEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)Nc3ccccc3)cn2)c1 72182849 JPGRULZJYXMMJZ-UHFFFAOYSA-N 333.391 4.739 30 1 EJEF CCOc1ccc(Oc2cc(/C(=N/O)Nc3ccccc3)ccn2)cc1 72183651 RKUNSDYXVHGCEN-UHFFFAOYSA-N 349.390 4.521 30 1 EJEF C=CC(C)(C)[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 103176569 UIEPJLDLXVVZNZ-GWCFXTLKSA-N 325.239 4.523 30 1 EJEF CCC(C)(C)c1ccc(OCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587564952 RFHBDFQVFRKHGS-UHFFFAOYSA-N 344.418 4.573 30 1 EJEF CCCCNc1ccc(N)cc1C#Cc1cc(Cl)ccc1OC 587901689 NKKYEUSEPSLSJP-UHFFFAOYSA-N 328.843 4.543 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)C2CCC2)cc1 587905679 DONYZVQIOLMQMC-HXUWFJFHSA-N 326.823 4.582 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2ncc(Cl)cc12 587911543 VIEBSJWGDURUSP-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc2c(/C=C/C(=O)c3cc(C)nc4ccccc34)c[nH]c2c1 1857550859 ZBROOGJAPFSHSQ-JXMROGBWSA-N 342.398 4.929 30 1 EJEF O=C(C=Cc1ccccc1)c1cc(O)cc2c1C[C@H](c1ccccc1)O2 2356535468 AMKOJZYLWZDFIY-JOCHJYFZSA-N 342.394 4.965 30 1 EJEF COC(C)(C)C1=C[C@@H]2O[C@]2(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)CC1 2356795594 MHCZPWKKJRTQEQ-MMKMLUHNSA-N 334.500 4.953 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCC1=COC(=O)C1 238771688 OTSNCWBYOUEZAN-SQBLYHGDSA-N 346.467 4.549 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)c2ccccc2)c1 587904736 VRKBHGXYDCENPE-UHFFFAOYSA-N 346.813 4.979 30 1 EJEF N#Cc1ccccc1[C@@]1(C2CC2)NCCc2c(Cl)cc(Cl)cc21 963118646 GOWQCJPFOQGETN-LJQANCHMSA-N 343.257 4.664 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=NO)[C@@]4(C)CC[C@@H]32)C1 2356563674 MAIMKJVHBJVMBS-HGDYXINXSA-N 347.499 4.791 30 1 EJEF O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccccc3)c21 1635407 DNRIEXQBNHKTMC-UHFFFAOYSA-N 337.378 4.778 30 1 EJEF C=CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1 13864240 CATCPEKSVNZNNV-UHFFFAOYSA-N 336.387 4.901 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccsc2)/C1=C(\O)OCC(C)C 19928489 KXDTXQRPYIWMOM-PJCCXHTNSA-N 345.464 4.756 30 1 EJEF CCCCCCCOc1ccc(CC[C@](N)(CO)CCCC)cc1 42765038 GQQUFQOBTKWDTJ-NRFANRHFSA-N 335.532 4.848 30 1 EJEF CC#CCCCCCCCc1nc2cc3c(cc2[nH]1)OCCCO3 587956956 NLIRGZHMOHPQIT-UHFFFAOYSA-N 326.440 4.631 30 1 EJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)C(=O)OC 2356536772 BVQWLNLTCUTXBO-GZSKETOLSA-N 334.500 4.656 30 1 EJEF C(#Cc1ccc2[nH]ccc2c1)CN1CCC(=Cc2ccccc2)CC1 58583788 NXBSVKLVCZSPDM-UHFFFAOYSA-N 326.443 4.699 30 1 EJEF C=CCC[C@@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21 963339724 BAYCQHQDJZQGAQ-IBGZPJMESA-N 347.380 4.767 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CC=CCC 2356498470 APHAGECWNARXBM-NXMWLWCLSA-N 332.484 4.728 30 1 EJEF CCCCCCCCCCCCC/C=C(/C(=O)OC)[C@@H](O)C(C)=O 43544005 GRBBECUHXQCEBW-YMIFCHIISA-N 340.504 4.737 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2cc(C)c(Cl)cc2[nH]1 587228495 QSJWOMYMKCQXSA-UHFFFAOYSA-N 349.906 4.934 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C=C2C(=O)CC[C@@H](C)[C@@]21C 2356782683 KBAIBFVLVFLAEU-YHBQJITHSA-N 328.408 4.541 30 1 EJEF C/C(=N\Nc1nc(-c2cccc(Cl)c2)cs1)c1ccccn1 1857759105 XOMCWQBBMCVQCZ-RGVLZGJSSA-N 328.828 4.695 30 1 EJEF CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)CCC1=NN1CCCCCC1 2356606868 HFPCWVLFBGBTIG-UWJYYQICSA-N 332.532 4.906 30 1 EJEF CCCCCCCCC(=O)CC/C=C/C=C\[C@@H](O)CCCC(=O)O 32788484 RRTYEHFGQWNQKK-KIQAWMAPSA-N 338.488 4.815 30 1 EJEF endogenous,in-man CCN(CC)CCCCN/C(C)=N\c1ccnc2cc(Cl)ccc12 299867386 XWEJPMRMMTYUEA-UHFFFAOYSA-N 346.906 4.650 30 1 EJEF N#Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C(F)(F)F 587160847 HJDMGSKTINZYRQ-STQMWFEESA-N 345.299 4.864 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(F)(F)F)cc2[nH]1 587190927 LICBHVCQNZRYLU-JTQLQIEISA-N 331.297 4.593 30 1 EJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]12)C3(C)C 2356765213 BMPKIAPYMZISRD-NJCLPOECSA-N 346.511 4.798 30 1 EJEF CC[C@@H](C)/N=C(\Nc1nccs1)Nc1cc(C)nc2ccccc12 1842133 MBHYXGIPAYUKIJ-GFCCVEGCSA-N 339.468 4.678 30 1 EJEF C=C1CCCC(C)(C)[C@H]1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O 71295626 QIXSHDMCYJRFNH-SFHVURJKSA-N 338.447 4.911 30 1 EJEF C=C1CC[C@@H](C)[C@](C)(C[C@@H](O)c2ccoc2)C/C=C\C=C/1C(=O)OC 238765434 XSUZPKRESIOZHL-HNUMKBIOSA-N 344.451 4.741 30 1 EJEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(C(C)(C)C)cc1)O2 587386948 MWXBIFZBPSIXSO-QFIPXVFZSA-N 348.446 4.649 30 1 EJEF CCC(CC)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623089 YPFQYHBGRPNKGR-UHFFFAOYSA-N 331.217 4.582 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(C1CC1)nn2C 587909579 ZJVIDZOXEVITFK-UHFFFAOYSA-N 336.822 4.513 30 1 EJEF COc1ccccc1-c1csc(N/N=C/c2ccc(F)c(F)c2)n1 1857599734 CEWAJXHLDDWARA-AWQFTUOYSA-N 345.374 4.543 30 1 EJEF CC(C)(C)C1CSC(c2ccc(C#CCCCO)cc2)SC1 26579856 SQPWTARSPNZNEI-UHFFFAOYSA-N 334.550 4.952 30 1 EJEF C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OCC)[C@@H]2CC[C@H]1C3 473132390 RIJPMZOJOOGDFC-PEVTXAFISA-N 344.495 4.864 30 1 EJEF Cc1c(Br)ccc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587187514 IJQPYODWHLANMT-SNVBAGLBSA-N 340.224 4.928 30 1 EJEF O=C(/C=C/C=C/c1ccccc1)c1cc(Br)ccc1O 653784937 ZJZUUACKSKQMHM-KBXRYBNXSA-N 329.193 4.607 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356359241 GQOGLVAIPPVDFM-YVZLVKDNSA-N 330.512 4.617 30 1 EJEF N#CC1(c2ccccc2)CCN(Cc2cccc3ccccc23)CC1 13553181 FSQZRCNWVFPNFA-UHFFFAOYSA-N 326.443 4.897 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cscc1Br 587920948 PYPYTJBEXDLDOA-UHFFFAOYSA-N 327.630 4.572 30 1 EJEF CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1857622479 YGMDGLJSAVHRSV-OIBOXGEZSA-N 344.495 4.696 30 1 EJEF Cc1ccc(Cl)c(Nc2ccccc2C(=O)N(C)O)c1Cl 595869 QQZJBHRGHVYQES-UHFFFAOYSA-N 325.195 4.507 30 1 EJEF CCCCCCCO[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2 43273710 FLQBGDIWLWXWCJ-GUFLSNTASA-N 338.488 4.721 30 1 EJEF CC(C)=C(O)/C=C\c1c(C)ccc2c1C(=O)C(O)=C(C(C)C)C2=O 238760760 ZGQREKMHTJODQS-HJWRWDBZSA-N 326.392 4.707 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c1 587087665 NBEJDNMQMOGKDK-UHFFFAOYSA-N 327.174 4.890 30 1 EJEF CCCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)c(F)cc21 587917153 ATHXIEZVLBEREX-UHFFFAOYSA-N 342.801 4.647 30 1 EJEF CCCCCC[C@@H](CCCC(=O)Nc1ccccc1)CCC(=O)NO 1857766054 UXLCJJCZCBKZAI-KRWDZBQOSA-N 348.487 4.668 30 1 EJEF C/C1=C/CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C/C(C)=C/CC1)OC(=O)C21CC1 5831653 DNGHVFVRPAPXHO-DEEDPCKSSA-N 330.468 4.713 30 1 EJEF COc1ccc(C(=O)/C(=C/C2CCCCC2)C[C@@H](C)OC(C)=O)cc1 299862711 NQNSISSSCBXDDG-WBFOAEISSA-N 344.451 4.726 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1C1=C(Cl)[C@@H](C=O)CCC1 963257077 GUABBRMLAYIILB-AKCHCHLHSA-N 331.887 4.876 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@]1(C)CO1 34223574 RUTUFQZITDCWGJ-BORIEPGUSA-N 330.512 4.715 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N\N=C\c3ccccc3Cl)c2c1 45187951 BAKXHZFIXIOHCZ-AUEPDCJTSA-N 349.743 4.775 30 1 EJEF N#Cc1ccccc1/C=C/C(=O)c1ccc(NC2CCCCC2)nc1 49045359 UEPCGDQHOZCANJ-ZRDIBKRKSA-N 331.419 4.594 30 1 EJEF C[C@@H]1/C(=N\C(=O)Nc2cccc(Cl)c2)N(C)C[C@H]1c1ccccc1 169315586 FTYUYMNRKUCRBB-WSLKBLQLSA-N 341.842 4.636 30 1 EJEF CC1=C(Cc2cc(O)ccc2O)[C@]2(C)CCCC(C)(C)[C@H]2CC1=O 238773109 KKXACEKAAPMYSG-CTNGQTDRSA-N 328.452 4.762 30 1 EJEF CC1=CC(=O)[C@H]([C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)C(C)(C)C1 963102344 JVVFUSFVAISWHK-AGHHOFFYSA-N 341.470 4.623 30 1 EJEF CCCCCCCCC[C@@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963469921 LVEVFKUFOOCDBR-LAUBAEHRSA-N 347.499 4.655 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)CC#N)cc2c1 587906959 APCPLDNFWZAOQU-UHFFFAOYSA-N 349.773 4.591 30 1 EJEF C=C[C@@H](/C=C/c1ccc(OC)c(OC)c1OC)c1cccc(F)c1 28567652 TXTWZZQHYJDZBZ-HBWSCVEGSA-N 328.383 4.835 30 1 EJEF COC(C)(C)/C1=C/[C@H]2O[C@]2(C)CC/C=C(\C)CC[C@H]2O[C@]2(C)CC1 40392171 MHCZPWKKJRTQEQ-MNDZULKHSA-N 334.500 4.953 30 1 EJEF CC1(C)C(=O)C=C[C@]23C[C@]24CC[C@]2(C)C(=O)CC[C@@]2(C)[C@H]4CC[C@@H]13 255219977 IPQPOTJMSXPTKA-LXWCWMBHSA-N 326.480 4.724 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([S@](=O)CC(C)C)cc1 587919633 RMQUVYPGCKPDDT-HSZRJFAPSA-N 346.879 4.512 30 1 EJEF COc1ccc([C@@H](c2ccccc2)c2nc3ccc(C#N)cc3[nH]2)cc1 587934676 DSJWHKXZOCMRQC-OAQYLSRUSA-N 339.398 4.623 30 1 EJEF COC1=CC(=O)C=C(C=C2[C@H](C)CC[C@@H]3C(C)(C)CCC[C@]23C)C1=O 2356523699 BKTCSIDMJZGVQO-JSVDNDDVSA-N 342.479 4.784 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N/N=C\C=C/c3ccccc3)c2c1 64573989 JEZBCKONZCOIBV-NQCPVULXSA-N 341.336 4.787 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cccc(Br)c3[nH]2)c1 587187012 CEMLIRIJSGBZHS-JTQLQIEISA-N 326.197 4.619 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 39177257 RBLSXVITVQCZSU-SQFBREILSA-N 336.516 4.737 30 1 EJEF CCCCCCCCCCSc1ncnc2c1ncn2CC#N 95603655 RPBCFBJGZKEQLK-UHFFFAOYSA-N 331.489 4.583 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CCC(=O)C(C)C)s1 587921050 SVUQJVPTPDRTCY-UHFFFAOYSA-N 346.879 4.968 30 1 EJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3ccc(C#N)cc32)N1 962946889 MDFGEKZYVKKJQV-SBUREZEXSA-N 341.458 4.544 30 1 EJEF COc1cc(C(=O)/C=C/c2ccc(O)cc2)ccc1OCC=C(C)C 1857589189 BYDNVTVRKHRSOR-UXBLZVDNSA-N 338.403 4.642 30 1 EJEF CCCCCCCCCCCCC[P@@](=O)(NCC(N)=O)OCC 73293757 HNGKYNJXWDJGCX-QHCPKHFHSA-N 348.468 4.602 30 1 EJEF C=C(CC)c1ccc2c(c1)sc(=O)n2CCCCN1CCCCC1 96142562 AAPJKALEVBWAPO-UHFFFAOYSA-N 344.524 4.752 30 1 EJEF O=C1/C(=C(O)/C=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1 101124710 ANRKHLSALNIQSZ-LAJWUWDBSA-N 348.398 4.760 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 238754586 YUIVXEVWYIALMF-NBHFSSKISA-N 348.483 4.749 30 1 EJEF CSC1=C2CC[C@H]3[C@@H](CC[C@@]4(C)C(=O)CC[C@H]34)[C@]2(C)CCC1=O 253680343 BZYIICZUVPPSEB-MKDTXXCGSA-N 332.509 4.778 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(Oc4ccccc4)nc3)coc2c1 587278540 PYJVMKICJGLCBX-UHFFFAOYSA-N 340.338 4.723 30 1 EJEF O=CCCc1c(Cc2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12 587630834 QTRGWOYJQLZYAP-UHFFFAOYSA-N 333.765 4.822 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CC(=O)C[C@@]21C 2356489850 MMAZRTXHPZQWSS-JYRKZWEQSA-N 330.468 4.640 30 1 EJEF C=C1[C@@H](C)CC[C@]2(C)c3c(O)c(OC)c(C(C)C)c(O)c3C(=O)C[C@H]12 13301363 UOKBTQZITZUUOD-SMSPXONGSA-N 344.451 4.676 30 1 EJEF N#Cc1c(C#N)c2sc3ccccc3n2c1Sc1ccccc1N 26735700 MMSIDJJGMOSHBI-UHFFFAOYSA-N 346.440 4.631 30 1 EJEF O=C1/C(=C\c2cccnc2)[C@H](c2ccc(Cl)cc2)Cn2cccc21 34093939 UQXVMFWGYFYXDC-PNDHZVEESA-N 334.806 4.600 30 1 EJEF in-vivo C/C=C1\C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 153434185 GOMRCYPDGYPDER-MEFFOUKXSA-N 327.512 4.663 30 1 EJEF Cc1cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1 587509601 ZWVBMZOGKNZDGE-NRFANRHFSA-N 335.403 4.550 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)cc1C(F)(F)F 587913798 IKYIRVWPXFSEQF-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1C(F)(F)F 587913983 RHELZURWIWFFBB-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF CC1(C)OC(=O)Nc2cccc(Oc3cc(Cl)cc(C#N)c3)c21 1857551253 SDQJBFCZZXWMLO-UHFFFAOYSA-N 328.755 4.801 30 1 EJEF CCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2ccnc2)ccc1C 1857596857 DFKBUCMYSLFBPF-UHFFFAOYSA-N 336.826 4.864 30 1 EJEF C[C@@H]1c2c(-c3ccc(O)cc3)c(-c3ccccc3C#N)nn2CC1(C)C 1857649148 UFJPMGDCRVLIOC-CQSZACIVSA-N 343.430 4.938 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@@H](O)c2ccoc2)[C@]1(C)CCC(=O)O 2356751251 XDQQBHHMLJBEPY-PNYFIKQUSA-N 332.440 4.733 30 1 EJEF CCCCCc1cc(O)c2c(c1)SC(C)(C)C/C2=N\C[C@H](C)O 26724651 FANFUNQGTBJCLK-YJJAPZNASA-N 335.513 4.569 30 1 EJEF CCCc1c(O)ccc2c1O[C@@H](c1cc(C#N)ccc1Cl)CC2=O 587461241 RJIVKEYABVFXEE-GOSISDBHSA-N 341.794 4.576 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C=O)c(Cl)c1 587903816 QBWBVCFEJHFKEL-UHFFFAOYSA-N 339.605 4.868 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=CC=Cc3ccccc3)c2c1 1857588301 JEZBCKONZCOIBV-UHFFFAOYSA-N 341.336 4.787 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](CC(=O)O)C(=O)O 2356688212 RSEYVPTZBUIQHY-ZFCANOHDSA-N 336.472 4.741 30 1 EJEF COC1=CC(=O)C=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O 44386738 XTCHHUSMSVQHIH-ZOIWCPRRSA-N 342.479 4.784 30 1 EJEF COc1ccc(/C=C/C(=O)c2cccc3ccccc23)c(OC)c1OC 103214570 HTGCBDIBMMEKDS-ACCUITESSA-N 348.398 4.762 30 1 EJEF COc1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1 1772633007 ZMKBDYKDEDOHOH-UHFFFAOYSA-N 338.021 4.855 30 1 EJEF Cc1ccccc1N=C(c1ccccc1)C1C(=O)c2ccccc2C1=O 253952328 ZCLPAQYHDXAQFS-UHFFFAOYSA-N 339.394 4.811 30 3 EJEF C=C1C=CO[C@H]1OC(=O)/C=C(\C)CC/C=C(\C)CC(=O)CC(C)C 14694621 IDGKIEFBABVJOG-QQEJEERHSA-N 332.440 4.634 30 1 EJEF C=C1CCC2=C3[C@@H](C[C@@H](OC(C)=O)[C@H]2C)[C@H](C)C(=O)[C@H](C=C(C)C)[C@@H]13 38822310 GPKYQTWWGVHMSD-XYTVEFIISA-N 342.479 4.638 30 1 EJEF O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1 40976796 OZRBTQLMUFWISK-UNZYHPAISA-N 337.350 4.954 30 1 EJEF N#Cc1cc(O)cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)c1 587192343 ZAUQKBBSBWFIBX-UHFFFAOYSA-N 343.411 4.958 30 1 EJEF CCSc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(=O)O)c1 587919140 GZNYHFNTKCXRSA-UHFFFAOYSA-N 346.835 4.559 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1csc(O)n1 587920644 KQGFSPFIHNWANT-UHFFFAOYSA-N 341.819 4.578 30 1 EJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@@H]2[C@H]1C2(C)C 2356525669 XLHMYNIKNOPXTJ-CRDHFAFISA-N 344.539 4.578 30 1 EJEF Cc1ccc(/C=C2/C(=O)/C(=C/c3ccc(C)cc3)[C@H]3CC[C@@H]2N3C)cc1 20115684 VLYUIVIDNVEYLV-CVCYWGCFSA-N 343.470 4.816 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccs2)/C1=C(\O)OCC(C)C 103873613 RVRNNEPUBZPLQI-BDBAMQCISA-N 345.464 4.756 30 1 EJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)cc1 104071103 TUCMMPRWDOUJAY-UQNFDQQLSA-N 339.435 4.620 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2[C@]1(C)CO1 253647209 RUTUFQZITDCWGJ-MWRXJBPCSA-N 330.512 4.715 30 1 EJEF Cc1cc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)c(C(F)(F)F)o1 587645779 CXLIAGZPDTZRMF-UHFFFAOYSA-N 335.241 4.535 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cnc(Cl)cc1Cl 587898354 JKGIFWJRCKEMCM-UHFFFAOYSA-N 326.610 4.645 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c2nc(C)ccc12 587911367 QQRQLLCBWOUOAS-UHFFFAOYSA-N 337.806 4.614 30 1 EJEF COc1ccc(/C(=N\c2ccc(C(=O)O)cc2)c2ccccc2)cc1 1772604711 UVMKYWHLHFWYBL-XDOYNYLZSA-N 331.371 4.563 30 1 EJEF N#Cc1cc(Br)ccc1N=C1CCCN1C1CCCCC1 2356313819 CXPDWFJVNHMEIS-UHFFFAOYSA-N 346.272 4.779 30 1 EJEF C=C1O[C@](C)([C@@H](O)CCC(C)=CCO)CCC[C@H]1CCC=C(C)C 2356536484 LDVNHJUFJRUVRW-HKBOAZHASA-N 336.516 4.902 30 1 EJEF Nc1ccc(-c2nc3ccccc3s2)cc1C#Cc1ccccc1 1663065 AGZYNVXYSMQGFD-UHFFFAOYSA-N 326.424 4.945 30 1 EJEF Cc1ccc(N/N=C2\C3=C(CCC(C)(C)O3)C(=O)c3ccccc32)cc1 6522437 GHHZDMZJZLXRNE-CLCOLTQESA-N 346.430 4.851 30 1 EJEF C#CCOc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(O)c1 299867829 QNXWJIRTBCCXLC-XBXARRHUSA-N 347.197 4.607 30 1 EJEF Cc1cc(Cl)ccc1-n1cccc1-c1nc2c(C#N)cccc2[nH]1 587066395 MLMYWOIHEOQVLR-UHFFFAOYSA-N 332.794 4.854 30 1 EJEF C=C1CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)Cl)[C@H](O)[C@@H]2C(C)=CC[C@@H]12 2356454550 PEOMURHAYCFSHU-UCWSCHQOSA-N 340.935 4.691 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)[C@H](C=O)[C@@H]1C(C)(C)CCC[C@@]21C 2356472763 IHSCVTPHQHBWMZ-DKIOLRDMSA-N 346.467 4.610 30 1 EJEF C=C1[C@H]2CC(=O)C(=CC)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356565889 ORVROQPLYIDWBD-ZJSJBZJDSA-N 330.468 4.638 30 1 EJEF CCCCCCCCCN1CCN2CCc3ccc(F)cc3[C@@H]2C1 49766323 QKPNJDPCFKMCQM-NRFANRHFSA-N 332.507 4.791 30 1 EJEF CCCCCCCCCNC1=C(C)C(=O)c2cccc(OC)c2C1=O 103222850 KBZQOHAPXLVIFZ-UHFFFAOYSA-N 343.467 4.688 30 1 EJEF COc1cc(/C=C2\CC/C(=C\c3cc4ccccc4[nH]3)C2=O)ccc1O 653773228 DWFNNMLOIISEKX-QKXOVSGLSA-N 345.398 4.712 30 1 EJEF CC[C@@H]1Cc2c([nH]c3ccccc23)C2(CCC(C#N)(C3CC3)CC2)N1 962952675 VMHYEFVWRBRSGT-NYYVNYEXSA-N 333.479 4.781 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857538322 MNKHZNNYOXGHTI-WOILXXEHSA-N 329.484 4.697 30 1 EJEF CC(C)[C@@H]1/C(=N/O)C[C@@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 5850824 OBTBUXZQFKXPLD-OGQKOGGUSA-N 337.423 4.959 30 1 EJEF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 13835179 HDJJLEIDMKOAQL-IIPZINQHSA-N 330.512 4.979 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@H]3[C@H]21 100054458 VSQGBNUBIDZRPJ-VJARNRFFSA-N 330.468 4.947 30 1 EJEF world C=CCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@H]1C2=O 299809917 VAFAGZWDOTXSIX-VNQPRFMTSA-N 344.476 4.614 30 1 EJEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587502263 DDUISZFDZXUSKC-JOCHJYFZSA-N 349.405 4.787 30 1 EJEF Cc1ccc([C@]2([C@@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587505396 KPICRHZVCPNNGT-UNMCSNQZSA-N 349.405 4.596 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(C)s2)c1 587921049 SUNYENXZCTZFQZ-UHFFFAOYSA-N 340.835 4.575 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(Cl)cc3)c2n1 40424774 WLWMMWJMSQVQQQ-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF N#Cc1c(-c2ccc(Cl)cc2Cl)[nH]c2c(C(=O)O)cccc12 587638052 IOIIYBWFZUXUKT-UHFFFAOYSA-N 331.158 4.712 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(C#N)cc1Cl 587900204 JCXBFUARFAFKSI-UHFFFAOYSA-N 336.605 4.927 30 1 EJEF C[C@@H]1C[C@@]2(CS1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963192020 PVSOBFOSLNOHOD-MAODMQOUSA-N 334.488 4.530 30 1 EJEF COC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356456259 WOVLRQSWILBDQL-JKODCVPLSA-N 342.479 4.618 30 1 EJEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2OC(C)=O 2356493759 FPZREOJWFRYKQC-JDXCNBJXSA-N 346.511 4.798 30 1 EJEF CO[C@@H]1CC(C)(C)Oc2ccc(C(=O)C=Cc3ccccc3)c(O)c21 2356687662 XFUPKPIVCZRLSJ-GOSISDBHSA-N 338.403 4.537 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CC=CCCCCC 2356800588 QDJXZNRLKRPDPD-LDIYZUBKSA-N 334.500 4.952 30 1 EJEF C=C1CC[C@H]2O[C@@H]3C[C@](C)(Cl)[C@@H](Br)C[C@@]13C2(C)C 14860863 LRYORSJIDYKJNR-SIJPQNPESA-N 333.697 4.671 30 1 EJEF biogenic CO[C@@]12C=CC(=O)C=C1C1=C(CO2)[C@H](C)CCC2=C1CCCC2(C)C 15218318 YMKZVJUNSYAWMV-JLCFBVMHSA-N 340.463 4.658 30 1 EJEF biogenic CCCCCCCCCCCCC[S@](=N)(=O)CC(=O)OCC 102790988 SWSLSKILWGWACI-QFIPXVFZSA-N 333.538 4.907 30 1 EJEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(F)c(F)c(F)c2[nH]1 587108857 GXEWTVDWXGZPPJ-UHFFFAOYSA-N 334.194 4.805 30 1 EJEF CCCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O 587902139 LQSXYVCGPYNEOP-UHFFFAOYSA-N 342.822 4.740 30 1 EJEF CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@@H](CN3CCCC3)C2=O)cc1 5808565 OPQUPGADHQYHSJ-LUJQZDOJSA-N 339.523 4.990 30 1 EJEF C=C1[C@H](CC(=O)OCc2cccc(Oc3ccccc3)c2)C1(F)F 26638044 KALLLJPNMBEBCX-KRWDZBQOSA-N 330.330 4.734 30 1 EJEF CCCCCCCCCCCCc1noc([C@@H]2CCCN2C(=N)N)n1 205993498 FUBFNQPRAMGOOH-INIZCTEOSA-N 349.523 4.563 30 1 EJEF Fc1cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1F 587135143 UCCPPRMRBOVZCU-OWOJBTEDSA-N 346.205 4.707 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)cc1[N+](=O)[O-] 587898775 QANHSHHYEUULBQ-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF COc1ccc(Cl)cc1C#C/C(=C\Br)C(F)(F)F 587912561 KOPZEJBPASJZMW-VQHVLOKHSA-N 339.538 4.541 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)F)cnc1Cl 587914421 FSXRAZAYRNHNTE-UHFFFAOYSA-N 328.145 4.734 30 1 EJEF CN[C@H]1CCSc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587921123 TVAXPVBWFNQKSV-KRWDZBQOSA-N 343.879 4.505 30 1 EJEF C/C(=N\Nc1nc(-c2cccc(Cl)c2)cs1)c1ccncc1 1857646667 QUBLRLAKSVWDNN-RGVLZGJSSA-N 328.828 4.695 30 1 EJEF C#CCOC(=O)Nc1ccc(Cl)c(-c2nc3c(C)cccc3o2)c1 29233312 MTRKXDQTCOVTBU-UHFFFAOYSA-N 340.766 4.638 30 1 EJEF C/N=C1\Nc2ccccc2C(c2ccccc2)=N[C@H]1c1cccs1 40380699 GQHZMYBJBYMECB-IBGZPJMESA-N 331.444 4.781 30 1 EJEF S=C(N/N=C/c1ccccc1-c1cccs1)Nc1ccccc1 40849056 ANUZZTOBIRLYHZ-CPNJWEJPSA-N 337.473 4.736 30 1 EJEF CC1(C)C[C@@](CCNc2ccc(C#N)cc2)(c2ccccc2)CCO1 72110091 CLYVRUUIHVQWOQ-QFIPXVFZSA-N 334.463 4.887 30 1 EJEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3 102186971 VNMIKDIJVQPZIQ-WWNPGLIZSA-N 337.507 4.720 30 1 EJEF N#Cc1cccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c12 587242526 ORWDDDZIEZWDSB-UHFFFAOYSA-N 326.359 4.551 30 1 EJEF C=CCc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534645 WYCGFEBTPBVVGV-NRFANRHFSA-N 334.415 4.706 30 1 EJEF C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCc1cc[nH]c1C#N 1857636996 GGIXQCDPYPHBAG-WUHBCXKYSA-N 328.500 4.813 30 1 EJEF C=CCCCCCCC=CCCC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356376168 NEXGGVMUFWSJFQ-YLJYHZDGSA-N 337.504 4.696 30 1 EJEF C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)C1=O 5812279 HLGUIVUGCQPCHH-RCOXNQKVSA-N 330.468 4.618 30 1 EJEF CCCCCCCC[C@@H](O)/C=C/C(=O)CCc1ccc(O)c(OC)c1 70451000 XSLAWFMJLBIOGI-KAUXGEHWSA-N 348.483 4.570 30 1 EJEF biogenic,in-vitro COc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1C(F)(F)F 587277887 HAPSLLBNNOOQNH-UHFFFAOYSA-N 345.276 4.563 30 1 EJEF N#Cc1ccc2c(C(=O)Cc3ccc(C(F)(F)F)cc3)coc2c1 587278831 VKIGVJHWDZXADS-UHFFFAOYSA-N 329.277 4.749 30 1 EJEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1 71335385 HKFFRSRBKJXQHI-KRWDZBQOSA-N 331.371 4.609 30 1 EJEF C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 82068231 UWBICEKKOYXZRG-JHNTZSPXSA-N 342.479 4.594 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(NCC(C)C)c1C#N 587900594 RIPPKSCSUWONHQ-UHFFFAOYSA-N 338.838 4.688 30 1 EJEF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587952307 OOLFRRDEGASACA-SUNKGSAMSA-N 332.835 4.529 30 1 EJEF C=C1[C@H]2CC(=O)C(=CC)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC 2356565888 ORVROQPLYIDWBD-VGUOSERISA-N 330.468 4.638 30 1 EJEF C(#Cc1ccc2occc2c1)CCN1CC=C(c2ccccc2)CC1 13757304 SAPVVBMVHBHWPK-UHFFFAOYSA-N 327.427 4.964 30 1 EJEF C[C@@H](C#N)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 34801413 RUSXTWFXTUGHQG-BWKFQVRNSA-N 342.527 4.626 30 1 EJEF C=CC[C@H]1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 40891928 UAWIOOOQDGTXGP-OAQYLSRUSA-N 337.438 4.964 30 1 EJEF CC1(C)CCC(Cc2nc3cc(C#N)cc(Br)c3[nH]2)CC1 587963328 MYRZYOXETQRCPH-UHFFFAOYSA-N 346.272 4.956 30 1 EJEF CC=C(C)C(=O)C[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3[C@@H](O)[C@H]2C1 2356770854 JPCWILYMYBDXDZ-CMKCLMSLSA-N 330.468 4.772 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Cl)cc1NC(C)=O 587900639 OGEVGIPMUGHMCQ-UHFFFAOYSA-N 348.229 4.669 30 1 EJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1OCC 587902360 SKSQDIYWYHYBKW-UHFFFAOYSA-N 330.811 4.546 30 1 EJEF C[C@@H](C=O)CCCCCCCCC[C@H](C=CC(=O)O)Nc1ccc[nH]1 2356771151 RDLAKQQYMAFHMO-QZTJIDSGSA-N 348.487 4.782 30 1 EJEF Brc1ccc2cc(C#Cc3cc4ccccc4[nH]3)[nH]c2c1 103259886 IMROBEAZTQIWOE-UHFFFAOYSA-N 335.204 4.812 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc2ccccc12 103543341 RWPTVDIPIBIULV-QWODIWHTSA-N 347.414 4.821 30 1 EJEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC 238757724 SIICCOSLUNHIQW-JDNANXKCSA-N 336.516 4.735 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCCC2)nc1 587907508 AJYNRRNVSUSXMI-UHFFFAOYSA-N 340.854 4.524 30 1 EJEF C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@@]2(C)[C@H]1CCC1=CC(=O)OC1 13329791 ZOOLSWODYMPPIZ-UGNRZPKXSA-N 332.484 4.674 30 1 EJEF biogenic CSc1c(C#N)c(N)c(C#N)c(C)c1-c1ccc(C(F)(F)F)cc1 40828031 VWYCPMUWONAILM-UHFFFAOYSA-N 347.365 4.728 30 1 EJEF CCCCCCCCCCCCC/C(O)=C1\C(=O)[C@@H](C)N(C)C1=O 154547825 OQIURTMLSZCSOM-OTZFSBHDSA-N 337.504 4.929 30 1 EJEF COC(=O)/C=C/C/C=C/C=C/C=C/C=C/C=C/C=C/C=C(\C)C(C)=O 238749262 XMMMGDYSHVKTBJ-DMMQSOTFSA-N 338.447 4.978 30 1 EJEF C=CC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351351 GGRQISALWHLSSE-CTNGQTDRSA-N 338.378 4.615 30 1 EJEF C=CCc1c(O)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587534775 YOUAHOOSXMETHZ-NRFANRHFSA-N 334.415 4.706 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c(C)c1Cl 587900634 UICHSDUEHWICON-UHFFFAOYSA-N 348.229 4.669 30 1 EJEF CC(C)C[C@](O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F 653865342 LJVQHXFKJRFYCH-LBPRGKRZSA-N 326.145 4.661 30 1 EJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@@H]1O[C@]31C 2356710926 ZGIJSQYZOQVMBL-SXMFIMJCSA-N 346.511 4.728 30 1 EJEF CC(C)(F)[C@@H]1COc2c(F)cc(F)cc2[C@@H]1C#Cc1ccccc1 29127746 FDJKIECBKWQNJK-DOTOQJQBSA-N 330.349 4.857 30 1 EJEF COc1cc2nc(-c3ccccc3Cl)nc(N=[N+]=[N-])c2cc1OC 73222539 OQVARYHAIVIOPD-UHFFFAOYSA-N 341.758 4.909 30 1 EJEF CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2C(=O)CC[C@]21C 255277264 WNSVHUKQYKENBT-CJBPLUAASA-N 330.512 4.905 30 1 EJEF N#Cc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1C(F)(F)F 587259939 JHSOVLGEOHOSDD-UHFFFAOYSA-N 336.321 4.867 30 1 EJEF C[C@@H](C=O)CCCCCCCCC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356771150 RDLAKQQYMAFHMO-MSOLQXFVSA-N 348.487 4.782 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@H]12 253632699 ANMNVBUOFSRPMF-HTDHEYBMSA-N 331.500 4.776 30 1 EJEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12 587634219 UWLHEYWDOVATGT-UHFFFAOYSA-N 345.189 4.799 30 1 EJEF C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1 95576047 YRYLGSZDUXTOJM-NHDPSOOVSA-N 329.375 4.924 30 1 EJEF C=CC(C)(C)c1nc2cc(OCCCC)c(Br)cc2[nH]1 587954063 AHMDHNIWRMICMW-UHFFFAOYSA-N 337.261 4.968 30 1 EJEF Cc1ccccc1-c1ccc(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587960089 VQCOATYOFIXQDF-UHFFFAOYSA-N 348.409 4.872 30 1 EJEF C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)[C@H](OC)O[C@H](O)[C@@H]12 2356575006 XJUIIJLRGCEZPV-BVOGOJNSSA-N 332.484 4.899 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)CC(C)C 2356651605 SVNYSSUCIZGDTL-ZWKOTPCHSA-N 334.456 4.668 30 1 EJEF CCN(CC)/C(C)=N/c1nc2ccc(OC(F)(F)F)cc2s1 49072713 OYOOMFPQBRQKHH-GIJQJNRQSA-N 331.363 4.587 30 1 EJEF CC(=O)Oc1ccc2c(c1)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O2 66260058 AHULFIDABJEFHU-ODLFYWEKSA-N 336.387 4.526 30 1 EJEF CCCCCCCO[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 101438719 FLQBGDIWLWXWCJ-ZBUQRVSESA-N 338.488 4.721 30 1 EJEF CC(C)CCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353914 RPMMKAYPTXOHQU-JLHYYAGUSA-N 340.419 4.809 30 1 EJEF N#C[C@@H](/N=N/c1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2 169693914 XIADXQCZHCDMQG-ZIPFOMIPSA-N 349.225 4.660 30 1 EJEF C=C[C@]1(C)O[C@H]1CC[C@@H]1C(=C)CC[C@H]2[C@H]1CCC[C@]2(C)C(=O)OC 238774462 CQVYLMHTMDRLFX-KPKYYQPRSA-N 332.484 4.672 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2cc(Cl)ccc2cn1 587913284 NBBLMOFJGQZIRF-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CNCC(C)C 587915100 KITXSFNOCIHNCR-UHFFFAOYSA-N 345.845 4.633 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(F)c2cccnc12 587917559 LVZKDFYIMIJCGJ-UHFFFAOYSA-N 325.770 4.630 30 1 EJEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@@H]2OC(C)=O 2356493760 FPZREOJWFRYKQC-MGXVYVJKSA-N 346.511 4.798 30 1 EJEF CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1 95539971 MNTJDNKIZZJMSD-UHFFFAOYSA-N 329.484 4.679 30 1 EJEF C=C[C@]1(C)O[C@@]1(C)C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C 238788779 RFJFPBDVFLHGSK-ZQEALURDSA-N 332.484 4.974 30 1 EJEF Cc1cc(C)cc([C@@]2(CC#N)c3c(F)cccc3C[C@@H]3CCCN32)c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c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532509 NRPZMVYJLNDTKI-SZNDQCEHSA-N 338.472 4.744 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1OCc1ccccn1 587903086 WIBWVZZXZTUUKL-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF CC(NC(c1ccccc1)c1ccccc1)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356719763 HNYWDGXJXONHOD-GHTZIAJQSA-N 331.459 4.885 30 1 EJEF CC1(C)C[C@@H](O)C[C@](C)(C/N=C(\S)c2cccc(Cl)c2)C1 27164 POMLTJFJGTZZEB-PBHICJAKSA-N 325.905 4.594 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccsc2)/C1=C(\O)OCC(C)C 19928486 KXDTXQRPYIWMOM-FDCFBWIESA-N 345.464 4.756 30 1 EJEF C#CCC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCCCC1 586878458 HWPCOPRYHGCEGJ-UHFFFAOYSA-N 340.430 4.885 30 1 EJEF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587151937 WXFHSMQDGQKRKU-MRVPVSSYSA-N 333.725 4.506 30 1 EJEF N#Cc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1 653859615 WTWOXJPTJXPFEZ-FOKLQQMPSA-N 330.416 4.602 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)C#N)c(F)c1 587916504 NJSWZFRVAYXVEW-UHFFFAOYSA-N 327.786 4.689 30 1 EJEF CSCC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 13746602 UFSRRJNBBLVBOT-OAGDOXAWSA-N 346.536 4.821 30 1 EJEF COc1ccc(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)cc1 82152123 GTTUIJHORHHRGN-YIXHJXPBSA-N 347.389 4.980 30 1 EJEF COc1ccc(-c2cs/c(=N\N=C(/C)C3CCCCC3)[nH]2)cc1 96928893 NXSZXXLCQGJSIX-DEDYPNTBSA-N 329.469 4.609 30 1 EJEF C#CCC1(c2nc3cc(C)cc(Br)c3[nH]2)CCCCC1 586877589 FXJSIAILHAFVCL-UHFFFAOYSA-N 331.257 4.859 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(Cl)ncc2c1 587908054 SWADGJXUPXQXHJ-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=CC(C)(C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587954520 YNLZUBGXZJYNSN-UHFFFAOYSA-N 349.150 4.688 30 1 EJEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2cccc(C#N)c2)n1 653775385 AKVKFSWWJZIHDN-HXUWFJFHSA-N 340.430 4.813 30 1 EJEF CCN(c1cccc(-c2cncnc2)c1)c1ccc(C#N)c(Cl)c1 1857596026 LQFMKTIDRCZJPI-UHFFFAOYSA-N 334.810 4.827 30 1 EJEF C=C(CCC/C(C)=C/CC/C(C)=C\C(=O)O)C1=CC(=O)C(C)(C)O1 238789017 CNIBWXSAEBRLEQ-QKXSHZPQSA-N 332.440 4.732 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C)cc1Cl 587899803 DTJSVOZPZOVRTO-UHFFFAOYSA-N 336.174 4.618 30 1 EJEF CCN(CC)c1ccc(C#Cc2cc(Cl)ccc2OC)c(F)c1 587916267 HWAAOEFTRXUQFG-UHFFFAOYSA-N 331.818 4.734 30 1 EJEF CC#CCCCCCCCc1nc2cc(Br)cnc2[nH]1 587957179 RTDUBYLEGRGPCS-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF C=CCCCCCCOC[C@@H]1CCCN1[S@@](=O)c1ccc(C)cc1 1857754284 RQRNVYCVFIEKAA-CYFREDJKSA-N 349.540 4.635 30 1 EJEF CCCCCCCC[C@@H](C)N(CCCCCCC(=O)O)C(N)=O 169334137 AUPQBUVPHKUDSE-MRXNPFEDSA-N 328.497 4.541 30 1 EJEF COc1ccc(-c2ccn3c(-c4ccc(F)c(C#N)c4)cnc3c2)cc1 299865507 UCJRLTHSRABYRC-UHFFFAOYSA-N 343.361 4.688 30 1 EJEF CCN1B(C(C)(C)C)N(/N=C(\C)C(C)(C)C)B(C(C)(C)C)N1CC 377841339 OQXXDESMURDJMQ-RCCKNPSSSA-N 334.170 4.859 30 1 EJEF N#Cc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2cc1C(F)(F)F 587042391 IZELAOTXXIOTLS-OAHLLOKOSA-N 345.349 4.843 30 1 EJEF COc1cc(/C=C2\CCC/C(=C\c3cccc(F)c3)C2=O)ccc1O 653708660 ISHMKFAVKJMECS-OTYYAQKOSA-N 338.378 4.760 30 1 EJEF C[C@H]1CC(C)(C)N(c2ccccc2)N1[C@@H](S)Nc1ccccc1 2356814901 CMHYASSAJHXBKP-YJBOKZPZSA-N 327.497 4.606 30 1 EJEF C(=N\Nc1nc2ccccc2[nH]1)\c1cccc(Oc2ccccc2)c1 31939404 GVCOZZLGDAWONE-STZFKDTASA-N 328.375 4.801 30 1 EJEF CCCCCCCCCCCOC(=O)CCCCCNC(=O)O 43617299 JUUKSYBLEPPHCN-UHFFFAOYSA-N 329.481 4.888 30 1 EJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(F)c1 103543577 ZOXSUMFQXXOKPH-ONZPZFSWSA-N 343.398 4.587 30 1 EJEF CC(C)=CCC/C(C)=C\C(=O)c1cc(O)c(Br)cc1O 137803250 VJTRXVYGZCUUJN-XFFZJAGNSA-N 339.229 4.736 30 1 EJEF N#Cc1ccc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2c1 587242484 MMOAKNMRSKNUOM-UHFFFAOYSA-N 326.359 4.551 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(C(C)(C)C#N)c1 587915754 UIXHQFFWBBOVBV-UHFFFAOYSA-N 327.786 4.689 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCCC(C)=CCO 2356388353 BOVFKJJRUSBLPS-FMWKFLBASA-N 334.500 4.959 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)C(CO)=CCCC(C)=CC[C@H]12 2356463074 NYEBMQJPLBYHSD-LNRXMEIDSA-N 346.511 4.966 30 1 EJEF CCCCCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356539033 ZTOHOHLXFCYUAX-UHFFFAOYSA-N 337.504 4.931 30 1 EJEF C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@@H]2C1 2356779106 MAJDPHJRRGCCME-CCSDVLNMSA-N 342.523 4.894 30 1 EJEF N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1c(Cl)cccc12 40954005 GLUICUSKOSEMIX-UHFFFAOYSA-N 330.774 4.849 30 1 EJEF CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=N/c1ccccc1 45302456 MAGIGMORSYCBNE-MSGGCGIJSA-N 338.476 4.818 30 1 EJEF C=C1CC[C@H]2[C@@H]3CCc4cc(NC=O)c(OC)cc4[C@H]3CC[C@]12C 49793235 ZINHNXNGQOHZSL-ONFYXGJMSA-N 325.452 4.676 30 1 EJEF CCCCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)[C@H](C#N)C(C)=N1 169724036 QMISUBCKEDZHDT-RHSMWYFYSA-N 344.842 4.655 30 1 EJEF Cc1ccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)cc1C#N 587187023 CJLAXYAQGZTQKJ-UHFFFAOYSA-N 346.615 4.826 30 1 EJEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CCC3=C(C(C)C)CC[C@]3(C)C[C@@]12O 2356408644 LLFBLLHBYWGBOX-LNRXMEIDSA-N 346.511 4.942 30 1 EJEF C=C[C@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@@]12C 2356467818 GLMNKLXXGBPXRH-VMXMFDLUSA-N 334.500 4.800 30 1 EJEF CCCCCCCCNc1nc(O)c(C#N)c(-c2ccc(C)cc2)n1 3649644 CNDWTXKCQBNRDQ-UHFFFAOYSA-N 338.455 4.802 30 1 EJEF CCCCCCCCCCCCCCO[P@@](=O)(O)OCCN 100043759 KJYDZPYRFFUSTO-UHFFFAOYSA-N 337.441 4.780 30 1 EJEF C=CCc1cccc2nc(-c3cc(Cl)cc([N+](=O)[O-])c3F)[nH]c12 587139353 IBLZTUKOODRGAO-UHFFFAOYSA-N 331.734 4.659 30 1 EJEF C=C(C)[C@H]1CCC(C)=CCC[C@@H](C)C(=O)CCC(COC)=C[C@@H]1O 1857742117 KWAQCPGXANDQMY-QFUCXCTJSA-N 334.500 4.618 30 1 EJEF C[C@@H]1CCCCCCCCCCCCC2=CC(=O)C=C(O)[C@]2(O)O1 13376640 HDXDCHDUWWJIFC-OXQOHEQNSA-N 336.472 4.726 30 1 EJEF biogenic CCCCCCCO[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 95613178 FLQBGDIWLWXWCJ-IZYDRCSDSA-N 338.488 4.721 30 1 EJEF COc1ccc(/C(=N/c2ccccc2)Nc2cccc([N+](=O)[O-])c2)cc1 96914208 DIRSYVABESNRRJ-UHFFFAOYSA-N 347.374 4.794 30 1 EJEF CC(=O)c1ccc(-c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)cc1 586879957 LSPVRVLHKAYBKO-UHFFFAOYSA-N 337.382 4.971 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3ccc(Br)cc3[nH]2)cc1 587967240 MVPDJDASHFFXGH-CMDGGOBGSA-N 341.208 4.530 30 1 EJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@@H]1C2(C)C 2356525671 XLHMYNIKNOPXTJ-FDQXITNXSA-N 344.539 4.578 30 1 EJEF COc1ccc([C@@H](/C(O)=N/C2CCCCC2)N2CCC[C@@H](C)C2)cc1 33871062 GZQIPGKTCFEGAO-UZLBHIALSA-N 344.499 4.757 30 1 EJEF N#CCC[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506101 NGGIWHWMWBAWFZ-JOCHJYFZSA-N 331.415 4.730 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)c(Cl)[nH]c2c1 587907731 SRLRZHUCPXDCPW-UHFFFAOYSA-N 344.197 4.696 30 1 EJEF C=CCc1cccc2nc(C/C=C\c3ccc(OC)cc3OC)[nH]c12 587930219 QZWPVQNFUPIZTK-VURMDHGXSA-N 334.419 4.565 30 1 EJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3ccc(C#N)cc32)N1 962946888 MDFGEKZYVKKJQV-HXOBKFHXSA-N 341.458 4.544 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@@]21C 2356522217 ZGPJMFUBGMSEDV-VIZZQPHQSA-N 328.408 4.697 30 1 EJEF C=C1CC[C@H](C)[C@](C)(C[C@@H](O)c2ccoc2)CC=CC=C1C(=O)OC 2356766351 XSUZPKRESIOZHL-SCWSEQNSSA-N 344.451 4.741 30 1 EJEF C=Cc1c(C)c(O)cc2c1CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)OC 14508612 CXOXYGZFBDGZJN-UWJYYQICSA-N 328.452 4.693 30 1 EJEF biogenic CCCCCCCCCC(=O)CC(=O)NCc1cc(F)cc(F)c1 72105568 OTQSQFFUJHXERI-UHFFFAOYSA-N 339.426 4.681 30 1 EJEF CCCCCC(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84732886 DUTIVLRPWZDWRJ-BSYVCWPDSA-N 349.434 4.564 30 1 EJEF N#Cc1ccc2c(c1)[C@H](NC1CCCCC1)/C(=C\c1ccccc1)C2=O 147484352 SMZCXYAVWKTVAZ-JFLYLQGUSA-N 342.442 4.802 30 1 EJEF C[C@@]1([C@@H](C#N)c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501902 GNVHCTBDYMGZRK-AVRDEDQJSA-N 349.405 4.736 30 1 EJEF CCCCCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N 1857636683 RSVVOPDKVFXLCN-UHFFFAOYSA-N 337.423 4.555 30 1 EJEF CSC=CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1 2356603613 HDHDUJDLKYTRAS-ZTENYAIWSA-N 336.497 4.527 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=CCCC)[C@H]2C 2356609884 OKQAGXZCICAILY-GRVMKYMCSA-N 330.468 4.782 30 1 EJEF CC1CCC(/N=C(\O)[C@@]2(C)CCC(=O)N2[C@@H](C)c2ccccc2)CC1 218824 ORSBWDMTQKFRKL-VELDQMPNSA-N 342.483 4.664 30 1 EJEF C#CCCCCOc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 222417835 RBKXSVKBDXZEQD-UHFFFAOYSA-N 332.399 4.951 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3ccc(Br)cc3[nH]2)cc1 587967241 MVPDJDASHFFXGH-HJWRWDBZSA-N 341.208 4.530 30 1 EJEF C[C@@]1(Cc2ccco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199527 YOKGJHGTXDJUMJ-DHIUTWEWSA-N 342.442 4.860 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@@H]2C(=O)C=C3C[C@H](O)C[C@@H]3[C@H]2C=C1C 2356434359 ONCGMAFAIBLDNP-GVMRPCBKSA-N 344.495 4.513 30 1 EJEF C=CCN1CCC[C@@H]2[C@H]1[C@H]1CC[C@H]2n2ccc3c4ccccc4nc-3c21 2356657251 ZWXFCPNRVNMFOO-IKLNAOFOSA-N 343.474 4.840 30 1 EJEF C=CC[n+]1ccn([C@@H](c2ccccc2)c2cc3ccccc3o2)c1CC 95592901 ACMJXFZEBPATLZ-QHCPKHFHSA-N 343.450 4.908 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(C)cc1 104024738 KKGCSTAPEYKHJN-YMNYDYPGSA-N 345.398 4.577 30 1 EJEF C=CCc1cccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587232351 QQGZCKNQLHVDFJ-UHFFFAOYSA-N 343.430 4.841 30 1 EJEF Cc1cccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505367 MALBVJYBIGZWGT-JOCHJYFZSA-N 331.415 4.648 30 1 EJEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O 2356668102 DKOXVDVXOYHFHV-FDFHNCONSA-N 344.495 4.823 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@H]1CCC(=CCCc1ccoc1)C(=O)O 2356673400 LZKJRCHZSNKGRM-SFHVURJKSA-N 330.424 4.565 30 1 EJEF CCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1 28344843 KHEMIBGWHZGRPJ-UHFFFAOYSA-N 333.416 4.552 30 1 EJEF CCCCCCCC[n+]1c(-c2ccc(F)c(F)c2)cn2cccnc21 66102628 FTXGUAOLIGDJQZ-UHFFFAOYSA-N 344.429 4.928 30 1 EJEF N#Cc1ncc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)s1 587022039 NETGZZOWPIZBDV-UHFFFAOYSA-N 326.384 4.864 30 1 EJEF CC[C@@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506117 NMMWQBCQPYQDSE-QFIPXVFZSA-N 331.415 4.708 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C(=O)O)ccc2c1 587907262 IPFCGBHURJSUEN-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1/C=N\Cc1ccc(Cl)cc1 1779849773 FIGSSUWZQZCLEB-GLFIFPSUSA-N 339.822 4.870 30 1 EJEF O=C(/C=C/c1ccnc2ccccc12)c1ccc2ccccc2c1O 1857749848 PRVIGSLQEODSAQ-ZRDIBKRKSA-N 325.367 4.990 30 1 EJEF CCCCCCC=CC#CCCCCCC[C@@H]1C[C@H](CO)OC1=O 2356416891 IWTONJRAUBPRDR-WOJBJXKFSA-N 334.500 4.781 30 1 EJEF C=CCc1cc(C(C)=O)c(O)cc1OCCCCCCCCC#N 13650549 PDCSDYHBSLTPEC-UHFFFAOYSA-N 329.440 4.956 30 1 EJEF N#Cc1cc(Cl)c2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1 587023989 UFQSREZQFQHZIP-UHFFFAOYSA-N 336.807 4.878 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(c3cc(F)ccc3F)C2)cc1OC 36388334 VAEGMEDZQJJCBL-CYBMUJFWSA-N 344.357 4.512 30 3 EJEF CC(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2Cc1ccc(C#N)cc1 45258655 SSUFWEZMQYWIFT-UHFFFAOYSA-N 346.430 4.686 30 1 EJEF C=CCCCCCCCCC(=O)n1ncc2ccc(Cl)cc2c1=O 587652423 RQYMFASJUJBIBJ-UHFFFAOYSA-N 346.858 4.997 30 1 EJEF Cc1ccc([C@@H]2c3ccsc3CCN2Cc2ccco2)c(C#N)c1 962704785 HJWYORCNUYKNCA-HXUWFJFHSA-N 334.444 4.669 30 1 EJEF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356441445 SABQHVWRNLPVTQ-ZQYQINFJSA-N 332.484 4.864 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1 2356564903 ICHSDMXTKNHIEL-ZQMBKUMFSA-N 346.511 4.654 30 1 EJEF CCCCCCC(=O)Oc1cccc(C2=CC(=O)CC(C)(C)C2=O)c1 61921080 ANBBAEKKDHDIAA-UHFFFAOYSA-N 342.435 4.514 30 3 EJEF N#CCC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29248466 NPYUCZYMUQVUOU-UHFFFAOYSA-N 346.173 4.654 30 1 EJEF CC(=O)OC/C(=C\c1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1 103275498 TWZJQNPTYMXKMR-XNTDXEJSSA-N 349.213 4.823 30 1 EJEF N#Cc1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 103289663 QSDCZVYSKWLJNQ-UHFFFAOYSA-N 349.393 4.642 30 1 EJEF C[C@H](C#N)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 299821022 RUSXTWFXTUGHQG-XJLXTUDJSA-N 342.527 4.626 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)ccc2C)nc1 587908140 MFKDOLXWWDRSDR-UHFFFAOYSA-N 336.822 4.551 30 1 EJEF C=C(CC=CC(C)(C)O)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356337476 ZEEQHLSDIXVRQY-GYNDWLQMSA-N 346.511 4.510 30 1 EJEF COc1ccc2cc(C#N)c(Nc3cccc(C(F)(F)F)c3)nc2c1 269892 IXJIOGHYWHDJNJ-UHFFFAOYSA-N 343.308 4.877 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)C3)c2c1 38792395 DLSPIRNYQQOTGH-ICSRJNTNSA-N 341.458 4.734 30 1 EJEF CCCCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1 85630825 DLHRPZGMAJKFSJ-UHFFFAOYSA-N 344.451 4.619 30 1 EJEF biogenic,in-vitro N#Cc1cccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c12 587015672 GYGPBZUPDVYAPW-UHFFFAOYSA-N 336.807 4.878 30 1 EJEF C=CCC[C@]1(CCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603164 NBWQUDXCTODKMT-NQIIRXRSSA-N 338.403 4.859 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c2nc(C)sc2c1 587918063 ZUOSLHQHSLJLCY-UHFFFAOYSA-N 331.799 4.806 30 1 EJEF C=CCc1cccc2nc([C@H](C)Cc3ccc(OC)c(OC)c3)[nH]c12 587926586 MJDFCFPENQJGRK-CQSZACIVSA-N 336.435 4.655 30 1 EJEF CN(c1ccc(C#N)cc1)c1nc(-c2ccccc2)nc2ccccc12 1857582274 ZNTGNFVBQLQUQQ-UHFFFAOYSA-N 336.398 4.936 30 1 EJEF N#Cc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1 4239377 FTBXIFKQAIRVTG-UHFFFAOYSA-N 336.398 4.781 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C=N\O 118934038 PISNLBSRVGDYRY-SMDCIVSVSA-N 329.484 4.697 30 1 EJEF N#CC1(c2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 13553178 IDOZSIRWOBBERJ-UHFFFAOYSA-N 326.443 4.897 30 1 EJEF CC1=C(CCCCCCCC[C@H]2CO2)C(=O)c2ccccc2C1=O 1857616499 NGNDABFKZFTOOY-INIZCTEOSA-N 326.436 4.902 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2[C@H](OC(C)=O)C1 96927018 ICHSDMXTKNHIEL-KFTRMCEUSA-N 346.511 4.654 30 1 EJEF O=C(CCCCCCCC(=O)c1ccc(-c2ccccc2)cc1)NO 103206862 WRVFMUGRICSOIV-UHFFFAOYSA-N 339.435 4.772 30 1 EJEF C[C@@H]1CCCCCCCCCCCCC2=CC(=O)C=C(O)[C@@]2(O)O1 13376642 HDXDCHDUWWJIFC-UZLBHIALSA-N 336.472 4.726 30 1 EJEF biogenic CO/N=C1\C[C@@H](c2ccc(F)cc2)N(C)[C@@H](c2ccc(F)cc2)[C@@H]1C 73167632 IZESEOWBWXQCNB-LBYCEHKMSA-N 344.405 4.721 30 1 EJEF CC1=C2CCC[C@H]2C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 5757562 QVWPXKRLJDQADF-DHPZXVACSA-N 344.371 4.571 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-] 136595232 DYNXNRSPHRHGEW-ZDUSSCGKSA-N 341.388 4.603 30 1 EJEF C=CCC(C)(C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817990 GCLJMTUUBVRTMC-BMIGLBTASA-N 326.253 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)[C@@H](C)CS2 587921061 QONDLVCNHOOGPR-LBPRGKRZSA-N 342.847 4.673 30 1 EJEF C=C1CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]12 166225972 KWMGEPXGCSXVCH-ZBJKEIPXSA-N 346.511 4.820 30 1 EJEF CSc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902188 CJRIATASYSGIPK-UHFFFAOYSA-N 330.412 4.945 30 1 EJEF C=CCc1cccc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587030072 ZTEUPNHZRHIADO-UHFFFAOYSA-N 347.443 4.994 30 1 EJEF C=CCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352334 ISOOHTILBWYKNO-QUCCMNQESA-N 326.367 4.615 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(F)(F)F 587914108 YGUOBDZNUHIMJM-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)c3c(OC)cc(=O)oc3C[C@]21C 2356827681 IOJAEVLONPDUJK-RZXSNQJFSA-N 328.452 4.625 30 1 EJEF Cc1[nH]nc2c1[C@@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 95873073 RJGPVZKRWZDERL-MRXNPFEDSA-N 341.842 4.572 30 1 EJEF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)c1coc2cc(C#N)ccc12 587278705 JEEUJXWPQQLKBT-PTSWNOGYSA-N 339.435 4.965 30 1 EJEF C#CCCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523109 NLNUGCJHHLLGQV-QFIPXVFZSA-N 346.426 4.674 30 1 EJEF CO/N=C1\C(=O)C(C)=C2OC=C(CCC=C(C)C)c3ccc(C)c1c32 653700700 HUWCFLJQVLPLPV-QOCHGBHMSA-N 337.419 4.777 30 1 EJEF O=C(/C=C/c1cc2ccccc2[nH]1)c1cc(Br)ccc1O 1772574699 NHDFFTOCVVQUMB-SOFGYWHQSA-N 342.192 4.532 30 1 EJEF C=C1C=CCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O 13755706 JNOHYAULZURALP-ZDUSSCGKSA-N 337.257 4.864 30 1 EJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1nc2ccccc2o1 299832339 LQHAPAAXOZGWAN-CYBMUJFWSA-N 337.400 4.836 30 1 EJEF C#CCC1(c2nc3ccc(Br)c(C)c3[nH]2)CCCCC1 586877501 BFDXBWBWHHVYGP-UHFFFAOYSA-N 331.257 4.859 30 1 EJEF Cn1c2nc3ccc(C#N)cc3c-2cc2cc(C(F)(F)F)ccc21 13475328 ILJCZQVNOTYOMQ-UHFFFAOYSA-N 325.293 4.722 30 1 EJEF C=C(C)[C@H](O)Cc1c(CCCCC)cc(O)c(CC=C(C)C)c1O 35465968 RSBOKJFJTXUTAI-LJQANCHMSA-N 332.484 4.819 30 1 EJEF biogenic O=C(/C=C/c1ccc(O)cc1)c1cc2c(ccc3ccccc32)oc1=O 98082225 KJTDFYYBPQOVJP-YRNVUSSQSA-N 342.350 4.548 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1ccc(C)c(C)c1 587903705 XLIWFVYWOFROJM-UHFFFAOYSA-N 348.833 4.822 30 1 EJEF CC1=CCC[C@]2(CO2)[C@@H]2CC(C)(C)[C@H]2[C@H](OC(=O)c2ccccc2)C1 2356647135 CCXQWNMYLBGSBL-YXTQBTIXSA-N 340.463 4.774 30 1 EJEF COc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCC4)c2c1 653897476 UJHHJULPEIKGIC-SSDVNMTOSA-N 335.432 4.739 30 1 EJEF COc1ccc(N=C2c3ccccc3-c3ccc([N+](=O)[O-])cc32)cc1 254047067 JLDIEUXAGMIJGY-UHFFFAOYSA-N 330.343 4.753 30 3 EJEF C=C[C@]1(C)C=C2CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)C2=CC1=O 205700201 YRFWWATZXBXMJN-MAODMQOUSA-N 328.452 4.560 30 1 EJEF Fc1cc2[nH]c(-c3cncc(C(F)(F)F)c3)nc2cc1C(F)(F)F 587115417 NOAWVWKKHFQKSN-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnn(-c2cccc(Cl)c2)c1 587909202 LSHUWZXIJCTYPV-UHFFFAOYSA-N 343.213 4.588 30 1 EJEF C=C1CCC[C@]2(C)[C@H](OC(C)=O)C=C3[C@@](O)(C(C)C)CC[C@]3(C)C[C@H]12 2356697763 OXGDPFIFMLXOFI-IWTFSIHTSA-N 346.511 4.798 30 1 EJEF C=C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1cc(F)c(O)cc1C[C@H]3C 26835006 KOWCKFRCVUUZAM-JVDIHEOESA-N 330.443 4.551 30 1 EJEF CCCCCC/C=C/C#CCCCCCCCCOC(CO)CO 43393527 UXQKBMNJCCZVIB-BQYQJAHWSA-N 338.532 4.617 30 1 EJEF FC(F)(F)c1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1 1857608133 AXJYQEFCPXMBGY-ZVHZXABRSA-N 346.396 4.789 30 1 EJEF CC[C@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356485070 RHBKMLLQJHQQDJ-INIZCTEOSA-N 337.504 4.787 30 1 EJEF Cc1ccc(NC(=O)Nc2nc(C(C)(C)C)c(C#N)s2)cc1C 13588546 UHQQPAYTZKQOKS-UHFFFAOYSA-N 328.441 4.573 30 1 EJEF CCCCN(C(C)=O)[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/C(=O)[C@@H]1C 64527586 QUPBUBNBAHIKBJ-ZSJKDNDCSA-N 333.516 4.921 30 1 EJEF COc1cc(OC)cc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 72110066 TZEZDGLZUHNGBK-VOTSOKGWSA-N 336.309 4.619 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)NCCC2(C)C 587907250 IKPZOMCBSSWLBC-UHFFFAOYSA-N 325.839 4.842 30 1 EJEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23C(=O)C=CC[C@H]2CC[C@@H]13 13558981 BWCQGLRCKDKGTR-UCEOJRNRSA-N 328.496 4.515 30 1 EJEF Cc1ccc([C@@H](ON=C2C[C@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 195414698 JXEMLALXNIGHJH-VSKRKVRLSA-N 334.463 4.714 30 1 EJEF CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=Nc1ccccc1 253683228 MAGIGMORSYCBNE-NAAJWLRWSA-N 338.476 4.818 30 1 EJEF N#Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c2cccc([N+](=O)[O-])c12 587646343 PICYOEGNMKCVMK-UHFFFAOYSA-N 331.253 4.634 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(N)c(Cl)cc1Cl 587900828 QYTRYMFGFJHMPE-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF C=C(C)COc1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963099278 HBBOUTDDFOSMCU-SIKLNZKXSA-N 337.438 4.891 30 1 EJEF CCCCCCCC[C@H](O)C=CC(=O)CCc1ccc(O)c(OC)c1 2356358152 XSLAWFMJLBIOGI-SFHVURJKSA-N 348.483 4.570 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@H](CC(=O)O)C(=O)O 2356688209 RSEYVPTZBUIQHY-AXHMDWHKSA-N 336.472 4.741 30 1 EJEF S=C(N/N=C\c1cccc2ccccc12)Nc1cccc(Cl)c1 33286363 MNXLAXFHOLZSDT-NDENLUEZSA-N 339.851 4.814 30 1 EJEF C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccco1 221679868 OXPOMBHJZSWCRM-HSRLWUEKSA-N 335.432 4.596 30 1 EJEF COc1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O 299832926 MJBGSICKYFKUFM-AWEZNQCLSA-N 326.417 4.704 30 1 EJEF C=CCc1cccc2nc(CCCC(=O)c3ccc(Cl)cn3)[nH]c12 587081276 MERISXQAEZNTKA-UHFFFAOYSA-N 339.826 4.545 30 1 EJEF Cc1cc(Br)cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587188076 OEEOFIBRFZFDJG-NSHDSACASA-N 340.224 4.928 30 1 EJEF C[C@@]1([C@@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504736 KYCRCFWRIFSJCC-UGKGYDQZSA-N 331.415 4.597 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(C(C)(C)C)c1 587904080 AUNRHSZMZPALKS-UHFFFAOYSA-N 342.822 4.744 30 1 EJEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC1CC2C1 963196063 QJPISIUNNYEKRX-KUCMRCCESA-N 328.459 4.825 30 1 EJEF C=C(c1ccc(C)c(O)c1O)[C@@H](CC=C(C)C)OC(=O)C(C)=CC 2356641503 SCWFHGJMMYKSLU-QGZVFWFLSA-N 330.424 4.654 30 1 EJEF C=CCN1CCC[C@H]2[C@@H]1[C@H]1CC[C@H]2n2ccc3c4ccccc4nc-3c21 2356657252 ZWXFCPNRVNMFOO-RMEPHLEKSA-N 343.474 4.840 30 1 EJEF Cc1coc2c1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@@H]1C)C2=O 14453065 FWENKENVKHNNFP-CJMONDIMSA-N 330.424 4.777 30 1 EJEF C=C(O)C(C)(C)c1c(OC)ccc2c1C(=O)C[C@@H](c1ccccc1)O2 102944109 XHMVNELCFXCQCN-SFHVURJKSA-N 338.403 4.751 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1ccc2ccccc2c1 200848566 IUYKJXIXYQXXEJ-UHFFFAOYSA-N 338.366 4.867 30 1 EJEF COc1cccc2c(NN=Cc3ccccc3Cl)cc(C)nc12 299809384 OHFWBPQZYJCBKS-UHFFFAOYSA-N 325.799 4.651 30 1 EJEF N#Cc1ccccc1SCc1nc2ccc(OC(F)(F)F)cc2[nH]1 586965486 YXPZUFNQSLUUKQ-UHFFFAOYSA-N 349.337 4.625 30 1 EJEF Cc1c(C(C)(C)C=O)nc2c(C)ccc3c2c1-c1ccccc1C3=O 587099115 ADUUBQRMYHNRBX-UHFFFAOYSA-N 329.399 4.540 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)C2CCC2)cc1 587905678 DONYZVQIOLMQMC-FQEVSTJZSA-N 326.823 4.582 30 1 EJEF C=CCC[C@]1(c2cccc(C(F)(F)F)c2)NCCc2ccc(O)cc21 963339726 BAYCQHQDJZQGAQ-LJQANCHMSA-N 347.380 4.767 30 1 EJEF O=C(C=Cc1ccc2ccccc2c1)c1cc2ccccc2oc1=O 2356312851 JPZZNXBPKWDOHM-UHFFFAOYSA-N 326.351 4.842 30 1 EJEF C(#Cc1cncc2ccccc12)CCN1CC=C(c2ccccc2)CC1 13757296 CPBVYXALZPNTBE-UHFFFAOYSA-N 338.454 4.766 30 1 EJEF C=C1[C@@H](C)CC[C@@]1(C)c1cc(Br)c(C)cc1OC(C)=O 14560176 YNMYNVFPCZHFBH-DYZYQPBXSA-N 337.257 4.927 30 1 EJEF biogenic CS/C(=N\C(=N\c1ccccc1)c1ccccc1)N1CCCCC1 53186692 NLFPTPDFCYBNHL-FHGBILNFSA-N 337.492 4.970 30 1 EJEF COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2c1C=CC(C)(C)O2 102943554 NTSLHMYMWQPYFF-LGMDPLHJSA-N 336.387 4.661 30 1 EJEF Cc1ccc(CSCCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586969880 AVYLTBMWQLRIMK-UHFFFAOYSA-N 341.867 4.872 30 1 EJEF Cc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587507857 UGXAHAACTNBEST-HSZRJFAPSA-N 345.442 4.957 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1C#N 587913866 LNEDZQXNXSSJDT-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC(=O)c1ccoc1 15167971 DVUUHZNLLSLOKO-XIGKFDRGSA-N 344.451 4.804 30 1 EJEF biogenic CCC(=O)Nc1ccccc1C#C/C=C\C#Cc1ccccc1SC 45347841 FADSVDANHJEFJG-PLNGDYQASA-N 345.467 4.716 30 1 EJEF C=CC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351354 GGRQISALWHLSSE-FPOVZHCZSA-N 338.378 4.615 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(C)(C)C)cc1 587905319 QKRYGSZTVRDBFT-UHFFFAOYSA-N 326.823 4.977 30 1 EJEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)nc1C 1857562910 AZVJHOCWHBSNKE-GOKBKIRCSA-N 346.352 4.716 30 1 EJEF Cc1ccc([C@@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 102062283 JXEMLALXNIGHJH-FKBYEOEOSA-N 334.463 4.714 30 1 EJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 211243013 GOMRCYPDGYPDER-SCCBUSMTSA-N 327.512 4.663 30 1 EJEF N#Cc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C(F)(F)F 586884073 NOBXFBJQLYNAGH-YCTNLIARSA-N 345.368 4.921 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1C(F)(F)F 587913685 CDXITZPLTRASPQ-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]12C 2356434722 BYEVUJCRIPNIBY-RGEJHNIBSA-N 332.484 4.554 30 1 EJEF CCCCCCCCNc1cnc(C(=O)Nc2ccccc2)cn1 299821242 BYRMFNYUMYTEAC-UHFFFAOYSA-N 326.444 4.501 30 1 EJEF Cc1ccc(-c2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)o1 586902489 FMIGTKRWFOGMFO-UHFFFAOYSA-N 334.766 4.718 30 1 EJEF N#Cc1cccc2c([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c12 587527664 UUXZPJAVWMYMAG-HXUWFJFHSA-N 342.398 4.625 30 1 EJEF CC[C@H](S)[C@H](C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587843304 IIYBDWVTVNSHRT-DMAMZFHHSA-N 346.309 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cccc(C(=O)O)c2c1 587907542 NAWJSSBQOHEJPB-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC(=O)O)cc1O 653823158 PAJJRWUTGNKMFJ-DLBZAZTESA-N 344.451 4.911 30 1 EJEF NCCC1=C[C@H]([C@H](C=O)CCCCCCCC=CCCC(=O)O)CC1 2356313808 CAIIBJMEDGPRMG-UXHICEINSA-N 349.515 4.638 30 1 EJEF CC(=CCc1cc(O)ccc1O)CC[C@@H]1C(C)=CC(=O)CC1(C)C 2356541786 IAJLWFBMALYGIU-LJQANCHMSA-N 328.452 4.928 30 1 EJEF C=C1C[C@H](C)[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CC2)C1 29318718 IUBIDMAHZPMISI-KKPKCPPISA-N 337.507 4.576 30 1 EJEF CCCCCCCC[C@@]1(C)SC(O)=C(C(=O)C(F)(F)F)C1=O 43990142 LVMLJOJGFFOPSO-CQSZACIVSA-N 338.391 4.713 30 1 EJEF N#Cc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587645710 BSIFGAZBWJIRBC-UHFFFAOYSA-N 347.252 4.513 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(NC(C)(C)C)c1C#N 587899360 BVBNGBNIEPRHEE-UHFFFAOYSA-N 338.838 4.830 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)COC(C)=O)[C@@H]2[C@H](O)C1 2356563565 IVVWNRFCVBBZAF-BTOHRNCKSA-N 346.511 4.656 30 1 EJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@]23C)C1 2356704027 FROVHXPMLQWDOU-HAVKTDHXSA-N 345.527 4.622 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2sc(C=O)cc12 587920844 ODHGRNARZJQCSE-UHFFFAOYSA-N 326.804 4.776 30 1 EJEF C=C(C)[C@H](O)CCC(=C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356336884 ROJXIFULGRJUGQ-DGQHJSRSSA-N 346.511 4.510 30 1 EJEF N#Cc1ccc(-c2ccc3cc(CC[C@H]4CCNC4)ccc3c2)cc1 28900942 ASDHDZRREGFVSE-IBGZPJMESA-N 326.443 4.921 30 1 EJEF C=C1CC[C@@H](C)[C@](C)(CC[C@H](C)CC(=O)O)C/C=C\C=C/1C(=O)OC 38929460 OJNZPILJVMGXRY-WJAXBAJSSA-N 348.483 4.916 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(N)cc(Cl)cc1Cl 587901349 ZNADBZHULHSYKI-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF N#Cc1ccc2[nH]c(Nc3ccc(Oc4ccccc4)cc3)nc2c1 84671612 HRMBUBFDDLZSRF-UHFFFAOYSA-N 326.359 4.970 30 1 EJEF CCCCCCCCCCCCC[S@@](=N)(=O)CC(=O)OCC 44323152 SWSLSKILWGWACI-JOCHJYFZSA-N 333.538 4.907 30 1 EJEF CCCCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)[C@H](C#N)C(C)=N1 169724035 QMISUBCKEDZHDT-PBHICJAKSA-N 344.842 4.655 30 1 EJEF O=C(O)CCCCCC#C/C=C/CC/C=C\C#C/C=C/Br 238762279 CWFMPKNVPZRSIR-OXYGYZENSA-N 349.268 4.830 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 587188332 PTSZWZGUTGISHW-VIFPVBQESA-N 344.187 4.759 30 1 EJEF N#Cc1cc(Cl)cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587502414 RCTAIKRWTHZOMD-IBGZPJMESA-N 337.806 4.797 30 1 EJEF COC(=O)c1ccc(C(C)C)c(C#Cc2cc(Cl)ccc2OC)c1 587900659 PIGUPVGLJRFPQI-UHFFFAOYSA-N 342.822 4.658 30 1 EJEF CCCCn1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587907271 HRMJHTVQSXFCHN-UHFFFAOYSA-N 338.838 4.898 30 1 EJEF COc1ccc(Cl)cc1C#CC1=CCCN(Cc2ccccc2)C1 587912088 GCCDUMIBLDHQRH-UHFFFAOYSA-N 337.850 4.532 30 1 EJEF N=c1c2c([nH]c3ccccc13)CC/C(=C\c1ccccc1Cl)C2=O 1857768133 WRFDEHQPRUEWJL-ACCUITESSA-N 334.806 4.513 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C\CC/C(C)=C\C[C@@H]12 15146840 NYEBMQJPLBYHSD-KXFKOUKSSA-N 346.511 4.966 30 1 EJEF CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccccc1[N+](=O)[O-] 43011601 JBMIFHFPMPZYED-GOSISDBHSA-N 340.404 4.717 30 1 EJEF Cc1ccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1C#N 587188913 UXFNBUTYMQJKBS-UHFFFAOYSA-N 340.386 4.785 30 1 EJEF C=C1C(=O)[C@@]23CC[C@@]4(C)[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 71317754 YJQBSSQZUITZOU-OPVCCETQSA-N 330.468 4.609 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CC(=O)O[C@@H]1OC 2356442332 YJIFAJKCEIRDDQ-PLOVASNDSA-N 330.468 4.797 30 1 EJEF COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc1 42889622 NPUSLOJIVPNJCQ-IZZDOVSWSA-N 338.403 4.642 30 1 EJEF CCCCCC/C=C\CCC[C@H](CCCC(=O)O)C[C@H](O)[C@H](C)O 85506130 OUVOCFDBECORIS-ATESFJAQSA-N 342.520 4.686 30 1 EJEF biogenic,in-vitro N#Cc1ccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc2c1 587158610 QAFBJTBYGDEASB-UHFFFAOYSA-N 341.345 4.720 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccncc2)cc1 587908248 WSLDUJYLSZBYIJ-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(SC2CCCC2)nc1 587919831 YTCAZHIKCPPDQZ-UHFFFAOYSA-N 344.867 4.573 30 1 EJEF C=CC(C)(C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587954451 VOYRDQWKKYDVSH-UHFFFAOYSA-N 349.150 4.688 30 1 EJEF CCCCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2cc(C)c(C)cc21 103280195 LLTFIQGGYOCDKU-YBFXNURJSA-N 340.383 4.705 30 1 EJEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3 238744345 UPSAWRALHDEHDI-SDQFSJNHSA-N 344.495 4.696 30 1 EJEF CC1(C)C(=O)C=C[C@]23C[C@]24CC[C@]2(C)C(=O)CC[C@@]2(C)[C@@H]4CC[C@@H]13 255219976 IPQPOTJMSXPTKA-CYKJOMKPSA-N 326.480 4.724 30 1 EJEF C=CCC[C@]1(C2CC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813646 DIPYDUPDNAEWQM-APPDUMDISA-N 338.264 4.694 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299812751 QRBQTBMHAOMKGV-IBXAUWEZSA-N 331.500 4.776 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cccc(C(F)(F)F)c3[nH]2)cc1 587966563 IYEIBOYROGCTPT-MDZDMXLPSA-N 330.309 4.786 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=NO)CC[C@H]32)C1 2356563673 MAIMKJVHBJVMBS-AHGXXGQGSA-N 347.499 4.791 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](OC(C)=O)CC[C@@]21C 2356757215 VIEYELGGWFALEF-YHINDDMVSA-N 346.511 4.822 30 1 EJEF N#C[C@H](c1nc2ccccc2s1)c1nc2ccccc2nc1Cl 1651301 GXLORHXTBUWYQG-JTQLQIEISA-N 336.807 4.548 30 1 EJEF CN(CCc1ccccc1)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 64447894 UWAQQMMDYFJRCC-VQTJNVASSA-N 343.474 4.850 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(C)sc1C 104085464 JTVPBFAONGARTQ-FDCFBWIESA-N 345.464 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(F)c1 587913759 GCOVLEPUNWRCQG-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF C=CCc1cccc2nc(C3(c4ccccc4)CCC(=O)CC3)[nH]c12 587971263 XQCKHWRCTZYLKI-UHFFFAOYSA-N 330.431 4.721 30 1 EJEF CCCCCCCCCCCCCc1cn(CC(=O)OCC)nn1 1772608279 BMPUABUUVVQPDD-UHFFFAOYSA-N 337.508 4.695 30 1 EJEF CSC1=C2CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 1857571942 BZYIICZUVPPSEB-BKGYHILQSA-N 332.509 4.778 30 1 EJEF C=C1CC[C@@H]2[C@H](COC(C)=O)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356562200 PWYIITFCWUJCMR-PXCRPINLSA-N 348.483 4.749 30 1 EJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@H](C)[C@@]3(OC)CC[C@@](C)(O3)[C@H]2O1 2356806453 VTJAUFLCYFETOM-PSXZQQPGSA-N 334.500 4.560 30 1 EJEF CCCCCCCCOC[C@@H](O)COC(=O)CCCCCCC 73406463 AYMGIXDJGRYRBU-GOSISDBHSA-N 330.509 4.628 30 1 EJEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@@H](OC(=O)C=C(C)CC)CC(=C)[C@@H]2C1 2356460400 UEKZBGJTTLQETE-OEMYIYORSA-N 346.467 4.668 30 1 EJEF CSc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 366483 WTKIRVMRIZIIQT-GOSISDBHSA-N 339.460 4.950 30 1 EJEF O=C(O)CCCC#CC#CCCCCCCC#C/C=C\Br 13379757 OXVNISBZKQCMOO-ICFOKQHNSA-N 349.268 4.501 30 1 EJEF C[C@@H]1CCCC/C1=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 28951712 RDVQTNCYTNRQPT-VVLNONDKSA-N 330.413 4.696 30 1 EJEF CCCCCCC/C(C)=C/C(=O)CC(=N)O[C@H](CCCC)C(=O)O 43606250 KBHGLYOHUPGXNX-KPGPDZDSSA-N 339.476 4.890 30 1 EJEF C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](O)[C@@H](OC(C)=O)C[C@]21C 136482374 NEEBXCYCZYWRJT-KPCHNIOPSA-N 346.511 4.820 30 1 EJEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@@H]1c1ccc(F)cc1 473247700 FYPJUCQVAZECCH-GOSISDBHSA-N 338.407 4.712 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCCC[C@H]2O 587911413 RYWYOGLYVFUWID-LJQANCHMSA-N 326.823 4.508 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(C3(c4ccccc4)CCC(=O)CC3)nc2c1 587971021 QPWHDLMDAGLNOG-UHFFFAOYSA-N 349.821 4.517 30 1 EJEF COC(C)=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356456260 WOVLRQSWILBDQL-JVFGBDHYSA-N 342.479 4.618 30 1 EJEF CC(C)=CCCC(C)=CCc1c(O)ccc2c1C(=O)C(O)=C(C)C2=O 2356703850 XHKLLPVKSUHZSJ-UHFFFAOYSA-N 340.419 4.838 30 1 EJEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1Cc1ccccc1 169329780 ZRQDUYHFZCRLTE-UHFFFAOYSA-N 345.489 4.888 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(Cl)c([N+](=O)[O-])c1 587898509 LSNMKLPNEZJJAO-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)c1ccccc1-2 587908848 JQWHIZRCPFCBRO-UHFFFAOYSA-N 344.797 4.960 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc2sc(S)nc12 587920569 JRDMWTCINFUKDA-UHFFFAOYSA-N 345.876 4.955 30 1 EJEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(Cl)cc1)CC2 1638791 ROWSXJQYCFVLOY-NTEUORMPSA-N 328.795 4.570 30 1 EJEF CCCC[C@@]12CCC(=O)C(CC)=C1c1ccc3[nH]nc(F)c3c1C2 34633797 DUTQYXPXGOBWIZ-FQEVSTJZSA-N 326.415 4.961 30 1 EJEF CC1(C)Oc2ccc(C#N)cc2C(c2nc3ccccc3s2)=C1O 101473217 JUGMSKQISGJXOG-UHFFFAOYSA-N 334.400 4.656 30 1 EJEF Cc1ccc(/N=C/c2nc(/C=C/c3cccc([N+](=O)[O-])c3)oc2O)cc1 101710265 SDDFBLSQWCJIHO-KEPXNORLSA-N 349.346 4.518 30 1 EJEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)C1=C(O)c3ccccc3C1=N2 104079491 IXOBLHXGVUPKQG-GOSISDBHSA-N 345.373 4.702 30 1 EJEF C=C1CC[C@H]2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 13780189 RZMSHTBTEYFWPQ-FMWKFLBASA-N 332.484 4.675 30 1 EJEF C#CCCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@H]1O 15274104 XQMNRPUXUUOJTM-NUFQYXKXSA-N 334.500 4.924 30 1 EJEF O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1 28335629 JTAIGSBEGJSPQM-UNZYHPAISA-N 335.359 4.520 30 1 EJEF O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)c2ccccc21 39188479 ZFRMKMWVWYIEER-UHFFFAOYSA-N 325.367 4.589 30 1 EJEF CCCCCCC/C(C)=C/C(=O)/C=C1\NC(=O)[C@@H](CCCCC)O1 43131972 IFYHOQUOFKVJCG-ASSKRNRISA-N 335.488 4.799 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)C/C4=N/O 100533772 SIEBAZVBQXPWFH-MFLMNMCCSA-N 347.499 4.793 30 1 EJEF CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccc(C#N)cc4)coc23)O1 299834828 CMALNFBGOFHVHV-UHFFFAOYSA-N 329.355 4.516 30 1 EJEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(C#N)c2[nH]1 587112414 HATWCJTYWWUOHL-LLVKDONJSA-N 329.325 4.800 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cccc(Cl)c2n1 587912965 CYCZTFOZCCUBKP-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C(C)C=CC=C(C)[C@@H]1CC[C@@]2(C)[C@H](OC(C)=O)[C@H]3O[C@@]3(C)CC[C@H]12 2356387728 FQDZHSSQQKDINP-OGDHSWOFSA-N 344.495 4.981 30 1 EJEF C=C1CCC=C(C)CC[C@@H]2C(=CCC=C(C)C)[C@H](OC)O[C@@H](O)[C@@H]12 2356575008 XJUIIJLRGCEZPV-GFOJFJKKSA-N 332.484 4.899 30 1 EJEF CCCCCCCCCc1conc1C(=O)CP(=O)(OC)OC 95569751 XSYLSSOXGPYOTR-UHFFFAOYSA-N 345.376 4.636 30 3 EJEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc3cc[nH]c3c2)c1 13525652 QBNGROARPWCXCH-FQEVSTJZSA-N 345.446 4.604 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 587187734 KKPMYPSWZAVYJQ-CYBMUJFWSA-N 349.397 4.953 30 1 EJEF O=CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 1857592815 PCNMRMMZOREBPV-UHFFFAOYSA-N 326.317 4.637 30 1 EJEF CSC(=Nc1ccccc1)N=C(SCc1ccccc1)N(C)C 254048524 ZSMIAGRBYIUYAJ-UHFFFAOYSA-N 343.521 4.888 30 3 EJEF CC(=O)O[C@H]1C#CCCCCC#C/C1=C\c1cccc2ccccc12 13919436 AHUJEHNCELKRLY-WTKRLXQWSA-N 328.411 4.736 30 1 EJEF CCCCCCCCn1nc(-c2cccnc2)c2ccccc2c1=O 44265340 QKRMGYCTUBIUPF-UHFFFAOYSA-N 335.451 4.819 30 1 EJEF C=CCc1cccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c12 587133939 FPHYBDZVZFIYDE-UHFFFAOYSA-N 338.329 4.804 30 1 EJEF CCN(CC)Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915600 PWQNDXHRTGHKCW-UHFFFAOYSA-N 345.845 4.729 30 1 EJEF O=C(O)CCCCCC/C(=N\O)c1ccc(-c2ccccc2)cc1 13474414 UADWXCDPLQXOHC-XUTLUUPISA-N 325.408 4.957 30 1 EJEF C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@]5(C)CCC[C@@]43C=NC5)(C2)[C@H]1OC(C)=O 1567669 XLRFZCAOXVMMEG-CNOZFFSMSA-N 341.495 4.562 30 1 EJEF biogenic C=C1[C@@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@@H](O)[C@@H]5C(C)(C)CCC[C@]453)(C2)[C@@H]1C 238747208 QQVXUHFOESUWNL-DUWLHNOISA-N 330.512 4.919 30 1 EJEF C[C@@H](C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253648867 XVPJEGGIGJLDQK-GANRRGNZSA-N 328.496 4.970 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 257381928 AXCCTUATUTWPBD-KAKDVIIHSA-N 346.511 4.778 30 1 EJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1ccnc(OCc2ccccc2)c1 587904862 AHRXHBNMKCOTFR-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2sc(C(=O)O)cc12 587920604 IWJIAVYQWGQGNK-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF CN(C)c1ccc([C@H](C/C(=N\O)c2cccnc2)c2ccccc2)cc1 96273751 POZUVHUJTIGUEC-PZJQAWQVSA-N 345.446 4.548 30 1 EJEF CCCN1[C@H](C2=C(Cl)[C@@H](C=O)CCC2)c2ccccc2C[C@H]1C 963257079 GUABBRMLAYIILB-KKVAFCGZSA-N 331.887 4.876 30 1 EJEF CC(C)n1c(/C=C/C(=O)/C=C/C=C/c2nccs2)nc2ccccc21 1772620255 KGEAOMBBYDLGNE-IXYJLCKQSA-N 349.459 4.926 30 1 EJEF C[C@H](/N=C(\O)[C@H]1CCCN(c2nc3ccccc3o2)C1)c1ccccc1 20684879 UXTHDUAFOHWZDO-RDJZCZTQSA-N 349.434 4.762 30 1 EJEF Cc1cc(N/N=C\c2ccccc2Br)nc2ccccc12 61878119 IUCDOPHSJXCCHP-ODLFYWEKSA-N 340.224 4.752 30 1 EJEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O 101127829 YJNXXGGUQLYOBB-LJQANCHMSA-N 328.408 4.899 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@H](C)C=CC=C(C)C 2356610023 SMMDHWDLQAVOMO-FMKPAKJESA-N 328.452 4.560 30 1 EJEF CCCCCCC=CCCC[C@H](CCCC(=O)O)C[C@@H](O)[C@@H](C)O 2356771064 OUVOCFDBECORIS-GUDVDZBRSA-N 342.520 4.686 30 1 EJEF COc1ccc([C@@H](/C(O)=N/C2CCCCC2)N2CCC[C@H](C)C2)cc1 82130979 GZQIPGKTCFEGAO-JXFKEZNVSA-N 344.499 4.757 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C1N=CC=N1 253637643 XHLPZHOALCXMQP-GLRKZIRRSA-N 338.495 4.616 30 1 EJEF O=C1c2ccccc2-c2cc(/C=N/Nc3ccccc3)nc3cccc1c23 587103300 FIGPZOTWQANWKH-ZVHZXABRSA-N 349.393 4.892 30 1 EJEF CCCCCCCC[C@@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356289678 ZOKVABLIDLZXNE-SFHVURJKSA-N 346.491 4.881 30 1 EJEF CCC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356465999 NZKIRHFOLVYKFT-BHIYHBOVSA-N 330.468 4.782 30 1 EJEF O=C1/C(=C/c2ccsc2)Oc2ccc(-c3ccc4c(c3)OCO4)cc21 61948131 LGNXBPPULPZMLU-GXHLCREISA-N 348.379 4.760 30 3 EJEF Cc1ccccc1-c1nc2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2[nH]1 13652023 SEAWFXVGOVOQML-UHFFFAOYSA-N 349.397 4.953 30 1 EJEF O=C(CCCC[C@@H](S)CCS)Nc1cccc2ccccc12 49088155 LUADEHUKBFGCIN-OAHLLOKOSA-N 333.522 4.957 30 1 EJEF CCCCCCCc1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 49762090 VJUQZYULXGTXCN-UHFFFAOYSA-N 346.430 4.851 30 1 EJEF in-vivo CCCCC/C(C)=N/N=c1/[nH]c(-c2ccc(OC)cc2OC)cs1 96923757 NXGBXCJGBGFMBY-DEDYPNTBSA-N 347.484 4.617 30 1 EJEF C=CCCCCOc1ccccc1-c1cnc(OCCC=C)n1C 103245643 LLGUTQDLVOAKNI-UHFFFAOYSA-N 326.440 4.777 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1 587191919 UGQZZACQUMACSU-SECBINFHSA-N 332.190 4.881 30 1 EJEF N#Cc1ccc([C@@H]2CCC[C@@]3(C2)NCCc2cccc(Cl)c23)cc1 963390439 JMOGCHQKWISQTF-NQIIRXRSSA-N 336.866 4.910 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@@H]1OC(=O)[C@@H](C)CC 2356542577 XPMMTTNXOJJJFO-SZMVWBNQSA-N 334.456 4.668 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CO[C@H](C[C@]23C)[C@@H]4OC(C)=O)C1 2356550031 JTVCDLFWSNLJSA-JFCDTVMYSA-N 346.511 4.752 30 1 EJEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@@H](OC(=O)C(C)=CC)C(C)=C2C1 2356657557 KQTJETBRNLVDJJ-HGHGUNKESA-N 346.467 4.510 30 1 EJEF C=CCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CCc3cc(O)ccc3[C@@H]12 13605866 YAOFTRLFTWXNLO-USUWBSJTSA-N 326.480 4.802 30 1 EJEF COC1=CC2=C[C@H]3[C@](C)(CC[C@H]4C(C)(C)CCC[C@@]43C)OC2=CC1=O 32297047 ZBJMJNFORKVCHU-MXNKGDRCSA-N 342.479 4.941 30 1 EJEF in-vivo CCCCCCCCSc1nsnc1C1=CCCN(C)C1 36289043 KPLAPEPQTMEDIW-UHFFFAOYSA-N 325.547 4.710 30 1 EJEF C=C1C[C@@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 100309292 AZJPPZHRNFQRRE-PMQPGWGVSA-N 337.507 4.663 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](N4CCc5ccccc5C4)C3)c2c1 169363371 DLSPIRNYQQOTGH-QUCCMNQESA-N 341.458 4.734 30 1 EJEF C#CCC1(c2nc3ccc(Br)c(F)c3[nH]2)CCCCC1 586877650 IXOJPVRFRCGRNT-UHFFFAOYSA-N 335.220 4.690 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2nc(Cl)ccc12 587911048 GEEHBHQOCIWUHM-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF O=C(O)C#Cc1ccc(OCc2cccc(-c3cccc(F)c3)c2)cc1 1857770378 KVPVIBZDGMLENP-UHFFFAOYSA-N 346.357 4.508 30 1 EJEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23C=CC(=O)C[C@H]2CC[C@@H]13 13558984 YZBSLZRJCVEJEA-ZKVBVRCCSA-N 328.496 4.515 30 1 EJEF CCCCCCCCN1CCC(C(=O)OCC)(c2ccccc2)CC1 36286702 USXTVLOKRSHWIX-UHFFFAOYSA-N 345.527 4.944 30 1 EJEF C[C@H](C(=O)c1ccccc1)[n+]1ccc(Cl)c2ccc(Cl)cc21 36382782 YJLBANRGXYDJTH-GFCCVEGCSA-N 331.222 4.878 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1ccc(C)cc1 587903079 JMWHGCUABXMJQT-UHFFFAOYSA-N 334.806 4.514 30 1 EJEF [O-]/[N+](=C\c1cc2cc(Cl)ccc2nc1Cl)Cc1ccccc1 1857570745 BNNOZSYQKJZSQU-NHDPSOOVSA-N 331.202 4.671 30 1 EJEF C(=N/Nc1nc2ccccc2nc1Cc1ccccc1)\c1ccccc1 64526904 NCVHOMJLEYWEFF-XQNSMLJCSA-N 338.414 4.667 30 1 EJEF O=C(/C(=C(\O)c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1 103345633 ODDOAUZINBJGDP-FMQUCBEESA-N 340.382 4.872 30 1 EJEF C=C(C)/C=C/C=C(/C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)[C@@H]3O[C@]3(C)CC[C@@H]12 238742467 FQDZHSSQQKDINP-LTBZXOLSSA-N 344.495 4.981 30 1 EJEF C=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587375575 NBCUAFTXUMPVLU-SFHVURJKSA-N 343.810 4.502 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](O)CCCC2 587907742 PCAGQRLKVXLXTR-IBGZPJMESA-N 326.823 4.508 30 1 EJEF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 2356456771 PUBUQGJOCRORHJ-DDQJPJDYSA-N 330.424 4.777 30 1 EJEF O=C1CCC2=C1[C@@H](c1ccc(O)cc1)Nc1ccc3ccccc3c12 2504175 XKTYVXGQWCYNIS-JOCHJYFZSA-N 327.383 4.829 30 1 EJEF CCCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1 103521195 SBAKVOJNHAGEIN-SRIJWZPRSA-N 339.435 4.838 30 1 EJEF C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](OC(=O)/C=C(\C)CC)CC(=C)[C@@H]2C1 238732956 UEKZBGJTTLQETE-UECILMPRSA-N 346.467 4.668 30 1 EJEF CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 253634418 STCMXLSWPAFYPU-BPVVEKOBSA-N 326.480 4.890 30 1 EJEF C/C(=N/O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857538376 ACDJOQACBODKNC-KLCPRSNQSA-N 327.468 4.905 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)CC)[C@@H]2C 2356595328 BYDUDGIJBAXSFD-OQKHSGFDSA-N 330.468 4.782 30 1 EJEF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4C(=O)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356688350 WNSVHUKQYKENBT-VHCUVLFBSA-N 330.512 4.905 30 1 EJEF O=C([C@@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 49783848 MSCLPOMDBKAOHB-JTQLQIEISA-N 348.233 4.749 30 1 EJEF in-vivo COc1ccc(Cl)cc1C#Cc1c(C)cccc1Br 587901722 OYUXPYVILWFBLW-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF CSc1ccc(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1 36382240 DPOQWDVNQMRKOI-MRXNPFEDSA-N 338.428 4.667 30 3 EJEF COc1ccc(C(=O)/C=C/c2ccc(OCC=C(C)C)cc2)c(O)c1 28653809 QPLYIUWLGQCUNJ-IZZDOVSWSA-N 338.403 4.642 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C[C@@H]1O[C@@H](OC)C[C@@H]1C=O 35015673 NVAZXGMNDVSPQO-WCBHIPQGSA-N 334.500 4.752 30 1 EJEF O=[N+]([O-])c1ccc(/N=C/C=C(\O)c2ccc(Br)cc2)cc1 101643787 MNNLKMJYZKWVKZ-NQZUYODNSA-N 347.168 4.659 30 1 EJEF CCCC[S@@](=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919552 QFQPIUPHZCZIFM-HSZRJFAPSA-N 346.879 4.656 30 1 EJEF C=CCC[C@@]1(c2ccco2)c2cccc(Br)c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c1ccc2cc(C(=O)NO)ccc2c1 27656026 NWRHJZYWOLKOEW-SREVYHEPSA-N 327.424 4.864 30 1 EJEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1ccccc1 40914333 CBZKYVHIDDIEHG-SDXDJHTJSA-N 334.510 4.605 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 103873921 VHMAWTSFBBMVHZ-XMGGNUPJSA-N 345.464 4.756 30 1 EJEF Oc1c(Cl)c(/N=C/Cc2ccc(F)cc2)c(O)c2ccccc12 169722273 TUEIWGYABXBABK-UFFVCSGVSA-N 329.758 4.989 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)C1=CC=C2c1cncnc1 1772639259 VPLHRCLQGAXTGZ-FDTGPBLFSA-N 346.474 4.922 30 1 EJEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356317966 GNFABWAPJFOZSF-XLHRKEJLSA-N 328.496 4.970 30 1 EJEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H](C)CC(=O)O)[C@]1(C)CCC(=O)O 15251971 QWRPJDGRCGZWSK-JWWIWJDOSA-N 336.472 4.907 30 1 EJEF biogenic N#Cc1ccc2[nH]cc(CC[C@H]3C[C@@H](Cc4ccccc4)CCN3)c2c1 45358119 BJYLXGBPBSZNKG-NQIIRXRSSA-N 343.474 4.583 30 1 EJEF CCCCCCCC[n+]1c(-c2ccc(F)cc2)cn2cccnc21 66100334 UAFKHBNEBCYRTI-UHFFFAOYSA-N 326.439 4.788 30 1 EJEF C=CCCCC/C=C\C#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O 199652420 SAWFQCGSUMAJQQ-KGMDJONISA-N 332.484 4.557 30 1 EJEF C/C=C(\C)C(=O)O[C@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 222413056 ZGPJMFUBGMSEDV-HJGHJYQUSA-N 328.408 4.697 30 1 EJEF C#CCC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCCCC1 586880006 WLKZOSRWZUKYMM-UHFFFAOYSA-N 340.430 4.885 30 1 EJEF N#Cc1cccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c12 587195975 LJIMXKAUORGISW-UHFFFAOYSA-N 338.414 4.641 30 1 EJEF COc1cccc(-c2c(CCC=O)cnc3c2oc2ccccc23)c1 587367791 VXOQUZCFUIMVHS-UHFFFAOYSA-N 331.371 4.788 30 1 EJEF COc1ccc([C@H](c2ccccc2)c2nc3ccc(C#N)cc3[nH]2)cc1 587934671 DSJWHKXZOCMRQC-NRFANRHFSA-N 339.398 4.623 30 1 EJEF CCCCCCCC[n+]1ccc2c3ccccc3n3c(=O)ccc1c23 653806055 JYXDNSFOTIGLGW-UHFFFAOYSA-N 333.455 4.692 30 1 EJEF CC1=CC(=CC=C2C=Cc3cc(C)ccc3N2C)C(=O)c2ncccc21 1857624123 BKZBDFLHSRXTPU-UHFFFAOYSA-N 340.426 4.963 30 1 EJEF C#Cc1cc(Nc2c(N)oc3c(-c4ccccc4)nccc23)ccc1F 1857656813 ZYSNIMKMPVZWPB-UHFFFAOYSA-N 343.361 4.941 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356359240 GQOGLVAIPPVDFM-QANWUKQVSA-N 330.512 4.617 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(C[C@@H](O)c2ccoc2)CC=CC=C1C(=O)O 2356571815 DVFCOWIDQYRUIF-QKYXUNIQSA-N 330.424 4.653 30 1 EJEF CC(=O)C1=CN(C(=O)Oc2ccccc2)C=C[C@@H]1c1ccc(C)cc1 28649350 LBGLHYRKPNFBJA-LJQANCHMSA-N 333.387 4.580 30 1 EJEF C=C[C@@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@]32C)C1 95909201 LBNYRDIVBFQAHY-GXVZMRFDSA-N 348.527 4.878 30 1 EJEF biogenic,in-vitro C=CCC[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352335 ISOOHTILBWYKNO-UYAOXDASSA-N 326.367 4.615 30 1 EJEF C[C@H](CCCc1ccoc1)C[C@H](O)C[C@@]1(C)O[C@@H]1CCc1ccoc1 2356540844 AUEKROIOGGQZNX-UMSONDCASA-N 346.467 4.763 30 1 EJEF COC(C)(C)/C1=C/[C@H]2O[C@]2(C)CC/C=C(/C)CC[C@H]2O[C@]2(C)CC1 169293025 MHCZPWKKJRTQEQ-FXURGRPGSA-N 334.500 4.953 30 1 EJEF COc1ccoc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963189622 LRIUVRYVSXLGAV-CTNGQTDRSA-N 344.414 4.501 30 1 EJEF C[C@@H]1C[C@@]2(CS1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963192022 PVSOBFOSLNOHOD-TYCQWZJGSA-N 334.488 4.530 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CC(=O)O[C@@H]1OC 2356442334 YJIFAJKCEIRDDQ-ZDWTUXFCSA-N 330.468 4.797 30 1 EJEF COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)cc1F 36389308 KFHVTYQLZMBZGX-GFCCVEGCSA-N 332.321 4.643 30 3 EJEF CCCCCC(=O)/C=C/[C@H]1[C@H]2CO[C@H](C2)[C@@H]1C/C=C\CCCC(=O)O 27557648 DWDOWBPSMRAWKN-LTIYYDERSA-N 348.483 4.544 30 1 EJEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C[C@H](C=O)[C@H](CC[C@H]12)C3 238740709 RAPRAQOGLPOOKI-HRXWASAYSA-N 346.511 4.778 30 1 EJEF COc1ccc2c(c1)[C@@H](c1c[nH]c3ccccc13)C1=C(CCCC1=O)O2 299836165 MTMRDYOHQCRNAI-NRFANRHFSA-N 345.398 4.708 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2c(Cl)c(Cl)cnc2[nH]1 587067374 WVZLSIYAYVHSAB-UHFFFAOYSA-N 336.609 4.626 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587528438 ZOGUTZPKKQQTIB-NRFANRHFSA-N 342.398 4.625 30 1 EJEF CCCCCCCc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587561687 VCIFMEVRPWORDT-UHFFFAOYSA-N 337.423 4.616 30 1 EJEF CCN(CC)CC#CCCC1(Cc2ccccc2)SCCCS1 13821793 QGYMJERQEHQOMY-UHFFFAOYSA-N 347.593 4.921 30 1 EJEF Cc1ccccc1-c1nc(CN(CCC#N)Cc2ccccc2)co1 72183987 COGUTKLMCNPZTQ-UHFFFAOYSA-N 331.419 4.566 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253648126 WGIMTKVWTJMLDA-SXHHYVAISA-N 329.484 4.985 30 1 EJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356404868 ZPIMNSSFJAWUGM-IKVWTGGYSA-N 334.500 4.656 30 1 EJEF C=CCCc1nc2ccc(O)c3c2c(c1CC)-c1ccccc1C3=O 586990394 DFDHQRXJTJLOTN-UHFFFAOYSA-N 329.399 4.833 30 1 EJEF CCCCNCc1c(F)cccc1C#Cc1cc(Cl)ccc1OC 587915069 JUDRQLDWRHLMFW-UHFFFAOYSA-N 345.845 4.777 30 1 EJEF CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1)c1cccc2ccccc12 1767385 KNVTZIDAGQXKIV-LEWJYISDSA-N 329.399 4.675 30 1 EJEF CC1(C)CC(=O)C(C2=NC3(CCCCC3)Cc3ccccc32)=C(O)C1 4675558 LWCGRPCGYPCFEZ-UHFFFAOYSA-N 337.463 4.936 30 1 EJEF C=CCCC[C@H]1c2[nH]c3cc(Br)ccc3c2CCN1C 43068016 QQAIIPVEGFNESO-INIZCTEOSA-N 333.273 4.816 30 1 EJEF Cn1c(-c2cccc(F)c2)cc2c(Nc3ccc(C#N)cc3)nccc21 82082193 KXYGSPPLKQSLTM-UHFFFAOYSA-N 342.377 4.995 30 1 EJEF CC[C@@H](C)n1cc(Cl)c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)n1 587080828 SYQVMGNQIHQODO-MRVPVSSYSA-N 334.210 4.576 30 1 EJEF O=C(/C=C/C1=Cc2ccccc2OC1)c1ccccc1Br 1857539024 CTUJPSDLGMJWJK-MDZDMXLPSA-N 341.204 4.664 30 1 EJEF CCCCCCCC[C@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356289676 ZOKVABLIDLZXNE-GOSISDBHSA-N 346.491 4.881 30 1 EJEF CCc1nc2c(c3[nH]c4ccccc4c13)C(=NN(C)C)CC(C)(C)C2 2356730862 NJJWWNAZERCYSC-UHFFFAOYSA-N 334.467 4.517 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(Cl)c3)C2)cc1OC 36388265 YLUSDZISAUEICM-MRXNPFEDSA-N 342.822 4.887 30 3 EJEF Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1 34269710 DPXPYXUNICXZGV-UHFFFAOYSA-N 346.821 4.612 30 1 EJEF CO[C@H]1C[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)O)[C@H]3CC[C@]2(CC#N)C=C1C 72107439 XMTVOYDORDCVBB-GQKKKTSTSA-N 345.483 4.559 30 1 EJEF O=C1/C(=C\c2ccccc2)[C@H](c2ccccc2)Oc2ccc(O)cc21 96923789 YALFFTTYNFBYQD-JJEHFPDLSA-N 328.367 4.792 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 238747480 WPQMVASLVXEISM-APOUVHJUSA-N 334.500 4.944 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587191969 VMXFXWKRSHQJEO-JTQLQIEISA-N 331.297 4.593 30 1 EJEF Cc1occc1[C@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963191049 GOKIXDJIMXYMOP-VXKWHMMOSA-N 328.415 4.800 30 1 EJEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33821009 ZIEYYQLAVAIGCP-KHLWDBHXSA-N 346.555 4.799 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc12 587076722 MKGJBDKFVBRUBF-UHFFFAOYSA-N 346.777 4.523 30 1 EJEF C=CCCCCCCC=CCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O 2356376166 NEXGGVMUFWSJFQ-XLIONFOSSA-N 337.504 4.696 30 1 EJEF CCCCCCC[C@H]1C[C@@H]1CCC(=O)OC=CC=CCOC(C)=O 2356385114 SCUPHZKUVOJZFO-OALUTQOASA-N 336.472 4.939 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO 2356617108 RBLSXVITVQCZSU-LFERKSGWSA-N 336.516 4.737 30 1 EJEF COc1cc2ncc(C#N)c(Nc3cccc(Cl)c3)c2cc1OC 3815298 HLBGGOYPNRIHFH-UHFFFAOYSA-N 339.782 4.521 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@@H]12 13520604 ANMNVBUOFSRPMF-SFNZESSNSA-N 331.500 4.776 30 1 EJEF N#Cc1ccc2[nH]cc(C3=CC[C@H](NCc4ccccc4)CC3)c2c1 29551164 BTQYBBSWFRUFTM-IBGZPJMESA-N 327.431 4.765 30 1 EJEF CCCCCCCCn1cc(CN2CCOCC2)c2cc(F)ccc21 141163736 XCAGWYPPMMMWCZ-UHFFFAOYSA-N 346.490 4.973 30 1 EJEF COc1ccccc1SC1=C(O)C[C@@H](c2ccccc2)CC1=O 299832929 MJBGSICKYFKUFM-CQSZACIVSA-N 326.417 4.704 30 1 EJEF C=C(C)COc1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1 963099280 HBBOUTDDFOSMCU-UGKGYDQZSA-N 337.438 4.891 30 1 EJEF CCCCCCCCC[C@@H]1C[C@H](O)[C@H]2CN1O[C@@H]2c1ccccc1 1857768758 ZEKACHFYLSYPOC-MXEMCNAFSA-N 331.500 4.865 30 1 EJEF C=C1CC[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)C1 29323227 BTALPKCJJIAODE-AKIFATBCSA-N 337.507 4.720 30 1 EJEF COc1ccc(-c2cs/c(=N\N=C3CCCCCCC3)[nH]2)cc1 96923749 ZCMVDDHNYBOGFQ-UHFFFAOYSA-N 329.469 4.753 30 1 EJEF N#Cc1nc(Cl)cc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c12 587053228 AAOKLRDIKDYNKF-PLNGDYQASA-N 349.608 4.960 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1Br 587901328 ZIRXQYMJRHRXMH-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@]2(O)[C@H](OC(C)=O)C[C@H]1C3 2356341358 MLIIAAXHUGQHCG-CJBPLUAASA-N 346.511 4.632 30 1 EJEF CC1(C)C(=O)C=C[C@]23C[C@@]24CC[C@@]2(C)C(=O)CC[C@]2(C)[C@@H]4CC[C@@H]13 2356692075 IPQPOTJMSXPTKA-JAKJOAQHSA-N 326.480 4.724 30 1 EJEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccccc1 2356725465 GAIPTWIUKUYUNA-UHFFFAOYSA-N 338.403 4.511 30 1 EJEF C=C(C)C[C@@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954239 ITPPPDAXAFSOBM-GFCCVEGCSA-N 339.144 4.586 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N\O 118921155 PISNLBSRVGDYRY-IBMWWXIHSA-N 329.484 4.697 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 587966551 WCMYNZSXLNTWMM-QXMHVHEDSA-N 327.387 4.624 30 1 EJEF c1ccc(C/N=C2/N[C@@H](c3ccccc3)N(c3ccccc3)S2)cc1 653795176 VFSNOLVVJGDRLF-HXUWFJFHSA-N 345.471 4.999 30 1 EJEF C=C(CC=CC(C)(C)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356337471 ZEEQHLSDIXVRQY-AEKZSJRYSA-N 346.511 4.510 30 1 EJEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 2356382339 XFBAWFCNSXQJPU-FYZZASKESA-N 330.468 4.618 30 1 EJEF CCCCCCC(=O)C=CC=CC(=O)CCCCCC(=O)OCC 2356670490 PYZRVOGCTHXLCN-UHFFFAOYSA-N 336.472 4.721 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(COC(C)=O)CCC[C@]12C 2356680123 VVKFBRIWBKOBAK-GJEYKDQLSA-N 346.511 4.944 30 1 EJEF C=C1c2cccc(OC)c2O[C@H](C(=O)OCC)[C@@H]1CCCCCC 13814813 PQTCOKKPSBNHHU-APWZRJJASA-N 332.440 4.619 30 3 EJEF COc1cccc(/C=C2\CCC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)c1 7333411 GLKHWDYMKTYMAH-PWDIZTEBSA-N 349.386 4.823 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2ccc(F)cc2)CCC1=O 34633814 SVRLWGHOCNZNAU-QFIPXVFZSA-N 346.405 4.624 30 1 EJEF CCCCCC/C=C\C#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O 199652446 IWTONJRAUBPRDR-KGMDJONISA-N 334.500 4.781 30 1 EJEF CO/N=C1\[C@H]2CCC[C@@]1(C)[C@H](c1ccccc1)N[C@H]2c1ccccc1 253780826 OZMYLBKOOZBDCH-VIZKQTQSSA-N 334.463 4.881 30 1 EJEF COc1ccccc1/C=C/C(=O)/C=C/c1ccccc1Br 1857635217 CPDMCSLBWKBFDU-DCIPZJNNSA-N 343.220 4.753 30 1 EJEF CC#C[C@@]1(O)CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356331621 LVHOURKCKUYIGK-KNNIOWDDSA-N 340.507 4.519 30 1 EJEF C=C1CCC[C@@]2(C)C=C3C(=C(C)C(=O)N3CCc3ccc(O)cc3)C[C@@H]12 2356799644 UQSHEKPMIJRPIQ-REWPJTCUSA-N 349.474 4.744 30 1 EJEF CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1 13126533 HNBDVDUJBHDDSE-VXLYETTFSA-N 348.240 4.908 30 1 EJEF C=C[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@@]12C 238773669 BTOWBGAONBSYQM-FXZWHMERSA-N 330.424 4.633 30 1 EJEF CC(C)N(/C(=N\Cc1ccc(Cl)cc1)N(C)C)C1CCCCC1 377801667 XJJYCCQIXOJVOA-VZCXRCSSSA-N 335.923 4.801 30 1 EJEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2cccc([N+](=O)[O-])c12 587645438 VACLKARCWNTPOX-UHFFFAOYSA-N 336.738 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncc(CCC(F)(F)F)c1 587912107 ARSSURBIOWQFEZ-UHFFFAOYSA-N 339.744 4.638 30 1 EJEF Cc1cc2c(cc1F)[C@](c1ccccc1C#N)(C1CCCCC1)NCC2 962375464 NOBSQDSERMQTRA-HSZRJFAPSA-N 348.465 4.975 30 1 EJEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 2356497561 ROVGZAWFACYCSP-UHOSZYNNSA-N 328.452 4.558 30 1 EJEF N#Cc1cccc(-c2nc(NCc3cccs3)c3ccccc3n2)c1 4266495 MXRRRHLOBKCNDG-UHFFFAOYSA-N 342.427 4.842 30 1 EJEF CN1CCC/C1=N\CCSc1cn(C2CCCC2)c2ccccc12 26394751 GDAKMUMLYHFBRN-QZQOTICOSA-N 341.524 4.973 30 1 EJEF CO/N=C1\[C@H]2CCC[C@]1(C)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169337505 OZMYLBKOOZBDCH-TUNHZVJVSA-N 334.463 4.881 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587151926 IZQJTNZZTNUTPF-WDEREUQCSA-N 329.737 4.637 30 1 EJEF CCCCCC[C@H](CCCC(=O)NO)CCC(=O)Nc1ccccc1 1772596931 UXTNAVQCAAGECX-QGZVFWFLSA-N 348.487 4.668 30 1 EJEF Cc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2C)cc1 1857751773 WQBNABGTEMGVBW-XUTLUUPISA-N 342.472 4.669 30 1 EJEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](O)[C@H](OC(C)=O)C[C@]12C 38929254 NEEBXCYCZYWRJT-KNRBSUQSSA-N 346.511 4.820 30 1 EJEF biogenic,in-vitro CC1=C(Cc2cc(O)ccc2O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1=O 2356409485 KKXACEKAAPMYSG-TZIWHRDSSA-N 328.452 4.762 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=CCCC)[C@@H]2C 2356609888 OKQAGXZCICAILY-OQKHSGFDSA-N 330.468 4.782 30 1 EJEF CCCCCCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 84711735 UXQYKROESHBIKG-SDNWHVSQSA-N 340.419 4.953 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)O 238735116 QYCOHMYDSOZCQD-MEEBIBGOSA-N 334.456 4.661 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(C)noc1-c1ccccc1 587898109 FLDPLSSTJUQQIV-UHFFFAOYSA-N 337.806 4.906 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1CC#N 587913999 RYIWCCNEUGPDBE-UHFFFAOYSA-N 349.739 4.833 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=C/C(=N\O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1 96930102 DGZRCZIMESKXTB-HUVLEBCESA-N 345.483 4.711 30 1 EJEF N#Cc1cc2ccc(N3CCCCC3)cc2n2c1nc1ccccc12 169324036 AFWAUMVEGSSLOX-UHFFFAOYSA-N 326.403 4.503 30 1 EJEF C=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@]3(C)C(=O)OC)C[C@H]1CCC2=O 2356483534 NUOVUYJGGZJZBZ-SEONNTABSA-N 330.468 4.618 30 1 EJEF C=C1CC[C@H](C)[C@](C)(CC[C@@H](C)CC(=O)O)CC=CC=C1C(=O)OC 2356677296 OJNZPILJVMGXRY-KUDFPVQQSA-N 348.483 4.916 30 1 EJEF Cc1cccc(C)c1NC(=O)/N=C1\[C@H](C)[C@@H](c2ccccc2)CN1C 169315611 CMJXNISJIXBJGC-VLWKVARASA-N 335.451 4.599 30 1 EJEF N#Cc1cc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c2cc1C#N 587153628 VXNXFAJAUVRSCQ-UHFFFAOYSA-N 338.345 4.779 30 1 EJEF Cc1nc(-c2cccc(C(=O)c3coc4cc(C#N)ccc34)c2)cs1 587279887 SISWFPAYUMGSNM-UHFFFAOYSA-N 344.395 4.967 30 1 EJEF C=C(C)CC[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811775 HGBFNCJJVXMUEP-MEDUHNTESA-N 326.253 4.694 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1 587965725 PGISCQUIBXRYPL-HJWRWDBZSA-N 346.308 4.666 30 1 EJEF CCCCOc1ccccc1C(=O)/C=C/c1cc(OC)cc(OC)c1 27526841 YKYCIHHIRXKYEH-ZHACJKMWSA-N 340.419 4.779 30 1 EJEF O=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F 96270393 XGXBPJNMEMVRKQ-UHFFFAOYSA-N 337.177 4.550 30 1 EJEF N#Cc1ccccc1N[C@@H](C#N)c1ccccc1OCc1ccccc1 103260313 CQCMHDHLQSRMLR-NRFANRHFSA-N 339.398 4.814 30 1 EJEF C[C@@H](Oc1ccc(F)cc1Cl)C(=O)c1coc2cc(C#N)ccc12 587279000 YQQDDDMHOJFGKR-SNVBAGLBSA-N 343.741 4.747 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1C1=C(Cl)[C@H](C=O)CCC1 963257080 GUABBRMLAYIILB-PTSWNOGYSA-N 331.887 4.876 30 1 EJEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@@]21C 2356307786 SGQKAJDGWMDIOH-HVYLEUSISA-N 328.496 4.970 30 1 EJEF CC(N[C@H](C)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356736663 FTBDZFXCBOAPHD-UCNPGKDESA-N 327.512 4.556 30 1 EJEF CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](CC)C[C@@]21C 13651851 DJPOKAQXHFXPIP-UAFBXGQESA-N 338.491 4.639 30 1 EJEF N#Cc1cc(C(=O)c2ccc(F)cc2)n2c1ccc1c(Cl)cccc12 40956252 UEBRZJDAAKBZOA-UHFFFAOYSA-N 348.764 4.988 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)s1 103931297 CYQDXEMQPCIQRB-CQGUWYRNSA-N 345.464 4.682 30 1 EJEF Cc1cc(C)cc(OCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587564590 LZEIXTVFQPDYFM-UHFFFAOYSA-N 345.324 4.649 30 1 EJEF C#C[C@@H](O)C=CCCCCCCCCCCC=C[C@H](C#C)OC(C)=O 2356335928 HEFOAGVZRBHVPE-YADHBBJMSA-N 344.495 4.559 30 1 EJEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CCCO 2356410607 PYCBRPGRHHQNSQ-OALUTQOASA-N 344.536 4.912 30 1 EJEF C=C1Oc2cc(O)c3c(=O)c4cc5ccccc5cc4[nH]c3c2C1(C)C 26405048 AJDQXZNYJOVAHA-UHFFFAOYSA-N 343.382 4.724 30 1 EJEF C=C(C(=O)O)[C@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)C(C)=CC 2356470162 PZZAABXPYNOUPT-QZTJIDSGSA-N 332.440 4.588 30 1 EJEF O=C1c2ccccc2C(=NOCc2ccc(Cl)cc2)c2ccccc21 58603641 HRBLVJSDAGRMTB-UHFFFAOYSA-N 347.801 4.854 30 1 EJEF COc1ccc(CSC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1 299827422 JARCILOJWCANAG-MRXNPFEDSA-N 340.444 4.845 30 1 EJEF Cn1c2ccccc2c2ccc3c(c21)C(=O)C(c1ccccc1)=CC3=O 1634941 AEUYMLBXPGCLDR-UHFFFAOYSA-N 337.378 4.794 30 1 EJEF COc1ccc(/N=C(\Nc2ccccc2)c2ccc(OC)cc2)cc1 96914214 LKNXRENIKDWIBQ-UHFFFAOYSA-N 332.403 4.894 30 1 EJEF Cc1cc(=NN=Cc2ccccc2F)c2cc(C(F)(F)F)ccc2[nH]1 299809109 FEKJKWOJUPDOHW-UHFFFAOYSA-N 347.315 4.569 30 1 EJEF C=C(C)COc1cccc(-c2c(O)[nH]c3cc(Cl)ccc3c2=O)c1 13775728 BWFLFWCJICIGDQ-UHFFFAOYSA-N 341.794 4.509 30 1 EJEF C=C(c1ccc(C)c(O)c1O)[C@H](CC=C(C)C)OC(=O)/C(C)=C\C 49051452 SCWFHGJMMYKSLU-FUIJVIPGSA-N 330.424 4.654 30 1 EJEF biogenic,in-vitro O=C1CCCCCCCCCC/C(=N/OCc2ccccc2)CCN1 103209272 VASFWECVSJIYNP-ATJXCDBQSA-N 344.499 4.980 30 1 EJEF C=CCc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587534647 WYCGFEBTPBVVGV-OAQYLSRUSA-N 334.415 4.706 30 1 EJEF C#CCCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](C)[C@@H]1O 15274106 XQMNRPUXUUOJTM-VMNXEWPISA-N 334.500 4.924 30 1 EJEF COc1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1 95592854 SNKXGNSZYQSDIB-RCCKNPSSSA-N 330.383 4.824 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587192372 ZTPDKXXDVBMHLE-SECBINFHSA-N 349.287 4.732 30 1 EJEF CC(=O)n1ccc2cc(/C=C3\CCc4ccc(F)cc4C3=O)ccc21 1772622951 JYHGCUJDMKLYDY-GZTJUZNOSA-N 333.362 4.653 30 1 EJEF C[C@@H]1c2c(-c3ccncc3)c(-c3ccccc3C#N)nn2CC1(C)C 1857773450 BTRCSEWMUACLSF-CQSZACIVSA-N 328.419 4.627 30 1 EJEF Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1N 53297671 MXEYPKJSVNGORN-UHFFFAOYSA-N 344.418 4.875 30 1 EJEF C#CCC1(c2nc3cc(Br)cc(F)c3[nH]2)CCCCC1 586877859 SLXFGPBOZJBPPV-UHFFFAOYSA-N 335.220 4.690 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc2cccc(Cl)c2c1 587910222 PLEXKCLDXLIPLI-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=CC(C)(C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587954275 MIZXYEJBSDUBNQ-UHFFFAOYSA-N 333.151 4.808 30 1 EJEF Cc1ccn2cc(-c3ccc(C#CCCN4CCCCC4)cc3)nc2c1 13819588 CJYUIOKVVRRMHP-UHFFFAOYSA-N 343.474 4.537 30 1 EJEF C[C@H](c1ccc(OCc2ccccc2)cc1)N(O)C(=O)c1ccccc1 29571193 OLPFVKSFFVYYIY-QGZVFWFLSA-N 347.414 4.858 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(CC)[C@@H]2C1 38148157 RNLWFDRAYXSZPJ-OXJNMPFZSA-N 344.499 4.999 30 1 EJEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4ccccc4)nn23)c1 74385975 KWOUAYZMFUUEBF-UHFFFAOYSA-N 328.375 4.671 30 1 EJEF COc1ccc(C(=O)/C=C/c2cccs2)c2c1C=CC(C)(C)O2 84705965 WHPAPKWHODKJRQ-SOFGYWHQSA-N 326.417 4.837 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)cc1Cl 587900824 QSQZWSJNRBZDJU-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF N=c1c2c([nH]c3ccccc13)CC/C(=C\c1ccc(Cl)cc1)C2=O 1857767441 MNRYGTOFZYYSRL-ACCUITESSA-N 334.806 4.513 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccsc1 17532806 IAIVFWNFFOJTLT-XIGQLOAZSA-N 345.464 4.756 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3C(C)C)C[C@H]1O 28568529 MQNOLTBGDJSXLU-JWXYHLCUSA-N 330.512 4.783 30 1 EJEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncn2)c(C)c1 95572427 AZVQNYQOIGFEEE-UHFFFAOYSA-N 330.391 4.809 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2cc(Oc3ccc(N)cc3)ccc2[nH]1 587157754 FXGPUUCPQGDWBM-UHFFFAOYSA-N 344.349 4.615 30 1 EJEF CC#CCCCCCCCc1nc2ccc(Br)c(O)c2[nH]1 587956437 BXTQXPBSBQSSIQ-UHFFFAOYSA-N 349.272 4.937 30 1 EJEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@@]3(C)C(C)(C)CCC[C@@]23C)C1=O 2356713284 DHCQWINWRQDPJJ-SFTDATJTSA-N 328.452 4.695 30 1 EJEF C=C[C@@]1(C)CC[C@H]2[C@@](O)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1 85946995 HGSFOOAJVMTDQR-PXDFHXHNSA-N 348.527 4.878 30 1 EJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238764377 BVQWLNLTCUTXBO-VRRQFBSDSA-N 334.500 4.656 30 1 EJEF Fc1cc(C(F)(F)F)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1 587107479 APKLUKAQPQXHQK-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2cccc(F)c2)CCC1=O 34633816 QSROZUUOXPPUOM-QFIPXVFZSA-N 346.405 4.624 30 1 EJEF CC1(C)[C@@H](CC#N)[C@@H]1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503703 HUFVMVKWORZAGY-SPEDKVCISA-N 337.463 4.865 30 1 EJEF Cc1ccc([C@]2([C@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587505391 KPICRHZVCPNNGT-IRLDBZIGSA-N 349.405 4.596 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]12C 2356434721 BYEVUJCRIPNIBY-JEWKRKLYSA-N 332.484 4.554 30 1 EJEF C=CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 13671480 DTURZMVAUNBLMV-OIELIUQCSA-N 330.512 4.905 30 1 EJEF N#C[C@H](c1cccc(C(F)(F)F)n1)c1ccccc1OC(F)(F)F 95873028 WZMJWMPATACFOT-JTQLQIEISA-N 346.230 4.654 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3ccc(Br)c(F)c3[nH]2)c1 587188331 PTSZWZGUTGISHW-SECBINFHSA-N 344.187 4.759 30 1 EJEF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(c3ccc(C#N)cc3)CC1)O2 587385263 BNMJKKVEJPSRAQ-UHFFFAOYSA-N 346.430 4.511 30 1 EJEF C[C@]1(Cc2ccco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963199562 YOKGJHGTXDJUMJ-PKTZIBPZSA-N 342.442 4.860 30 1 EJEF O=C1C=CC(=O)c2c(Sc3ccc(Br)cc3)cccc21 1857554948 YNNGMAIRWBNJND-UHFFFAOYSA-N 345.217 4.536 30 1 EJEF C/C(=N\Nc1nc(-c2cccc(Cl)c2)cs1)c1cccnc1 1857754237 FCYYKHLQWCJZOD-RGVLZGJSSA-N 328.828 4.695 30 1 EJEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](OC(=O)C(C)=CC)C(C)=C2C1 2356657558 KQTJETBRNLVDJJ-MMOPVJDHSA-N 346.467 4.510 30 1 EJEF COc1cccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)c1OC 36388340 PNQLCXGKRCRCEN-CQSZACIVSA-N 342.822 4.887 30 3 EJEF COc1cc2ncc(C#N)c(Nc3cccc(C(C)C)c3)c2cc1OC 13812968 AMKUXKLKCBIHIX-UHFFFAOYSA-N 347.418 4.991 30 1 EJEF C=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@@H]2CC[C@H]1C 238763394 FKEHBVIANKGSMS-ZIKUCTJESA-N 334.500 4.656 30 1 EJEF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587167988 CAFWBQMFVDSSQZ-SECBINFHSA-N 349.287 4.732 30 1 EJEF CC[C@H](S)[C@H](C)[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587844073 LUYQBFGKDKOUPL-RKFNOURISA-N 346.309 4.508 30 1 EJEF CC=CC1=CC2=CC(=O)[C@]3(C)O[C@](CCCCC)(OC)C[C@@H]3C2=CO1 2356436276 HDEPPKKHVHQOFH-NRSPTQNISA-N 344.451 4.588 30 1 EJEF CC=C1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@@]12C 2356719284 UEXMYUKBZWZWNP-QJTUZBMSSA-N 329.528 4.742 30 1 EJEF CCC(C)(C)N/C(=N\O)c1ccnc(Oc2cccc(C(C)C)c2)c1 72180223 ZQOHRYWIFOPBMV-UHFFFAOYSA-N 341.455 4.911 30 1 EJEF CO/N=C1\[C@H]2CCC[C@@]1(C)[C@@H](c1ccccc1)N[C@H]2c1ccccc1 102040358 OZMYLBKOOZBDCH-JVWYVRIFSA-N 334.463 4.881 30 1 EJEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(F)c(Cl)c12 587630781 PIAYWSCKCSVCOK-UHFFFAOYSA-N 342.757 4.676 30 1 EJEF Cc1cc(Cl)ccc1O[C@@H](C)C(=O)c1coc2cc(C#N)ccc12 587278011 KCFUHOYYVCXADA-LBPRGKRZSA-N 339.778 4.917 30 1 EJEF CC1(C)[C@H](CC#N)[C@H]1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503701 HUFVMVKWORZAGY-HMFYCAOWSA-N 337.463 4.865 30 1 EJEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC(=O)OC 2356648898 SIICCOSLUNHIQW-XBMBCQEMSA-N 336.516 4.735 30 1 EJEF C=C1CC[C@H]2[C@@H](CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@@H]1CC=O 6482502 JFJLQXKXXUUAPP-QPNVGHEYSA-N 332.484 4.554 30 1 EJEF C[C@H](/N=C(\S)Nc1ccc(Nc2ccccc2)nc1)C(C)(C)C 13600648 MBGOJADQHARAQR-ZDUSSCGKSA-N 328.485 4.958 30 1 EJEF CCN(CC)CC#CCCC1(c2ccccc2)SCCCS1 13821801 NGLLTVWEXKGYKW-UHFFFAOYSA-N 333.566 4.835 30 1 EJEF C=CCN(C)[C@@H](C)CC(c1ccccc1)(c1ccccc1)[C@H](O)CC 28004671 HXWBPTAZQDKQKI-SIKLNZKXSA-N 337.507 4.640 30 1 EJEF in-vivo C=CCN(C)[C@@H](C)CC(c1ccccc1)(c1ccccc1)[C@@H](O)CC 28004676 HXWBPTAZQDKQKI-UGKGYDQZSA-N 337.507 4.640 30 1 EJEF in-vivo CCCCCCCCCCCC=C(C(=O)OCC)C(=O)OCC 72172087 GKXISESEKHAPIF-UHFFFAOYSA-N 326.477 4.960 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2c(Cl)cnc(Cl)c2[nH]1 587066716 GLUIMZMDWRDZSH-UHFFFAOYSA-N 336.609 4.626 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1cc(C)ccc1C 587903367 PPTYEUWLHNHXBY-UHFFFAOYSA-N 348.833 4.822 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(OC(F)F)c(F)c1 587914856 ICKRALICKNWONB-UHFFFAOYSA-N 344.691 4.628 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(F)c(F)c(C)c(F)c1F 587915248 MQHCKHFVYAFLSE-UHFFFAOYSA-N 342.719 4.808 30 1 EJEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]2OC 2356332052 ZUSLUFQEEHEEBP-GOLQWDRCSA-N 346.511 4.920 30 1 EJEF OCCCCC#Cc1ccccc1C#Cc1ccccc1C(F)(F)F 28648756 WNTFVUOLHLHQBE-UHFFFAOYSA-N 342.360 4.619 30 1 EJEF CC1(C)C/C(=N\O)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)N1 71329253 IYODNHMEDVODPU-ZVHZXABRSA-N 341.361 4.886 30 1 EJEF CC(=O)OC/C(=C/c1ccc(Cl)cc1Cl)C(=O)c1ccccc1 103275466 LALRWVGJTZOHLK-DHDCSXOGSA-N 349.213 4.823 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(C(F)(F)F)cc2[nH]1 587066499 CNDWBSAGJANDBW-UHFFFAOYSA-N 334.728 4.943 30 1 EJEF N#Cc1cc(Br)c2[nH]c(CCCCCCN=[N+]=[N-])nc2c1 587260648 XVYIOYRWNYCJIS-UHFFFAOYSA-N 347.220 4.610 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(OC(F)(F)F)c1 587914675 LHXXDUIMTKJYCX-UHFFFAOYSA-N 344.691 4.786 30 1 EJEF COC(=O)C=C(C)C[C@]12O[C@]1(C)[C@H](C)CCC1=C2CCCC1(C)C 2356430132 HHMJJGKANWXBHH-IPHXSNPTSA-N 332.484 4.960 30 1 EJEF C=C[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@@H](C)[C@@]12C 2356645709 BTOWBGAONBSYQM-MILWHRDMSA-N 330.424 4.633 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC=C(C)C(=O)O 2356729554 RCGJFGZCUCRYOJ-CPLUKWAASA-N 334.456 4.661 30 1 EJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@](C)(C(=C)C(=O)O)[C@@H]2CC(=O)OC)C1 2356801876 RSQAHRLFFHBGQJ-CULFCCOHSA-N 348.483 4.605 30 1 EJEF C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@@H](C)CC(=O)O)[C@]1(C)CCC(=O)O 15251976 QWRPJDGRCGZWSK-HSSOGYSNSA-N 336.472 4.907 30 1 EJEF biogenic O=C(/C=C/c1ccc(O)cc1)c1ccc(OCc2ccccc2)cc1O 28641982 NHZSHQQGZIMWIQ-MDWZMJQESA-N 346.382 4.573 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C(C)(C)C)nc2ccccn12 587912201 IGDMMNXKJNRBSA-UHFFFAOYSA-N 338.838 4.694 30 1 EJEF N#Cc1cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c2cc1C#N 587027252 SSTRBSMEEURHRI-UHFFFAOYSA-N 326.384 4.702 30 1 EJEF N#Cc1ccc(-c2csc(-c3ccc(C(F)(F)F)nc3)n2)cc1 587921772 YDDFLVWEIGFDBS-UHFFFAOYSA-N 331.322 4.763 30 1 EJEF N#Cc1ccccc1Cn1cc(CNc2cccnc2)c2ccccc21 1772650730 LABKMHIKGBWWBI-UHFFFAOYSA-N 338.414 4.568 30 1 EJEF Cc1ccc2c(c1)C=C/C(=C/C=C1/C=CC(=O)c3ncccc31)N2C 38167709 OCZQEOWNYSRLIQ-JCPSWACYSA-N 326.399 4.573 30 1 EJEF C=CCNC(=O)[C@@H]1C(=C)C(=O)O[C@H]1CCCCCCCCCCCC 43463045 FQBKRTRITONTKP-RBUKOAKNSA-N 349.515 4.697 30 1 EJEF C/C1=C\CC[C@@]2(CO2)[C@@H]2CC(C)(C)[C@@H]2[C@@H](OC(=O)c2ccccc2)C1 238781244 CCXQWNMYLBGSBL-JCEBQHPTSA-N 340.463 4.774 30 1 EJEF COc1ccc(/C=C2\CCC/C(=C\c3cccc(F)c3)C2=O)cc1O 299831229 AWDRLHQNTBBHEK-OTYYAQKOSA-N 338.378 4.760 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(C)cc(C)c1)CC2=O 587468820 KBCQBEHZTWHUMH-JOCHJYFZSA-N 349.430 4.736 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(CC)cc1)CC2=O 587469993 RMDFHOKXMVYRMM-QFIPXVFZSA-N 349.430 4.681 30 1 EJEF CCCCCCCOc1cccc([C@H]2NCCc3ccc(O)cc32)c1 963340768 IBEVCKMGMZXYNG-JOCHJYFZSA-N 339.479 4.977 30 1 EJEF C=C1C=C(C)[C@H](CC)OC(=O)[C@@H](C)C(=O)c2coc(c2)C[C@@H](C)C1 2356802027 QZEAEYFGWKFQKZ-YEWWUXTCSA-N 330.424 4.505 30 1 EJEF C=C(Br)COc1ccc2c(oc(=O)c3ccccc32)c1C 45495677 GGTNLZBSSNHXRY-UHFFFAOYSA-N 345.192 4.542 30 1 EJEF in-vivo COc1cccc(/C=C2\CCC/C(=C\c3ccccc3[N+](=O)[O-])C2=O)c1 73280346 UTSKZGLZEVQOCH-NXGXIAAHSA-N 349.386 4.823 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 85991759 QYCOHMYDSOZCQD-VFKWDGSMSA-N 334.456 4.661 30 1 EJEF in-man CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@H]3[C@@H]21 100054455 VSQGBNUBIDZRPJ-TVLKCDEOSA-N 330.468 4.947 30 1 EJEF world C=C1[C@@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)CC[C@@]12C 238771524 IERFJNYLIMUXLR-IUNQSZEASA-N 334.500 4.656 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2cc(OCc3ccccc3)ccc2[nH]1 587157727 FINOKYLDDMMLQL-UHFFFAOYSA-N 343.361 4.820 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2ccccc2)nc1 587907458 ABVGSYZYOPVOTC-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(F)ccc(Cl)c1F 587916401 KLZFOWYSANZLNY-UHFFFAOYSA-N 327.157 4.874 30 1 EJEF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587952305 OOLFRRDEGASACA-GYSYKLTISA-N 332.835 4.529 30 1 EJEF COC(=O)C=C(C)C[C@]12O[C@]1(C)[C@@H](C)CCC1=C2CCCC1(C)C 2356430133 HHMJJGKANWXBHH-IWMITWMQSA-N 332.484 4.960 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCCc4ccccc4)C3)c2c1 64454062 BEWBVHFXPZGUFG-OALUTQOASA-N 329.447 4.508 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H](NCCc4ccccc4)C3)c2c1 64454064 BEWBVHFXPZGUFG-RTBURBONSA-N 329.447 4.508 30 1 EJEF N#CCN1[C@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1 103301411 QRPMXPBREKNPET-ZRZAMGCNSA-N 332.491 4.999 30 1 EJEF COc1cccc(-c2cc(F)cc(-c3nc4ccc(C#N)cc4[nH]3)c2)c1 587160572 WVOKTYWHMJCSGY-UHFFFAOYSA-N 343.361 4.916 30 1 EJEF CCCN[C@H](C)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901697 NUIKMMINIXGIBX-OAHLLOKOSA-N 327.855 4.809 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1 587951739 ZEZXQKVEBOLWOA-UHFFFAOYSA-N 341.842 4.573 30 1 EJEF COc1cccc2c(N/N=C/c3ccnc4ccccc34)cc(C)nc12 43061726 GAQIMKPISLALSA-YDZHTSKRSA-N 342.402 4.546 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)c(Cl)c1 587903823 QJNBTUJVRTYXSV-UHFFFAOYSA-N 327.594 4.761 30 1 EJEF CC(C)CCNc1c(C#N)c2nc3ccccc3n2c2ccccc12 1772630259 MAXLBWIQEBHVOU-UHFFFAOYSA-N 328.419 4.970 30 1 EJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 33844246 BJANWPXNKOLWEW-HJHQSEEFSA-N 334.500 4.657 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c2c1 587528439 ZOGUTZPKKQQTIB-OAQYLSRUSA-N 342.398 4.625 30 1 EJEF CC[C@H](S)[C@H](C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587844070 LUYQBFGKDKOUPL-GNKXVXNISA-N 346.309 4.508 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=CCCC)[C@@H]2C 2356609886 OKQAGXZCICAILY-HRDWYUFVSA-N 330.468 4.782 30 1 EJEF C=C1C[C@H](CCCCCCCCCc2cccc(O)c2O)OC1=O 29407249 SKCQGHHJJUEPFL-KRWDZBQOSA-N 332.440 4.633 30 1 EJEF in-vitro CCCCCCc1ncncc1C#Cc1cc(Cl)ccc1OC 587902926 FGBDDTSDBOIQSO-UHFFFAOYSA-N 328.843 4.661 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(F)c1Cl 587915902 ZYRVLVFIRPJEHV-UHFFFAOYSA-N 331.120 4.819 30 1 EJEF CC1(C)CC(=O)C=C(c2ccc(-c3cnc4ccccc4c3)cc2)C1=O 61921075 OFVYGCLVPWTVFS-UHFFFAOYSA-N 341.410 4.853 30 3 EJEF CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccccc2)=C1O 101709438 NUCABUUJPSPOEG-WSDLNYQXSA-N 347.370 4.636 30 1 EJEF C#CCCCCOc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 103270409 UNIGFONODZDSDA-UHFFFAOYSA-N 348.398 4.651 30 1 EJEF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@@H](C=O)C1 587208440 WKYNZBMFUWRXCL-CYBMUJFWSA-N 341.410 4.701 30 1 EJEF C#CCCOc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587520959 GRJOVYKGWLZDKQ-QFIPXVFZSA-N 346.426 4.674 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1C#N 587914134 ZSBAAOSEZIJBIB-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF C#CCN[C@H]1CCc2c(SCc3ccc(Cl)cc3)cccc21 1857554766 UQPXWVLDBXSRJX-SFHVURJKSA-N 327.880 4.842 30 1 EJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356404871 ZPIMNSSFJAWUGM-XKGFGPFHSA-N 334.500 4.656 30 1 EJEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23C=CC(=O)C[C@H]2CC[C@@H]13 13558976 YZBSLZRJCVEJEA-BPMCRWTASA-N 328.496 4.515 30 1 EJEF Cc1cccc(C)c1NC(=O)/N=C1\[C@@H](C)[C@H](c2ccccc2)CN1C 169315612 CMJXNISJIXBJGC-RLKXQLGISA-N 335.451 4.599 30 1 EJEF COc1ccc(/C=C/C(=O)c2coc3ccc(Cl)cc23)cc1OC 587276816 WOHCHHUUQUTAEK-ZZXKWVIFSA-N 342.778 5.000 30 1 EJEF CCN(CC)c1ccc(/C=N/c2c(-c3ccccc3)noc2C)c(O)c1 1857541584 MILOZHNFGMGHCE-HYARGMPZSA-N 349.434 4.952 30 1 EJEF CCCCCCC=CCCCC[C@H](CCN)C[C@@H](C(=O)O)[C@H](C)O 2356322660 WRUCFUNVMYXLNX-IPMKNSEASA-N 341.536 4.510 30 1 EJEF CCCCCCCCCCCCCC(=O)NC[C@H](O)c1cccnc1 95580047 QZGWUGYARDQJHW-FQEVSTJZSA-N 348.531 4.932 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1C(F)F 587915275 UMOCPNLBPRRHMO-UHFFFAOYSA-N 328.145 4.734 30 1 EJEF C=CC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 13649412 GNMKVERNGUHLNS-WJONBXBPSA-N 330.512 4.905 30 1 EJEF C=CCc1cc(/C=C/C(=O)/C=C/c2cc(F)ccc2F)ccc1OC 103267819 XNYGRUSDLFENSW-FWMCCXIMSA-N 340.369 4.998 30 1 EJEF C=C1CC[C@H]2[C@@H](COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 238741256 PWYIITFCWUJCMR-DDZXFPHNSA-N 348.483 4.749 30 1 EJEF Cc1cc(C)cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587506955 PEIVMDZOPUCDFI-HSZRJFAPSA-N 345.442 4.957 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](N)c1ccccc1 587901762 RCDJOXHJCPEZFU-QFIPXVFZSA-N 347.845 4.797 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](O)c2ccccc2)c1 587904241 GCTLWJUCIMUKON-JOCHJYFZSA-N 348.829 4.830 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1 587916326 HQLBTLGXSQMRBE-UHFFFAOYSA-N 339.591 4.650 30 1 EJEF COc1ccc([C@H](c2ccccc2)c2nc3cccc(C#N)c3[nH]2)cc1 587935291 HQHSJVKJIFKZJQ-FQEVSTJZSA-N 339.398 4.623 30 1 EJEF CCCCCCCCn1cc(C(=O)O)c(=O)c2cc3c(cc21)CCC3 1857560205 VBIJBEDDZILWCC-UHFFFAOYSA-N 341.451 4.549 30 1 EJEF C=C1CC[C@@H]2[C@H](C=C[C@](C)(O)CC[C@H]1OC(C)=O)CC[C@@H]2C(C)C 2356333890 XBAFJMNDOVYNFK-QSUVIHHLSA-N 334.500 4.654 30 1 EJEF C=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 33844244 BJANWPXNKOLWEW-DCBBJRSWSA-N 334.500 4.657 30 1 EJEF N#C[C@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)C(=O)NC12CCCCC2 73197041 FBEUQQMEAPWEGB-JTQLQIEISA-N 348.233 4.528 30 1 EJEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@H]1c1ccccc1 299861033 HNCWODSMTUGLKD-OAQYLSRUSA-N 326.399 4.752 30 1 EJEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12 587633845 OCWDDGDXASFLMG-UHFFFAOYSA-N 345.189 4.799 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC 2356471484 XWQGXSOXZHQUNY-ZUHHCLADSA-N 334.500 4.952 30 1 EJEF C=C[C@@]1(C)CCC2=C(CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@@]23C)C1=O 5812283 HLGUIVUGCQPCHH-FIRPJDEBSA-N 330.468 4.618 30 1 EJEF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C/C1=N\O)C2 6040410 VAPPWLUSZRLUPV-AKWMADHGSA-N 333.472 4.704 30 1 EJEF Fc1cccc(Cl)c1-c1nc(-c2ccc(C#CC3CC3)nc2)c[nH]1 64559862 CZDVSCANKVVKTB-UHFFFAOYSA-N 337.785 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(-c2cccnc2)ccc1OC 587901090 VGULLYSLLHDMOP-UHFFFAOYSA-N 349.817 4.819 30 1 EJEF C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1sc(C)nc1C 1772589991 DJCWKDMNWTZDFC-KEBDBYFISA-N 346.456 4.859 30 1 EJEF CCCC[C@H]1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21 13606436 TXAANYYETSURKP-AWEZNQCLSA-N 332.403 4.879 30 1 EJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 211243200 UEXMYUKBZWZWNP-BHORLUIVSA-N 329.528 4.742 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cc(Br)cc(F)c3[nH]2)c1 587187274 FSNFCNKNTNHMLU-SECBINFHSA-N 344.187 4.759 30 1 EJEF O=C1c2ccccc2-c2cc(C#Cc3ccccc3)nc3cccc1c23 587205909 HMBIBZGCHJJJKA-UHFFFAOYSA-N 331.374 4.846 30 1 EJEF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587950388 AEZYFTHOOIXMJS-ZDUSSCGKSA-N 338.370 4.599 30 1 EJEF C#C[C@@]1(CCc2ccccc2)c2ccsc2CCN1Cc1ccco1 962705076 JPWNWEDXYIHQGQ-JOCHJYFZSA-N 347.483 4.861 30 1 EJEF C=C1CC[C@H]([C@H](C)CC[C@H](O)C(C)(C)Cl)[C@H](O)[C@@H]2C(C)=CC[C@H]12 2356454551 PEOMURHAYCFSHU-YWWSTOQWSA-N 340.935 4.691 30 1 EJEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@@H](O)[C@H]2OC(C)=O 2356493761 FPZREOJWFRYKQC-VHIIPZARSA-N 346.511 4.798 30 1 EJEF C/C=C(/C)C(=O)C[C@@H]1C[C@H](C)[C@@]2(C)Cc3c(C)coc3[C@H](O)[C@H]2C1 238775611 JPCWILYMYBDXDZ-RZAWNBQTSA-N 330.468 4.772 30 1 EJEF C=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@@H](C)CC)[C@H]2C 2356697203 MXUUQNKLLFJJGH-XFSCSUFISA-N 340.463 4.724 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2cccc(F)c2)CCC1=O 34633815 QSROZUUOXPPUOM-JOCHJYFZSA-N 346.405 4.624 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)OC 238770316 AKIRMBMADXTLAC-ANIHCUPOSA-N 348.483 4.749 30 1 EJEF C=CCc1cccc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587229460 GUWULUQKFYLVSZ-UHFFFAOYSA-N 340.430 4.966 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C(C)=C\C(=O)O 100781141 QYCOHMYDSOZCQD-CYMPCSESSA-N 334.456 4.661 30 1 EJEF endogenous,in-man N#Cc1cc(Cl)c2[nH]c(Cc3ccccc3C(F)(F)F)nc2c1 587098081 NAMKJFHFDYFBNN-UHFFFAOYSA-N 335.716 4.698 30 1 EJEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587529696 BDKRQDPOPOMKRT-FQEVSTJZSA-N 337.444 4.710 30 1 EJEF CCOC(OCC)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901659 MGSDBOXUBZNGPP-UHFFFAOYSA-N 344.838 4.820 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccsc1Br 587918629 BFQYPDULLBYJDD-UHFFFAOYSA-N 341.657 4.767 30 1 EJEF C=CCc1ccc(OC)c(-c2cc(COCc3ccccc3)on2)c1 1857561092 XVYRNMYGUYNGKS-UHFFFAOYSA-N 335.403 4.796 30 1 EJEF C=C1[C@@H](CC(=O)OCc2cccc(Oc3ccccc3)c2)C1(F)F 26638050 KALLLJPNMBEBCX-QGZVFWFLSA-N 330.330 4.734 30 1 EJEF C=CCSC(=S)NCCOc1ccc(Oc2ccccc2)cc1 27311372 LYYGRTJBNTUYKK-UHFFFAOYSA-N 345.489 4.651 30 1 EJEF CCCCCc1cc2c(Cc3ccc(C#N)cc3)cccc2[nH]c1=N 473118044 KLBGJSXKNBFJOR-UHFFFAOYSA-N 329.447 4.843 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1 587904193 FEWKUTIXWYFGTH-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)C=C[C@H]2CC[C@@H]13 118919968 NQZXXXBLNLVSLI-QNXFWJTGSA-N 328.496 4.515 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC=O 2356565435 WPQMVASLVXEISM-OJVCSNARSA-N 334.500 4.944 30 1 EJEF Cn1c2ccccc2c2cc(-c3ccccc3)c3c(c21)C(=O)C=CC3=O 1630774 WLMXMMYUNSNZSZ-UHFFFAOYSA-N 337.378 4.934 30 1 EJEF CCNC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 28948308 CQEMXYWQDIDCND-JZJYNLBNSA-N 349.569 4.767 30 1 EJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(O)C1=O 42877167 VANVRUQTXGDQDJ-NUATZEMDSA-N 344.451 4.581 30 1 EJEF biogenic C=CCN1C(=O)N[C@@](CCCCCCC)(c2cccc(Cl)c2)C1=O 84688530 GDAYZGMGWSYQGR-IBGZPJMESA-N 348.874 4.634 30 1 EJEF CCCCCCCCCCCCCC(=O)N1CCC[N+](C)(C)CC1 95595510 SEFLLPAGYUMHLH-UHFFFAOYSA-N 339.588 4.996 30 1 EJEF C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)[C@@]2(C)CO 238755606 VIEYELGGWFALEF-OLSYMJIUSA-N 346.511 4.822 30 1 EJEF C[C@](O)(c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)(F)F 587629882 MIDPDKKOESTTHE-JTQLQIEISA-N 349.633 4.749 30 1 EJEF C(#CC1CCCCC1)c1ccc2c(c1)COc1c3ccccc3nn1-2 13657623 KLZOZBKQNAFRLG-UHFFFAOYSA-N 328.415 4.850 30 3 EJEF Cc1c/c(=N\N=C\c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2[nH]1 84854146 UMBKSFIZISBPEF-AUEPDCJTSA-N 347.315 4.569 30 1 EJEF COc1cc(/C=C/C(=O)/C=C/c2ccc(C(F)(F)F)cc2)ccc1O 142531744 JTJSLCFIJHPPDF-LUZURFALSA-N 348.320 4.715 30 1 EJEF C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238732525 GLMNKLXXGBPXRH-PMXSJFBMSA-N 334.500 4.800 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1 587967056 KLMYZBODEMIDPG-VOTSOKGWSA-N 348.299 4.925 30 1 EJEF N#CC[C@]1(c2cc3ccccc3o2)c2ccc(F)cc2C[C@@H]2CCCN21 963087599 DBQOYISPYCVLJZ-PGRDOPGGSA-N 346.405 4.750 30 1 EJEF C=C1CC[C@H](C)[C@](C)(C[C@@H](O)c2ccoc2)CC=CC=C1C(=O)O 2356571814 DVFCOWIDQYRUIF-CVAIRZPRSA-N 330.424 4.653 30 1 EJEF CNc1nc(C)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)s1 71296088 JPIHSLFKWSZWBK-GQCTYLIASA-N 327.236 4.696 30 1 EJEF C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CC(=O)C[C@]21C 238758983 MMAZRTXHPZQWSS-BJVGHDDPSA-N 330.468 4.640 30 1 EJEF C=C[C@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@H]2[C@H]1CCC[C@]2(C)C(=O)OC 238774416 CQVYLMHTMDRLFX-SBPVMYIFSA-N 332.484 4.672 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@@H](C[C@H](O)c2ccoc2)[C@@]1(C)CCC(=O)O 238788705 XDQQBHHMLJBEPY-DMUMMCEESA-N 332.440 4.733 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(F)c(Cl)cc3Cl)coc2c1 587278330 OTYGHVWCMZQGPJ-UHFFFAOYSA-N 334.133 4.981 30 1 EJEF Cc1ccccc1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587507084 RKKHECUOQOLEMO-JOCHJYFZSA-N 331.415 4.648 30 1 EJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)[C@@H](OC(C)=O)C[C@@H]1C3 685935693 MLIIAAXHUGQHCG-VCKWYOSGSA-N 346.511 4.632 30 1 EJEF biogenic,in-vitro COc1ccc(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1OC 40767201 RUDVXNBRAYSKEY-FMIVXFBMSA-N 348.398 4.762 30 1 EJEF in-vivo C=CCC[C@@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813024 MOBDKWKJCIWJAM-MEDUHNTESA-N 326.253 4.694 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@H](C)CCC=C(C)C 2356671397 YDSMAAMREUSOON-FMKPAKJESA-N 330.468 4.784 30 1 EJEF Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)[C@@H]3CC[C@@H]2N3C)c1 101542631 TVTUZJOOHPRPGA-KXSHQAFDSA-N 343.470 4.816 30 1 EJEF O=C(/C=C(O)/C=C/c1ccc(F)c(F)c1)/C=C/c1ccc(F)c(F)c1 103231099 YANHRVHOFBMODG-XVVYLEPSSA-N 348.295 4.981 30 1 EJEF Cc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccc1 6632717 QZODXFBGNSBQRJ-UHFFFAOYSA-N 345.471 4.734 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccs2)/C1=C(\O)OC(C)C 19798971 WTMARHGBLDWSET-PQMNFKMDSA-N 331.437 4.508 30 1 EJEF CCCN(CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(=O)C(C)C)C1 36433684 JCDCDGODETWPNZ-RWNPKEDZSA-N 334.504 4.697 30 1 EJEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@@]23C)C1 83923195 FROVHXPMLQWDOU-LWHBNQIPSA-N 345.527 4.622 30 1 EJEF in-vitro COc1ccc(Cl)cc1C#Cc1ccccc1-n1nc(C)cc1C 587903298 ZDCJAAXVLIYZBH-UHFFFAOYSA-N 336.822 4.551 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OCC1CC1 587917071 ZGRBAMJSSQPQBG-UHFFFAOYSA-N 330.786 4.676 30 1 EJEF CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)CCC1=NN1CCCCCC1 2356606867 HFPCWVLFBGBTIG-LAUBAEHRSA-N 332.532 4.906 30 1 EJEF CC1(C)CC(=O)C(/C=N/c2ccccc2C(=O)c2ccccc2)=C(O)C1 5130375 NOLMHGKTXYBUQG-OEAKJJBVSA-N 347.414 4.821 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 14952543 AZJPPZHRNFQRRE-YWQVJIEVSA-N 337.507 4.663 30 1 EJEF C=C[C@H]1CN(CC)CC[C@H]1CC(=C)C(=O)c1ccnc2ccccc12 84672190 ARGOERLUSQVVBM-ROUUACIJSA-N 334.463 4.508 30 1 EJEF C=CC[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1CC 95592902 ACMJXFZEBPATLZ-HSZRJFAPSA-N 343.450 4.908 30 1 EJEF C=CCc1c(C2CC2)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991561 OORXEGVITRODMQ-UHFFFAOYSA-N 327.383 4.758 30 1 EJEF O/N=C(\NC1CCCCC1)c1ccc(Oc2ccc(Cl)cc2)nc1 72183282 DWKWCNYEAPDNBH-UHFFFAOYSA-N 345.830 4.585 30 1 EJEF C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)COC(=O)c1ccncc1 222876659 GTMRNYMHQDANNN-SVFBPWRDSA-N 325.452 4.979 30 1 EJEF CC(C)(C)OC(=O)/C=C/C1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=O 473150537 MERRKBBALWEHIV-GPRPILCGSA-N 332.484 4.862 30 1 EJEF N#Cc1cccc2nc([C@H](Nc3ccccc3)c3ccccc3F)[nH]c12 587150759 SJNUTMJFAOSTPD-HXUWFJFHSA-N 342.377 4.775 30 1 EJEF C=CCOc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587522035 FUSAJENTPJQGGK-NRFANRHFSA-N 334.415 4.837 30 1 EJEF C=CCC[C@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587815297 ZZRVQUOPPKNZMU-BZNIZROVSA-N 326.253 4.694 30 1 EJEF CC(=O)OC[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356737544 BZOKWUURHSTMML-BGOZWBLRSA-N 344.495 4.698 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2cc(SC(F)(F)F)ccc2[nH]1 587158353 WSGSQSGHFXINNI-UHFFFAOYSA-N 337.301 4.853 30 1 EJEF Cc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(C#N)cccc12 1857563461 TXEQMHVGCQWNAE-UHFFFAOYSA-N 343.411 4.882 30 1 EJEF CCCCCCCCn1cc(CSc2ccccc2C(=O)O)nn1 1857616445 BISXSXFYPOWWNM-UHFFFAOYSA-N 347.484 4.629 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@]2(O)C(=O)C=C3C=CC[C@H]3[C@@H]2C=C1C 2356416790 GRTGLCHTLKJYRN-AQCRLBJHSA-N 342.479 4.638 30 1 EJEF CCCCCCN[C]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 2356865092 BBSVYNLMLCOKHK-UHFFFAOYSA-N 325.476 4.805 30 1 EJEF CCC(=O)c1cc(OCc2cccc(F)c2)ccc1OCCCC#N 28223152 PFKBZIJBXFAIRV-UHFFFAOYSA-N 341.382 4.680 30 1 EJEF N#Cc1ccc(Oc2ccc(Cc3ccncc3)cc2O)c(Cl)c1 29060804 KAOPBNQDJXXGHP-UHFFFAOYSA-N 336.778 4.695 30 1 EJEF COC(C)(C)/C1=C\[C@H]2O[C@]2(C)CC/C=C(/C)CC[C@H]2O[C@]2(C)CC1 169293024 MHCZPWKKJRTQEQ-QWYPIXJNSA-N 334.500 4.953 30 1 EJEF CCCN(CCC)C(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 1857609282 OXSTWJNSPJJYFO-CCEZHUSRSA-N 335.447 4.741 30 1 EJEF CC(=O)Nc1ccc(C2=CC(=O)C[C@H](c3ccc(Cl)cc3)C2)cc1 36388377 GDZYNGQPKQLJIF-MRXNPFEDSA-N 339.822 4.829 30 3 EJEF CCCCCCCC[n+]1c(N)n(Cc2ccccc2)c2ccccc21 43781170 SLSCICDYOCHLQM-UHFFFAOYSA-O 336.503 4.920 30 1 EJEF Cc1ccc(/C(=N/O)NCC(C)C)c(Oc2cccc(C(C)C)c2)n1 72185575 CSHWJGSOTHSOPP-UHFFFAOYSA-N 341.455 4.687 30 1 EJEF COc1ccc([C@H](/N=C2\CC[C@H](C(C)(C)C)CCN2)C2CC2)cc1 169326598 KZQXJQZBTAFPCW-FXAWDEMLSA-N 328.500 4.981 30 1 EJEF C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@@]1(C)O[C@@H]1CCc1ccoc1 198806758 AUEKROIOGGQZNX-LLUDDFSJSA-N 346.467 4.763 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C)c1 587899615 BAAMDNYSJXCKJH-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C#N)cc1Cl 587899668 BNPWXJALKXDMQE-UHFFFAOYSA-N 336.605 4.927 30 1 EJEF CCCCCCC=CC#CCCCCCC[C@@H]1C[C@@H](CO)OC1=O 2356416889 IWTONJRAUBPRDR-UXHICEINSA-N 334.500 4.781 30 1 EJEF C=CCCC=CC#CCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1O 2356505265 XVTXMBZTDMASHY-AABGKKOBSA-N 332.484 4.555 30 1 EJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356719282 UEXMYUKBZWZWNP-FYBFVCOOSA-N 329.528 4.742 30 1 EJEF COc1cc(OCC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1 14777841 IWBMROHTOJZYOJ-MDZDMXLPSA-N 338.403 4.642 30 1 EJEF Clc1ccc([C@@H](ON=C2C[C@@H]3CC[C@H](C2)N3)c2ccccc2)cc1 49126307 XSARJROKKWDIKL-NSHGMRRFSA-N 340.854 4.716 30 1 EJEF CC1=C(O)[C@@](C)(Cc2ccc(Oc3ccccc3)cc2)SC1=O 101126099 NIBFVINYNYYSDB-LJQANCHMSA-N 326.417 4.886 30 1 EJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(F)c1 103543582 ZOXSUMFQXXOKPH-GMQRBVGNSA-N 343.398 4.587 30 1 EJEF N#Cc1ccc(Cl)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587506514 NCNGOQKDHAXVOR-LJQANCHMSA-N 337.806 4.797 30 1 EJEF COc1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1 587913873 LXHMHWAIXKHTFX-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF CCOc1cccc(/C=N/c2ccccc2C(=O)c2ccccc2)c1O 1857756460 LGKUPHFLRQAZTR-HZHRSRAPSA-N 345.398 4.773 30 1 EJEF CC[C@H](C)CCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 101513536 RHBKMLLQJHQQDJ-NCJSADBTSA-N 337.504 4.787 30 1 EJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CCC[C@](C)(COC(C)=O)[C@@]3(O)CC[C@@H]2C1 238774834 ZAMHIABCDPVQIY-DRGMGAIOSA-N 348.527 4.880 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238782039 AKIRMBMADXTLAC-OWGFIPPASA-N 348.483 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccnc2c(Cl)cccc12 587911482 UAYJDTMIMVAHPX-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@@]1(CC#N)c1cccc(N(C)C)c1 963238105 ZMSPJLHGPDLANH-WZONZLPQSA-N 347.506 4.566 30 1 EJEF O/N=C1\Cc2cc(Cl)cc(Cl)c2O[C@H]1c1ccc(F)cc1 1857584618 ZATYGQKGRYRTRK-SJPXOZHESA-N 326.154 4.639 30 1 EJEF C=CCCC=CCCCCCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356770622 CRMFIKHGVDDODO-PXNSSMCTSA-N 337.504 4.696 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)C/C4=N\O 36387876 SIEBAZVBQXPWFH-MGOMWHHBSA-N 347.499 4.793 30 1 EJEF Cc1cccc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 45245557 QMFWVOZSFDFDEB-UHFFFAOYSA-N 330.391 4.688 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C)csc1Br 587919057 QQRSIYQFELHTIM-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@]3(C)O[C@@H]3[C@@H]21 5821102 VSQGBNUBIDZRPJ-QTRJSKNGSA-N 330.468 4.947 30 1 EJEF biogenic,world C=C1CC[C@H]2[C@@H](CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@@H]1CC=O 6482494 JFJLQXKXXUUAPP-FSLXVOFHSA-N 332.484 4.554 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@H]1CC/C(C)=C/Cc1cc(O)ccc1O 34646137 IAJLWFBMALYGIU-XGOVTYORSA-N 328.452 4.928 30 1 EJEF N#Cc1c(-c2ccc(F)cc2)c([N+](=O)[O-])c2c3ccccc3ccn12 73164649 JNIZZYZMPMJSSB-UHFFFAOYSA-N 331.306 4.678 30 1 EJEF C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](OC(=O)C(C)=CC)C(C)=C2C1 2356657559 KQTJETBRNLVDJJ-PLMTUMEDSA-N 346.467 4.510 30 1 EJEF C=C1CC[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@@H]2C=C(CO)C[C@H](OC(C)=O)[C@@H]12 2356804510 ZDZOSEOBJNWVFT-KINXCBNHSA-N 346.511 4.511 30 1 EJEF Cc1cccc(N2CCCC2=NC2=C[C](N(C)C)Nc3ccccc32)c1 2356829861 DISUGEKVSKASMI-UHFFFAOYSA-N 345.470 4.511 30 1 EJEF CCc1c(C#N)c(-c2ccc(-c3ccc(C)cc3)cc2)c(C(=O)O)n1C 38147783 MOYFDFLARKLAIW-UHFFFAOYSA-N 344.414 4.800 30 1 EJEF CCCCCCCCCCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1CC(C)C 101160929 PNCBAJWXBYHSEP-HMNTXPNISA-N 337.504 4.785 30 1 EJEF CCCCCC#C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819047 KQYMMMANAXIJPB-SWLSCSKDSA-N 338.264 4.747 30 1 EJEF C#C[C@H](O)C=CCCCCCCCCCCC=C[C@H](C#C)OC(C)=O 2356335927 HEFOAGVZRBHVPE-VXKWHMMOSA-N 344.495 4.559 30 1 EJEF C[C@H](CCCc1ccoc1)C[C@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1 2356540842 AUEKROIOGGQZNX-RCOXNQKVSA-N 346.467 4.763 30 1 EJEF C=CCN1CCC[C@H]2[C@H]1[C@H]1CC[C@H]2n2ccc3c4ccccc4nc-3c21 2356657250 ZWXFCPNRVNMFOO-DBQGFPOUSA-N 343.474 4.840 30 1 EJEF CN(Cc1ccc(C#CC(C)(C)C)cc1)c1cccc2c1CCC(=O)N2 29234579 RCIXWNJNPMQKFN-UHFFFAOYSA-N 346.474 4.605 30 1 EJEF CCCCCCCC[C@H]1O[C@@H]1C/C=C\CCCCOCC(=O)O 43366120 YPTMDSSMBPSYPO-GCGULEOZSA-N 326.477 4.722 30 1 EJEF COc1cc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2cc1Cl 587066466 BWXHSJMKJCHKRE-UHFFFAOYSA-N 331.202 4.587 30 1 EJEF C=CC(C)(C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587954519 YLGLQQHJLNYUDB-UHFFFAOYSA-N 333.151 4.808 30 1 EJEF CC(N[C@H](C)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356736660 FTBDZFXCBOAPHD-DIGUAEAMSA-N 327.512 4.556 30 1 EJEF Oc1ccc(/C(=N\c2ccc(Cl)cc2)c2ccc(O)cc2O)cc1 169310740 JADLZJQKHPGJHN-XUTLUUPISA-N 339.778 4.626 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3F)coc2c1 587278271 MBEVRWZKIXATRO-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF C=C[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813929 QRQAJRWBUBZCFD-MGPLVRAMSA-N 326.253 4.550 30 1 EJEF COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C#N 28710727 BRNHWLIJPBVKAP-UHFFFAOYSA-N 341.370 4.543 30 1 EJEF CNC(=O)C(C)(C)C#C/C=C/C[C@H](C)Cc1cccc2ccccc12 29488434 OZNUHEZQCSOMKA-QWNKOJSDSA-N 333.475 4.740 30 1 EJEF CCCC[C@]12CCC(=O)C(c3ccco3)=C1c1ccc3n[nH]nc3c1C2 34043325 AYXPBYVGQSZELF-OAQYLSRUSA-N 347.418 4.557 30 1 EJEF COc1cc(OC)c2ccc(-c3ccccc3)c3c2c1C=C(O)C3=O 474607969 KSCCUZYYZAWZKM-UHFFFAOYSA-N 332.355 4.619 30 1 EJEF C=CC[C@H](C)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813530 OLCOJXLLMLCEMD-LYOVBCGYSA-N 326.253 4.550 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccccc1OC(F)(F)F 587915314 VEYBXPCYEZTDLM-UHFFFAOYSA-N 340.728 4.841 30 1 EJEF Fc1ccc(C=NCCNc2ccnc3cc(Cl)ccc23)cc1 1857628128 RLZMGKZJTQYPDC-UHFFFAOYSA-N 327.790 4.558 30 1 EJEF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 34187465 SABQHVWRNLPVTQ-ZQTZVFAOSA-N 332.484 4.864 30 1 EJEF N#C[C@@H](c1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)n1 95873025 MAGYXOBGPCOFAY-NSHDSACASA-N 330.231 4.775 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(C)sc1C 104085459 JTVPBFAONGARTQ-PJCCXHTNSA-N 345.464 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CCCCC(=O)O)cc1 587905573 AFMHZDXMDRRNPO-UHFFFAOYSA-N 342.822 4.546 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(F)(F)F)c1 587913677 BYUHMJAVZWVRGK-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF CCCCCCCCCCCCCC[C@@H](N)CCP(=O)(O)O 14175768 XPZPTGRFTGBSAI-QGZVFWFLSA-N 335.469 4.973 30 1 EJEF C/C(=C\c1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(N(C)C)cc1 90756044 HFFATKVIGWEGTP-NRQQLHKUSA-N 334.463 4.504 30 1 EJEF C=C(C)/C1=C/C=C(\C)[C@H](OC)C/C=C(\C)C[C@@H]2C=C(CC1)C(=O)O2 96086058 NQLWXHKCOGCSFI-PVHWGTCTSA-N 328.452 4.822 30 1 EJEF in-vitro N#Cc1cc(Cl)c2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1 587023415 KOPOKFBXIZKARA-UHFFFAOYSA-N 342.836 4.940 30 1 EJEF C=CCc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587534658 XANIIOBMVUMLFS-FQEVSTJZSA-N 334.415 4.706 30 1 EJEF C=C(C)CC[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813539 OMOGZQNMTFZSKE-BZNIZROVSA-N 326.253 4.694 30 1 EJEF CCCCOc1cccc(C(=O)/C=C/c2ccc(OC)cc2OC)c1 27552560 WNGROLIZTPCWBN-ZRDIBKRKSA-N 340.419 4.779 30 1 EJEF Cc1cnc(Cl)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586901888 QFLOSNLMLWNSTJ-UHFFFAOYSA-N 333.778 4.580 30 1 EJEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587913720 DRICRBWRUFPIMM-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@]2(O)[C@@H](OC(C)=O)C[C@H]1C3 2356341361 MLIIAAXHUGQHCG-JPKYEYPISA-N 346.511 4.632 30 1 EJEF C=C1[C@H]2C[C@@H]3CCC(C)=C([C@H](O)C[C@@]2(C)CC[C@H]1OC(C)=O)C3(C)C 2356765210 BMPKIAPYMZISRD-CPYOPQHUSA-N 346.511 4.798 30 1 EJEF CC1CCC(/N=C(\O)[C@@]2(C)CCC(=O)N2[C@H](C)c2ccccc2)CC1 8662112 ORSBWDMTQKFRKL-ZLNGOHHNSA-N 342.483 4.664 30 1 EJEF COc1cc(NCCCC/C=N/Oc2ccccc2)c2ncccc2c1 29252275 SUQBOALGKOWYKQ-ZVHZXABRSA-N 349.434 4.890 30 1 EJEF N#Cc1ccc(C(SCCN)(c2ccccc2)c2ccccc2)cc1 84619782 LFVHQSBGAGMENX-UHFFFAOYSA-N 344.483 4.542 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)COC(C)=O)[C@H]2[C@H](O)C1 96927016 IVVWNRFCVBBZAF-HJEMKOJISA-N 346.511 4.656 30 1 EJEF C=CCc1cccc2nc(-c3sc([C@H](C)OCC)nc3C)[nH]c12 587015156 YXGXQPBNCCUEDI-LBPRGKRZSA-N 327.453 4.821 30 1 EJEF N#Cc1ccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1F 587144020 HGWRMGDVPHXLDE-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF N#Cc1cccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c12 587145168 GKCNWBWQXKHMHP-UHFFFAOYSA-N 327.362 4.831 30 1 EJEF C=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@@H](C)CC)[C@@H]2C 2356697199 MXUUQNKLLFJJGH-SJJRHLGGSA-N 340.463 4.724 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@H]1CC[C@]1(C)C=Cc2cc(O)ccc2O1 3644214 DADPEJANNMTFEG-RXVVDRJESA-N 326.436 4.898 30 1 EJEF biogenic O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(O)cc1 206733069 XGBJYRFOUDQTDA-NTEUORMPSA-N 330.383 4.867 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnn([C@@H](C)c2ccccc2)c1 587909418 RDBUBLWACYIQRO-HNNXBMFYSA-N 336.822 4.554 30 1 EJEF C=C1CC[C@@]2(C#N)[C@@H]3[C@@H]1[C@@H](CC(C)(C)NC=O)C[C@@H](C)[C@H]3CC[C@H]2C 2356546727 QRXLMSNDTRJBDE-WTYFSNFJSA-N 342.527 4.696 30 1 EJEF CN(C/C=C/C#CC(C)(C)C)Cc1cccc2c(C=O)csc12 27854856 WQVVLDHGKKBUOC-FNORWQNLSA-N 325.477 4.751 30 1 EJEF N#Cc1ccc([C@@H](O)c2cc3ccccc3cc2-c2cccnc2)cc1 40866509 PHJJAUMSHLNUPO-HSZRJFAPSA-N 336.394 4.855 30 1 EJEF CN1C[C@H]2CC[C@@H]3c4ccc(-c5ccc(C#N)cc5)cc4CC[C@]23C1 62178473 NYVASGWDEGATDP-MZYLBHOOSA-N 328.459 4.597 30 1 EJEF C#CCc1c(Cl)cc(N/C=N/Oc2ccc(C)cc2)cc1Cl 103180468 XOZJGCPGZPXEAF-UHFFFAOYSA-N 333.218 4.912 30 1 EJEF CC1=C(Cc2cc(O)ccc2O)[C@]2(C)CCCC(C)(C)[C@@H]2CC1=O 2356409483 KKXACEKAAPMYSG-FPOVZHCZSA-N 328.452 4.762 30 1 EJEF O=C(O)c1cccc(N/N=C(\N=Nc2ccccc2)c2ccccc2)c1 263591679 WUJMXPZHXQXTCO-CDNKMLFNSA-N 344.374 4.942 30 3 EJEF CCCc1cc(-c2cc(C(F)(F)F)ccc2Cl)nc(C#N)n1 58520074 HFPVECNRVLSAHN-UHFFFAOYSA-N 325.721 4.640 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C)cc(C)c([N+](=O)[O-])c1C 587900034 KPTSXLBJSUVEDF-UHFFFAOYSA-N 329.783 4.582 30 1 EJEF N#CCCCC[C@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21 963341118 KPZXIHRQXADJIK-HXUWFJFHSA-N 340.854 4.519 30 1 EJEF Cc1ccc(-c2nc(SCC#N)c3cc(Cl)ccc3n2)cc1 64521374 IYTAOWJDLVIVSY-UHFFFAOYSA-N 325.824 4.874 30 1 EJEF C=CCN(Cc1coc(-c2ccc(OC)cc2)n1)C1CCCCC1 72183122 LCARMQCHWIPJPS-UHFFFAOYSA-N 326.440 4.671 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCC[C@@H]2C)c1 587904076 ANFXPMAWSRFHSQ-INIZCTEOSA-N 339.866 4.733 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c2oc(C)cc12 587911894 WQWLMFCEWICGNH-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF CC(C)(C)c1ccc(Cn2c(C(=O)O)cc3ccc(C#N)cc32)cc1 653869564 UWJRSAGGPZVVRE-UHFFFAOYSA-N 332.403 4.557 30 1 EJEF C=C1[C@H](C)CC[C@@]2(C)c3c(O)c(OC)c(C(C)C)c(O)c3C(=O)C[C@H]12 13301368 UOKBTQZITZUUOD-VOZDBPFOSA-N 344.451 4.676 30 1 EJEF biogenic CCO/C(O)=C(/C=C/C(=O)c1ccccc1)Sc1ccccc1 4862199 UFNHQXDQGHGRGP-YMLWMGJQSA-N 326.417 4.981 30 1 EJEF CCCCCCCCCCCC(=O)ON1C(=O)COc2ccccc21 60021712 FFCHFZKUBYJPST-UHFFFAOYSA-N 347.455 4.791 30 1 EJEF CC(C)(C)CN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72103531 GJBXTAIMBFTZKW-UHFFFAOYSA-N 349.434 4.799 30 1 EJEF Cc1[nH]nc2c1[C@@H](c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2 95872410 VNXBCPQQIZBCFD-OAHLLOKOSA-N 347.871 4.634 30 1 EJEF C=C1C(=O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C(=O)OC)[C@H](C)CC[C@@]12C 95910136 ZVAFNAGXPSZGMM-NOEHTLDFSA-N 332.484 4.864 30 1 EJEF biogenic,in-vitro C=C[C@]1(C)CC[C@@H](C(=C)/C=C/[C@H](OC(C)=O)C(C)(C)O)C[C@H]1C(=C)C 238784900 QPTQMTHCYJZSRH-JBXUIHQRSA-N 346.511 4.986 30 1 EJEF O=C(/C=C/c1ccc[n+](Cc2ccccc2)c1)c1cc2ccccc2o1 473158182 VQNKKEOYSFNQEJ-OUKQBFOZSA-N 340.402 4.665 30 1 EJEF Cc1ccc(-c2nc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cs2)o1 587016884 PEEXXIGRSBEBFD-UHFFFAOYSA-N 340.795 4.780 30 1 EJEF CC(C)c1ccc(Oc2ccc3nc(/C=C/C(=O)NO)ccc3c2)cc1 1911581587 LJZCSMIXFFNLMM-KPKJPENVSA-N 348.402 4.669 30 1 EJEF C=C[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2CCC[C@H](C)[C@]12C 2356645711 BTOWBGAONBSYQM-XCAZAXBASA-N 330.424 4.633 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N\N=C/c3ccc(Cl)cc3)c2c1 64564816 ILPMDIKCAADAAN-RMORIDSASA-N 349.743 4.775 30 1 EJEF CCCCCCCO[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C\CCCC(=O)O 95555862 FLQBGDIWLWXWCJ-SRMVCGNSSA-N 338.488 4.721 30 1 EJEF CCCc1c(O)ccc2c1O[C@](C)(C[C@H]1[C@H](CC#N)C1(C)C)CC2=O 587470662 VWSUJLNJPXLVHS-CKJXQJPGSA-N 341.451 4.645 30 1 EJEF O=C(NO)c1ccc(N2c3ccccc3Sc3ccccc32)cc1 1857543751 USSSSHLQPDQGMW-UHFFFAOYSA-N 334.400 4.740 30 1 EJEF C=C(CC=CC=CCl)C[C@H](OC(=O)[C@@H]1CCCN1C)C(C)(C)C 2356500717 ACHIHHQMGVRBRM-IRXDYDNUSA-N 339.907 4.684 30 1 EJEF C=C(C)[C@@H](O)Cc1c(CCCCC)cc(O)c(CC=C(C)C)c1O 35465966 RSBOKJFJTXUTAI-IBGZPJMESA-N 332.484 4.819 30 1 EJEF biogenic N#Cc1ccc(Nc2ncc(Cc3c(F)cccc3F)o2)cc1Cl 49067135 XMNGPECGUKASMW-UHFFFAOYSA-N 345.736 4.812 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C/C)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 104364350 ORVROQPLYIDWBD-RHPNMXHISA-N 330.468 4.638 30 1 EJEF endogenous,in-man Cc1cc(Br)c2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c1 587187336 FYBKWGSHHIVRBQ-LLVKDONJSA-N 340.224 4.928 30 1 EJEF Cc1cc(-c2[nH]c3cccc(F)c3c2C#N)c(C)n1CC(F)(F)F 587634131 UEXWAQAYYHQRLT-UHFFFAOYSA-N 335.304 4.826 30 1 EJEF CCC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 2356466000 NZKIRHFOLVYKFT-QRQLOZEOSA-N 330.468 4.782 30 1 EJEF CCCCCCCCCCCCC[P@](=O)(NCC(N)=O)OCC 73293759 HNGKYNJXWDJGCX-HSZRJFAPSA-N 348.468 4.602 30 1 EJEF N#CCCCOc1cccnc1Sc1cccc(Br)c1 96914159 YICFUCUQJDWYFC-UHFFFAOYSA-N 349.253 4.678 30 1 EJEF COC1=CC(=O)C=C(/C=C2\[C@@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)C1=O 136419319 BKTCSIDMJZGVQO-GRCXVELPSA-N 342.479 4.784 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=C/C=C/c3ccccc3)c2c1 299807595 JEZBCKONZCOIBV-IIXYPVOUSA-N 341.336 4.787 30 1 EJEF Fc1cc2[nH]c(-c3ncccc3C(F)(F)F)nc2cc1C(F)(F)F 587108481 NIARPXZWGHNQOG-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@@H]1CCC1=CC[C@H](c2ccoc2)OC1=O 15268012 JVCOVRPXVQTCSZ-QZTJIDSGSA-N 328.408 4.536 30 1 EJEF biogenic C=CC[C@@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(CCC)cccc3c21 26286900 RLHLDDKFJBXIBJ-VFNWGFHPSA-N 341.451 4.890 30 1 EJEF CCCCCCCCCCCCCC(=O)N(C)CC[N+](C)(C)C 96906268 FQFUZYGEFJHWER-UHFFFAOYSA-N 327.577 4.852 30 1 EJEF CCCCCCCCc1ccc(C(=O)CC[C@H]2C[C@H](CO)CN2)cc1 1857538447 VNYVZINRSUDWJI-FPOVZHCZSA-N 345.527 4.523 30 1 EJEF C[C@]1(Oc2cccc(C#N)c2)CCN(Cc2csc3ccccc23)C1 61896127 NVORSCIQRSKSFA-NRFANRHFSA-N 348.471 4.816 30 3 EJEF C=CCN(C)[C@@H](C#Cc1ccccc1)c1ccccc1C(F)(F)F 205716177 GKQWTMXJGPOHIQ-IBGZPJMESA-N 329.365 4.916 30 3 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 3923790 JBDFGDJIQMKOLL-PAPPXSOASA-N 336.479 4.866 30 1 EJEF CO[C@@]12C=CC(=O)C=C1C1=C(CO2)[C@@H](C)CCC2=C1CCCC2(C)C 15218315 YMKZVJUNSYAWMV-RCDICMHDSA-N 340.463 4.658 30 1 EJEF biogenic C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC1(CC1)[C@@]21C=CCO1 261157521 QGNJUOXZTPPCOF-YYGBOFOUSA-N 338.491 4.844 30 1 EJEF C/C(=N/O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857538744 WGIMTKVWTJMLDA-RXOVUSBTSA-N 329.484 4.985 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@H](CC(C)=Cc3cc(C)c(o3)[C@@H]1OC)OC2=O 6522266 ODVCRTZCBFWAOL-CMKODMSKSA-N 342.435 4.907 30 1 EJEF C[C@H]1CCCCCCCCCCCCC2=CC(=O)C=C(O)[C@]2(O)O1 13376641 HDXDCHDUWWJIFC-OXJNMPFZSA-N 336.472 4.726 30 1 EJEF biogenic C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](OC(C)=O)[C@H](O)C[C@]12C 40880581 LKMOGVWLLWEGRV-PPOUEPODSA-N 346.511 4.820 30 1 EJEF CCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C 82158294 ZYGBKEWQEWEAOU-UHFFFAOYSA-N 335.488 4.983 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCc4ccccc4)CC3)c2c1 100890173 DERACDLDOCQASG-WGSAOQKQSA-N 329.447 4.856 30 1 EJEF C#Cc1cccc(-c2nc3cc(Br)cc(Cl)c3[nH]2)c1 586880516 QDQYQGSMHPVFHK-UHFFFAOYSA-N 331.600 4.627 30 1 EJEF CCCCCCCCCCCCCC[C@@H](N)COP(=O)(O)O 43279001 FPOBAWOIILXUFY-MRXNPFEDSA-N 337.441 4.514 30 1 EJEF Cc1cccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)c1 72181864 JECDGNOBGBDIPY-UHFFFAOYSA-N 336.350 4.701 30 1 EJEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4ccccc4F)c3)[nH]c12 587152906 HCFIFOCQIPBTGZ-UHFFFAOYSA-N 348.768 4.956 30 1 EJEF COc1ccc(/C=C/C(=O)c2ccccc2C(F)(F)F)c(OC)c1 7739237 NIBGUYJNZFITBL-CSKARUKUSA-N 336.309 4.619 30 1 EJEF CC(C)(C)[C@@H]1CCc2ncc3c(c2C1)C(=O)C1=C(C3=O)C2CCC1CC2 169306911 UZSMVKGWAAYHQP-JXQTWKCFSA-N 349.474 4.728 30 1 EJEF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1coc2ccc(Cl)cc12 587277043 ZTERJRKPCAOJER-XVNBXDOJSA-N 327.723 4.891 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C(=O)O)sc12 587920556 JHYOLMSTNQMLNU-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356381778 YUIVXEVWYIALMF-HRQSHJORSA-N 348.483 4.749 30 1 EJEF C=CC[C@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(CCC)cccc3c21 26295844 RLHLDDKFJBXIBJ-YCRPNKLZSA-N 341.451 4.890 30 1 EJEF C=C1CCC[C@](C)(C(=O)OC)[C@H]1CC/C(C)=C/CCC1=CC(=O)OC1 36375452 TYUKEOHZHXUKND-OXGZWMJISA-N 346.467 4.512 30 1 EJEF CCOC(=O)[C@]1(CCCc2ccc(Cl)cc2)OC12CCCCC2 40466522 PFKJTPXDKSWMRC-IBGZPJMESA-N 336.859 4.698 30 1 EJEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCCCCC3)cn2)c1 101799141 FMSNKHHSUGWXLL-XDOYNYLZSA-N 339.439 4.503 30 1 EJEF C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)OC)=CCC[C@H]12 238733199 AKFSYMQHQPROTH-LBEXIJAVSA-N 334.500 4.656 30 1 EJEF CCCCCCCCCCCCNc1ccnc(NCCN(C)C)n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c3ccccc3)CC2)OC=C1c1ccccc1 26297039 INMMDUIABIZQGC-UHFFFAOYSA-N 348.442 4.915 30 1 EJEF C[C@H]1CCCN1/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72183333 RFUJCUULWXXUDB-MBSKJGAKSA-N 347.418 4.647 30 1 EJEF C=C1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]12 95582292 OJQGTFQNCPMGCB-YZWRWILZSA-N 330.512 4.761 30 1 EJEF C[C@H]1CC/C(=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)C1 169338766 JLTMQYKZYAQZKF-PYXNCVKXSA-N 339.420 4.504 30 1 EJEF Fc1ccc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2c1F 587133918 FCWWUETVDIWCHE-RJRFIUFISA-N 346.205 4.707 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CCO 2356564332 LPLVHEIZIMARCP-JYAXBFRTSA-N 334.500 4.657 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(CC[C@H](C)CC(=O)O)CC=CC=C1C(=O)OC 2356677295 OJNZPILJVMGXRY-HZUJVAHNSA-N 348.483 4.916 30 1 EJEF C=CCNCC1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21 14968634 FYPGSJVROLPAHA-UHFFFAOYSA-N 334.463 4.725 30 1 EJEF N#C[C@@H](c1cccc(C(F)(F)F)n1)c1ccccc1OC(F)(F)F 95873027 WZMJWMPATACFOT-SNVBAGLBSA-N 346.230 4.654 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CCC[C@@]3(C)COC(C)=O)[C@H]2[C@H](O)C1 2356563567 IVVWNRFCVBBZAF-VXAPCQRLSA-N 346.511 4.656 30 1 EJEF CC1CCC(/N=C(\O)[C@]2(C)CCC(=O)N2[C@@H](C)c2ccccc2)CC1 8662111 ORSBWDMTQKFRKL-RLARUBQMSA-N 342.483 4.664 30 1 EJEF COc1cccc2c(N/N=C/c3ccccc3Cl)cc(C)nc12 45186945 OHFWBPQZYJCBKS-RGVLZGJSSA-N 325.799 4.651 30 1 EJEF C=CCc1cccc2nc(-c3nc(Br)ccc3Cl)[nH]c12 587005304 SBTANFPOHGZULB-UHFFFAOYSA-N 348.631 4.769 30 1 EJEF N#Cc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587501489 AVDYNAOXXCYGPB-SFHVURJKSA-N 337.806 4.797 30 1 EJEF C#CCOc1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907134 FLFJRVWWKKYEKO-UHFFFAOYSA-N 346.813 4.914 30 1 EJEF COc1ccccc1-c1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1 587933539 ZKWHBVUEAVPNSJ-UHFFFAOYSA-N 325.371 4.777 30 1 EJEF CCCCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1 653779641 GIEZYZUMOZGBGB-UHFFFAOYSA-N 347.499 4.723 30 1 EJEF O=C(/C=C\c1ccccc1)c1cc(O)cc2c1C[C@H](c1ccccc1)O2 14636218 AMKOJZYLWZDFIY-SSSWZJSRSA-N 342.394 4.965 30 1 EJEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccc(C)cc1)c1cccc2ccccc12 28865643 CZWGNLKMGONOQT-VXKWHMMOSA-N 343.426 4.983 30 1 EJEF Cc1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 66074519 FARGPDWBASZQBS-UHFFFAOYSA-N 336.350 4.701 30 1 EJEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 104071497 MCULBIVGNXCJQG-SRIJWZPRSA-N 339.435 4.756 30 1 EJEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1O 169329714 SIJDFZKBANXYHS-UHFFFAOYSA-N 347.461 4.670 30 1 EJEF C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@@H](O)C[C@]21C 197217197 LKMOGVWLLWEGRV-KPCHNIOPSA-N 346.511 4.820 30 1 EJEF Cc1ncsc1-c1c[nH]cc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587028283 PBCBJHRUNPDBIM-UHFFFAOYSA-N 339.811 4.515 30 1 EJEF C=CCc1cccc2nc(COc3cccc(OCC(C)C)c3)[nH]c12 587566031 QESWGWCMOFVDNZ-UHFFFAOYSA-N 336.435 4.905 30 1 EJEF COc1ccc(Cl)cc1C#Cc1sc(-c2cccnc2)nc1C 587920712 MFHSMKSYNZEDDO-UHFFFAOYSA-N 340.835 4.575 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@@H]2C(=O)C=C3C[C@H](O)C[C@H]3[C@H]2C=C1C 2356434361 ONCGMAFAIBLDNP-YMYKFTITSA-N 344.495 4.513 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@H]2C#N 2356499522 FUZCPLHZMKOTCW-ZWJSTQBLSA-N 341.495 4.832 30 1 EJEF Cc1cccc(N/N=C2/C(=O)c3ccc(Cl)c(Cl)c3N=C2O)c1 96910629 AEEYHBJIVSSJGI-STZFKDTASA-N 348.189 4.554 30 1 EJEF CC[C@H](Oc1ccccc1Cl)c1nc2cc(Cl)nc(C#N)c2[nH]1 587061781 KBSBANKMOGMAKA-LBPRGKRZSA-N 347.205 4.666 30 1 EJEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)ncc2[nH]1 587108571 BWXMFPAVBOEYQT-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF N#CCC1CCC2(CC1)c1ccsc1CCN2Cc1ccco1 962707521 NQXHZAKFGCOLBK-UHFFFAOYSA-N 326.465 4.699 30 1 EJEF C=C(C)/C=C/C/C(C)=C/COc1ccc2ccc(=O)oc2c1OC 13481623 XTIGDZABYWOAHX-VBDSQWIBSA-N 326.392 4.649 30 1 EJEF CCCC[C@@H]1Cc2cc(O)ccc2-c2c(C#N)c3cc(O)c(O)cc3n21 13606438 UBZGFIKHKGJDDB-CYBMUJFWSA-N 348.402 4.584 30 1 EJEF CC(=O)OC[C@@H]1C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100780615 AXCCTUATUTWPBD-XZNYGTFNSA-N 346.511 4.778 30 1 EJEF endogenous,in-man C=C1CC[C@H]2[C@@H](c3c(C)c(OC(C)=O)c4c(c31)C(=O)[C@@H](C)C4)C2(C)C 103146585 NHRHTSRLZMBEJJ-LLJZQGTPSA-N 338.447 4.842 30 1 EJEF C=CCCO[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107944 XVFZZEOAADCXSH-GOSISDBHSA-N 327.383 4.636 30 1 EJEF C=CCC[C@@]1(c2ccco2)CC(=O)c2ccc(O)c(CCC)c2O1 587478066 GFYAQQQSQIKPFT-FQEVSTJZSA-N 326.392 4.765 30 1 EJEF C=C1C[C@H](c2c(OCc3ccccc3)ccc3ccccc23)OC1=O 653907590 JSYVVGKHCXTQEW-HXUWFJFHSA-N 330.383 4.963 30 1 EJEF N#C[C@@H]1C(=N)SC(=N)[C@@H](C#N)C1c1cccc(Oc2ccccc2)c1 169691502 QLXQFHGSNXNNCI-PYNWJHIZSA-N 346.415 4.543 30 1 EJEF N#Cc1cccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c12 587949925 NQACGHSTTDYOJN-UHFFFAOYSA-N 325.371 4.818 30 1 EJEF O=C(/C=C/c1cc2ccc(Br)cc2[nH]1)c1ccccc1O 1772580962 XLEUJQWHQAAACV-BQYQJAHWSA-N 342.192 4.532 30 1 EJEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccccc3)no2)c(C)c1C 45254655 RSTZCSOOCPAUQX-UHFFFAOYSA-N 348.402 4.691 30 1 EJEF Oc1[nH]c2ccccc2c1/N=N/C(=N/c1ccccn1)c1ccccn1 103960077 NCMXQMBSDRSWII-HLCHKBGQSA-N 342.362 4.526 30 1 EJEF Fc1cc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2cc1C(F)(F)F 587089699 GIZYMFRWHPCJIF-QMMMGPOBSA-N 338.585 4.644 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(F)cc3C(F)(F)F)coc2c1 587277732 DYLHUXYDEUZAAR-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1nccc2ccc(Cl)cc12 587913141 ICORKDPPERDPDX-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cscn1 587921207 XFXWEWGVPODKBH-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF CCCc1sc(N/N=C\c2ccccn2)nc1-c1ccc(F)cc1 13151736 FBXHBBWRWIUZLV-MTJSOVHGSA-N 340.427 4.743 30 1 EJEF CC#C[C@H](CC(=O)O)c1ccc(Oc2nccc3ccccc23)cc1 71335387 HKFFRSRBKJXQHI-QGZVFWFLSA-N 331.371 4.609 30 1 EJEF CC(C)Oc1ccc(Oc2ccc(CC[C@H](C)CC=O)cc2)cn1 96167506 DFVQMJLAMKMEDR-INIZCTEOSA-N 327.424 4.819 30 1 EJEF C=C1CC([C@@]2(CCCOC)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587520397 AHHYKCUIDIJVGE-JOCHJYFZSA-N 340.463 4.662 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@](C)(N)CC(C)C)c1 587904229 FVJHWJWJKSNIBD-NRFANRHFSA-N 341.882 4.968 30 1 EJEF C=CCc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(OC)c(OC)c1)O2 13383560 NOCFZVAZFGCLEH-RNODOKPDSA-N 340.419 4.678 30 1 EJEF biogenic CN(Cc1ccccc1)[C@@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 38483448 SFBJTMLENCFVLH-RBUKOAKNSA-N 329.447 4.808 30 1 EJEF CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H](CO)N(C)C 103634594 YRXOQXUDKDCXME-GHLWEHPRSA-N 327.553 4.527 30 1 EJEF in-vivo COc1cc(OC)cc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c1 587630328 IXMGGIPDMCMLGB-UHFFFAOYSA-N 330.746 4.516 30 1 EJEF CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(SC)cc21 1857614030 GBEOKKZGJLTBCW-UHFFFAOYSA-N 347.480 4.782 30 1 EJEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C=O)cc3)cc2)SC1=O 13553951 HUZQWFWSZXRSIW-HXUWFJFHSA-N 338.428 4.573 30 1 EJEF C=CC(C)(C)c1c(OC)oc(/C=C/C(C)=C/c2ccc[nH]2)c(C)c1=O 142305523 FZSREKRTGMZCOT-IWCZYTNJSA-N 339.435 4.865 30 1 EJEF C=CCN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(OCC2CC2)cc13 253636295 XKEBIAITMUJLIK-MZYLBHOOSA-N 337.507 4.720 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@H]3SCCc4sccc43)nc2c1 587036873 OTCISTUSDAIMNR-AWEZNQCLSA-N 331.853 4.528 30 1 EJEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2ccc(F)c(Cl)c12 587630023 DLPAWOZDWLWASC-UHFFFAOYSA-N 342.757 4.676 30 1 EJEF C=C(C)[C@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@@H]1OC)OC2=O 33938141 ODVCRTZCBFWAOL-QWFCFKBJSA-N 342.435 4.907 30 1 EJEF biogenic C=C1C[C@H](C)[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)C1 169305947 IUBIDMAHZPMISI-YMPRXVIZSA-N 337.507 4.576 30 1 EJEF C#Cc1cccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)c1 586881167 VIHBSUAXHWFWSG-UHFFFAOYSA-N 331.600 4.627 30 1 EJEF C=CCC[C@@]1(CCC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603166 NBWQUDXCTODKMT-WIYYLYMNSA-N 338.403 4.859 30 1 EJEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2cc([N+](=O)[O-])ccc12 587644706 BENPYRNJCAGTEC-UHFFFAOYSA-N 336.738 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(N)cc1-c1ccccc1 587900520 OHOVZYTYRXDXFP-UHFFFAOYSA-N 333.818 4.998 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccccc2Cl)c1 587909633 XKEDQEDXRWSMIK-UHFFFAOYSA-N 343.213 4.588 30 1 EJEF Cc1cc2c(cc1F)[C@@](c1ccccc1C#N)(C1CCCCC1)NCC2 962375466 NOBSQDSERMQTRA-QHCPKHFHSA-N 348.465 4.975 30 1 EJEF CCCN1[C@@H]([C@H](C#N)c2cccc(OC)c2)c2ccccc2C[C@H]1C 963235088 FVATXFJNKLLAOI-NPFVIJTESA-N 334.463 4.700 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(COC)CCC[C@]2(C)[C@H]1CCC1=CCOC1=O 26579461 RZMSHTBTEYFWPQ-UYWIDEMCSA-N 332.484 4.675 30 1 EJEF CC(C)(C)Cn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21 28958186 NMPKSVSAPWRTCT-UHFFFAOYSA-N 338.842 4.593 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587192373 ZTPDKXXDVBMHLE-VIFPVBQESA-N 349.287 4.732 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccc(F)cc2)on1 587916736 QBRUNBNMZQGARX-UHFFFAOYSA-N 327.742 4.543 30 1 EJEF N#Cc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1 95574746 KZKSRBLERXJWEP-JJFYIABZSA-N 343.415 4.609 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2c1 587098847 XOKPXGZKMVRKMN-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(C)c1C)CC2=O 587469894 PTROTIJUCVMKIB-JOCHJYFZSA-N 349.430 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(C)C)cc1[N+](=O)[O-] 587899976 GCHXTXSNVNGYSG-UHFFFAOYSA-N 343.810 4.855 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c1CCCC[C@@H]2O 587911412 RYWYOGLYVFUWID-IBGZPJMESA-N 326.823 4.508 30 1 EJEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@]4(C)C(C)=CCC[C@@]243)C1=O 2356798319 PDIGRLOKBZYAFV-ISQWPPNESA-N 340.463 4.538 30 1 EJEF CCCCCCCCCC(=O)Nc1ccccc1-c1cnc(N)[nH]1 49775643 JSPRBQBMZCATRZ-UHFFFAOYSA-N 328.460 4.738 30 1 EJEF C=C[C@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238730705 BVQWLNLTCUTXBO-NXIXHYNASA-N 334.500 4.656 30 1 EJEF CCCCCC#C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587819048 KQYMMMANAXIJPB-WFASDCNBSA-N 338.264 4.747 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](O)c1ccccc1 587901606 KIJZJHHNVFWDHF-JOCHJYFZSA-N 348.829 4.830 30 1 EJEF C#CC=CCCCCC=C(Br)CCC#CCCC(=O)O 2356399337 SNJSLMMFISZUIB-UHFFFAOYSA-N 337.257 4.663 30 1 EJEF C=C(CC(=O)C(C)=CCCC(=CCCC(C)=CCO)CO)C(C)C 2356776281 VTZUQRVHZPHYJQ-UHFFFAOYSA-N 334.500 4.522 30 1 EJEF N#Cc1cccc(-c2ccc3ncnc(NCc4cccs4)c3c2)c1 4266788 PCAJZJFECVKMET-UHFFFAOYSA-N 342.427 4.842 30 1 EJEF C=C1C[C@@](COc2ccc3ccccc3c2)(c2ccccc2)OC1=O 26669716 DFQIEPUJXGBHFA-JOCHJYFZSA-N 330.383 4.617 30 1 EJEF C=C(C)[C@H]1CC=C(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 28521493 NCZQJWQUSUMKAZ-LBPRGKRZSA-N 326.465 4.623 30 1 EJEF C=CCOC(=O)N1CC[C@@H]2C[C@H]1c1cc(-c3ccc(OC)cc3)ccc12 61943067 SOLIZAFIALYONP-UTKZUKDTSA-N 349.430 4.919 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100780621 AXCCTUATUTWPBD-ZXYIWLIBSA-N 346.511 4.778 30 1 EJEF endogenous,in-man C/C(=N/O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253643182 ACDJOQACBODKNC-BAJCBULTSA-N 327.468 4.905 30 1 EJEF Fc1cc(C(F)(F)F)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587090341 PCZAFONRCKWHGU-QMMMGPOBSA-N 338.585 4.644 30 1 EJEF C=CCCO[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587107955 XVFZZEOAADCXSH-SFHVURJKSA-N 327.383 4.636 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C(=O)OC)[C@@H]1CO1 2356491756 OTHKZJXITUPWCP-LXGFNABISA-N 332.484 4.674 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc2c1 13652022 WWICNTGSUNYNTA-UHFFFAOYSA-N 335.370 4.645 30 1 EJEF COC1=Cc2cc(OC)c(OC)c3ccc(-c4ccccc4)c(c23)C1=O 14817912 MPARYAFLEQUOEB-UHFFFAOYSA-N 346.382 4.708 30 1 EJEF biogenic O=C1CCCC2=C1[C@@H](c1ccc(O)c(Cl)c1)C1=C(O)CCCC1=N2 82047419 XXOQSALGBFGAFN-KRWDZBQOSA-N 343.810 4.587 30 1 EJEF C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)c(C(=O)O)c1O 13382984 CZXWOKHVLNYAHI-GJZGRUSLSA-N 330.424 4.765 30 1 EJEF biogenic C[C@H](c1cccc(OCc2ccccc2)c1)N(O)C(=O)c1ccccc1 29571768 PRTQOWHEONLOCF-QGZVFWFLSA-N 347.414 4.858 30 1 EJEF C=CCC(=O)NCC[C@@H]1C[C@@H](c2ccccc2)Cc2ccc(OC)cc21 45497246 DVCGMJAEFTUMDT-UXHICEINSA-N 349.474 4.591 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 587188337 QCZHFKSXKLCAMH-VIFPVBQESA-N 344.187 4.759 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc([N+](=O)[O-])ccc1Cl 587899113 ZPWOUAGCZNEOOY-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF C(#Cc1cnc2ccccc2c1)CCN1CC=C(c2ccccc2)CC1 13757286 VNMWEXMNOPGWQX-UHFFFAOYSA-N 338.454 4.766 30 1 EJEF CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 118921330 HDJJLEIDMKOAQL-SXTXPXAPSA-N 330.512 4.979 30 1 EJEF Cc1cc(Cl)cc2c(C#N)c(-c3cncc(Br)c3)[nH]c12 587623772 PBDHZPXCHBZCHL-UHFFFAOYSA-N 346.615 4.826 30 1 EJEF C=C(c1nc2ccccc2s1)[C@@H]1Cc2cccc3c2N(CCC3)C1 38142123 JLRIEQLAVCHGJR-QGZVFWFLSA-N 332.472 4.935 30 1 EJEF CO/N=C1\[C@@H]2CCC[C@@]1(C)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169337498 OZMYLBKOOZBDCH-ZQISPQOISA-N 334.463 4.881 30 1 EJEF N#Cc1c(-c2c[nH]c3cc(Cl)ccc23)[nH]c2cccc([N+](=O)[O-])c12 587644933 GBAFAZXZBKKIAS-UHFFFAOYSA-N 336.738 4.749 30 1 EJEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)c2coc(c2)C[C@@H](C)C1 2356802024 QZEAEYFGWKFQKZ-JOQOYGCGSA-N 330.424 4.505 30 1 EJEF Cc1cc(C)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)c(C)c1 36389338 PYNKHNOLCHSTQI-QGZVFWFLSA-N 334.415 4.871 30 3 EJEF CCCCCCC[C@H](O)C/C=C/CCC(=O)NCCc1ccccc1 98082968 XBITUHSXOOKGCA-AKERNLMBSA-N 345.527 4.793 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(C)cc(C)c1)CC2=O 587468821 KBCQBEHZTWHUMH-QFIPXVFZSA-N 349.430 4.736 30 1 EJEF Cc1c(F)ccc2c1[C@](CC(C)(C)C)(c1cccc(C#N)c1)NCC2 962296701 GYURBSSESDFQQE-QFIPXVFZSA-N 336.454 4.831 30 1 EJEF N#Cc1ccc(Cn2cc(CNc3cccnc3)c3ccccc32)cc1 1772610811 XTSRYNARTVLCNI-UHFFFAOYSA-N 338.414 4.568 30 1 EJEF C=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@H]2CC[C@@H]1C 2356573917 FKEHBVIANKGSMS-JYBBTRFZSA-N 334.500 4.656 30 1 EJEF N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2c(C(=O)O)cccc12 587639067 TULFEYSFRZTNSN-UHFFFAOYSA-N 331.158 4.712 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@H]1OC)OC2=O 2356759707 ODVCRTZCBFWAOL-HBFSDRIKSA-N 342.435 4.907 30 1 EJEF COc1ccc(/C=N/c2cccc(C(=O)c3ccc(OC)cc3)c2)cc1 49803615 MLGRYFZNYFMRKB-HZHRSRAPSA-N 345.398 4.685 30 1 EJEF N#Cc1ccc(Cl)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1 144368897 UPJLBEBTELPTEJ-UHFFFAOYSA-N 347.805 4.775 30 1 EJEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 169335177 KVTNOAQWHDFEET-VGOFMYFVSA-N 335.447 4.994 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](N)c2ccccc2)c1 587904466 MPVAEBDGGZHDTQ-QFIPXVFZSA-N 347.845 4.797 30 1 EJEF CO[C@]12O[C@@H](C=C(C)C)Cc3c(C)ccc(c31)C(=O)C(C(C)C)=C2C 2356409139 AJMWFJQTFQBHGT-KSFYIVLOSA-N 340.463 4.871 30 1 EJEF CC=CC1=CC2=CC(=O)[C@]3(C)O[C@@](CCCCC)(OC)C[C@@H]3C2=CO1 2356436275 HDEPPKKHVHQOFH-HMXCVIKNSA-N 344.451 4.588 30 1 EJEF CCCCCCCCCCCCCC=C[C@H](O)[C@H](CO)N(C)C 2356694289 YRXOQXUDKDCXME-PMACEKPBSA-N 327.553 4.527 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cc(-c3ccccc3)ccc12 202402921 ZLOLEXJDVVMHOT-UHFFFAOYSA-N 338.366 4.867 30 1 EJEF C=CCSc1nc2ccccc2c2c1-c1ccc(OC)cc1C2=O 71341627 DIBJSVBJRZVEOB-UHFFFAOYSA-N 333.412 4.733 30 1 EJEF O=C(/C=C/c1cc[n+](Cc2ccccc2)cc1)c1cc2ccccc2o1 473151599 QYCRMGQJWBPUDV-ZHACJKMWSA-N 340.402 4.665 30 1 EJEF N#Cc1cc(F)c([C@@H]2NCCc3cc(-c4ccccc4)ccc32)c(F)c1 962660299 ICQMLZZMLGGXND-JOCHJYFZSA-N 346.380 4.739 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(CC[C@@H](C)CC(=O)O)CC=CC=C1C(=O)OC 2356677297 OJNZPILJVMGXRY-LDBYXDLTSA-N 348.483 4.916 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 103523009 FUPIDGMOVYXVNA-FDCFBWIESA-N 345.826 4.711 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587187499 ICHPJNLFHADQAU-JTQLQIEISA-N 331.297 4.756 30 1 EJEF C=CC[C@H](C)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349933 CXFCTNMVOQIJPH-JBZDTAIVSA-N 340.394 4.861 30 1 EJEF N#Cc1ccc2c(c1)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587508379 VKSQFRZKWDZOBU-QHCPKHFHSA-N 343.426 4.634 30 1 EJEF C=C[C@@]1(CCC)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962631251 DKWJPRZSZBTWHL-FYYLOGMGSA-N 332.491 4.615 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C)OCCO5)[C@H]1CC[C@H]2C#N 2356499518 FUZCPLHZMKOTCW-QKKHWQHCSA-N 341.495 4.832 30 1 EJEF C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 14486124 PCIAHXQFOUORIJ-UQYSYHQNSA-N 344.495 4.698 30 1 EJEF N#C[C@H]1C(=N)OC2=C(CCc3ccccc32)[C@@H]1c1ccccc1Cl 169689467 HJSQVHRQYHTRGV-AEFFLSMTSA-N 334.806 4.928 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(C)cc1C)CC2=O 587468885 KSSQWQNSZNCWPY-JOCHJYFZSA-N 349.430 4.736 30 1 EJEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1 587503661 HLWTVYXFBYNKME-QHCPKHFHSA-N 345.442 4.957 30 1 EJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC 2356666009 IERFJNYLIMUXLR-WYBOHUHJSA-N 334.500 4.656 30 1 EJEF C=C1CC[C@H](C)[C@](C)(CC[C@H](C)CC(=O)O)CC=CC=C1C(=O)OC 2356677298 OJNZPILJVMGXRY-WJPUGNRLSA-N 348.483 4.916 30 1 EJEF CC(=O)O[C@H]1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1 13919437 KLJWBHOANQDKKM-UCPLLFFYSA-N 328.411 4.736 30 1 EJEF CC1=C(C)C(=O)C([C@@H](CCCCCCO)c2ccccc2)=C(C)C1=O 43260181 GDTKQVSBONGHKE-IBGZPJMESA-N 340.463 4.518 30 1 EJEF Cc1ccc(/C(=N/O)NC2CCC2)c(Oc2ccc3ccccc3c2)n1 72184265 HECWBTHHZCVLJN-UHFFFAOYSA-N 347.418 4.613 30 1 EJEF CCCCCCCO[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@H]2CC[C@H]1O2 103020492 FLQBGDIWLWXWCJ-IRRXTAOVSA-N 338.488 4.721 30 1 EJEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(Cl)c1C#N)CC2=O 587462046 VXUANWLBUDVGPJ-GOSISDBHSA-N 341.794 4.576 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)C(C)(C)C)c1 587905550 ZCWMIYZQTBIZRU-UHFFFAOYSA-N 341.838 4.733 30 1 EJEF Cc1coc2c1[C@H](OC(=O)CC(C)C)[C@@]1(C)C(=CCC[C@H]1C)C2=O 14453064 FWENKENVKHNNFP-CAYVGHNUSA-N 330.424 4.777 30 1 EJEF biogenic C[C@@H](C#N)C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501924 CUTLKPJMNUOINV-WAIKUNEKSA-N 345.442 4.976 30 1 EJEF CC(=O)c1c(C)[nH]c(-c2[nH]c3ccc(F)c(Cl)c3c2C#N)c1C 587632827 ROTXYUURZRURDG-UHFFFAOYSA-N 329.762 4.647 30 1 EJEF C=CC(C)(C)c1nc2c(Br)ccc(Br)c2[nH]1 587954333 PGDJZFXCXQGKTM-UHFFFAOYSA-N 344.050 4.552 30 1 EJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCC1CC2C1 963196062 QJPISIUNNYEKRX-KMETYDHUSA-N 328.459 4.825 30 1 EJEF C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@]2(C)CCC(=O)OC 14508607 CXOXYGZFBDGZJN-UTKZUKDTSA-N 328.452 4.693 30 1 EJEF biogenic C/C(O)=N\c1ccc(-c2cnc3ccc(-c4ccc(F)cc4)nn23)cc1 82082539 VDOOBKCGBYKYPA-UHFFFAOYSA-N 346.365 4.810 30 1 EJEF CC(C)CCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 101535368 GTLBQPFVUCUYRU-ZPHPHTNESA-N 337.504 4.787 30 1 EJEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccco2)/C1=C(\O)OC(C)C 104076259 QWGYYQQGSBTOQR-CQGUWYRNSA-N 343.423 4.676 30 1 EJEF Cc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C#N 587188631 RYIMMABNACIDSR-UHFFFAOYSA-N 335.370 4.506 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(F)(F)F)s1 587912597 LHHQSXKFTHTBGC-UHFFFAOYSA-N 344.741 4.555 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@@H]1OC)OC2=O 33938139 ODVCRTZCBFWAOL-WSTZPKSXSA-N 342.435 4.907 30 1 EJEF biogenic Oc1ccc(-c2[nH]c3ccccc3c2/C=N/Nc2ccccc2)cc1 73198027 LUWSWNGSGQRIST-HYARGMPZSA-N 327.387 4.987 30 1 EJEF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=N\N/C(S)=N/c1cccnc1 82068052 AGCQRHMSUBODLQ-DUJGUCEKSA-N 342.512 4.903 30 1 EJEF N#C[C@@H](Nc1ccccc1O)c1ccccc1OCc1ccccc1 103260305 CCXQJVYVAIYIOC-LJQANCHMSA-N 330.387 4.648 30 1 EJEF CC[C@H](C)n1cc(Cl)c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)n1 587080833 SYQVMGNQIHQODO-QMMMGPOBSA-N 334.210 4.576 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(F)ccc3C(F)(F)F)coc2c1 587278284 MLYVYPRXAOMAIO-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF CCCCCCCCCCCC(=O)c1cc(=O)c(O)c(O)cc1C 1857595905 NKUVYSLWWNAPMN-UHFFFAOYSA-N 334.456 4.870 30 1 EJEF CN(CCc1ccccc1)[C@H]1CC[C@H](c2c[nH]c3ccc(C#N)cc23)C1 64447896 UWAQQMMDYFJRCC-PMACEKPBSA-N 343.474 4.850 30 1 EJEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(F)cc3)cc2)SC1=O 101127832 YJNXXGGUQLYOBB-IBGZPJMESA-N 328.408 4.899 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(C#N)c2ccccc12 587898888 UBGAZBZBTMEERI-UHFFFAOYSA-N 331.802 4.968 30 1 EJEF CCCCCCc1ccc(C#Cc2cc(C(=O)OC)c(N)s2)cc1 1772635161 ULASJBWDQHMTJE-UHFFFAOYSA-N 341.476 4.640 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@@]21C 2356522218 ZGPJMFUBGMSEDV-YHBQJITHSA-N 328.408 4.697 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2ccccn2)c1 587905409 SJIFNNUHDLNWAF-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF CCCCCCCCCCCCCC[C@@H](N)CNCC(=O)OCC 43285481 GAENPTMDYXMKQI-LJQANCHMSA-N 342.568 4.558 30 1 EJEF C=CCOC(=O)OC1=CC(=O)S[C@]1(C)CCCCCCCC 43450533 XDDLDGZVXOBPAM-QGZVFWFLSA-N 326.458 4.992 30 1 EJEF CCC/C=C\Cc1ccccc1/C=C\CC[C@@H]1OC(O)=C(O)C1=O 100909470 GOALKIWPDIIWLC-RAPZLHFUSA-N 328.408 4.632 30 1 EJEF C/C(=C/CO)CC/C=C(\CO)CC/C=C(\C)C(=O)/C=C(\C)C(C)C 238730983 TXHUPZWOUSBILR-VRZNKDDQSA-N 334.500 4.522 30 1 EJEF biogenic N#Cc1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1 587076113 JBNVETNJLXQDMV-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF CC(C)(C)OC(=O)N1CC[C@@H]1c1[nH]c2cc(Cl)c(F)cc2c1C#N 587631540 FGLJJEYFJQTZEO-CQSZACIVSA-N 349.793 4.514 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(C(C)C)c1 587903966 XBZFPDNPGRSVCV-UHFFFAOYSA-N 328.795 4.570 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(OC(F)(F)F)c1 587914489 GXKLGNRRXCECMD-UHFFFAOYSA-N 340.728 4.955 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C 2356307787 SGQKAJDGWMDIOH-MMJDEMFQSA-N 328.496 4.970 30 1 EJEF C=C(C)C[C@](O)(c1nc2cc(Cl)c(Cl)cc2[nH]1)C(F)(F)F 28954241 ITPPPDAXAFSOBM-LBPRGKRZSA-N 339.144 4.586 30 1 EJEF C[C@H]1CCC[C@@H](C)N1CCC[C@@](C#N)(c1ccccc1)c1ccccn1 29548481 JQCNFIIZHBLYGJ-ZRCGQRJVSA-N 347.506 4.934 30 1 EJEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 105510961 OBTBUXZQFKXPLD-GAHMZDKSSA-N 337.423 4.959 30 1 EJEF C=C1CC[C@@H]2[C@@H](C=C[C@](C)(O)CC[C@H]1OC(C)=O)CC[C@@H]2C(C)C 253810768 XBAFJMNDOVYNFK-ONUIULTDSA-N 334.500 4.654 30 1 EJEF N#Cc1ccc2[nH]cc(CC[C@@H]3CCCCN3CCC(F)(F)F)c2c1 45338044 XISGEAWOWDKFGS-INIZCTEOSA-N 349.400 4.779 30 1 EJEF N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccc(F)cc12 73160370 RXZAGMRNNCOIIA-UHFFFAOYSA-N 344.798 4.897 30 1 EJEF C=C(C)CO[C@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099880 WMZANLDTQRTLLT-SFHVURJKSA-N 341.410 4.945 30 1 EJEF O=C(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587628787 PZGYROQIVUQIRK-UHFFFAOYSA-N 333.590 4.724 30 1 EJEF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 2356441443 SABQHVWRNLPVTQ-OBUJGBQQSA-N 332.484 4.864 30 1 EJEF C=CC(C)(C)c1cc(O)c2oc3c(ccc4ccoc43)c(=O)c2c1O 15252056 XYTVIOHQRFERMN-UHFFFAOYSA-N 336.343 4.567 30 1 EJEF endogenous,in-man COc1cccc(OC)c1C(=O)/C=C/c1ccccc1C(F)(F)F 72109903 QASUCCHCBAQYKR-ZHACJKMWSA-N 336.309 4.619 30 1 EJEF CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 169335165 LBPZBQRQPZGHBV-YRNVUSSQSA-N 349.430 4.539 30 1 EJEF CCCc1c(O)ccc2c1O[C@@H](c1cccc(C#N)c1Cl)CC2=O 587459054 BHRVGWWFWOCSLR-QGZVFWFLSA-N 341.794 4.576 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(C)c1Cl 587900660 SIXYTSFTPOCGLY-UHFFFAOYSA-N 336.174 4.618 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)cc2C)cc1 587906719 PQTMLZHWXJDDEB-UHFFFAOYSA-N 336.822 4.551 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)sc2c1 587920511 IUBQMXGJHDYVAH-UHFFFAOYSA-N 331.849 4.647 30 1 EJEF C[C@H]1CC(C)(C)N(c2ccccc2)N1[C@H](S)Nc1ccccc1 2356814899 CMHYASSAJHXBKP-MAUKXSAKSA-N 327.497 4.606 30 1 EJEF N#Cc1ccc2[nH]cc(C3=CC[C@@H](NCCc4ccccc4)CC3)c2c1 29556842 SXOIMVLWRLQDBK-HXUWFJFHSA-N 341.458 4.808 30 1 EJEF C=C(C)CC[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811774 HGBFNCJJVXMUEP-BZNIZROVSA-N 326.253 4.694 30 1 EJEF C=C1CC[C@H]2CCC=C(C(=O)CC(C)=C[C@@H](OC(C)=O)C1)C2(C)C 2356802559 SKCHLYIPAWXPTH-MSOLQXFVSA-N 330.468 4.926 30 1 EJEF C=C1CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O 3833840 ZHVKQLMQUPEPHX-GFCCVEGCSA-N 325.246 4.698 30 1 EJEF N#Cc1ccc2c(c1)[C@@H](NC1CCCCC1)/C(=C\c1ccccc1)C2=O 147484574 SMZCXYAVWKTVAZ-MUIAGPEESA-N 342.442 4.802 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(C1CCCCC1)CC2=O 587469639 OHGRHECPLCZZLP-FQEVSTJZSA-N 327.424 4.543 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)c3c(OC)cc(=O)oc3C[C@]21C 2356827680 IOJAEVLONPDUJK-QYRPDUKASA-N 328.452 4.625 30 1 EJEF Cc1ccc(-c2nc(-c3nc4cccc(C#N)c4[nH]3)c(C)s2)cc1 587013226 PLPJXXLSHVNTPC-UHFFFAOYSA-N 330.416 4.842 30 1 EJEF CCCCCC#C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817826 DSHFNVJTIXMKGD-PXAZEXFGSA-N 338.264 4.747 30 1 EJEF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587931895 UOOKQDTVMCCFJU-BFUOFWGJSA-N 337.810 4.542 30 1 EJEF Cc1ccc(SCC(=O)[C@H](C#N)c2nc3ccccc3s2)cc1 4645768 NXGJVLBHMXPRBZ-AWEZNQCLSA-N 338.457 4.573 30 1 EJEF N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1 26661450 XTRTWLAGVWOKQO-UHFFFAOYSA-N 345.446 4.544 30 1 EJEF CCCCCCCCC(=O)Oc1ccnc2cc(OC)cc(OC)c12 49695068 LFDHGPDFUBRICT-UHFFFAOYSA-N 345.439 4.908 30 1 EJEF CCN(CC)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 71330439 OFOBSHPHDGKDHI-JYFOCSDGSA-N 348.490 4.895 30 1 EJEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@@H](OCC)[C@@H]1C3 523041818 SEBSSAWZGCYWIL-VRLLHIJOSA-N 344.495 4.975 30 1 EJEF biogenic Cc1ccc2c(ccc3nc(C#Cc4ccc(Cl)cc4C)[nH]c32)n1 587067120 OJVDHARFEOZRCD-UHFFFAOYSA-N 331.806 4.781 30 1 EJEF CCCCCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1 103279124 RTCHPEMJGHVGCN-UHFFFAOYSA-N 349.515 4.893 30 1 EJEF CCCCCCCCCCCCCC[C@@H](C[C@H](O)CO)C(=O)O 113807204 MLQSJCKTTGXTJK-ROUUACIJSA-N 330.509 4.522 30 1 EJEF Cc1ccc(-c2nc3cc(Br)c(C)c(C)c3[nH]2)cc1C#N 587187518 IKPYJJPQGSBRSH-UHFFFAOYSA-N 340.224 4.789 30 1 EJEF COC(=O)C=C(C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@H]1C 2356441442 SABQHVWRNLPVTQ-NSGGIEJNSA-N 332.484 4.864 30 1 EJEF O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1 28564088 SNRTVQGDEVGTKE-OEAKJJBVSA-N 340.386 4.614 30 1 EJEF C[Si](C)(C)C#Cc1cc(-c2nc3c(F)cccc3s2)ccc1N 195385407 CPNKXNOSXJRHAQ-UHFFFAOYSA-N 340.499 4.914 30 1 EJEF Cc1cccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587506292 OSPAOXSJBVUSSB-HSZRJFAPSA-N 345.442 4.957 30 1 EJEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1CC1CCCCC1 1772587215 BANOSSDEIHMRKA-UHFFFAOYSA-N 332.403 4.713 30 1 EJEF CCN1C(=S)OC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc21 13488882 CFQMMYOYPCDNTL-UHFFFAOYSA-N 340.423 4.741 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495789 ORVROQPLYIDWBD-NJLNBYHBSA-N 330.468 4.638 30 1 EJEF endogenous,in-man COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 95873101 CPQJFNMMVRZCBF-HXUWFJFHSA-N 333.431 4.896 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CC2)C1 100789586 IUBIDMAHZPMISI-PARPOCPVSA-N 337.507 4.576 30 1 EJEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)F 587633836 NSKBCJNGYAMNNL-UHFFFAOYSA-N 349.152 4.706 30 1 EJEF C=C1C[C@@]2(C)CCCC3=CC(=O)C=C[C@@]32c2ccc(OC)c(OC)c21 203766513 WMMWUTBSOHTVEA-YADHBBJMSA-N 336.431 4.614 30 3 EJEF C[C@@H]1CCCC/C1=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 101220443 PSORHSVNOKESRG-GMVXBXSFSA-N 330.413 4.696 30 1 EJEF CC[C@@H]1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1C(=O)CF 299849623 NYJNOOYXFFJBOX-BILPMHSYSA-N 344.470 4.695 30 1 EJEF CCCCCCCc1cc2c(O)nc(O)nc2nc1-c1ccccc1 587561575 RPVKBITZLRWKNT-UHFFFAOYSA-N 337.423 4.616 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(Cl)cc2c1 587909348 TXKMWOXKXDYXNJ-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CC#CCCCCCCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587957356 YJKZZWZEPSXGNH-UHFFFAOYSA-N 338.430 4.794 30 1 EJEF Cc1nc(O)c(C(=O)C=Cc2ccc(Cl)cc2)c2c1CCCC2 1857623109 DFSAOIFLVNFDSR-UHFFFAOYSA-N 327.811 4.524 30 1 EJEF COc1cccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)c1OC 1857631699 DYIYXOFVMQJBHV-CJQREAPYSA-N 334.415 4.924 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(CO)[C@@H](OC(C)=O)CC[C@]23C)C1 2356615239 AUMHUSASFFPCHH-FTMCFMMZSA-N 346.511 4.656 30 1 EJEF CC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4C(=O)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356688351 WNSVHUKQYKENBT-WXEUSARHSA-N 330.512 4.905 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CC(=O)c1ccoc1 15167968 DVUUHZNLLSLOKO-BVPXEZJJSA-N 344.451 4.804 30 1 EJEF biogenic COc1cc(/C=N/c2cc(C(C)C)c(O)cc2C)cc(OC)c1OC 95595802 TWXSNABFGIWQKN-SRZZPIQSSA-N 343.423 4.600 30 1 EJEF C=C1CC[C@H]2[C@@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)C1 100790877 BTALPKCJJIAODE-PMVMPFDFSA-N 337.507 4.720 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 103543883 PLPZASPMFUDSQC-PJCCXHTNSA-N 345.826 4.711 30 1 EJEF COc1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1Cl 587915933 WRNKBOQNIKVWLT-UHFFFAOYSA-N 325.166 4.550 30 1 EJEF CCN(CC)c1ccc(/C=N/Nc2ccnc3ccc(OC)cc23)cc1 29135411 WZGLSAXAMYWEHN-HZHRSRAPSA-N 348.450 4.536 30 1 EJEF Cc1ccccc1/C=C1\S/C(=N\C(C)C)N(c2ccccc2)C1=O 49125851 MXIMOPSLLYZEQA-PQDITWEDSA-N 336.460 4.880 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)cc1C(F)(F)F 587914079 WLLPYWTYPNUPAI-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF CCN(CC)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587916674 RMEZQWRTEFXPOM-UHFFFAOYSA-N 345.845 4.729 30 1 EJEF C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 2356382340 XFBAWFCNSXQJPU-KCLUMXDGSA-N 330.468 4.618 30 1 EJEF C=C1CCC[C@@]2(C)[C@H]1C[C@@]1(C)CC[C@](O)(C(C)C)C1=C[C@H]2OC(C)=O 2356697766 OXGDPFIFMLXOFI-SSXICUSMSA-N 346.511 4.798 30 1 EJEF O[C@H](CCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 49070569 JTXDZUWPNVVKQF-LLVKDONJSA-N 332.259 4.593 30 1 EJEF in-vivo CCCCCC(=O)[C@@]12C=Cc3c(CC=C(C)C)ccc(O)c3[C@@H]1O2 2356328373 UCRMMVOOLKOJII-SFTDATJTSA-N 326.436 4.887 30 1 EJEF C=C[C@]1(C)C=C2[C@H](OC)C[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]2CC1 2356332054 ZUSLUFQEEHEEBP-MKXNZWAPSA-N 346.511 4.920 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO 2356617110 RBLSXVITVQCZSU-WCUWYRCVSA-N 336.516 4.737 30 1 EJEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCC(C)(C)C)c(C)c1 72101296 NXOKGGDZQZUKHR-UHFFFAOYSA-N 341.455 4.571 30 1 EJEF Cc1cc(C#N)cc(C)c1Nc1cccc(Nc2ccc(C#N)cc2)n1 584653460 NWTLWRJTLBOVFC-UHFFFAOYSA-N 339.402 4.929 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(S)o2)cc1 587918685 FDVURIZWCSDPJE-UHFFFAOYSA-N 341.819 4.692 30 1 EJEF O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCCC3)n2)c1 1857634749 SUAABQWPORXPTM-UHFFFAOYSA-N 330.413 4.840 30 1 EJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 211243138 UEXMYUKBZWZWNP-PNLDKMGZSA-N 329.528 4.742 30 1 EJEF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CCC2=CC(=O)C[C@]21C 255221553 JPRCDDUSWVRUKY-JPKYEYPISA-N 330.512 4.905 30 1 EJEF CC1=C(CCCCCCCC[C@@H]2CO2)C(=O)c2ccccc2C1=O 1857616500 NGNDABFKZFTOOY-MRXNPFEDSA-N 326.436 4.902 30 1 EJEF C=CCCCCCCCCOc1ccc2oc(=O)c([N+](=O)[O-])cc2c1 13737802 LEKNCFSLUJLQTL-UHFFFAOYSA-N 345.395 4.997 30 1 EJEF CCCCCCCC[C@H]1O[C@H]1C/C=C\CCCCOCC(=O)O 43366116 YPTMDSSMBPSYPO-OAAMNHTFSA-N 326.477 4.722 30 1 EJEF C=C1C[C@H](C)[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 138005169 AZJPPZHRNFQRRE-YMPRXVIZSA-N 337.507 4.663 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cc(F)cc(Br)c3[nH]2)c1 587188336 QCZHFKSXKLCAMH-SECBINFHSA-N 344.187 4.759 30 1 EJEF C=CC[C@@](C)(N)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587257951 RUIQRTSEJNPAHM-LJQANCHMSA-N 334.448 4.590 30 1 EJEF CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1)c1cccc2ccccc12 1767383 KNVTZIDAGQXKIV-RTWAWAEBSA-N 329.399 4.675 30 1 EJEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(Cl)cc2)CC1 169312749 QOKYEIBUFAVILS-SLDJAQPHSA-N 349.931 4.663 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@]3(C)O[C@H]3[C@H]21 261494669 VSQGBNUBIDZRPJ-DJSBCALVSA-N 330.468 4.947 30 1 EJEF world C=CCc1cccc2nc(Cc3ccc(Br)c(C)c3)[nH]c12 586975903 GWWCMKAKNATOKN-UHFFFAOYSA-N 341.252 4.953 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc(-c2ccccc2)s1 587920343 DQBBAYMYCMATGO-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@]12CC[C@@](C)(Br)[C@@H](Cl)C2 14860848 AOCXQJSHHUIKPB-CFVMTHIKSA-N 333.697 4.863 30 1 EJEF biogenic CNC(=O)C(C)(C)C#C/C=C/C[C@@H](C)Cc1cccc2ccccc12 29488431 OZNUHEZQCSOMKA-DUMMIQTOSA-N 333.475 4.740 30 1 EJEF C[C@H]1CCC[C@@H](C)N1CCC[C@](C#N)(c1ccccc1)c1ccccn1 253700211 JQCNFIIZHBLYGJ-MZKRTTBSSA-N 347.506 4.934 30 1 EJEF CC(=O)c1ccc(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)cc1 586879124 DWIGXQFUJKKIFR-UHFFFAOYSA-N 337.382 4.971 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@@H]3SCCc4sccc43)nc2c1 587036874 OTCISTUSDAIMNR-CQSZACIVSA-N 331.853 4.528 30 1 EJEF CCOc1c(Cl)cc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587899507 DKVZVIMTKARPHO-UHFFFAOYSA-N 349.213 4.613 30 1 EJEF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587952122 YIYUGNXDYPNPFA-NSHDSACASA-N 348.793 4.776 30 1 EJEF COc1ccc(C(=O)/C=C/c2cccc(F)c2)c2c1C=CC(C)(C)O2 84653991 QEGSCEBLUWBQSH-VQHVLOKHSA-N 338.378 4.915 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@@H]12 100777870 ORVROQPLYIDWBD-HYQRACIJSA-N 330.468 4.638 30 1 EJEF endogenous,in-man Cc1ccc(C(=O)c2coc3cc(C#N)ccc23)cc1C(F)(F)F 587277624 BDXUKHGJZBCLMR-UHFFFAOYSA-N 329.277 4.863 30 1 EJEF N#Cc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587501488 AVDYNAOXXCYGPB-GOSISDBHSA-N 337.806 4.797 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1CC#N 587913655 AYMIQCXEHGUKAR-UHFFFAOYSA-N 349.739 4.833 30 1 EJEF C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)s3)ccc2c1 34189940 MHAQFNSWCQLYOT-OAHLLOKOSA-N 347.487 4.862 30 1 EJEF C/N=C(\O)c1cccc(-c2nccc3[nH]nc(C4CCCCC4)c23)c1 74388494 JRDOASDQKOUENS-UHFFFAOYSA-N 334.423 4.607 30 1 EJEF Cc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)c(C)c1 29041062 JEFASLLGRFRSGF-UHFFFAOYSA-N 328.367 4.799 30 1 EJEF C[C@@H](C#N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 299821009 RUSXTWFXTUGHQG-NOXLBMJWSA-N 342.527 4.626 30 1 EJEF CCN[C@H](CC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905730 GESVRXDWBDCDKT-LJQANCHMSA-N 327.855 4.809 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2sc(S)nc2c1 587920185 DGQZRWWMXUNJPN-UHFFFAOYSA-N 331.849 4.647 30 1 EJEF N=C1N=C(c2ccccc2)/C(=N/Nc2cccc3ccccc23)S1 100491739 XRXNUYCGYFBADC-LRHRSDTJSA-N 330.416 4.736 30 3 EJEF O=C(CCCCC#Cc1ccccc1)c1ncc(-c2ccccn2)o1 13611941 BKXUCICJCJUBJI-UHFFFAOYSA-N 330.387 4.531 30 1 EJEF C=C(C)[C@@H]1CC[C@H]2[C@]3(C)CCC(=O)[C@@]3(C)CC[C@]23C[C@]13CCC(=O)O 36416597 YMWZSNQZURFZMX-RHSMJXSCSA-N 344.495 4.999 30 1 EJEF biogenic,in-vitro CCCCCCCCCCCCCC[C@H](CO)NCC(=O)OCC 43285057 VGYCDQZZXONGSZ-LJQANCHMSA-N 343.552 4.591 30 1 EJEF CCc1ccc(C/N=C/CC(=O)c2ccc(Br)cc2)cc1 136389626 KKOMWGRSSYOGPI-UDWIEESQSA-N 344.252 4.855 30 1 EJEF C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2ccncc2)C[C@H]1C(=C)C 299833923 PCYDSOZWKUQKSQ-SVFBPWRDSA-N 325.452 4.979 30 1 EJEF CC(=O)/C=C/c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524558 OONXOPCDKRACFP-XYXUZSOXSA-N 346.426 4.874 30 1 EJEF C#CCN[C@@H]1CCc2c(OCc3ccc4ccccc4c3)cccc21 1857747454 WKXWUAVDSONYMR-JOCHJYFZSA-N 327.427 4.629 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@@H]12 100777871 ORVROQPLYIDWBD-IJWYGXDFSA-N 330.468 4.638 30 1 EJEF endogenous,in-man Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccccc1Cl 103887145 DAHZRHBLKVQWJE-YBFXNURJSA-N 327.840 4.873 30 1 EJEF CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)N=C(c1ccccc1)C2 169334249 CJQQOSFGYFKTOT-UHFFFAOYSA-N 330.431 4.944 30 1 EJEF C=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@@H]1CCC2=O 238754573 NUOVUYJGGZJZBZ-PZBISTMVSA-N 330.468 4.618 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@H]12 299808864 ANMNVBUOFSRPMF-MFULOSOBSA-N 331.500 4.776 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCCC(C)=CCO 2356388355 BOVFKJJRUSBLPS-KOUHRCEDSA-N 334.500 4.959 30 1 EJEF C=C1CC[C@@H]2[C@H](COC(C)=O)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)O 2356562198 PWYIITFCWUJCMR-HUUJSLGLSA-N 348.483 4.749 30 1 EJEF C=CCc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2 13383558 NOCFZVAZFGCLEH-RBZFPXEDSA-N 340.419 4.678 30 1 EJEF biogenic,in-vitro CC(=O)O[C@]12C[C@@H]3CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@@H]4[C@@]3(C)C[C@H]1O2 64559890 OXTRKYJDMLCQJI-FJWDNACWSA-N 332.484 4.687 30 1 EJEF O=C(/C=C/c1cccc(O)c1)c1cc2c(ccc3ccccc32)oc1=O 98082229 BXKIGVHUKPFUCL-CSKARUKUSA-N 342.350 4.548 30 1 EJEF N#C[C@H](Nc1ccccc1O)c1ccccc1OCc1ccccc1 103260306 CCXQJVYVAIYIOC-IBGZPJMESA-N 330.387 4.648 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 238768064 WPQMVASLVXEISM-XTKDNXAFSA-N 334.500 4.944 30 1 EJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(C(C)(C)C)cc1)O2 587386946 MWXBIFZBPSIXSO-JOCHJYFZSA-N 348.446 4.649 30 1 EJEF N#Cc1c(-c2ccc(-n3cccn3)cc2)[nH]c2cc(Cl)c(F)cc12 587631663 GPEWLVSFYNPUGZ-UHFFFAOYSA-N 336.757 4.685 30 1 EJEF C=CCC[C@]1(CC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813026 MOBDKWKJCIWJAM-ZBEGNZNMSA-N 326.253 4.694 30 1 EJEF C=C1C=CO[C@H]1OC(=O)C=C(C)CCC=C(C)Cc1cc(C)co1 2356517590 OADOLQVJFHCCSN-FQEVSTJZSA-N 328.408 4.773 30 1 EJEF CCCCCCCCCCCCCC[C@@H](CO)NCC(=O)OCC 43285054 VGYCDQZZXONGSZ-IBGZPJMESA-N 343.552 4.591 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2cc(C(=O)O)ccc12 587911067 GTZRMZJEGUTOEL-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF C[C@H]1C/C(=N\O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(C)O)[C@@]12C 40423102 SIGOJUNFTXCHLU-MMJJRIEJSA-N 333.516 4.856 30 1 EJEF COc1ccc(C(=O)/C=C/c2ccccc2-c2ccc(F)nc2)cc1 299859248 FPSRRSREUAEGHQ-XYOKQWHBSA-N 333.362 4.792 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(CC(=O)O)C(=O)O 2356741215 VTLLVHKCLALDAF-RZQQEMMASA-N 334.456 4.661 30 1 EJEF COc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1 2007959 DQODOHWZJJQGIB-XQNSMLJCSA-N 330.431 4.732 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 27434187 QRBQTBMHAOMKGV-ZLOGCJJISA-N 331.500 4.776 30 1 EJEF COc1ccc2[nH]c(CC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1 103239360 XLQURWSUTJBSPS-FNORWQNLSA-N 334.419 4.666 30 1 EJEF C=C[C@]1(C)C=C2[C@H](O)C[C@H]3C(C)(C)CC[C@@H](OC(C)=O)[C@]3(C)[C@H]2CC1 238766413 RBWNIRPWFHOYGL-OUAXMAOMSA-N 346.511 4.654 30 1 EJEF C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253644119 GCZNCFBHXOGSAA-NRPPKWPHSA-N 325.452 4.825 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CC(=O)c1ccoc1 39093279 DVUUHZNLLSLOKO-FRTACKCFSA-N 344.451 4.804 30 1 EJEF COc1cc(/C=N/c2cc(C)c(O)cc2C(C)C)cc(OC)c1OC 95596022 OPIVDVJDDXPWNK-SRZZPIQSSA-N 343.423 4.600 30 1 EJEF O=C1/C(=C/c2ccccc2)[C@H](c2ccccc2)Oc2ccc(O)cc21 96923791 YALFFTTYNFBYQD-QUYTYNJFSA-N 328.367 4.792 30 1 EJEF C=C1CC[C@@H]2[C@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)C1 194989834 BTALPKCJJIAODE-YMPZKCBVSA-N 337.507 4.720 30 1 EJEF C=C(C[C@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12 2356468670 LUPDHBLMFRBDDB-SRVFGIOOSA-N 346.511 4.510 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@H](O)[C@@]3(C)COC(C)=O)C1 2356549585 HOEXPRMIKIXVIH-HJEMKOJISA-N 346.511 4.656 30 1 EJEF CCCCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O 36087910 UKFMQDIPIHONSO-OAQYLSRUSA-N 344.499 4.629 30 1 EJEF CC(/C=C/c1ccc(Cl)cc1)=N\O[C@@H](C)C(=O)Nc1ccccc1 49088255 NBQLDJOLRQLIEL-UAIZDQSOSA-N 342.826 4.773 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CC(=O)O 2356381779 YUIVXEVWYIALMF-IDPBPBMLSA-N 348.483 4.749 30 1 EJEF CC1(C)CC(=O)C=C(c2ccc(-c3ccc4[nH]ccc4c3)cc2)C1=O 61921068 MZOOSNZJLVHGJY-UHFFFAOYSA-N 329.399 4.786 30 3 EJEF C=CCc1cc(OC)c(O)c(-c2cc(CC=C)cc(OC)c2OC)c1 14727664 IRJPSJDQIIMZOY-UHFFFAOYSA-N 340.419 4.542 30 1 EJEF biogenic c1ccc(N/N=C(/Cn2cnc3ccccc32)c2ccccc2)cc1 36452416 SBDMRMWTKYJZJY-GFMRDNFCSA-N 326.403 4.553 30 1 EJEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)c(F)c3)c2O)O1 95590074 CQHAQJXLSNPWBB-QPJJXVBHSA-N 342.341 4.751 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CCC#N)(c1ccccc1)CC2=O 587467132 CYEAUIDXPVLNEV-NRFANRHFSA-N 335.403 4.509 30 1 EJEF CC1(C)[C@@H](C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1CC#N 587503700 HUFVMVKWORZAGY-FGSXEWAUSA-N 337.463 4.865 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)cc1 587905957 OEGPMEFGPBPAGT-UHFFFAOYSA-N 342.822 4.704 30 1 EJEF C=C1[C@@H](CC[C@H](C)CC(=O)OC)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356648897 SIICCOSLUNHIQW-KCDUSDJTSA-N 336.516 4.735 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3cccc(Cl)c3)c2n1 40428721 UNXXKODFVOTBFX-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF Cc1c(Br)ccc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c12 587187513 IJQPYODWHLANMT-JTQLQIEISA-N 340.224 4.928 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC[C@@H](CC(=O)O)C(=O)O 2356688210 RSEYVPTZBUIQHY-QCBUCWTNSA-N 336.472 4.741 30 1 EJEF CCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1 45356509 TUBGAHMSUYZNEG-DEDYPNTBSA-N 330.359 4.587 30 1 EJEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1/C=C/c1ccccc1 103168346 ARBYPORJBCSKJE-FLSMSTFGSA-N 340.426 4.531 30 1 EJEF Cc1ccc([C@@H](C#N)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509198 YOQSMOMZTOLAMX-CTNGQTDRSA-N 331.415 4.515 30 1 EJEF O=C(c1c(C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)C(F)(F)F 587633811 MWERKUFZNGECMA-UHFFFAOYSA-N 349.152 4.706 30 1 EJEF C=C1CC[C@@H]2[C@H](COC(C)=O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356562196 PWYIITFCWUJCMR-CTAFRAEOSA-N 348.483 4.749 30 1 EJEF C=C(C(=O)O)[C@H]1CC=C(C)CCC=C(C)C[C@H]1OC(=O)CC(C)C 2356651603 SVNYSSUCIZGDTL-QZTJIDSGSA-N 334.456 4.668 30 1 EJEF N#Cc1cc(C(=O)c2ccccc2)n2c1ccc1cc(Cl)ccc12 38483622 PZOJKLRUCLEFKW-UHFFFAOYSA-N 330.774 4.849 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc12 587083686 GIOLASAEEYRKPF-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C)c(Br)c1 587901319 ZDNCRMRIFLKERW-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C#N)cccc1C(F)(F)F 587913658 BBGLWBLASJAPDC-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF N#Cc1ccc(-c2ccc(-c3ccc([N+](=O)[O-])c4cccnc34)o2)cc1 1857642348 XDAGIFMJDYDXCV-UHFFFAOYSA-N 341.326 4.942 30 1 EJEF COc1ccc(-c2sc3ccccc3c2C#Cc2cncn2C)cc1 61948091 GGIYASBPSGCVHI-UHFFFAOYSA-N 344.439 4.710 30 3 EJEF C=CCN(C)[C@H](C#Cc1ccccc1)c1ccccc1C(F)(F)F 205716194 GKQWTMXJGPOHIQ-LJQANCHMSA-N 329.365 4.916 30 3 EJEF CN(CC#CCCC1SCCCS1)CCCc1ccccc1 13821697 JRHPOCOQFFUPAR-UHFFFAOYSA-N 333.566 4.531 30 1 EJEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)C(C)(C)NC 84707082 PSRSCSPMCOIXPO-OALUTQOASA-N 329.569 4.797 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(Cl)c1Cl 587899710 HXZKYNXBWKZBEK-UHFFFAOYSA-N 339.605 4.868 30 1 EJEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@H](O)[C@@H]5C(C)(C)CCC[C@@]453)(C2)[C@H]1C 2356437382 QQVXUHFOESUWNL-QINAFIJHSA-N 330.512 4.919 30 1 EJEF C=CCCC=C(C)C[C@H](C)C=CC=CC[C@@H]1C[C@H](O)[C@@H](C)[C@@](C)(O)O1 2356555506 XQXASYPXMXVQCZ-YXIAPDDASA-N 348.527 4.922 30 1 EJEF Cc1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1 6566783 NBLRVRMPXULHPB-YYADALCUSA-N 340.430 4.930 30 3 EJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4ccn(C)c4c3)C2)cc1 36389353 PPOZLKOYDWBCAX-GOSISDBHSA-N 331.415 4.717 30 3 EJEF O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccc(N2CCCCC2)cc1 64528009 AQROUNBXZOGELP-CSKARUKUSA-N 342.420 4.543 30 1 EJEF C[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73297770 FZNZGMFIQUERAL-LBPRGKRZSA-N 336.345 4.522 30 1 EJEF C[C@@H](C#N)c1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1 587188353 QLCSVNZIUJFGEJ-VIFPVBQESA-N 344.187 4.759 30 1 EJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]21C 2356627653 RFJFPBDVFLHGSK-FHZOWUJFSA-N 332.484 4.974 30 1 EJEF CCCCCCCCCCCCc1csc([C@@H](O)[C@@H](N)CO)c1 43279094 OZAYENWRFFXDJB-HKUYNNGSSA-N 341.561 4.565 30 1 EJEF C=CCc1cccc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc12 587133673 YWQAOTJLDBAGBC-UHFFFAOYSA-N 349.192 4.968 30 1 EJEF C=CC[C@H](C)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813532 OLCOJXLLMLCEMD-USBNGQNGSA-N 326.253 4.550 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC(C)=O)[C@@H](O)CC[C@]23C)C1 2356549577 HOEXPRMIKIXVIH-FTMCFMMZSA-N 346.511 4.656 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C(C)CC)[C@@H]2C 2356595327 BYDUDGIJBAXSFD-HRDWYUFVSA-N 330.468 4.782 30 1 EJEF CCCCCCCc1cn(C[C@H]2Cc3c(ccc4ccccc34)O2)nn1 49709482 IIUZUJKWXKTALE-LJQANCHMSA-N 349.478 4.948 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2[C@]1(C)CO1 253647212 RUTUFQZITDCWGJ-PTRUQLRHSA-N 330.512 4.715 30 1 EJEF Cc1c(C(=O)c2coc3cc(C#N)ccc23)cccc1C(F)(F)F 587279060 YWVAEQHQZKBRFC-UHFFFAOYSA-N 329.277 4.863 30 1 EJEF C=CCC[C@]1(CC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815300 ZZRVQUOPPKNZMU-ZBEGNZNMSA-N 326.253 4.694 30 1 EJEF CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccc(C#N)cc1 1857599464 GBTSVPXKAKDKQS-UHFFFAOYSA-N 340.448 4.906 30 1 EJEF Cc1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1 28475711 LAPUPFFBUOFEOJ-UHFFFAOYSA-N 326.808 4.987 30 1 EJEF CC(C)(C)c1ccc(-c2ccc(CN=C(N)N)c3ccccc23)cc1 95595670 WQYWRPWZSMNTBO-UHFFFAOYSA-N 331.463 4.578 30 1 EJEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1/C=C/c1ccccc1 103168344 ARBYPORJBCSKJE-KCQSEKJDSA-N 340.426 4.531 30 1 EJEF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 153037399 SGBLZTLTOQYIDO-CZWIXHKBSA-N 341.539 4.861 30 1 EJEF CCOC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1 587900697 PNDBGBMVWGLQKA-UHFFFAOYSA-N 349.213 4.579 30 1 EJEF C=CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903401 FJRICSQCVMVEAD-UHFFFAOYSA-N 340.806 4.516 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@H](C)CC=O 2356565437 WPQMVASLVXEISM-WCUWYRCVSA-N 334.500 4.944 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C=O)[C@H]1CCC(C)=CC(=O)OC 2356655474 GPBRQTOVZWAQMT-YHELAOLJSA-N 332.484 4.864 30 1 EJEF Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2cccc(C(C)C)c2)n1 72102090 NKOTUEWKPXTOGC-QOCHGBHMSA-N 339.439 4.537 30 1 EJEF COc1cccc(N(C)C(=O)c2ccc(-c3ccc(C#N)cc3)s2)c1 95583704 KFEGGLWSKYUEGX-UHFFFAOYSA-N 348.427 4.572 30 1 EJEF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C/C1=N/O)C2 101619872 VAPPWLUSZRLUPV-GCOLVZBTSA-N 333.472 4.704 30 1 EJEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1CC=C(C)C 2356572271 VNKGJUSYZMFRJX-UHFFFAOYSA-N 338.403 4.511 30 1 EJEF Cc1ccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c(C)c1 3607236 FGTGXIRVSXMELR-UHFFFAOYSA-N 341.201 4.969 30 1 EJEF C=CCc1cc2c(cc1O)C(C)(C)[C@@H](CCc1ccc(OC)cc1)O2 13453218 VOADRUOFYKAFQL-OAQYLSRUSA-N 338.447 4.801 30 1 EJEF C=C1C[C@H](CC)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CC2)C1 29319887 CHAXMGNWVCGIMO-QMZRJTEUSA-N 337.507 4.663 30 1 EJEF N#Cc1ccccc1NC(=O)Cc1cccc(Oc2ccccc2)c1 73222425 QOQKKTJVNFZJKL-UHFFFAOYSA-N 328.371 4.532 30 1 EJEF CC[C@@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 103872979 CSOBNZYDVJDYDW-NLZBBRFJSA-N 345.464 4.898 30 1 EJEF CCCCCCCC[C@@H]1CCC(=O)N1CCCCCCC(=O)O 169346973 OWZRJLNXWJWGCF-QGZVFWFLSA-N 325.493 4.763 30 1 EJEF C/C=C/C1=CC2=CC(=O)[C@]3(C)O[C@@](CCCCC)(OC)C[C@@H]3C2=CO1 238783708 HDEPPKKHVHQOFH-QHJSOZPLSA-N 344.451 4.588 30 1 EJEF CN(Cc1ccccc1)C[C@@H]1C[C@H]1c1cccc2cc(C#N)ccc12 253666611 CNKNXWRXIHFQMC-NZQKXSOJSA-N 326.443 4.947 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2C=O)cc1C 587900728 QJAKHVJTPARORF-UHFFFAOYSA-N 349.817 4.660 30 1 EJEF CC(C)=CCCC(C)=CC(=O)c1cc(O)c(Br)cc1O 2356460432 VJTRXVYGZCUUJN-UHFFFAOYSA-N 339.229 4.736 30 1 EJEF CCn1c(C/C=N/c2ccccc2)[n+](CC)c2cc(Cl)ccc21 13125122 AQWAOSZVJREGMW-FYJGNVAPSA-N 326.851 4.567 30 1 EJEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 33821008 ZIEYYQLAVAIGCP-VEPRGJRUSA-N 346.555 4.799 30 1 EJEF N#CC[C@]1(c2cc3ccccc3o2)c2ccc(F)cc2C[C@H]2CCCN21 963087601 DBQOYISPYCVLJZ-XMSQKQJNSA-N 346.405 4.750 30 1 EJEF CCCCCCCNCc1c(C)cc(C2CCCCC2)n(O)c1=O 1857612298 LOBYVJPLQCQSRW-UHFFFAOYSA-N 334.504 4.502 30 1 EJEF C(#Cc1ccc2[nH]ccc2c1)CCN1CCC(Cc2ccccc2)CC1 13813152 ILABISIOLQXNHJ-UHFFFAOYSA-N 342.486 4.864 30 1 EJEF C[C@H]1CCC[C@H](C)N1CCC[C@@](C#N)(c1ccccc1)c1ccccn1 29548487 JQCNFIIZHBLYGJ-SXWKCWPCSA-N 347.506 4.934 30 1 EJEF C=C1CC[C@@H]2C(C)(C)C[C@@H](OC)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1 238747655 ZOOLSWODYMPPIZ-IKVWTGGYSA-N 332.484 4.674 30 1 EJEF C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@H]1OC(=O)/C(C)=C/C 238754488 PZZAABXPYNOUPT-YXNLUDTBSA-N 332.440 4.588 30 1 EJEF N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c(C(=O)O)cccc12 587637530 BTQVHNBVQQMYPH-UHFFFAOYSA-N 331.158 4.712 30 1 EJEF CCCN[C@@H](C)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901696 NUIKMMINIXGIBX-HNNXBMFYSA-N 327.855 4.809 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1C(F)(F)F 587913976 RCYWEGNLVHBDQF-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1F 587914055 VDLNVQGQULGILI-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF C[C@@H]1C[C@]2(CS1)c1ccccc1CCN2[C@H](C#N)c1ccccc1 963192018 PVSOBFOSLNOHOD-HBGVWJBISA-N 334.488 4.530 30 1 EJEF N#Cc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1 13560442 FCSAXAFSJHHBEE-UHFFFAOYSA-N 325.371 4.818 30 1 EJEF CCn1cc(SCCCC/N=C2\CCCN2C)c2ccccc21 26403567 NHPFNIJPDXHAAI-FMQUCBEESA-N 329.513 4.658 30 1 EJEF CC(=O)N(O)[C@H](C)c1ccc(O[C@@H](c2ccccc2)C(C)C)cc1 29570432 MHHHSOGJMNENJZ-FOIQADDNSA-N 327.424 4.761 30 1 EJEF CN[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 153046856 HTVILJWNNLIWMP-HOFZUOGSSA-N 329.528 4.742 30 1 EJEF C#Cc1cccc(-c2nc3ccc(C(F)(F)F)cn3c2NC(C)C)c1 220343846 VSCCSUZOKQGWHC-UHFFFAOYSA-N 343.352 4.822 30 1 EJEF CC(C)[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 253634609 HCJQBDUSGVRKSO-QDJVIIKBSA-N 328.496 4.970 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(C(C)(C)C)c1 587904643 SNFMOMBBJOGLPU-UHFFFAOYSA-N 343.810 4.954 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C2(O)CCCC2)c1 587904672 UFILWFNSCUNRJH-UHFFFAOYSA-N 326.823 4.510 30 1 EJEF N#Cc1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1 587951405 ZMVSHZIUUGIDRB-UHFFFAOYSA-N 325.371 4.818 30 1 EJEF COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ccccc34)C2=O)ccc1O 1772597547 RRXYMYWWBNHYGO-NCZFFCEISA-N 345.398 4.712 30 1 EJEF O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O 2356316985 HVXYPRBDZPRCGP-UHFFFAOYSA-N 337.600 4.704 30 1 EJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 104071108 TUCMMPRWDOUJAY-SRIJWZPRSA-N 339.435 4.620 30 1 EJEF C#Cc1ccc2c(c1)Cc1c-2nc2cccc3c2c1-c1ccccc1C3=O 587206298 CFAWRWLCPHPOFZ-UHFFFAOYSA-N 343.385 4.999 30 1 EJEF N=c1c2c([nH]c3ccccc13)CC/C(=C\c1cccc(Cl)c1)C2=O 1857767120 ZYEHVHNDIKDHGS-JLHYYAGUSA-N 334.806 4.513 30 1 EJEF C=C1C=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O 3833836 JNOHYAULZURALP-CYBMUJFWSA-N 337.257 4.864 30 1 EJEF Oc1oc(-c2cccc3ccccc23)nc1/C=N/c1cccnc1Cl 103537849 RCNHTRGDUPIDLB-SSDVNMTOSA-N 349.777 4.999 30 1 EJEF C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1nccs1 169338742 SPWUSGVHSBPAJT-NVMNQCDNSA-N 334.857 4.756 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2c1 587151923 IZQJTNZZTNUTPF-QWRGUYRKSA-N 329.737 4.637 30 1 EJEF O=C1Oc2ccc(Cl)cc2N/C1=C\C(=O)c1cccc2ccccc12 1857643331 ZBYNMROKALMCMS-BOPFTXTBSA-N 349.773 4.591 30 1 EJEF C=CCCC=CC#CCCCCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1O 2356505266 XVTXMBZTDMASHY-HSALFYBXSA-N 332.484 4.555 30 1 EJEF CCNC(=O)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C 28948305 HLLKHGKICFNTAY-JZJYNLBNSA-N 333.501 4.602 30 1 EJEF CCCCCCCCN1CCC[C@]2(C1)O[C@H](OC)Cc1ccccc12 49678866 HTRKTSJTSDWJCY-FCHUYYIVSA-N 345.527 4.883 30 1 EJEF COc1c(Cl)cc(C(=O)c2coc3cc(C#N)ccc23)cc1Cl 587279095 ZTECFGQIVGARLP-UHFFFAOYSA-N 346.169 4.851 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(C)nc1Cl 587902876 DCSNPLAUDNOWRB-UHFFFAOYSA-N 326.610 4.759 30 1 EJEF C=C1CC[C@@H]2[C@@H](c3c(O)cc(CCCCC)cc3OC2(C)C)[C@H]1O 2356703513 HDNJNVPZXVJOMB-BPAFIMBUSA-N 330.468 4.707 30 1 EJEF C=C[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587812121 IGLINFMCBYQATF-QLJPJBMISA-N 326.253 4.550 30 1 EJEF COc1cc(OC)c(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1 13827217 CGDDAKDCLURCAL-VAWYXSNFSA-N 348.398 4.762 30 1 EJEF C#Cc1cccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1 586880677 PWUSRYSOIKLVCQ-UHFFFAOYSA-N 336.700 4.763 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(CC(F)(F)F)ccc1F 587912311 DZSDKEMSLPKWIJ-UHFFFAOYSA-N 342.719 4.992 30 1 EJEF C[C@@]1(c2ccc(C#N)cc2F)NCCc2cccc(-c3ccccc3)c21 962668964 ZFBIDGAOCBEFIL-QHCPKHFHSA-N 342.417 4.774 30 1 EJEF CC1CCC2(CC1)S/C(=N/CCNc1ccccc1)NC2(C)C 1772606123 RJNUTUCTQQDNPA-UHFFFAOYSA-N 331.529 4.518 30 1 EJEF C=C1O[C@](C)([C@H](O)CCC(C)=CCO)CCC[C@@H]1CCC=C(C)C 2356536482 LDVNHJUFJRUVRW-HBMCJLEFSA-N 336.516 4.902 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(=O)Nc1cnccn1 96929591 TWMBAYDSICYSSU-TWOQFEAHSA-N 327.472 4.604 30 1 EJEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@]1(O)CCCc2ccccc21 198937603 QZNUWMNVKRHXOY-QGUORLBXSA-N 342.288 4.568 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 299812752 QRBQTBMHAOMKGV-WMXKWNORSA-N 331.500 4.776 30 1 EJEF C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)c2coc(c2)C[C@H](C)C1 2356802025 QZEAEYFGWKFQKZ-SIIHOXLZSA-N 330.424 4.505 30 1 EJEF COc1ccc(C(=O)/C=C/c2cccc(O)c2)c(O)c1CC=C(C)C 40393372 BSZIQUPVMMRZJV-DHZHZOJOSA-N 338.403 4.511 30 1 EJEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(C)cc1 101490985 HHVGBRXCUVFRNJ-LPYMAVHISA-N 337.398 4.729 30 1 EJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](O)[C@](C)(COC(C)=O)C3=CC[C@@H]2C1 238730668 DSZVNQDYLCQZTF-FLCGDVNSSA-N 346.511 4.656 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2ccc(Cl)cc2cn1 587913350 QJQDSVXLRIRSID-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF Cc1c(F)ccc2c1[C@@H](c1ccc(C#Cc3ccccc3)cc1)NCC2 962150480 ZSVOWRITEAGNSS-XMMPIXPASA-N 341.429 4.769 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=C/C=N/O)CC[C@H]12 299809327 PISNLBSRVGDYRY-KRGOBADNSA-N 329.484 4.697 30 1 EJEF Cc1cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c2cc1Br 587187208 DVUHKXIXQMVJSX-LLVKDONJSA-N 340.224 4.928 30 1 EJEF CC[C@H](S)[C@H](C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587844071 LUYQBFGKDKOUPL-LGLAPRKISA-N 346.309 4.508 30 1 EJEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C 2356307788 SGQKAJDGWMDIOH-YYFJKRLYSA-N 328.496 4.970 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@H]2C)C1=O 2356337591 XTCHHUSMSVQHIH-IODINVCISA-N 342.479 4.784 30 1 EJEF C=C[C@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@@H]2[C@H]1CCC[C@@]2(C)C(=O)OC 2356378935 CQVYLMHTMDRLFX-WHHPXKAQSA-N 332.484 4.672 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@H](C)C=CC=C(C)C 2356610024 SMMDHWDLQAVOMO-IIAWOOMASA-N 328.452 4.560 30 1 EJEF Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C#N)cc2)cc1 96917349 VKJNNQPVFATBCT-UHFFFAOYSA-N 327.309 4.738 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253640936 MNKHZNNYOXGHTI-UBPHPLROSA-N 329.484 4.697 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586901616 OHNHUGFIDBBZEO-UHFFFAOYSA-N 343.773 4.748 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1C=O 587914007 SJUJGNCFPMVPPX-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF C=Cc1c(C)c(O)cc2c1CC[C@H](C(=C)C)[C@@]2(C)CCC(=O)OC 14508609 CXOXYGZFBDGZJN-DYESRHJHSA-N 328.452 4.693 30 1 EJEF biogenic Fc1cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1F 587135144 UCCPPRMRBOVZCU-UPHRSURJSA-N 346.205 4.707 30 1 EJEF Cc1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1C#N 587189044 WWUWYYLZOXEEBL-UHFFFAOYSA-N 339.398 4.989 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(C(F)(F)F)c(F)c3)coc2c1 587277920 HXEGPYHROIFRQE-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)ccc2c1 587908636 DLYJRDXBVKCRQB-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=CCN(C(=O)[C@@H](C)[C@@H](O)c1ccc2ccccc2c1)c1ccccc1 203466926 IECRKQPAAFDJEQ-HTAPYJJXSA-N 345.442 4.729 30 3 EJEF CCCCCCCCCCCCC/C=C1\C(=O)O[C@@](C)(OC)[C@@H]1O 43544003 YLCXJNOKPGBEPM-NBVPMNRZSA-N 340.504 4.894 30 1 EJEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(F)cc1 73297517 NZJFTKHALUDEJG-UHFFFAOYSA-N 341.773 4.946 30 1 EJEF CCCS[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 95595394 BWILTZQBMYBOND-HXUWFJFHSA-N 338.428 4.762 30 1 EJEF C=CCC[C@]1(c2ccco2)c2cccc(Br)c2CCN1C 963290073 SPFZTPPHHDQNHR-GOSISDBHSA-N 346.268 4.740 30 1 EJEF COc1ccc(OC)c(/C=C2\CCC/C(=C\c3ccccc3)C2=O)c1 1857762460 GFNMAHARURHJCL-HBKJEHTGSA-N 334.415 4.924 30 1 EJEF CCCCCC(=O)[C@]12C=Cc3c(CC=C(C)C)ccc(O)c3[C@@H]1O2 2356328370 UCRMMVOOLKOJII-LEWJYISDSA-N 326.436 4.887 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]2(C)O 2356767654 FCDUTMOGYCWFOU-KYMPNAOUSA-N 332.528 4.697 30 1 EJEF N#Cc1c2c(c(Nc3ccc(F)cc3)n3c1nc1ccccc13)CCC2 5544049 OBLVGGZVBASFLN-UHFFFAOYSA-N 342.377 4.731 30 1 EJEF CC1(C)O[C@@H](C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21 13439656 AGDLFZRDAMVXKE-AWEZNQCLSA-N 338.354 4.852 30 1 EJEF NCCC1=C[C@@H]([C@@H](C=O)CCCCCCCC=CCCC(=O)O)CC1 2356313809 CAIIBJMEDGPRMG-VQTJNVASSA-N 349.515 4.638 30 1 EJEF C#CCCCCCCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O 2356519344 XQMNRPUXUUOJTM-UYAOXDASSA-N 334.500 4.924 30 1 EJEF Cc1ccc2c(c1)C=C/C(=C/C=C1\C=CC(=O)c3ncccc31)N2C 33838154 OCZQEOWNYSRLIQ-RRTUDWAXSA-N 326.399 4.573 30 1 EJEF C=CCc1cccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077012 QTFFNGVKTORBSZ-KRWDZBQOSA-N 337.810 4.562 30 1 EJEF C=CCc1cccc2nc(-c3ccc(Br)cc3F)[nH]c12 587142708 LURKPGMQJMHGJV-UHFFFAOYSA-N 331.188 4.860 30 1 EJEF N#Cc1cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)ccc1O 587187636 IBEMYMMHQLBUNH-UHFFFAOYSA-N 327.343 4.599 30 1 EJEF O=C(/C=C\c1ccc2c(c1)OCO2)c1coc2ccc(Cl)cc12 587276718 SDVSCHTZBIBVQA-RJRFIUFISA-N 326.735 4.711 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(F)cc2cccnc12 587917870 UQEVCWNTBHZOLT-UHFFFAOYSA-N 325.770 4.630 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@@]21C 2356559685 LKMOGVWLLWEGRV-CDVBAKLBSA-N 346.511 4.820 30 1 EJEF CCOc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 27088305 GTIJXILUDZBQCI-SXGWCWSVSA-N 334.293 4.720 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 58512567 JBDFGDJIQMKOLL-NGVUMRSOSA-N 336.479 4.866 30 1 EJEF COc1ccc(C(=O)/C=C/c2nccc3c4ccccc4n(C)c23)cc1 169353507 KSONYPHCIAPXTE-VAWYXSNFSA-N 342.398 4.631 30 1 EJEF CCCCC(=O)C=CCCCCc1cc(=O)c2ccccc2n1C 2356456149 SSTHASBLUOTTCB-UHFFFAOYSA-N 325.452 4.567 30 1 EJEF N#Cc1cnc2cc(O)c(O)cc2c1Nc1ccc(Cl)cc1Cl 13862201 QWDOLWBDHQGFLT-UHFFFAOYSA-N 346.173 4.568 30 1 EJEF C=C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)c(F)c1C[C@H]3C 26832715 CFYPZFQXHDCUHD-ZWZSLVANSA-N 330.443 4.551 30 1 EJEF CCCCCCCCCCCCCCCNC(=O)COC(C)=O 36079955 RUIAOXVTSUSVJG-UHFFFAOYSA-N 327.509 4.757 30 1 EJEF CCCCCC#C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587819043 KQYMMMANAXIJPB-DOMZBBRYSA-N 338.264 4.747 30 1 EJEF CCC/C(O)=C1\C(=O)CC(C)(C)CC1=Nc1cccc([N+](=O)[O-])c1 1779849819 KUAFTFMUUYSZAS-IMZCYIMHSA-N 330.384 4.669 30 1 EJEF C=C1CC[C@@H]2[C@H](COC(C)=O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356562203 PWYIITFCWUJCMR-QEUVDIPISA-N 348.483 4.749 30 1 EJEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CC=CC(=O)[C@H]2CC[C@@H]13 13558983 SQZBHYGYIMALBY-GUBKZFDDSA-N 328.496 4.515 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2cccnc12 587911856 VBOHMHQOQPUHSN-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C(CCC=C(C)C)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@@H]1[C@@H](C)CC[C@@]12OC(C)=O 2356683911 HDRZEVQYUJGYHF-NOJXKPIPSA-N 346.511 4.654 30 1 EJEF Cn1cncc1CNc1ccc(C#N)c(-c2cccc3ccccc23)c1 13489054 SNIWQLOCIIZGJA-UHFFFAOYSA-N 338.414 4.724 30 1 EJEF C#CCCC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 29232164 QJFAVKLUVIJYND-UHFFFAOYSA-N 338.794 4.809 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C\CO 38883604 LPLVHEIZIMARCP-AKJFJKTASA-N 334.500 4.657 30 1 EJEF C=C[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3[C@@]4(C)CO[C@@H](C[C@]23C)[C@@H]4OC(C)=O)C1 238744925 JTVCDLFWSNLJSA-FVDSRFTMSA-N 346.511 4.752 30 1 EJEF N#Cc1c(-c2ccccc2OC(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12 587646093 JJESFFYPVIPZNK-UHFFFAOYSA-N 347.252 4.513 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)nc1C(F)(F)F 587915269 UJXCAWUEGIEIDA-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1 28104719 XCVXIPNEEZDDJO-CPNJWEJPSA-N 337.806 4.881 30 1 EJEF CC(C)(C)c1ccc(-c2ccc(CCN=C(N)N)c3ccccc23)cc1 95594310 YRQYDARPQSEIQI-UHFFFAOYSA-N 345.490 4.620 30 1 EJEF C=C[C@]1(C)CC[C@H]([C@]2(C)CCCC(C)(C)[C@@H]2CC(=O)OC)C(=O)C1 2356338043 LDVSXMCXDQWZKB-WLKXKRCBSA-N 334.500 4.944 30 1 EJEF COc1ccc(/N=C2\C(=O)C3=C(OC(C)(C)CC3)c3ccccc32)cc1 5963584 NYQHVOGMNPXSSV-NMWGTECJSA-N 347.414 4.699 30 1 EJEF CCCC/N=C(/C)Nc1nnc(-c2ccccc2C(F)(F)F)s1 26028047 SXUDXDLESBNGSL-UHFFFAOYSA-N 342.390 4.854 30 1 EJEF O=C(/C=C/c1ccc2ccccc2c1)CCCC(=O)N1CCCCC1 64573639 ITECAINUXYCJRB-WYMLVPIESA-N 335.447 4.605 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4/C=N/O)CC[C@@H]21 71388874 IFJPYWVJRYKUOB-OYVSRIPLSA-N 345.483 4.569 30 1 EJEF CCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 72121420 OXOVFCNRRIUOLJ-UHFFFAOYSA-N 325.561 4.606 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@@H]1C2 85549864 GQOGLVAIPPVDFM-VEYVBMQYSA-N 330.512 4.617 30 1 EJEF biogenic,in-vitro C/C(=N\N=C\c1c[nH]nc1-c1ccccc1)[C@H](C)Cc1ccccc1 169727782 SHJQCZLHSOJNAE-ISGHQVIWSA-N 330.435 4.750 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(-c3ccccc3)cc12 202403391 OWUPYZQFFAKAJE-UHFFFAOYSA-N 338.366 4.867 30 1 EJEF C[C@@]1([C@H](C#N)c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504468 HHYFEDYISIMHMP-KNQAVFIVSA-N 349.405 4.736 30 1 EJEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C 40712579 GYCQLKSUNMRFFT-ONCXAFAASA-N 338.491 4.601 30 1 EJEF Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C#N)cc2)s1 95581658 ITHMBCYNXBVWGY-LJQANCHMSA-N 345.427 4.699 30 1 EJEF CCCCc1ccc(/C=C2\Nc3cc(OC)cc(OC)c3C2=O)cc1 102125059 CUDOZKSHMXQARY-WQRHYEAKSA-N 337.419 4.696 30 1 EJEF C=CCC[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352333 ISOOHTILBWYKNO-ICSRJNTNSA-N 326.367 4.615 30 1 EJEF CCOC(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1Cl 587899338 BMBOHHDCUJJKNJ-UHFFFAOYSA-N 349.213 4.579 30 1 EJEF CCCCCCCCCCCCNc1nccc(NCCN(C)C)n1 1772646197 QXORWXPQYALQJN-UHFFFAOYSA-N 349.567 4.783 30 1 EJEF C=CCN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(OCC2CC2)cc13 253636299 XKEBIAITMUJLIK-WWNPGLIZSA-N 337.507 4.720 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(F)(F)F)cc1 587913894 MUTUGXOVYMYWGA-UHFFFAOYSA-N 340.728 4.690 30 1 EJEF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587952306 OOLFRRDEGASACA-MJVIPROJSA-N 332.835 4.529 30 1 EJEF CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/c1ccccc1 1857584399 DZICMVIAWKVDEV-RGVLZGJSSA-N 326.783 4.749 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](O)[C@@]2(C)COC(C)=O 2356444857 LLXZEWYAZZZDDC-FXTUREPZSA-N 346.511 4.822 30 1 EJEF CCCCCC(=O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1 2356837387 LJUDUPDOESZLJN-UHFFFAOYSA-N 332.440 4.553 30 1 EJEF CC(C)N(/C(F)=N\C(=O)Nc1ccccc1C(F)(F)F)C(C)C 17254632 VQOGMEDMOKWWAL-BKUYFWCQSA-N 333.329 4.682 30 1 EJEF O=C(O)CCC/C=C\C#C/C=C/CCCCC#C/C=C/Br 238765306 ZNKRCGJTYRACDZ-WJWGSRHGSA-N 349.268 4.830 30 1 EJEF COc1cccc(-c2cc(F)cc(-c3nc4cccc(C#N)c4[nH]3)c2)c1 587160232 NGAJWKAWOQCQIV-UHFFFAOYSA-N 343.361 4.916 30 1 EJEF C=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC=C 587399741 LUPAZQSHDMIAPY-NRFANRHFSA-N 349.430 4.577 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(C(F)(F)F)c1 587914052 UZCYCJQLRHPXNC-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF COc1ccc(Cl)cc1C#Cc1sc(-c2ccccn2)nc1C 587921294 ZNWHNNCJJOQGIR-UHFFFAOYSA-N 340.835 4.575 30 1 EJEF C=C1C[C@@](COc2cccc3ccccc23)(c2ccccc2)OC1=O 26666702 ZDCRLUOVXZTUDF-JOCHJYFZSA-N 330.383 4.617 30 1 EJEF CC#CC(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 29248820 XACXBVJLTPHQME-UHFFFAOYSA-N 345.185 4.763 30 1 EJEF C=C1C[C@@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 34591166 AZJPPZHRNFQRRE-LTFXSFKNSA-N 337.507 4.663 30 1 EJEF in-vitro O=C(CCCCCCS)Nc1nc(-c2ccc(F)cc2)cs1 169350158 NLBKEJAOECVNFC-UHFFFAOYSA-N 338.473 4.768 30 1 EJEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C[C@@]12[C@@H]1O[C@]31C 238776046 ZGIJSQYZOQVMBL-VNKFKIMISA-N 346.511 4.728 30 1 EJEF CCCCC#CCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1 45367761 WPLNBJAKILJOLT-QFIPXVFZSA-N 327.536 4.885 30 1 EJEF CC(=O)OC/C(=C\c1ccc(Cl)cc1Cl)C(=O)c1ccccc1 103275464 LALRWVGJTZOHLK-OQLLNIDSSA-N 349.213 4.823 30 1 EJEF N#Cc1ccc2nc(Cc3ccc(-c4ccccc4)c(F)c3)[nH]c2c1 587145260 JSYCSIWIBQDAAZ-UHFFFAOYSA-N 327.362 4.831 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cscn2)cc1 587920585 IHTOEEDGBNSSKA-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF COc1ccc(-c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)cc1 587934574 DGTOBUCBGCNROJ-UHFFFAOYSA-N 325.371 4.777 30 1 EJEF C=C(C)COc1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1 963099274 HBBOUTDDFOSMCU-DENIHFKCSA-N 337.438 4.891 30 1 EJEF Cc1occc1[C@@H]1c2ccccc2CCN1[C@H](C#N)c1ccccc1 963191046 GOKIXDJIMXYMOP-FGZHOGPDSA-N 328.415 4.800 30 1 EJEF C=C[C@]1(C)C=C2[C@@H](CC1)[C@@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C[C@H]2OC 2356332055 ZUSLUFQEEHEEBP-PXDFHXHNSA-N 346.511 4.920 30 1 EJEF CC#CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3 45365408 HGKNZSUHDCFNCK-HXUWFJFHSA-N 331.459 4.621 30 1 EJEF in-vitro Cc1c/c(=N/N=C\c2ccc(F)cc2)c2cc(C(F)(F)F)ccc2[nH]1 48308762 NFQKGVYYLWFWHY-RMORIDSASA-N 347.315 4.569 30 1 EJEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccc(C)cc1 103993263 DEWGHOZPKMOKRZ-LJQANCHMSA-N 337.419 4.532 30 1 EJEF C[C@@H](C#N)C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501921 CUTLKPJMNUOINV-MWTRTKDXSA-N 345.442 4.976 30 1 EJEF C=CCOc1ccccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587525065 PKEGOJLUWVUPCK-NRFANRHFSA-N 334.415 4.837 30 1 EJEF N#Cc1nc(Cl)cc2nc(Cc3cccc(-c4ccccc4)c3)[nH]c12 587960503 DDELNMLOYDEDDD-UHFFFAOYSA-N 344.805 4.741 30 1 EJEF CC(NC(c1ccccc1)c1ccccc1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C 2356719765 HNYWDGXJXONHOD-RXVVDRJESA-N 331.459 4.885 30 1 EJEF C[C@]1([C@@H](C#N)c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501909 GNVHCTBDYMGZRK-PGRDOPGGSA-N 349.405 4.736 30 1 EJEF COc1ccc(C(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c1 587913777 GZIDZSLIWNTYFS-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF CC=C(C)C(=O)C[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3[C@H](O)[C@@H]2C1 2356770856 JPCWILYMYBDXDZ-MYJBXWICSA-N 330.468 4.772 30 1 EJEF O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccc(OCc2ccccc2)cc1 64526693 AZJPIXQWSYMRPR-ZRDIBKRKSA-N 349.342 4.663 30 1 EJEF CCCCCCCCCCCCNc1cc(NCCN(C)C)ncn1 1772626256 CVKGWEAWSMDVOS-UHFFFAOYSA-N 349.567 4.783 30 1 EJEF O=C(/C=C/c1cc2ccccc2[nH]1)c1cccc(Br)c1O 1772657185 GBZRRAFHIHUIMA-CMDGGOBGSA-N 342.192 4.532 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@@H]2C(=O)C=C3C[C@H](O)C[C@H]3[C@@H]2C=C1C 2356434358 ONCGMAFAIBLDNP-AINOVGTFSA-N 344.495 4.513 30 1 EJEF C=C1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]12 95581716 OJQGTFQNCPMGCB-XQJOZJDQSA-N 330.512 4.761 30 1 EJEF N#Cc1cc(Cl)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2c1 587151920 IZQJTNZZTNUTPF-MNOVXSKESA-N 329.737 4.637 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccccn2)s1 587920309 CUPIJBIEZUGUME-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF CC1(C)[C@@H](C[C@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)[C@H]1CC#N 963113450 RHLRMISHJJTECE-GZMOKQHVSA-N 326.459 4.637 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@](C)(COC(C)=O)CCC[C@@]12C 2356680121 VVKFBRIWBKOBAK-CMOUGYSWSA-N 346.511 4.944 30 1 EJEF CCc1c(C#N)c(-c2ccc(-c3ccccc3C)cc2)c(C(=O)O)n1C 38147781 VRDVBFUJAXEECX-UHFFFAOYSA-N 344.414 4.800 30 1 EJEF CCCCCCCCCCC/C=C/C1=C(O)C(=O)C=C(OC)C1=O 139333563 UIUJMGPTSOKZEK-BUHFOSPRSA-N 334.456 4.958 30 1 EJEF C=CCN1CCC[C@@H]2[C@@H]1[C@@H]1CC[C@H]2n2ccc3c4ccccc4nc-3c21 238767695 ZWXFCPNRVNMFOO-GWOFKNCZSA-N 343.474 4.840 30 1 EJEF N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12 587644623 IIYJZYCZBGMDQB-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF C=C[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815966 RVHDIVWNMJHMIJ-XIKOKIGWSA-N 346.243 4.552 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(Cl)cc([N+](=O)[O-])c1 587899042 XPHXXZWXJFXIJF-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF O=C(/C=C(\O)c1cc(Cl)cc(Cl)c1)C(F)(F)C(F)(F)F 101240161 VQUFYPKSIDEZKM-YWEYNIOJSA-N 335.055 4.659 30 1 EJEF Cc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1 473090776 PDCFCMOJYWHMSE-XYOKQWHBSA-N 335.447 4.583 30 1 EJEF CCCc1c(O)ccc2c1O[C@](C[C@@H](C)C#N)(c1ccccc1)CC2=O 587469306 NBZGVLWOKRNZGW-QRQCRPRQSA-N 349.430 4.755 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccncc2C=O)c1 587904285 HKIXUPIIEKANCG-UHFFFAOYSA-N 347.801 4.623 30 1 EJEF COc1ccccc1C/N=C1/NC(C)(C)C2(CCC(C)CC2)S1 1772617607 JCWRQMAYWVVALQ-UHFFFAOYSA-N 332.513 4.615 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@@H]2C)C1=O 2356337593 XTCHHUSMSVQHIH-ZQJQTPFGSA-N 342.479 4.784 30 1 EJEF CCCCCCC=CC#CCCCCCC[C@H]1C[C@@H](CO)OC1=O 2356416888 IWTONJRAUBPRDR-PMACEKPBSA-N 334.500 4.781 30 1 EJEF C=CCN(Cc1ccc2c(c1)OCO2)[C@H](C#CCCCC)C(C)C 205716619 HVLGOKNHOULPQY-LJQANCHMSA-N 327.468 4.622 30 3 EJEF Cc1cccc(-c2csc(NC(=O)CCCCCCS)n2)c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c1ncc(-c2cc(C(C)C)ccc2OC)n1C 103244481 XXAGNOIZVPRFLM-UHFFFAOYSA-N 328.456 4.954 30 1 EJEF N#Cc1ccc2nc(-c3cnc4ccc(C(F)(F)F)cc4c3)[nH]c2c1 587111212 BDBYWPFALGAXEL-UHFFFAOYSA-N 338.292 4.669 30 1 EJEF N#Cc1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1 587195330 FFDGTIVQUVYMIX-UHFFFAOYSA-N 338.414 4.641 30 1 EJEF CC1(C)[C@@H](CC#N)[C@H]1C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587503706 HUFVMVKWORZAGY-SVMVAKDDSA-N 337.463 4.865 30 1 EJEF CCCCCCCCCCCCNc1cc(C)nc(NCCO)n1 1772653946 KWCZAWSGTUEVIS-UHFFFAOYSA-N 336.524 4.522 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(C)CC[C@@H](OC(C)=O)[C@@]3(C)CO)C1 2356615242 AUMHUSASFFPCHH-LYSZKAAZSA-N 346.511 4.656 30 1 EJEF CC=C1C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356719285 UEXMYUKBZWZWNP-UXYPRJJYSA-N 329.528 4.742 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC(=O)C(C)=C[C@H]21 2356752119 FJVJQPVMJALOMF-JKSUJKDBSA-N 328.452 4.915 30 1 EJEF CC1(C)C[C@@](CCNc2cccc(C#N)c2)(c2ccccc2)CCO1 72109214 LUMXAIMCGVJWLI-QFIPXVFZSA-N 334.463 4.887 30 1 EJEF C#Cc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1 586992714 YJOAGEQCSREGLX-UHFFFAOYSA-N 347.373 4.800 30 1 EJEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1F 587502267 DDUISZFDZXUSKC-QFIPXVFZSA-N 349.405 4.787 30 1 EJEF C=CCC(C)(C)c1nc2cc(OC(C)C)c(Br)cc2[nH]1 587954431 UVABDBAEHWAGJA-UHFFFAOYSA-N 337.261 4.966 30 1 EJEF CC#CCCCCCCCc1nc2ccc(Br)nc2[nH]1 587956995 OTEJLYQLDALGBU-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF Cc1ccc2c(c1)N[C@H](c1c(F)cccc1Cl)C1=C(CCC1=O)N2 43015770 HILJHBLCECGBDL-LJQANCHMSA-N 342.801 4.983 30 1 EJEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 104071494 MCULBIVGNXCJQG-UQNFDQQLSA-N 339.435 4.756 30 1 EJEF CCCCCCC/C=C/[C@H]1O[C@@H]2C(=O)C=C3C[C@H](O)C[C@@H]3[C@H]2C=C1C 137146248 ONCGMAFAIBLDNP-JPFIIEMTSA-N 344.495 4.513 30 1 EJEF COc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1Cl 586900567 BDDQXGDWYWGVQX-UHFFFAOYSA-N 348.789 4.885 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2cc(Cl)c(C(F)(F)F)cc2[nH]1 587158276 VUCCNHMRZCJCHE-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1C 587899924 JYBRLZHQJAOSOY-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C2(N)CCCCC2)c1 587904845 ZIPSUPCOJWNDNS-UHFFFAOYSA-N 339.866 4.867 30 1 EJEF C=C(C)C(=O)Cc1c(C)cc(Oc2cc(C)cc(OC)c2)cc1OC 2356407059 OIEIDSGMIUJICT-UHFFFAOYSA-N 340.419 4.801 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@@H](CC(=O)O)C(=O)O 238749943 RSEYVPTZBUIQHY-ROYATCLZSA-N 336.472 4.741 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)ccnc2c1 587907689 RWPPBZYOISXESK-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CCCCCCCCCCCCCCc1c(CC)[nH]c(=O)[nH]c1=O 14140039 GZSRWFXCIUZSGA-UHFFFAOYSA-N 336.520 4.869 30 1 EJEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12 587025415 KKJOVPYLBIVRCF-UHFFFAOYSA-N 336.807 4.878 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587186974 BVBHNHOQTONQAH-SNVBAGLBSA-N 340.308 4.747 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCC(F)(F)F)c1 587914030 TVXWAIZROFHMGD-UHFFFAOYSA-N 340.728 4.690 30 1 EJEF C[C@H]1c2c(-c3ccncc3)c(-c3ccccc3C#N)nn2CC1(C)C 1857773449 BTRCSEWMUACLSF-AWEZNQCLSA-N 328.419 4.627 30 1 EJEF CCCC/N=C(\Nc1nccs1)Nc1cc(C)nc2ccccc12 1842138 WZUBHXHNUJYUCJ-UHFFFAOYSA-N 339.468 4.680 30 1 EJEF CSc1ccc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 82055924 WTKIRVMRIZIIQT-SFHVURJKSA-N 339.460 4.950 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(CC)[C@H]2C1 169368650 RNLWFDRAYXSZPJ-JXFKEZNVSA-N 344.499 4.999 30 1 EJEF CO[C@H]1CC(C)(C)Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c21 238784835 XFUPKPIVCZRLSJ-CKDFRHGISA-N 338.403 4.537 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3ccc4nc(C)ccc4c3[nH]2)cc1 587966556 WCMYNZSXLNTWMM-VAWYXSNFSA-N 327.387 4.624 30 1 EJEF O=C1C=C(c2ccc(C(=O)O)cc2)C[C@@H](c2ccc(Cl)cc2)C1 36388381 UZLHUGNJBQRUCS-MRXNPFEDSA-N 326.779 4.568 30 3 EJEF Cc1noc(C)c1-c1ccc(/C(O)=N/Cc2cccnc2)c2occc12 61907611 WBJUFQZBESTGJF-UHFFFAOYSA-N 347.374 4.604 30 3 EJEF C=C(C)/C=C/C/C(C)=C/COc1c(OC)cc(/C=C/CO)cc1OC 15253844 KEIALQFUUYIXCJ-FCLXJLBMSA-N 344.451 4.557 30 1 EJEF C=CC[C@@H]1C2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C=C)CC[C@@H]1O 28896662 FFAZSAAUQAPBJT-NJRYMHDPSA-N 342.523 4.639 30 1 EJEF CCCCCCCC[C@](C)(O)CCc1oc(OC)c(C)c(=O)c1C 49781491 PLHADEKOUZFLFG-FQEVSTJZSA-N 338.488 4.699 30 1 EJEF N#Cc1ccc(-c2csc(COc3ccc(F)cc3F)n2)cc1 587921665 PIPRMVYKEKFMFY-UHFFFAOYSA-N 328.343 4.539 30 1 EJEF COc1nc(-c2cc3ccccc3o2)cc(-c2ccc(C)o2)c1C#N 653704640 WROWFNYTGIQJMK-UHFFFAOYSA-N 330.343 4.944 30 1 EJEF C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 1857538419 GCZNCFBHXOGSAA-RCRIXEHBSA-N 325.452 4.825 30 1 EJEF CCCCCCCC[C@@H]1N[C@H](C(=O)OC)Cc2c1[nH]c1ccccc21 1911581112 FYHDKKBRSLVJIZ-OALUTQOASA-N 342.483 4.647 30 1 EJEF C=C1C=CO[C@@H]1OC(=O)C=C(C)CCC=C(C)CC(=O)CC(C)C 2356511781 IDGKIEFBABVJOG-HXUWFJFHSA-N 332.440 4.634 30 1 EJEF C=C(CCC=C(C)C)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@@H]1[C@H](C)CC[C@]12OC(C)=O 2356683917 HDRZEVQYUJGYHF-UVYVZVFLSA-N 346.511 4.654 30 1 EJEF COc1ccccc1/C=C1\CC[C@H](CNc2ccc(Cl)cc2)C1=O 1625957 OVSJHHKFALRYKL-ASNKMWSDSA-N 341.838 4.823 30 1 EJEF CC(=O)N(O)[C@@H](C)c1ccc(O[C@@H](c2ccccc2)C(C)C)cc1 29570438 MHHHSOGJMNENJZ-MGPUTAFESA-N 327.424 4.761 30 1 EJEF CC1(C)CSc2ccc(C(F)(F)F)cc2N1C1=CCCC1=O 96906084 DOGRIOKQZJIFJY-UHFFFAOYSA-N 327.371 4.643 30 1 EJEF O=c1c(/C=N/Nc2cc(Cl)ccc2Cl)coc2ccccc12 103222258 RDMXSOLPFNLGMQ-UFWORHAWSA-N 333.174 4.546 30 1 EJEF N#Cc1ccccc1SCc1nc2ccc(C(F)(F)F)cc2[nH]1 586964369 BHAQZEDKJZQMFB-UHFFFAOYSA-N 333.338 4.746 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1-c1ccc(C)cc1C 587903344 OQERCASNRGLCFH-UHFFFAOYSA-N 348.833 4.822 30 1 EJEF C=CCCCCC=CC#CCCCCCC[C@H]1C[C@H](CO)OC1=O 2356637430 SAWFQCGSUMAJQQ-VQTJNVASSA-N 332.484 4.557 30 1 EJEF CCc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)c(C(=O)O)n1C 38147775 BSLZSHYFNKRGBD-UHFFFAOYSA-N 348.377 4.630 30 1 EJEF C[C@]12CC[C@@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@H]1CC[C@@H]2C#N 253637279 DWZPHDYKVGFQNC-OXMKXFLHSA-N 325.452 4.710 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](C)S)CC2=O 587491040 HYBUSBJPSQDTRK-ZUOKHONESA-N 342.460 4.524 30 1 EJEF C=C1CC[C@@H]2[C@H](C=C[C@](C)(O)CC[C@@H]1OC(C)=O)CC[C@@H]2C(C)C 2356333892 XBAFJMNDOVYNFK-ZPAWYTMASA-N 334.500 4.654 30 1 EJEF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@@]21C 2356456774 PUBUQGJOCRORHJ-SOBLLBDQSA-N 330.424 4.777 30 1 EJEF C=CC[C@@H]1CO[C@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26280932 GOCNHPVPZZINEK-JLTOFOAXSA-N 327.424 4.500 30 1 EJEF N#Cc1ccc(OCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1 587189539 CTUDRDWFJZNQAN-UHFFFAOYSA-N 349.337 4.625 30 1 EJEF C=C[C@]1(C)C=C2[C@H](OC(C)=O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 653745675 CGYPYLNMERJOJA-VPQCCYDFSA-N 346.511 4.654 30 1 EJEF CC1(C)[C@@H](C[C@@]2(C)c3ccc(F)cc3C[C@@H]3CCCN32)[C@H]1CC#N 963113488 RHLRMISHJJTECE-KRQVXIAISA-N 326.459 4.637 30 1 EJEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@H](O)[C@@H]5C(C)(C)CCC[C@@]453)(C2)[C@@H]1C 2356437385 QQVXUHFOESUWNL-WFKRYCHMSA-N 330.512 4.919 30 1 EJEF C[C@H](S)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532501 NRPZMVYJLNDTKI-LHSJRXKWSA-N 338.472 4.744 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCC2CCC2)cc1 587907910 RZUWBEBHVMGUBW-UHFFFAOYSA-N 326.823 4.927 30 1 EJEF FC(F)(F)Oc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Cl 587953607 NHHRIIOEKJIYPD-UHFFFAOYSA-N 336.700 4.515 30 1 EJEF COc1cc2ncc(C#N)c(Nc3ccccc3C(C)C)c2cc1OC 3815337 DPCPGZUYFHEOOS-UHFFFAOYSA-N 347.418 4.991 30 1 EJEF CCCCCCCSc1c(O)c2ccc(Cl)cc2[nH]c1=O 49722542 SFMFAWGDIRGGNV-UHFFFAOYSA-N 325.861 4.950 30 1 EJEF CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3ccccc3)ccc12 95589885 USTFPULBVRUHPW-UHFFFAOYSA-N 329.399 4.586 30 1 EJEF CCC(=O)Oc1ccc(/C=C/C(=O)/C=C/c2ccc(Cl)cc2)cc1 169322190 GZTZCHXSEGAQHT-YDWXAUTNSA-N 340.806 4.951 30 1 EJEF CC1=CC(=CC=C2C=CN(C)c3ccccc32)C(=O)c2ncccc21 1857624022 LUNLWEDILJFNBX-UHFFFAOYSA-N 326.399 4.655 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC=C(C)C(=O)O 2356729556 RCGJFGZCUCRYOJ-WOUAJJJCSA-N 334.456 4.661 30 1 EJEF O=C(c1ccccc1)[C@H](c1ccccc1)[n+]1csc2ccccc21 36381174 UMIMDAXKNOBPTC-FQEVSTJZSA-N 330.432 4.661 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N\N=C/c3ccccc3Cl)c2c1 48307286 BAKXHZFIXIOHCZ-RMORIDSASA-N 349.743 4.775 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cccc([N+](=O)[O-])c1Cl 587898156 FOJNSQHRYXYGOF-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF CCSC[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193706 LNJBXXRWOADPMV-SFTDATJTSA-N 336.504 4.778 30 1 EJEF CC1=C(Cc2cc(O)ccc2O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O 2356409484 KKXACEKAAPMYSG-PZJWPPBQSA-N 328.452 4.762 30 1 EJEF C=C1CCC[C@]2(C)C=C3C(=C(C)C(=O)N3CCc3ccc(O)cc3)C[C@H]12 2356799641 UQSHEKPMIJRPIQ-NFBKMPQASA-N 349.474 4.744 30 1 EJEF C=CCc1cccc2nc(-c3cc(Br)cc(C=O)c3)[nH]c12 586982868 RDYUMIINXBJLSF-UHFFFAOYSA-N 341.208 4.533 30 1 EJEF C=CCc1cccc2nc(-c3cccc(NC(=O)C(C)(C)C)c3)[nH]c12 587241530 FGGZKLAECXCKOZ-UHFFFAOYSA-N 333.435 4.943 30 1 EJEF COc1ccc(/C=C\C(=O)c2coc3ccc(Cl)cc23)cc1OC 587276813 WOHCHHUUQUTAEK-UTCJRWHESA-N 342.778 5.000 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CSC(C)=O)cc1 587918919 BPVKPDAOUVYTRM-UHFFFAOYSA-N 330.836 4.528 30 1 EJEF C=C1C[C@H](OC(=O)C=C(C)CC)C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12 2356460397 UEKZBGJTTLQETE-BMQTXXJKSA-N 346.467 4.668 30 1 EJEF CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)c2cc(O)c(C(C)C)cc21 66113263 PBWYWMUNSHLHRZ-UYAOXDASSA-N 328.452 4.996 30 1 EJEF in-vitro C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356401863 QYCOHMYDSOZCQD-WOUAJJJCSA-N 334.456 4.661 30 1 EJEF COc1cc(C)c(CCC(C)=CCC2=CC(=O)C=CC2=O)c(C)c1C 2356531908 NXLCEZDPQUVCRS-UHFFFAOYSA-N 338.447 4.524 30 1 EJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]21C 2356627656 RFJFPBDVFLHGSK-UYPUKZBLSA-N 332.484 4.974 30 1 EJEF CCCCCCCCC(=O)CCC=CC=C[C@@H](O)CCCC(=O)O 2356736034 RRTYEHFGQWNQKK-LJQANCHMSA-N 338.488 4.815 30 1 EJEF O/C(=N\c1ccc2nc(-c3cccc(Cl)c3)nn2c1)c1ccccc1 74387276 QJMNCELIHJZEHF-UHFFFAOYSA-N 348.793 4.686 30 1 EJEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccc(C)cc1 103993256 DEWGHOZPKMOKRZ-IBGZPJMESA-N 337.419 4.532 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=C(Cl)[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 473136933 VHYRLHOMFCNRCZ-FOESUHQISA-N 337.891 4.707 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2nc(S)sc12 587920506 IUBBPVYXTHCUAE-UHFFFAOYSA-N 331.849 4.647 30 1 EJEF CC(=Nc1ccccc1Br)c1cc2ccccc2oc1=O 1081818956 UXGBRGABLOIHED-UHFFFAOYSA-N 342.192 4.696 30 1 EJEF biogenic C=CCNCCS[C@H]1Cc2ccccc2Oc2ccc(F)cc21 27555516 ACFUUQIZKFXESP-IBGZPJMESA-N 329.440 4.724 30 1 EJEF CCCCCCCCCCCCc1ccc([C@@H](O)[C@@H](N)CO)s1 43274173 SBHBAMKZNCUYLW-HKUYNNGSSA-N 341.561 4.565 30 1 EJEF Oc1ccccc1/C=N/c1ccc(NC(=S)Nc2ccccc2)cc1 72181254 KOXBXBZYSYPABS-KGENOOAVSA-N 347.443 4.952 30 1 EJEF O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)cc1O 82157265 ULZFYPHFRITRCF-MDWZMJQESA-N 346.382 4.573 30 1 EJEF C=CCc1cccc2nc(-c3cc(F)cc(Br)c3)[nH]c12 587160773 CSIPXEULZBWDSQ-UHFFFAOYSA-N 331.188 4.860 30 1 EJEF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1CCC#N)CC2=O 587469562 NPFLWDLQGCYYCR-XOBRGWDASA-N 327.424 4.543 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(C[C@H](O)c2ccoc2)CC=CC=C1C(=O)O 2356571817 DVFCOWIDQYRUIF-ZAAXVRCTSA-N 330.424 4.653 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@]2(C)CCC[C@@]3(C)C(=O)OC)O1 2356780984 HFWSHEGCAPRVLI-UYXCFHKVSA-N 334.500 4.896 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(c3ccc4[nH]ccc4c3)C2)cc1OC 36388295 FRCGOPXSQJLQSR-GOSISDBHSA-N 347.414 4.715 30 3 EJEF C[C@@H]1CCC[C@@H](C)N1CCC[C@@](C#N)(c1ccccc1)c1ccccn1 29548477 JQCNFIIZHBLYGJ-TXTKFYIRSA-N 347.506 4.934 30 1 EJEF COc1cc(CCCC#N)cc2cc(-c3ccc4c(c3)OCO4)oc12 40394326 VDLSUKRBIXVNEN-UHFFFAOYSA-N 335.359 4.683 30 1 EJEF CO/N=C1\[C@@H]2CCC[C@]1(C)[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 169337503 OZMYLBKOOZBDCH-VCWUMETESA-N 334.463 4.881 30 1 EJEF C=C(C[C@@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299851992 LUPDHBLMFRBDDB-DUNBBIOCSA-N 346.511 4.510 30 1 EJEF C=C[C@]1(C)C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2C[C@H]1O3 523041704 OGPDYTAVZQTSJH-GYKIMFSQSA-N 332.484 4.506 30 1 EJEF biogenic N#Cc1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1 587083782 LIKMHRJTWJTPTM-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF CC[C@H](Oc1ccc(C)c(C)c1)C(=O)c1coc2cc(C#N)ccc12 587279418 SQTQAGYRFJYXLE-IBGZPJMESA-N 333.387 4.962 30 1 EJEF C=CCc1cc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1O 587531857 IIQOZPXSDRKHLT-HSZRJFAPSA-N 348.442 4.880 30 1 EJEF O=CCCc1c(Cc2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12 587629970 BMKBNHIQGMSIIP-UHFFFAOYSA-N 333.765 4.822 30 1 EJEF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CC#N)c1cccc(N(C)C)c1 963238088 ZMSPJLHGPDLANH-FDDCHVKYSA-N 347.506 4.566 30 1 EJEF C[C@@H](/N=N/c1nc(-c2ccc(C#N)cc2)cs1)c1nccs1 169728106 SSBAGKFGWAGWRU-QUSGQHSNSA-N 325.422 4.983 30 1 EJEF Cc1cc(Br)cc2nc(-c3cccc([C@H](C)C#N)c3)[nH]c12 587188075 OEEOFIBRFZFDJG-LLVKDONJSA-N 340.224 4.928 30 1 EJEF COC(C)(C)C1=C[C@@H]2O[C@]2(C)CCC=C(C)CC[C@@H]2O[C@]2(C)CC1 2356795591 MHCZPWKKJRTQEQ-FMWKFLBASA-N 334.500 4.953 30 1 EJEF C[C@@H](C#N)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 26395008 RUSXTWFXTUGHQG-DOMGEYNRSA-N 342.527 4.626 30 1 EJEF CC(=O)O[C@@H]1C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@H]2[C@@H]2C(C(C)C)=CC[C@]12C 40980005 MPDXVXDKHVULAA-OVMODOJMSA-N 346.511 4.894 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c2ccccc12 587909858 BAVQZJRKGXEBSJ-UHFFFAOYSA-N 349.817 4.860 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)ccc1OC(F)(F)F 587914591 KDJAGLKTVCTNJR-UHFFFAOYSA-N 340.728 4.955 30 1 EJEF C=CCOc1ccc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc1 2602919 OFYACDACKAHLKQ-HXUWFJFHSA-N 349.430 4.793 30 1 EJEF c1ccc2c(c1)C(=NCCN1CCCCC1)c1ccccc1[C@@H]1C[C@@H]21 27078937 FFRVGKQMCDRKLM-VXKWHMMOSA-N 330.475 4.594 30 1 EJEF CCCCCCCCNc1ccc(C(=O)OCC[N+](C)(C)CC)cc1 43606157 CHDUJGYPGFHTMS-UHFFFAOYSA-O 349.539 4.712 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 103523005 FUPIDGMOVYXVNA-PJCCXHTNSA-N 345.826 4.711 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(Cl)nccc12 587910124 KYRUEAXKPAHBEL-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC(C)=O)CCC[C@@]23C)[C@H]1O 2356592593 CZYLKMDUSDISJG-VXAPCQRLSA-N 346.511 4.656 30 1 EJEF CC(C)N1CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21 26472010 PELTVBAJLHDYJZ-UHFFFAOYSA-N 347.458 4.681 30 1 EJEF CCCCCC[C@@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 38153631 MHQOLAHBVMQEIB-GOSISDBHSA-N 325.452 4.940 30 1 EJEF FC(F)(F)c1ccc2[nH]ccc(=NN=C/C=C\c3ccccc3)c2c1 299807594 JEZBCKONZCOIBV-BUOJKUDZSA-N 341.336 4.787 30 1 EJEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc(-n4cccn4)cc3)[nH]c12 587627247 QRYAWCXPKYWXSH-UHFFFAOYSA-N 332.794 4.854 30 1 EJEF N#CC[C@@]1(c2cc3ccccc3o2)c2ccc(F)cc2C[C@H]2CCCN21 963087597 DBQOYISPYCVLJZ-GCJKJVERSA-N 346.405 4.750 30 1 EJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356404869 ZPIMNSSFJAWUGM-NEYJZJCJSA-N 334.500 4.656 30 1 EJEF CC1=C(O)[C@](C)(Cc2cccc(Oc3ccccc3)c2)SC1=O 13553936 OXBOERUJWULYPV-IBGZPJMESA-N 326.417 4.886 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1nc2ccccc2o1 299832346 LQHAPAAXOZGWAN-ZDUSSCGKSA-N 337.400 4.836 30 1 EJEF COc1cccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)c1 299833049 NKLNCTYMSJBWCZ-CQSZACIVSA-N 326.417 4.704 30 1 EJEF CO[C@@]12O[C@H](C=C(C)C)Cc3c(C)ccc(c31)C(=O)C(C(C)C)=C2C 2356409141 AJMWFJQTFQBHGT-ZHRRBRCNSA-N 340.463 4.871 30 1 EJEF O=C(C=Cc1ccccc1)c1cc(O)cc2c1C[C@@H](c1ccccc1)O2 2356535469 AMKOJZYLWZDFIY-QFIPXVFZSA-N 342.394 4.965 30 1 EJEF C=C1C[C@H](OC(C)=O)[C@@H](Br)C(C)(C)[C@]12CC=C(C)CC2 14860805 NQXXGYWRUKNVOU-UXLLHSPISA-N 341.289 4.784 30 1 EJEF biogenic C=C1c2ccoc2C[C@H]2[C@H]1CC[C@H]1[C@@](C)(C(=O)OC)CCC[C@]21C 86003130 BITNDSYDSKLXKB-ZBWTVIFZSA-N 328.452 4.861 30 1 EJEF N#Cc1ccc(/C=C2/C(=O)c3ccccc3[C@H]2NC2CCCCC2)cc1 146774550 DAIYQIZKLIMDHD-QJUACMODSA-N 342.442 4.802 30 1 EJEF C#CCN[C@H]1CCc2c(OCCc3cccc4ccccc34)cccc21 1857584004 JXKFVOHLOQQGME-QHCPKHFHSA-N 341.454 4.671 30 1 EJEF CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CCCC1=O 2356471109 KUTRRKIYJVTIAU-QFIXIFRTSA-N 328.452 4.695 30 1 EJEF C=C(CCC)C(=O)c1ccc(OCCCC(=O)O)c(Cl)c1Cl 26493971 LPPCFGPZKSVHEY-UHFFFAOYSA-N 345.222 4.776 30 1 EJEF CCCCOc1ccc(C(=O)/C=C/c2cc(OC)cc(OC)c2)cc1 27547928 NCNWLYYPJKLJSK-IZZDOVSWSA-N 340.419 4.779 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2cccc(C(F)(F)F)c2[nH]1 587067272 RHMWGSWGHZUOFP-UHFFFAOYSA-N 334.728 4.943 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@@](O)(CC[C@@H]3[C@@](C)(COC(C)=O)CCC[C@]32C)C1 238757097 MRDSLKDJHBMGDV-DRGMGAIOSA-N 348.527 4.880 30 1 EJEF N#Cc1nc(Cl)cc2nc(CCCCCCCCCCCO)[nH]c12 586894411 DGCJWHWPHDUYMT-UHFFFAOYSA-N 348.878 4.529 30 1 EJEF C=CCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587525066 PKEGOJLUWVUPCK-OAQYLSRUSA-N 334.415 4.837 30 1 EJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(CCC1CCCC1)[C@H](N)C=O 2356364504 XHXICMNCLDMENI-CXDIFQAVSA-N 329.528 4.728 30 1 EJEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C 84687137 FPSIMALNSFTZTF-MJRGJNICSA-N 329.484 4.985 30 1 EJEF COc1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1 103168486 HSOSQLCRWVWUFY-FGZHOGPDSA-N 330.383 4.685 30 1 EJEF N#Cc1ccc2c(C(=O)c3cccc4c3-c3ccccc3C4=O)coc2c1 587278017 KDYBNXHQHOXEQZ-UHFFFAOYSA-N 349.345 4.747 30 1 EJEF C=CCC(C)(C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817575 CRRJKDRYHHZRDD-MEBBXXQBSA-N 326.253 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2cccnc2c1O 587903197 XVYHNRVSBKAXIN-UHFFFAOYSA-N 344.197 4.656 30 1 EJEF Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1-c1cccc(C#N)c1 1772590305 CJCVNGGZSZCHEC-UHFFFAOYSA-N 338.414 4.884 30 1 EJEF Cc1cc2c(cc1OC(=O)c1ccccc1)[C@H](C)CC[C@@H]1O[C@]1(C)C2 1857599846 XMHJPUNKSMAZJZ-VQUVXCFPSA-N 336.431 4.812 30 1 EJEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O 2356668100 DKOXVDVXOYHFHV-BHDDXSALSA-N 344.495 4.823 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=C(O)C1=O 14096037 KFAYECQGXSDHKU-XXHMAFKTSA-N 344.451 4.581 30 1 EJEF CCOC(=O)[C@H](C#N)[C@@H](c1ccccc1F)c1cccc2ccccc12 28865663 BOSKVKGTHPQETE-TZIWHRDSSA-N 347.389 4.814 30 1 EJEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3C(C)C)C[C@@H](O)C[C@@H]1O 38791528 FTIWWARZYHBTPV-DQXASFFISA-N 330.512 4.783 30 1 EJEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CCC3=C(C(C)C)CC[C@@]3(C)C[C@@]12O 66101571 LLFBLLHBYWGBOX-MYGLTJDJSA-N 346.511 4.942 30 1 EJEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cnc[nH]1 261186367 XPCUCVWOJYDNON-GWUZYQLFSA-N 336.479 4.935 30 1 EJEF CC(C)(C)OC(=O)N1CC[C@@H]1c1[nH]c2ccc(F)c(Cl)c2c1C#N 587632397 WEVCMLPQVNLRSA-GFCCVEGCSA-N 349.793 4.514 30 1 EJEF CC[C@@H](OC(=O)c1ccccc1)c1nc(-c2ccc(C#N)cc2)cs1 587921616 LBCVLHCJQZIYFS-GOSISDBHSA-N 348.427 4.990 30 1 EJEF O=C1C=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccc(Cl)cc2)C1 36388400 SUNAYYVOEYIBHZ-CQSZACIVSA-N 326.779 4.599 30 3 EJEF CO/N=C(\C)c1cnc2c(OC)cccc2c1Nc1ccccc1C 13727208 YLHXZUGFWMHARG-OEAKJJBVSA-N 335.407 4.666 30 1 EJEF CCCCCCCCCCCCOC(=O)c1cc(O)cc(O)c1O 43366279 GLZKQZUENAKMFM-UHFFFAOYSA-N 338.444 4.881 30 1 EJEF C[C@H]1CCc2sc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2C1 587033716 LACUYYYJMZSOAT-VIFPVBQESA-N 327.840 4.941 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1F 587913939 PDNLTPJORIILQP-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cc(Cl)c(F)c(F)c3[nH]2)cc1 587965204 IBXCKARMJYGDSG-VOTSOKGWSA-N 332.737 4.699 30 1 EJEF C=C1[C@@H](CC[C@@H](C)CC(=O)OC)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O 2356648896 SIICCOSLUNHIQW-GANPKANLSA-N 336.516 4.735 30 1 EJEF Cc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccc2)c1 6631389 SKYKZEAEDSFHCW-UHFFFAOYSA-N 345.471 4.734 30 1 EJEF O=C(O/N=C/c1cc2ccccc2nc1Cl)c1ccc(Cl)cc1 73164750 VNHTUZHFQBGQKF-KEBDBYFISA-N 345.185 4.733 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(CN)CCCC2)cc1 587906159 SLSPPVPYIXPWRU-UHFFFAOYSA-N 339.866 4.519 30 1 EJEF C=CCn1cc(CCCC(=O)NC2CCCCCC2)c2ccccc21 1772573602 YKUZAXYBNKHIPY-UHFFFAOYSA-N 338.495 4.989 30 1 EJEF C(#Cc1cccn1C1CCN(Cc2ccccc2)CC1)c1ccccc1 26836574 LGKGAIBCFWVOCC-UHFFFAOYSA-N 340.470 4.725 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(C)[C@@H]2C1 38148156 IPVXUJZZPDSBLD-HNAYVOBHSA-N 330.472 4.609 30 1 EJEF C=CCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O 39308661 VAFAGZWDOTXSIX-KBMXLJTQSA-N 344.476 4.614 30 1 EJEF COc1cccc2c(N/N=C/c3cccc(Cl)c3)cc(C)nc12 45191669 HHXWDCNBGHKLBT-RGVLZGJSSA-N 325.799 4.651 30 1 EJEF CC(C)(C)CCOc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353916 LYNOMBODXZOIDN-FMIVXFBMSA-N 340.419 4.809 30 1 EJEF COc1cccc(C/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)c1 1772589072 XJSBXQJZJLJUNL-UHFFFAOYSA-N 332.513 4.615 30 1 EJEF C=CCn1nc(-c2cc3ccccc3[nH]2)nc1SCc1ccccc1 1772609364 HUOSLXBADOLYBU-UHFFFAOYSA-N 346.459 4.905 30 1 EJEF CCCCCCCCCc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 43394071 NAXFTKUNZSJQRK-ZWKOTPCHSA-N 335.513 4.768 30 1 EJEF C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@]3(O)[C@H]2CCC[C@]3(C)COC(C)=O)C1 238756930 ZAMHIABCDPVQIY-IUVRRTPNSA-N 348.527 4.880 30 1 EJEF CCCc1c(O)ccc2c1O[C@](C)(C[C@H]1[C@@H](CC#N)C1(C)C)CC2=O 587470666 VWSUJLNJPXLVHS-VWKPWSFCSA-N 341.451 4.645 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(OC2CC2)c1 587902448 VGYKOXAXVSIBCM-UHFFFAOYSA-N 333.214 4.943 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cn(C(C)C)nc1C(F)(F)F 587915114 RYXGGYJKPPRNRO-UHFFFAOYSA-N 342.748 4.545 30 1 EJEF C=CCC[C@]1(c2ccccc2)NCCc2cc3cccc(OC)c3nc21 963047374 OOOAAOLKNTYKFS-HSZRJFAPSA-N 344.458 4.599 30 1 EJEF CCCCCCCCCCCCCCNCCCP(=O)(O)O 36178324 ROTPOJPBVJTWLI-UHFFFAOYSA-N 335.469 4.845 30 1 EJEF in-vivo COc1ccc2c(c1)CCC=C2Cc1nc2cc(C#N)cc(Cl)c2[nH]1 587933996 DGQTXHSYEWUFIS-UHFFFAOYSA-N 349.821 4.669 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@@H](C)CCC=C(C)C 2356671400 YDSMAAMREUSOON-SQWLQELKSA-N 330.468 4.784 30 1 EJEF C[C@@H]1/C(=N\C(=O)Nc2cccc(Cl)c2)N(C)C[C@@H]1c1ccccc1 169315583 FTYUYMNRKUCRBB-LDEHOQLSSA-N 341.842 4.636 30 1 EJEF N#Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C(F)(F)F 587160845 HJDMGSKTINZYRQ-OLZOCXBDSA-N 345.299 4.864 30 1 EJEF C=CCc1cccc2nc(CC3=CCCc4cc(OC)ccc43)[nH]c12 587934645 LLDIMKMGBFGNOM-UHFFFAOYSA-N 330.431 4.872 30 1 EJEF CC#CCCCCCCCc1nc2ccc(CC(=O)OCC)cc2[nH]1 587957260 UOVUORWOJDZTTQ-UHFFFAOYSA-N 340.467 4.575 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1 587966802 XVKQQPUUCWJUEL-SREVYHEPSA-N 348.299 4.925 30 1 EJEF Cc1cccc2nc(N/N=C\c3ccc(Br)cc3)sc12 1857765783 RWIDGQCLRXKXBS-MFOYZWKCSA-N 346.253 4.813 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@]2(C)O 2356767653 FCDUTMOGYCWFOU-CGGXXNKWSA-N 332.528 4.697 30 1 EJEF C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1ccncc1 169330861 JFMRLBNOZREAKE-CIAFOILYSA-N 330.416 4.804 30 1 EJEF C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)O[C@@H]2OC)C[C@H]1C(=C)C 2356822279 FTSNKYLXYONSEF-YLCUBWEDSA-N 334.500 4.630 30 1 EJEF CCCCCCCCCCCNC(=O)Cc1ccc(OC)c(OC)c1 103277739 VXYABVBRLHPQOS-UHFFFAOYSA-N 349.515 4.893 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cnc[nH]1 261186370 XPCUCVWOJYDNON-JKODCVPLSA-N 336.479 4.935 30 1 EJEF CCO/C(O)=C(/C=CC(=O)c1ccccc1)Sc1ccccc1 1857536660 UFNHQXDQGHGRGP-HEDRWXFHSA-N 326.417 4.981 30 1 EJEF O=C(/C=C/c1ccc(-n2cnc3ccccc32)cc1)c1cccc(O)c1 1857571392 OFWLIONWWZAJBY-JLHYYAGUSA-N 340.382 4.627 30 1 EJEF C=C[C@@]1(C)O[C@H]1CC[C@@H]1C(=C)CC[C@H]2[C@H]1CCC[C@]2(C)C(=O)OC 238766158 CQVYLMHTMDRLFX-MIBLLKTRSA-N 332.484 4.672 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C#N)C(C)C)cc1 587907016 BDGBQZWGKUVYQP-FQEVSTJZSA-N 339.822 4.675 30 1 EJEF COCCn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21 1857566330 QXXYHQFDAVNRLV-KEBDBYFISA-N 348.233 4.740 30 1 EJEF C=C(CC=CC(C)(C)O)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356337478 ZEEQHLSDIXVRQY-OYRBQKTQSA-N 346.511 4.510 30 1 EJEF C=CCCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12 28524508 OGWPEHWENJNJMA-FCEUIQTBSA-N 342.479 4.912 30 1 EJEF C=CCn1c(C)nc2cc(Nc3nc(Cl)nc4ccccc34)ccc21 96909941 GCNPYBSEQXWYCU-UHFFFAOYSA-N 349.825 4.871 30 1 EJEF C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccnc1 169330860 GYARJLMMXUOVHO-CIAFOILYSA-N 330.416 4.804 30 1 EJEF Cc1ccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1C#N 587187164 CQZXBZQMRLRESP-UHFFFAOYSA-N 339.398 4.989 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3ccc(F)c(Br)c3[nH]2)c1 587188352 QLCSVNZIUJFGEJ-SECBINFHSA-N 344.187 4.759 30 1 EJEF C=C(C)CC[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813538 OMOGZQNMTFZSKE-BDJLRTHQSA-N 326.253 4.694 30 1 EJEF c1ccc(CO/N=C2\c3ccccc3-c3nc4ccccc4nc32)cc1 1857548746 OLHDCSPOWPUXSJ-NJNXFGOHSA-N 337.382 4.579 30 1 EJEF CCCCCCCCCCCCCCCC=C[C@H](O)[C@@H](N)CO 2356755395 HTJSZHKGNMXZJN-PMACEKPBSA-N 327.553 4.704 30 1 EJEF N#Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1 8536451 UTJPXFUHWFHNCZ-UHFFFAOYSA-N 340.361 4.816 30 1 EJEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C 27420518 GYCQLKSUNMRFFT-LLZVHFHVSA-N 338.491 4.601 30 1 EJEF C=CCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27559651 VAFAGZWDOTXSIX-FVQBIDKESA-N 344.476 4.614 30 1 EJEF CCC[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12 253634420 STCMXLSWPAFYPU-IRBQCDLESA-N 326.480 4.890 30 1 EJEF C/C(=N/O)[C@@H]1CC=C2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253640930 MNKHZNNYOXGHTI-MUJOUNOMSA-N 329.484 4.697 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccc(F)cc3-c3ccc(C=O)cc3)nc12 587158082 IPQUITYZQZYVRX-UHFFFAOYSA-N 341.345 4.720 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cncnc1C1CCCCC1 587902922 FBRIJDWPRJDMFC-UHFFFAOYSA-N 326.827 4.586 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)COC(C)=O 2356444858 LLXZEWYAZZZDDC-TWGBQZSLSA-N 346.511 4.822 30 1 EJEF C=C1CCC[C@]2(C)C=C3C(=C(C)C(=O)N3CCc3ccc(O)cc3)C[C@@H]12 2356799642 UQSHEKPMIJRPIQ-NZQKXSOJSA-N 349.474 4.744 30 1 EJEF CC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1 3965829 KLJWBHOANQDKKM-YHBLIXGUSA-N 328.411 4.736 30 1 EJEF CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 13835180 HDJJLEIDMKOAQL-CLPXVCJBSA-N 330.512 4.979 30 1 EJEF CCC/N=C(\CCc1ccccc1)c1c(C)nn(-c2ccccc2)c1O 27320240 ANKFQFRVKZRPMN-BSYVCWPDSA-N 347.462 4.718 30 1 EJEF Cc1ccc2c(c1)N[C@@H](c1c(F)cccc1Cl)C1=C(CCC1=O)N2 43015773 HILJHBLCECGBDL-IBGZPJMESA-N 342.801 4.983 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 138005291 AZJPPZHRNFQRRE-SVCSISOJSA-N 337.507 4.663 30 1 EJEF CCCCc1ccc(-c2nc(C)c(C(=O)/C=C/N(C)C)s2)cc1 653813455 XNIMIVXVUHRLQA-OUKQBFOZSA-N 328.481 4.719 30 1 EJEF C/C(=N/O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857538377 ACDJOQACBODKNC-SUABCHERSA-N 327.468 4.905 30 1 EJEF COc1cccc(OC)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1 29053307 GQYUGVHXXLYWSA-DHZHZOJOSA-N 336.309 4.619 30 1 EJEF Cc1[nH]nc2c1[C@H](c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2 95873074 RJGPVZKRWZDERL-INIZCTEOSA-N 341.842 4.572 30 1 EJEF C=C/C(C)=C/C[C@H]1C(=C)CC[C@@H]2C(C)(C)[C@@H](OC(C)=O)[C@H](O)C[C@]12C 95909192 LKMOGVWLLWEGRV-KNRBSUQSSA-N 346.511 4.820 30 1 EJEF biogenic,in-vitro CCC/C=C\Cc1ccccc1/C=C\CC[C@H]1OC(O)=C(O)C1=O 100909466 GOALKIWPDIIWLC-WSKKPGIGSA-N 328.408 4.632 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccc(-c4ccc(Cl)cc4)nc3O)nc2c1 587077423 XKYIUJXQIIGTPW-UHFFFAOYSA-N 346.777 4.523 30 1 EJEF CCOc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1C 587778318 LQCBCGMYNYTHDP-UHFFFAOYSA-N 345.324 4.828 30 1 EJEF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587952308 OOLFRRDEGASACA-WDMOLILDSA-N 332.835 4.529 30 1 EJEF CC#CCCCCCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587956648 IYNFQSRWTOXPIB-UHFFFAOYSA-N 334.366 4.791 30 1 EJEF CC(C)n1ccnc1/C=C/C(=O)/C=C/c1nc2ccccc2n1C(C)C 1857641156 PKQZPEWHKGKEEB-WGDLNXRISA-N 348.450 4.690 30 1 EJEF CSC=CC(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1 2356603612 HDHDUJDLKYTRAS-XTDOFWJNSA-N 336.497 4.527 30 1 EJEF COc1ccc([C@H]2CC(=O)C=C(c3cc(Cl)ccc3OC)C2)cc1 36389350 VDZMPELGXYDRCB-CQSZACIVSA-N 342.822 4.887 30 3 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@@H]12 14495791 ORVROQPLYIDWBD-JJEZEWSVSA-N 330.468 4.638 30 1 EJEF endogenous,in-man CCCN(CCC)c1cc(C)nc2c(-c3ccc(C#N)cc3)c(C)nn12 27187664 AAXYOUKKRCNYBM-UHFFFAOYSA-N 347.466 4.511 30 1 EJEF CC(=O)OC[C@@H]1C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104370644 AXCCTUATUTWPBD-ZCILTOTFSA-N 346.511 4.778 30 1 EJEF in-man O=C(/C=C/c1ccc2c(c1)OCO2)c1coc2ccc(Cl)cc12 587276717 SDVSCHTZBIBVQA-DAFODLJHSA-N 326.735 4.711 30 1 EJEF C=CCCC=C(C)C[C@H](C)C=CC=CC[C@@H]1C[C@H](O)[C@@H](C)[C@](C)(O)O1 2356555503 XQXASYPXMXVQCZ-CSEOROSGSA-N 348.527 4.922 30 1 EJEF CC1=CC[C@@H]2[C@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C 27758142 VAFGDKBAECSYOP-ZWKOTPCHSA-N 335.447 4.853 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CCO 238766972 RBLSXVITVQCZSU-APOUVHJUSA-N 336.516 4.737 30 1 EJEF Cc1cccc(-c2ccccc2)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 586879036 OGASGEFZULFSTN-UHFFFAOYSA-N 334.382 4.949 30 1 EJEF C#CCOc1ccccc1[C@@H]1NCCc2cc(-c3ccccc3)ccc21 962660451 CEBNCEWVYHYFLZ-XMMPIXPASA-N 339.438 4.601 30 1 EJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 2356561796 GOMRCYPDGYPDER-DCZIBONDSA-N 327.512 4.663 30 1 EJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-] 4350600 DYNXNRSPHRHGEW-CYBMUJFWSA-N 341.388 4.603 30 1 EJEF CCCCCCCCCCOc1cccc(C(=O)/C=C(\O)C(=O)O)c1 101516206 QHFZPXDAWCLNPO-CYVLTUHYSA-N 348.439 4.915 30 1 EJEF in-vitro CCCc1c(O)ccc2c1O[C@](C[C@H](C)C#N)(c1ccccc1)CC2=O 587469303 NBZGVLWOKRNZGW-NYHFZMIOSA-N 349.430 4.755 30 1 EJEF C/C(=N/O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1857538375 ACDJOQACBODKNC-GXEJYGSBSA-N 327.468 4.905 30 1 EJEF O=C1Oc2ccccc2N/C1=C\C(=O)c1ccc(C2CCCCC2)cc1 1857757223 MYYYLLUWFJWGRA-RGEXLXHISA-N 347.414 4.832 30 1 EJEF C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](OC(=O)C=C(C)CC)CC(=C)[C@@H]2C1 2356460398 UEKZBGJTTLQETE-DCXXXQMHSA-N 346.467 4.668 30 1 EJEF CC(C)[C@@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@@H]1c1ccccc1 17921035 OBTBUXZQFKXPLD-RNTWXBGXSA-N 337.423 4.959 30 1 EJEF CCOC(=O)[C@H](C#N)[C@@H](c1ccc(C)cc1)c1cccc2ccccc12 28865646 CZWGNLKMGONOQT-YADHBBJMSA-N 343.426 4.983 30 1 EJEF CCCCCCCCOC(=O)[C@@H]1CN(CC)CC=C1c1ccccc1 34802088 IVUOMTRDHAJWCR-OAQYLSRUSA-N 343.511 4.925 30 1 EJEF C=CCN1C(=O)N[C@](CCCCCCC)(c2cccc(Cl)c2)C1=O 84688531 GDAYZGMGWSYQGR-LJQANCHMSA-N 348.874 4.634 30 1 EJEF COc1cccc(N[C@@H](C#N)c2ccccc2OCc2ccccc2)c1 103260293 ULDBJUDKVHMDPK-NRFANRHFSA-N 344.414 4.951 30 1 EJEF CCCCCCCCCC/C(O)=C/C(=O)c1c(O)cc(O)cc1O 238768607 LTBLNYVCKORKRK-KAMYIIQDSA-N 336.428 4.959 30 1 EJEF C=C(C)/C=C/C=C(\C)[C@@H]1CC[C@]2(C)[C@H](OC(C)=O)[C@@H]3O[C@]3(C)CC[C@@H]12 238768975 FQDZHSSQQKDINP-KAWNQXQASA-N 344.495 4.981 30 1 EJEF C#CCC1(c2nc3cc(C)c(Br)cc3[nH]2)CCCCC1 586877622 HNNMEBIYJKKJLW-UHFFFAOYSA-N 331.257 4.859 30 1 EJEF CC(C)c1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(O)c(C(C)C)c1 586896478 MQECYMNBKJEYHP-UHFFFAOYSA-N 344.418 4.926 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc12 587075245 ACBMXWUCXGLDIM-UHFFFAOYSA-N 330.778 4.817 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1CC(F)(F)F 587912522 JOIUAGIZIVLRQJ-UHFFFAOYSA-N 342.719 4.992 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C\C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 255992981 ORVROQPLYIDWBD-XIRHGVSRSA-N 330.468 4.638 30 1 EJEF endogenous,in-man COc1ccc(Cl)cc1C#Cc1cnc2c(ccc3cccnc32)c1 587909835 AJTCLZHSXFHAMC-UHFFFAOYSA-N 344.801 4.845 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3[C@@]2(C)C[C@H]2OC[C@@]3(C)[C@H]2OC(C)=O)C1 2356550037 JTVCDLFWSNLJSA-QCKALMDTSA-N 346.511 4.752 30 1 EJEF O=C(O)CCCC#CC#CCCCCCCC#C/C=C/Br 5828474 OXVNISBZKQCMOO-BMRADRMJSA-N 349.268 4.501 30 1 EJEF Cc1nc2c(OCc3ccc(C(C)(C)C)cc3)cccn2c1CC#N 27996145 HXQXMHMWFCWBIV-UHFFFAOYSA-N 333.435 4.585 30 1 EJEF C[C@@H]1CCc2sc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)cc2C1 587033715 LACUYYYJMZSOAT-SECBINFHSA-N 327.840 4.941 30 1 EJEF CCCCCCCC(C)=CC(=O)CC(=N)O[C@H](CCCC)C(=O)O 2356680473 KBHGLYOHUPGXNX-QGZVFWFLSA-N 339.476 4.890 30 1 EJEF [N-]=[N+]=Nc1ccc2c(-c3ccc(CO)o3)nn(Cc3ccccc3)c2c1 28569006 QVPKHKSXOHZBSV-UHFFFAOYSA-N 345.362 4.779 30 1 EJEF CC(=O)C1=C(C)Nc2ccccc2S[C@@H]1c1ccc([N+](=O)[O-])cc1 43078520 FTYBBRGPXCJYHM-GOSISDBHSA-N 340.404 4.717 30 1 EJEF C=CCC(=O)NCC[C@H]1C[C@H](c2ccccc2)Cc2ccc(OC)cc21 45497244 DVCGMJAEFTUMDT-VQTJNVASSA-N 349.474 4.591 30 1 EJEF C/C(=N/O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253647150 PUAYLIXQYVQBPE-RCZIPWBMSA-N 329.484 4.697 30 1 EJEF N#Cc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1C(F)(F)F 587140721 JQENMGQOOYKWTK-UHFFFAOYSA-N 337.301 4.548 30 1 EJEF CCC(C(=O)Nc1ccc(F)cc1C)(C(F)(F)F)C(F)(F)F 3188774 UVIUOAULDFDUSU-UHFFFAOYSA-N 331.231 4.594 30 1 EJEF biogenic CC(C(=O)Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F 3188798 RUYMYGUSFOFDEA-UHFFFAOYSA-N 337.622 4.549 30 1 EJEF biogenic C=CCCCCCCCCC(=O)NCCc1ccc(OC)cc1OC 28565341 IJRBHDMRJJCVOK-UHFFFAOYSA-N 347.499 4.669 30 1 EJEF COc1ccc(/C=N/N=c2/cc(C)[nH]c3ccccc23)c2ccccc12 35000973 MUEYRTUESVDUQJ-OEAKJJBVSA-N 341.414 4.573 30 1 EJEF CCCCCCCCN1CCC[C@]2(C1)O[C@@H](OC)Cc1ccccc12 49678863 HTRKTSJTSDWJCY-FGZHOGPDSA-N 345.527 4.883 30 1 EJEF C=CCc1c(CCC)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990373 CEYBCHVYDYBIMP-UHFFFAOYSA-N 329.399 4.833 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@](C)(N)CC(C)C)c1 587904230 FVJHWJWJKSNIBD-OAQYLSRUSA-N 341.882 4.968 30 1 EJEF CCCCn1ncc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587909522 YKQGRBXDWJEKKI-UHFFFAOYSA-N 338.838 4.898 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](CC[C@H]3[C@@]4(C)CO[C@H](C[C@@]23C)[C@H]4OC(C)=O)C1 2356550032 JTVCDLFWSNLJSA-LAEBUNBRSA-N 346.511 4.752 30 1 EJEF N#C[C@@H](C(=O)Cc1cccc2ccccc12)c1nc2ccccc2s1 17519844 QPSJDKACCRPBPD-KRWDZBQOSA-N 342.423 4.868 30 1 EJEF CCCC[C@@]12CCC(=O)C(c3ccco3)=C1c1ccc3n[nH]nc3c1C2 34043324 AYXPBYVGQSZELF-NRFANRHFSA-N 347.418 4.557 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccnc(Cl)c3)c(-c3ccc(F)cc3)c2n1 40423160 TUAAFDBIJNTBKW-UHFFFAOYSA-N 348.768 4.956 30 1 EJEF CCCCCC1=CC(=O)C2=C(OC(C)(C)[C@@H]3CC=C(C)C[C@@H]23)C1=O 95555992 GOZGLSHDDOJPJS-HZPDHXFCSA-N 328.452 4.680 30 1 EJEF C=CCN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCC2CC2)cc13 100799379 XKEBIAITMUJLIK-AKIFATBCSA-N 337.507 4.720 30 1 EJEF CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CC/C1=N/N1CCCCCC1 238762289 HFPCWVLFBGBTIG-SPVMZUNPSA-N 332.532 4.906 30 1 EJEF CC(C)[C@@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253634605 HCJQBDUSGVRKSO-KQDIIUDESA-N 328.496 4.970 30 1 EJEF COC(=O)CCCCCCCCC(=O)c1coc2cc(C#N)ccc12 587279438 UCPOGAFRGGHWOH-UHFFFAOYSA-N 341.407 4.781 30 1 EJEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587645956 GQFPAYFHFKMMPM-UHFFFAOYSA-N 331.253 4.634 30 1 EJEF C=CCn1c(SC(C)C)nnc1-c1ccc2[nH]c(C)c(C)c2c1 2911369 GSURQGOYBBSWKL-UHFFFAOYSA-N 326.469 4.730 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@@H]3C(C)C)C[C@H]1O 28568530 MQNOLTBGDJSXLU-ZSSJOHBKSA-N 330.512 4.783 30 1 EJEF C=CC[C@H]1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21 29043221 AIHZOMOUVPLYEC-MRXNPFEDSA-N 333.387 4.522 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@]3(C)O[C@H]3[C@@H]21 31414046 VSQGBNUBIDZRPJ-BWZSVYRMSA-N 330.468 4.947 30 1 EJEF C=C1[C@@H]2CC[C@H](C(C)C)[C@@H]2CC[C@@]2(C)[C@H](OC(C)=O)CC[C@](C)(O)[C@H]12 169647030 OQYADRBNFYEUJP-ZIBLJMHNSA-N 348.527 4.734 30 1 EJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CCC1CCCC1)[C@H](N)C=O 2356364505 XHXICMNCLDMENI-HDUPCSTMSA-N 329.528 4.728 30 1 EJEF C[C@@H](/N=C(\S)Nc1ccc(Nc2ccccc2)nc1)C(C)(C)C 13600646 MBGOJADQHARAQR-CYBMUJFWSA-N 328.485 4.958 30 1 EJEF C/C(=N\N=C(/S)N(C)C1CCCCC1)c1nccc2ccccc12 27983545 GFEVJXSBYWDHKQ-KGENOOAVSA-N 340.496 4.509 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CC/C(C)=C\C(=O)O 100781143 QYCOHMYDSOZCQD-VDBJKDQKSA-N 334.456 4.661 30 1 EJEF endogenous,in-man CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1 101964449 OSOQERKALQZHBA-XMGGNUPJSA-N 331.437 4.510 30 1 EJEF C=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Cl 587375564 NBCUAFTXUMPVLU-GOSISDBHSA-N 343.810 4.502 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(N)c(NC(C)(C)C)cc1F 587915802 UUBCZHKWOWJDCI-UHFFFAOYSA-N 346.833 4.680 30 1 EJEF N#CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 1611174512 NZFLUIOGROARAP-UHFFFAOYSA-N 339.609 4.817 30 1 EJEF CCCCCCCCc1ccc(CNCCC[P@](C)(=O)O)cc1 1772632106 NUEDANFMPBYCJM-UHFFFAOYSA-N 339.460 4.970 30 1 EJEF COc1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)c(OC)c1 1857759989 GHWPBDXKQUMEKH-JIBZRZDWSA-N 334.415 4.924 30 1 EJEF Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C 66078498 WHYJKLKNLKBEKQ-YEJXKQKISA-N 345.446 4.684 30 1 EJEF COc1ccc(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)CC(C)C)cc1 299862570 NLYBPIONUQSABG-GHRIWEEISA-N 339.391 4.916 30 1 EJEF CC(C)(C)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2n1 586902005 RYSJUERBSHFOQU-UHFFFAOYSA-N 341.414 4.915 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(C(F)(F)F)c2[nH]1 587191971 VMXFXWKRSHQJEO-SNVBAGLBSA-N 331.297 4.593 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccnc1Nc1ccccc1 587903797 ZDXJLSNQSWYZOV-UHFFFAOYSA-N 334.806 4.887 30 1 EJEF C=CC(C)(C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587954368 QXUDFTAHZRTOAV-UHFFFAOYSA-N 333.151 4.808 30 1 EJEF C=C1CC[C@H](C)[C@](C)(C[C@H](O)c2ccoc2)CC=CC=C1C(=O)OC 2356766349 XSUZPKRESIOZHL-LRQRDZAKSA-N 344.451 4.741 30 1 EJEF CC(C)N(CCCc1ccccc1)/C(S)=N/CCc1ccccc1 13487700 HLIULUNXXGBBAS-UHFFFAOYSA-N 340.536 4.858 30 1 EJEF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 14446398 SABQHVWRNLPVTQ-AMHNUACSSA-N 332.484 4.864 30 1 EJEF COc1ccc(/C=N/Nc2c3c(nc4ccccc24)CCCC3)cc1 29135552 GFCBUUVDZZVXIM-HYARGMPZSA-N 331.419 4.568 30 1 EJEF C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3C(C)C)C[C@H]1O 33968654 MQNOLTBGDJSXLU-PMPAFMIHSA-N 330.512 4.783 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 238777827 QYCOHMYDSOZCQD-USKKVYKLSA-N 334.456 4.661 30 1 EJEF O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc([N+](=O)[O-])cc1 473117357 YTZUWFAHQSSGTP-JXMROGBWSA-N 338.750 4.693 30 1 EJEF CCCCCC[C@@H](CCCC(=O)NO)CCC(=O)Nc1ccccc1 1772596930 UXTNAVQCAAGECX-KRWDZBQOSA-N 348.487 4.668 30 1 EJEF CSC=CC(=O)O[C@@H]1C[C@H](C)[C@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 2356603610 HDHDUJDLKYTRAS-HRLGVUPISA-N 336.497 4.527 30 1 EJEF C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccsc3)ccc21 15934042 GBNWCMWYBVMTPW-UHFFFAOYSA-N 341.435 4.802 30 3 EJEF C=C1CC[C@@H]2[C@@H](/C=C\[C@](C)(O)CC[C@H]1OC(C)=O)CC[C@@H]2C(C)C 169319585 XBAFJMNDOVYNFK-YNIYIXQRSA-N 334.500 4.654 30 1 EJEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O 2356668101 DKOXVDVXOYHFHV-BHIFYINESA-N 344.495 4.823 30 1 EJEF C=C1CC[C@@H]2[C@@H](c3c(O)cc(CCCCC)cc3OC2(C)C)[C@@H]1O 2356703514 HDNJNVPZXVJOMB-MOXGXCLJSA-N 330.468 4.707 30 1 EJEF CC(N[C@H](C)[C@@H]1[C@H]2CC[C@@H]3C[C@@H](C2)C[C@H]31)=C1C(=O)C[C@H]2[C@H]1C2(C)C 2356736662 FTBDZFXCBOAPHD-PVAHXDTDSA-N 327.512 4.556 30 1 EJEF O=C(/C=C/c1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 1653477 FZZDKGCMZNPEGV-JWVLYZBLSA-N 332.399 4.832 30 1 EJEF CC(C)c1ccc(C(=O)/C=C/C(=O)NCc2ccccc2)c(C(C)C)c1 95588403 YQVAGMVDYHYLDP-OUKQBFOZSA-N 349.474 4.989 30 1 EJEF Cc1cc(O)c(C(C)C)cc1-c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1 103286985 DHKKXNUIFLYBKO-UHFFFAOYSA-N 344.414 4.718 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(C(F)(F)F)c1 587913952 PTEOTHFQBSLYMK-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356597716 SGBLZTLTOQYIDO-RNQCVJQMSA-N 341.539 4.861 30 1 EJEF C=CC[C@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26293612 GOCNHPVPZZINEK-XOBRGWDASA-N 327.424 4.500 30 1 EJEF COc1ccc2cc([C@@H](C#N)OC(=O)C3C(C)(C)C3(C)C)ccc2c1 45337025 HFKPOCTYSDDQOG-QGZVFWFLSA-N 337.419 4.638 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@@H]12 101631708 NYEBMQJPLBYHSD-QJEOOICSSA-N 346.511 4.966 30 1 EJEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(C)C)cc1 104006429 RIWWBBNZMUNDLH-SRIJWZPRSA-N 339.435 4.791 30 1 EJEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1 169329698 MUYFXOAZWMWRFW-UHFFFAOYSA-N 347.461 4.670 30 1 EJEF COc1ccc(C=NN=c2cc(C)[nH]c3ccccc23)c2ccccc12 299809357 MUEYRTUESVDUQJ-UHFFFAOYSA-N 341.414 4.573 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2ncn(C(C)C)c2cc1F 587917171 BEOOXILRWIRJMC-UHFFFAOYSA-N 342.801 4.818 30 1 EJEF C/C=C(/C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 5132540 ZGPJMFUBGMSEDV-OLQHVUIGSA-N 328.408 4.697 30 1 EJEF biogenic CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc3[nH]ccc3c2)c1 13525658 HZRCZFGJFFPTAI-FQEVSTJZSA-N 345.446 4.604 30 1 EJEF C=C1CC[C@H]2[C@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CCC2)C1 194989813 BTALPKCJJIAODE-MDNUFGMLSA-N 337.507 4.720 30 1 EJEF Cc1nn(-c2cccc(-c3nc4ccc(C#N)cc4[nH]3)c2)c(C)c1Cl 587065308 NUHCKQSPTABDDX-UHFFFAOYSA-N 347.809 4.558 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1OC(F)(F)F 587915461 VMLTWQUTIPLHQN-UHFFFAOYSA-N 344.691 4.786 30 1 EJEF COc1cccc(/C=C2\CCC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c1 7333410 PTWPZUJQBHXEGB-JYFOCSDGSA-N 349.386 4.823 30 1 EJEF C[C@H]1/C(=N\C(=O)Nc2cccc(Cl)c2)N(C)C[C@@H]1c1ccccc1 169315585 FTYUYMNRKUCRBB-CXQSCINTSA-N 341.842 4.636 30 1 EJEF COc1ccc(C(=O)/C=C/c2nccc3c2[nH]c2ccccc23)cc1 169353499 RTYCQDHBOOHFCV-ZHACJKMWSA-N 328.371 4.621 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(C)(C)O)c(Cl)c1 587903217 ACZVHWOYVFHOHJ-UHFFFAOYSA-N 335.230 4.629 30 1 EJEF Cc1cccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)c1 1857774312 RHCJLCBQWSHDGA-UHFFFAOYSA-N 342.394 4.677 30 1 EJEF CCc1cnccc1SC/C(=N\O)c1cc(Cl)sc1Cl 95571708 VMWSVSRCXGQOKP-LICLKQGHSA-N 347.292 4.983 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC(=O)C(C)=C[C@@H]21 238731571 FJVJQPVMJALOMF-HZPDHXFCSA-N 328.452 4.915 30 1 EJEF Fc1cc(F)c2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2c1 587133711 AHYHFZDJBFZKHW-OWOJBTEDSA-N 346.205 4.707 30 1 EJEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C 587507858 UGXAHAACTNBEST-QHCPKHFHSA-N 345.442 4.957 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)ncc(Cl)c1C 587903202 MPLRZHQXVKEYOZ-UHFFFAOYSA-N 326.610 4.759 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CCCCCN2)cc1 587906454 GQYDUHYVYZSTNG-FQEVSTJZSA-N 339.866 4.953 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)c(Cl)cc1F 587915201 KQCZDMLLTWYQAH-UHFFFAOYSA-N 334.177 4.607 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356381781 YUIVXEVWYIALMF-ZCLUNYJNSA-N 348.483 4.749 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccncc1 587902692 MFYZOIPYUATAFI-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF CCOC(=O)c1nc(C2CCCCC2)sc1-c1ccccc1C#N 1857535963 YWRWYLWPFBGUBJ-UHFFFAOYSA-N 340.448 4.906 30 1 EJEF C=C[C@]1(C)O[C@@H]1CC[C@@H]1C(=C)CC[C@@H]2[C@@H]1CCC[C@]2(C)C(=O)OC 2356378933 CQVYLMHTMDRLFX-TWYNJABESA-N 332.484 4.672 30 1 EJEF CCCCCCC=CCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 2356543765 XFKUKRSLWIGTIC-FXAWDEMLSA-N 339.520 4.920 30 1 EJEF CCCCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@H]1O 2356598698 YLCXJNOKPGBEPM-AZUAARDMSA-N 340.504 4.894 30 1 EJEF CC1(C)C(=O)C=C[C@]23C[C@@]24CC[C@]2(C)C(=O)CC[C@]2(C)[C@@H]4CC[C@@H]13 2356692076 IPQPOTJMSXPTKA-NZUNQHKISA-N 326.480 4.724 30 1 EJEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23CC=CC(=O)[C@H]2CC[C@@H]13 13558975 SQZBHYGYIMALBY-VKPUDHEJSA-N 328.496 4.515 30 1 EJEF CCCC[C@@H]1Cc2cc(O)ccc2-c2c(C#N)c3ccc(O)cc3n21 13606434 TXAANYYETSURKP-CQSZACIVSA-N 332.403 4.879 30 1 EJEF C[C@@H](C#N)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801411 RUSXTWFXTUGHQG-UAWQGFCASA-N 342.527 4.626 30 1 EJEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OC)c(OC)c1 473121167 FUMWKJXPNCMONN-UHFFFAOYSA-N 340.419 4.962 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@]2(C)CCC[C@@]3(C)COC(C)=O)[C@@H]1O 2356592591 CZYLKMDUSDISJG-OVQJPPBNSA-N 346.511 4.656 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=C)C=C[C@@H](OC(C)=O)C(C)(C)O)C[C@H]1C(=C)C 2356711274 QPTQMTHCYJZSRH-ITTUMRLJSA-N 346.511 4.986 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C=C2C(=O)CC[C@H](C)[C@@]21C 2356782681 KBAIBFVLVFLAEU-VIZZQPHQSA-N 328.408 4.541 30 1 EJEF CC(C)[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 253669679 HCJQBDUSGVRKSO-CHPFXJTMSA-N 328.496 4.970 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@]1(C)O)[C@@]2(C)O 2356767656 FCDUTMOGYCWFOU-YDIRQPIJSA-N 332.528 4.697 30 1 EJEF O=C(/C=C\NOCc1ccccc1)c1ccc(-c2ccccc2)cc1 13728853 FTJKWEIBWQXGAH-NXVVXOECSA-N 329.399 4.771 30 1 EJEF CC(C)(C)C1CSC(c2ccc(C#CCC(=O)O)cc2)SC1 26580362 TWQDMCPDTPVCQP-UHFFFAOYSA-N 334.506 4.654 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@H]12 104364364 ORVROQPLYIDWBD-KBKKZQTHSA-N 330.468 4.638 30 1 EJEF in-man CC1(C)CC[C@]2(c3ccsc3CCN2Cc2ccco2)[C@@H](C=O)C1 962719190 XPNBBVJTUAQTOU-FOIQADDNSA-N 343.492 4.620 30 1 EJEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(N)=O)CC[C@@]23C)C1 2356704029 FROVHXPMLQWDOU-ZRPYYTAHSA-N 345.527 4.622 30 1 EJEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C 72182702 ZWDZUODCJALYBT-UHFFFAOYSA-N 341.455 4.713 30 1 EJEF C=CC[C@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078060 ZSVCXQDZVXAYII-INIZCTEOSA-N 339.420 4.684 30 1 EJEF CC1=C2C(=O)O[C@]1(C)C(C)(C)/C=C\C(=O)/C(C)=C\C(C)(C)C2(C)C 238732424 IWOAWWSICSVSIC-LLBWVGIDSA-N 330.468 4.782 30 1 EJEF C=C[C@]1(C)C[C@@]23CC[C@@H]4[C@](C)(C(=O)OC)CCC[C@@]4(C)[C@H]2C[C@H]1O3 523041706 OGPDYTAVZQTSJH-HJIBMGEESA-N 332.484 4.506 30 1 EJEF biogenic Cc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1C#N 587188099 OEAUPCQZHAVJGT-UHFFFAOYSA-N 335.370 4.506 30 1 EJEF C[C@H](/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 13580115 RYSKTLLXZVCHLP-NSHDSACASA-N 333.222 4.593 30 1 EJEF C=C(C(=O)O)[C@H]1C/C=C(\C)CC/C=C(\C)C[C@H]1OC(=O)[C@H](C)CC 14453373 XPMMTTNXOJJJFO-BNBDUFQPSA-N 334.456 4.668 30 1 EJEF CCCCCCCO[C@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2CC[C@H]1O2 43273708 FLQBGDIWLWXWCJ-WVVVBCMLSA-N 338.488 4.721 30 1 EJEF C=CCC[C@@]1(CC)N[C@H](C)Cc2cc(Br)c(F)cc21 587815296 ZZRVQUOPPKNZMU-BDJLRTHQSA-N 326.253 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)cc([N+](=O)[O-])c1Cl 587900682 SRXRACVYXSPWPI-UHFFFAOYSA-N 336.174 4.618 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c2ccccc12 587909999 GRSSJYPVZRSMNM-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C=C(C)CC)[C@H]2C 2356595326 BYDUDGIJBAXSFD-GRVMKYMCSA-N 330.468 4.782 30 1 EJEF C=C1CC[C@H](C)[C@@](C)(C[C@@H](O)c2ccoc2)CC=CC=C1C(=O)OC 2356766348 XSUZPKRESIOZHL-LDQXTDLNSA-N 344.451 4.741 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/c3cc(C)c(o3)[C@@H]1OC)OC2=O 31898786 ODVCRTZCBFWAOL-JPQYZLCSSA-N 342.435 4.907 30 1 EJEF CCCCCCCOC(=O)[C@H]1CN(CC)CC=C1c1ccccc1 95539816 RYSPLPSTYIIBHP-FQEVSTJZSA-N 329.484 4.535 30 1 EJEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2)c(C)c1 103259629 LBAWPQWXFPADFF-UHFFFAOYSA-N 345.402 4.708 30 1 EJEF C/C(=N/O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 118930270 ACDJOQACBODKNC-KZFIFLKQSA-N 327.468 4.905 30 1 EJEF O=C(O)C#Cc1ccc(OCc2cccc(-c3ccc(F)cc3)c2)cc1 1857773287 HBPFZAUESZSEJC-UHFFFAOYSA-N 346.357 4.508 30 1 EJEF C=C(C(=O)O)[C@@H]1CC=C(C)CCC=C(C)C[C@@H]1OC(=O)C(C)=CC 2356470163 PZZAABXPYNOUPT-ROUUACIJSA-N 332.440 4.588 30 1 EJEF CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254014633 YGMDGLJSAVHRSV-BIMYGMCESA-N 344.495 4.696 30 3 EJEF C[C@H]1CCC/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1 64564997 ZGGJKXURIHNGMO-AFSRSGBESA-N 330.413 4.696 30 1 EJEF Nc1ccc(C(=O)/C=C/c2cccc(Oc3ccccc3)c2)c(O)c1 96914966 FELCGMBDXXOGLG-FMIVXFBMSA-N 331.371 4.663 30 1 EJEF C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C/C=N/O 299808862 ANMNVBUOFSRPMF-DINGFWBGSA-N 331.500 4.776 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(N)cc(Cl)c(F)c1Cl 587915535 TURGPZKOUFWXCT-UHFFFAOYSA-N 344.600 4.777 30 1 EJEF CC(C)(C)c1ccc(C/N=C(\S)NCc2cccc(F)c2)cc1 13587936 HCXBCFZINSBICJ-UHFFFAOYSA-N 330.472 4.699 30 1 EJEF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12 34187463 GTRRAFRWVKQVAX-QBVVYRNWSA-N 334.500 4.944 30 1 EJEF C=CCCC[C@@H]1c2[nH]c3cc(Br)ccc3c2CCN1C 43068020 QQAIIPVEGFNESO-MRXNPFEDSA-N 333.273 4.816 30 1 EJEF N#Cc1ccc2c(C(=O)c3ccc(F)c(C(F)(F)F)c3)coc2c1 587277705 CZJXVUSFELBWJD-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF C=CCCCCCCOC[C@@H]1CCCN1[S@](=O)c1ccc(C)cc1 1857754285 RQRNVYCVFIEKAA-YADARESESA-N 349.540 4.635 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@@H](OC(C)=O)C(CO)=CCCC(C)=CC[C@@H]12 2356463073 NYEBMQJPLBYHSD-FNAHDJPLSA-N 346.511 4.966 30 1 EJEF CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N 1540694 GUPDLPSKUKYUFJ-UHFFFAOYSA-N 343.810 4.804 30 1 EJEF CCCCCCCCC/C=C\CCCCCCCNS(N)(=O)=O 38151178 FANYOWIWXMBWNW-KHPPLWFESA-N 346.581 4.817 30 1 EJEF N#Cc1c2c3ccc(Sc4ccccc4)c4cccc(c-2nc1=O)c43 66077640 JSWCCVHZHCLNBP-UHFFFAOYSA-N 338.391 4.751 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)ncn2C(C)(C)C 587907490 OGJHYKOMBAHINP-UHFFFAOYSA-N 338.838 4.853 30 1 EJEF O[C@@H](CCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 49070568 JTXDZUWPNVVKQF-NSHDSACASA-N 332.259 4.593 30 1 EJEF in-vivo C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@@]23C)C1 83923196 FROVHXPMLQWDOU-HHBNWUIDSA-N 345.527 4.622 30 1 EJEF in-vitro C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](OCC(N)=O)CC[C@@]23C)C1 83923199 FROVHXPMLQWDOU-SWJHQYIHSA-N 345.527 4.622 30 1 EJEF in-vitro C=C/C(C)=C/C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)COC(C)=O 238761564 LLXZEWYAZZZDDC-OLSYMJIUSA-N 346.511 4.822 30 1 EJEF N#Cc1cccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc12 587064467 KMUODYIZKHJBHW-UHFFFAOYSA-N 349.777 4.927 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(CO)c(Cl)c1 587904019 ZSQLBIGQUBAJQD-UHFFFAOYSA-N 341.621 4.548 30 1 EJEF C=C1C[C@](COc2cccc3ccccc23)(c2ccccc2)OC1=O 26666707 ZDCRLUOVXZTUDF-QFIPXVFZSA-N 330.383 4.617 30 1 EJEF CC1(C)Oc2ccc(C#N)cc2C(/C(S)=N/c2ccccc2)=C1O 100839161 RXXVQVAFLKVHIV-UHFFFAOYSA-N 336.416 4.658 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CC(=O)O)C(=O)O 140230767 VTLLVHKCLALDAF-QHYHZEAJSA-N 334.456 4.661 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 253648119 WGIMTKVWTJMLDA-DESFCDIQSA-N 329.484 4.985 30 1 EJEF N#Cc1ccc(-c2[nH]c3cc(F)ccc3c2C(=O)C(F)(F)F)cc1 587633343 ATWFRPMKHHRRBI-UHFFFAOYSA-N 332.256 4.591 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(C[C@@H](O)C[C@@]3(C)C(=O)O)[C@@]2(C)CC1 2356361208 WYUULJLHEUELLA-GLNRLIEQSA-N 332.484 4.567 30 1 EJEF COc1nc2c(c(-c3ccccc3)c1C#N)CCSc1ccccc1-2 28648069 NLOSETSIKMMQFG-UHFFFAOYSA-N 344.439 4.944 30 1 EJEF O=C(CCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 49785242 NMUIQUHZCADKGT-UHFFFAOYSA-N 330.243 4.801 30 1 EJEF CCCCOc1ncc(C#Cc2cc(Cl)ccc2OC)cc1C 587909608 WFXDCJSPHJSITK-UHFFFAOYSA-N 329.827 4.631 30 1 EJEF Cc1cc(C)cc([C@]2(CC#N)c3c(F)cccc3C[C@H]3CCCN32)c1 963098783 HFAFJHAWOHIJBP-DENIHFKCSA-N 334.438 4.620 30 1 EJEF C=C1C[C@@]2(CC[C@@H]3C(C)=CCC[C@]3(C)C(=O)OC)C[C@H]1CCC2=O 2356483532 NUOVUYJGGZJZBZ-JYWFKMLOSA-N 330.468 4.618 30 1 EJEF CCCCCCCCC#CCOCc1ccc(CCC(=O)O)cc1 36350360 URWDKAZJBGFGQK-UHFFFAOYSA-N 330.468 4.974 30 1 EJEF C=C1C[C@H](CC)[C@@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169305956 CHAXMGNWVCGIMO-AIZKBTNYSA-N 337.507 4.663 30 1 EJEF CS/C=C/C(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 257432817 HDHDUJDLKYTRAS-CHRDHKQXSA-N 336.497 4.527 30 1 EJEF endogenous,in-man Oc1ccccc1N=N/C(=N\Nc1ccccc1O)c1ccccc1 299846754 RJSASOUOZVXORJ-QUHCWSQZSA-N 332.363 4.655 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=CC=CC(C)(C)O)C(=O)OC)C[C@@H]1C(=C)C 2356504381 PBIJNALJZZMONL-YRISNDGFSA-N 332.484 4.598 30 1 EJEF CC1=C2CCC[C@@H]2C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 5757560 QVWPXKRLJDQADF-SLDGYZHNSA-N 344.371 4.571 30 1 EJEF CC(C)(C)c1ccc(/C(N)=N/C(S)=N/c2ccccc2Cl)cc1 84725792 AZQKWFRIFWFHQS-UHFFFAOYSA-N 345.899 4.960 30 1 EJEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 103520519 MIUUEIGKYLPJIM-DOMQTXCISA-N 345.826 4.711 30 1 EJEF Cc1ccc2c(ccc3nc(CSc4ccccc4C#N)[nH]c32)n1 586964977 PJIOKUPRNQCKDU-UHFFFAOYSA-N 330.416 4.584 30 1 EJEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccccc1 14819175 GAIPTWIUKUYUNA-ZRDIBKRKSA-N 338.403 4.511 30 1 EJEF C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CO 84711519 WQIMVXZKIZUURX-DKMSAJSCSA-N 330.512 4.785 30 1 EJEF N#Cc1ccc(-c2cnc3cnc(-c4ccc(Cl)cc4)cn23)cc1 653748732 PXARBXLJLKBOBB-UHFFFAOYSA-N 330.778 4.588 30 1 EJEF CCCCCCCCCCCCCC[C@@H]1OC[C@@H](NC(C)=N)[C@@H]1O 1772639661 WVCVQKHOYVCSCR-AABGKKOBSA-N 340.552 4.793 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@]1(C)C=Cc2cc(O)ccc2O1 3644216 DADPEJANNMTFEG-NQIIRXRSSA-N 326.436 4.898 30 1 EJEF biogenic O=C1CC[C@@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1c1ccco1 34633764 JXQAALOVLGEHOV-QHCPKHFHSA-N 342.394 4.753 30 1 EJEF CC(C)CCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 1772646693 GZGMXGLEPAYSNO-UHFFFAOYSA-N 328.419 4.970 30 1 EJEF O=C(O)c1ccc(C(F)(F)F)cc1/N=C\c1c[nH]c2ccccc12 1857769755 BQJTUWUKRZPXFD-AFPJDJCSSA-N 332.281 4.636 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1CCC(C)=CC(=O)O 2356401861 QYCOHMYDSOZCQD-CPLUKWAASA-N 334.456 4.661 30 1 EJEF CC(C)(C)/N=C(\S)NCCOc1ccc(Oc2ccccc2)cc1 27324261 PEMAKWBSJYVDFK-UHFFFAOYSA-N 344.480 4.532 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@@H](O)c2ccccc2)c1 587904242 GCTLWJUCIMUKON-QFIPXVFZSA-N 348.829 4.830 30 1 EJEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@H](O)[C@@H]5C(C)(C)CCC[C@]453)(C2)[C@H]1C 2356437384 QQVXUHFOESUWNL-UKZQMHIVSA-N 330.512 4.919 30 1 EJEF COC1=C/C(=C2/CC(c3cccs3)=Nc3ccccc3N2)C(=O)C=C1 100519217 RYXHNRZBUOBFCC-SAPNQHFASA-N 348.427 4.608 30 3 EJEF CCCCCC/C(C)=N/N=c1/[nH]c(-c2ccc(OC)cc2)cs1 96928892 SRGGNCRPUHUFDI-XSFVSMFZSA-N 331.485 4.999 30 1 EJEF C=C1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 136901528 ZPIMNSSFJAWUGM-GRKUEHCHSA-N 334.500 4.656 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([S@@](=O)CC(C)C)cc1 587919636 RMQUVYPGCKPDDT-QHCPKHFHSA-N 346.879 4.512 30 1 EJEF C=C[C@](C)(O)CC[C@@]1(C)[C@@H]2CCC=C(C(=O)OC)[C@@]2(C)CC[C@H]1C 2356443832 AKFSYMQHQPROTH-CRSFFPMXSA-N 334.500 4.656 30 1 EJEF CCCCCC/C=C\CCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 144541485 XFKUKRSLWIGTIC-NJEVMOMISA-N 339.520 4.920 30 1 EJEF COc1ccc(CSC2=C(O)C[C@H](c3ccccc3)CC2=O)cc1 299827421 JARCILOJWCANAG-INIZCTEOSA-N 340.444 4.845 30 1 EJEF C=CCC[C@@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587813021 MOBDKWKJCIWJAM-BDJLRTHQSA-N 326.253 4.694 30 1 EJEF C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1 653717548 QSGRTRLHBQSTGZ-LXIBVNSESA-N 346.511 4.654 30 1 EJEF C=C(C)/C=C/c1c(OC)cc(O)c2c1O[C@H](c1ccccc1)CC2=O 14721502 HIVLZZCXKATCJB-BBVFFXRHSA-N 336.387 4.697 30 1 EJEF CC[C@@H](Oc1ccccc1F)c1nc2cc(C#N)cc(Cl)c2[nH]1 587154251 AQCOTGBUXNFBNW-CQSZACIVSA-N 329.762 4.757 30 1 EJEF CC(=O)c1c(C)[nH]c(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)c1C 587632809 RBZINMFORJUDJL-UHFFFAOYSA-N 329.762 4.647 30 1 EJEF C=CC[C@H](C)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810919 DSZXUVOJNNOHIJ-LYOVBCGYSA-N 326.253 4.550 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CC2)cc1Cl 587899417 AOLPTVNPZBXGHT-UHFFFAOYSA-N 342.225 4.957 30 1 EJEF N#Cc1ccc([C@H]2CCC[C@]3(C2)NCCc2cccc(Cl)c23)cc1 963390438 JMOGCHQKWISQTF-GHTZIAJQSA-N 336.866 4.910 30 1 EJEF CCCCCCOC(=O)CCCC1=C(C)C(=O)c2ccccc2C1=O 1857604875 DZEGBMQVZUUSQF-UHFFFAOYSA-N 342.435 4.676 30 1 EJEF N#C[C@H](/N=N/c1cc(Cl)cc(Cl)c1)c1nnc2n1CCCCC2 169693915 XIADXQCZHCDMQG-XEXOPBTESA-N 349.225 4.660 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1 587898529 MKFAGGDZGJXUMZ-UHFFFAOYSA-N 335.628 4.705 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccccc2F)CCC1=O 34633817 VGJLNMNAFJXDMH-JOCHJYFZSA-N 346.405 4.624 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CC=CCCCCC 2356800591 QDJXZNRLKRPDPD-ZUHHCLADSA-N 334.500 4.952 30 1 EJEF CN(C)c1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1 4455788 AYUSQZMNWPTPGI-JJIBRWJFSA-N 343.474 4.789 30 1 EJEF Cc1ccc(SCC(=O)[C@@H](C#N)c2nc3ccccc3s2)cc1 4645767 NXGJVLBHMXPRBZ-CQSZACIVSA-N 338.457 4.573 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC(=O)c1ccoc1 15167964 UWQHIMAXZZEVJA-ZSXHRAQDSA-N 330.424 4.716 30 1 EJEF CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C[C@@H]1O[C@H]1CO)O2 96914575 MDYZXVPXJVXOMY-XHQZWYKSSA-N 348.527 4.627 30 1 EJEF COc1ccc2c(c1)OC1=C(C(=O)CCC1)[C@@H]2c1c[nH]c2ccccc12 299829823 IBBOZQUKAZLLQR-NRFANRHFSA-N 345.398 4.708 30 1 EJEF Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)cc1Cl 1857646604 UCEQKOMSLFVNRS-UFWORHAWSA-N 349.246 4.958 30 1 EJEF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@@]21C 2356456772 PUBUQGJOCRORHJ-JMOIYGKLSA-N 330.424 4.777 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@@]2(Cc2ccccc2F)CCC1=O 34633818 VGJLNMNAFJXDMH-QFIPXVFZSA-N 346.405 4.624 30 1 EJEF Cc1cc(=NN=Cc2ccc(F)cc2)c2ccc(C(F)(F)F)cc2[nH]1 299810673 UMBKSFIZISBPEF-UHFFFAOYSA-N 347.315 4.569 30 1 EJEF C=CCOc1ccc(Cl)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587379849 XZCRGFFVKUONSK-SFHVURJKSA-N 343.810 4.502 30 1 EJEF CCCCC#Cc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587446041 RZIZKAJQALBLQE-AUSIDOKSSA-N 346.426 4.726 30 1 EJEF CC#CCCCCCCCc1nc2ccc(C(=O)OCC)cc2[nH]1 587956967 OBSDJQONNPBFPJ-UHFFFAOYSA-N 326.440 4.646 30 1 EJEF C=C(C)C=CC=C(C)[C@@H]1CC[C@@]2(C)[C@@H](OC(C)=O)[C@@H]3O[C@@]3(C)CC[C@H]12 2356387727 FQDZHSSQQKDINP-GCOBIYGJSA-N 344.495 4.981 30 1 EJEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC 2356517964 ZVAFNAGXPSZGMM-GDVKCFTOSA-N 332.484 4.864 30 1 EJEF C=CCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O 27559657 VAFAGZWDOTXSIX-IMJJTQAJSA-N 344.476 4.614 30 1 EJEF CCCCCCCC[n+]1c(-c2ccc(OC)cc2)cn2cccnc21 66100815 NGMHCERMRBMONV-UHFFFAOYSA-N 338.475 4.658 30 1 EJEF N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1 95558441 DIVGJQZFKFSARP-BOPFTXTBSA-N 338.794 4.515 30 1 EJEF N#Cc1cc2nc(/C=C/c3cccc(Cl)c3Cl)[nH]c2cc1C#N 587055191 UMKATUZUPSIPML-SNAWJCMRSA-N 339.185 4.783 30 1 EJEF C=CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587479265 MLCINUGHMSRDAF-FQEVSTJZSA-N 338.403 4.616 30 1 EJEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356517963 ZVAFNAGXPSZGMM-CEDBRAGKSA-N 332.484 4.864 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC1=COC(=O)C1 2356611943 OTSNCWBYOUEZAN-IDPBPBMLSA-N 346.467 4.549 30 1 EJEF C=C1C=CO[C@@H]1OC(=O)/C=C(\C)CC/C=C(\C)Cc1cc(C)co1 14587197 OADOLQVJFHCCSN-MJHRIEAFSA-N 328.408 4.773 30 1 EJEF O/N=C(\C=C\c1ccc(Cl)cc1)c1ccc(Br)cc1 84596682 UDLUICFHYVSCQR-DFMGRHGTSA-N 336.616 4.994 30 1 EJEF Cc1cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1 587509617 ZWVBMZOGKNZDGE-OAQYLSRUSA-N 335.403 4.550 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCCCC2)c1 587904562 PZZQVORPKIMZJL-UHFFFAOYSA-N 339.866 4.734 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2ccnc(Cl)c2c1 587909335 SUUCIIMJBLCXCU-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C(=O)O)sc2c1 587921373 XCMKWYPSPIKQGW-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF C/N=C1\Nc2ccccc2C(c2ccccc2)=N[C@@H]1c1cccs1 40380698 GQHZMYBJBYMECB-LJQANCHMSA-N 331.444 4.781 30 1 EJEF CCCCCCCCCCCCCC[C@@H](O)CN1CCOCC1 73199083 WJISBOHXNWYBAK-HXUWFJFHSA-N 327.553 4.771 30 1 EJEF N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cccc([N+](=O)[O-])c12 587645735 CEOVLHKLBPYJAA-UHFFFAOYSA-N 349.243 4.773 30 1 EJEF CC(C)(CCCOc1ccc(/C=C/c2ccc(C#N)cc2)cc1)C(=O)O 653770010 UAODEUQNCPXHOP-SNAWJCMRSA-N 349.430 4.998 30 1 EJEF O=C1C/C(=N\Nc2nc(C3CCCCC3)cs2)c2ccccc21 1772628496 AQSSYBAEYQRCIX-HMMYKYKNSA-N 325.437 4.593 30 1 EJEF Cc1ccccc1-c1cccc(COc2ccc(C#CC(=O)O)cc2)c1 1857652139 RTCCLQXILALRDE-UHFFFAOYSA-N 342.394 4.677 30 1 EJEF CC(=O)Oc1c(C(=O)C=Cc2ccccc2)ccc2c1C=CC(C)(C)O2 2356415119 APSKDBQADFNFHX-UHFFFAOYSA-N 348.398 4.692 30 1 EJEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33821007 XSPGWPUIEDLXKV-MAGGAUTPSA-N 346.555 4.799 30 1 EJEF C=C1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1 101106074 NDRKRHOOZQTUCO-DHIUTWEWSA-N 333.475 4.687 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 103543891 PLPZASPMFUDSQC-FDCFBWIESA-N 345.826 4.711 30 1 EJEF CCC/C(=C\B1OC(C)(C)C(C)(C)O1)[C@@](O)(c1ccccc1)C1CC1 198937552 KMCNDMKHAVRERV-BKBDBRRMSA-N 342.288 4.642 30 1 EJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)OC)O2 2356665312 BQKUQSCJPKVGNA-DBOLQNLKSA-N 332.484 4.816 30 1 EJEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356666007 IERFJNYLIMUXLR-VDNQQKDCSA-N 334.500 4.656 30 1 EJEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@H](C=O)C[C@]31[C@]2(C)C1CCCCC1 2356770509 XNIXJJPAGHZPBC-AIBCZLBCSA-N 330.468 4.609 30 1 EJEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](C[C@H](C)[C@@]4(OC)CC[C@@]3(C)O4)[C@@H]12 2356806451 VTJAUFLCYFETOM-LNILZBNJSA-N 334.500 4.560 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)CC4=NO 254003165 SIEBAZVBQXPWFH-MTVNYMPZSA-N 347.499 4.793 30 3 EJEF CCCCCCCCCCCCCC[C@@H](O)CN1CCN(C)CC1 73197005 POBGRRWXIIWWQF-OAQYLSRUSA-N 340.596 4.686 30 1 EJEF C=CCn1c(C)nc2ccc(Nc3nc(Cl)nc4ccccc34)cc21 96909940 UHJKZAQSOIFFFU-UHFFFAOYSA-N 349.825 4.871 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(OC)=CC1=O 136816542 PTXHPAFBUHGERX-NRVXSKMLSA-N 342.479 4.784 30 1 EJEF C=CCc1cccc2nc(-c3ccnc(Cl)c3Br)[nH]c12 586979365 LJPYXYPMRCWUDY-UHFFFAOYSA-N 348.631 4.769 30 1 EJEF COc1ccc(Cl)cc1C#Cc1nccc2cccc(Cl)c12 587913260 LWERJKAPARDPNV-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1Cl 587914948 FZIFQJHTPOEDCD-UHFFFAOYSA-N 325.166 4.550 30 1 EJEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3ccc(C#N)cc32)N1 962946887 MDFGEKZYVKKJQV-GAJHUEQPSA-N 341.458 4.544 30 1 EJEF NCCC1=C[C@H]([C@@H](C=O)CCCCCCCC=CCCC(=O)O)CC1 2356313810 CAIIBJMEDGPRMG-WOJBJXKFSA-N 349.515 4.638 30 1 EJEF N#Cc1sc(NC(=O)Nc2ccc(Cl)c(Cl)c2)nc1Cl 13588543 CPSNZUQTHDYEMW-UHFFFAOYSA-N 347.614 4.619 30 1 EJEF CC1=C/C(=C/C=C2\C=CN(C)c3ccccc32)C(=O)c2ncccc21 38168630 LUNLWEDILJFNBX-IPPJXQLGSA-N 326.399 4.655 30 1 EJEF O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1 40914887 DIGHAUXQEZIXHJ-MDZDMXLPSA-N 326.193 4.827 30 1 EJEF O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OC[C@H]1CO1 84605286 YSTXMJDWJDLVHP-OAQYLSRUSA-N 338.447 4.789 30 1 EJEF CN(C)c1ccc([C@H]2O[C@@H]2C(=O)c2ccc(-c3ccccc3)cc2)cc1 103168482 BXYOSJJYZBZLGY-DHIUTWEWSA-N 343.426 4.742 30 1 EJEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(C)o1 103538550 WFPDQZXMUBFZKJ-VZCCSQPZSA-N 349.390 4.605 30 1 EJEF C=C1CCC[C@](C)(C(=O)OC)[C@@H]1CC/C(C)=C/CCC1=CC(=O)OC1 36375450 TYUKEOHZHXUKND-ARIZABOZSA-N 346.467 4.512 30 1 EJEF CCCCCNC(=S)/N=C(\Nc1ccccc1)c1ccccc1 84615915 RKNAMDQZPMYLQH-UHFFFAOYSA-N 325.481 4.610 30 1 EJEF CN1[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 103228784 IECFFSCULPEXHT-FJPGZJACSA-N 330.475 4.759 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@@H](C[C@@H](O)c2ccoc2)[C@@]1(C)CCC(=O)O 238787016 XDQQBHHMLJBEPY-XFKSJGNHSA-N 332.440 4.733 30 1 EJEF CCOC(=O)c1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OC 587899934 HNGQFKBHHFTNHU-UHFFFAOYSA-N 349.213 4.579 30 1 EJEF C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@]2(O)[C@H](OC(C)=O)C[C@H]1C3 2356341360 MLIIAAXHUGQHCG-IZGONQOGSA-N 346.511 4.632 30 1 EJEF C=C(C)[C@@H]1CC=C(c2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 28521496 NCZQJWQUSUMKAZ-GFCCVEGCSA-N 326.465 4.623 30 1 EJEF N#Cc1ccc2c([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)c[nH]c2c1 587524017 JGHXRKPRATVDTF-NRFANRHFSA-N 342.398 4.625 30 1 EJEF CCc1ccc(-c2ncncc2C#Cc2cc(Cl)ccc2OC)cc1 587903126 KVMRTDFUSHJERZ-UHFFFAOYSA-N 348.833 4.768 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC(F)(F)F 587913221 ZAQZYJPBXIGDKK-UHFFFAOYSA-N 340.728 4.690 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1OC(F)(F)F 587914586 JZADEGXVWWDYPW-UHFFFAOYSA-N 326.701 4.647 30 1 EJEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@H](C=O)C[C@]31[C@@]2(C)C1CCCCC1 2356770512 XNIXJJPAGHZPBC-JDGBHFNBSA-N 330.468 4.609 30 1 EJEF O=C(/C=C(\O)c1ccc2occc2c1O)c1ccc(C(F)(F)F)cc1 101020701 OZOXDVXATMVYCL-DHDCSXOGSA-N 348.276 4.939 30 1 EJEF CC1=C(O)[C@](C)(Cc2ccc(Oc3ccccc3)cc2)SC1=O 101126102 NIBFVINYNYYSDB-IBGZPJMESA-N 326.417 4.886 30 1 EJEF O=C1C=CC=C/C1=C1\N=C(Nc2ccccc2Cl)c2ccccc2N1 103551867 XRYKEDVLEAYCKO-XSFVSMFZSA-N 347.805 4.531 30 1 EJEF in-vitro C=C1CC[C@H]2[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)C1 143653548 BTALPKCJJIAODE-WWNPGLIZSA-N 337.507 4.720 30 1 EJEF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587931913 UOOKQDTVMCCFJU-DJJJIMSYSA-N 337.810 4.542 30 1 EJEF O=C(/C=C/c1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 1857542773 NFUCXFSUTGMLBM-BQYQJAHWSA-N 345.185 4.538 30 1 EJEF C=C[C@]1(C)CC[C@@H](C(=CC=CC(C)(C)O)C(=O)OC)C[C@H]1C(=C)C 2356504380 PBIJNALJZZMONL-PLMTUMEDSA-N 332.484 4.598 30 1 EJEF CCCCCc1cc(O)c2c(c1)SC(C)(C)C/C2=N\C[C@@H](C)O 13890235 FANFUNQGTBJCLK-KCMXIOEKSA-N 335.513 4.569 30 1 EJEF O=C(O)CCCC#CC#C/C=C/CCCC/C=C/C=C/Br 169622018 JLONCFUADLRPHE-BKSUHFPWSA-N 349.268 4.830 30 1 EJEF C=CCc1cccc2nc(-c3ccnc(Br)c3Cl)[nH]c12 587005604 MNUOPWTVTCRGHT-UHFFFAOYSA-N 348.631 4.769 30 1 EJEF Cc1cc(C)cc(N2C(=O)c3ccccc3[C@H]2/C(O)=N/C2CCCC2)c1 218487 CMLDVTBHZZUETD-FQEVSTJZSA-N 348.446 4.904 30 1 EJEF C=C[C@@]1(C)CC[C@H]2[C@@]3(C)CCC[C@@](C)(C(=O)OC)[C@H]3C[C@@H]3O[C@@]32C1 6002813 FRNRNPACHMDZSP-ITBGXEAISA-N 332.484 4.506 30 1 EJEF Cc1c/c(=N\N=C/c2ccc(F)cc2)c2ccc(C(F)(F)F)cc2[nH]1 84854143 UMBKSFIZISBPEF-RMORIDSASA-N 347.315 4.569 30 1 EJEF CC(C)[C@H]1C[C@@H]2[C@@H]3CCC(=O)[C@]3(C)CC[C@H]2[C@]2(C)CCC(=O)C=C12 253669682 HCJQBDUSGVRKSO-KVBTWZCSSA-N 328.496 4.970 30 1 EJEF N#Cc1ccc2c(c1)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587508377 VKSQFRZKWDZOBU-HSZRJFAPSA-N 343.426 4.634 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2nccc(O)c2c1 587908661 FVBJRQUNGYYSHQ-UHFFFAOYSA-N 344.197 4.656 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1C 587914368 CBDTVAUKFRCAMH-UHFFFAOYSA-N 340.728 4.955 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCC 2356471480 XWQGXSOXZHQUNY-NXMWLWCLSA-N 334.500 4.952 30 1 EJEF CC1(C)CN(/C(S)=N/Cc2ccccc2)c2ccccc2S1 13525508 RSHOVIAGCXILES-UHFFFAOYSA-N 328.506 4.863 30 1 EJEF C=C/C=N/c1c(Cl)c(O)n(-c2cccc(Cl)c2Cl)c1O 169691838 JOTBPOJDRZRGQG-UBKPWBPPSA-N 331.586 4.737 30 1 EJEF C=C1[C@H]2CC[C@@]3(C2)[C@@H]2CC(C)(C)OCCN2C[C@@H]3[C@H]1CC=C(C)C 238775251 SZGQNXGUSQDIFW-OTVISBKVSA-N 329.528 4.815 30 1 EJEF C=CCc1cccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c12 587077013 QTFFNGVKTORBSZ-QGZVFWFLSA-N 337.810 4.562 30 1 EJEF N#Cc1c(-c2cc(Cl)cc(Cl)c2)[nH]c2cccc([N+](=O)[O-])c12 587644778 NKZKJOUDZWLQSV-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Cl)cc(N)c2c1 587908914 LXOFKGPXDNVUHH-UHFFFAOYSA-N 343.213 4.532 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)cc1 587967055 KLMYZBODEMIDPG-SREVYHEPSA-N 348.299 4.925 30 1 EJEF C=C1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)OC 2356517965 ZVAFNAGXPSZGMM-NSGGIEJNSA-N 332.484 4.864 30 1 EJEF COc1cccc2c(N/N=C/c3cccc4ccccc34)ccnc12 43080356 ILEGUEIPXWKHDI-OEAKJJBVSA-N 327.387 4.843 30 1 EJEF C#CCSc1nc(Cl)c(C#N)c(-c2ccc(CC(C)C)cc2)n1 299861588 LPHKSFHRUBBDEL-UHFFFAOYSA-N 341.867 4.592 30 1 EJEF CCCCCOc1ncccc1C#Cc1cc(Cl)ccc1OC 587903418 QEUNFRKALVXULV-UHFFFAOYSA-N 329.827 4.712 30 1 EJEF C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O 3833831 HXJXFIBSBUSEJX-DGCLKSJQSA-N 325.246 4.698 30 1 EJEF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=N\N/C(S)=N/c1cccnc1 82068051 AGCQRHMSUBODLQ-XBAPIKFOSA-N 342.512 4.903 30 1 EJEF C=CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587479266 MLCINUGHMSRDAF-HXUWFJFHSA-N 338.403 4.616 30 1 EJEF CC(=O)c1cc(OCc2ccc(C)c(C)c2)ccc1OCCCC#N 28222503 YJONCENRYXWJQV-UHFFFAOYSA-N 337.419 4.768 30 1 EJEF Cc1cc2c(O)c3c(c(O)c2o1)[C@@]1(C)CCCC(C)(C)C1=C(O)C3=O 64549823 WYFPXHKGBRCNFN-HXUWFJFHSA-N 342.391 4.629 30 1 EJEF COc1cc(/C=N/c2cc(C(C)(C)C)c(O)cc2C)cc(OC)c1 95594035 KUTICNRLZALNBK-CIAFOILYSA-N 327.424 4.766 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c2ncccc2c1F 587917416 IQYPKIXGGWCNAS-UHFFFAOYSA-N 329.733 4.575 30 1 EJEF CCOc1cccc2cc(C(=O)/C=C/c3ccc(N(C)C)cc3)oc12 1857635491 JTTSGBCFJANDNI-JLHYYAGUSA-N 335.403 4.794 30 1 EJEF CCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C)C(C)C 72185874 SJPHDQZQEJZFQC-QOCHGBHMSA-N 341.455 4.665 30 1 EJEF O=C(O)CCN(O)C(=O)CCCCCCCCC1CCCCCC1 96284018 VVZLHQFURHPPLX-UHFFFAOYSA-N 341.492 4.770 30 1 EJEF CCCc1nn(-c2ccc(F)cc2)c(O)c1C=Nc1cccc(F)c1 299872374 CQEFEMQWUVZYPH-UHFFFAOYSA-N 341.361 4.559 30 1 EJEF aggregator COc1ccc(Cl)cc1C#Cc1cc(C)nc2ccc(F)cc12 587917595 MNRRGBCULKOFBT-UHFFFAOYSA-N 325.770 4.744 30 1 EJEF CCCCC[C@@H](O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 2356566277 YBHMPNRDOVPQIN-QGZVFWFLSA-N 336.472 4.569 30 1 EJEF CCCCCCCCCCCCCC=C1C(=O)O[C@@](C)(OC)[C@@H]1O 2356598701 YLCXJNOKPGBEPM-UYAOXDASSA-N 340.504 4.894 30 1 EJEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356690365 USXVMPAWZOOYDE-DLEQHHMNSA-N 344.882 4.842 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC[C@]3(C)O[C@@H]3[C@@H]21 5821089 VSQGBNUBIDZRPJ-IBRSFNOQSA-N 330.468 4.947 30 1 EJEF world COc1ccccc1Nc1ccccc1-c1nc2cccc(C#N)c2[nH]1 587240348 INGATLKUIYRDJY-UHFFFAOYSA-N 340.386 4.854 30 1 EJEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CCC3=C(C(C)C)CC[C@]3(C)C[C@]12O 2356408645 LLFBLLHBYWGBOX-LRSLUSHPSA-N 346.511 4.942 30 1 EJEF O=C1/C(=C/c2cccc3ccccc23)CCc2ccc([N+](=O)[O-])cc21 1640552 GXKBZJFUAYNHNQ-SFQUDFHCSA-N 329.355 4.961 30 1 EJEF COc1cc([C@@]2(C)CCCC(C)(C)[C@@H]2C=O)c(C=O)cc1C(C)C 14508478 SSXHPHMXIMAVBZ-PZJWPPBQSA-N 330.468 4.914 30 1 EJEF biogenic C=CC(C)(C)c1cc2c(cc1O)OCC(c1ccc(O)cc1OC)=C2 15121039 VJEUNRYOMSNQQE-UHFFFAOYSA-N 338.403 4.503 30 1 EJEF biogenic,in-vitro CN(C)c1ccc([C@@H](C/C(=N\O)c2cccnc2)c2ccccc2)cc1 96273750 POZUVHUJTIGUEC-WZFMIUBLSA-N 345.446 4.548 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=C/C=N\O 253660888 TVTQJLDGUNMYTM-BKKRVCJYSA-N 329.484 4.697 30 1 EJEF C=C[C@@]1(C)CCC2=C(CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@@]23C)C1=O 5812281 HLGUIVUGCQPCHH-SEVLPDGMSA-N 330.468 4.618 30 1 EJEF CCCCC/C(=N/C(=S)NCc1cccnc1)Nc1ccccc1 84635249 NZHLJYCDHDXABL-UHFFFAOYSA-N 340.496 4.547 30 1 EJEF Cc1cc(Cl)cc2c(CCC=O)c(Cc3ccc(F)cc3)[nH]c12 587624311 GNQQAQUWBHDEPM-UHFFFAOYSA-N 329.802 4.991 30 1 EJEF CCCCN(C/C=C/C#CC(C)(C)C)c1cccc2c1CCC(=O)N2 29236799 JAFCGPYJCLICIG-VQHVLOKHSA-N 338.495 4.784 30 1 EJEF C=C[C@]1(C)C=C2[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC(=O)[C@]3(C)[C@H]2CC1 38244054 GBPVGIIDWSHOQN-FHHGAAIESA-N 344.495 4.862 30 1 EJEF biogenic,in-vitro CC(=O)OC[C@H]1C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100780617 AXCCTUATUTWPBD-FAGWYDQESA-N 346.511 4.778 30 1 EJEF endogenous,in-man C=C[C@]1(C)CC[C@@]2(C)[C@H](CC(=O)OC)[C@](C)(C(=C)C(=O)O)CC[C@@H]2C1 2356801879 RSQAHRLFFHBGQJ-RYFZRTLDSA-N 348.483 4.605 30 1 EJEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@@H](CN3CCCC3)C2=O)cc1 1626152 OPQUPGADHQYHSJ-JEBIINMKSA-N 339.523 4.990 30 1 EJEF Cc1cc(Br)ccc1C(=O)c1coc2cc(C#N)ccc12 587277884 AFPHWVGCYHIPKH-UHFFFAOYSA-N 340.176 4.606 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccccc2)cc1 587905132 MHXMPUBNMYSPMC-UHFFFAOYSA-N 346.813 4.979 30 1 EJEF C=C(CC=CC=CCl)C[C@@H](OC(=O)[C@@H]1CCCN1C)C(C)(C)C 2356500715 ACHIHHQMGVRBRM-DLBZAZTESA-N 339.907 4.684 30 1 EJEF C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)O[C@H]2OC)C[C@@H]1C(=C)C 2356822278 FTSNKYLXYONSEF-PPVISPMTSA-N 334.500 4.630 30 1 EJEF COC1=Cc2cccc3ccc(-c4ccc(OC)c(OC)c4)c(c23)C1=O 14504334 HCRUKGWNADTRCE-UHFFFAOYSA-N 346.382 4.708 30 1 EJEF endogenous,in-man COc1ccc(C(=O)/C=C/c2ccc(Oc3ccccc3)nc2)cc1 29040278 NLVDZVLAIBFBGL-NTUHNPAUSA-N 331.371 4.779 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 253648123 WGIMTKVWTJMLDA-OWYBOTGZSA-N 329.484 4.985 30 1 EJEF CS/C=C/C(=O)O[C@@H]1C[C@H](C)[C@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1 257432819 HDHDUJDLKYTRAS-IKPIXVSQSA-N 336.497 4.527 30 1 EJEF endogenous,in-man C[C@@H]1C[C@]2(CS1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1 963192012 PVSOBFOSLNOHOD-CZAAIQMYSA-N 334.488 4.530 30 1 EJEF N#Cc1cc(F)ccc1-c1nc2c(OCc3ccccc3)cccc2[nH]1 587158895 SBIZGKOUKUKKFF-UHFFFAOYSA-N 343.361 4.820 30 1 EJEF C=CC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351356 GGRQISALWHLSSE-PZJWPPBQSA-N 338.378 4.615 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c([N+](=O)[O-])cccc2c1 587907215 HDBXDYPGHXLVJY-UHFFFAOYSA-N 337.762 4.810 30 1 EJEF CCCc1cc(-c2cccc(C(F)(F)F)c2Cl)nc(C#N)n1 49017000 UGHCHTVKJJSBOZ-UHFFFAOYSA-N 325.721 4.640 30 1 EJEF C=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1CC=C 587399747 LUPAZQSHDMIAPY-OAQYLSRUSA-N 349.430 4.577 30 1 EJEF O/N=C(/c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCCCC1 101802248 QOAVDXZUISOZAH-UZYVYHOESA-N 345.830 4.539 30 1 EJEF COc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1C 586901036 HVOZKJDEIHWENO-UHFFFAOYSA-N 328.371 4.540 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)c(Cl)nc2[nH]1 587067259 QDHNSMKPHBOHCL-UHFFFAOYSA-N 336.609 4.626 30 1 EJEF N#C[C@@H]1CC(F)(F)CC[C@]12c1ccsc1CCN2Cc1ccco1 962708027 MHVMBZATTOQPJD-SCLBCKFNSA-N 348.418 4.554 30 1 EJEF CCCCCCCCCC(=O)C[C@H](O)C=Cc1ccc(O)c(OC)c1 2356791301 INMBCKQUQPYDCU-LJQANCHMSA-N 348.483 4.875 30 1 EJEF CCc1c(C#N)c(-c2ccc(-c3cccc(C)c3)cc2)c(C(=O)O)n1C 38147782 ZYJSCAFPOOVDKY-UHFFFAOYSA-N 344.414 4.800 30 1 EJEF N#Cc1c(O)nc(SCc2ccccc2Cl)c2ccccc12 73140360 FDURBUWDAYHPDW-UHFFFAOYSA-N 326.808 4.758 30 1 EJEF C=C(O)C(C)(C)c1c(OC)ccc2c1C(=O)C[C@H](c1ccccc1)O2 102944107 XHMVNELCFXCQCN-GOSISDBHSA-N 338.403 4.751 30 1 EJEF CCOC(OCC)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1 169352053 WXMIPXTYWLFKOL-XDJHFCHBSA-N 336.431 4.971 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C[C@H](OC(C)=O)[C@@](C)(O)C=C[C@H]12 238748687 SRFPCULARJMZPF-CKBSPGBPSA-N 346.511 4.654 30 1 EJEF C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C/C=N/O 253644148 GVLIGTLAUZUYFV-JRDCBJPQSA-N 329.484 4.985 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 257381929 AXCCTUATUTWPBD-MZLYOWLHSA-N 346.511 4.778 30 1 EJEF endogenous,in-man C[C@H](C#N)c1cccc(-c2nc3cccc(Br)c3[nH]2)c1 587187018 CEMLIRIJSGBZHS-SNVBAGLBSA-N 326.197 4.619 30 1 EJEF C=CCc1cccc2nc([C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)[nH]c12 587197290 CYHFPJFYTFTBBT-QGZVFWFLSA-N 343.471 4.855 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(C)c(C(=O)O)oc2c1 587907767 UILSSLFYPIZUDL-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C#N 587914091 WVNXFKRKQYOROM-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF O=C(O)CCCC#CC#CCCCCCCC#CC=CBr 2356505036 OXVNISBZKQCMOO-UHFFFAOYSA-N 349.268 4.501 30 1 EJEF N#Cc1c(Cl)c(C#N)c(Nc2ccc(F)cc2F)c(C#N)c1Cl 3607230 RYWZYZZJILHHSA-UHFFFAOYSA-N 349.127 4.630 30 1 EJEF CCCCCCCC/C=C/C(=O)NCCc1ccc(OC)cc1OC 43491351 XMYVZURGMHKJPB-VAWYXSNFSA-N 347.499 4.669 30 1 EJEF C=C1C[C@@H](C)[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 148154385 AZJPPZHRNFQRRE-FBAPQVDSSA-N 337.507 4.663 30 1 EJEF C[C@@H](C=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253648866 XVPJEGGIGJLDQK-CFDCSHFMSA-N 328.496 4.970 30 1 EJEF CSC1=C2CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@]2(C)CCC1=O 253680350 BZYIICZUVPPSEB-QUUXKOAQSA-N 332.509 4.778 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2C#N 28004506 DWZPHDYKVGFQNC-MIBLLKTRSA-N 325.452 4.710 30 1 EJEF C[C@@H]1CCC/C(=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C1 64564783 ZGGJKXURIHNGMO-SHTJFRFBSA-N 330.413 4.696 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1csc2ccccc12 200831667 UUGYQHJYSMDMQP-UHFFFAOYSA-N 344.395 4.929 30 1 EJEF C=C(C(=O)Oc1ccccc1)[C@@H](c1ccccc1)[C@H](O)c1ccccc1 473097819 CMNKGAHLSAAKND-FCHUYYIVSA-N 344.410 4.666 30 1 EJEF Cc1cc2nc(-c3cccc([C@@H](C)C#N)c3)[nH]c2cc1Br 587187210 DVUHKXIXQMVJSX-NSHDSACASA-N 340.224 4.928 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(Cl)cc1N 587900959 SOZUQZKPYCXMDE-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc(C=O)c1F 587915383 NKDXCCKTFOEUTP-UHFFFAOYSA-N 344.813 4.998 30 1 EJEF C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C(N)=O)c1)CCC=C(C)C 653739799 YMRRJYGWGBOPMI-ARMMPPFTSA-N 325.452 4.843 30 1 EJEF O=C(Nc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F 3149743 FJLOSCMSQHIRBF-UHFFFAOYSA-N 339.210 4.611 30 1 EJEF biogenic CCOC(=O)[C@H](C#N)[C@H](c1ccc(C)cc1)c1cccc2ccccc12 28865651 CZWGNLKMGONOQT-FGZHOGPDSA-N 343.426 4.983 30 1 EJEF CCCCCCC[C@@](C)(O)/C=C/CNC(=O)OCc1ccccc1 148191435 UIUJODROLDVQEQ-WLEBTQASSA-N 333.472 4.581 30 1 EJEF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C)OC3=CC(=O)C(O)=CC3=C[C@H]12 238738613 LOCMLXSTDCXZFJ-FMWKFLBASA-N 328.452 4.853 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cc(Br)c(F)cc3[nH]2)c1 587187754 KUGHJFOFCFKZSP-SECBINFHSA-N 344.187 4.759 30 1 EJEF C[C@H](S)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587532505 NRPZMVYJLNDTKI-QKKBWIMNSA-N 338.472 4.744 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@@H]1CCC(=CCCc1ccoc1)C(=O)O 2356673399 LZKJRCHZSNKGRM-GOSISDBHSA-N 330.424 4.565 30 1 EJEF CCCCCCSc1nc(Nc2cc(C)[nH]n2)cc(C)c1C#N 71331394 HMVWSTKBLKPBOV-UHFFFAOYSA-N 329.473 4.709 30 1 EJEF CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@]2(C)C=CC(=O)C=C12 253634424 STCMXLSWPAFYPU-PVCCVCOLSA-N 326.480 4.890 30 1 EJEF CCCCCCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1 299871591 YTUWSUMZABRGAU-LTGZKZEYSA-N 349.544 4.568 30 1 EJEF CN(Cc1ccccc1)C[C@@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960371 CNKNXWRXIHFQMC-REWPJTCUSA-N 326.443 4.947 30 1 EJEF CN1CCC(=NO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 49047168 GUYPHEIUWKYXSC-LJQANCHMSA-N 328.843 4.528 30 1 EJEF CCc1nc(Nc2ccc(CC#N)cc2)nc(-c2cccc(Cl)c2)n1 143438750 LQNZLLWTKCWUTO-UHFFFAOYSA-N 349.825 4.564 30 1 EJEF C=C(c1ccc(C)c(O)c1O)[C@H](CC=C(C)C)OC(=O)/C(C)=C/C 209584765 SCWFHGJMMYKSLU-BNXPMYBGSA-N 330.424 4.654 30 1 EJEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)[C@H](OC=O)CC[C@]32C)O1 238731604 NNJNDBOJONNQOQ-AZUBXHIKSA-N 334.500 4.894 30 1 EJEF CCCCCCCCCCc1ccc(CO[C@H]2CN[C@H](CO)C2)cc1 1857604497 PLHUWCXTZZQECV-FCHUYYIVSA-N 347.543 4.609 30 1 EJEF [N-]=[N+]=Nc1ccc(Cn2nc(-c3ccc(CO)o3)c3ccccc32)cc1 28569013 IUODLYOPDRCDHG-UHFFFAOYSA-N 345.362 4.779 30 1 EJEF CC(C)(C)c1ccc(-c2cccc3c(CN=C(N)N)cccc23)cc1 95594974 YUVADQWDFPRNRH-UHFFFAOYSA-N 331.463 4.578 30 1 EJEF COc1ccc(Cl)cc1C#CCc1c(Cl)cccc1[N+](=O)[O-] 587898680 OVMRGXIFVSXPDD-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)C)ccc1NC(C)=O 587899393 AKAKNFLSIGGDMW-UHFFFAOYSA-N 341.838 4.830 30 1 EJEF N#CC[C@@]1(c2cc3ccccc3o2)c2ccc(F)cc2C[C@@H]2CCCN21 963087595 DBQOYISPYCVLJZ-AVRDEDQJSA-N 346.405 4.750 30 1 EJEF C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCC)c(C(=O)O)c1O 13382982 CZXWOKHVLNYAHI-CABCVRRESA-N 330.424 4.765 30 1 EJEF biogenic Cc1ccc([C@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 49113118 JXEMLALXNIGHJH-BHIFYINESA-N 334.463 4.714 30 1 EJEF CNc1cccc(-c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)c1 587232741 BIIGHTSZKUSWOT-UHFFFAOYSA-N 349.397 4.682 30 1 EJEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccccc1 1857572572 IAHNJBYJDGVXGW-AWEZNQCLSA-N 336.826 4.576 30 1 EJEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356734332 GTRRAFRWVKQVAX-DBLITZCYSA-N 334.500 4.944 30 1 EJEF C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(OC)c(OC)c1)O2 13383559 NOCFZVAZFGCLEH-ZUOKHONESA-N 340.419 4.678 30 1 EJEF biogenic C[C@@H]1CC[C@@H](C)N1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 13859995 QJFIAPPKZLXTPP-QZTJIDSGSA-N 334.463 4.867 30 1 EJEF C=C1C(=O)[C@@]23CC[C@@]4(C)[C@@](C)(CCC[C@@]4(C)C(=O)OC)[C@@H]2CC[C@@H]1C3 71319311 HUJFBSWHJNEQAA-KDVJAKETSA-N 344.495 4.698 30 1 EJEF C=CCO/C(O)=C1/C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(C)o1 103538544 WFPDQZXMUBFZKJ-LYHOESIGSA-N 349.390 4.605 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@@H](OC(C)=O)CC[C@@]21C 2356757212 VIEYELGGWFALEF-CTWRKMMKSA-N 346.511 4.822 30 1 EJEF C(#Cc1c2c(nc3ccccc13)CCCCC2)CCN1CCCCC1 13533642 PXCSHWXWJPYMAD-UHFFFAOYSA-N 332.491 4.731 30 1 EJEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1CC=C(C)C 14819177 VNKGJUSYZMFRJX-ZRDIBKRKSA-N 338.403 4.511 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C\C=N\O 36323087 PISNLBSRVGDYRY-SRTJKBHYSA-N 329.484 4.697 30 1 EJEF O=C(/C=C/c1ccccc1)c1cc(O)cc2c1C[C@H](c1ccccc1)O2 38894225 AMKOJZYLWZDFIY-VDZCTEQFSA-N 342.394 4.965 30 1 EJEF C=C1C[C@@H](C)[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 49112583 AZJPPZHRNFQRRE-HKDUHGGJSA-N 337.507 4.663 30 1 EJEF in-vitro CCCC(=O)Oc1c(Cl)c(Cl)c(C#N)c(Cl)c1Cl 33855473 FCZWYAFKVWAXKA-UHFFFAOYSA-N 326.994 4.877 30 1 EJEF CC1=C/C(=C/C=C2/C=CN(C)c3ccccc32)C(=O)c2ncccc21 38168628 LUNLWEDILJFNBX-CQRYCMKKSA-N 326.399 4.655 30 1 EJEF O=C1/C(=C/c2ccc(C3CCCCC3)cc2)Oc2cc(O)cc(O)c21 72108791 CFQQYZPQNOGQHM-GRSHGNNSSA-N 336.387 4.762 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587189501 CYNUQYBYOXQQND-MRVPVSSYSA-N 333.725 4.506 30 1 EJEF C#CCOc1ccc(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1 299868956 SURGEEKOUGQSQB-ONNFQVAWSA-N 331.198 4.902 30 1 EJEF CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](C)S)CC2=O 587490588 HYBUSBJPSQDTRK-RBZFPXEDSA-N 342.460 4.524 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)C(C)C 587901632 LIIVPJXOOBOTAT-UHFFFAOYSA-N 326.823 4.516 30 1 EJEF CCCN1[C@@H]([C@@H](C#N)c2cccc(OC)c2)c2ccccc2C[C@H]1C 963235089 FVATXFJNKLLAOI-URZJWIJPSA-N 334.463 4.700 30 1 EJEF C#C[C@H](C=CCCCCCCCCCCC=C[C@@H](O)C#C)OC(C)=O 2356335925 HEFOAGVZRBHVPE-FCHUYYIVSA-N 344.495 4.559 30 1 EJEF CC1=C2c3ccc4[nH]ncc4c3C[C@]2(Cc2ccc(F)cc2)CCC1=O 34633813 SVRLWGHOCNZNAU-JOCHJYFZSA-N 346.405 4.624 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccncc3)c(-c3ccc(F)c(Cl)c3)c2n1 40951257 VZTBOCWTRFEYTA-UHFFFAOYSA-N 348.768 4.956 30 1 EJEF COc1cc(OC)cc(C(=O)/C=C/c2ccccc2C(F)(F)F)c1 72109904 TXUMXBIIHUMWSH-BQYQJAHWSA-N 336.309 4.619 30 1 EJEF CCCCCCCCOC[C@H](O)COC(=O)CCCCCCC 73406455 AYMGIXDJGRYRBU-SFHVURJKSA-N 330.509 4.628 30 1 EJEF COc1ccc([C@@H](/N=C2\CC[C@@H](C(C)(C)C)CCN2)C2CC2)cc1 169326593 KZQXJQZBTAFPCW-XLIONFOSSA-N 328.500 4.981 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@]2(O)C(=O)C=C3C=CC[C@@H]3[C@@H]2C=C1C 2356416793 GRTGLCHTLKJYRN-XWUOBKMESA-N 342.479 4.638 30 1 EJEF CCCCCCC(=O)/C=C/C=C/C(=O)CCCCCC(=O)OCC 38298008 PYZRVOGCTHXLCN-JOBJLJCHSA-N 336.472 4.721 30 1 EJEF CCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43284755 QXOUXETZELPRMZ-UHFFFAOYSA-N 335.488 4.938 30 1 EJEF biogenic,in-vitro CC#CCOc1cccc2c1-c1cccc3c1[C@H](C2)N(CCC)CC3 209435108 HGKNZSUHDCFNCK-FQEVSTJZSA-N 331.459 4.621 30 1 EJEF in-vitro COc1ccc(Cl)cc1C#CCc1csc2cnc(Cl)nc12 587920138 AZPAMFNMQIHAJM-UHFFFAOYSA-N 349.242 4.601 30 1 EJEF N#C[C@H](c1cccc(Cl)c1)[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963106264 RHAAEMIJWSPILW-DFQSSKMNSA-N 340.829 4.848 30 1 EJEF CCSC[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963193703 LNJBXXRWOADPMV-RTWAWAEBSA-N 336.504 4.778 30 1 EJEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(O)C1=O 42876233 RQEBMLJSOUMSIH-FEHMIHBQSA-N 328.452 4.695 30 1 EJEF biogenic CCCCCCCCCC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 49767280 YLXXQQMUBPCABG-SFHVURJKSA-N 331.456 4.717 30 1 EJEF CCCc1c(O)ccc2c1O[C@@](CC#N)(C1CCCCC1)CC2=O 587469642 OHGRHECPLCZZLP-HXUWFJFHSA-N 327.424 4.543 30 1 EJEF c1ccc(N2CCC/C2=N\CCSc2c[nH]c3ccccc23)cc1 5162465 HMYCXJNGHRPOLO-QZQOTICOSA-N 335.476 4.959 30 1 EJEF C=C(C)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C 26003090 YRIPJKLAGSORKE-UHFFFAOYSA-N 336.431 4.988 30 1 EJEF N#Cc1ccc([C@H]2CCCCc3cncn32)c(-c2ccc(F)cc2)c1 34809206 WHXOBXASPVNSAM-OAQYLSRUSA-N 331.394 4.877 30 1 EJEF CC1(C)C[C@](CCNc2cccc(C#N)c2)(c2ccccc2)CCO1 72109215 LUMXAIMCGVJWLI-JOCHJYFZSA-N 334.463 4.887 30 1 EJEF Oc1ccccc1/C=N/c1ccccc1NC(=S)Nc1ccccc1 72180138 XLXAASUMIOSSFO-KGENOOAVSA-N 347.443 4.952 30 1 EJEF N#Cc1cccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c12 587078343 OIHAKBWWXGZBPD-KSMMKXTCSA-N 346.821 4.914 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1Oc1ccccn1 587902621 ITLRFTHXRRLUBU-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@@H]21 2356441444 SABQHVWRNLPVTQ-SKBHOOIQSA-N 332.484 4.864 30 1 EJEF CCCCCCCCC#CCOCc1cccc(CCC(=O)O)c1 36350356 XDJDQBXXUGOLCL-UHFFFAOYSA-N 330.468 4.974 30 1 EJEF Cc1ccc(-c2nc3cc(Cl)cc(Br)c3[nH]2)cc1C#N 587188720 VCWRXKIFWATPOW-UHFFFAOYSA-N 346.615 4.826 30 1 EJEF C=C[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815939 RMPWFVZOGOKBQL-KPZWWZAWSA-N 346.243 4.552 30 1 EJEF CCOC(=O)[C@H](C#N)[C@H](c1ccccc1F)c1cccc2ccccc12 28865668 BOSKVKGTHPQETE-CTNGQTDRSA-N 347.389 4.814 30 1 EJEF Clc1ccc(-c2csc(N/N=C/c3ccccn3)n2)cc1Cl 299823058 CVBGSYUCZCMDSA-UFWORHAWSA-N 349.246 4.958 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)nc4ccccc34)nc2c1 587085169 MPBRMVHZWFUZAV-UHFFFAOYSA-N 339.185 4.957 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CCCCC2)nc1 587908295 PNKGPOLIUBJYNW-UHFFFAOYSA-N 340.854 4.888 30 1 EJEF Cc1cc(Oc2nccc3occc23)ccc1-c1ccc(C#N)cn1 1857542344 MRMZUNBOQRPECQ-UHFFFAOYSA-N 327.343 4.862 30 1 EJEF CC[C@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@]21C 2356456773 PUBUQGJOCRORHJ-MLWHDAMRSA-N 330.424 4.777 30 1 EJEF COC1=CC(=O)C=C(C=C2[C@H](C)CC[C@H]3C(C)(C)CCC[C@@]23C)C1=O 2356523700 BKTCSIDMJZGVQO-LNHNDHHWSA-N 342.479 4.784 30 1 EJEF COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(C(F)(F)F)cc1 103074661 BGCUURQBEXAEIP-LICLKQGHSA-N 332.321 4.770 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 299812750 QRBQTBMHAOMKGV-CZJCHZEBSA-N 331.500 4.776 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)c2ccco2)cc1 587904937 FDBHXNVEXODJNZ-UHFFFAOYSA-N 336.774 4.572 30 1 EJEF C=CCc1cccc2nc([C@H](CC)c3ccc(OC)c(OC)c3)[nH]c12 587928182 XMJJDLAHHONPKL-MRXNPFEDSA-N 336.435 4.851 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(C)=CC(=O)OC 2356766781 BJANWPXNKOLWEW-QCFAMHMHSA-N 334.500 4.657 30 1 EJEF CCC1(CC)OC(S)=Nc2ccc(-c3ccc(C#N)n3C)cc21 13652887 XHLKPIQEIXNOQX-UHFFFAOYSA-N 325.437 4.527 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccsc1 17532803 IAIVFWNFFOJTLT-YWJBVVMDSA-N 345.464 4.756 30 1 EJEF CCCCC#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl 115764947 DDGJCGDECRNQPI-UHFFFAOYSA-N 330.863 4.689 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1 587086190 WQUJRGRQGDJJQO-UHFFFAOYSA-N 339.185 4.957 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(F)cc(C(F)(F)F)c3)coc2c1 587277927 IAMNWBDHEIBRHJ-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF Cc1[nH]c2cc(Cl)c(F)cc2c1C(O)(C(F)(F)F)C(F)(F)F 587629755 GLUCMAVRGGYFMG-UHFFFAOYSA-N 349.633 4.581 30 1 EJEF C=C[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587815941 RMPWFVZOGOKBQL-SGTLLEGYSA-N 346.243 4.552 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(Cl)ccc1[N+](=O)[O-] 587899091 ZEBZTKYMLMPZHM-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@H]1CC=CCCCCC 2356800589 QDJXZNRLKRPDPD-MFHSYZQISA-N 334.500 4.952 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C/C=N/O 13510673 ANMNVBUOFSRPMF-IZNVQAISSA-N 331.500 4.776 30 1 EJEF C/C(=N\Nc1nc2cc(C(F)(F)F)ccc2s1)c1ccccn1 31901345 SVLOHIQKILEKEY-ZVBGSRNCSA-N 336.342 4.546 30 1 EJEF O=C(/C=C/c1ccc(-c2cccc(C(F)(F)F)c2)cc1Cl)NO 84652642 NCUPWVLXCLGSLG-VOTSOKGWSA-N 341.716 4.544 30 1 EJEF CCCCCCCCCC[S@](=O)C1=CC(=O)c2ccccc2C1=O 95592645 WQRLREBBWLYXFQ-XMMPIXPASA-N 346.492 4.839 30 1 EJEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 101964452 OSOQERKALQZHBA-PQMNFKMDSA-N 331.437 4.510 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccsc2)/C1=C(\O)OC(C)C 104077429 SLJDPINVZPGRHW-YWJBVVMDSA-N 331.437 4.508 30 1 EJEF CC(=O)N[C@@H](C)c1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1 169706143 OFHYCKOPMSMOOP-KRWDZBQOSA-N 347.458 4.605 30 1 EJEF CC(C)[C@@H]1C[C@H]2[C@H](CC[C@@]3(C)C(=O)CC[C@@H]23)[C@]2(C)CCC(=O)C=C12 253634611 HCJQBDUSGVRKSO-WLJFPNOPSA-N 328.496 4.970 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C#N)cc1C(F)(F)F 587914064 VKGZRTVFSCRSBI-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 2356734334 GTRRAFRWVKQVAX-HGJSKEMYSA-N 334.500 4.944 30 1 EJEF O=C(/C=C/c1ccc2ccccc2c1)c1c(O)c2ccccc2oc1=O 15220743 XBGDFOOBXDJLPC-ZRDIBKRKSA-N 342.350 4.548 30 1 EJEF CC#C[C@H](CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1 71333127 FGWIQWCSFPANHU-OAHLLOKOSA-N 339.778 4.586 30 1 EJEF N#CCCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1 164910763 GWNNKFMWPZWVJN-UHFFFAOYSA-N 346.411 4.572 30 1 EJEF CC(C)N(/C(=N/Cc1ccc(Cl)cc1)N(C)C)C1CCCCC1 377801668 XJJYCCQIXOJVOA-XUTLUUPISA-N 335.923 4.801 30 1 EJEF C=CCc1cccc2nc(-c3cnc(C)c(Br)c3C)[nH]c12 586978882 AXEVEFJZTLEWAT-UHFFFAOYSA-N 342.240 4.733 30 1 EJEF COc1ccc(Cl)cc1C#C/C=C(\Br)C(F)(F)F 587912518 JJIXZMYBNLURPD-WCIBSUBMSA-N 339.538 4.541 30 1 EJEF CC(C)=CCCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O 2356708190 GNIUILWYEVPTKR-UHFFFAOYSA-N 338.403 4.598 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)[C@@H]2C1 100736938 RNLWFDRAYXSZPJ-OXQOHEQNSA-N 344.499 4.999 30 1 EJEF Cc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587500941 ALXOZYGIZWLWGO-QFIPXVFZSA-N 331.415 4.648 30 1 EJEF CCOC(=O)c1c(-c2cccc(C#N)c2)[nH]c2cc(Cl)c(F)cc12 587631093 XCLAGLFAOVYDBC-UHFFFAOYSA-N 342.757 4.676 30 1 EJEF N#CCc1c(-c2ccc(Br)cc2)[nH]c2cc(F)ccc12 587633140 YMNGAONXUNGHGT-UHFFFAOYSA-N 329.172 4.803 30 1 EJEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C(C)CC)[C@H]2C 2356595329 BYDUDGIJBAXSFD-UCKNYWNBSA-N 330.468 4.782 30 1 EJEF COc1ccc2cc(C#N)c(Nc3ccc(OC)c(Cl)c3)nc2c1 269861 IVXNDCFTYPOCTA-UHFFFAOYSA-N 339.782 4.521 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)C3)c2c1 38792394 DLSPIRNYQQOTGH-AZUAARDMSA-N 341.458 4.734 30 1 EJEF COc1cccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1 40847014 SBRPPUGOMDHGCJ-UHFFFAOYSA-N 340.378 4.554 30 1 EJEF CCCCCCCC[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 42963418 DRCJZWYWDFSFHX-AFMYVXGZSA-N 345.531 4.904 30 1 EJEF N#Cc1ccc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)cc1 169351459 RRYKUHGKSKHNID-INIZCTEOSA-N 349.242 4.644 30 1 EJEF CCCCC#Cc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405851 NOUPJUNUDFBRPL-OAQYLSRUSA-N 333.431 4.825 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c[nH]nc1-c1ccc(C)c(C)c1 587910345 WLWSLMZPIDJRRX-UHFFFAOYSA-N 336.822 4.755 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(Cl)ccnc12 587911836 TUJZDVMNBMJWAQ-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1CCC[C@@]23C4=C(C[C@]2(C)[C@@H](C)CC[C@@]13C)C(=O)C(OC)=CC4=O 653808779 YIFONFJEQVNTCJ-ZTVIYSTHSA-N 340.463 4.538 30 1 EJEF C=C[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)OC)[C@H]3CC[C@@]21C 139054098 RFLXJVIJRIVFGE-OPLYSGQSSA-N 332.484 4.554 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(N)ccc1NC(C)(C)C 587901715 OLMDQUHVWXLAEL-UHFFFAOYSA-N 328.843 4.541 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC[C@@H](C)CC=O 2356565433 WPQMVASLVXEISM-LFERKSGWSA-N 334.500 4.944 30 1 EJEF CCCCCCCCCC(=O)C[C@@H](O)C=Cc1ccc(O)c(OC)c1 2356791298 INMBCKQUQPYDCU-IBGZPJMESA-N 348.483 4.875 30 1 EJEF CN(C)[C@]12C(=O)C(c3ccccc3)=C(c3ccccc3)[C@H]1[C@H]1CC[C@H]2C1 169345543 JRTDOHOGHOYVQC-ZFMISHDWSA-N 343.470 4.527 30 1 EJEF N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2cccc([N+](=O)[O-])c12 587644458 DTQAJHWDVVCFNL-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF COc1ccc2c(c1)OC1=C(C(=O)CCC1)[C@H]2c1c[nH]c2ccccc12 299829829 IBBOZQUKAZLLQR-OAQYLSRUSA-N 345.398 4.708 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(COCC2CC2)cc1 587906284 YCIKQDASTLIGMR-UHFFFAOYSA-N 326.823 4.675 30 1 EJEF CC#CCCCCCCCc1nc2c(C)c(Br)cnc2[nH]1 587956564 GAWKZUMQMWGRCM-UHFFFAOYSA-N 348.288 4.935 30 1 EJEF C=C[C@]1(C)O[C@]1(C)C[C@@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]21C 2356627655 RFJFPBDVFLHGSK-LPVBTYDRSA-N 332.484 4.974 30 1 EJEF C=CCN1CCC[C@@H]2[C@@H]1[C@H]1CC[C@H]2n2ccc3c4ccccc4nc-3c21 2356657253 ZWXFCPNRVNMFOO-XHYAQGIWSA-N 343.474 4.840 30 1 EJEF C=C(CC=CC(C)(C)O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356337473 ZEEQHLSDIXVRQY-AMRVZKRFSA-N 346.511 4.510 30 1 EJEF CC=C(C)C(=O)C[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3[C@@H](O)[C@@H]2C1 2356770857 JPCWILYMYBDXDZ-RWTSRCFDSA-N 330.468 4.772 30 1 EJEF O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(OCc3ccccc3)cc2)c1 5273464 PLRFFCUCPYIJMS-FYJGNVAPSA-N 348.358 4.630 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cc[nH]n1 58487183 COZCGUYKODBSPO-JKODCVPLSA-N 336.479 4.935 30 1 EJEF CCCCCCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 154547334 ZTOHOHLXFCYUAX-ZPHPHTNESA-N 337.504 4.931 30 1 EJEF C=C1CC([C@@]2(C3CCC3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587477973 ADAFMEUPZDCEAZ-NRFANRHFSA-N 326.436 4.815 30 1 EJEF N#Cc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2cc([N+](=O)[O-])ccc12 587644777 NIRDOXREZKWYRE-UHFFFAOYSA-N 332.146 4.922 30 1 EJEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H](CC#N)[C@@](C)(C#N)CC[C@@H]32)C1 5711838 KGTHWGNUVVKOEJ-ZWJSTQBLSA-N 340.467 4.524 30 1 EJEF CCCCCCCC[C@H](C)N(CCCCCCC(=O)O)C(N)=O 169334138 AUPQBUVPHKUDSE-INIZCTEOSA-N 328.497 4.541 30 1 EJEF CCCCOc1ccc2[nH]c(C)c(/C=C/C(=O)c3ccncc3)c2c1 299865752 ULHZNVLTVUGDAF-SOFGYWHQSA-N 334.419 4.946 30 1 EJEF C#Cc1cccc(-c2nc3cc(Br)c(C)c(C)c3[nH]2)c1 586879302 HCHQLOQKKBFNFR-UHFFFAOYSA-N 325.209 4.591 30 1 EJEF C#CCCOc1ccccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587523107 NLNUGCJHHLLGQV-JOCHJYFZSA-N 346.426 4.674 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](O)CCCC2 587907743 PCAGQRLKVXLXTR-LJQANCHMSA-N 326.823 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1sccc1Br 587919173 UEQFMPFAQDRQSK-UHFFFAOYSA-N 327.630 4.572 30 1 EJEF COc1cccc2cc3c(nc12)[C@@](C)(c1ccc(N=[N+]=[N-])cc1)NCC3 963046507 JWRFIVPPTSUAKD-HXUWFJFHSA-N 345.406 4.594 30 1 EJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@@]31C 2356710927 ZGIJSQYZOQVMBL-WQOLYWBZSA-N 346.511 4.728 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@]1(C)C=Cc2cc(O)ccc2O1 3644213 DADPEJANNMTFEG-GHTZIAJQSA-N 326.436 4.898 30 1 EJEF biogenic COc1ccc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c(OC)c1 84738949 RAXGFBJOUYAIEK-FPYGCLRLSA-N 337.202 4.907 30 1 EJEF COc1c(C(=O)/C=C(\O)c2ccccc2Cl)ccc2occc12 101076695 CDEOGEOVRGCYGP-GDNBJRDFSA-N 328.751 4.877 30 1 EJEF C=CCc1cccc2nc(-c3ccc(C(F)(F)F)cc3C(=O)O)[nH]c12 587110007 ZVDGUTMDXAGQFX-UHFFFAOYSA-N 346.308 4.675 30 1 EJEF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C#N)c(Cl)c1 587870486 AKUGBYIMSAMUNE-UHFFFAOYSA-N 341.773 4.602 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)cc(C=O)c1O 587899732 GGPIKEYNHYFSHV-UHFFFAOYSA-N 342.822 4.564 30 1 EJEF C=CCCCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CCCCC 2356807808 YEMFPGIIJSJWAO-NJCPFYPZSA-N 334.500 4.952 30 1 EJEF CCC1=C(O)c2c(oc(-c3ccccc3)cc2=O)C(CC)(CC)C1=O 40979527 VDFATNBUBGQQPQ-UHFFFAOYSA-N 338.403 4.626 30 1 EJEF C=CCn1c(-c2cc(OC)c(OC)cc2C=C)cc2ccccc2c1=O 72113098 PHFXAVMXXBZXFD-UHFFFAOYSA-N 347.414 4.515 30 1 EJEF CC(C)[C@H]1/C(=N/O)C[C@H](c2ccccc2)N(N=O)[C@H]1c1ccccc1 195503268 OBTBUXZQFKXPLD-CSPDLASJSA-N 337.423 4.959 30 1 EJEF C/C=C1/C(=O)C[C@@H]2[C@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@@H]3CC[C@]12C 255213167 GOMRCYPDGYPDER-DUZKRGHQSA-N 327.512 4.663 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1CNC(C)(C)C 587915436 RBMMHPSCMZRXDX-UHFFFAOYSA-N 345.845 4.776 30 1 EJEF O=C(Oc1cccc(/C=C2\Cc3ccccc3C2=O)c1)c1ccccc1 1857640564 UPQRVKINPRUCHM-CPNJWEJPSA-N 340.378 4.728 30 1 EJEF C=CCCCCCCC=CCCC[C@H](OC(C)=O)[C@H](C)NC(C)=O 2356376164 NEXGGVMUFWSJFQ-PXNSSMCTSA-N 337.504 4.696 30 1 EJEF CC(C)=CC[C@@]1(C)C(O)=C(C(=O)C(C)C)C(=O)C2=C1OC(C)(C)C=C2 44362945 YFCHJSBNQGNSEI-NRFANRHFSA-N 344.451 4.588 30 1 EJEF biogenic CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C=CC1=O 44386482 BTWPUBRFEZFSGY-UQASEVPWSA-N 328.452 4.695 30 1 EJEF CSCC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 253791914 UFSRRJNBBLVBOT-AJGRXUDCSA-N 346.536 4.821 30 1 EJEF Fc1cnc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2c1 587095384 WGJSTKFJQULBHS-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)coc2c1 587279949 VUEPIBGPQBQBAE-UHFFFAOYSA-N 348.339 4.658 30 1 EJEF C=CCSc1nnc(-c2cc3ccccc3[nH]2)n1-c1ccccc1 1857541084 OILGWFFTZFWBTR-UHFFFAOYSA-N 332.432 4.694 30 1 EJEF C=C(C)[C@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C)c(o3)[C@H]1OC)OC2=O 2356759706 ODVCRTZCBFWAOL-GGPKGHCWSA-N 342.435 4.907 30 1 EJEF CCCCCCCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 49881771 WXIIKRNYLFHVHF-WYMLVPIESA-N 333.472 4.758 30 1 EJEF Cc1ccc(C(F)(F)F)cc1C(=O)c1coc2cc(C#N)ccc12 587278288 MYORMDKPPXBJBR-UHFFFAOYSA-N 329.277 4.863 30 1 EJEF CCCCCCCCn1c(C)[n+](CC)c2cc(C(=O)OCC)ccc21 3204342 VWGIULWUQMXZJR-UHFFFAOYSA-N 345.507 4.794 30 1 EJEF CCCCCCCN1[C@@H]2CC[C@@H]1[C@@H](c1cccs1)[C@@H](C(=O)OC)C2 169335626 FGDADZWGBYCKGD-NTDBWNAOSA-N 349.540 4.828 30 1 EJEF Fc1cccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c1C(F)(F)F 587098049 PTSQPSDVPNLMSV-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@H](N)c1ccccc1 587901761 RCDJOXHJCPEZFU-JOCHJYFZSA-N 347.845 4.797 30 1 EJEF CCn1c(C)nc2cc(C#Cc3cc(Cl)ccc3OC)c(F)cc21 587917139 AMBOIHAOVIZZTJ-UHFFFAOYSA-N 342.801 4.566 30 1 EJEF N#Cc1cc(Br)c2[nH]c(CC3CCCCCC3)nc2c1 587961026 OXJIIFWNFQNGBN-UHFFFAOYSA-N 332.245 4.710 30 1 EJEF COc1ccoc1[C@@H]1c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963189639 LRIUVRYVSXLGAV-FPOVZHCZSA-N 344.414 4.501 30 1 EJEF NCCC1=C[C@@H]([C@H](C=O)CCCCCCCC=CCCC(=O)O)CC1 2356313807 CAIIBJMEDGPRMG-PMACEKPBSA-N 349.515 4.638 30 1 EJEF CCCCCC(=O)[C@]12C=Cc3c(CC=C(C)C)ccc(O)c3[C@H]1O2 2356328371 UCRMMVOOLKOJII-NHCUHLMSSA-N 326.436 4.887 30 1 EJEF CCCCCCC[C@H]1C[C@H]1CCC(=O)OC=CC=CCOC(C)=O 2356385115 SCUPHZKUVOJZFO-RBUKOAKNSA-N 336.472 4.939 30 1 EJEF CCO/N=C/COc1ccc(Oc2ccccc2C(F)(F)F)cc1 98083518 NPCOXAXLSNMJHA-SRZZPIQSSA-N 339.313 4.899 30 1 EJEF CC(=O)CSC(/C=C/c1ccc(N(C)C)cc1)=N\c1ccccc1 101733934 MAGIGMORSYCBNE-RWSZDYMCSA-N 338.476 4.818 30 1 EJEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(O)c1 169329704 AQKRGPWGGAMRMX-UHFFFAOYSA-N 347.461 4.670 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2ccc(Cl)cc2[nH]1 587228684 WKJKXFHSBWNRCS-UHFFFAOYSA-N 335.879 4.626 30 1 EJEF C=CC[C@H](C)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587810922 DSZXUVOJNNOHIJ-USBNGQNGSA-N 326.253 4.550 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(Cl)c1Cl 587899472 DWXNNXFKQVZNFQ-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF COc1ccc(/C=C2/CN(C)/C(=N/c3ccc(F)cc3)S2)cc1 1857571091 AQDLHVNMYXFABK-PJNNMMJDSA-N 328.412 4.542 30 1 EJEF COc1cccc(/C=C/C(=O)c2ccccc2O)c1-c1ccc(O)cc1 103272690 AMWZAKGPXAYYJI-SDNWHVSQSA-N 346.382 4.670 30 1 EJEF C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3[C@@](C)(COC(C)=O)[C@@H](O)CC[C@]23C)C1 146733065 HOEXPRMIKIXVIH-LUDAKILFSA-N 346.511 4.656 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CC=O 238748765 WPQMVASLVXEISM-XAVVYEHISA-N 334.500 4.944 30 1 EJEF C=C[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587815963 RVHDIVWNMJHMIJ-KPZWWZAWSA-N 346.243 4.552 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1SCCCCN 587919152 HQIPEOWMCIQPIA-UHFFFAOYSA-N 345.895 4.579 30 1 EJEF CCCCCCCC/C=C/C(=O)Nc1ccc(N2CCOCC2)cc1 43511360 WIIKQPYVNBGCKQ-MDZDMXLPSA-N 344.499 4.769 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1C3 257381930 AXCCTUATUTWPBD-OVFLGSAZSA-N 346.511 4.778 30 1 EJEF endogenous,in-man C=C[C@]1(C)C=C2CC[C@@H](C(=C)C)[C@@](C)(CCC(=O)OC)C2=CC1=O 2356411767 YRFWWATZXBXMJN-ZLGUVYLKSA-N 328.452 4.560 30 1 EJEF COc1ccc(C=O)cc1C1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1 36388342 UGPCHGUQDGTYIW-OAHLLOKOSA-N 340.806 4.691 30 3 EJEF CN(C)c1cc(/N=C2\CCCN2c2ccccc2)c2ccccc2n1 171331 PKGQBLJJNPRWNV-BSYVCWPDSA-N 330.435 4.631 30 1 EJEF N#C[C@@H]1c2c([nH]c3c(Cl)c(Cl)ccc23)C(=O)NC12CCCCC2 73197040 FBEUQQMEAPWEGB-SNVBAGLBSA-N 348.233 4.528 30 1 EJEF C=C1CC[C@H]2[C@@H](c3c(C)c(OC(C)=O)c4c(c31)C(=O)[C@H](C)C4)C2(C)C 103146587 NHRHTSRLZMBEJJ-KOXAJKMWSA-N 338.447 4.842 30 1 EJEF C=C[C@]1(C)C=C2CC[C@H]3C(C)(C)C[C@H](OC(C)=O)[C@H](O)[C@]3(C)[C@@H]2CC1 238735589 SKWWWDJABFYXPP-UNUXFHLRSA-N 346.511 4.654 30 1 EJEF Cc1c(F)cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1F 587132882 KKFGWOQWTQIBQM-UHFFFAOYSA-N 337.251 4.707 30 1 EJEF CCCc1c(O)ccc2c1O[C@@H](c1cc(Cl)cc(C#N)c1)CC2=O 587462582 PDLOWVXDVPPARY-GOSISDBHSA-N 341.794 4.576 30 1 EJEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 2356690366 USXVMPAWZOOYDE-OPLYSGQSSA-N 344.882 4.842 30 1 EJEF CC(=O)O[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 2356706755 SFECWQWNBHMGCT-JQNMSPTPSA-N 344.495 4.696 30 1 EJEF C[C@@H]1CCCCN1CCCOc1ccc(-c2ccc(C#N)cc2)cc1 13859978 JUQYDUYFGBPURU-GOSISDBHSA-N 334.463 4.869 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(Cl)cc12 587911655 ZMEJEIVLNXZOHN-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF CC1(C)Cc2c(cnn2-c2ccc(C#N)cc2)-c2[nH]c3ccccc3c21 621478422 RVHPELIBSGQQPX-UHFFFAOYSA-N 338.414 4.726 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1CC=CC[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC 2356471486 XWQGXSOXZHQUNY-ZVZGYBOSSA-N 334.500 4.952 30 1 EJEF CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@@]12O[C@@H]1[C@H](O)C(C)=CC2=O 13432894 DKOXVDVXOYHFHV-ITGDQCKOSA-N 344.495 4.823 30 1 EJEF in-vitro COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2CC#N 29135867 IREYAXGVVPKEAX-NNKXXINSSA-N 325.452 4.787 30 1 EJEF CCCCCCCC/C=C/C(=O)NCCc1cc(OC)cc(OC)c1 36294774 RWXZZBVYJHEKRB-VAWYXSNFSA-N 347.499 4.669 30 1 EJEF in-vivo CC(C)(C)NC(C)(C)C#Cc1ncnc2scc(-c3ccccc3)c12 223006654 BDUUODHQIUXNTB-UHFFFAOYSA-N 349.503 4.877 30 1 EJEF C#Cc1cccc(Nc2c(N)oc3c(-c4ccccc4)nccc23)c1 223011272 GHDQQOXKBXHPKU-UHFFFAOYSA-N 325.371 4.802 30 1 EJEF C=C(C(=O)O)[C@H]1CC=C(C)CCC=C(C)C[C@@H]1OC(=O)C(C)=CC 2356470161 PZZAABXPYNOUPT-MSOLQXFVSA-N 332.440 4.588 30 1 EJEF O=Cc1ccc(-c2ccc(/C=C3\Oc4ccccc4C3=O)cc2)cc1 169334607 JGEIQLZQASTVMS-BKUYFWCQSA-N 326.351 4.782 30 1 EJEF COc1cc(OC)c(Cl)c(C(C)=CC(C)=CC(C)=O)c1Cl 2356335615 BIQMUXKWHDGTAM-UHFFFAOYSA-N 329.223 4.949 30 1 EJEF C=C1CCC[C@@]2(C)C=C3C(=C(C)C(=O)N3CCc3ccc(O)cc3)C[C@H]12 2356799643 UQSHEKPMIJRPIQ-OFNKIYASSA-N 349.474 4.744 30 1 EJEF C=CCOC(=O)[C@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@@H]1C2=O 27559655 VAFAGZWDOTXSIX-BMFZPTHFSA-N 344.476 4.614 30 1 EJEF COc1cccc2c1CCC(=O)/C2=C/c1ccc(Br)cc1 103070498 CJWCDDKAZUWMAR-LFIBNONCSA-N 343.220 4.514 30 1 EJEF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C/C=N/O)CC[C@H]12 299808863 ANMNVBUOFSRPMF-HLQQBCBGSA-N 331.500 4.776 30 1 EJEF N#Cc1nc(Cl)cc2nc(Cc3ccccc3-c3ccccc3)[nH]c12 587959346 QPAMHKRHTOSQQI-UHFFFAOYSA-N 344.805 4.741 30 1 EJEF COc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OCC=C(C)C 1857580919 RSXGXFNFKUFDHP-ONNFQVAWSA-N 338.403 4.642 30 1 EJEF Cc1nc(O)c(C(=O)C=Cc2ccc(C(C)C)cc2)c2c1CCCC2 1857622486 NIOIOKMCMOWKGH-UHFFFAOYSA-N 335.447 4.994 30 1 EJEF N#Cc1ccc(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1 13586812 ICMMYKOSJRFSOR-UHFFFAOYSA-N 339.704 4.874 30 1 EJEF N#Cc1c(/C=C/c2ccc(F)cc2)c2cc(Cl)ccc2oc1=O 71330773 YSZROYSOLUPIQF-XVNBXDOJSA-N 325.726 4.628 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C(=O)OC)[C@@H]1CO1 238764092 OTHKZJXITUPWCP-UZUZRIADSA-N 332.484 4.674 30 1 EJEF N#Cc1ccccc1SCc1nc2cc(Cl)c(F)c(F)c2[nH]1 586964544 GKYMEAYYFZEATE-UHFFFAOYSA-N 335.766 4.658 30 1 EJEF COc1cc2c(cc1-c1ccccc1)C(=O)/C(=C/c1ccccc1)O2 221732192 NNFLRNVPHGPHIX-MTJSOVHGSA-N 328.367 4.978 30 1 EJEF C=C1C=C2[C@]3(CCC[C@@H]3CO)C[C@H](CCO)[C@H](C)[C@]2(C)[C@H]2[C@H]1C2(C)C 2356525672 XLHMYNIKNOPXTJ-XDYMYTNASA-N 344.539 4.578 30 1 EJEF CC(C)CCCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356573941 GTLBQPFVUCUYRU-UHFFFAOYSA-N 337.504 4.787 30 1 EJEF C=CCCCCC=CC#CCCCCCC[C@@H]1C[C@H](CO)OC1=O 2356637431 SAWFQCGSUMAJQQ-WOJBJXKFSA-N 332.484 4.557 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@]3(C)O[C@@H]3[C@H]21 5821094 VSQGBNUBIDZRPJ-GQNJESKTSA-N 330.468 4.947 30 1 EJEF biogenic,world Brc1ccc(/N=C2\NCCC3(CCCCC3)S2)cc1 82052290 JJTKWHFXFHXKHI-UHFFFAOYSA-N 339.302 4.866 30 1 EJEF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1 587151940 WXFHSMQDGQKRKU-QMMMGPOBSA-N 333.725 4.506 30 1 EJEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587192378 ZXMHIKKKYSNSGM-SECBINFHSA-N 349.287 4.732 30 1 EJEF C#CCCOc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587520952 GRJOVYKGWLZDKQ-JOCHJYFZSA-N 346.426 4.674 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc[nH]n2)c(Cl)c1 587902590 ZTVDHEGSHHZUDP-UHFFFAOYSA-N 343.213 4.792 30 1 EJEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1ccc(F)cc1F 299831631 JWLUFRKFAUYTNH-GFCCVEGCSA-N 332.371 4.973 30 1 EJEF COc1ccc2c(c1)[C@H](c1c[nH]c3ccccc13)C1=C(CCCC1=O)O2 299836167 MTMRDYOHQCRNAI-OAQYLSRUSA-N 345.398 4.708 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccnc1Oc1ccccc1 587903042 IRNWJJVGRKYAKQ-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF O=C1CCCC2=C1[C@H](c1ccc(O)c(Cl)c1)C1=C(O)CCCC1=N2 88559 XXOQSALGBFGAFN-QGZVFWFLSA-N 343.810 4.587 30 1 EJEF C[C@H]1CCCC/C1=N\Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 28951713 RDVQTNCYTNRQPT-KEVMXDQOSA-N 330.413 4.696 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 238734829 LPLVHEIZIMARCP-LCYMFIOTSA-N 334.500 4.657 30 1 EJEF N#Cc1c(-c2ccc(-n3cccn3)cc2)[nH]c2ccc(F)c(Cl)c12 587632152 QFVVMWAPXCSRQI-UHFFFAOYSA-N 336.757 4.685 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1S 587915388 NMPLRGFMPMMAHB-UHFFFAOYSA-N 327.207 4.830 30 1 EJEF O=C1C[C@H](c2ccccc2)CC(O)=C1/C=N\Cc1ccc(Cl)cc1 1779849775 FIGSSUWZQZCLEB-NXUSMQHESA-N 339.822 4.870 30 1 EJEF C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@@H]2OC(C)=O 2356493758 FPZREOJWFRYKQC-ISIXPJGASA-N 346.511 4.798 30 1 EJEF COc1cccc(N[C@H](C#N)c2ccccc2OCc2ccccc2)c1 103260295 ULDBJUDKVHMDPK-OAQYLSRUSA-N 344.414 4.951 30 1 EJEF N#Cc1ccc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1F 587142962 IERBHEALTVJCQY-UHFFFAOYSA-N 343.361 4.820 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C=O 587913659 BBNVDEFMEIBOMH-UHFFFAOYSA-N 338.712 4.580 30 1 EJEF C=CC[C@@H]1CO[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21 26280927 GOCNHPVPZZINEK-VLIAUNLRSA-N 327.424 4.500 30 1 EJEF COc1cc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)cc1OC 82148908 RDQMVFBBLBMTJN-PKNBQFBNSA-N 348.398 4.762 30 1 EJEF C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)cc(OC)c1O 98084877 AFJZAWYBFBJUEH-AZWQULSGSA-N 338.403 4.682 30 1 EJEF N#Cc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2cc1C(F)(F)F 587042390 IZELAOTXXIOTLS-HNNXBMFYSA-N 345.349 4.843 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)c(F)c(F)c2[nH]1 587189504 CYNUQYBYOXQQND-QMMMGPOBSA-N 333.725 4.506 30 1 EJEF CCC(CC)(CC)/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1 3916049 NQGZUHRYZJWZGC-UHFFFAOYSA-N 327.259 4.801 30 1 EJEF C=C(CC(=O)/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO)C(C)C 238737562 VTZUQRVHZPHYJQ-FLADJGDGSA-N 334.500 4.522 30 1 EJEF biogenic CCCCCC#C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817831 DSHFNVJTIXMKGD-YVEFUNNKSA-N 338.264 4.747 30 1 EJEF CC[C@H](S)[C@H](C)[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587843306 IIYBDWVTVNSHRT-UTBFZLOTSA-N 346.309 4.508 30 1 EJEF CC(=O)CSC(C=Cc1ccc(N(C)C)cc1)=Nc1ccccc1 1857592601 MAGIGMORSYCBNE-UHFFFAOYSA-N 338.476 4.818 30 1 EJEF C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](OC(=O)C(C)=CC)C(C)=C2C1 2356657556 KQTJETBRNLVDJJ-BLIXFSHQSA-N 346.467 4.510 30 1 EJEF CC(C)(C)c1ccc(-c2cccc3c(CCN=C(N)N)cccc23)cc1 95596727 JKSFRCFBXYDJNV-UHFFFAOYSA-N 345.490 4.620 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(F)c2)/C1=C(\O)OC(C)C 103543222 OKRSEKWNFHAZGE-ONZPZFSWSA-N 343.398 4.586 30 1 EJEF C=CCCCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC 2356807809 YEMFPGIIJSJWAO-RLLAOZKESA-N 334.500 4.952 30 1 EJEF N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CCCCC1 6808503 HWVNPMGPQVXXSC-QGOAFFKASA-N 330.284 4.522 30 1 EJEF COc1ccc(C#Cc2nccn2/C=C\Sc2ccccc2)cc1 72176485 QMLIEQJREHWETB-NXVVXOECSA-N 332.428 4.512 30 1 EJEF CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1 118921329 HDJJLEIDMKOAQL-OLQSOZGJSA-N 330.512 4.979 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(Cl)cc2c1 587910040 IJFBCOGWHWZVOE-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23C(=O)C=CC[C@H]2CC[C@@H]13 13558973 BWCQGLRCKDKGTR-WCIHBQEOSA-N 328.496 4.515 30 1 EJEF Cc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)cc2O)cc1 49111714 DKSMXQURZNPNGJ-ATJXCDBQSA-N 335.378 4.909 30 1 EJEF CCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 70454802 TXYZBLZYFGIJGH-SREVYHEPSA-N 334.456 4.958 30 1 EJEF biogenic,in-vitro C=CC[C@@H](O)c1nnc(Nc2cccc(Oc3ccccc3)c2)s1 82078061 ZSVCXQDZVXAYII-MRXNPFEDSA-N 339.420 4.684 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2c1 587108890 HVVOSOPJIUPPEK-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1C(C)C 587901704 OCFCBGURJLIFKZ-UHFFFAOYSA-N 329.783 4.780 30 1 EJEF COc1cc(C)c2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587908880 KREBIYCTOYJRAK-UHFFFAOYSA-N 337.806 4.614 30 1 EJEF Cc1ccc(C(=O)/C=C\c2nc3cccc(Br)c3[nH]2)cc1 587969050 YDLJNXSIPZSUKU-KTKRTIGZSA-N 341.208 4.530 30 1 EJEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)NC2CC2)cc(C(C)C)c1 72103672 JZURUZWBEPFBEV-UHFFFAOYSA-N 339.439 4.502 30 1 EJEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C/C)C(=O)C[C@H]12 85887357 ORVROQPLYIDWBD-SXRMIMIZSA-N 330.468 4.638 30 1 EJEF in-man CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)cc2)/C1=C(/O)OC(C)C 104071244 DAMNGMUAQPQKKU-UQNFDQQLSA-N 339.435 4.755 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccnc1OCc1ccccc1 587903020 HXMYLFPRPNHGTA-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3F)C2=O)ccc1O 653762754 IUPZGWOWZUNNDV-IUBLYSDUSA-N 338.378 4.760 30 1 EJEF C=C[C@@]1(C)CCC2=C([C@H](OC)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC 1772616333 PQTOOMDYFBEZAY-UNUXFHLRSA-N 348.527 4.506 30 1 EJEF COc1ccc(Br)cc1/C=N/C12CC3CC(CC(C3)C1)C2 1857551604 DAUDUBPMFBCASU-RGVLZGJSSA-N 348.284 4.845 30 1 EJEF COc1ccc(C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c(F)c1F 36389331 IPOXFZZSZIAKDD-GFCCVEGCSA-N 332.321 4.643 30 3 EJEF C#Cc1c(-c2cccc3ccccc23)oc2cc(O)c(C(=O)O)cc12 96272283 DAQFDYBGYTXLMM-UHFFFAOYSA-N 328.323 4.638 30 1 EJEF CCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O 299866549 WECFYLTWKHHBTN-UHFFFAOYSA-N 336.472 4.880 30 1 EJEF O=C(C=Nc1ccccc1)c1ccc(C(=O)C=Nc2ccccc2)cc1 1081815607 FSJLCRBAPVCMPV-UHFFFAOYSA-N 340.382 4.857 30 1 EJEF biogenic CC1=CC[C@H]2[C@H](C1)c1c(O)cc(CC#CCCC#N)cc1OC2(C)C 27758150 VAFGDKBAECSYOP-ROUUACIJSA-N 335.447 4.853 30 1 EJEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)C1=C(O)c3ccccc3C1=N2 104079488 IXOBLHXGVUPKQG-SFHVURJKSA-N 345.373 4.702 30 1 EJEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902315 QPMVJAUPWYICOR-UHFFFAOYSA-N 349.213 4.579 30 1 EJEF CCC(C)(C)[C@]1(CC#N)NC2(CC2)Cc2ccc(Br)cc21 961748953 KFPQFJLRPYAQSK-GOSISDBHSA-N 347.300 4.673 30 1 EJEF N#Cc1c(-c2ccco2)c(-c2ccco2)n(Cc2ccccc2)c1N 1857750963 JPRVMTNBUBNZBI-UHFFFAOYSA-N 329.359 4.510 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccc(F)cc1F 299831636 JWLUFRKFAUYTNH-LBPRGKRZSA-N 332.371 4.973 30 1 EJEF CCC(=O)CCc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587905612 BMDQLKOEMMWYHM-UHFFFAOYSA-N 326.823 4.660 30 1 EJEF COc1ccc(Cl)cc1C#Cc1nccc2oc(C(C)(C)C)nc12 587913628 ZHZSJSXFJRHIDC-UHFFFAOYSA-N 340.810 4.582 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(F)cc2)nc1 587916722 PDQZFKXBZUWQFN-UHFFFAOYSA-N 337.781 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)s1 587919286 XTXAKGBPLGBQFO-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356564330 LPLVHEIZIMARCP-FMWKFLBASA-N 334.500 4.657 30 1 EJEF Fc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1 5776821 QEQVBTXXMRGDSL-FBHDLOMBSA-N 336.395 4.877 30 1 EJEF C=C(C/C=C/C(C)(C)O)[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12 299852910 ZEEQHLSDIXVRQY-AWSVRUDUSA-N 346.511 4.510 30 1 EJEF Cc1cc(Br)c2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c1 587187338 FYBKWGSHHIVRBQ-NSHDSACASA-N 340.224 4.928 30 1 EJEF N#Cc1c(-c2ccc(F)c(C(F)(F)F)c2)[nH]c2cc([N+](=O)[O-])ccc12 587645633 AHNYLCRHENXWSC-UHFFFAOYSA-N 349.243 4.773 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@@H]2[C@H](CC[C@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356359239 GQOGLVAIPPVDFM-KNPYFFGGSA-N 330.512 4.617 30 1 EJEF CN(C)c1ccc([C@@H](C/C(=N\O)c2ccncc2)c2ccccc2)cc1 101690326 YOTOLLDMPKUKJI-WZFMIUBLSA-N 345.446 4.548 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(C#N)c1 587913749 FSUTYDTZYPHDHW-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3cccc(OC(F)(F)F)c3[nH]2)cc1 587965805 PJTFFNIMKACNNQ-MDZDMXLPSA-N 346.308 4.666 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@]1(CC#N)c1cccc(N(C)C)c1 963238097 ZMSPJLHGPDLANH-JPYJTQIMSA-N 347.506 4.566 30 1 EJEF CCCCCCCCC[C@]1(C)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963469926 LVEVFKUFOOCDBR-UWJYYQICSA-N 347.499 4.655 30 1 EJEF CS/C=C/C(=O)O[C@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@@H]2C1 14450795 HDHDUJDLKYTRAS-PJXYNGOZSA-N 336.497 4.527 30 1 EJEF endogenous,in-man C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]12C 238789698 BVQWLNLTCUTXBO-VXCLMFOKSA-N 334.500 4.656 30 1 EJEF O=C(NO)c1ccc(CN2c3ccccc3Sc3ccccc32)cc1 1857540670 MKMZJKFJHZVYQT-UHFFFAOYSA-N 348.427 4.609 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)O 33840543 QYCOHMYDSOZCQD-GXAXRVSYSA-N 334.456 4.661 30 1 EJEF CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)n1C 38147776 QZYOGWGIQJFWQU-UHFFFAOYSA-N 348.377 4.630 30 1 EJEF C[C@H](C#N)C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501918 CUTLKPJMNUOINV-HJPURHCSSA-N 345.442 4.976 30 1 EJEF CC(C)(C)OC(=O)N1CC[C@H]1c1[nH]c2cc(Cl)c(F)cc2c1C#N 587631539 FGLJJEYFJQTZEO-AWEZNQCLSA-N 349.793 4.514 30 1 EJEF CC(C)(C)C(=O)Nc1[nH]c2ccc(OCc3ccccc3)cc2c1C#N 1857656609 GPOSSEXBGJCWHA-UHFFFAOYSA-N 347.418 4.603 30 1 EJEF C=C1CC[C@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 33840544 QYCOHMYDSOZCQD-RKHRAIECSA-N 334.456 4.661 30 1 EJEF N#Cc1c(-c2ccc(Br)o2)[nH]c2ccc(F)c(Cl)c12 587627926 CNPNCDHDRYWKAZ-UHFFFAOYSA-N 339.551 4.855 30 1 EJEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(Cl)c(F)cc12 587631260 YYXKHQLOQJGXPH-UHFFFAOYSA-N 342.757 4.676 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@@H]1CCC1=CC[C@@H](c2ccoc2)OC1=O 15268010 JVCOVRPXVQTCSZ-MSOLQXFVSA-N 328.408 4.536 30 1 EJEF biogenic Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2ccccc2Cl)n1 29126062 PROXRCDCVYPCJB-UHFFFAOYSA-N 334.728 4.715 30 1 EJEF CCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21 40934159 FDHFECVDHUHCKV-UHFFFAOYSA-N 346.430 4.583 30 1 EJEF CN(C)c1ccc([C@H](C/C(=N\O)c2ccccn2)c2ccccc2)cc1 96273749 FRMKUMXVCKPRTK-ATGHGOICSA-N 345.446 4.548 30 1 EJEF C=CCC[C@@]1(c2ccccc2)NCCc2cc3cccc(OC)c3nc21 963047375 OOOAAOLKNTYKFS-QHCPKHFHSA-N 344.458 4.599 30 1 EJEF C=C1O[C@](C)([C@@H](O)CCC(C)=CCO)CCC[C@@H]1CCC=C(C)C 2356536479 LDVNHJUFJRUVRW-ACRUOGEOSA-N 336.516 4.902 30 1 EJEF C=CCCCC=CC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1CCCCC 2356807811 YEMFPGIIJSJWAO-ZWMUSQMVSA-N 334.500 4.952 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 28539441 QYCOHMYDSOZCQD-GWEOMKHGSA-N 334.456 4.661 30 1 EJEF biogenic,in-vitro N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4Cc5ccccc5C4)C3)c2c1 38782807 SPEVEIVWUILDIP-LPHOPBHVSA-N 327.431 4.691 30 1 EJEF C=C1C[C@H](CC)[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 40723411 CHAXMGNWVCGIMO-XCYUPCBOSA-N 337.507 4.663 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N/N=C/C=C\c3ccccc3)c2c1 64573991 JEZBCKONZCOIBV-ZOPVFXRBSA-N 341.336 4.787 30 1 EJEF C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CC2)C1 100789582 IUBIDMAHZPMISI-YYLLSARXSA-N 337.507 4.576 30 1 EJEF CCCCCCCCCCC12C[C@@H]3CC(C[C@H](C3)C1)/C2=N\N=C(N)N 138786458 VNJHFMYUGDGDHG-BKNRSIGVSA-N 346.563 4.973 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccc(COc4ccccc4Cl)o3)nc2c1 587064307 IVHNRLIHEAGSQB-UHFFFAOYSA-N 349.777 4.927 30 1 EJEF CCC(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587899532 CKLFDBKHHNUZAY-UHFFFAOYSA-N 333.214 4.995 30 1 EJEF COc1ccc(Cl)cc1C#Cc1sc(Br)cc1C 587918701 FVXWYYBNBNDUDN-UHFFFAOYSA-N 341.657 4.881 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cscc1Br 587920299 CLDSPEPMUYRFBV-UHFFFAOYSA-N 341.657 4.767 30 1 EJEF CC(=O)CSC(/C=C\c1ccc(N(C)C)cc1)=N/c1ccccc1 101733932 MAGIGMORSYCBNE-FFNHKUQCSA-N 338.476 4.818 30 1 EJEF CN(CCc1ccccc1)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363199 UWAQQMMDYFJRCC-UXHICEINSA-N 343.474 4.850 30 1 EJEF C=CCCC[C@H]1O[C@@H]1C/C=C\C[C@H]1O[C@@H]1C[C@H]1O[C@@H]1C/C=C\CC 238753559 APHAGECWNARXBM-FOGGXRLKSA-N 332.484 4.728 30 1 EJEF C#Cc1cccc(-c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)c1 586880213 MCXLIOWVJIPNJD-UHFFFAOYSA-N 325.371 4.586 30 1 EJEF C=CCCC=CC#CCCCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1O 2356505267 XVTXMBZTDMASHY-SLFFLAALSA-N 332.484 4.555 30 1 EJEF N#Cc1c(C(=O)O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc12 13588900 GZFVSBWRIHKSNM-UHFFFAOYSA-N 345.185 4.566 30 1 EJEF Cc1cc(C)c(Oc2ccc(N)c(Nc3ccc(C#N)cc3)n2)c(C)c1 45244895 PMDLCCKDXIYZHS-UHFFFAOYSA-N 344.418 4.997 30 1 EJEF CCC/N=C(/CCc1ccccc1)[C@H]1C(=O)N(c2ccccc2)N=C1C 103204965 VVOSVUFWABRBJJ-HWNIBJRTSA-N 347.462 4.509 30 1 EJEF Cc1cccc(C)c1NC(=O)/N=C1\[C@@H](C)[C@@H](c2ccccc2)CN1C 169315609 CMJXNISJIXBJGC-UECIEQQWSA-N 335.451 4.599 30 1 EJEF C=C(C)CO[C@@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099879 WMZANLDTQRTLLT-GOSISDBHSA-N 341.410 4.945 30 1 EJEF CC(=NO)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356746376 QRBQTBMHAOMKGV-WMKCGOMXSA-N 331.500 4.776 30 1 EJEF CCCCCCCCCCCCCCNC[C@H](N)CCCCN 43335133 WVHHFNFSRWCZMU-HXUWFJFHSA-N 327.601 4.733 30 1 EJEF CCCCCCCCCCOc1cccc2c1cnc1ncnn12 103172183 BBRSAOUTNNYCNM-UHFFFAOYSA-N 326.444 4.797 30 1 EJEF C[C@H](/N=C1\CCCCCN1)c1ccc(OCCc2ccccc2)cc1 169331186 NGEVPLVHDTWCPG-SFHVURJKSA-N 336.479 4.931 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cc(-c2ccc(C)cc2)no1 587900503 RLTDTYCWIDFHBA-UHFFFAOYSA-N 337.806 4.906 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc([C@@H](N)CC2CC2)c1 587916360 IJYNAZCDCHZFAO-IBGZPJMESA-N 343.829 4.687 30 1 EJEF C=C[C@](C)(O)CCC1=C(C)CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC 2356467817 GLMNKLXXGBPXRH-MJUUVYJYSA-N 334.500 4.800 30 1 EJEF CCCCCCCCCCCCCC(O)=C1C(=O)[C@@H](C)N(C)C1=O 2356768480 OQIURTMLSZCSOM-MRXNPFEDSA-N 337.504 4.929 30 1 EJEF CCCCCCCCCCCCC/C=C1\C(=O)O[C@](C)(OC)[C@@H]1O 85899418 YLCXJNOKPGBEPM-GSNUXJLISA-N 340.504 4.894 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CC/C=C(\C)C(=O)O 238764269 RCGJFGZCUCRYOJ-MTIMSGKVSA-N 334.456 4.661 30 1 EJEF N#CCCCC[C@@]1(c2ccc(Cl)cc2)NCCc2ccc(O)cc21 963341117 KPZXIHRQXADJIK-FQEVSTJZSA-N 340.854 4.519 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@@H](C)CCO 2356617109 RBLSXVITVQCZSU-OJVCSNARSA-N 336.516 4.737 30 1 EJEF Cc1nc(-c2ccccc2)nc2c1C(=O)/C(=C/c1ccccc1)S2 4648819 YNWQJCMPXIPWFM-VBKFSLOCSA-N 330.412 4.782 30 1 EJEF CC(C)(C)c1nc2c(o1)/C(=N\c1ccccc1)c1ccccc1C2=O 5714894 WLZDWLLUVZVUBY-JWGURIENSA-N 330.387 4.686 30 1 EJEF O=C(/N=C1\CCCN1Cc1ccccc1)Nc1cccc(Cl)c1 169315565 IRECNTZCOKMDSS-HEHNFIMWSA-N 327.815 4.566 30 1 EJEF C=C[C@@]1(C)CC[C@@H]2[C@@](O)(C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@@]32C)C1 238766870 HGSFOOAJVMTDQR-XQAJHESWSA-N 348.527 4.878 30 1 EJEF CCCCCCCC=C[C@@H]1O[C@@H]2C(=O)C=C3C[C@H](O)C[C@@H]3[C@@H]2C=C1C 2356434360 ONCGMAFAIBLDNP-PAPPXSOASA-N 344.495 4.513 30 1 EJEF O=C1/C(=C\c2cccnc2)[C@@H](c2ccc(Cl)cc2)Cn2cccc21 34093940 UQXVMFWGYFYXDC-UWKDKTGGSA-N 334.806 4.600 30 1 EJEF in-vivo N#Cc1ccccc1SCc1nc2cccc(OC(F)(F)F)c2[nH]1 586964368 BEVSEPZXLCSDPH-UHFFFAOYSA-N 349.337 4.625 30 1 EJEF Fc1cncc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1 587177089 OHMSHQNLNXOGTO-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF COc1ccc(/C(=N\c2cc(OC)cc(OC)c2)c2ccccc2)cc1 1772631322 MLVLBESAKNNEFJ-FCQUAONHSA-N 347.414 4.882 30 1 EJEF C=CCOCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C 61943203 JHLJOENKEYOJLF-UHFFFAOYSA-N 349.471 4.728 30 3 EJEF COc1ccc2c(c1)/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)CC2 95580061 MKBCOFAJNMLMNM-LICLKQGHSA-N 332.321 4.770 30 1 EJEF CCOC(=O)c1c(/N=C2/C=C(O)CCC2)sc2c1CCCCC2 104108802 XHFHTXIOXUSVBU-XDHOZWIPSA-N 333.453 4.892 30 1 EJEF C=C1C[C@H](CC)[C@H]2[C@@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1 169305958 CHAXMGNWVCGIMO-KEIZBESESA-N 337.507 4.663 30 1 EJEF CCO/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 1857650431 ZTFMWEOPXSXAIZ-AIEOMDLASA-N 329.440 4.764 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)[C@H](C)CS2 587921060 QONDLVCNHOOGPR-GFCCVEGCSA-N 342.847 4.673 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC1=COC(=O)C1 2356611944 OTSNCWBYOUEZAN-ZCLUNYJNSA-N 346.467 4.549 30 1 EJEF CC/C(=N\c1ccccc1O)C1=C(O)C[C@@H](c2ccccc2)CC1=O 17887120 OYEXBLJSQNSVAA-JZRFMTABSA-N 335.403 4.834 30 1 EJEF CC(C)c1ccc(N/C(=N\O)c2cccnc2OCC(C)(C)C)cc1 72185407 QQETZUNZBRVGJX-UHFFFAOYSA-N 341.455 4.878 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(-c4ccc(Cl)cc4)on3)coc2c1 587278876 WATUNQYJLDYYEJ-UHFFFAOYSA-N 348.745 4.844 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(OC)ccc2nc(C)ccc12 587911425 SVCJUMMPITTYHM-UHFFFAOYSA-N 337.806 4.614 30 1 EJEF CCCCCCCCCCS(=O)(=O)/C=C/c1ccc(O)c(O)c1 1857545254 ZOZVRCJFLRFGDG-WYMLVPIESA-N 340.485 4.624 30 1 EJEF COC(C)(C)C1=C[C@@H]2O[C@]2(C)CCC=C(C)CC[C@H]2O[C@]2(C)CC1 2356795593 MHCZPWKKJRTQEQ-KOUHRCEDSA-N 334.500 4.953 30 1 EJEF [O-]/[N+](=C\c1ccccc1)[C@H](COCc1ccccc1)c1ccccc1 1630055 RCVJLZCROUDKMD-LEYFIJQKSA-N 331.415 4.574 30 1 EJEF COc1ccc(-c2cncc(C#N)c2Nc2ccc(C)cc2)cc1OC 40430580 YUFIFAUYKWSYQB-UHFFFAOYSA-N 345.402 4.690 30 1 EJEF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(C#N)cc3)cc12)c1ccccc1 73169817 WJBHZXXFAJKTRU-CQSZACIVSA-N 339.402 4.670 30 1 EJEF Cc1cc(/C=C2\CCc3c(n(C)c4ccccc34)C2=O)cc(C)c1O 169327419 TWSSVOYRRJDNOS-FOWTUZBSSA-N 331.415 4.713 30 1 EJEF CCCCCCCCC[C@H]1C/C(=N\OC)c2c(O)cc(O)cc2O1 299821983 CUEMKEJBEOQUGV-QOBDKFOYSA-N 335.444 4.740 30 1 EJEF Cc1cccc2nc(N/N=C/c3ccc(Br)cc3)sc12 1772639611 RWIDGQCLRXKXBS-RQZCQDPDSA-N 346.253 4.813 30 1 EJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CCC1CCCC1)[C@@H](N)C=O 2356364506 XHXICMNCLDMENI-PWWYEPLOSA-N 329.528 4.728 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)C/C4=N/O 100533780 SIEBAZVBQXPWFH-DKLVYSGMSA-N 347.499 4.793 30 1 EJEF CC(C)(C)c1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1 28254482 BYWFNZWJIKYEJQ-UHFFFAOYSA-N 331.419 4.893 30 1 EJEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@H]2/C(=C/C)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255209989 FTBCQUXFSLSRMN-JXAQCKCDSA-N 339.523 4.663 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(COCC(C)C)c1 587904198 FJXBXDZLWVCSQV-UHFFFAOYSA-N 328.839 4.921 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(F)(F)F)c1O 587913918 NXFVDGHXZUQPJK-UHFFFAOYSA-N 344.691 4.612 30 1 EJEF C=C[C@@H](O)[C@H](O)CNCCCCCCCCCCCCCCCC 653767936 XKPJCGLXHSQJSA-NHCUHLMSSA-N 341.580 4.965 30 1 EJEF COc1cccc(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1 58563899 SMSZRHMUMGAFIE-SRZZPIQSSA-N 348.431 4.746 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)=O)C[C@H]12 238738593 VMHQJSMVOWLASS-WRDRWKBOSA-N 346.511 4.942 30 1 EJEF CC(=O)OC[C@@H]1C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 257381927 AXCCTUATUTWPBD-DVFOPUQSSA-N 346.511 4.778 30 1 EJEF endogenous,in-man C=CCc1cccc2nc(CCCNc3cc(C)ccc3OC)[nH]c12 587229001 LLRLOFVPONACDW-UHFFFAOYSA-N 335.451 4.653 30 1 EJEF CCCCCCCCC1=C(O)C(=O)c2cc(OC)cc(OC)c2C1=O 1857762149 PIYSEASOBVKNTH-UHFFFAOYSA-N 346.423 4.646 30 1 EJEF C=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)C=CC=C[C@H](C)CC)[C@H]2C 2356697198 MXUUQNKLLFJJGH-KHNCNGADSA-N 340.463 4.724 30 1 EJEF COc1ccc(-c2oc3cccnc3c2C#CC2(O)CCCCC2)cc1 15935056 QLHDFYUBMNMXKC-UHFFFAOYSA-N 347.414 4.550 30 3 EJEF CC(C)c1c(O)c(O)cc2c1[C@]1(C)CCCC(C)(C)C1=C(O)C2=O 14777885 GEOPBHZOKAYUQE-FQEVSTJZSA-N 330.424 4.697 30 1 EJEF biogenic C=C1CC[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CCC2)C1 169306300 BTALPKCJJIAODE-PUHATCMVSA-N 337.507 4.720 30 1 EJEF CC(=NNC(=S)Nc1cccc(Cl)c1)c1cc2ccccc2o1 261178870 VOEMGPULGVVRBO-UHFFFAOYSA-N 343.839 4.797 30 1 EJEF C=C(CCCC(C)=CCCC(C)=CC(=O)O)C1=CC(=O)C(C)(C)O1 2356610932 CNIBWXSAEBRLEQ-UHFFFAOYSA-N 332.440 4.732 30 1 EJEF Cc1ccc(/C=C2/C(=O)/C(=C/c3ccc(C)cc3)[C@@H]3CC[C@@H]2N3C)cc1 101257984 VLYUIVIDNVEYLV-KXSHQAFDSA-N 343.470 4.816 30 1 EJEF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H]1[C@@H](CC#N)C1(C)C)CC2=O 587470668 VWSUJLNJPXLVHS-WHSLLNHNSA-N 341.451 4.645 30 1 EJEF Cc1cc(-c2[nH]c3cc(F)ccc3c2C#N)c(C)n1CC(F)(F)F 587634464 ZYXBSRHVJGYTOW-UHFFFAOYSA-N 335.304 4.826 30 1 EJEF CCCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C#N 587903648 LSFIBOAFXHUKJV-UHFFFAOYSA-N 339.822 4.799 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=C\C=N\O 1857570653 PISNLBSRVGDYRY-OJAUTPCISA-N 329.484 4.697 30 1 EJEF C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 40379493 PSORHSVNOKESRG-VVLNONDKSA-N 330.413 4.696 30 1 EJEF C=CCn1c(-c2ccccc2)cs/c1=N\N=C/C=C/c1ccco1 169328530 OXPOMBHJZSWCRM-FCCRWKSRSA-N 335.432 4.596 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1 587085555 ZLLIJWALKCCVSO-UHFFFAOYSA-N 339.185 4.957 30 1 EJEF Fc1cc(C(F)(F)F)ccc1-c1nc2cc(C(F)(F)F)cnc2[nH]1 587108874 HNYAXRSDFCYHBN-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF C=CC(C)(C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587954405 SRBNVDFIHDTLQZ-UHFFFAOYSA-N 349.150 4.688 30 1 EJEF C[C@H](CCCc1ccoc1)C[C@H](O)C[C@]1(C)O[C@H]1CCc1ccoc1 2356540843 AUEKROIOGGQZNX-SEVLPDGMSA-N 346.467 4.763 30 1 EJEF C[C@H](C=O)CCCCCCCCC[C@@H](C=CC(=O)O)Nc1ccc[nH]1 2356771152 RDLAKQQYMAFHMO-ROUUACIJSA-N 348.487 4.782 30 1 EJEF CN(CCC#N)[C@@H](/C(O)=N/C1CCCCC1)c1ccc(Cl)cc1 34861447 LIOFLYYREOTUCD-QGZVFWFLSA-N 333.863 4.516 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 103873926 VHMAWTSFBBMVHZ-PQMNFKMDSA-N 345.464 4.756 30 1 EJEF N#Cc1ccc(-c2csc(/N=N/Cc3ccc4c(c3)OCO4)n2)cc1 169728141 VLPGCJKNDNOGDU-LSDHQDQOSA-N 348.387 4.694 30 1 EJEF Cc1c(Br)cc2nc(-c3ccc(C#N)c(F)c3)[nH]c2c1C 587143968 GLIRVEDUBZUAFE-UHFFFAOYSA-N 344.187 4.620 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)nc2c(OC)cccc12 587911059 GOAOFZZRGILQOZ-UHFFFAOYSA-N 337.806 4.614 30 1 EJEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@@H](C)[C@@]3(OC)CC[C@@](C)(O3)[C@H]2O1 2356806449 VTJAUFLCYFETOM-GMMUJKBGSA-N 334.500 4.560 30 1 EJEF C[C@@]1(Cc2ccccc2C#N)C(=O)Nc2ccc(-c3ccccc3)cc21 61896475 QCGURDOVTVJDJB-QHCPKHFHSA-N 338.410 4.678 30 3 EJEF C[C@]1(Cc2ccccc2C#N)C(=O)Nc2ccc(-c3ccccc3)cc21 61896477 QCGURDOVTVJDJB-HSZRJFAPSA-N 338.410 4.678 30 3 EJEF CCOC(=O)[C@@H](C#N)[C@H](c1ccccc1F)c1cccc2ccccc12 28865665 BOSKVKGTHPQETE-FPOVZHCZSA-N 347.389 4.814 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2sc(S)nc12 587921229 TYBZKGQFIZNUSO-UHFFFAOYSA-N 331.849 4.647 30 1 EJEF CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC(=O)C(C)=C[C@@H]21 2356752117 FJVJQPVMJALOMF-CVEARBPZSA-N 328.452 4.915 30 1 EJEF S=C(Nc1ccccc1)Nc1ccccc1C#Cc1ccccc1 7991694 SOOYVNXZKZVAKT-UHFFFAOYSA-N 328.440 4.895 30 1 EJEF aggregator C=CCCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12 28526611 DIWGSLNGJZKMCD-NRSPTQNISA-N 328.452 4.522 30 1 EJEF O=C1/C(=C/c2ccccc2F)CSC/C1=C\c1ccccc1F 203760917 KBPXDGXOIDKBDW-KAVGSWPWSA-N 328.383 4.748 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(-c3ncsc3-c3ccccc3)nc2c1 587028360 UAXVZQJORHKOEK-UHFFFAOYSA-N 336.807 4.878 30 1 EJEF C=C1C=C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)OC)O2 2356665313 BQKUQSCJPKVGNA-RZXSNQJFSA-N 332.484 4.816 30 1 EJEF C=C(C)C1=CC=C(C)[C@H](OC)CC=C(C)C[C@H]2C=C(CC1)C(=O)O2 2356753884 NQLWXHKCOGCSFI-VQTJNVASSA-N 328.452 4.822 30 1 EJEF CC(C)=CCC[C@@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C)C3=O)O1 14593421 ANFOVQITCKSNRO-NRFANRHFSA-N 338.403 4.808 30 1 EJEF biogenic CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(F)cc3F)c2O)O1 95588583 MSMZVRINHMHZTD-QPJJXVBHSA-N 342.341 4.751 30 1 EJEF C=C1CC[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145308556 SCPIFSIRADMOGZ-RDGNZTEISA-N 346.511 4.820 30 1 EJEF O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(Cl)cc1 1640467 WJFHBAKCISCWCM-UHFFFAOYSA-N 327.811 4.564 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@@H]3CS3)[C@@H]1CCC2=O 13649836 GUKQEUWOWNEIPA-MIBLLKTRSA-N 344.520 4.573 30 1 EJEF C[C@H](C=O)CCCCCCCCC[C@H](/C=C/C(=O)O)Nc1[cH-]ccn1 85510418 MIAGQMAMWKBONW-DPYIKZRWSA-N 347.479 4.568 30 1 EJEF biogenic,in-vitro CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(O)=CC3=C[C@H]12 85636897 LOCMLXSTDCXZFJ-QIJZPMMNSA-N 328.452 4.853 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@@](C)(COC(C)=O)CCC[C@@]23C)[C@H]1O 238731744 CZYLKMDUSDISJG-ILHTXMRTSA-N 346.511 4.656 30 1 EJEF N#Cc1cc2[nH]c(-c3cc4c(s3)CCC4)nc2cc1C(F)(F)F 587032789 ATNAHGLBBBDXME-UHFFFAOYSA-N 333.338 4.671 30 1 EJEF CCCc1c(O)ccc2c1O[C@H](c1cccc(C#N)c1Cl)CC2=O 587459049 BHRVGWWFWOCSLR-KRWDZBQOSA-N 341.794 4.576 30 1 EJEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3ccc(C#N)cc32)N1 962946890 MDFGEKZYVKKJQV-UZUQRXQVSA-N 341.458 4.544 30 1 EJEF CCCCCCC=CCCCC[C@H](CCN)C[C@H](C(=O)O)[C@H](C)O 2356322661 WRUCFUNVMYXLNX-OTWHNJEPSA-N 341.536 4.510 30 1 EJEF C=CCCCCCC/C=C\CCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 38493450 NEXGGVMUFWSJFQ-VLTCRDJCSA-N 337.504 4.696 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C/C=N/O)CC[C@H]12 253632701 ANMNVBUOFSRPMF-YMZJCLPYSA-N 331.500 4.776 30 1 EJEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4ccc(O)cc4)c3)[nH]c12 586898341 HHGQAZJVIPYJLK-UHFFFAOYSA-N 346.777 4.523 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C[C@@H](C)CC2 587908132 UPZMOXMPKYBPLE-AWEZNQCLSA-N 338.834 4.904 30 1 EJEF O=C1C=C(c2cccc(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 36382219 IVOOVWYMSUFZRN-OAHLLOKOSA-N 326.779 4.599 30 3 EJEF N#Cc1ccccc1-c1ccc2ncnc(NCc3cccs3)c2c1 4266101 CXXALGGUWPOSEU-UHFFFAOYSA-N 342.427 4.842 30 1 EJEF CCO/C=N/c1c(C#N)cc(-c2ccc(F)cc2)n1-c1ccccc1 64436667 LVHWYDWIZQVSMF-OEAKJJBVSA-N 333.366 4.851 30 1 EJEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2cccc(-c3ccccc3)c12 202401781 FLLBDPYKLMDAKE-UHFFFAOYSA-N 338.366 4.867 30 1 EJEF C=CCCC[C@H]1O[C@@H]1C/C=C\C[C@H]1O[C@@H]1C[C@H]1O[C@@H]1CCCCC 238749987 XWQGXSOXZHQUNY-ZQUZIVTCSA-N 334.500 4.952 30 1 EJEF Fc1c(F)c(F)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c1F 587114033 UFMUPUNEGDVHBB-UHFFFAOYSA-N 334.194 4.805 30 1 EJEF C=C[C@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21 587813928 QRQAJRWBUBZCFD-HWPZZCPQSA-N 326.253 4.550 30 1 EJEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCC1CC2C1 963196064 QJPISIUNNYEKRX-VJMRDHJXSA-N 328.459 4.825 30 1 EJEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@@]3(C)C(C)(C)CCC[C@]23C)C1=O 2356713283 DHCQWINWRQDPJJ-RTWAWAEBSA-N 328.452 4.695 30 1 EJEF CC(C)(O)C#Cc1ccc(C2SCC(C(C)(C)C)CS2)cc1 26642116 CRDPVXXRPYMQIL-UHFFFAOYSA-N 334.550 4.950 30 1 EJEF C[C@@H](/N=C(\S)NCc1ccc(C(C)(C)C)cc1)c1ccc(N)cc1 29468651 NCSKZVSKMOWRGP-CQSZACIVSA-N 341.524 4.703 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(C)[C@H]2C1 58587052 IPVXUJZZPDSBLD-BEFAXECRSA-N 330.472 4.609 30 1 EJEF N#Cc1ccc2c(C(=O)c3cccc(SC(F)F)c3)coc2c1 587278241 KOUBZIBHRFGAJH-UHFFFAOYSA-N 329.327 4.850 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2cccnc2cc1Cl 587908642 DUPAAHVMXRDUGW-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(C)c1 587914872 PPNBKRKRYXDGKU-UHFFFAOYSA-N 340.728 4.955 30 1 EJEF C=C[C@H]1CN(CCCCc2ccccc2)CCc2ccc(OC)cc21 1772602253 RELAUZJYSYSZPY-FQEVSTJZSA-N 335.491 4.846 30 1 EJEF C=C1CC[C@H]2[C@@](C)(COC=O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 1857755360 WCXNHIXDWYWVJE-MWFWEWJRSA-N 348.483 4.749 30 1 EJEF C=C1C[C@@H](OC(=O)C=C(C)CC)C[C@@]2(C)CC[C@@H](C(=C)C(=O)O)C[C@H]12 2356460399 UEKZBGJTTLQETE-NEYJZJCJSA-N 346.467 4.668 30 1 EJEF CCCC=CCCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O 2356718337 RQLSBBXJAIBRHI-GOSISDBHSA-N 336.472 4.569 30 1 EJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC[C@H]4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@@]12C 2356719283 UEXMYUKBZWZWNP-HYFNVUGSSA-N 329.528 4.742 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](CC[C@@]1(C)O)[C@]2(C)O 2356767655 FCDUTMOGYCWFOU-NGEYSQDSSA-N 332.528 4.697 30 1 EJEF CC(C)[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13736381 HCJQBDUSGVRKSO-ZCEDUXDWSA-N 328.496 4.970 30 1 EJEF C=CCOc1ccc2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 27088299 SBCNYGWDZCNNKM-YVLHZVERSA-N 346.304 4.886 30 1 EJEF C/C1=C/CC[C@@]2(C)O[C@@H]2C[C@@H]2[C@H](C/C(C)=C\CC1)OC(=O)C21CC1 31896936 DNGHVFVRPAPXHO-QBDMKJNUSA-N 330.468 4.713 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(F)(F)F 587914004 SGPWXUZOOZCTCM-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(CNC(C)(C)C)c1 587915611 QEXMIKCJKNNIGH-UHFFFAOYSA-N 345.845 4.776 30 1 EJEF C=C[C@]1(CCC)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962631258 DKWJPRZSZBTWHL-GMAHTHKFSA-N 332.491 4.615 30 1 EJEF CN1CCc2c(Br)cccc2[C@@]1(CC#N)C1CCCCC1 963278585 CJDPJBMNFBGQBS-GOSISDBHSA-N 347.300 4.626 30 1 EJEF CSC=CC(=O)O[C@@H]1C[C@H](C)[C@@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 2356603611 HDHDUJDLKYTRAS-NRTGNBEESA-N 336.497 4.527 30 1 EJEF CCCCCCCCCCCCCC[C@H](N)CCP(=O)(O)O 14175770 XPZPTGRFTGBSAI-KRWDZBQOSA-N 335.469 4.973 30 1 EJEF COc1ccc(N/C(=N/c2ccccc2)c2cccc(OC)c2)cc1 96915008 VSNDMEZCYCZRPG-UHFFFAOYSA-N 332.403 4.894 30 1 EJEF COc1ccc2c(c1)OC/C(=C\c1ccc(Cl)cc1Cl)C2=O 103295233 BEZQFICDBODOQU-IZZDOVSWSA-N 335.186 4.661 30 1 EJEF CCCc1c(O)ccc2c1O[C@@H](C(CC)(CC)CCC#N)CC2=O 587468215 IXAYCFRQPPMSKV-GOSISDBHSA-N 329.440 4.789 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NCC(F)(F)F)cc1 587912809 OVYUKKZMXWHFME-UHFFFAOYSA-N 339.744 4.723 30 1 EJEF C=C[C@]1(C)CC[C@H]([C@]2(C)CCCC(C)(C)[C@H]2CC(=O)OC)C(=O)C1 2356338042 LDVSXMCXDQWZKB-IAECCPNBSA-N 334.500 4.944 30 1 EJEF O=C1Nc2cc3ccccc3cc2[C@](C#CC2CC2)(C(F)(F)F)O1 6584550 YLBUZRTZIIBPCU-QGZVFWFLSA-N 331.293 4.573 30 1 EJEF N#CCCN(Cc1coc(-c2cccc(F)c2)n1)C1CCCCC1 72183140 FLRHTEWPSZHKCA-UHFFFAOYSA-N 327.403 4.529 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@]21C 2356559687 LKMOGVWLLWEGRV-DOSYZEEDSA-N 346.511 4.820 30 1 EJEF C=C[C@]1(C)CC[C@H](C2=CC[C@H](C(C)(C)O)O[C@H]2OC)C[C@H]1C(=C)C 2356822276 FTSNKYLXYONSEF-DIJIZQCHSA-N 334.500 4.630 30 1 EJEF COc1ccc2c(c1)/C(=C\c1ccc(Br)cc1)C(=O)CC2 95574259 KLNJXMWNWACVGX-LICLKQGHSA-N 343.220 4.514 30 1 EJEF C=CCOC(=O)N1CC[C@@H]2C[C@@H]1c1cc(-c3ccc(OC)cc3)ccc12 102836329 SOLIZAFIALYONP-DYESRHJHSA-N 349.430 4.919 30 1 EJEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C[C@H]1OC(C)=O 238751931 LAGOKCYRDCUGGE-NDDOAYCYSA-N 348.527 4.878 30 1 EJEF C/C=C(/C)C(=O)O[C@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 14453077 ZGPJMFUBGMSEDV-CORQQEAWSA-N 328.408 4.697 30 1 EJEF biogenic COc1ccc(/C=C2\CCC/C(=C\c3ccccc3[N+](=O)[O-])C2=O)cc1 40979583 OQJMYQYBTIABDB-HBKJEHTGSA-N 349.386 4.823 30 1 EJEF N#Cc1cc2nc(/C=C\c3cccc(Cl)c3Cl)[nH]c2cc1C#N 587055183 UMKATUZUPSIPML-PLNGDYQASA-N 339.185 4.783 30 1 EJEF C[C@@H](C#N)Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502145 DXNBBXJQWAAOBD-LHSJRXKWSA-N 347.414 4.563 30 1 EJEF Cc1cccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587505368 MALBVJYBIGZWGT-QFIPXVFZSA-N 331.415 4.648 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(N2CCCC2)ccc1C 587901920 ZYOPGUIASRPDKH-UHFFFAOYSA-N 325.839 4.657 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2oc(C(=O)O)c(C)c2c1 587907348 JOXNWCLXOAUMFB-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1C(F)(F)F 587913856 LCQQHFGEQYLUBD-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF N#Cc1cc(F)c([C@H]2NCCc3cc(-c4ccccc4)ccc32)c(F)c1 962660303 ICQMLZZMLGGXND-QFIPXVFZSA-N 346.380 4.739 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356655473 GPBRQTOVZWAQMT-RMVXJAJNSA-N 332.484 4.864 30 1 EJEF CC(=O)O[C@@H]1C=C(C(C)C)[C@H]2[C@H]3CC[C@@]4(C)O[C@H]4C[C@@]3(C)CC[C@@]12C 40394632 REYNJXWOISFVHH-CGGXXNKWSA-N 346.511 4.894 30 1 EJEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/CC(=O)O)C(=O)O 64503906 VTLLVHKCLALDAF-PJDCHPBTSA-N 334.456 4.661 30 1 EJEF Cc1ccc2[nH]c(O)c(/N=N/C(S)=N/c3cccc(O)c3)c2c1 100703067 VHPDCFMMWJGVAB-FMQUCBEESA-N 326.381 4.589 30 1 EJEF COc1ccc([C@H](/N=C2\CC[C@@H](C(C)(C)C)CCN2)C2CC2)cc1 169326595 KZQXJQZBTAFPCW-YLJYHZDGSA-N 328.500 4.981 30 1 EJEF CCCc1cc(=O)oc2c1c1c(c3oc(C#N)cc32)C=CC(C)(C)O1 299854713 BDBJKKAWBXHOSQ-UHFFFAOYSA-N 335.359 4.548 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H](N=O)CCCO2 587909497 XVWKJOXZLYHNPB-QGZVFWFLSA-N 341.794 4.729 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(SC(C)(C)CN)cc1 587918899 BKUIFUJYSUOTCB-UHFFFAOYSA-N 345.895 4.578 30 1 EJEF O=C(/C=C\c1ccccc1)c1cc(O)cc2c1C[C@@H](c1ccccc1)O2 14636220 AMKOJZYLWZDFIY-GJCOWUBNSA-N 342.394 4.965 30 1 EJEF O=C1/C(=C\c2ccncc2)[C@H](c2ccc(Cl)cc2)Cn2cccc21 1903549 OMGJLQMHGRFTAP-FSEPTYSPSA-N 334.806 4.600 30 1 EJEF in-vivo CO[C@]12C=CC(=O)C=C1C1=C(CO2)[C@@H](C)CCC2=C1CCCC2(C)C 15218313 YMKZVJUNSYAWMV-FPTDNZKUSA-N 340.463 4.658 30 1 EJEF biogenic COc1c(O)c2c(c(O)c1C(C)C)[C@@H](C=O)[C@H]1C(C)(C)CCC[C@]21C 49051603 IHSCVTPHQHBWMZ-ZPDQPEGFSA-N 346.467 4.610 30 1 EJEF O=C1C[C@@H](c2ccccc2)CC(O)=C1SCc1ccc(F)cc1 299824168 BDLCGOWRHZNIQH-HNNXBMFYSA-N 328.408 4.975 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC 2356434720 BYEVUJCRIPNIBY-DIJGRCECSA-N 332.484 4.554 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C(=O)OC)[C@H]1CO1 2356491758 OTHKZJXITUPWCP-XKGFGPFHSA-N 332.484 4.674 30 1 EJEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC 2356648895 SIICCOSLUNHIQW-FJRPPFRQSA-N 336.516 4.735 30 1 EJEF C=C(C)C=CCC(C)=CCOc1ccc2ccc(=O)oc2c1OC 2356661988 XTIGDZABYWOAHX-UHFFFAOYSA-N 326.392 4.649 30 1 EJEF C[C@@H](/N=C1\CCCCCN1)c1ccc(OCCc2ccccc2)cc1 169331185 NGEVPLVHDTWCPG-GOSISDBHSA-N 336.479 4.931 30 1 EJEF C=Cc1c(C)c(O)cc2c1CC[C@@H](C(=C)C)[C@@]2(C)CCC(=O)OC 14508615 CXOXYGZFBDGZJN-LAUBAEHRSA-N 328.452 4.693 30 1 EJEF biogenic N#Cc1ccc([C@@]2(Cc3ccccc3)c3ccccc3-c3nccn32)cc1 72110216 JMXXPDWGBUIXLP-DEOSSOPVSA-N 347.421 4.770 30 1 EJEF CCCCCCC[C@H]1C[C@@H]1CCC(=O)O/C=C\C=C\COC(C)=O 138664442 SCUPHZKUVOJZFO-VECWKQJSSA-N 336.472 4.939 30 1 EJEF C=C(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1 146886195 CJORAGJJZCSQMS-UHFFFAOYSA-N 332.407 4.524 30 1 EJEF Fc1ccc(/C=N\CCNc2ccnc3cc(Cl)ccc23)cc1 1772592777 RLZMGKZJTQYPDC-MTJSOVHGSA-N 327.790 4.558 30 1 EJEF C/C(=N/O)[C@H]1CC=C2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 1857538320 MNKHZNNYOXGHTI-PZDVHFHZSA-N 329.484 4.697 30 1 EJEF C/C(=N/O)C1=CC=C2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 1857538420 GCZNCFBHXOGSAA-RXEAUQJOSA-N 325.452 4.825 30 1 EJEF COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3)c2cc1OC 13862205 ZPXZLYUKUKMOAS-UHFFFAOYSA-N 339.782 4.521 30 1 EJEF N#Cc1ccc2[nH]cc(CC[C@H]3CCCCN3CCC(F)(F)F)c2c1 45338046 XISGEAWOWDKFGS-MRXNPFEDSA-N 349.400 4.779 30 1 EJEF CCCCN1C[C@H]2CCN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1 58602648 AVRQZFFARCUFNZ-GGAORHGYSA-N 345.490 4.536 30 1 EJEF CS/C=C/C(=O)O[C@@H]1C[C@H](C)[C@]2(C)CC(=C(C)C)C(=O)C[C@H]2C1 257432818 HDHDUJDLKYTRAS-FNKXBPBDSA-N 336.497 4.527 30 1 EJEF endogenous,in-man C=CCc1cccc2nc(-c3cc(C(F)(F)F)ccc3C(=O)O)[nH]c12 587109295 LNMDBOXJXNZQSM-UHFFFAOYSA-N 346.308 4.675 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H](O)[C@@]3(C)COC(C)=O)C1 2356549588 HOEXPRMIKIXVIH-HQZKGGBDSA-N 346.511 4.656 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=CC(=O)C=C(OC)C1=O 2356703557 JPFUJFUGIFEVPN-BDRMCPCVSA-N 342.479 4.784 30 1 EJEF CCc1ccccc1/N=C1\SCC(C)(C)CN1C(=S)SC 28948351 BCJCGFRWJXBCBS-VKAVYKQESA-N 338.567 4.959 30 1 EJEF CCCCCCCN1CCC(C(=O)OCC)(c2ccccc2)CC1 36286696 SXCHHIUSEAESAN-UHFFFAOYSA-N 331.500 4.554 30 1 EJEF CCCC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 103189339 KSISTUKDXPQPRZ-UHFFFAOYSA-N 326.436 4.604 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(F)c2)/C1=C(\O)OC(C)C 103543215 OKRSEKWNFHAZGE-GMQRBVGNSA-N 343.398 4.586 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(Cl)c1Cl 587900652 UPLRWDPIPXBENG-UHFFFAOYSA-N 327.594 4.761 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)Cl)cc1 587912924 RNKDZKUAGRSRRA-UHFFFAOYSA-N 343.156 4.916 30 1 EJEF O=C1/C(=C/c2ccccc2Cl)COc2ccc(Br)cc21 1630136 ZLINSEGMPZIPTQ-YRNVUSSQSA-N 349.611 4.761 30 1 EJEF CC(C)=CCC/C(C)=C/Cc1c(O)ccc2c1C(=O)C(O)=C(C)C2=O 5543713 XHKLLPVKSUHZSJ-MDWZMJQESA-N 340.419 4.838 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccs2)/C1=C(\O)OC(C)C 19798974 WTMARHGBLDWSET-XMGGNUPJSA-N 331.437 4.508 30 1 EJEF Cc1cc(N/N=C\c2cccc(Br)c2)nc2ccccc12 33932461 AJRBETIWQJTFET-ODLFYWEKSA-N 340.224 4.752 30 1 EJEF C=C1CC[C@H](C(C)C)[C@@H]2CC[C@]3(C)[C@H]([C@H]12)[C@@](C)(O)CC[C@H]3OC(C)=O 34199588 VKVKRWCFWFACCV-LVXVCZMBSA-N 348.527 4.734 30 1 EJEF C/C(COc1ccccc1)=N\Nc1nc(-c2ccc(F)cc2)cs1 95575073 LHTJHKXGNHROFY-FYJGNVAPSA-N 341.411 4.816 30 1 EJEF CN(C)c1ccc([C@@H](C/C(=N/O)c2ccncc2)c2ccccc2)cc1 96273744 YOTOLLDMPKUKJI-INZAYJCZSA-N 345.446 4.548 30 1 EJEF CN=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@H]1C(C)C 1857758599 QNPGETHAJAYAIB-KRWDZBQOSA-N 325.843 4.656 30 1 EJEF C=C(C1CCCCC1)[C@@H]1C[C@@H]2[C@@H](CC[C@@]2(C)O)[C@@]2(O)CC=C[C@H]1C2 2356359238 GQOGLVAIPPVDFM-IUVRRTPNSA-N 330.512 4.617 30 1 EJEF Cc1cccc(Nc2c(C#N)c(Cl)c(C#N)c(Cl)c2C#N)c1C 3607234 UJTHFLSJKIQZMO-UHFFFAOYSA-N 341.201 4.969 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C=C1C(C)(C)CCC[C@@]12C 14774036 HZYJQLGMKDQTNI-NRFANRHFSA-N 344.451 4.820 30 1 EJEF biogenic CC(Nc1ccccc1Cl)=C1C(=O)CC(c2ccccc2)CC1=O 169344562 CWNBUMZMXKMIAI-UHFFFAOYSA-N 339.822 4.742 30 1 EJEF C=CCn1c(-c2ccc(C)cc2C)cs/c1=N\C(=O)c1ccccc1 299829826 SIUZEXLYAABLCJ-DQRAZIAOSA-N 348.471 4.761 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C=O)sc2c1 587920399 HFBSXGIEVQPOOZ-UHFFFAOYSA-N 326.804 4.776 30 1 EJEF CCOC(=O)c1nc(C2CCCCC2)sc1-c1cccc(C#N)c1 1857535750 DQOCRLRXQWUOLQ-UHFFFAOYSA-N 340.448 4.906 30 1 EJEF CCCCCCC=CCCC[C@H](CCCC(=O)O)C[C@H](O)[C@@H](C)O 2356771067 OUVOCFDBECORIS-QRVBRYPASA-N 342.520 4.686 30 1 EJEF C=C1CCC[C@H](C)[C@H]1Cc1cc(OC)c(Br)cc1O 13755727 HXJXFIBSBUSEJX-AAEUAGOBSA-N 325.246 4.698 30 1 EJEF N#Cc1ccc(-c2ccc3cc(CC[C@@H]4CCNC4)ccc3c2)cc1 28900937 ASDHDZRREGFVSE-LJQANCHMSA-N 326.443 4.921 30 1 EJEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(F)cc1)C2 102064595 YPERCFADQXNEJU-NJYVYQBISA-N 338.426 4.544 30 1 EJEF C#CCC1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CCCCC1 586877614 HAHYWFKYBFVCSH-UHFFFAOYSA-N 331.341 4.679 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C=O)csc12 587921053 TUYKOMMMCYDHAO-UHFFFAOYSA-N 326.804 4.776 30 1 EJEF COc1c(C#N)c2c3ccccc3n(C)c2c2[nH]c3ccccc3c12 45353984 KSKOUIBXIGPFNH-UHFFFAOYSA-N 325.371 4.846 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 238775957 LPLVHEIZIMARCP-HKMFKMAHSA-N 334.500 4.657 30 1 EJEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Cl)nc(Cl)c2[nH]1 587067107 NXEALXOHCYUZAL-UHFFFAOYSA-N 336.609 4.626 30 1 EJEF COc1ccc(Cl)cc1C#Cc1csc(CSC(C)=O)c1 587919215 VGCUESBAWPFEFV-UHFFFAOYSA-N 336.865 4.590 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@H]2[C@@H](C)C=CC=C(C)C 2356610025 SMMDHWDLQAVOMO-LZWOXQAQSA-N 328.452 4.560 30 1 EJEF CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)NO 36222979 MCJRKZOQFAOCAM-CABOLEKPSA-N 335.488 4.608 30 1 EJEF CCCCCCCCCCc1nc2c(c(C)c1OC(C)=O)CCN2C 84670468 NANLTPJACFKZBA-UHFFFAOYSA-N 346.515 4.991 30 1 EJEF CCCCCC[C@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 100033883 MHQOLAHBVMQEIB-SFHVURJKSA-N 325.452 4.940 30 1 EJEF C[C@]1([C@@H](C#N)c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504471 HHYFEDYISIMHMP-SIKLNZKXSA-N 349.405 4.736 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2ccccc2nc1Cl 587903477 SJBIMXHUVPQYKA-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356404870 ZPIMNSSFJAWUGM-OOSNJVJTSA-N 334.500 4.656 30 1 EJEF CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4C(=O)CC[C@@]43C)[C@]2(C)CC[C@H]1O 2356688348 WNSVHUKQYKENBT-OHLMWPLVSA-N 330.512 4.905 30 1 EJEF CC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1cccc2ccccc12 4847187 AHUJEHNCELKRLY-ZGZCKBCJSA-N 328.411 4.736 30 1 EJEF Cc1cc(C)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1 5930599 FOAAECKTFHPTHX-UHFFFAOYSA-N 330.391 4.809 30 1 EJEF CC1=C2c3ccc(O)cc3C[C@]2(Cc2ccc(Cl)cc2)CCC1=O 34633849 VXUQQBKYGQBLBA-OAQYLSRUSA-N 338.834 4.967 30 1 EJEF CC(=O)CSC(/C=C\c1ccc(N(C)C)cc1)=Nc1ccccc1 253683235 MAGIGMORSYCBNE-SCFVUXMNSA-N 338.476 4.818 30 1 EJEF CCc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587508573 WLTHFKXLJFJCEA-QHCPKHFHSA-N 345.442 4.902 30 1 EJEF C=C(C)CC[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587811776 HGBFNCJJVXMUEP-ZBEGNZNMSA-N 326.253 4.694 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc([N+](=O)[O-])cc1Cl 587898267 HSHRGXOVHOQYLP-UHFFFAOYSA-N 336.174 4.504 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@H]2[C@@H](OC(C)=O)C1 2356564901 ICHSDMXTKNHIEL-LDGXZYHYSA-N 346.511 4.654 30 1 EJEF C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(OCC2CC2)cc13 29399137 XKEBIAITMUJLIK-PUHATCMVSA-N 337.507 4.720 30 1 EJEF N#Cc1c(-c2ccccc2)cn(-c2ccc(Cl)c(Cl)c2)c1N 53229543 UABRDFWDEYXQDR-UHFFFAOYSA-N 328.202 4.905 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CCC2)s1 587921177 WMEVGFHEKJJMOJ-UHFFFAOYSA-N 327.836 4.755 30 1 EJEF COc1ccc(C/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)cc1 1772617550 BAILLQRSDACWRR-UHFFFAOYSA-N 332.513 4.615 30 1 EJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@@]2(CCC1CCCC1)[C@@H](N)C=O 2356364507 XHXICMNCLDMENI-UQMNPMOSSA-N 329.528 4.728 30 1 EJEF C[C@@H]1CC[C@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@]31[C@]2(C)C1CCCCC1 2356770511 XNIXJJPAGHZPBC-CQXYMJHCSA-N 330.468 4.609 30 1 EJEF COc1ccc(/C=N/c2cc(C(C)(C)C)c(O)cc2C)cc1OC 95598021 IHGDZOWIODMCFM-CIAFOILYSA-N 327.424 4.766 30 1 EJEF CCCCCCCC[C@H]1CCC(=O)N1CCCCCCC(=O)O 169346974 OWZRJLNXWJWGCF-KRWDZBQOSA-N 325.493 4.763 30 1 EJEF C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@@H](OCC)[C@H]1C3 238769950 SEBSSAWZGCYWIL-YVWHSVIMSA-N 344.495 4.975 30 1 EJEF C[C@H](C#N)C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587501922 CUTLKPJMNUOINV-QMHKHESXSA-N 345.442 4.976 30 1 EJEF Nc1ccc(C(=O)/C=C/C2=Cc3c(ccc4ccccc34)OC2)cc1 1857597121 ZQUIBGMJGZXNHZ-VZUCSPMQSA-N 327.383 4.637 30 1 EJEF C[C@@H]1CC(C)(C)N(c2ccccc2)N1[C@H](S)Nc1ccccc1 2356814898 CMHYASSAJHXBKP-CRAIPNDOSA-N 327.497 4.606 30 1 EJEF C=C1CC[C@@](C)(c2cc(Br)c(C)cc2OC(C)=O)[C@H]1C 34256210 LVYHDYGLTMWWKI-YVEFUNNKSA-N 337.257 4.927 30 1 EJEF biogenic COC1=CC(=O)C=C(C[C@]2(C)C[C@H](C)[C@@H]3CCC=C(C)[C@@]3(C)C2)C1=O 238756126 WAAPADPEUWXEFQ-RIVOMEERSA-N 342.479 4.784 30 1 EJEF CCCCCCCCCc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 43394074 NAXFTKUNZSJQRK-ROUUACIJSA-N 335.513 4.768 30 1 EJEF C=C(C)[C@H]1CC[C@@]2(C)C[C@@H](OC(C)=O)/C(CO)=C/CC/C(C)=C/C[C@H]12 143481149 NYEBMQJPLBYHSD-WNCVYREHSA-N 346.511 4.966 30 1 EJEF N#Cc1cc2nc(/C=C/c3ccc(F)cc3F)[nH]c2cc1C(F)(F)F 587148198 GLSRIKXAVIFWTJ-DUXPYHPUSA-N 349.262 4.902 30 1 EJEF CC[C@H](S)[C@H](C)[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587843307 IIYBDWVTVNSHRT-WDQYXFPCSA-N 346.309 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(F)(F)F)c1 587913828 JZHXUYHPDIFXGE-UHFFFAOYSA-N 328.692 4.906 30 1 EJEF C=C1CC[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@@H]2C=C(CO)C[C@@H](OC(C)=O)[C@@H]12 2356804511 ZDZOSEOBJNWVFT-QANWUKQVSA-N 346.511 4.511 30 1 EJEF C=CCC(C)(C)[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587817572 CRRJKDRYHHZRDD-BMIGLBTASA-N 326.253 4.766 30 1 EJEF N#C[C@H](c1cccc(Cl)c1)[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21 963106277 RHAAEMIJWSPILW-SXLOBPIMSA-N 340.829 4.848 30 1 EJEF Cc1nc(C)c(/C=C/C(=O)/C=C/c2ccc3ccccc3c2)nc1C 1857541255 REHRQNJOVLYKEG-GNDASISDSA-N 328.415 4.851 30 1 EJEF Cc1cccc(-c2nn3c(c2-c2ccncc2)[C@@H](C)C(C)(C)C3)c1C#N 1857769481 NJDIIXHOFOAUSB-OAHLLOKOSA-N 342.446 4.936 30 1 EJEF CCCCC/C=C1/C(=O)c2c(cc3cc(O)cc(O)c3c2O)C[C@H]1C 28370206 POIPVQKDXXEZDL-DYPRAHPUSA-N 340.419 4.838 30 1 EJEF C=CC[C@@H]1Oc2cccc(OC)c2-c2ccc3[nH]c(=O)cc(C)c3c21 29043219 AIHZOMOUVPLYEC-INIZCTEOSA-N 333.387 4.522 30 1 EJEF CC/C(=N\c1ccccc1O)C1=C(O)C[C@H](c2ccccc2)CC1=O 84587561 OYEXBLJSQNSVAA-QIIGAIICSA-N 335.403 4.834 30 1 EJEF N#Cc1c(Cl)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587499973 XAPWITHIYYXASB-IBGZPJMESA-N 337.806 4.797 30 1 EJEF CC(C)=CCCC(C)=CCCC(C)=CC[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O 2356668103 DKOXVDVXOYHFHV-YPAWHYETSA-N 344.495 4.823 30 1 EJEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](C[C@@H](C)[C@@]4(OC)CC[C@@]3(C)O4)[C@@H]12 2356806454 VTJAUFLCYFETOM-SABPTEDYSA-N 334.500 4.560 30 1 EJEF CCCCCCCCC[C@@H]1C[C@@H](O)[C@H]2CN1O[C@H]2c1ccccc1 2356873335 ZEKACHFYLSYPOC-NCYKPQTJSA-N 331.500 4.865 30 1 EJEF C/C(=N\C12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 3915176 MUPHPNVOYHVQLZ-UHFFFAOYSA-N 326.528 4.932 30 1 EJEF CCCCCCCCCCN1C(=O)/C(=C\C(=O)O)c2ccccc21 49878719 LIUQXAWYSKFADK-ICFOKQHNSA-N 329.440 4.642 30 1 EJEF in-vivo CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)/C=C/c1ccc(-n2cncn2)cc1 96909859 GDQBVRSJIRMIRX-ASYFPHALSA-N 347.462 4.788 30 1 EJEF CCO/C(O)=C(/C=C\C(=O)c1ccccc1)Sc1ccccc1 100661462 UFNHQXDQGHGRGP-WUNLZOIISA-N 326.417 4.981 30 1 EJEF O=C(/C=C/c1cccc2ccccc12)c1c(O)c2ccccc2oc1=O 103212240 FEQMOAFTQOGUTP-OUKQBFOZSA-N 342.350 4.548 30 1 EJEF C/C=C(\C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 222412995 ZGPJMFUBGMSEDV-NYXXMEGPSA-N 328.408 4.697 30 1 EJEF C=C[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21 587811905 IGLINFMCBYQATF-HWPZZCPQSA-N 326.253 4.550 30 1 EJEF C=CC(C)(C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587954112 CXGUJMXUDHTWFL-UHFFFAOYSA-N 337.261 4.824 30 1 EJEF C=C(C[C@H](C=C(C)C)OC(C)=O)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12 2356468671 LUPDHBLMFRBDDB-VSVKVDRGSA-N 346.511 4.510 30 1 EJEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356766782 BJANWPXNKOLWEW-RMVXJAJNSA-N 334.500 4.657 30 1 EJEF Cc1c/c(=N/N=C/c2ccc(F)cc2)c2cc(C(F)(F)F)ccc2[nH]1 45303057 NFQKGVYYLWFWHY-AUEPDCJTSA-N 347.315 4.569 30 1 EJEF O/N=C(/c1ccnc(Oc2ccc(Cl)cc2)c1)N1CCCCCC1 72183887 PKZPAAKYGMYVQH-UZYVYHOESA-N 345.830 4.539 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1[C@@H](O)c1ccccc1 587901607 KIJZJHHNVFWDHF-QFIPXVFZSA-N 348.829 4.830 30 1 EJEF S=C(N/N=C/c1c[nH]c2ccccc12)Nc1cccc2ccccc12 1857629472 XRNDMOIXFFVWMZ-LPYMAVHISA-N 344.443 4.642 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)CC[C@]3(C)C(C)=CCC[C@@H]3[C@@H]2C)C1=O 2356337590 XTCHHUSMSVQHIH-HOWVWPRWSA-N 342.479 4.784 30 1 EJEF CCCCCCCCCCNC(=O)CCCCCOC(=O)OCC 43511602 UXJAGTGCKFONIH-UHFFFAOYSA-N 343.508 4.977 30 1 EJEF COc1ccc2c(c1)CCC(=O)/C2=C/c1ccc(Br)cc1 103072606 SJRXGUROZNQGGU-LICLKQGHSA-N 343.220 4.514 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCC(C)C)c1C#N 587900973 WWCWMQRPIIXKAT-UHFFFAOYSA-N 339.822 4.655 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)c1ccccc1 587901648 LYTIJBQIXVPGIL-UHFFFAOYSA-N 346.813 4.979 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2nc(C)[nH]c12 587911265 BPFPMSCXUNNOHE-UHFFFAOYSA-N 331.202 4.587 30 1 EJEF CC(=Nc1cccc2ccccc12)c1c(O)n(C)c2ccccc2c1=O 2356828960 IMZXZAZJRHNYGO-UHFFFAOYSA-N 342.398 4.538 30 1 EJEF N#CCc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 28972779 UMENCAWCXPNLLJ-UHFFFAOYSA-N 336.778 4.918 30 1 EJEF CC(=O)OC[C@H]1C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100780623 AXCCTUATUTWPBD-NWDASVTGSA-N 346.511 4.778 30 1 EJEF endogenous,in-man CCCCCCCNC(=O)Oc1ccc2c(c1)[C@H]1CCN(C)[C@H]2C1 169316764 IPVXUJZZPDSBLD-KXBFYZLASA-N 330.472 4.609 30 1 EJEF C=C[C@]1(C)CC[C@@]2(C)[C@@H]3CC[C@@H](OC(C)=O)[C@](C)(CO)C3=CC[C@@H]2C1 238764530 SMMXZIBVEWLYJU-FLCGDVNSSA-N 346.511 4.656 30 1 EJEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@H](CN3CCCC3)C2=O)cc1 5732444 OPQUPGADHQYHSJ-HOHWLGBASA-N 339.523 4.990 30 1 EJEF COc1cc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc(OC)c1 95597686 LQVXXMBNQOFZDU-GDAWTGGTSA-N 334.415 4.924 30 1 EJEF C=C[C@]1(C)C=C2[C@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 653717518 HFOLZMWCFNQFSB-MMGCJVFTSA-N 346.511 4.798 30 1 EJEF Cc1cc(C)c(Oc2cnc(N)c(Nc3ccc(C#N)cc3)c2)c(C)c1 1857646118 HVKWUCWSHYGGHT-UHFFFAOYSA-N 344.418 4.997 30 1 EJEF CCOC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C)cc(Cl)cc12 587624890 WENSLVAPOMXLBX-UHFFFAOYSA-N 338.794 4.845 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@@H]1CC[C@H](C)CCO 2356617111 RBLSXVITVQCZSU-WYBOHUHJSA-N 336.516 4.737 30 1 EJEF CCCCCCCCCCCCSC(=S)N[C@H]1CCOC1=O 96929102 QQZCGWIRCHCWQG-HNNXBMFYSA-N 345.574 4.831 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(OCc2ccccc2)n1 587910860 WETPDZZLZDMNRY-UHFFFAOYSA-N 349.817 4.722 30 1 EJEF CC=C1C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@@]12C 2356561799 GOMRCYPDGYPDER-PBXDEEKDSA-N 327.512 4.663 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@](C)(COC(C)=O)CCC[C@@]23C)[C@@H]1O 2356592590 CZYLKMDUSDISJG-BTOHRNCKSA-N 346.511 4.656 30 1 EJEF CCCCCCCCCCCCCCCC=C[C@H](O)[C@H](N)CO 2356755396 HTJSZHKGNMXZJN-UXHICEINSA-N 327.553 4.704 30 1 EJEF OCCCCC#Cc1ccccc1C#Cc1cccc(C(F)(F)F)c1 28648768 IVFZKGFLNSPMII-UHFFFAOYSA-N 342.360 4.619 30 1 EJEF O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl)NO 84652643 BRIDIVBDLPUCBR-VMPITWQZSA-N 341.716 4.544 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(SC(F)(F)F)nc1 587914653 KQJYUSBHVQHHAJ-UHFFFAOYSA-N 343.757 4.755 30 1 EJEF O=C(/C=C/c1cc(Br)ccc1O)c1cc2ccccc2[nH]1 1772588284 AEJSYWFSIMVPNP-FNORWQNLSA-N 342.192 4.532 30 1 EJEF Cc1ccccc1/N=N/c1sc(NN=C2CCN(C)CC2)nc1C 1857752369 WBHQYVHXXZTLHM-QZQOTICOSA-N 342.472 4.669 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=CC(=O)O[C@H]1OC 2356442333 YJIFAJKCEIRDDQ-VGUOSERISA-N 330.468 4.797 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@H](C)CC[C@@H]2[C@H](C)CCC=C(C)C 2356671398 YDSMAAMREUSOON-IIAWOOMASA-N 330.468 4.784 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 5132119 QYCOHMYDSOZCQD-IDVMRNNNSA-N 334.456 4.661 30 1 EJEF CSC1=C2CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 58482395 BZYIICZUVPPSEB-QEUSRBKZSA-N 332.509 4.778 30 1 EJEF N#Cc1ncc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)s1 587022331 PZOQRDHMIIHORT-UHFFFAOYSA-N 334.429 4.709 30 1 EJEF CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903742 OJGCVMCCDIKPPQ-UHFFFAOYSA-N 333.214 4.995 30 1 EJEF Cc1cc(C)cc([C@]2(CC#N)c3c(F)cccc3C[C@@H]3CCCN32)c1 963098786 HFAFJHAWOHIJBP-SIKLNZKXSA-N 334.438 4.620 30 1 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)=CC(=O)OC 2356446186 AKIRMBMADXTLAC-SQBLYHGDSA-N 348.483 4.749 30 1 EJEF CCCc1nnc(/N=C/c2cc(-c3ccccc3)sc2O)s1 3633376 YYKHVGPOJVMNFB-LICLKQGHSA-N 329.450 4.675 30 1 EJEF CCOC(OCC)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906313 ZRZZFZGGDXDBTD-UHFFFAOYSA-N 344.838 4.820 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1F 587914375 CKEMSPAKSHBVRG-UHFFFAOYSA-N 344.691 4.786 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nccs2)c1 587920213 ABDPRIVBDWGOJO-UHFFFAOYSA-N 325.820 4.872 30 1 EJEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)c(Cl)c1 28255175 JYNMYKBOYLNHJU-UHFFFAOYSA-N 344.201 4.902 30 1 EJEF CCOC(=O)[C@@]1(CCCc2ccc(Cl)cc2)OC12CCCCC2 40466520 PFKJTPXDKSWMRC-LJQANCHMSA-N 336.859 4.698 30 1 EJEF N#Cc1ccc2[nH]cc([C@H]3CC[C@H](NCc4ccccc4)CC3)c2c1 100808115 DERACDLDOCQASG-KDURUIRLSA-N 329.447 4.856 30 1 EJEF CCCCC(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2 103189342 SYCXKPOPNLPIDO-UHFFFAOYSA-N 340.463 4.994 30 1 EJEF CCCCCCCCCCCCCC/C(C(=O)O)=C(\CO)C(=O)O 135868373 HUKMTJUWLLAIHW-MSUUIHNZSA-N 342.476 4.536 30 1 EJEF Cc1c(-c2nc3ccc(C#N)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165932 HZSBHZJPXOPGSZ-UHFFFAOYSA-N 330.366 4.555 30 1 EJEF C[C@H]1CCCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1 13859981 MJKGHXXXMDVBEW-SFHVURJKSA-N 334.463 4.726 30 1 EJEF CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21 84634420 NTGQJVIKJFLGSW-UHFFFAOYSA-N 330.309 4.533 30 1 EJEF CCCSc1c(Cl)c(N)c(C#N)c(SCCC)c1C#N 96909234 KPWKMBUKPVTYFV-UHFFFAOYSA-N 325.890 4.670 30 1 EJEF CCCCn1cc2c3c(c(-c4ccccc4)ccc3c1=O)C(=O)C(O)=C2 238784700 YPHBYPBCEXTGDG-UHFFFAOYSA-N 345.398 4.564 30 1 EJEF O=C(/C=C\c1ccc([N+](=O)[O-])cc1)c1coc2ccc(Cl)cc12 587277036 ZTERJRKPCAOJER-CLTKARDFSA-N 327.723 4.891 30 1 EJEF N#Cc1ccc2[nH]cc([C@@H]3CC[C@H](NCCc4ccccc4)C3)c2c1 64454066 BEWBVHFXPZGUFG-MOPGFXCFSA-N 329.447 4.508 30 1 EJEF CCCCCSc1nc(-c2ccc(C(C)C)cc2)c(C#N)c(=O)[nH]1 103219118 LPGOZCBLNJHJKM-UHFFFAOYSA-N 341.480 4.714 30 1 EJEF CC[C@H](C)O/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1 103872974 CSOBNZYDVJDYDW-NSZXEKRTSA-N 345.464 4.898 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC/C(C)=C/CO 238757516 BOVFKJJRUSBLPS-LCYMFIOTSA-N 334.500 4.959 30 1 EJEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2OC)c(O)c1 238782679 FVFSCHRRNOKQPV-UHFFFAOYSA-N 326.392 4.659 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1C(F)(F)F 587913733 FDHVNNIKCANMGN-UHFFFAOYSA-N 335.712 4.639 30 1 EJEF N#C[C@H](c1cccc(Cl)c1)[C@H]1c2ccc(F)cc2C[C@H]2CCCN12 963106273 RHAAEMIJWSPILW-MISYRCLQSA-N 340.829 4.848 30 1 EJEF C=C(C)C=Cc1c(OC)cc(O)c2c1O[C@@H](c1ccccc1)CC2=O 2356743502 HIVLZZCXKATCJB-GOSISDBHSA-N 336.387 4.697 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CCC2)C1 5751819 AZJPPZHRNFQRRE-RAKGIWIYSA-N 337.507 4.663 30 1 EJEF in-vitro N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3sccc23)c1 167764035 HHYVQAQMXWBXIV-UHFFFAOYSA-N 345.383 4.763 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(OC(C)C)c1 587902431 UNPFSRDVVVAJPL-UHFFFAOYSA-N 330.811 4.544 30 1 EJEF CC=C(C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@@H](C)[C@]21C 2356522215 ZGPJMFUBGMSEDV-CFSSXQINSA-N 328.408 4.697 30 1 EJEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]21)CC4=NO 254003170 SIEBAZVBQXPWFH-RHIYDUGSSA-N 347.499 4.793 30 3 EJEF CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254014639 YGMDGLJSAVHRSV-BPADXHFQSA-N 344.495 4.696 30 3 EJEF Cc1cccc(-c2nc3ccc(-c4nc5cc(C#N)ccc5[nH]4)cc3[nH]2)c1 13652024 YNTXCUOVZWOCQV-UHFFFAOYSA-N 349.397 4.953 30 1 EJEF COc1cc(OC)c(C(=O)/C=C/c2ccc3ccccc3c2)c(OC)c1 13827219 ZOSLPQDQWANFEF-PKNBQFBNSA-N 348.398 4.762 30 1 EJEF CCCCCCCCCC(=O)N1N=C2C(C)=CC=C[C@]2(C)CN1C 43587396 NKRPCAXZQUYRNQ-HXUWFJFHSA-N 331.504 4.695 30 1 EJEF CC(C)c1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1 169706153 VJLAAPXDNVBUOL-SFHVURJKSA-N 345.486 4.667 30 1 EJEF COc1ccc(-c2ccn3c(-c4ccc(CC#N)cc4)cnc3c2)cc1 299859573 IGVLJYFGVZCDLY-UHFFFAOYSA-N 339.398 4.743 30 1 EJEF C=CCC[C@]1(CC)N[C@H](C)Cc2ccc(F)c(Br)c21 587813023 MOBDKWKJCIWJAM-BZNIZROVSA-N 326.253 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(F)c(OC)c(Cl)c1 587914612 DVWHZFNAKAFFMB-UHFFFAOYSA-N 325.166 4.550 30 1 EJEF CCCCCCCCCCCCCC[C@@H](C(=O)O)[C@@H](O)CCCO 2356410606 PYCBRPGRHHQNSQ-MOPGFXCFSA-N 344.536 4.912 30 1 EJEF C[C@]12C[C@H](CCCC#N)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 13651924 OCNCEMWOQHXBOF-USUWBSJTSA-N 339.479 4.529 30 1 EJEF COc1cc(OC)cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c1 84633003 IPIQSXNQZBHQPY-VMPITWQZSA-N 336.309 4.619 30 1 EJEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 238734019 HPQKNJHVWUWAOR-AVQZXHFCSA-N 336.472 4.741 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)c2ccccc2)cc1 587906182 UCWLZYFHDDDLPQ-JOCHJYFZSA-N 347.845 4.797 30 1 EJEF CO[C@]1(C)C=C[C@H](C(C)C)CCC(C)=CCC[C@]2(C)O[C@@H]2[C@H](O)C1 1857742370 TWRIPAVLXRTSCN-ONUIULTDSA-N 336.516 4.649 30 1 EJEF CCOC(=O)[C@@H](C#N)[C@@H](c1ccccc1)c1cccc2ccccc12 1767381 KNVTZIDAGQXKIV-SFTDATJTSA-N 329.399 4.675 30 1 EJEF CCCCCCCCCCNC(=O)c1c[nH]c(-c2ccccc2)n1 42888434 CVQICRHVRWQRRO-UHFFFAOYSA-N 327.472 4.947 30 1 EJEF CC#C[C@@H](CC(=O)O)c1ccc(Oc2ccc(C#N)cc2Cl)cc1 71333125 FGWIQWCSFPANHU-HNNXBMFYSA-N 339.778 4.586 30 1 EJEF C#CCCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](C)[C@@H]1O 195803602 XQMNRPUXUUOJTM-IHVLYLRMSA-N 334.500 4.924 30 1 EJEF N#Cc1ccc2[nH]cc(/C=N/c3sc4c(c3C#N)CCCCC4)c2c1 653861148 MCOADJHYGATYKU-WYMPLXKRSA-N 344.443 4.992 30 1 EJEF C[C@@H]1CC(C)(C)N(c2ccccc2)N1[C@@H](S)Nc1ccccc1 2356814900 CMHYASSAJHXBKP-QAPCUYQASA-N 327.497 4.606 30 1 EJEF C=CC(C)(C)c1c(OC)cc2c(c1O)C(=O)C[C@H](c1ccccc1)O2 49070028 AJMQYQHLQAGFKR-OAHLLOKOSA-N 338.403 4.571 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccccc1OCC(C)C 587898257 HIJLRQXNNWPRSR-UHFFFAOYSA-N 328.839 4.978 30 1 EJEF COc1ccc(Cl)cc1C#CCc1cccc(Br)c1 587898259 HKDCUHZUNAJBPI-UHFFFAOYSA-N 335.628 4.705 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)nc(Cl)c2c1 587908871 KHWAXTSODIKZEV-UHFFFAOYSA-N 343.213 4.653 30 1 EJEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(/CO)c1ccccc1 13780375 HGMJFOKLROAGEN-JMIUGGIZSA-N 347.439 4.732 30 1 EJEF CC(=O)C1=C(C)Nc2ccccc2S[C@H]1c1ccc([N+](=O)[O-])cc1 43078518 FTYBBRGPXCJYHM-SFHVURJKSA-N 340.404 4.717 30 1 EJEF CCCCCCC/C=C/[C@@H]1O[C@H]2C(=O)C=C3C[C@@H](O)C[C@H]3[C@@H]2C=C1C 85640058 ONCGMAFAIBLDNP-NCHXIBIBSA-N 344.495 4.513 30 1 EJEF C=C(C/C=C/C=C/Cl)C[C@@H](OC(=O)[C@@H]1CCCN1C)C(C)(C)C 86024556 ACHIHHQMGVRBRM-PWHIEJPTSA-N 339.907 4.684 30 1 EJEF Fc1cc(C(F)(F)F)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1 587090339 PCZAFONRCKWHGU-MRVPVSSYSA-N 338.585 4.644 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(C)C)c(C=O)c1 587902126 LBKQLVNMLPQTAC-UHFFFAOYSA-N 342.822 4.596 30 1 EJEF C=CCN1CCc2cc(OC)c(OC)cc2[C@H]1/C=C/c1ccccc1 1772603402 LCOUQOQXTXJSKR-CTDFXDFQSA-N 335.447 4.502 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CC(=O)C[C@@]21C 2356489851 MMAZRTXHPZQWSS-KOUHRCEDSA-N 330.468 4.640 30 1 EJEF O=C1CCC2=C1[C@H](c1ccc(O)cc1)Nc1ccc3ccccc3c12 2504176 XKTYVXGQWCYNIS-QFIPXVFZSA-N 327.383 4.829 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@]1(C)CO1 58508288 RUTUFQZITDCWGJ-XYXVJEPDSA-N 330.512 4.715 30 1 EJEF N#C[C@@H]1C(=N)OC2=C(CCc3ccccc32)[C@@H]1c1ccccc1Cl 169689466 HJSQVHRQYHTRGV-WMZOPIPTSA-N 334.806 4.928 30 1 EJEF CC1(C)Cc2c(nc3cccc4c3c2-c2ccccc2C4=O)[C@H](C=O)C1 587208441 WKYNZBMFUWRXCL-ZDUSSCGKSA-N 341.410 4.701 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ccccc3[nH]2)o1 587912769 YFUXVTAELIQJBS-UHFFFAOYSA-N 348.789 4.885 30 1 EJEF CCSC[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963193225 LNJBXXRWOADPMV-LEWJYISDSA-N 336.504 4.778 30 1 EJEF N#Cc1ccc(/C=C2/C(=O)c3ccccc3[C@@H]2NC2CCCCC2)cc1 146774377 DAIYQIZKLIMDHD-AMUNLKFJSA-N 342.442 4.802 30 1 EJEF CN(C)CCCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 299819123 BHKLGNHQHWPMAB-LFIBNONCSA-N 337.463 4.693 30 1 EJEF Fc1cc(C(F)(F)F)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc2c1 587115704 XOADTRSATHKWIN-UHFFFAOYSA-N 349.209 4.802 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(C)(C)OC(=O)N2 587909123 QTDKVDQNJYVGNL-UHFFFAOYSA-N 341.794 4.546 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(CNC(C)(C)C)c1F 587916919 YKTUXXIOJIJSRA-UHFFFAOYSA-N 345.845 4.776 30 1 EJEF C(=N/Nc1nc(-c2cccc3ccccc23)cs1)\c1ccccn1 653737729 JESKAXLTSAABHD-CIAFOILYSA-N 330.416 4.804 30 1 EJEF C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(N)cc1 1857746409 UYSLJYLAVGAASA-SRZZPIQSSA-N 342.855 4.882 30 1 EJEF C#C[C@]1(CCc2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587520775 BXAZUACAWWTPCL-QHCPKHFHSA-N 330.427 4.535 30 1 EJEF O=C(O)CCCCCC#CC=CCCC=CC#CC=CBr 2356642328 CWFMPKNVPZRSIR-UHFFFAOYSA-N 349.268 4.830 30 1 EJEF C/C(=N\O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13834928 WGIMTKVWTJMLDA-RCQUBAFISA-N 329.484 4.985 30 1 EJEF CO/N=C\c1ccc(-c2nn(Cc3ccccc3)c3ccccc23)cc1 29062964 SIRPGFMDXCDPNG-HAHDFKILSA-N 341.414 4.732 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@]2(CCN3CC2CC2)C1 29318723 IUBIDMAHZPMISI-YWQVJIEVSA-N 337.507 4.576 30 1 EJEF CCCCCCCCCCCCCC(=O)NC[C@@H](O)c1cccnc1 95580048 QZGWUGYARDQJHW-HXUWFJFHSA-N 348.531 4.932 30 1 EJEF COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc21 95873100 CPQJFNMMVRZCBF-FQEVSTJZSA-N 333.431 4.896 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(CC)s1 103931293 CYQDXEMQPCIQRB-BDBAMQCISA-N 345.464 4.682 30 1 EJEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cc[nH]n1 253635206 COZCGUYKODBSPO-GWUZYQLFSA-N 336.479 4.935 30 1 EJEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=C\C=N\O 299809325 PISNLBSRVGDYRY-IFDKQEFSSA-N 329.484 4.697 30 1 EJEF CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)c1coc2cc(C#N)ccc12 587279419 SQTQAGYRFJYXLE-LJQANCHMSA-N 333.387 4.962 30 1 EJEF Cc1sc2c(c1C)CCNC21C(Cl)=CC(=NCl)C=C1Cl 963005431 FFZIIOTWCLSPSV-UHFFFAOYSA-N 347.698 4.560 30 1 EJEF CCCCCCCCO[C@@H](Cn1cncn1)c1ccc(F)cc1F 1857772514 ORZXAEJWINGBPB-SFHVURJKSA-N 337.414 4.675 30 1 EJEF COc1nc2c(c(-c3ccco3)c1C#N)CCSc1ccccc1-2 28648173 CXOSNTWUPVTLHZ-UHFFFAOYSA-N 334.400 4.537 30 1 EJEF Cc1c/c(=N/N=C/c2ccccc2F)c2cc(C(F)(F)F)ccc2[nH]1 45202633 FEKJKWOJUPDOHW-AUEPDCJTSA-N 347.315 4.569 30 1 EJEF C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@]1(C)C3 66103424 VOOUXHQGPJYYDO-XNRDYXSJSA-N 330.468 4.609 30 1 EJEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N/O)[C@@](C)(CC[C@@H]21)C3 169690308 SIEBAZVBQXPWFH-JASLWSBKSA-N 347.499 4.793 30 1 EJEF C=CCC(C)(C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587817992 GCLJMTUUBVRTMC-MEBBXXQBSA-N 326.253 4.766 30 1 EJEF C/C=C1/C(=O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 1772610422 UEXMYUKBZWZWNP-UXPUYBGWSA-N 329.528 4.742 30 1 EJEF CC1=CC2=C[C@H](C)C[C@@]23OC(=C(C)C3=O)CC(C)(C)[C@@H](C)CC1=O 1857626504 YSJDOKRVCCIBIM-QENPMARHSA-N 328.452 4.536 30 1 EJEF CN(C)c1ccc(/C=C/C(=O)c2nccc3c2[nH]c2ccccc23)cc1 1857758467 CGQNVBVSZGAXDU-FMIVXFBMSA-N 341.414 4.678 30 1 EJEF N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccccc1 169345945 IIRAFKMASIAYRK-UHFFFAOYSA-N 325.371 4.979 30 3 EJEF O=C(O)C1=CCC[C@@H](CCON=C(c2ccccc2)c2ccccc2)C1 66252697 WFPYBCMVESCMQK-KRWDZBQOSA-N 349.430 4.657 30 1 EJEF COc1ccc(C(=O)/C=C\c2ccc(O)cc2)c(O)c1CC=C(C)C 80352196 XDKYBPGIBVMHHB-GHXNOFRVSA-N 338.403 4.511 30 1 EJEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CC(=O)O 238732779 HPQKNJHVWUWAOR-FJSYSMJUSA-N 336.472 4.741 30 1 EJEF CC[C@@H](C)C(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C 238780461 PUBUQGJOCRORHJ-SDXWFIKWSA-N 330.424 4.777 30 1 EJEF C#CCC1(c2nc3cc(Br)cc(C)c3[nH]2)CCCCC1 586877916 WKGRVZMFKGZUQN-UHFFFAOYSA-N 331.257 4.859 30 1 EJEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12)C(F)(F)F 587633827 NNGGDWBYKPCXGT-UHFFFAOYSA-N 349.152 4.706 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc([C@H](N)c2ccccc2)c1 587904465 MPVAEBDGGZHDTQ-JOCHJYFZSA-N 347.845 4.797 30 1 EJEF Cc1ccc([C@H]2c3ccsc3CCN2Cc2ccco2)c(C#N)c1 962704755 HJWYORCNUYKNCA-FQEVSTJZSA-N 334.444 4.669 30 1 EJEF N#C[C@H](c1cccc(Cl)c1)[C@@H]1c2ccc(F)cc2C[C@H]2CCCN21 963106274 RHAAEMIJWSPILW-RLLQIKCJSA-N 340.829 4.848 30 1 EJEF COC(=O)C=CCC=CC=CC=CC=CC=CC=CC=C(C)C(C)=O 2356718487 XMMMGDYSHVKTBJ-UHFFFAOYSA-N 338.447 4.978 30 1 EJEF CCCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 36079855 NAJKQXGTGFQMHN-HXUWFJFHSA-N 328.561 4.873 30 1 EJEF COc1ccc(/C=C/C(=O)c2cccc(Cl)c2Cl)c(OC)c1 103215958 GRBCMMFJWCSMEX-VQHVLOKHSA-N 337.202 4.907 30 1 EJEF CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](CO)N(C)C 2356694290 YRXOQXUDKDCXME-WOJBJXKFSA-N 327.553 4.527 30 1 EJEF Cc1nc2c(c3[nH]c4ccccc4c13)C(=NNC(C)C)CC(C)(C)C2 2356730240 PSLXJTTUSWCHCD-UHFFFAOYSA-N 334.467 4.699 30 1 EJEF Cc1cccc(/C=C2/C(=O)/C(=C/c3ccccc3C)[C@@H]3CC[C@H]2N3C)c1 36383532 TVTUZJOOHPRPGA-AYDSCBDESA-N 343.470 4.816 30 1 EJEF COc1cccc2c(N/N=C\c3cccc(Cl)c3)cc(C)nc12 64585947 HHXWDCNBGHKLBT-JAIQZWGSSA-N 325.799 4.651 30 1 EJEF N#Cc1c(C2CC2)[nH]c2nnc(-c3ccccc3)c-2c1-c1ccccc1 1772621990 FPYUSTOKUSYAJJ-UHFFFAOYSA-N 336.398 4.993 30 1 EJEF C=C1C[C@@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@H]1CCC2=O 2356483533 NUOVUYJGGZJZBZ-OVQGTLEDSA-N 330.468 4.618 30 1 EJEF Cc1c(C(=O)/C(C#N)=N/Nc2ccc(Cl)cc2)oc2ccccc12 49034771 OFCQKEMNNMPCJL-PXLXIMEGSA-N 337.766 4.569 30 1 EJEF CCOC(=O)c1ccc2sc(C(=O)/C=C/c3ccccc3)cc2c1 49069854 FLGYWNWYKAVNFJ-CSKARUKUSA-N 336.412 4.974 30 1 EJEF C=CCOc1ccccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587476271 AIGSTAABGKBJPT-FQEVSTJZSA-N 338.403 4.616 30 1 EJEF COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2C#N)cc1OC 587630300 ISIZPAYQGFZLQO-UHFFFAOYSA-N 330.746 4.516 30 1 EJEF C=CCC[C@]1(C2CC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587813650 DIPYDUPDNAEWQM-PIGZYNQJSA-N 338.264 4.694 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(-c2ccccn2)ccc1OC 587901299 YPGHCMVFALZGMD-UHFFFAOYSA-N 349.817 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(OCCCCF)cc1 587914968 JQBQMRZOWFREAD-UHFFFAOYSA-N 332.802 4.877 30 1 EJEF N#Cc1cc(F)cc(-c2ccc3[nH]c(=O)n(C4CCCCC4)c3c2)c1 28468703 QDYXFNLISPSUPN-UHFFFAOYSA-N 335.382 4.513 30 1 EJEF COc1cc(NCCCC/C=N/OC(C)(C)C)c2ncccc2c1 29240510 SOIJRNBIIYLIJY-WSDLNYQXSA-N 329.444 4.627 30 1 EJEF CCOC(=O)c1ccc2cc(C(=O)/C=C/c3ccccc3)sc2c1 198409590 BKIKTINYUAEMRU-DHZHZOJOSA-N 336.412 4.974 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C(=O)O)csc12 587921240 YBUPFOFKRRDTEL-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1F 1857621127 QPOULQNSPLOSQK-JLHYYAGUSA-N 335.378 4.977 30 1 EJEF C=C[C@]12C=C(C)C(=O)C=C1[C@@](C)(CCC(=O)OC)[C@@H](C(=C)C)CC2 2356506443 DAUCFRXCASFRQA-CZAAIQMYSA-N 328.452 4.560 30 1 EJEF C=C1CC([C@]2(CCCOC)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587520398 AHHYKCUIDIJVGE-QFIPXVFZSA-N 340.463 4.662 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2ccc(Cl)nc2c1 587908004 YUHWRPUITUHFJH-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF COc1ccc(/C=C/C(=O)c2nccc3c2[nH]c2ccccc23)cc1 1857756152 CDSBLUGSJKCROK-DHZHZOJOSA-N 328.371 4.621 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)[C@H](OC(C)=O)[C@@H](O)C[C@@]21C 2356559681 LKMOGVWLLWEGRV-AIYVTKCESA-N 346.511 4.820 30 1 EJEF COC(=O)C[C@H](C)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@H]1C 2356734335 GTRRAFRWVKQVAX-HMRHVSHDSA-N 334.500 4.944 30 1 EJEF Cc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1 3595522 JNJZVIQGIMXLNQ-UHFFFAOYSA-N 328.375 4.757 30 1 EJEF C[C@@H]1CC[C@@H]2CC3=C(C(=O)O)[C@@H](C=O)C[C@@]31[C@]2(C)C1CCCCC1 85549153 XNIXJJPAGHZPBC-IPWZEVPMSA-N 330.468 4.609 30 1 EJEF biogenic,in-vitro CCCCCCCCCCCCCC(=O)NC[C@H](O)c1ccncc1 95574231 CGPUSPDYHXPTBF-FQEVSTJZSA-N 348.531 4.932 30 1 EJEF C/C(COc1ccccc1)=N\Nc1nc(-c2cccs2)cs1 95577939 TYQBAYRUJLAIBM-LDADJPATSA-N 329.450 4.738 30 1 EJEF C=C1CC[C@H](OC(C)=O)[C@]2(C)CC=C3C(C(C)C)=CC[C@@]3(C)C[C@@]12O 166397913 JUGUHBOSBPSHQY-MYGLTJDJSA-N 344.495 4.718 30 1 EJEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)c(N=[N+]=[N-])c2c1 587650111 XJFXGOVLTZPTSH-UHFFFAOYSA-N 346.799 4.834 30 1 EJEF C#C[C@@H](OC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13671401 MBJWPGDRKUWVSM-CVEBWLRESA-N 344.539 4.654 30 1 EJEF c1ccc2c(c1)C(=NCCN1CCCCC1)c1ccccc1[C@H]1C[C@H]21 27078932 FFRVGKQMCDRKLM-FGZHOGPDSA-N 330.475 4.594 30 1 EJEF C=C[C@]12CC[C@H]3[C@@](C)(CCC[C@@]3(C)C(=O)OCC)[C@@H]1CC[C@](C)(O)C2 40845138 NTDMBERUKBIKKW-JQGJOVNVSA-N 348.527 4.880 30 1 EJEF CCCCCOc1ccc(NC(=O)O/N=C/c2ccccc2)cc1 45356534 RMGKIVHTNJBERM-HMMYKYKNSA-N 326.396 4.838 30 1 EJEF in-vivo FC(F)(F)c1ccc2[nH]cc/c(=N\N=C/c3cccc(Cl)c3)c2c1 64286958 IJVBMGXFSWUPMU-RMORIDSASA-N 349.743 4.775 30 1 EJEF COc1ccc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1 299834971 UEIBVAAYFSZWHB-CQSZACIVSA-N 326.417 4.704 30 1 EJEF CCc1cc(OCc2nc3cc(C#N)cc(Cl)c3[nH]2)ccc1Cl 587052880 REHZZBAPJBNXLU-UHFFFAOYSA-N 346.217 4.883 30 1 EJEF Cc1cc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)c(C(F)(F)F)o1 587646642 ZBVDXOQODPJDQM-UHFFFAOYSA-N 335.241 4.535 30 1 EJEF CC(C)C1=C(O)C(=O)C2=C(C=C[C@]3(C)C(C)(C)CCC[C@]23C)C1=O 2356713282 DHCQWINWRQDPJJ-NHCUHLMSSA-N 328.452 4.695 30 1 EJEF Fc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c(F)c1F 586902036 SQIFSIPQFJEMTC-UHFFFAOYSA-N 338.288 4.640 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 587188060 OCQZBNJNKSOBIN-CYBMUJFWSA-N 349.397 4.953 30 1 EJEF C[C@H](Oc1ccc(F)cc1Cl)C(=O)c1coc2cc(C#N)ccc12 587278998 YQQDDDMHOJFGKR-JTQLQIEISA-N 343.741 4.747 30 1 EJEF N#Cc1c(-c2c(Cl)cccc2Cl)[nH]c2c(C(=O)O)cccc12 587638399 KOOOIYNDTICBRJ-UHFFFAOYSA-N 331.158 4.712 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=C(C)C)NCC2 587907414 LQYQFARJDWPMNO-UHFFFAOYSA-N 337.850 4.645 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(F)cc2ncccc2c1F 587917538 LFRGAPYYGMFOGU-UHFFFAOYSA-N 329.733 4.575 30 1 EJEF CC(C)(C)c1ccc(C#N)cc1NC(=O)Nc1ccc(Cl)nc1 13745582 FHIQBXGUJXFBQP-UHFFFAOYSA-N 328.803 4.548 30 1 EJEF C=CCc1cccc2nc([C@H]3C[C@]34CCOc3ccc(OC)cc34)[nH]c12 586918666 ZLVRFFAQXHABLN-VGSWGCGISA-N 346.430 4.508 30 1 EJEF N#Cc1cc2nc(/C=C\c3ccc(F)cc3F)[nH]c2cc1C(F)(F)F 587148199 GLSRIKXAVIFWTJ-RQOWECAXSA-N 349.262 4.902 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccccc1Br 587897976 CNWFALFAOCAAJB-UHFFFAOYSA-N 335.628 4.705 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccnc2cc(Cl)ccc12 587911488 UHTZYRQSRXOVQV-UHFFFAOYSA-N 328.198 4.950 30 1 EJEF C=CC(C)(C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587954410 SVOMPCJGGJXZDX-UHFFFAOYSA-N 336.391 4.605 30 1 EJEF COc1ccc(Br)cc1/C=C/C(=O)c1ccccc1C 28526891 YBZNYMKKVSKKOA-VQHVLOKHSA-N 331.209 4.662 30 1 EJEF CCC(CC)N/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72184926 YRAZKEQBANKEFY-UHFFFAOYSA-N 349.434 4.941 30 1 EJEF CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 118921662 STCMXLSWPAFYPU-LIMDRZENSA-N 326.480 4.890 30 1 EJEF C=CC[C@H](C)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349936 CXFCTNMVOQIJPH-LPLGYCIKSA-N 340.394 4.861 30 1 EJEF Cc1[nH]c2cccc(F)c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587633582 HJWYORBXRBJPRI-UHFFFAOYSA-N 345.189 4.631 30 1 EJEF C#Cc1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1 587914085 WRPUTOOYFKEKFU-UHFFFAOYSA-N 334.724 4.749 30 1 EJEF C#C[C@]1(CCc2ccccc2)c2ccsc2CCN1Cc1ccco1 962705077 JPWNWEDXYIHQGQ-QFIPXVFZSA-N 347.483 4.861 30 1 EJEF O=C(C[N+]12CCCc3cccc(c31)CCC2)c1ccc2ccccc2c1 72132546 JJYFWMMGICNREN-UHFFFAOYSA-N 342.462 4.922 30 1 EJEF Cc1ccc(-c2csc(NC(=O)CCCCCCS)n2)cc1 169349877 CYQGDLYBYHOZHO-UHFFFAOYSA-N 334.510 4.937 30 1 EJEF C=CCc1cccc2nc(Cc3nc(-c4ccsc4)oc3C)[nH]c12 587027182 QNEAMNUIASANMX-UHFFFAOYSA-N 335.432 4.907 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(Cl)c(C=O)c2c1 587906948 ABMZVHDBVACGEE-UHFFFAOYSA-N 344.197 4.696 30 1 EJEF C=CC(C)(C)c1nc2cc(Br)c(Br)cc2[nH]1 587954198 HYWDQTNDNFHKMC-UHFFFAOYSA-N 344.050 4.552 30 1 EJEF CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC=O 14693555 BOQOIFVINSIRKN-QBMUGXQSSA-N 330.424 4.616 30 1 EJEF N#Cc1ccc2[nH]cc(C3=CC[C@@H](NCc4ccccc4)CC3)c2c1 29551160 BTQYBBSWFRUFTM-LJQANCHMSA-N 327.431 4.765 30 1 EJEF CCCCCCCCCC[S@@](=O)C1=CC(=O)c2ccccc2C1=O 95592644 WQRLREBBWLYXFQ-DEOSSOPVSA-N 346.492 4.839 30 1 EJEF C=CCOc1nc(-c2ccccn2)cc(-c2ccc(Cl)cc2)c1C#N 103267967 CMXRZACWIGKSKK-UHFFFAOYSA-N 347.805 4.900 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccnc(NC2CCCCC2)c1 587905086 KLCHPWUMJNBKHT-UHFFFAOYSA-N 340.854 4.888 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccncc2)cc1 587907046 CLCMSBRGKXJVFQ-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF C=C1[C@H]2CC[C@@H]3[C@]4(CC[C@@H]5C(=CC)C(=O)C[C@@]53C)C[C@]24CC[C@H]1NC 2356766030 FTBCQUXFSLSRMN-KRCCOEDOSA-N 339.523 4.663 30 1 EJEF C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@](C)(C(=C)C(=O)O)[C@@H]2CC(=O)OC)C1 2356801877 RSQAHRLFFHBGQJ-DPDIENECSA-N 348.483 4.605 30 1 EJEF COc1cccc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)c1 299833047 NKLNCTYMSJBWCZ-AWEZNQCLSA-N 326.417 4.704 30 1 EJEF C=CCC/C=C/CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O 39037960 CRMFIKHGVDDODO-QNICDLNXSA-N 337.504 4.696 30 1 EJEF C=C[C@@](C)(O)CC[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]12C 238752079 BVQWLNLTCUTXBO-MIGBRYPXSA-N 334.500 4.656 30 1 EJEF Cc1nn(-c2cccc(-c3nc4cccc(C#N)c4[nH]3)c2)c(C)c1Cl 587064499 BZAYMMYWJBZJIM-UHFFFAOYSA-N 347.809 4.558 30 1 EJEF N#Cc1ccc(-c2[nH]c3cccc(F)c3c2C(=O)C(F)(F)F)cc1 587634039 UCKFDDFFVLEELA-UHFFFAOYSA-N 332.256 4.591 30 1 EJEF CC[C@@H](C)CCCCCCCCCCC(O)=C1C(=O)CN(C)C1=O 2356485071 RHBKMLLQJHQQDJ-MRXNPFEDSA-N 337.504 4.787 30 1 EJEF C=CCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@H]1CCCC[C@H]1C2=O 27559653 VAFAGZWDOTXSIX-NUEKZKHPSA-N 344.476 4.614 30 1 EJEF CN(Cc1ccccc1)C[C@H]1C[C@@H]1c1cccc2cc(C#N)ccc12 28960376 CNKNXWRXIHFQMC-OFNKIYASSA-N 326.443 4.947 30 1 EJEF CCCCCCCCCCCCCCC[C@H](OC)OC[C@H](O)CO 113288478 RWTDXNLHQUZQFU-WOJBJXKFSA-N 346.552 4.810 30 1 EJEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC 238769012 QEQPKPXJECMUIZ-QETOGLDISA-N 336.516 4.735 30 1 EJEF Cc1csc(/C=C/C=C/C(=O)/C=C/C=C/c2nc(C)cs2)n1 1857605931 WZZHROSDKZZULZ-JMFUVXGRSA-N 328.462 4.625 30 1 EJEF C=CCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(CC1CC1)CC3 40843203 VNMIKDIJVQPZIQ-YMPZKCBVSA-N 337.507 4.720 30 1 EJEF O=C(/C=C/c1cccc(O)c1)c1cccc(Oc2cccc(O)c2)c1 40974174 VDVWTISKIQIBRZ-ZHACJKMWSA-N 332.355 4.786 30 1 EJEF C=CC[n+]1ccn([C@H](c2ccccc2)c2cc3ccccc3o2)c1C 95590391 LNMAVLWTUDTNFS-JOCHJYFZSA-N 329.423 4.654 30 1 EJEF N#Cc1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1 587078408 PULXLQRUCLFVOG-KSMMKXTCSA-N 346.821 4.914 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(Oc2ccncc2)c1 587905175 OBXTUZSCDZKOEX-UHFFFAOYSA-N 335.790 4.936 30 1 EJEF CCCCNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1F 587916848 WKILLKXQRLMLPD-UHFFFAOYSA-N 345.845 4.777 30 1 EJEF C=CCn1c(=S)sc2c(SCc3ccc(F)cc3)ncnc21 6720861 DZVAPNINLGUMPG-UHFFFAOYSA-N 349.481 4.840 30 1 EJEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccs2)/C1=C(\O)OCC(C)C 103873607 RVRNNEPUBZPLQI-CQGUWYRNSA-N 345.464 4.756 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(Cn3ccc4ccc(Cl)cc43)nc2c1 587079780 HCUFXTBUGUDCFN-UHFFFAOYSA-N 341.201 4.744 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1CN1CCCCC1 587901793 SXJCYYKSDGAKAM-UHFFFAOYSA-N 339.866 4.734 30 1 EJEF C=C[C@]1(C)C=C2C[C@@H](OC(C)=O)[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(O)CC1 653745805 XUAGWSLDAQFLLL-MMGCJVFTSA-N 346.511 4.798 30 1 EJEF COc1cc(/C=C2\CC/C(=C\c3cc(C)ccc3C)C2=O)ccc1O 653762849 VVFSZVIMBVCGDB-OUBUNXTGSA-N 334.415 4.848 30 1 EJEF N#Cc1ccc([C@H]2CCC[C@@]3(C2)NCCc2cccc(Cl)c23)cc1 963390440 JMOGCHQKWISQTF-RXVVDRJESA-N 336.866 4.910 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 2356690367 USXVMPAWZOOYDE-VMUILHIYSA-N 344.882 4.842 30 1 EJEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)OC3=CC(=O)C(O)=CC3=C[C@@H]12 1996083 LOCMLXSTDCXZFJ-YHELAOLJSA-N 328.452 4.853 30 1 EJEF in-vivo CC(C)=CCC/C(C)=C/CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O 15120528 HFMUGRCEDVYMSK-MDWZMJQESA-N 340.419 4.876 30 1 EJEF in-vitro CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC[C@@H]2CO2)cc1 27521645 IVLHBUBZKNVTLS-NJYVYQBISA-N 326.436 4.857 30 1 EJEF Cc1cc2cc(Nc3ncc(C#N)c(-c4ccccc4)n3)ccc2[nH]1 28819453 VFUORJNEIXHWPU-UHFFFAOYSA-N 325.375 4.549 30 1 EJEF COc1cc(C)c(CC/C(C)=C/CC2=CC(=O)C=CC2=O)c(C)c1C 86035798 NXLCEZDPQUVCRS-MKMNVTDBSA-N 338.447 4.524 30 1 EJEF C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]2C[C@@H]1O 299835059 KBVOIJXRORVDCD-BHNQRHOYSA-N 346.511 4.654 30 1 EJEF N#Cc1ccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)cc1F 587143663 VRIMNJPWUKCVAR-UHFFFAOYSA-N 343.361 4.820 30 1 EJEF CCCc1sc(C(C)=O)cc1C#Cc1cc(Cl)ccc1OC 587918675 DKWXYQGBEYWTIQ-UHFFFAOYSA-N 332.852 4.965 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@@]12C 2356434723 BYEVUJCRIPNIBY-ZNSIMAPNSA-N 332.484 4.554 30 1 EJEF CC=CC1=CC2=CC(=O)[C@]3(C)O[C@](CCCCC)(OC)C[C@H]3C2=CO1 2356436277 HDEPPKKHVHQOFH-TYPHKJRUSA-N 344.451 4.588 30 1 EJEF CCCCCC(=O)/C=C/[C@H]1[C@@H]2CO[C@H](C2)[C@@H]1C/C=C\CCCC(=O)O 100930694 DWDOWBPSMRAWKN-ZBVPXMBWSA-N 348.483 4.544 30 1 EJEF CN(C(=O)CCCCCCS)c1nc(-c2ccccc2)cs1 169350159 CDTSAGFWSKSPOE-UHFFFAOYSA-N 334.510 4.653 30 1 EJEF C[C@H](C#N)c1cccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)c1 587187500 ICHPJNLFHADQAU-SNVBAGLBSA-N 331.297 4.756 30 1 EJEF N#Cc1c([C@@H]2CCOC2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626907 YRSAQWHGJSVZIB-SSDOTTSWSA-N 348.246 4.581 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C2(CN)CCCC2)c1 587904418 LLGQVJPGYBZAAG-UHFFFAOYSA-N 339.866 4.519 30 1 EJEF COc1ccc2nc(C)cc(C#Cc3cc(Cl)ccc3OC)c2c1 587911228 OAORZKNXOPMKJJ-UHFFFAOYSA-N 337.806 4.614 30 1 EJEF N#CCc1ccc(Nc2ncnc3ccc(-c4ccncc4)cc23)cc1 1772632502 QNNJJPXNBOEWLH-UHFFFAOYSA-N 337.386 4.501 30 1 EJEF COc1cc2ncc(C#N)c(Nc3ccccc3Cl)c2cc1OC 13862204 WSPKJIHVGRGPGB-UHFFFAOYSA-N 339.782 4.521 30 1 EJEF COc1ccc(C(=O)/C=C/c2ccsc2)c2c1C=CC(C)(C)O2 84653906 CLGAQGKLDUFNSE-GQCTYLIASA-N 326.417 4.837 30 1 EJEF CC(C)c1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1 169706152 VJLAAPXDNVBUOL-GOSISDBHSA-N 345.486 4.667 30 1 EJEF CC[C@H](Oc1ccccc1F)c1nc2cc(C#N)cc(Cl)c2[nH]1 587154250 AQCOTGBUXNFBNW-AWEZNQCLSA-N 329.762 4.757 30 1 EJEF C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2C(=CC)C(=O)C[C@@H]12 2356565886 ORVROQPLYIDWBD-FKPGQJDZSA-N 330.468 4.638 30 1 EJEF CCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OC 70454079 FTJQWKHHXIINKC-GOSISDBHSA-N 336.472 4.668 30 1 EJEF biogenic,in-vitro Cc1ccccc1Oc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 72180575 WJGYEKOJLFTYIV-UHFFFAOYSA-N 336.350 4.701 30 1 EJEF Cc1ccc(-c2cs/c(=N\N=C3/CCc4c(C)cccc43)[nH]2)cc1 84756707 YSWRFKCUFWVJML-RELWKKBWSA-N 333.460 4.611 30 1 EJEF COc1cc2occ(C(=O)/C=C/c3cccc(Cl)c3)c2cc1O 96921270 QLCYZPOKNDMTER-AATRIKPKSA-N 328.751 4.697 30 1 EJEF CN(Cc1ccccc1)[C@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363664 SFBJTMLENCFVLH-MOPGFXCFSA-N 329.447 4.808 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(Cl)cc(N)cc1Cl 587900918 SAMXCVJKVFQWSJ-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF CC(=NO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356746374 QRBQTBMHAOMKGV-NUNROCCHSA-N 331.500 4.776 30 1 EJEF C=CC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 13671496 DTURZMVAUNBLMV-JAMPEYMFSA-N 330.512 4.905 30 1 EJEF COc1ccc2c(N/N=C/c3ccnc4ccccc34)cc(C)nc2c1 43078934 VOEROEGQAZLUPL-YDZHTSKRSA-N 342.402 4.546 30 1 EJEF CCCCCCCCCCn1cc(C(=O)O)c(=O)c2ccccc21 391608218 HJROLQBJKWRGKR-UHFFFAOYSA-N 329.440 4.840 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ncc(C)cn2)cc1 587906344 BDBYMVXNXMFONY-UHFFFAOYSA-N 334.806 4.514 30 1 EJEF N#Cc1ccc([C@@H]2CCC[C@]3(C2)NCCc2cccc(Cl)c23)cc1 963390441 JMOGCHQKWISQTF-WIYYLYMNSA-N 336.866 4.910 30 1 EJEF C#CCCCCCCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O 2356519341 XQMNRPUXUUOJTM-AZUAARDMSA-N 334.500 4.924 30 1 EJEF C=CCCC[C@@H]1O[C@@H]1C[C@@H]1O[C@@H]1C[C@H]1O[C@H]1CC=CCCCCC 2356800590 QDJXZNRLKRPDPD-MKUJHJDCSA-N 334.500 4.952 30 1 EJEF Cc1ccc(C(=NNc2cccc(C(=O)O)c2)c2ccccc2)cc1 2356811993 BHHLFMXSLBBYRH-UHFFFAOYSA-N 330.387 4.558 30 1 EJEF CCCCCCC[C@@H]1C[C@H]1CCC(=O)O/C=C\C=C\COC(C)=O 42877485 SCUPHZKUVOJZFO-SYWZUDTHSA-N 336.472 4.939 30 1 EJEF CCC(C)(C)N/C(=N\O)c1ccc(C)nc1Oc1cc(C)cc(C)c1 72183711 BBLLOJFTYRYMNJ-UHFFFAOYSA-N 341.455 4.713 30 1 EJEF CCCCCCCCCc1ccc(CNCCCP(O)O)cc1 101008654 YTTNOAFOCBYIIG-UHFFFAOYSA-N 339.460 4.756 30 1 EJEF COc1ccccc1Nc1ccccc1-c1nc2ccc(C#N)cc2[nH]1 587241231 YBJBFFAUKKMEJY-UHFFFAOYSA-N 340.386 4.854 30 1 EJEF Cc1ccc(C(=O)/C=C/c2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1 587965715 PGISCQUIBXRYPL-CMDGGOBGSA-N 346.308 4.666 30 1 EJEF C=CCN1CCc2cc(OC)c(OC)cc2[C@@H]1/C=C/c1ccccc1 1772603401 LCOUQOQXTXJSKR-CFGKVWFZSA-N 335.447 4.502 30 1 EJEF CCN(c1ccc(C#N)c(Cl)c1)c1cc(-n2cccn2)ccc1C 1857563252 RHENPMAODJNVBM-UHFFFAOYSA-N 336.826 4.864 30 1 EJEF C#CCN[C@@H]1CCc2c(OCCc3cccc4ccccc34)cccc21 1857584003 JXKFVOHLOQQGME-HSZRJFAPSA-N 341.454 4.671 30 1 EJEF CCCCCC#C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587817828 DSHFNVJTIXMKGD-SJCJKPOMSA-N 338.264 4.747 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2[nH]c(O)cc12 587910945 ANLSKSZOUMMBNF-UHFFFAOYSA-N 332.186 4.589 30 1 EJEF CCCCCCCCCCCCCC[C@H](C)C(=O)OC[C@@H](O)CO 2356789804 DSOYABYKFGNXJF-OALUTQOASA-N 344.536 4.610 30 1 EJEF N#Cc1c(O)nc(SCc2ccccc2Cl)c2c(F)cccc12 73160367 YSGNFTXIVMBIJM-UHFFFAOYSA-N 344.798 4.897 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N/O 118921159 PISNLBSRVGDYRY-UDALDTANSA-N 329.484 4.697 30 1 EJEF N#Cc1ccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1F 587144926 RMJXTUYZGNCYNF-UHFFFAOYSA-N 339.679 4.913 30 1 EJEF C=C[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587815942 RMPWFVZOGOKBQL-XIKOKIGWSA-N 346.243 4.552 30 1 EJEF O=C(/C=C/c1cc2ccccc2[nH]1)c1ccc(Br)cc1O 1772573269 RBRVYSKMHQQFOG-SOFGYWHQSA-N 342.192 4.532 30 1 EJEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2C(F)(F)F)cc1 1857655932 JOIVNROGSAGBOV-FMIVXFBMSA-N 345.320 4.726 30 1 EJEF C=C1CCC[C@@](C)(C(=O)OC)[C@H]1CC/C(C)=C/CCC1=CC(=O)OC1 36375448 TYUKEOHZHXUKND-KFUYTQMUSA-N 346.467 4.512 30 1 EJEF CCCCCCCCCCCCN1CCc2c(C)nc3ncnn3c21 43443310 ATDCNGONNRFVPM-UHFFFAOYSA-N 343.519 4.716 30 1 EJEF Cc1cc(/C=N\OCc2cccc(F)c2)c(C)n1-c1ccc(F)cc1 214407890 IEBYYQSPHLUZTR-FMCGGJTJSA-N 340.373 4.923 30 1 EJEF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)C(F)F 587626790 ZWMRTVFREWRFCI-UHFFFAOYSA-N 345.189 4.962 30 1 EJEF Cc1[nH]c2ccc(F)c(Cl)c2c1C(O)(C(F)(F)F)C(F)(F)F 587630100 RKZUKLBLAKAWSD-UHFFFAOYSA-N 349.633 4.581 30 1 EJEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)C[C@@H](C)CC)[C@@H]2C 1857758633 WTIJFXDGGMAPTI-IAMJSIAXSA-N 332.484 4.862 30 1 EJEF C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]21C 2356536773 BVQWLNLTCUTXBO-KZEVZHLLSA-N 334.500 4.656 30 1 EJEF CCCCCCCCCc1ccc(CNC[C@@H](F)CC(=O)O)cc1 36178223 RFNNVHCCTIWJLY-IBGZPJMESA-N 337.479 4.882 30 1 EJEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccccc2Cl)CC1 169312746 UTQQZJSZQNESBW-SLDJAQPHSA-N 349.931 4.663 30 1 EJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCCCCC1 587891344 ZLWWFOQFJZZTOT-UHFFFAOYSA-N 336.262 4.546 30 1 EJEF CCOC(=O)c1c(C#Cc2cc(Cl)ccc2OC)sc(C)c1C 587918937 NVEYDIZYWDVQCM-UHFFFAOYSA-N 348.851 4.603 30 1 EJEF CCn1c(=O)c(C(C)=Nc2ccc(Cl)cc2)c(O)c2ccccc21 2356822878 GGQIQGRHYKOSSK-UHFFFAOYSA-N 340.810 4.521 30 1 EJEF CCC(=O)C1=C(O)[C@@H](c2cccc(Oc3ccccc3)c2)CCC1=O 101601188 YRJXOJKDEJXLQC-QGZVFWFLSA-N 336.387 4.717 30 3 EJEF O=C(/C=C/c1ccc2[nH]ccc2c1)c1ccc(Br)cc1 66073925 LWBNAAQDMKMVLZ-KRXBUXKQSA-N 326.193 4.827 30 1 EJEF O=C(c1c(C(F)(F)F)[nH]c2cc(F)ccc12)C(F)(F)C(F)(F)F 587633833 NPVCOUCQKFOZMA-UHFFFAOYSA-N 349.152 4.706 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c1OCC(C)(C)CO2 587911115 IZBFKQZSJXQQHQ-UHFFFAOYSA-N 342.822 4.546 30 1 EJEF Cc1cc(C)c2c(n1)S/C(=C\c1cccc(Br)c1)C2=O 957877296 SEIMWHRRXXAMBX-JYRVWZFOSA-N 346.249 4.790 30 1 EJEF N#CCC[C@H]1CC[C@]2(CCCN(Cc3cccc4ccccc34)C2)O1 96018815 HABHEQMGGUWSRO-UNMCSNQZSA-N 334.463 4.657 30 3 EJEF C=CCOc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(CC1CC1)CC3 29399006 VNMIKDIJVQPZIQ-PMVMPFDFSA-N 337.507 4.720 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(O)n2)cc1 587920929 PCODRKWSNKSRDU-UHFFFAOYSA-N 341.819 4.578 30 1 EJEF C=C1[C@H]2CC[C@@H]3[C@@](CC[C@@H]4O[C@H](O)[C@@H]5C(C)(C)CCC[C@]453)(C2)[C@@H]1C 2356437383 QQVXUHFOESUWNL-SLWSFGTDSA-N 330.512 4.919 30 1 EJEF CCCCCCCCCc1cccc([C@@H]2N[C@H](C(=O)O)CS2)c1 43393877 MVUHWGBCNOCPCB-ZWKOTPCHSA-N 335.513 4.768 30 1 EJEF CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@@H]1CCCN1 84705943 ZGIYVDVOVQXDEH-UFYCRDLUSA-N 327.553 4.551 30 1 EJEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2n1ccnc1 253734067 JBDFGDJIQMKOLL-GVMRPCBKSA-N 336.479 4.866 30 1 EJEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc(F)cc1 473247701 FYPJUCQVAZECCH-SFHVURJKSA-N 338.407 4.712 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)CC2CC2)cc1 587905865 LFFONYNNLBTNRO-IBGZPJMESA-N 326.823 4.582 30 1 EJEF COC1=C(C)C(=O)C2=C(C1=O)[C@@H](C)CC[C@@H]2[C@@H](C)/C=C/C=C(C)C 60093984 SMMDHWDLQAVOMO-IATRPDGNSA-N 328.452 4.560 30 1 EJEF Cc1ccc(/C(=N/O)Nc2ccccc2)c(Oc2ccc(F)cc2)n1 72184630 GAWAIMVCIROGIN-UHFFFAOYSA-N 337.354 4.569 30 1 EJEF C(=NNc1nccc2sc(-c3ccccc3)cc12)c1cccnc1 299856994 LRWWSNFTANQPQU-UHFFFAOYSA-N 330.416 4.804 30 1 EJEF C=CC[C@H](C)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813533 OLCOJXLLMLCEMD-XMZIXOGTSA-N 326.253 4.550 30 1 EJEF C=C1[C@H](C)CC[C@]2(C)c3c(O)c(OC)c(C(C)C)c(O)c3C(=O)C[C@H]12 13301361 UOKBTQZITZUUOD-FTFVXWMISA-N 344.451 4.676 30 1 EJEF biogenic C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 84672393 ZWROBJVXVCFTAR-JBDNXIJXSA-N 333.516 4.856 30 1 EJEF C=C(C)[C@@H]1CC[C@]2(C)C[C@H](OC(C)=O)/C(CO)=C/CC/C(C)=C\C[C@@H]12 169290291 NYEBMQJPLBYHSD-WIYOHXRNSA-N 346.511 4.966 30 1 EJEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C(\C)CC)[C@@H]2C 238734697 BYDUDGIJBAXSFD-CGPAVOAVSA-N 330.468 4.782 30 1 EJEF COc1ccc(C(=O)/C(=C/C2CCCCC2)C[C@H](C)OC(C)=O)cc1 299862710 NQNSISSSCBXDDG-FHHIAAGZSA-N 344.451 4.726 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2cc(C)cc(C)c2[nH]1 587228376 QAPMAXMIGKEGMF-UHFFFAOYSA-N 329.488 4.589 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2cccc(C(=O)O)c12 587911130 JUFZIXVINLFAFQ-UHFFFAOYSA-N 336.774 4.600 30 1 EJEF C=C[C@](C)(O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)OC)[C@@H]2CC[C@@H]1C 2356573916 FKEHBVIANKGSMS-CZKYVTRISA-N 334.500 4.656 30 1 EJEF Cc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1-c1cccc(C#N)c1 33493438 CSVFQONPEYOKQE-UHFFFAOYSA-N 340.839 4.921 30 1 EJEF CN(Cc1ccccc1)C[C@H]1C[C@H]1c1cccc2cc(C#N)ccc12 253666604 CNKNXWRXIHFQMC-NFBKMPQASA-N 326.443 4.947 30 1 EJEF C=CCc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1O 587534661 XANIIOBMVUMLFS-HXUWFJFHSA-N 334.415 4.706 30 1 EJEF COc1ccc(Cl)cc1C#CCc1ccc(Br)s1 587920611 JOHFDRUXYZNGHF-UHFFFAOYSA-N 341.657 4.767 30 1 EJEF C=C[C@]12C=C(C)C(=O)C=C1[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC2 2356506444 DAUCFRXCASFRQA-NDXORKPFSA-N 328.452 4.560 30 1 EJEF C=C(CCCc1ccccc1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O)[C@H]2C1 85549904 MAJDPHJRRGCCME-FADBTOOJSA-N 342.523 4.894 30 1 EJEF biogenic,in-vitro CCCCCCCCC[C@H](O)CC(=O)N1CCC[C@H]1c1cccnc1 85814605 JGBQFPNIVVCRRV-PMACEKPBSA-N 346.515 4.637 30 1 EJEF COc1ccc(/C=C/C(=O)c2c(O)cc(C)c(Cl)c2C)cc1OC 96924165 VGWNMIGBZGRUOC-FNORWQNLSA-N 346.810 4.576 30 1 EJEF CCCCc1ccc(/N=C/C2=C(O)OC3(CCCCC3)OC2=O)cc1 101550716 IDAVKVYZTJHPDS-KGENOOAVSA-N 343.423 4.735 30 1 EJEF CC(C)N(Cc1cccc(C#N)c1)C(=O)c1ccc2ccccc2c1 653722407 GQIIYTSZAOPUJZ-UHFFFAOYSA-N 328.415 4.762 30 1 EJEF CC=CC1=CC2=CC(=O)[C@]3(C)O[C@@](CCCCC)(OC)C[C@H]3C2=CO1 2356436274 HDEPPKKHVHQOFH-CEWLAPEOSA-N 344.451 4.588 30 1 EJEF CC(=O)c1cc(OCCCC#N)ccc1OCc1cccc(Cl)c1 1540695 UKPQPLQARAPWFW-UHFFFAOYSA-N 343.810 4.804 30 1 EJEF CCCCCCCCCCCC(=O)N1CCN(c2ccncc2)CC1 299858559 DTCRKBFSDAYCQN-UHFFFAOYSA-N 345.531 4.651 30 1 EJEF CCCCn1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587909187 RYAWRPCZLIESIB-UHFFFAOYSA-N 338.838 4.898 30 1 EJEF C=C1[C@@H]2CC(=O)c3c(O)c(C(C)C)c(OC)c(O)c3[C@@]2(C)CC[C@H]1C 14409850 UOKBTQZITZUUOD-ZZPLEAIBSA-N 344.451 4.676 30 1 EJEF biogenic C=C[C@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@@](C)(C(=O)OC)CCC[C@@]21C 2356382341 XFBAWFCNSXQJPU-NRDMVMEKSA-N 330.468 4.618 30 1 EJEF C=CC(C)=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H](OC(C)=O)[C@@]2(C)CO 2356757213 VIEYELGGWFALEF-FXTUREPZSA-N 346.511 4.822 30 1 EJEF O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1ccc(Br)cc1 104027317 HYFOXYILVSJTRI-BQYQJAHWSA-N 345.023 4.573 30 3 EJEF c1nc(CCCS/C(=N/C2CCCCC2)NC2CCCCC2)c[nH]1 13862760 FCHWOAFFMPDWIQ-UHFFFAOYSA-N 348.560 4.687 30 1 EJEF CC[C@@H](C)CCCCCCCCCC/C(O)=C1\C(=O)CN(C)C1=O 14588258 RHBKMLLQJHQQDJ-CWFNNOHCSA-N 337.504 4.787 30 1 EJEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc2ccccc12 103543346 RWPTVDIPIBIULV-XXBRTLJISA-N 347.414 4.821 30 1 EJEF Cc1ccc([C@H](C#N)[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc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c1cnccc1SC/C(=N\O)c1cc(Cl)sc1Cl 95576991 CRTPEYHITYIDNQ-CXUHLZMHSA-N 333.265 4.729 30 1 EJEF C/C(=N/O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253648122 WGIMTKVWTJMLDA-OAYIQBFPSA-N 329.484 4.985 30 1 EJEF C=CCO[C@@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099710 SWGKTCRCKBIYDZ-QGZVFWFLSA-N 327.383 4.554 30 1 EJEF C=C(C)CO[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O 587108225 ZXNCFPBXMVTQIM-SFHVURJKSA-N 327.383 4.636 30 1 EJEF COc1c(C(=O)C=C(O)c2ccccc2)ccc2c1C=CC(C)(C)O2 2356646740 NTSLHMYMWQPYFF-UHFFFAOYSA-N 336.387 4.661 30 1 EJEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cnc[nH]1 13765670 XPCUCVWOJYDNON-SPAGYVKCSA-N 336.479 4.935 30 1 EJEF COc1cc2ncc(C#N)c(Nc3cccc(N=[N+]=[N-])c3)c2cc1OC 13812976 PVGQFSJIEXPGDS-UHFFFAOYSA-N 346.350 4.809 30 1 EJEF C=C(CC)C(=O)c1ccc(OCCCCC(=O)O)c(Cl)c1Cl 26495821 GVQWWQBIVNTZKL-UHFFFAOYSA-N 345.222 4.776 30 1 EJEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC1=C(O)C(=O)C=C(O)C1=O 40784769 KFAYECQGXSDHKU-OXTHUFEASA-N 344.451 4.581 30 1 EJEF biogenic C=C[C@]1(C)CC[C@@H](C(=C)COC(=O)c2cccnc2)C[C@H]1C(=C)C 299833977 QAAVSNOADHFYKU-SLYNCCJLSA-N 325.452 4.979 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2c(C)c(C(=O)O)oc12 587911683 MPTKAZSQVAZUOF-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF N=c1c2c([nH]c3ccccc13)CC/C(=C/c1cccc(Cl)c1)C2=O 1857651661 ZYEHVHNDIKDHGS-RAXLEYEMSA-N 334.806 4.513 30 1 EJEF CCn1ncc2c(N[C@@H](C)C3CCCCC3)c3cc(C#N)ccc3nc21 21290043 RJVXRUZKDTUTHG-AWEZNQCLSA-N 347.466 4.857 30 1 EJEF CC(C)=CCCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 95485931 GNIUILWYEVPTKR-XYOKQWHBSA-N 338.403 4.598 30 1 EJEF biogenic,in-vitro C=CCOc1cc(OCC=C)c2c(-c3ccccc3)cc(=O)oc2c1 96142667 CUAYWSRJFHODOI-UHFFFAOYSA-N 334.371 4.590 30 1 EJEF Cc1ccc(/N=C2\C(=O)C3=C(OC(C)(C)CC3)c3ccccc32)cc1 9007 LOLQUHPYGGOUDO-NMWGTECJSA-N 331.415 4.999 30 1 EJEF CCCCCCCNc1cnc(C(=O)Nc2ccccc2Cl)cn1 299821649 LPTBNSNHEIGGHJ-UHFFFAOYSA-N 346.862 4.765 30 1 EJEF CCCCCNc1ncccc1C#Cc1cc(Cl)ccc1OC 587902947 GAPGXKJSFYGNSM-UHFFFAOYSA-N 328.843 4.746 30 1 EJEF C=CCC(C)(C)c1nc2cc(OCCC)c(Br)cc2[nH]1 587954082 BJBPQFKSTNVKEP-UHFFFAOYSA-N 337.261 4.968 30 1 EJEF C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)/C(=C/C=N/O)CC[C@H]12 1857570654 PISNLBSRVGDYRY-RSKSWEFNSA-N 329.484 4.697 30 1 EJEF C=C1CC[C@H](C)[C@](C)(C[C@H](O)c2ccoc2)CC=CC=C1C(=O)O 2356571816 DVFCOWIDQYRUIF-QSFXBCCZSA-N 330.424 4.653 30 1 EJEF COc1ccc([C@H]2Sc3ccccc3NC(C)=C2C(C)=O)cc1 43025088 UABGZMDFGGPCBU-LJQANCHMSA-N 325.433 4.817 30 1 EJEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@](C)(OC)[C@@H]1O 49793849 YLCXJNOKPGBEPM-GOUWIDQDSA-N 340.504 4.894 30 1 EJEF COc1ccc(/N=C(\Nc2ccccc2)c2ccc3c(c2)OCO3)cc1 96915009 ZCUBRBRCFBHYFY-UHFFFAOYSA-N 346.386 4.614 30 1 EJEF O=C(C/C=N/c1ccc(Br)cc1F)c1cccs1 169693775 YFVGFVXLWONJPN-OMCISZLKSA-N 326.190 4.625 30 1 EJEF C=CC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351359 GGRQISALWHLSSE-TZIWHRDSSA-N 338.378 4.615 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)OC(C)(C)C 587901537 HTYVGPBORFYPEN-UHFFFAOYSA-N 342.822 4.704 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cccc(N)c2)cc1 587906810 SZVNOHZHSLTPRG-UHFFFAOYSA-N 333.818 4.998 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1F 587916073 BJNJQMBEACBBPK-UHFFFAOYSA-N 339.591 4.650 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)sc2ccccc12 587920613 JVZSEWIAPCLGOP-UHFFFAOYSA-N 342.803 4.661 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C=O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356655471 GPBRQTOVZWAQMT-IZZBFERCSA-N 332.484 4.864 30 1 EJEF C=C1[C@H](NC)CC[C@]23C[C@]24CC[C@@H]2C(=CC)C(=O)C[C@]2(C)[C@@H]4CC[C@@H]13 2356766032 FTBCQUXFSLSRMN-NQEDKIGKSA-N 339.523 4.663 30 1 EJEF C(=N\c1cnc2ccccc2c1)\c1c2n(c3ccccc13)CCCN2 249617 YVEHNDBEEHIOHH-UCQKPKSFSA-N 326.403 4.756 30 1 EJEF C=CCc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(OC)c(OC)c1)O2 13383557 NOCFZVAZFGCLEH-XCLFUZPHSA-N 340.419 4.678 30 1 EJEF biogenic CCCCCCCC[C@@H]1O[C@@H]1C/C=C\CCCCOCC(=O)O 43366122 YPTMDSSMBPSYPO-OPEQHFAOSA-N 326.477 4.722 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C)c2occ(C(=O)O)c2c1 587907185 FZEYHOOFLUMNOJ-UHFFFAOYSA-N 340.762 4.501 30 1 EJEF CC#CCCCCCCCc1nc2c(Br)ccnc2[nH]1 587956670 JYGBRDAOZIONST-UHFFFAOYSA-N 334.261 4.627 30 1 EJEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5occc5C[C@]4(C)[C@H]3CC[C@@]21C 27420521 GYCQLKSUNMRFFT-KJFLTHLTSA-N 338.491 4.601 30 1 EJEF C=C1[C@H]2CC(=O)/C(=C/C)[C@H]2[C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 255992980 ORVROQPLYIDWBD-HQGQQLEXSA-N 330.468 4.638 30 1 EJEF endogenous,in-man CC(C)(Oc1ccc(Cl)cc1)C(=O)c1coc2cc(C#N)ccc12 587278985 YLCBCVBBRJWAKK-UHFFFAOYSA-N 339.778 4.998 30 1 EJEF CCCCCCC[C@]1(C(=O)O)CC(=O)c2ccc3c(c2O1)CCCC3 587528887 FYHQYRPQJKLAMS-OAQYLSRUSA-N 344.451 4.715 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cnn(CC2CCCCC2)c1 587908731 ASESPDOGQZICJG-UHFFFAOYSA-N 328.843 4.525 30 1 EJEF Cc1cccc(-c2nn3c(c2-c2ccncc2)[C@H](C)C(C)(C)C3)c1C#N 1857769476 NJDIIXHOFOAUSB-HNNXBMFYSA-N 342.446 4.936 30 1 EJEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CCC1CCCC1)[C@H](N)C=O 85544975 XHXICMNCLDMENI-YWOYSKAPSA-N 329.528 4.728 30 1 EJEF biogenic,in-vitro C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cccc(C#N)c2[nH]1 587112417 HATWCJTYWWUOHL-NSHDSACASA-N 329.325 4.800 30 1 EJEF N#Cc1cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)ccc1N 587250405 VNJMLNJIFIBAOH-UHFFFAOYSA-N 342.427 4.835 30 1 EJEF O=C(/C=C/c1cccc(O)c1)c1ccc(NC(=O)c2cccs2)cc1 1857599216 HXVYLKIKSIXQSO-IZZDOVSWSA-N 349.411 4.602 30 1 EJEF C=C[C@]1(C)CC[C@@]2(C)[C@H](CC(=O)OC)[C@@](C)(C(=C)C(=O)O)CC[C@@H]2C1 2356801878 RSQAHRLFFHBGQJ-HVXMAHFMSA-N 348.483 4.605 30 1 EJEF C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33821010 DLLRHKDJYXGAHY-XQNRYLPDSA-N 346.555 4.799 30 1 EJEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C/C(=N\O)[C@@](C)(CC[C@@H]21)C3 36387879 SIEBAZVBQXPWFH-BDXWBMTFSA-N 347.499 4.793 30 1 EJEF C=CCOC(=O)[C@@H](C)c1ccc2c(c1)SC[C@@H]1CCCC[C@@H]1C2=O 39308659 VAFAGZWDOTXSIX-BPUTZDHNSA-N 344.476 4.614 30 1 EJEF CC/C(=N/Nc1ccnc2cc(Cl)ccc12)c1ccc(O)cc1 73010429 WOZNDRYNJWTXRL-PGMHBOJBSA-N 325.799 4.820 30 1 EJEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccco2)/C1=C(\O)OC(C)C 104076263 QWGYYQQGSBTOQR-BDBAMQCISA-N 343.423 4.676 30 1 EJEF C[C@]1(c2ccc(CC#N)s2)CC(=O)c2ccc3c(c2O1)CCCC3 587531623 LZJLEAZWPSZECA-HXUWFJFHSA-N 337.444 4.574 30 1 EJEF COc1ccccc1/N=C(\C)C1=C(O)C[C@H](c2ccccc2)CC1=O 13523474 WZRAOLQWFIOWTJ-SITPEIFSSA-N 335.403 4.746 30 1 EJEF CC1=C2c3ccc(O)cc3C[C@@]2(Cc2ccc(Cl)cc2)CCC1=O 34633850 VXUQQBKYGQBLBA-NRFANRHFSA-N 338.834 4.967 30 1 EJEF COc1ccc(/C(=N/c2ccccc2)Nc2cccc(OC)c2)cc1 96914206 PXSSLKUNSGBFJE-UHFFFAOYSA-N 332.403 4.894 30 1 EJEF C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@](C)(C(=O)OC)CCC[C@@]21C 136953182 XFBAWFCNSXQJPU-ZIBCJSCZSA-N 330.468 4.618 30 1 EJEF C[C@](O)(c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)(F)F 587629791 HRSVYOYPSCABHI-JTQLQIEISA-N 349.633 4.749 30 1 EJEF CN[C@@H]1CCSc2ccc(C#Cc3cc(Cl)ccc3OC)cc21 587921124 TVAXPVBWFNQKSV-QGZVFWFLSA-N 343.879 4.505 30 1 EJEF CC(C)=CCC[C@]1(C)C=Cc2c(ccc3c2C(=O)C(O)=C(C)C3=O)O1 5882692 ANFOVQITCKSNRO-OAQYLSRUSA-N 338.403 4.808 30 1 EJEF biogenic C=C1CC[C@@H]2[C@@H](CC[C@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)[C@@H]1CC=O 33913561 JFJLQXKXXUUAPP-WHHPXKAQSA-N 332.484 4.554 30 1 EJEF Cc1ccc(N/N=C2/C(=O)c3c(Cl)ccc(Cl)c3N=C2O)cc1 96910586 KGUHOKNIHXZMRN-STZFKDTASA-N 348.189 4.554 30 1 EJEF C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H](C(C)(C)O)CC[C@@H]12 169343287 JHTHNWHPKZQFFS-RPTOKDGXSA-N 330.512 4.928 30 1 EJEF C[C@@H]1CCC[C@@H](C)N1CCC[C@](C#N)(c1ccccc1)c1ccccn1 253700217 JQCNFIIZHBLYGJ-VIZSFHNOSA-N 347.506 4.934 30 1 EJEF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C#N)cc2[nH]1 587112260 FHZSFABGEMJQIE-LLVKDONJSA-N 329.325 4.800 30 1 EJEF C=C1CC[C@]2(C#N)[C@@H](C)CC[C@@H]3[C@@H](C)C[C@@H](CC(C)(C)NC=O)[C@H]1[C@H]32 238756882 QRXLMSNDTRJBDE-XQOOQLJESA-N 342.527 4.696 30 1 EJEF CCO[C@H](C)c1nc(C)c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)s1 587015150 YQPHUGNJJZUWRC-SECBINFHSA-N 346.843 4.617 30 1 EJEF CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1857622478 YGMDGLJSAVHRSV-HMJACCDDSA-N 344.495 4.696 30 1 EJEF CCCCCCCCC(=O)Oc1ccc2[nH]cc(CCN(C)C)c2c1 34801061 XBGZQBKCTZAIMW-UHFFFAOYSA-N 344.499 4.928 30 1 EJEF C=CCCCCOc1ccc(F)cc1-c1cnc(OCCC=C)n1C 103245638 CSIJDNPARFEYCV-UHFFFAOYSA-N 344.430 4.916 30 1 EJEF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(C#N)cc2[nH]1 587112265 FHZSFABGEMJQIE-NSHDSACASA-N 329.325 4.800 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)nc(C)n2C(C)C 587907333 JEJWIHVRRNVKPU-UHFFFAOYSA-N 338.838 4.987 30 1 EJEF CCCCCCC=CCCCCC[C@@H](OC(C)=O)[C@@H](C)NC(C)=O 2356543768 XFKUKRSLWIGTIC-YLJYHZDGSA-N 339.520 4.920 30 1 EJEF C[C@@]1([C@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504731 KYCRCFWRIFSJCC-KNQAVFIVSA-N 331.415 4.597 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc2cc(O)[nH]c2cc1Cl 587907555 PBTHSTOXWZEVIV-UHFFFAOYSA-N 332.186 4.589 30 1 EJEF C=C1CC[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@@H]2C=C(CO)C[C@@H](OC(C)=O)[C@H]12 2356804509 ZDZOSEOBJNWVFT-IUVRRTPNSA-N 346.511 4.511 30 1 EJEF CC[C@@]12CCC(=O)C(c3ccccc3)=C1c1ccc3[nH]ncc3c1C2 34633790 XMXSDIHLINKFLN-QFIPXVFZSA-N 328.415 4.789 30 1 EJEF CCCCCCC[C@@]1(c2cccc(Cl)c2)NC(SC)=NC1=O 84688536 ANYYPROESJFFSU-KRWDZBQOSA-N 338.904 4.745 30 1 EJEF C=C1C[C@]2(CC[C@H]3C(C)=CCC[C@@]3(C)C(=O)OC)C[C@H]1CCC2=O 238734043 NUOVUYJGGZJZBZ-HRQSHJORSA-N 330.468 4.618 30 1 EJEF CCc1ccc(-c2nc(-c3nc4cccc(C#N)c4[nH]3)cs2)cc1 587015700 IFVBXSVXBXIGRX-UHFFFAOYSA-N 330.416 4.787 30 1 EJEF O=C(/C=C/c1ccc(Cl)cc1)c1coc2cc([N+](=O)[O-])ccc12 587280089 IRWPPKIDVAWHHL-FPYGCLRLSA-N 327.723 4.891 30 1 EJEF C=C[C@]1(C)CC[C@H]([C@@]2(C)CCCC(C)(C)[C@H]2CC(=O)OC)C(=O)C1 2356338041 LDVSXMCXDQWZKB-AXNOTKAXSA-N 334.500 4.944 30 1 EJEF C=CCc1ccc(Oc2cc(CC=C)cc(OC)c2O)c(OC)c1 5999172 IHJFUBOOWFHEMB-UHFFFAOYSA-N 326.392 4.659 30 1 EJEF biogenic CCc1ccc(Oc2ccc(/C(=N/O)Nc3ccccc3)cn2)cc1 72184283 SNHKSOBECGROKN-UHFFFAOYSA-N 333.391 4.684 30 1 EJEF Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(N)c3)ccc21 84740038 SNWRBEUXVYBKQY-ZRDIBKRKSA-N 326.399 4.810 30 1 EJEF CC1=CCCC(C)(C)[C@H]1/C=C/C(=O)/C=C/c1ccc(-n2cncn2)cc1 96909860 GDQBVRSJIRMIRX-ANUXPWIJSA-N 347.462 4.788 30 1 EJEF CC1=C(O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=CCCC1=O 2356471108 KUTRRKIYJVTIAU-NYSBEXSLSA-N 328.452 4.695 30 1 EJEF COc1cccc(N/C(S)=N/N=C2\C[C@H]3CC[C@]2(C)C3(C)C)c1 101579336 UHLHPOAKYMBUPI-PFMJVNFESA-N 331.485 4.595 30 1 EJEF CCOc1ccc2sc(/C=N/Cc3ccc(F)cc3)c(O)c2c1 5175603 RSPAHWULSCVZNH-RGVLZGJSSA-N 329.396 4.764 30 1 EJEF CCCCC[C@@H](O)/C=C\C1=C(CCCCCCC(=O)O)C(=O)CC1 13521583 YBHMPNRDOVPQIN-BHEFUSTPSA-N 336.472 4.569 30 1 EJEF biogenic,in-vitro C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)O 28539445 QYCOHMYDSOZCQD-BFKQREOLSA-N 334.456 4.661 30 1 EJEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(F)cc1 73297192 XPBGWWALRCLTNG-UHFFFAOYSA-N 339.801 4.744 30 1 EJEF C=C(C)CN(CC)c1cc(Oc2ccc(OC)c3ccccc23)ncn1 82067772 VXHWHBHKLARZGN-UHFFFAOYSA-N 349.434 4.833 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 299809163 GNFABWAPJFOZSF-LJFDNOAXSA-N 328.496 4.970 30 1 EJEF Cc1ccc2c3c(c(CCC=O)c(C4CC4)nc13)-c1ccccc1C2=O 587099513 LKXGKPLBHJOFFR-UHFFFAOYSA-N 341.410 4.764 30 1 EJEF N#Cc1c(-c2ccc(N3CCCCC3)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587648730 KLMYOYMJKDZJLG-UHFFFAOYSA-N 346.390 4.605 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(NCc2cccnc2)cc1 587906366 BXJKRSUHTITOSO-UHFFFAOYSA-N 348.833 4.756 30 1 EJEF C[C@H]1c2c(-c3ccc(O)cc3)c(-c3ccccc3C#N)nn2CC1(C)C 1857649147 UFJPMGDCRVLIOC-AWEZNQCLSA-N 343.430 4.938 30 1 EJEF OC1(C#Cc2ccc(F)c(-c3noc4ccccc34)c2)CCCCC1 206032026 UWNLKJQNQMYHHE-UHFFFAOYSA-N 335.378 4.681 30 3 EJEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CC(=O)c1ccoc1 39093281 DVUUHZNLLSLOKO-GKBFQHABSA-N 344.451 4.804 30 1 EJEF biogenic,in-vitro N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](NCCc4ccccc4)CC3)c2c1 100806784 GMOSPGFRDPBEEZ-MXVIHJGJSA-N 343.474 4.898 30 1 EJEF Cc1nc(N[C@@H]2CCCc3ccccc32)cc(-c2ccc(C#N)cc2)n1 142622868 OJOKOGJOQYGNRJ-HXUWFJFHSA-N 340.430 4.813 30 1 EJEF N#Cc1ccc2c(C(=O)c3csc(-c4ccccc4)n3)coc2c1 587280013 YJOXAVGEJYRBOL-UHFFFAOYSA-N 330.368 4.659 30 1 EJEF CC[C@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506116 NMMWQBCQPYQDSE-JOCHJYFZSA-N 331.415 4.708 30 1 EJEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1F 587915413 QIPAOTDSPPYDEH-UHFFFAOYSA-N 339.193 4.940 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(F)cc1OC 587915664 RWOOLTUREWWQFS-UHFFFAOYSA-N 325.166 4.550 30 1 EJEF CC1(C)CC[C@@]2(c3ccsc3CCN2Cc2ccco2)[C@@H](C=O)C1 962719204 XPNBBVJTUAQTOU-QRWLVFNGSA-N 343.492 4.620 30 1 EJEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356401864 QYCOHMYDSOZCQD-XAMWDVODSA-N 334.456 4.661 30 1 EJEF C=C(C)C=CCC(C)=CCOc1c(OC)cc(C=CCO)cc1OC 2356489121 KEIALQFUUYIXCJ-UHFFFAOYSA-N 344.451 4.557 30 1 EJEF O=C(O)CCc1ccc(C#Cc2ccccc2-c2ccccc2)cc1 95597706 SAGLWDVKYHPROP-UHFFFAOYSA-N 326.395 4.771 30 1 EJEF Cc1c(CC/N=C2\C=C(O)OC23CCCCC3)c2ccccc2n1C 104048892 NGULABXZHNKCIJ-ZBJSNUHESA-N 338.451 4.603 30 1 EJEF CCCCCCCCC[C@@H]1C/C(=N\OC)c2c(O)cc(O)cc2O1 299821982 CUEMKEJBEOQUGV-OQCHKFKFSA-N 335.444 4.740 30 1 EJEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc3ccccc3s1)O2 587415425 SANLETBFSRFAQG-HXUWFJFHSA-N 348.427 4.566 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc(CC(F)(F)F)c(F)c1 587912457 IONCONWSAFHBJU-UHFFFAOYSA-N 342.719 4.992 30 1 EJEF CCCN1[C@H](C)Cc2ccccc2[C@H]1[C@@H](C#N)c1cccc(OC)c1 963235090 FVATXFJNKLLAOI-XGRCMKMKSA-N 334.463 4.700 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(C(C)(C)C)ccc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c1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 27308067 JVFZUBWCNVBIIU-KNTRCKAVSA-N 334.415 4.751 30 1 EJEF N#CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1 28878413 XWQQVXPJZWZEFN-UHFFFAOYSA-N 349.865 4.879 30 1 EJEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@H](C)C(=O)CC/C(COC)=C/[C@@H]1O 95595321 KWAQCPGXANDQMY-DKISUGDQSA-N 334.500 4.618 30 1 EJEF CC[C@H](C)c1ccc2[nH]c(-c3cccc4c3OCCO4)c(C#N)c2c1 587643661 VWNNCHKUWDTPHY-ZDUSSCGKSA-N 332.403 4.991 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccccc1N1CCCCC1 587902738 OMVHMMKKJILETH-UHFFFAOYSA-N 325.839 4.739 30 1 EJEF CCCCCCC=CCCCCCCCC(=O)NCC(=O)OC 2356805531 ZVPAWIUOYQZBHZ-UHFFFAOYSA-N 325.493 4.533 30 1 EJEF C=C1[C@H](OC(C)=O)CC[C@]2(C)C[C@@H](O)C3=C(C)CC[C@@H](C[C@@H]12)C3(C)C 2356765212 BMPKIAPYMZISRD-FEEZOJJESA-N 346.511 4.798 30 1 EJEF C[C@@H]1CCCN1CCc1cc2cc(-c3cccc(C#N)c3)ccc2o1 13606785 WWEXCCZITRBBJR-MRXNPFEDSA-N 330.431 4.998 30 1 EJEF O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccccc1O 84652170 CBMDPPYGYVSFLG-BUHFOSPRSA-N 330.383 4.867 30 1 EJEF CC(C)=CCC/C(C)=C/C(=O)c1cc(O)cc(Br)c1O 238756089 ZBBFBLKJCIWCPI-YRNVUSSQSA-N 339.229 4.736 30 1 EJEF Cc1ccc([C@H](C#N)[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509201 YOQSMOMZTOLAMX-FPOVZHCZSA-N 331.415 4.515 30 1 EJEF COc1ccc(/C=C2\CCCC(C(=O)c3ccccc3)=C2O)cc1O 653894747 AOCQVBDFCUYWOO-FOWTUZBSSA-N 336.387 4.663 30 1 EJEF C[C@]12CC[C@@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C/C=N/O 118922683 ANMNVBUOFSRPMF-OJPGIRDBSA-N 331.500 4.776 30 1 EJEF N#Cc1cc(Br)c2nc(-c3ccc(Cl)cc3)[nH]c2c1 587069317 HZNXKZXAKRFEMA-UHFFFAOYSA-N 332.588 4.517 30 1 EJEF CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1CCC#N)CC2=O 587469560 NPFLWDLQGCYYCR-VLIAUNLRSA-N 327.424 4.543 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)[C@H](C=O)[C@H]1C(C)(C)CCC[C@]21C 2356472765 IHSCVTPHQHBWMZ-VTOVKPRRSA-N 346.467 4.610 30 1 EJEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H]3C[C@]21[C@H]1O[C@]31C 2356710924 ZGIJSQYZOQVMBL-IAFDNJPISA-N 346.511 4.728 30 1 EJEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@@H]1OC)OC2=O 5924218 ODVCRTZCBFWAOL-PQZFABJOSA-N 342.435 4.907 30 1 EJEF CC(C)[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13736402 HCJQBDUSGVRKSO-RZAWSJAESA-N 328.496 4.970 30 1 EJEF C=CCN(Cc1coc(-c2ccccc2OCC)n1)C1CCCC1 72184080 GRDSZUJJKJZOPW-UHFFFAOYSA-N 326.440 4.671 30 1 EJEF Cc1ccc([C@@]2([C@@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587505394 KPICRHZVCPNNGT-RBBKRZOGSA-N 349.405 4.596 30 1 EJEF O=C1Nc2c(Cl)cccc2C1=NN(c1ccccc1)c1ccccc1 1857644700 KJBOYCINSJYWNR-UHFFFAOYSA-N 347.805 4.835 30 1 EJEF C=C[C@]1(C)CC[C@H](C(=C)C=C[C@H](OC(C)=O)C(C)(C)O)C[C@@H]1C(=C)C 2356711272 QPTQMTHCYJZSRH-CUXKYVRBSA-N 346.511 4.986 30 1 EJEF NC1(C#Cc2ccc(F)c(-c3noc4ccccc34)c2)CCCCC1 206032049 JTSAVWSSKQQNLH-UHFFFAOYSA-N 334.394 4.647 30 3 EJEF N#Cc1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1 13589400 CKFMMVLRYYANSV-UHFFFAOYSA-N 330.431 5.000 30 1 EJEF O=C(/C=C\c1ccccc1)Oc1ccc(/C=C2\CCCCC2=O)cc1 31896336 FZZDKGCMZNPEGV-HBKDFCBLSA-N 332.399 4.832 30 1 EJEF O=C(/C=C/c1cc2ccccc2nc1Cl)c1ccc2c(c1)OCO2 73388687 GIDIHQHBYSWGGI-FNORWQNLSA-N 337.762 4.513 30 1 EJEF C=C[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587815964 RVHDIVWNMJHMIJ-KZULUSFZSA-N 346.243 4.552 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@@H](N=O)CCCO2 587909480 XVWKJOXZLYHNPB-KRWDZBQOSA-N 341.794 4.729 30 1 EJEF Cc1nc(NC(=O)c2ccccc2)sc1C(=O)/C=C/c1ccccc1 1857562272 IWAJRPXIIOADQX-OUKQBFOZSA-N 348.427 4.600 30 1 EJEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3C 2356311528 ZJTSNYHPKIGSEQ-DOMJYJSXSA-N 328.496 4.970 30 1 EJEF Cc1ccc(-c2nc3ccc(-c4nc5cc(C#N)ccc5[nH]4)cc3[nH]2)cc1 13652025 GWGKULAYEMDUEB-UHFFFAOYSA-N 349.397 4.953 30 1 EJEF C=C1CC[C@@H]2C(C)(C)C[C@H](OC)C[C@]2(C)[C@@H]1CCC1=CC(=O)OC1 15061175 ZOOLSWODYMPPIZ-XKGFGPFHSA-N 332.484 4.674 30 1 EJEF biogenic CC(C)=CCC[C@@H](C)C1=C(Nc2ccccc2)C(=O)C(C)=C(O)C1=O 102955528 HIHMTRFLKNRJAT-CQSZACIVSA-N 339.435 4.719 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccsc1Br 587918824 KIQKKMLDGLXJOP-UHFFFAOYSA-N 327.630 4.572 30 1 EJEF C=C1C[C@@H](c2c(OCc3ccccc3)ccc3ccccc23)OC1=O 653907588 JSYVVGKHCXTQEW-FQEVSTJZSA-N 330.383 4.963 30 1 EJEF CCCCCCCCCC[C@@H]1OC(=O)c2ccccc2[C@H]1C(=O)O 42876636 OPPZUSGXDILZOQ-ZWKOTPCHSA-N 332.440 4.925 30 1 EJEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@@](C)(OC)[C@@H]1O 43544051 YLCXJNOKPGBEPM-DPBVHHOFSA-N 340.504 4.894 30 1 EJEF C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)/C(=C/C=N/O)CC[C@H]12 299809323 PISNLBSRVGDYRY-GHJAIJSVSA-N 329.484 4.697 30 1 EJEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Cl)cc(Cl)c2[nH]1 587189988 HENLUTMDWDRMMI-VIFPVBQESA-N 332.190 4.881 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cnc1-n1cccc1 587903340 OKFZMDZYTQCTRQ-UHFFFAOYSA-N 343.213 4.588 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(NCc2ccccc2)n1 587910704 OPZUXFLMVCGIBW-UHFFFAOYSA-N 348.833 4.756 30 1 EJEF CC1(C)[C@@H](C[C@]2(C)c3ccc(F)cc3C[C@H]3CCCN32)[C@H]1CC#N 963113495 RHLRMISHJJTECE-RDPOXOKHSA-N 326.459 4.637 30 1 EJEF C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](C)(O)[C@H]2C1 2356779109 MAJDPHJRRGCCME-VROINQGHSA-N 342.523 4.894 30 1 EJEF CC1=CC(=O)CC(C)(C)[C@H]1CCC1=CC[C@H](c2ccoc2)OC1=O 15268014 JVCOVRPXVQTCSZ-ZWKOTPCHSA-N 328.408 4.536 30 1 EJEF biogenic N#Cc1c(O)nnc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 17138972 NTDONNIDVGEZRE-UHFFFAOYSA-N 342.185 4.695 30 1 EJEF CC(=O)NC(C)(C)C#C/C=C/C[C@H](C)Cc1cccc2ccccc12 29489193 QLLOOGXAAVSCHY-QWNKOJSDSA-N 333.475 4.883 30 1 EJEF C=CCC(=O)NCC[C@@H]1C[C@H](c2ccccc2)Cc2ccc(OC)cc21 45497242 DVCGMJAEFTUMDT-WOJBJXKFSA-N 349.474 4.591 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)[C@H](C=O)[C@H]1C(C)(C)CCC[C@@]21C 2356472764 IHSCVTPHQHBWMZ-DRAMBROLSA-N 346.467 4.610 30 1 EJEF C[C@@H](c1cccc(OCc2ccccc2)c1)N(O)C(=O)c1ccccc1 29571771 PRTQOWHEONLOCF-KRWDZBQOSA-N 347.414 4.858 30 1 EJEF N#Cc1c(O)nc(SCc2ccccc2)c2c1-c1ccccc1CC2 73160355 QVUNFYOXAPUVEZ-UHFFFAOYSA-N 344.439 4.717 30 1 EJEF CCO/N=C/COc1ccc(Oc2cccc(C(F)(F)F)c2)cc1 103289290 HHFLMHDUXMLSGA-UFFVCSGVSA-N 339.313 4.899 30 1 EJEF COc1c(O)c2c(c(O)c1C(C)C)[C@H](C=O)[C@@H]1C(C)(C)CCC[C@]21C 2356472766 IHSCVTPHQHBWMZ-VYAXVDJTSA-N 346.467 4.610 30 1 EJEF Brc1ccc(-c2csc(N/N=C\c3ccco3)n2)cc1 13115022 KECGDNDIPWAYCW-PXNMLYILSA-N 348.225 4.612 30 1 EJEF CN(C)/C=N/c1c(Cl)cc(NCc2ccccc2O)cc1Cl 100799292 GOZJCXGNKYDVBY-KEBDBYFISA-N 338.238 4.533 30 1 EJEF CCCCCCCCCCCCCC[C@H](C)C(=O)OC[C@H](O)CO 2356789805 DSOYABYKFGNXJF-RBUKOAKNSA-N 344.536 4.610 30 1 EJEF CCCCCCCCCCCC[S@](=O)CC(=O)C(F)(F)F 36079988 HIQQJIUOQKSANW-OAQYLSRUSA-N 328.440 4.787 30 1 EJEF in-vivo O=C(/C=C/c1ccccc1)c1cc(O)cc2c1C[C@@H](c1ccccc1)O2 38894226 AMKOJZYLWZDFIY-LEQVUBRHSA-N 342.394 4.965 30 1 EJEF biogenic,in-vitro CCCCCC/C=C\CCCC[C@H](CCN)C[C@H](C(=O)O)[C@H](C)O 85505945 WRUCFUNVMYXLNX-ATESFJAQSA-N 341.536 4.510 30 1 EJEF biogenic,in-vitro C=C1C[C@H](C)[C@H]2[C@H]3Cc4ccc(O)cc4[C@]2(CCN3CC2CCC2)C1 100309296 AZJPPZHRNFQRRE-YYLLSARXSA-N 337.507 4.663 30 1 EJEF in-man Cc1c(F)c(C)c(F)c(C(=O)c2coc3cc(C#N)ccc23)c1F 587278803 VFEGWPZJPYCJML-UHFFFAOYSA-N 329.277 4.570 30 1 EJEF C=C[C@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813930 QRQAJRWBUBZCFD-QFYYESIMSA-N 326.253 4.550 30 1 EJEF CCCCOc1cc(C)c(C#Cc2cc(Cl)ccc2OC)cn1 587908440 VSLUUBWMEBCAQW-UHFFFAOYSA-N 329.827 4.631 30 1 EJEF C=CCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1 13835100 COHQROKUENHYIT-UHFFFAOYSA-N 340.854 4.921 30 1 EJEF C=C1C(=O)[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)O)C2 66103419 LFBCJTQSHORBLI-KIOJNPINSA-N 330.468 4.609 30 1 EJEF C=C1C[C@H](C)[C@@H]2[C@@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)C1 169305946 IUBIDMAHZPMISI-SVCSISOJSA-N 337.507 4.576 30 1 EJEF CCCc1c(O)ccc2c1O[C@H](c1cc(C#N)ccc1Cl)CC2=O 587461242 RJIVKEYABVFXEE-SFHVURJKSA-N 341.794 4.576 30 1 EJEF C[C@@]1([C@@H](C#N)c2ccc(F)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587504475 HHYFEDYISIMHMP-UGKGYDQZSA-N 349.405 4.736 30 1 EJEF COc1ccc(Cl)cc1C#C/C(=C/Br)C(F)(F)F 587912560 KOPZEJBPASJZMW-CLFYSBASSA-N 339.538 4.541 30 1 EJEF CCCC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915735 UHTKIDZVRFHIMJ-UHFFFAOYSA-N 330.786 4.870 30 1 EJEF C=C[C@@]1(C)CCC2=C([C@H](OC)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@H]1OC 1772589741 PQTOOMDYFBEZAY-ZYSXZPBFSA-N 348.527 4.506 30 1 EJEF CCCCCCCCCCOC(=O)c1ccc(O)c(NC(C)=O)c1 1857543269 WFMCEEFCGLVTMY-UHFFFAOYSA-N 335.444 4.648 30 1 EJEF CC(=CCO)CCC=C(CO)CCC=C(C)C(=O)C=C(C)C(C)C 2356677547 TXHUPZWOUSBILR-UHFFFAOYSA-N 334.500 4.522 30 1 EJEF C=C1CCC[C@@]2(C)[C@H]1C[C@@]1(C)CC[C@@](O)(C(C)C)C1=C[C@H]2OC(C)=O 2356697764 OXGDPFIFMLXOFI-KMHBYZIFSA-N 346.511 4.798 30 1 EJEF N#CC1(CCCN2CCCCC2)c2ccccc2CCc2ccccc21 1022021 MOJAIVKJWQBDTO-UHFFFAOYSA-N 344.502 4.861 30 3 EJEF C[C@H](C#N)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N(C)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 26395004 RUSXTWFXTUGHQG-SXJNHJEASA-N 342.527 4.626 30 1 EJEF CON=C1[C@@H](C)[C@H](c2cccc(F)c2)N[C@H](c2cccc(F)c2)[C@H]1C 73196741 SRTYIJAODZICQH-VUIMYGBESA-N 344.405 4.625 30 1 EJEF N#Cc1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2c1 587083092 GBPZTRUDEPKPSO-UHFFFAOYSA-N 339.185 4.957 30 1 EJEF CCCCC#Cc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1 587405844 NOUPJUNUDFBRPL-NRFANRHFSA-N 333.431 4.825 30 1 EJEF N#Cc1ccc(NC(=O)c2cc(Cl)c(-c3ccccc3)cc2O)cc1 1857573608 IVAPFXRAIICUCY-UHFFFAOYSA-N 348.789 4.837 30 1 EJEF CC1(C)[C@H]2CC[C@]3(C)[C@@H](CC=C4C(=O)CC[C@]43C)[C@]2(C)CC[C@H]1O 2356688349 WNSVHUKQYKENBT-RSBIIAMVSA-N 330.512 4.905 30 1 EJEF CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1CCC#N)CC2=O 587469347 NPFLWDLQGCYYCR-VBKZILBWSA-N 327.424 4.543 30 1 EJEF CCCCOc1ccc(C2=NOC(=O)C2=CC=Cc2ccccc2)cc1 2356553263 STJARMGUCGYELR-UHFFFAOYSA-N 347.414 4.766 30 1 EJEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)c3c(OC)cc(=O)oc3C[C@@]21C 2356827679 IOJAEVLONPDUJK-OTNPHJDUSA-N 328.452 4.625 30 1 EJEF C#C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@@H]2C1 13760828 FGMARUFVNCEQCL-SCYKMPJCSA-N 342.523 4.599 30 1 EJEF CC(=O)C1=CN(C(=O)Oc2ccccc2)C=C[C@H]1c1ccc(C)cc1 28649355 LBGLHYRKPNFBJA-IBGZPJMESA-N 333.387 4.580 30 1 EJEF CCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC)cc12 73296205 ZQDNPMICNHANPT-UHFFFAOYSA-N 344.499 4.976 30 1 EJEF N#Cc1nc(Cl)cc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12 587077312 RCKVSWLFYQTJDK-UHFFFAOYSA-N 343.217 4.606 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(O)c(OC)cc2ccccc12 587910305 UTAJMIMXHHMDDW-UHFFFAOYSA-N 338.790 4.616 30 1 EJEF C=C[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2[C@@H](OC(C)=O)C1 2356564900 ICHSDMXTKNHIEL-BUVBBLFWSA-N 346.511 4.654 30 1 EJEF Cc1c2c(c(CCCCC#N)c3c1Oc1ccccc1O3)C(=O)OC2 35090775 OHYHUVYQVJFGNZ-UHFFFAOYSA-N 335.359 4.800 30 1 EJEF CC1=C(C)C(=O)C([C@H](CCCCCCO)c2ccccc2)=C(C)C1=O 100821123 GDTKQVSBONGHKE-LJQANCHMSA-N 340.463 4.518 30 1 EJEF C=CCc1cccc2nc(-c3cc(Br)c(F)cc3F)[nH]c12 587136411 PQPLSIRFINBALK-UHFFFAOYSA-N 349.178 4.999 30 1 EJEF C=CC[C@H](C)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587810921 DSZXUVOJNNOHIJ-MMPTUQATSA-N 326.253 4.550 30 1 EJEF CCCS[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 95595393 BWILTZQBMYBOND-FQEVSTJZSA-N 338.428 4.762 30 1 EJEF O=C1/C(=C/c2ccc(NCc3ccccc3)cc2)Oc2ccccc21 169334619 DCFFAFGQWVFPTB-STZFKDTASA-N 327.383 4.915 30 1 EJEF C=CCc1cccc2nc([C@@H]3C[C@@]34CCOc3ccc(OC)cc34)[nH]c12 586918659 ZLVRFFAQXHABLN-HTAPYJJXSA-N 346.430 4.508 30 1 EJEF N#Cc1c(-c2c[nH]c3cccc(Cl)c23)[nH]c2c(C(=O)O)cccc12 587638865 RPWYKGWIJKNDIJ-UHFFFAOYSA-N 335.750 4.539 30 1 EJEF CO[C@]12O[C@H](C=C(C)C)Cc3c(C)ccc(c31)C(=O)C(C(C)C)=C2C 2356409140 AJMWFJQTFQBHGT-OPAMFIHVSA-N 340.463 4.871 30 1 EJEF C=C(C)[C@@H]1CCC(=C)[C@H](C[C@@H](O)c2ccoc2)[C@@]1(C)CCC(=O)O 2356751249 XDQQBHHMLJBEPY-GNBUJSLZSA-N 332.440 4.733 30 1 EJEF C/C(O)=N\c1ccc(Nc2cc3c(cn2)nc(-c2ccco2)n3C)cc1 74388318 FRGVROZDQVEYSK-UHFFFAOYSA-N 347.378 4.580 30 3 EJEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]23CC(=O)C=C[C@H]2CC[C@@H]13 13558982 NQZXXXBLNLVSLI-JWWGXYJUSA-N 328.496 4.515 30 1 EJEF C[C@@H]1CCCN1/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72183332 RFUJCUULWXXUDB-GJGNJIHCSA-N 347.418 4.647 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(C)c(C)c([N+](=O)[O-])c(C)c1C 587900547 RWAWGFOVOLLVRL-UHFFFAOYSA-N 343.810 4.890 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(N)c(Cl)c1 587903613 KUYGCZSRLKFMGB-UHFFFAOYSA-N 326.610 4.637 30 1 EJEF CCCCCCCC[C@@](C)(O)CCc1oc(OC)c(C)c(=O)c1C 49781492 PLHADEKOUZFLFG-HXUWFJFHSA-N 338.488 4.699 30 1 EJEF Cc1ccc2c(c1)C=CC(=CC=C1C=CC(=O)c3ncccc31)N2C 1857623500 OCZQEOWNYSRLIQ-UHFFFAOYSA-N 326.399 4.573 30 1 EJEF C=C(C[C@H](O)C=C(C)C)[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356686347 BDWRBFXGAIYIDJ-ATGHQJMRSA-N 346.511 4.510 30 1 EJEF CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356746373 QRBQTBMHAOMKGV-MTUNSFAGSA-N 331.500 4.776 30 1 EJEF C/C=C1\C(=O)C[C@@H]2[C@@H]3CC=C4C[C@@H](NC)CC[C@]4(C)[C@H]3CC[C@]12C 255213169 GOMRCYPDGYPDER-GKJVVSCHSA-N 327.512 4.663 30 1 EJEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(C)cc1C)CC2=O 587468887 KSSQWQNSZNCWPY-QFIPXVFZSA-N 349.430 4.736 30 1 EJEF N#Cc1c(-c2ccc(Br)cc2F)[nH]c2cc(F)ccc12 587634138 AUSWCMQQNSDKCB-UHFFFAOYSA-N 333.135 4.747 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(OC)c(C#N)cc2ccccc12 587910129 LECMUBVOJZTTCP-UHFFFAOYSA-N 347.801 4.782 30 1 EJEF C=C(C)[C@H]1CC/C(C)=C/CC[C@H](C)C(=O)CC/C(COC)=C/[C@@H]1O 95595322 KWAQCPGXANDQMY-AJEOHDQVSA-N 334.500 4.618 30 1 EJEF COc1cc(N(C)C)ccc1C(=O)/C=C/c1ccc2ccccc2c1 96914975 UTOIWYBOFUMQOK-UKTHLTGXSA-N 331.415 4.811 30 1 EJEF CN(Cc1ccccc1)[C@@H]1CC[C@@H](c2c[nH]c3ccc(C#N)cc23)C1 169363663 SFBJTMLENCFVLH-RTBURBONSA-N 329.447 4.808 30 1 EJEF Cc1sc2c(c1C)CCN[C@H]2c1c(Cl)cc(C#N)cc1Cl 963014791 VFRHUDWCKDBCQH-HNNXBMFYSA-N 337.275 4.779 30 1 EJEF CCCCCC[C@H](CCCCCC(=O)Nc1ccccc1)C(=O)NO 1772577498 DIBNKUUJXGHEOE-QGZVFWFLSA-N 348.487 4.668 30 1 EJEF C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@H](OC(C)=O)[C@@]3(C)CO)C1 2356615241 AUMHUSASFFPCHH-HQZKGGBDSA-N 346.511 4.656 30 1 EJEF Cc1ccc([C@@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 49113119 JXEMLALXNIGHJH-BDTNDASRSA-N 334.463 4.714 30 1 EJEF C#CC1(NCc2coc(-c3cccc4ccccc34)n2)CCCCC1 72181959 YVUVMSUHMWZDFO-UHFFFAOYSA-N 330.431 4.921 30 1 EJEF COc1ccc(C2(c3nc4ccc(C#N)cc4[nH]3)CC3(CCC3)C2)cc1 587935422 KQLYQHKRKUAEIM-UHFFFAOYSA-N 343.430 4.693 30 1 EJEF C[C@@H](c1ccc(OCc2ccccc2)cc1)N(O)C(=O)c1ccccc1 29571196 OLPFVKSFFVYYIY-KRWDZBQOSA-N 347.414 4.858 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc2[nH]c(Cl)c(C=O)c12 587911021 FDQCKDHXUMBGME-UHFFFAOYSA-N 344.197 4.696 30 1 EJEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(C(=O)OC)CCC[C@]23C)O1 2356780983 HFWSHEGCAPRVLI-JSQCKWNTSA-N 334.500 4.896 30 1 EJEF CC[C@H](C)/N=C(\Nc1nccs1)Nc1cc(C)nc2ccccc12 1842135 MBHYXGIPAYUKIJ-LBPRGKRZSA-N 339.468 4.678 30 1 EJEF N#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2 6512462 PZGNMVIJICYTHG-UHFFFAOYSA-N 347.896 4.961 30 1 EJEF CC(=O)O[C@@H]1C[C@]2(C)C[C@@H]3O[C@]3(C)CC[C@@H]2[C@@H]2C(C(C)C)=CC[C@]12C 40980006 MPDXVXDKHVULAA-NGEYSQDSSA-N 346.511 4.894 30 1 EJEF biogenic CCCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O 43422676 HXVIICSLOWEDCX-UHFFFAOYSA-N 344.492 4.758 30 1 EJEF C=CCC/C=C(\C)C[C@H](C)/C=C/C=C/C[C@H]1C[C@@H](O)[C@H](C)[C@](C)(O)O1 85640561 XQXASYPXMXVQCZ-UNESDYGGSA-N 348.527 4.922 30 1 EJEF C=C1C(=O)N(c2ccccc2)N(c2ccccc2)[C@@H]1c1ccccc1 299861032 HNCWODSMTUGLKD-NRFANRHFSA-N 326.399 4.752 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(Cl)c1O 587899919 JUAVNZYCQNHASL-UHFFFAOYSA-N 327.594 4.761 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)Cc1cc(N)ccc1-2 587909353 UCJGMWGHDLUBBE-UHFFFAOYSA-N 345.829 4.902 30 1 EJEF C=CC(C)(C)c1c(OC)cc2c(c1O)C(=O)C[C@@H](c1ccccc1)O2 49070031 AJMQYQHLQAGFKR-HNNXBMFYSA-N 338.403 4.571 30 1 EJEF C=CCCO[C@H]1Cc2c1nc1c(C)ccc3c1c2-c1ccccc1C3=O 587099601 OHIVPUXFFCYYQC-SFHVURJKSA-N 341.410 4.945 30 1 EJEF N#Cc1ccc2c(C(=O)c3cc(C(F)(F)F)ccc3F)coc2c1 587278295 NGQPTGKZFZZDCU-UHFFFAOYSA-N 333.240 4.693 30 1 EJEF C[C@]1([C@H](C#N)c2ccccc2F)CC(=O)c2ccc3c(c2O1)CCCC3 587501911 GNVHCTBDYMGZRK-XMSQKQJNSA-N 349.405 4.736 30 1 EJEF N#CC1(c2ccccc2)CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1 587507782 SJZDDWNWXDJQOD-UHFFFAOYSA-N 343.426 4.525 30 1 EJEF COc1cc2c(C#N)cnc(Nc3cccc(Cl)c3)c2cc1OC 13813014 FGOHOSIVNWPTCI-UHFFFAOYSA-N 339.782 4.521 30 1 EJEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C)o1 19338359 YTYMBDXXWGMJFX-CQGUWYRNSA-N 343.423 4.595 30 1 EJEF O=C1CC(c2ccccc2)=Nc2ccc(C#Cc3ccccc3)cc2N1 101095226 QWNFPSHQDQDJLX-UHFFFAOYSA-N 336.394 4.549 30 1 EJEF C=C1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1 101141458 NDRKRHOOZQTUCO-GOTSBHOMSA-N 333.475 4.687 30 1 EJEF C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2C/C=N/O 299808865 ANMNVBUOFSRPMF-NFZVHSFMSA-N 331.500 4.776 30 1 EJEF C=C1C=CO[C@@H]1OC(=O)C=C(C)CCC=C(C)Cc1cc(C)co1 2356517591 OADOLQVJFHCCSN-HXUWFJFHSA-N 328.408 4.773 30 1 EJEF COc1ccccc1/C=C/C(=O)c1cc(CC=C(C)C)c(O)cc1O 95586287 QKXKRVNTCSFNBP-ZHACJKMWSA-N 338.403 4.511 30 1 EJEF COc1cc2c(cc1C(=O)/C=C/c1cccc(Cl)c1)SCO2 114995443 BCZFNPBRQAESQP-AATRIKPKSA-N 332.808 4.687 30 1 EJEF CO[C@@]12O[C@@H](C=C(C)C)Cc3c(C)ccc(c31)C(=O)C(C(C)C)=C2C 238771699 AJMWFJQTFQBHGT-AOMKIAJQSA-N 340.463 4.871 30 1 EJEF COc1ccc(C(=O)O/N=C2\CCCC\C2=C/c2ccccc2)cc1 5887959 JXSWTOIIWVRIMY-GIUFQOGJSA-N 335.403 4.866 30 1 EJEF CCCCCCC(=O)NCCCCCCCC#CCCCC(=O)O 43059691 UGVCHIUURWYSNO-UHFFFAOYSA-N 337.504 4.672 30 1 EJEF in-vivo CCCCCCCCCCCCNC(=O)Cc1ccc(O)c(OC)c1 43815698 RKJUCUQACSSXQI-UHFFFAOYSA-N 349.515 4.980 30 1 EJEF FC(F)(F)c1ccc2[nH]cc/c(=N\N=C\c3ccc(Cl)cc3)c2c1 45167267 ILPMDIKCAADAAN-AUEPDCJTSA-N 349.743 4.775 30 1 EJEF CCC(CC)COc1cccc(O)c1C(=O)/C=C/c1ccc(O)cc1 169353918 PUZVSDMTUQZVMC-JLHYYAGUSA-N 340.419 4.809 30 1 EJEF COc1ccc(/C=C/C(=O)c2ccccc2-c2ccc(F)nc2)cc1 203351831 ZASUIVFPQNAMAV-XYOKQWHBSA-N 333.362 4.792 30 1 EJEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CCCC=CCC1 587891324 YNBGZWVXPALKDG-UHFFFAOYSA-N 348.273 4.712 30 1 EJEF C#CCN[C@H]1CCc2c(OCc3ccc4ccccc4c3)cccc21 1857747455 WKXWUAVDSONYMR-QFIPXVFZSA-N 327.427 4.629 30 1 EJEF C=C1CC[C@]2(C)[C@H](C(C)C)CC[C@@H]2[C@@H]2C=C(CO)C[C@H](OC(C)=O)[C@H]12 2356804512 ZDZOSEOBJNWVFT-ZOJFBHTKSA-N 346.511 4.511 30 1 EJEF CCCCCCCCCCSc1nc(N)nc2c1ncn2CC 95602184 BCORLQZUZTXRJJ-UHFFFAOYSA-N 335.521 4.661 30 1 EJEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2/C(=C\C)C(=O)C[C@@H]12 100777873 ORVROQPLYIDWBD-ZVBJZZAYSA-N 330.468 4.638 30 1 EJEF endogenous,in-man C[C@H](C#N)Oc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587502156 DXNBBXJQWAAOBD-SPLOXXLWSA-N 347.414 4.563 30 1 EJEF Cc1cc(C)c2c(n1)sc1c(-c3ccccc3)c(C#N)c(N)nc12 19798006 MHTKCTUCNBQSQR-UHFFFAOYSA-N 330.416 4.582 30 3 EJEF aggregator O/C(=N\c1c(-c2ccccc2)sc2cccc[n+]12)c1ccccc1 29406865 MCLGASPWTBERHA-UHFFFAOYSA-O 331.420 4.790 30 1 EJEF N#Cc1c(O)nc(SCc2ccccc2Cl)c2cccc(F)c12 73160365 FZQXVIQWSCXTBS-UHFFFAOYSA-N 344.798 4.897 30 1 EJEF COc1ccccc1/N=C(\C)C1=C(O)C[C@@H](c2ccccc2)CC1=O 101583442 WZRAOLQWFIOWTJ-CAUNFOBBSA-N 335.403 4.746 30 1 EJEF C(=NOCc1ccccc1)c1nc2cc(Oc3ccccc3)ccc2[nH]1 587190143 KISGZDZRDSIJBS-UHFFFAOYSA-N 343.386 4.906 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2ccc(Cl)c(C)c2[nH]1 587228614 UODJVNSOYRFQAM-UHFFFAOYSA-N 349.906 4.934 30 1 EJEF CC(=Nc1ccc(Br)cc1)c1cc2ccccc2oc1=O 1081818899 HUILAPVHQYKBQT-UHFFFAOYSA-N 342.192 4.696 30 1 EJEF biogenic CCCC=CCCCCCCCCC(=O)C1=C(O)CC[C@H](O)C1=O 2356718338 RQLSBBXJAIBRHI-SFHVURJKSA-N 336.472 4.569 30 1 EJEF N#Cc1ccc(Cn2ccnc2)cc1Oc1ccc(Cl)cc1Cl 28255003 CKUAWXYQQWMTHM-UHFFFAOYSA-N 344.201 4.902 30 1 EJEF C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C 33903064 NCFRAPQDQZEHED-ZCPXKWAGSA-N 326.480 4.884 30 1 EJEF N#Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccncc2c1O 73312684 GLRRLFABHSQGDD-UHFFFAOYSA-N 341.345 4.680 30 1 EJEF COc1cccc(N/C(S)=N/N=C2\C[C@@H]3CC[C@]2(C)C3(C)C)c1 101579341 UHLHPOAKYMBUPI-BUEXAEATSA-N 331.485 4.595 30 1 EJEF N#Cc1cc(Cl)c2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2c1 587131304 DBRZHUXQAKAMQT-UHFFFAOYSA-N 343.764 4.969 30 1 EJEF CCCCCCCC(=O)NCCCc1nc2ccc(SC)cc2[nH]1 587228693 WNYWMIDKFFIFDK-UHFFFAOYSA-N 347.528 4.694 30 1 EJEF CC(NC(c1ccccc1)c1ccccc1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C 2356719764 HNYWDGXJXONHOD-NQIIRXRSSA-N 331.459 4.885 30 1 EJEF N#Cc1ccc(OCCCCCn2cc(C=O)c3ccccc32)cc1 43120230 MGWKKSVBYCEUIT-UHFFFAOYSA-N 332.403 4.575 30 1 EJEF CC(C)c1ccc2c(c1)/C(=N/O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O 64548874 DEWPSKUGNIGIND-OCKZNVDVSA-N 329.440 4.541 30 1 EJEF CC=C(C)C(=O)C[C@@H]1C[C@H](C)[C@]2(C)Cc3c(C)coc3[C@H](O)[C@H]2C1 2356770855 JPCWILYMYBDXDZ-GFXWAGQSSA-N 330.468 4.772 30 1 EJEF C=CCOC(=O)N1CC[C@H]2C[C@@H]1c1cc(-c3ccc(OC)cc3)ccc12 61943065 SOLIZAFIALYONP-LAUBAEHRSA-N 349.430 4.919 30 1 EJEF CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(C)[C@@H]2C1 100736903 IPVXUJZZPDSBLD-DNVCBOLYSA-N 330.472 4.609 30 1 EJEF N#Cc1cc(O)cc(-c2nc3ccc(Oc4ccccc4)cc3[nH]2)c1 587190328 HVTGZDSNNFEROU-UHFFFAOYSA-N 327.343 4.599 30 1 EJEF O=C(c1coc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)F 587280838 CBIZKJLJKOFZDY-UHFFFAOYSA-N 346.173 4.787 30 1 EJEF COc1ccc(Cl)cc1C#Cc1ncc(C(F)(F)F)cc1Cl 587914050 UYLZRXQZGMTLNG-UHFFFAOYSA-N 346.135 4.816 30 1 EJEF COC1=CC(=O)C=C(C[C@]2(C)C[C@H](C)[C@H]3CCC=C(C)[C@]3(C)C2)C1=O 2356607457 WAAPADPEUWXEFQ-IZFJRYAXSA-N 342.479 4.784 30 1 EJEF C/C(=N/O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 13834925 QRBQTBMHAOMKGV-HOBPFDQESA-N 331.500 4.776 30 1 EJEF O/N=C(/NC1CCCCC1)c1cccnc1Oc1ccccc1Cl 72182435 DWPUERZIWCQCEW-UHFFFAOYSA-N 345.830 4.585 30 1 EJEF C=CCN1C(=O)/C(=N/c2ccc(Cl)c(Cl)c2)c2ccccc21 89774809 YHFSSVLGIARFQM-CAPFRKAQSA-N 331.202 4.647 30 1 EJEF O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccccc1Cl 103174962 IUSZSAPZISEQAI-ZSOIEALJSA-N 349.242 4.885 30 1 EJEF C=C[C@@]1(C)CCC2=C(C1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)OC 196464174 XFBAWFCNSXQJPU-GFOJFJKKSA-N 330.468 4.618 30 1 EJEF CS/C=C/C(=O)O[C@H]1C[C@H]2CC(=O)C(=C(C)C)C[C@]2(C)[C@H](C)C1 14450790 HDHDUJDLKYTRAS-GKVNCMIFSA-N 336.497 4.527 30 1 EJEF endogenous,in-man CCCCCCCC[C@H]1CCC[C@@]1(CCCCCNN)C(=O)O 95099210 FAFZXSQPKKRCKO-PKOBYXMFSA-N 326.525 4.632 30 1 EJEF biogenic,in-vitro C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=C/C=N\O 118921152 TVTQJLDGUNMYTM-IBMWWXIHSA-N 329.484 4.697 30 1 EJEF Cc1cccc(C)c1NC(=O)/N=C1\[C@H](C)[C@H](c2ccccc2)CN1C 169315614 CMJXNISJIXBJGC-ZAKLOSRSSA-N 335.451 4.599 30 1 EJEF CC[C@H](S)[C@H](C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587843305 IIYBDWVTVNSHRT-IOWHJBRQSA-N 346.309 4.508 30 1 EJEF COc1ccc(Cl)cc1C#Cc1cccc(C)c1Br 587901675 MQIFLYBURWAXKM-UHFFFAOYSA-N 335.628 4.819 30 1 EJEF COc1ccc(Cl)cc1C#Cc1c(OC)cccc1C(F)(F)F 587913724 DTWAQSRASIGIOW-UHFFFAOYSA-N 340.728 4.776 30 1 EJEF