smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(Cl)c(C)c(Cl)c(C)c1Cl 391371 VMNISWKTOHUZQN-UHFFFAOYSA-N 223.530 4.572 0 50 BJAA Clc1cccc(Cl)c1Nc1ccccc1 403974 HDUUZPLYVVQTKN-UHFFFAOYSA-N 238.117 4.737 0 50 BJAA C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C 3128010 GRTRADNNJCLYFO-VCKYCXPWSA-N 234.342 4.550 0 50 BJAA Clc1ccc(-c2ccccc2)c(Cl)c1 2010250 WEJZHZJJXPXXMU-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA in-vitro Cc1cccc2c1sc1c(C)cccc12 1081231 MYAQZIAVOLKEGW-UHFFFAOYSA-N 212.317 4.671 0 50 BJAA biogenic CC(C)c1cc(Br)cc(C(C)C)c1 65356642 VRKJTEHREIEDIE-UHFFFAOYSA-N 241.172 4.696 0 50 BJAA CC(C)=CCC(C)(C)Cc1ccccc1 3124424 GXTIJBJPMYENDE-UHFFFAOYSA-N 202.341 4.612 0 50 BJAA CCCCP(CCCC)CCCC 1689768 TUQOTMZNTHZOKS-UHFFFAOYSA-N 202.322 4.869 0 50 BJAA biogenic,in-vitro CC(C)=C1CC[C@H](C)C2=C(C1)[C@H](C)CC2 2169363 GIBQERSGRNPMEH-NWDGAFQWSA-N 204.357 4.869 0 50 BJAA endogenous,in-man CC(C)(C)c1ccc2[nH]c3ccccc3c2c1 53293961 TYXSZNGDCCGIBO-UHFFFAOYSA-N 223.319 4.619 0 50 BJAA in-vivo CCCCCC1CCC(C(F)(F)F)CC1 66323183 NPMMFSZXNAUQMB-UHFFFAOYSA-N 222.294 4.935 0 50 BJAA Cc1cc(C)cc(CCc2cc(C)cc(C)c2)c1 1727309 ZKHPOZWEBHHMQY-UHFFFAOYSA-N 238.374 4.705 0 50 BJAA CC1=C(C)[C@@]2(c3ccccc3)CC=CC[C@@]12C 71785843 JYNDXLAKZXPIKZ-DLBZAZTESA-N 224.347 4.631 0 50 BJAA Cc1ccc(/C=C/c2c[nH]c3ccccc23)c(C)c1 575443530 WQBVFAGBCHOBGQ-MDZDMXLPSA-N 247.341 4.955 0 50 BJAA CC(C)(C)c1ccc2[nH]c(C(C)(C)C)cc2c1 1518551 VUFPVCCYRUVHPZ-UHFFFAOYSA-N 229.367 4.763 0 50 BJAA in-vitro CCCC[C@H](CC)CCC(=O)CC(C)C 1571095 RLGPVWMQXJXBGR-ZDUSSCGKSA-N 212.377 4.598 0 50 BJAA in-vitro CCCCC(=O)C1(c2ccccc2)CCCCC1 44124770 OUTMUDSSNMZIAH-UHFFFAOYSA-N 244.378 4.648 0 50 BJAA CCCCOc1ccc(-c2ccc(C)cc2)cc1 2030513 PSOBLPZILKBIEA-UHFFFAOYSA-N 240.346 4.841 0 50 BJAA Cc1cc(-c2ccccc2)cc(-c2ccccc2)n1 3097904 KPUJGVVPKGQHPF-UHFFFAOYSA-N 245.325 4.724 0 50 BJAA C/C(=C(/C)c1ccccc1)c1ccccc1 1577122 ATYQGOFMEQUNMJ-BUHFOSPRSA-N 208.304 4.637 0 50 BJAA Clc1ccc(CSc2ccccc2)cc1 332076 LRNMYRDKMXIGKZ-UHFFFAOYSA-N 234.751 4.632 0 50 BJAA CC(C)N1c2ccccc2Sc2ccccc21 400001 OWAUKFUWHPAXQH-UHFFFAOYSA-N 241.359 4.698 0 50 BJAA Cc1ccc(Nc2ccc(C)c(C)c2)cc1C 1045362 IMQQPEKHINRTCE-UHFFFAOYSA-N 225.335 4.664 0 50 BJAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc21 1712870 ICLPNZMYHDVKKI-GOSISDBHSA-N 236.358 4.674 0 50 BJAA biogenic C[C@H]1CC[C@H](C)c2c1[nH]c1c(Cl)cccc21 675076299 NHMBAFVGTWGURS-IUCAKERBSA-N 233.742 4.822 0 50 BJAA Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1 1662206 XIAHSJTUQAWUAW-UHFFFAOYSA-N 224.347 4.629 0 50 BJAA biogenic CCCCc1ccc2[nH]c3ccccc3c2c1 5310401 DCBPBFDYFVMFAR-UHFFFAOYSA-N 223.319 4.664 0 50 BJAA CCC(C)(C)[C@H]1CCC(=O)[C@H](C(C)(C)CC)C1 2170699 PGEANEXTPKAJGZ-QWHCGFSZSA-N 238.415 4.844 0 50 BJAA c1ccc(S[C@@H]2CCCc3ccccc32)cc1 5485736 XTJIGSLELOCUEQ-MRXNPFEDSA-N 240.371 4.856 0 50 BJAA Cc1cc(Cl)c2ccc(Cl)c(Cl)c2n1 2564309 YWSNYNKOWMWXRR-UHFFFAOYSA-N 246.524 4.503 0 50 BJAA in-vitro O=C1CCCCCCCCCCCCCCO1 4023520 FKUPPRZPSYCDRS-UHFFFAOYSA-N 240.387 4.615 0 50 BJAA endogenous,in-man CCC=C(c1ccccc1)c1ccccc1 71767414 FKDKAGHZAOFATR-UHFFFAOYSA-N 208.304 4.528 0 50 BJAA CC(C)(C)c1cccc(-c2ccccc2)c1 3107404 GBGBXUYACWXKPV-UHFFFAOYSA-N 210.320 4.651 0 50 BJAA CCC(C)(C)[C@H]1CCC(=O)[C@@H](C(C)(C)CC)C1 2170695 PGEANEXTPKAJGZ-STQMWFEESA-N 238.415 4.844 0 50 BJAA C/C(=C/[C@H](C)c1ccccc1)c1ccccc1 71775029 ZCQAJLRORFEKOZ-RHIYTYFCSA-N 222.331 4.894 0 50 BJAA FC(F)(F)c1ccc2ccccc2c1Cl 3308239 NSTGZBAGGSXDFZ-UHFFFAOYSA-N 230.616 4.512 0 50 BJAA CCC[C@@H](C)C(=O)Nc1ccc([C@@H](C)CC)cc1 443873 DBXMIVPXRFYXSG-QWHCGFSZSA-N 247.382 4.575 0 50 BJAA Oc1c(-c2ccccc2)cccc1-c1ccccc1 1841232 ATGFTMUSEPZNJD-UHFFFAOYSA-N 246.309 4.726 0 50 BJAA Clc1ccc(-c2ccccc2)cc1Cl 1768003 ZGHQUYZPMWMLBM-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA in-vitro CCC(CC)(CC)[C@@H](O)c1ccc(Cl)cc1 402313 ULBOVBMXMVTPSQ-ZDUSSCGKSA-N 240.774 4.590 0 50 BJAA CCCC[C@@H](CC)[C@@H](C)c1ccc(O)cc1 44127154 GSSYEGRAMDNVJA-CHWSQXEVSA-N 220.356 4.712 0 50 BJAA FC(F)c1c(Cl)ccc(Cl)c1Cl 238563751 LORYSHSKOVYRAK-UHFFFAOYSA-N 231.456 4.584 0 50 BJAA CC1(C)C2=CCCC(C)(C)[C@]23CC[C@H]1C3 2584367 CQUAYTJDLQBXCQ-NHYWBVRUSA-N 204.357 4.559 0 50 BJAA CCC(CC)(CC)[C@H](O)c1ccc(Cl)cc1 402312 ULBOVBMXMVTPSQ-CYBMUJFWSA-N 240.774 4.590 0 50 BJAA CCCCCCSc1ccc(C(C)=O)cc1 5046390 UZTPNKXWQICTGO-UHFFFAOYSA-N 236.380 4.562 0 50 BJAA Nc1cc(-c2ccccc2)ccc1-c1ccccc1 39251537 NCLGCNZJCGGRIX-UHFFFAOYSA-N 245.325 4.603 0 50 BJAA Cc1ccccc1Sc1c[nH]c2ccccc12 137095390 RYSIXQCIYMCWGU-UHFFFAOYSA-N 239.343 4.628 0 50 BJAA CCCCCCc1ccsc1Br 38339264 XQJNXCHDODCAJF-UHFFFAOYSA-N 247.201 4.633 0 50 BJAA in-vitro CCC(C)(C)[C@@H]1CCC(=O)[C@@H](C(C)(C)CC)C1 2170698 PGEANEXTPKAJGZ-OLZOCXBDSA-N 238.415 4.844 0 50 BJAA Cc1ccc(-c2ccc(C(C)C)cc2)cc1 115306357 UGZWFIGQYSUGMA-UHFFFAOYSA-N 210.320 4.785 0 50 BJAA CC(C)C1=C2CC[C@@H](C)CC[C@@]2(C)CC1 2160077 CTZBBXGFYVCEFV-DOMZBBRYSA-N 206.373 4.949 0 50 BJAA CC(C)=CC/C=C(\C)[C@H]1CC(C)(C)CO[C@H]1C 820538806 SJQNVWHNHXDMMZ-WMHHWXMBSA-N 236.399 4.740 0 50 BJAA Cc1cc(C)cc(-c2ccc3cc(O)ccc3c2)c1 140067639 NULSTLHFBMHPPS-UHFFFAOYSA-N 248.325 4.829 0 50 BJAA CCCCCCC(CCCCCC)C(=O)O 2581433 SQPZLZZLAPHSPL-UHFFFAOYSA-N 228.376 4.628 0 50 BJAA CCc1ccc2cc(-c3cc(C)ccc3C)cn2c1 4237814 MEZQBXNJSWLAAT-UHFFFAOYSA-N 249.357 4.786 0 50 BJAA C[C@H]1C[C@@H](C)Cc2c1[nH]c1c(Cl)cccc21 675076282 NGAVZFJDLQEZKI-BDAKNGLRSA-N 233.742 4.507 0 50 BJAA CC(C)=C1C2c3ccccc3C1c1ccccc12 71785915 KDDZGPNRUVFUQZ-UHFFFAOYSA-N 232.326 4.614 0 50 BJAA Clc1ccc2c(c1)Sc1ccccc1N2 484583 DPUVPRWTWNQSOS-UHFFFAOYSA-N 233.723 4.548 0 50 BJAA biogenic,in-vitro C[C@H]1C[C@@H](C)Cc2c1[nH]c1ccc(Cl)cc21 675076982 VOVORNIPGVLPTA-BDAKNGLRSA-N 233.742 4.507 0 50 BJAA CCCCC[C@H](CC)c1ccc(OC)cc1 169218281 TXWXNPSSSPQQFF-ZDUSSCGKSA-N 220.356 4.769 0 50 BJAA C1C[C@H]2CC[C@H]3CCC[C@@H]4CC[C@@H](C1)[C@H]2[C@@H]34 253588425 BYBPEZLZCGOWIS-YTQIUSBHSA-N 218.384 4.639 0 50 BJAA in-vitro CSc1ccc2c(c1)Nc1ccccc1S2 404169 OBVKBOLDEFIQDP-UHFFFAOYSA-N 245.372 4.617 0 50 BJAA in-vitro Cc1ccc(Nc2cccc3ccccc23)cc1 976489 RWYRKFWBKGQTLU-UHFFFAOYSA-N 233.314 4.892 0 50 BJAA FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1 2243597 FBKFIAIRSQOXJR-UHFFFAOYSA-N 249.446 4.666 0 50 BJAA in-vitro Cc1cccc(Oc2ccc3ccccc3n2)c1C 71773184 WUZWECGEDMACQW-UHFFFAOYSA-N 249.313 4.644 0 50 BJAA C[C@@H]1CC[C@@H](C)c2c1[nH]c1c(Cl)cccc21 675076301 NHMBAFVGTWGURS-RKDXNWHRSA-N 233.742 4.822 0 50 BJAA c1ccc(Nc2cccc3ccccc23)cc1 1513833 XQVWYOYUZDUNRW-UHFFFAOYSA-N 219.287 4.583 0 50 BJAA biogenic,in-vitro CCC[C@H]1CC[C@H](c2cccc(F)c2)CC1 242687262 UCPPGQWSQUGPEY-JOCQHMNTSA-N 220.331 4.900 0 50 BJAA C1C[C@H]2CC[C@@H]3CCC[C@@H]4CC[C@H](C1)[C@@H]2[C@H]34 253588426 BYBPEZLZCGOWIS-YZXKGSGOSA-N 218.384 4.639 0 50 BJAA in-vitro CCC(CC)c1nc2ccccc2n1CC(C)C 615639 LMLLMKNLRMHKGJ-UHFFFAOYSA-N 244.382 4.596 0 50 BJAA CCCCCC[C@H](C)P(=O)(CC)CC 3132793 PMJIZKZBERYCGP-LBPRGKRZSA-N 218.321 4.748 0 50 BJAA Cc1cc(C)c(-c2ccc3ccccc3n2)c(C)c1 2173263 XYWMCTLTWRSGFQ-UHFFFAOYSA-N 247.341 4.827 0 50 BJAA CCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1 245224212 SJXVTMAQPHVBEG-HDJSIYSDSA-N 232.367 4.856 0 50 BJAA C[C@@]12C[C@@]3(C)[C@@]4(C)[C@]1(C)[C@]1(C)[C@@]2(C)C[C@@]3(C)[C@]14C 245254831 CJENCSGDOXKNOP-RQBAOLQSSA-N 244.422 4.885 0 50 BJAA CCCCC1CCC(C(F)(F)F)CC1 71791956 KKSOCVDRBOMJHY-UHFFFAOYSA-N 208.267 4.545 0 50 BJAA CCCCCCOc1ccc(Cl)c(F)c1F 261493891 LKZQNHGGRCRREZ-UHFFFAOYSA-N 248.700 4.577 0 50 BJAA Cc1ccc(Nc2ccc(C(C)C)cc2)cc1 16697619 AKMQYRHTSCDPFE-UHFFFAOYSA-N 225.335 4.862 0 50 BJAA Cc1ccc(-c2ccc(C)c(F)c2)c(Cl)c1 669380854 QTQXAYJJUJBRAC-UHFFFAOYSA-N 234.701 4.763 0 50 BJAA Cc1ccc(C2(c3ccc(C)o3)CCCCC2)o1 85552 CRTFJJSJEFMHKW-UHFFFAOYSA-N 244.334 4.740 0 50 BJAA Cc1ccc(CCc2ccc(C)c(C)c2)cc1C 2384727 MOPBWASVAUDDTC-UHFFFAOYSA-N 238.374 4.705 0 50 BJAA CC(C)(C)c1cccc(-c2csc(C=O)c2)c1 725269505 MOMQCNGTLYVONU-UHFFFAOYSA-N 244.359 4.525 0 50 BJAA CC(C)(C)[C@@H]1CC=C(c2ccccc2)CC1 71786508 HQZGESZABVXWDB-OAHLLOKOSA-N 214.352 4.916 0 50 BJAA CC[C@H](C)c1ccc(NC(=O)CC(C)(C)C)cc1 373245 WRRJJMZPDPTMTQ-LBPRGKRZSA-N 247.382 4.575 0 50 BJAA C[C@H]1Cc2c([nH]c3c(Cl)cccc23)[C@H](C)C1 675076285 NGAVZFJDLQEZKI-RKDXNWHRSA-N 233.742 4.507 0 50 BJAA C[C@H](c1ccccc1)[C@H](C)c1ccccc1 1720957 NGCFVIRRWORSML-KBPBESRZSA-N 210.320 4.594 0 50 BJAA biogenic CC1(C)CCC(C)(C)c2cc(Cl)ccc21 1758674 XGCVHZKLKNAWIE-UHFFFAOYSA-N 222.759 4.689 0 50 BJAA CC(C)=CC/C=C(\C)[C@H]1CC(C)(C)CO[C@@H]1C 820538804 SJQNVWHNHXDMMZ-IVBVFNMWSA-N 236.399 4.740 0 50 BJAA c1ccc(-c2ccccc2Oc2ccncc2)cc1 71773179 OCWGKQGBTHAJIR-UHFFFAOYSA-N 247.297 4.541 0 50 BJAA CSc1ccc(NC2(C)CCCCC2)cc1 1501020854 JTPPNFQYTHOWIF-UHFFFAOYSA-N 235.396 4.543 0 50 BJAA CCCC/C=C\CCCCCCCC(=O)O 4529321 YWWVWXASSLXJHU-WAYWQWQTSA-N 226.360 4.548 0 50 BJAA endogenous,in-man CC(C)c1cccc(C(C)C)c1Br 71773517 QEOQKWIURDCGIJ-UHFFFAOYSA-N 241.172 4.696 0 50 BJAA in-vitro Cc1cc(C(C)(C)C)[s+]c(C(C)(C)C)c1 5378679 RMWOZGXCLNTAJW-UHFFFAOYSA-N 223.405 4.933 0 50 BJAA CC(C)Cc1cccc(-c2ccccc2)c1 3107412 QBYPSSMUKCERJK-UHFFFAOYSA-N 210.320 4.552 0 50 BJAA Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1 49952242 WIXDSJRJFDWTNY-UHFFFAOYSA-N 204.357 4.590 0 50 BJAA in-vitro Cc1ccc(C)c(CCc2cc(C)ccc2C)c1 71787073 CQEOIRXQRVZEDJ-UHFFFAOYSA-N 238.374 4.705 0 50 BJAA C=C(C)CC[C@@H]1[C@H](C)CCC2=CC(=O)CC[C@]21C 45071933 FEIYMPWBTSIDOG-KBRIMQKVSA-N 246.394 4.684 0 50 BJAA Fc1ccc(-c2ccc(-c3ccccc3)o2)cc1 405703 OSAHUAIICBMIRB-UHFFFAOYSA-N 238.261 4.753 0 50 BJAA Cc1ccc(CCCCc2ccccc2)cc1 3137309 UEUMHWRUSSHGQT-UHFFFAOYSA-N 224.347 4.560 0 50 BJAA Cc1c(Cl)c(C)c(Cl)c(Cl)c1Cl 392869 NTUBJKOTTSFEEV-UHFFFAOYSA-N 243.948 4.917 0 50 BJAA Cc1cc(Cl)c2c(Cl)cc(Cl)cc2n1 2564377 DSRVLGATYHLALY-UHFFFAOYSA-N 246.524 4.503 0 50 BJAA CC(C)(C)c1cc2oc3ccccc3c2cc1O 5284282 GINGMPCCDAYVSZ-UHFFFAOYSA-N 240.302 4.589 0 50 BJAA CC(C)=C1CC[C@@H](C)C2=C(C1)[C@H](C)CC2 2169365 GIBQERSGRNPMEH-VXGBXAGGSA-N 204.357 4.869 0 50 BJAA endogenous,in-man Cc1cc(Cl)cc(C)c1OCc1ccccc1 261493834 KEZATARXMYJDNU-UHFFFAOYSA-N 246.737 4.536 0 50 BJAA CC1(C)CCC=C(c2ccc(F)c(F)c2)C1 725246060 QMEZAZQSGSSWSS-UHFFFAOYSA-N 222.278 4.558 0 50 BJAA CCCCN(c1ccccc1)c1ccccc1 113226338 SRENRFDRXNVMKN-UHFFFAOYSA-N 225.335 4.625 0 50 BJAA CCCCCN(CCCCC)CCCCC 1599570 OOHAUGDGCWURIT-UHFFFAOYSA-N 227.436 4.859 0 50 BJAA CCCSc1ccccc1SCCC 34305112 PPIRURJVDBXEIJ-UHFFFAOYSA-N 226.410 4.691 0 50 BJAA Cc1c(-c2ccccc2)c2cccc3c2n1[C@H](C)C3 3877348 MJVKFCNIHHDPDJ-GFCCVEGCSA-N 247.341 4.734 0 50 BJAA Cc1cc(/C=C\c2ccc(Cl)cc2)cs1 5045677 WUZOVABBDMRKKQ-IHWYPQMZSA-N 234.751 4.880 0 50 BJAA c1cc(-c2cccs2)nc(-c2cccs2)c1 480869 LCLYDMCIQMLZFX-UHFFFAOYSA-N 243.356 4.539 0 50 BJAA CC[C@@](C)(CCc1ccccc1)c1ccccc1 3136893 ZCERUYYDPXWHAE-SFHVURJKSA-N 238.374 4.987 0 50 BJAA c1ccc(N(c2ccccc2)c2ccncc2)cc1 5331755 FFFLZWJKFLYZPS-UHFFFAOYSA-N 246.313 4.551 0 50 BJAA Cc1ccc(C(C)(C)C)c(C(C)(C)C)c1 71787050 NFVRFNJUNZNKTA-UHFFFAOYSA-N 204.357 4.590 0 50 BJAA CC(C)(C)c1cc(Cl)cc(C(C)(C)C)c1O 395032 WLQMYDWPKCQDPQ-UHFFFAOYSA-N 240.774 4.641 0 50 BJAA CC(C)(C)c1ccc(-c2ccccc2)cc1 2559369 CDOYZTOFTGTGBC-UHFFFAOYSA-N 210.320 4.651 0 50 BJAA in-vitro Clc1cccc(-c2cccc(Cl)c2)c1 2038952 KTXUOWUHFLBZPW-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA biogenic,in-vitro CC[C@H](Sc1ccccc1)c1ccccc1 2165445 ZNWNXCLXIXCRSQ-HNNXBMFYSA-N 228.360 4.930 0 50 BJAA Clc1ccc(SC2CCCCC2)cc1 1672039 DJYQZQAOJUWOCX-UHFFFAOYSA-N 226.772 4.765 0 50 BJAA CC1(Nc2cccc3ccccc23)CCCCC1 257373365 YKXKVGZSIGQNDH-UHFFFAOYSA-N 239.362 4.975 0 50 BJAA C1=CC(=C(c2ccccc2)c2ccccc2)C=C1 1594710 BULLHRADHZGONG-UHFFFAOYSA-N 230.310 4.615 0 50 BJAA biogenic,in-vitro CC1(C)C[C@@](C)(c2ccccc2)c2ccccc21 2026049 ICLPNZMYHDVKKI-SFHVURJKSA-N 236.358 4.674 0 50 BJAA biogenic Clc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 55441225 DNCPFBCUQVXYAA-UHFFFAOYSA-N 246.781 4.808 0 50 BJAA CC(C)=C1CC[C@H](C)C2=C(C1)[C@@H](C)CC2 2169366 GIBQERSGRNPMEH-RYUDHWBXSA-N 204.357 4.869 0 50 BJAA endogenous,in-man c1ccc(-c2cc3c4ccccc4ccn3c2)cc1 1598317 NZCCLILBLHYJBQ-UHFFFAOYSA-N 243.309 4.760 0 50 BJAA CC(C)=CCC[C@H](C)[C@@H]1C=CC(C)=CC1 8234296 KKOXKGNSUHTUBV-LSDHHAIUSA-N 204.357 4.891 0 50 BJAA endogenous,in-man CCC[C@H]1CC(C)(C)c2ccc(C)cc21 71787095 GTMAGXMSCSDQEH-LBPRGKRZSA-N 202.341 4.560 0 50 BJAA CC(C)=C1CC2(C)CCC1C(=C(C)C)C2 71786530 GBBXVKFXKFXWMR-UHFFFAOYSA-N 204.357 4.869 0 50 BJAA CC(C)(C)OC(c1ccccc1)c1ccccc1 1578789 IZEUKNVMEDOCLG-UHFFFAOYSA-N 240.346 4.591 0 50 BJAA C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C 1589785 GRTRADNNJCLYFO-SKLAPFLYSA-N 234.342 4.550 0 50 BJAA C1=C[C@@H]([C@@H]2C=Cc3ccccc32)c2ccccc21 71787042 VZAVVHRVOIITHB-QZTJIDSGSA-N 230.310 4.608 0 50 BJAA CC(C)(C)P([C@H]1C=CCC1)C(C)(C)C 238791334 IVEODDLETPDFBG-NSHDSACASA-N 212.317 4.784 0 50 BJAA CC(C)(c1ccccc1)C(C)(C)c1ccccc1 1667248 HGTUJZTUQFXBIH-UHFFFAOYSA-N 238.374 4.942 0 50 BJAA CCCCn1c2ccccc2c2ccccc21 1696582 SQFONLULGFXJAA-UHFFFAOYSA-N 223.319 4.595 0 50 BJAA Cc1ccc(-c2ccc(C)c(C)c2)cc1C 2037516 YXBIAYXZUDJVEB-UHFFFAOYSA-N 210.320 4.587 0 50 BJAA in-vitro CCC1=C(c2ccccc2)[C@H]2CC[C@@H]2C1(C)C 71785819 ITBCPVRBRSXHAB-ZFWWWQNUSA-N 226.363 4.916 0 50 BJAA Oc1cc(-c2ccccc2)cc(-c2ccccc2)c1 3159260 CSYMXGSXCONTDD-UHFFFAOYSA-N 246.309 4.726 0 50 BJAA Cc1ccc(-c2cc(Cl)ccc2F)cc1F 669381114 YKQSFASAUIVJFM-UHFFFAOYSA-N 238.664 4.594 0 50 BJAA Clc1ccc(-c2nc3ccccc3s2)cc1 163337 GEYFXQNOTPBYPC-UHFFFAOYSA-N 245.734 4.617 0 50 BJAA in-vitro Cc1cc(C2=CCCC(C)(C)C2)cs1 725245648 KUYUEBDBMLUJMC-UHFFFAOYSA-N 206.354 4.650 0 50 BJAA c1ccc(C2c3ccccc3-c3ccccc32)cc1 55027869 ZJQCOVBALALRCC-UHFFFAOYSA-N 242.321 4.847 0 50 BJAA CCC[C@H]1CC[C@H](c2ccc(OC)cc2)CC1 245189286 MDUQZBFHDPNORI-HDJSIYSDSA-N 232.367 4.769 0 50 BJAA in-vitro C[C@@]12[C@@]3(C)C[C@@]4(C)[C@]1(C)[C@@]1(C)[C@@]2(C)[C@]3(C)C[C@]41C 245254832 CJENCSGDOXKNOP-SNWGTDRASA-N 244.422 4.885 0 50 BJAA C1C[C@H]2CC[C@H]3CCC[C@H]4CC[C@@H](C1)[C@H]2[C@H]43 253588424 BYBPEZLZCGOWIS-HJXYQNPNSA-N 218.384 4.639 0 50 BJAA in-vitro Cc1ccccc1S/C=C\c1ccccc1 4797688 CCWRXCIDIGUJII-QXMHVHEDSA-N 226.344 4.758 0 50 BJAA CCCCC[C@](C)(CC)c1ccc(O)cc1 38614753 QQKQQJZGUCFUPP-HNNXBMFYSA-N 220.356 4.640 0 50 BJAA CCC1=C(c2ccccc2)[C@@H]2CC[C@H]2C1(C)C 71785820 ITBCPVRBRSXHAB-UKRRQHHQSA-N 226.363 4.916 0 50 BJAA C[C@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](C)C1 675076988 VOVORNIPGVLPTA-RKDXNWHRSA-N 233.742 4.507 0 50 BJAA CCc1ccc(CCc2ccc(CC)cc2)cc1 3137312 HHRXQMMXINWQCR-UHFFFAOYSA-N 238.374 4.597 0 50 BJAA CC(C)(C)c1cccc(-c2ccsc2C=O)c1 725269086 DLJWKQMKHBQBEK-UHFFFAOYSA-N 244.359 4.525 0 50 BJAA CC(=O)CC1CCCCCCCCCCC1 3881422 ZCZOHUITGLSWGS-UHFFFAOYSA-N 224.388 4.886 0 50 BJAA biogenic CC(C)[Si](C(C)C)(C(C)C)n1ccc(F)c1 169996904 YDAQYZLYCNWZNE-UHFFFAOYSA-N 241.426 4.651 0 50 BJAA C[C@H](c1ccccc1)[C@@H](C)c1ccccc1 68564262 NGCFVIRRWORSML-OKILXGFUSA-N 210.320 4.594 0 50 BJAA CC(C)=CC/C=C(\C)[C@@H]1CC(C)(C)CO[C@H]1C 820538803 SJQNVWHNHXDMMZ-FQSSWDBKSA-N 236.399 4.740 0 50 BJAA Fc1ccc2c(c1)-c1cccc3cccc-2c13 71782801 AJLDSCGXUVXSIX-UHFFFAOYSA-N 220.246 4.626 0 50 BJAA [N-]=[N+]=NCCCCCCCCCCN=[N+]=[N-] 4984158 VCKHICCYPRHEPJ-UHFFFAOYSA-N 224.312 4.728 0 50 BJAA CCC(CC)C(=O)Nc1ccc([C@@H](C)CC)cc1 373850 NNCSVEFRZKVQJS-LBPRGKRZSA-N 247.382 4.575 0 50 BJAA Cc1ccccc1/C=C/c1ccccc1Cl 2023378 BYUKSFLZJPPSRM-ZHACJKMWSA-N 228.722 4.819 0 50 BJAA Clc1cc(-c2ccccc2)nc2ccccc12 394724 GLVDSTVYOFXBKT-UHFFFAOYSA-N 239.705 4.555 0 50 BJAA O[C@@H]1CCCCCC2CCC(CCCC1)CC2 4795357 VZXGLQBADZJOLR-UYSNPLJNSA-N 238.415 4.678 0 50 BJAA C1=C[C@@H]([C@H]2C=Cc3ccccc32)c2ccccc21 71787041 VZAVVHRVOIITHB-HDICACEKSA-N 230.310 4.608 0 50 BJAA biogenic,in-vitro C1=C(c2cncc(C3=CCCCC3)c2)CCCC1 1875322810 JEIBZXCZYIJDNT-UHFFFAOYSA-N 239.362 4.996 0 50 BJAA Clc1ccc2c(c1)Nc1ccccc1S2 35809 KFZGLJSYQXZIGP-UHFFFAOYSA-N 233.723 4.548 0 50 BJAA in-vitro Cc1cc(C)c2[nH]c3c(C)cc(C)cc3c2c1 230485492 KBGPFZUZKTUOII-UHFFFAOYSA-N 223.319 4.555 0 50 BJAA C(=C\C=C\c1ccccc1)\C=C\c1ccccc1 137932757 BOBLSBAZCVBABY-IOSQABIASA-N 232.326 4.969 0 50 BJAA COc1ccc(Nc2cccc3ccccc23)cc1 1671871 VLGBIQYKSUTUBX-UHFFFAOYSA-N 249.313 4.592 0 50 BJAA CC[C@](C)(O)CCC[C@H](C)CCCC(C)C 2029349 NUKWKMGANFONQP-CABCVRRESA-N 228.420 4.780 0 50 BJAA CCCCC[C@@H]1CC=C(Br)CC1 63363114 LPTMUPTYNKFLAD-SNVBAGLBSA-N 231.177 4.646 0 50 BJAA in-vitro CC(C)c1ccc(Br)c(C(C)C)c1 3121842 IFFXIIMYNILLPT-UHFFFAOYSA-N 241.172 4.696 0 50 BJAA C(=C/C=C/c1ccccc1)\C=C\c1ccccc1 1580853 BOBLSBAZCVBABY-WPWUJOAOSA-N 232.326 4.969 0 50 BJAA in-vitro Cc1cc(Cl)cc2c3c([nH]c12)[C@@H](C)CCC3 675075990 HQJYPOVSHMCINS-QMMMGPOBSA-N 233.742 4.570 0 50 BJAA c1ccc(-c2cocc2-c2ccccc2)cc1 2173197 DKCHIDPQVCTXIA-UHFFFAOYSA-N 220.271 4.614 0 50 BJAA Cc1ccc(-c2ccc(C)c(Cl)c2)cc1 85483702 SJDZUSHAMYHPNB-UHFFFAOYSA-N 216.711 4.624 0 50 BJAA in-vitro CCC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@]21C 253608111 SPBNJWFOBROSRP-MDMSPXHWSA-N 240.390 4.791 0 50 BJAA c1ccc(S[C@H]2CCCc3ccccc32)cc1 5485854 XTJIGSLELOCUEQ-INIZCTEOSA-N 240.371 4.856 0 50 BJAA CC1=CC(C)(C)C=C(c2ccccc2)C=C1 71785433 UJQXFFBRNWMEID-UHFFFAOYSA-N 210.320 4.612 0 50 BJAA FC(F)(F)c1cc(Cl)cc(Cl)c1Cl 66330490 DWINLAQYHFBGKE-UHFFFAOYSA-N 249.446 4.666 0 50 BJAA CCCC/C=C\CCCCCCCC(=O)OC 4521705 RWIPSJUSVXDVPB-SREVYHEPSA-N 240.387 4.637 0 50 BJAA in-vitro CC(C)[Si](C(C)C)(C(C)C)n1cccc1 169746929 FBQURXLBJJNDBX-UHFFFAOYSA-N 223.436 4.512 0 50 BJAA Cc1c2c(c(C)c3c1[C@H]1C=C[C@H]3C1)[C@H]1C=C[C@H]2C1 103886688 MBDIOEVWFDJFKO-XUXIUFHCSA-N 234.342 4.585 0 50 BJAA O[C@H]1CCCCCC2CCC(CCCC1)CC2 4795359 VZXGLQBADZJOLR-GPANFISMSA-N 238.415 4.678 0 50 BJAA CC(C)(C)C1CCC(C(=O)c2ccccc2)CC1 1664216 ZWSYTVPXOHLVON-UHFFFAOYSA-N 244.378 4.722 0 50 BJAA CCCCC[C@@H](CC)c1ccc(OC)cc1 169218200 TXWXNPSSSPQQFF-CYBMUJFWSA-N 220.356 4.769 0 50 BJAA Cc1sccc1-c1ccc(F)c(Cl)c1 669381105 YAVXRKSBSYSUHU-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA Clc1cccc2c1Nc1ccccc1S2 1604468 TUZVTRCMDIUEBE-UHFFFAOYSA-N 233.723 4.548 0 50 BJAA in-vitro C1C[C@H]2CC[C@H]3CCC[C@@H]4CC[C@H](C1)C2=C34 253588518 GHRTVTPXHFXING-KJGYPYNMSA-N 216.368 4.703 0 50 BJAA Cc1cnccc1/C=C/c1cccc2ccccc12 1227223 UOZOSRILENAGRW-MDZDMXLPSA-N 245.325 4.714 0 50 BJAA Cc1cccc(CSCC[Si](C)(C)C)c1 725246006 PRXXXWQJACPCHL-UHFFFAOYSA-N 238.472 4.566 0 50 BJAA C1=C[C@H]([C@H]2C=Cc3ccccc32)c2ccccc21 71787043 VZAVVHRVOIITHB-ROUUACIJSA-N 230.310 4.608 0 50 BJAA Clc1cccc2c1sc1ccccc12 480811 HGRZBGFNEVHNDV-UHFFFAOYSA-N 218.708 4.708 0 50 BJAA Fc1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1 1518164 UCZBRWNBWDXXGB-UHFFFAOYSA-N 245.684 4.627 0 50 BJAA Cc1ccc(CSCC[Si](C)(C)C)cc1 725245823 MEDQODFQVSHUEI-UHFFFAOYSA-N 238.472 4.566 0 50 BJAA CC(C)(C)c1cccc(C(C)(C)C)[s+]1 4829247 ZNQAZHQJZGHFFD-UHFFFAOYSA-N 209.378 4.624 0 50 BJAA CCCCCSc1ccccc1Cl 95147698 TWQSZABRWCPDFJ-UHFFFAOYSA-N 214.761 4.622 0 50 BJAA Fc1cc(Cl)ccc1C1CCCCC1 113826271 UAWRIDBRJUWSMK-UHFFFAOYSA-N 212.695 4.527 0 50 BJAA CC(/C=C/c1ccccc1)=C\c1ccccc1 71784982 MCXUZXVIQZNGSA-SQIWNDBBSA-N 220.315 4.803 0 50 BJAA CCCCOc1ccc(C(C)(C)CC)cc1 2166590 BMZCPHQHBGKTEY-UHFFFAOYSA-N 220.356 4.553 0 50 BJAA CC[C@H]1CCCc2c1[nH]c1c(Cl)cccc21 675076588 PFXJRQXYAFCOMR-VIFPVBQESA-N 233.742 4.651 0 50 BJAA Clc1ccc2cc(-c3ccccc3)cnc2c1 399226 PYQGKYQEIABZKT-UHFFFAOYSA-N 239.705 4.555 0 50 BJAA CCCCCCc1c[nH]cc1C(=O)CCCCC 2519466 OKJTYRCVMPNHLY-UHFFFAOYSA-N 249.398 4.901 0 50 BJAA Cc1ccc(C)c(-c2cccc3cccnc23)c1 426513467 AQSBEEBTIMOUFR-UHFFFAOYSA-N 233.314 4.519 0 50 BJAA CC(C)c1cc(C(C)C)c(O)c(C(C)C)c1 5447531 HVFKKINZIWVNQG-UHFFFAOYSA-N 220.356 4.762 0 50 BJAA Cc1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1 101080956 XGSVLJPXKQCCFR-HOTGVXAUSA-N 234.342 4.675 0 50 BJAA C[C@H]1CC[C@H](C)c2c1[nH]c1ccc(Cl)cc21 675076873 SZPKVNQSEXWJBS-IUCAKERBSA-N 233.742 4.822 0 50 BJAA CSc1ccc(-c2ccc(SC)cc2)cc1 225777 IXDALKLBQBAGCF-UHFFFAOYSA-N 246.400 4.797 0 50 BJAA c1cc2ccc1CCCCCCCCCC2 71782864 ZKAYUYHOZYVQGP-UHFFFAOYSA-N 216.368 4.906 0 50 BJAA C[C@@H]1C=CC(C)(C)C=C2[C@@H](C)CC[C@H]2C1 71786201 IGOFXNITIRXFNI-AGIUHOORSA-N 204.357 4.581 0 50 BJAA Clc1ccc(Oc2ccccc2)cc1Cl 6116041 QFQLZVAAQOJUFS-UHFFFAOYSA-N 239.101 4.786 0 50 BJAA C/C=C/C=C(c1ccccc1)c1ccccc1 71785539 HWGWPEGAWRVLDA-NSCUHMNNSA-N 220.315 4.694 0 50 BJAA C=Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1 98175112 KMIUMVFPNZIVQX-UHFFFAOYSA-N 216.368 4.925 0 50 BJAA C[C@@H]1Cc2c([nH]c3c(Cl)cccc23)[C@@H](C)C1 675076284 NGAVZFJDLQEZKI-IUCAKERBSA-N 233.742 4.507 0 50 BJAA Cc1oc2cc3oc(=S)cc(C)c3cc2c1C 8765358 UFGCMUCJSZUKOA-UHFFFAOYSA-N 244.315 4.834 0 50 BJAA biogenic Cc1ccccc1CSCC[Si](C)(C)C 725244752 AUHMQWHVEVIJIK-UHFFFAOYSA-N 238.472 4.566 0 50 BJAA CC(C)C1CC(C(C)C)CC(C(C)C)C1 2140859 NPNNVCRGZWDXKY-UHFFFAOYSA-N 210.405 4.987 0 50 BJAA c1ccc(SCCSc2ccccc2)cc1 1583709 MHCVYAFXPIMYRD-UHFFFAOYSA-N 246.400 4.571 0 50 BJAA CCCC(=O)c1ccc(C2CCCCC2)cc1 16637258 ZBKKHIUKTPWMNV-UHFFFAOYSA-N 230.351 4.717 0 50 BJAA CCOC(=O)Nc1c(C(C)C)cccc1C(C)C 397352 MWPSFDSAHFOMFS-UHFFFAOYSA-N 249.354 4.502 0 50 BJAA Clc1ccccc1-c1ccccc1Cl 1689870 JAYCNKDKIKZTAF-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA CC(=O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C 2161277 FVUGZKDGWGKCFE-BZNIZROVSA-N 234.383 4.518 0 50 BJAA biogenic,in-vitro c1ccc2c(c1)ccc1sc3c(c12)CCCC3 2168115 WVSAPERRKOUZPV-UHFFFAOYSA-N 238.355 4.933 0 50 BJAA CCC1=C(c2ccccc2)[C@H]2CC[C@H]2C1(C)C 71785821 ITBCPVRBRSXHAB-DZGCQCFKSA-N 226.363 4.916 0 50 BJAA CC(C)=CCC[C@@H](C)c1ccc(C)c(O)c1 2507487 FKWGCEDRLNNZOZ-GFCCVEGCSA-N 218.340 4.551 0 50 BJAA endogenous,in-man Cc1c(Cl)c(Cl)c(C)c(Cl)c1Cl 394622 CTSQZGJZQUVGBQ-UHFFFAOYSA-N 243.948 4.917 0 50 BJAA biogenic,in-vitro Cc1ccc(C)c(-c2cc(C)ccc2C)c1 2517104 ZHTROMYSDSTCCE-UHFFFAOYSA-N 210.320 4.587 0 50 BJAA FC(F)(F)c1ccccc1C1=CCCCC1 71766914 MAUXDOLCXFNKJH-UHFFFAOYSA-N 226.241 4.663 0 50 BJAA CC(C)c1ccc([C@H]2Cc3ccccc3N2)cc1 3715037 SFLBOXONXGVQMS-QGZVFWFLSA-N 237.346 4.519 0 50 BJAA C=Cc1ccc(-c2nc(C(C)C)cs2)cc1 725241253 HFYDPENJYVPJFW-UHFFFAOYSA-N 229.348 4.577 0 50 BJAA C[C@@H]1CC[C@@H](C)c2c1[nH]c1ccc(Cl)cc21 675076874 SZPKVNQSEXWJBS-RKDXNWHRSA-N 233.742 4.822 0 50 BJAA Cc1cc2c(C)c(C)c(C)c(C)c2c(C)c1C 3122090 YERYJCYQFSPGAE-UHFFFAOYSA-N 226.363 4.999 0 50 BJAA Clc1ccc(-c2ccc(Cl)cc2)cc1 161941 YTBRNEUEFCNVHC-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA biogenic,in-vitro Cc1cc(C)cc(-c2cc(C)cc(C)c2)c1 2169200 CMZYGFLOKOQMKF-UHFFFAOYSA-N 210.320 4.587 0 50 BJAA in-vitro C=Cn1c2ccccc2c2cc(Cl)ccc21 2874886 MOMUQFPOZNRJCZ-UHFFFAOYSA-N 227.694 4.548 0 50 BJAA CC(C)(C)c1cc(C(C)(C)C)nc(C(C)(C)C)c1 1716332 IDOFMGSESVXXQI-UHFFFAOYSA-N 247.426 4.974 0 50 BJAA Cc1ccc(C)c2c1SCc1ccccc1-2 71783314 PYJQQXJYHPDPLS-UHFFFAOYSA-N 226.344 4.576 0 50 BJAA CCCCCCc1ccc(Br)s1 39020832 LSIYDKGTGHFTFW-UHFFFAOYSA-N 247.201 4.633 0 50 BJAA in-vitro CC[C@@H]1CC[C@@H](CC)P1C1CCCC1 60290938 IYMZIOPOOBFXBE-VXGBXAGGSA-N 212.317 4.762 0 50 BJAA CC[C@](C)(O)CCC[C@@H](C)CCCC(C)C 2029345 NUKWKMGANFONQP-GJZGRUSLSA-N 228.420 4.780 0 50 BJAA CCC=C(c1ccc(F)cc1)c1ccc(F)cc1 71790208 BGQMQAHRCSHTAQ-UHFFFAOYSA-N 244.284 4.807 0 50 BJAA in-vitro CC(C)(C)c1ccc(O)c(C2CCCCC2)c1 1591898 PDFWQXMLRLJXAQ-UHFFFAOYSA-N 232.367 4.737 0 50 BJAA Clc1ccc(CSC2CCCC2)cc1 261494232 SINHXMZHGHNMMO-UHFFFAOYSA-N 226.772 4.516 0 50 BJAA CC(=O)c1ccc(-c2ccc(C)c(Cl)c2)cc1 74937793 KOTIKMNZRJZSLJ-UHFFFAOYSA-N 244.721 4.518 0 50 BJAA in-vitro CC(=O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C 3882938 FVUGZKDGWGKCFE-MEDUHNTESA-N 234.383 4.518 0 50 BJAA biogenic,in-vitro Nc1ccc(-c2ccccc2-c2ccccc2)cc1 1603319 VCYJGRWERKUBFX-UHFFFAOYSA-N 245.325 4.603 0 50 BJAA Cc1sccc1-c1cc(Cl)ccc1F 669379231 AKXZXDDIBYTHED-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA CC[C@@](C)(O)CCC[C@H](C)CCCC(C)C 2029352 NUKWKMGANFONQP-HUUCEWRRSA-N 228.420 4.780 0 50 BJAA CCCCOc1ccc2cc(Cl)ccc2c1 261493428 AVBXFFKPNHPYNO-UHFFFAOYSA-N 234.726 4.672 0 50 BJAA c1ccc(Cc2ccc(-c3ccccc3)cc2)cc1 1689801 AGPLQTQFIZBOLI-UHFFFAOYSA-N 244.337 4.944 0 50 BJAA in-vitro CC1(C)C=C[C@@]23CCC[C@@](C)(CC[C@H]12)C3 57988147 MKZIRHIVARSBHI-VHDGCEQUSA-N 204.357 4.559 0 50 BJAA CCC1=C(c2ccccc2)[C@@H]2CC[C@@H]2C1(C)C 71785818 ITBCPVRBRSXHAB-HIFRSBDPSA-N 226.363 4.916 0 50 BJAA CCc1ccc(-c2ccc(Cl)cc2)cc1 114369912 BOWKEZIHDUGWRW-UHFFFAOYSA-N 216.711 4.569 0 50 BJAA CC[C@H]1CC[C@H](CC)P1C1CCCC1 60290942 IYMZIOPOOBFXBE-RYUDHWBXSA-N 212.317 4.762 0 50 BJAA Cc1ccc(Nc2ccc3ccccc3c2)cc1 1848274 IBJHDUPUTZQCLL-UHFFFAOYSA-N 233.314 4.892 0 50 BJAA in-vitro C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)CC[C@]21C 34564919 FEIYMPWBTSIDOG-IAOVAPTHSA-N 246.394 4.684 0 50 BJAA Clc1ccc(SCc2ccccc2)cc1 398359 VXEBCSZSCVZNTD-UHFFFAOYSA-N 234.751 4.632 0 50 BJAA C1=Cc2[nH]c3ccc(-c4ccccc4)cc3c2CC1 601012662 XKSZRSOPNHNIEG-UHFFFAOYSA-N 245.325 4.794 0 50 BJAA CC(C)(C)P(C(C)(C)C)C(C)(C)C 2560563 BWHDROKFUHTORW-UHFFFAOYSA-N 202.322 4.864 0 50 BJAA in-vitro C[Si](C)(C)C1c2ccccc2-c2ccccc21 169746710 YFPRGLHBYSNHMW-UHFFFAOYSA-N 238.406 4.676 0 50 BJAA Cc1ccc(-c2ccc(C)c(Cl)c2)cc1F 669381143 ZMCNXNIPMGEOJH-UHFFFAOYSA-N 234.701 4.763 0 50 BJAA CC(=O)c1ccc(-c2ccc(C)cc2Cl)cc1 74937796 DFSBZDAUPAZFCK-UHFFFAOYSA-N 244.721 4.518 0 50 BJAA in-vitro Nc1ccc(-c2ccc(-c3ccccc3)cc2)cc1 1603007 ATGIXVUZFPZOHP-UHFFFAOYSA-N 245.325 4.603 0 50 BJAA in-vitro CCCCCC[C@@H](C)OC(=O)Nc1ccccc1 2171134 ODJMQDBZQZRZGI-CYBMUJFWSA-N 249.354 4.594 0 50 BJAA c1ccc2c(-n3ccc4ccccc43)cccc2c1 1234773 VACUGEBNZAYOPI-UHFFFAOYSA-N 243.309 4.784 0 50 BJAA Cc1cccc(-c2cccc(C)c2C)c1C 1600031 NGDMCVXWKKYGRQ-UHFFFAOYSA-N 210.320 4.587 0 50 BJAA Clc1ccc(Nc2ccc(Cl)cc2)cc1 1665666 PTHWAPQEXRZRJW-UHFFFAOYSA-N 238.117 4.737 0 50 BJAA CC(C)[Si](C(C)C)(C(C)C)C(F)(F)F 196818273 LRDFQYDEQSHCFN-UHFFFAOYSA-N 226.358 4.767 0 50 BJAA Cc1c(-c2ccccc2)c2cccc3c2n1[C@@H](C)C3 3877349 MJVKFCNIHHDPDJ-LBPRGKRZSA-N 247.341 4.734 0 50 BJAA CC[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 675077187 ZZTRZURGKYYLIP-SECBINFHSA-N 233.742 4.651 0 50 BJAA c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1 34071153 IAWRFMPNMXEJCK-UHFFFAOYSA-N 243.309 4.988 0 50 BJAA in-vitro Clc1cc(-c2csc(Cl)c2)cs1 480680 IDMNNVXJHIIHOP-UHFFFAOYSA-N 235.160 4.783 0 50 BJAA CC(C)c1cc(C(C)(C)C)cc(C(C)C)c1N 2564877 PXBQVCDVWOKOMP-UHFFFAOYSA-N 233.399 4.813 0 50 BJAA Cc1cccc(CC23CC4CC(CC(C4)C2)C3)c1 71782883 HWOXKKSRRMDTFZ-UHFFFAOYSA-N 240.390 4.754 0 50 BJAA C=C(/C=C\c1ccccc1)/C=C/c1ccccc1 90188708 GKTRPKKUJPPWID-PMJBJKLVSA-N 232.326 4.969 0 50 BJAA CC(C)COc1ccc2cc(Cl)ccc2c1 261494375 WANOYUDMBLMXHZ-UHFFFAOYSA-N 234.726 4.528 0 50 BJAA CC1=CC[C@]2(C)CCCC(C)(C)[C@@]23C[C@@H]13 8234295 WXQGPFZDVCRBME-QEJZJMRPSA-N 204.357 4.559 0 50 BJAA biogenic,in-vitro CCCCC[C@H]1CC=C(Br)CC1 63363113 LPTMUPTYNKFLAD-JTQLQIEISA-N 231.177 4.646 0 50 BJAA in-vitro CC(C)c1cc(C(C)C)c(N)c(C(C)C)c1 2474395 FQFPALKHIHTSNY-UHFFFAOYSA-N 219.372 4.639 0 50 BJAA CC[C@](C)(CCc1ccccc1)c1ccccc1 3136894 ZCERUYYDPXWHAE-GOSISDBHSA-N 238.374 4.987 0 50 BJAA CC(C)(C)C1CCC([Si](C)(C)C)CC1 169832191 BPASXJMQTJHTQJ-UHFFFAOYSA-N 212.453 4.931 0 50 BJAA Cc1cc(-c2cc(Cl)ccc2F)cs1 669380637 OJCLNJRMRLSSES-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA CC[C@](C)(c1ccccc1)c1c[nH]c2ccccc12 1225154 CTUDLUDHXJOHFM-GOSISDBHSA-N 249.357 4.884 0 50 BJAA CCCCCCc1csc(Br)c1 34562151 IKXKKFNSZQNRFR-UHFFFAOYSA-N 247.201 4.633 0 50 BJAA CCCCCCSCCCCCC 1699899 LHNRHYOMDUJLLM-UHFFFAOYSA-N 202.407 4.880 0 50 BJAA CC(C)[C@H]1CC[C@H](C(C)C)P1[C]1[CH][CH][CH][CH]1 103616254 DXTLFFRONSWIHM-HUUCEWRRSA-N 235.331 4.674 0 50 BJAA Cc1ccc(C)c(-c2ccc3ccccc3n2)c1 970370 XLKRTIKIQUGWGJ-UHFFFAOYSA-N 233.314 4.519 0 50 BJAA Clc1cc(Cl)cc(-c2ccccc2)c1 2009473 QHZSDTDMQZPUKC-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA biogenic,in-vitro Cc1ccc2cc(C)c(Nc3ccccc3)nc2c1 231820 ILJASFIZDZQFHU-UHFFFAOYSA-N 248.329 4.595 0 50 BJAA Cc1ccc(CCCCc2ccc(C)cc2)cc1 3137278 MJDQOIBKZKKGAF-UHFFFAOYSA-N 238.374 4.869 0 50 BJAA C1C[C@H]2CC[C@@H]3CCC[C@@H]4CC[C@H](C1)C2=C34 71785246 GHRTVTPXHFXING-XDQVBPFNSA-N 216.368 4.703 0 50 BJAA CC1=CCC2=C(C1)CC1=C(CC(C)=CC1)C2 71786641 UZXULPRFQFAZLL-UHFFFAOYSA-N 212.336 4.854 0 50 BJAA CC(C)SC(=O)Nc1cccc2ccccc12 396525 BYJMQPHZUKEKKK-UHFFFAOYSA-N 245.347 4.513 0 50 BJAA CCCCCC[C@@H](C)P(=O)(CC)CC 3132792 PMJIZKZBERYCGP-GFCCVEGCSA-N 218.321 4.748 0 50 BJAA CC(C)=CCC/C(C)=C/C[C@@H]1C=CC(=O)CC1 43762295 STSXLBZOYYQWHI-KEQVLUGWSA-N 232.367 4.605 0 50 BJAA C[Si](C)(C)[C@H]1C=C(c2ccccc2)CCC1 169827436 OSIIVCCLDMJVPG-OAHLLOKOSA-N 230.427 4.962 0 50 BJAA CCCC[C@@H](CC)[C@H](C)c1ccc(O)cc1 44127160 GSSYEGRAMDNVJA-QWHCGFSZSA-N 220.356 4.712 0 50 BJAA Cc1cc(-c2cccc(Cl)c2F)cs1 669380907 RUXHPHMHZCKVEA-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA c1ccc(-c2ccc3ccccc3c2)cc1 1599913 TURIHPLQSRVWHU-UHFFFAOYSA-N 204.272 4.507 0 50 BJAA biogenic,in-vitro CC(C)(C)c1ccc(Oc2ccccc2)cc1 1640790 REZBJCUQELMZBL-UHFFFAOYSA-N 226.319 4.776 0 50 BJAA CC(C)C1=C2CC[C@@H](C)CC[C@]2(C)CC1 2160073 CTZBBXGFYVCEFV-IUODEOHRSA-N 206.373 4.949 0 50 BJAA CCCC[C@](C)(CCC)c1ccc(O)cc1 44127168 RTLDGOFIOZOJIE-HNNXBMFYSA-N 220.356 4.640 0 50 BJAA Cc1cccc(NC(C)(C)CC(C)(C)C)c1 257373336 WVIWUTRLDSRXBX-UHFFFAOYSA-N 219.372 4.622 0 50 BJAA Cc1ccc(Nc2cc(C)c3ccccc3n2)cc1 191182 HQNGOCGBIGVSGF-UHFFFAOYSA-N 248.329 4.595 0 50 BJAA CC[C@](C)(OCc1ccccc1)c1ccccc1 4576723 PQUJMCFWKNRNCT-KRWDZBQOSA-N 240.346 4.529 0 50 BJAA CC[C@@](C)(O)CCC[C@@H](C)CCCC(C)C 2029347 NUKWKMGANFONQP-LSDHHAIUSA-N 228.420 4.780 0 50 BJAA c1ccc2cc(-c3cc4ccccn4c3)ccc2c1 1199511 JAUGSCVEFZGDER-UHFFFAOYSA-N 243.309 4.760 0 50 BJAA aggregator CC(C)CNc1ccc(Oc2ccccc2)cc1 6858909 BMDDBVYJPUREBK-UHFFFAOYSA-N 241.334 4.547 0 50 BJAA CCc1ccc2cc(-c3ccc(C)c(C)c3)cn2c1 4237816 IQXSPRVDBPWCAU-UHFFFAOYSA-N 249.357 4.786 0 50 BJAA S=c1cc(-c2ccccc2)c2ccccc2[nH]1 5332049 MXXDDLIMKVSDCA-UHFFFAOYSA-N 237.327 4.564 0 50 BJAA C[Si](C)(C)C1=CCCC[C@H]1c1ccccc1 169827605 BFQVTIPJHQJRBE-AWEZNQCLSA-N 230.427 4.758 0 50 BJAA CC(C)[C@@H]1CC[C@@H](C(C)C)P1[C]1[CH][CH][CH][CH]1 103619557 DXTLFFRONSWIHM-GJZGRUSLSA-N 235.331 4.674 0 50 BJAA CCCC[C@@H](CC)COCC(CC)CC 220366073 FZCGEAUBBWDBCB-CQSZACIVSA-N 214.393 4.656 0 50 BJAA Clc1sccc1-c1ccsc1Cl 334444 JLPJBHOYHQWKKI-UHFFFAOYSA-N 235.160 4.783 0 50 BJAA Cc1cccc(S/C=C\c2ccccc2)c1 4797691 RDLZMFSZNUOGEH-KHPPLWFESA-N 226.344 4.758 0 50 BJAA CC(C)C1=C2CC[C@H](C)CC[C@@]2(C)CC1 2160074 CTZBBXGFYVCEFV-WFASDCNBSA-N 206.373 4.949 0 50 BJAA CCCCC[C@@](C)(CC)c1ccc(O)cc1 38614751 QQKQQJZGUCFUPP-OAHLLOKOSA-N 220.356 4.640 0 50 BJAA CCCC[C@@](C)(CCC)c1ccc(O)cc1 44127165 RTLDGOFIOZOJIE-OAHLLOKOSA-N 220.356 4.640 0 50 BJAA Cc1ccc(Nc2ccc(C)cc2C)c(C)c1 66348648 MAINCNYZMOMWRA-UHFFFAOYSA-N 225.335 4.664 0 50 BJAA in-vitro FC(F)(F)c1cc(Cl)c(Cl)cc1Cl 67794495 ICZSSJWAFPMQBC-UHFFFAOYSA-N 249.446 4.666 0 50 BJAA CC[C@@H](C)c1ccc(NC(=O)CC(C)(C)C)cc1 373242 WRRJJMZPDPTMTQ-GFCCVEGCSA-N 247.382 4.575 0 50 BJAA CCCCC(CCCC)c1ccncc1 13232592 ATCGHKBXRIOBDX-UHFFFAOYSA-N 205.345 4.546 0 50 BJAA CCCCCCc1ccc(Br)cc1 2169753 MXHOLIARBWJKCR-UHFFFAOYSA-N 241.172 4.572 0 50 BJAA in-vitro CC(C)C1=C2CC[C@H](C)CC[C@]2(C)CC1 2160070 CTZBBXGFYVCEFV-SWLSCSKDSA-N 206.373 4.949 0 50 BJAA Cc1cc(-c2ccccc2)ncc1-c1ccccc1 34410424 YHQCNNMCDMYPIA-UHFFFAOYSA-N 245.325 4.724 0 50 BJAA in-vitro CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1653028 BVUXDWXKPROUDO-UHFFFAOYSA-N 234.383 4.550 0 50 BJAA endogenous,in-man Clc1cccc(-c2ccccc2)c1Cl 2018354 XOMKZKJEJBZBJJ-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA in-vitro Cc1cc(Cl)c2cc(Cl)c(Cl)cc2n1 32099371 GIUJOEVTMZWXCU-UHFFFAOYSA-N 246.524 4.503 0 50 BJAA CC(C)(C)P([C@@H]1C=CCC1)C(C)(C)C 238791333 IVEODDLETPDFBG-LLVKDONJSA-N 212.317 4.784 0 50 BJAA Fc1ccc(-c2cc3cc(Cl)ccc3[nH]2)cc1 1518042 RIAOTZHRPDQHCP-UHFFFAOYSA-N 245.684 4.627 0 50 BJAA c1ccc2[nH]c(-c3ccc4c(c3)CCCC4)cc2c1 12404938 YYVRGOPIRFGDCW-UHFFFAOYSA-N 247.341 4.714 0 50 BJAA in-vitro CCCC/C=C/CCCCCCCC(=O)OC 2504637 RWIPSJUSVXDVPB-VOTSOKGWSA-N 240.387 4.637 0 50 BJAA C/C(=C/[C@@H](C)c1ccccc1)c1ccccc1 71775030 ZCQAJLRORFEKOZ-JNINTMOKSA-N 222.331 4.894 0 50 BJAA CCCCC(CCCC)c1cccnc1 1675482 FUUANNGOPVMRDI-UHFFFAOYSA-N 205.345 4.546 0 50 BJAA c1ccc(SCSc2ccccc2)cc1 162210 ZHUPZVIALZHGGP-UHFFFAOYSA-N 232.373 4.529 0 50 BJAA in-vitro CCCC/C=C\CCCCCCCCC(=O)O 5260769 APXSAEQXOXTDAM-WAYWQWQTSA-N 240.387 4.938 0 50 BJAA in-vitro Cc1cc(O)ccc1-c1ccc2ccccc2c1C 394981798 GIHHVYKCIVYUOZ-UHFFFAOYSA-N 248.325 4.829 0 50 BJAA Clc1ccc2oc3ccc(Cl)cc3c2c1 4428485 IVVRJIDVYSPKFZ-UHFFFAOYSA-N 237.085 4.893 0 50 BJAA CCCCCCOC(C)OCCCCCC 1680757 VSFOOCQEJQKBSO-UHFFFAOYSA-N 230.392 4.526 0 50 BJAA endogenous,in-man c1ccc2c(C3CCCCC3)cccc2c1 1718758 RAYZALBEMJMGEA-UHFFFAOYSA-N 210.320 4.888 0 50 BJAA in-vitro Fc1ccccc1-c1cc2ccccc2s1 35269381 HTGSVDUQRNAKFB-UHFFFAOYSA-N 228.291 4.707 0 50 BJAA in-vitro Cc1ccc(-c2cccc(Cl)c2F)cc1F 669380988 VDBFZAFLSIOVSK-UHFFFAOYSA-N 238.664 4.594 0 50 BJAA Cc1sccc1-c1cccc(Cl)c1F 669381150 ZRIKLDBDCBDKIU-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA c1ccc(-c2cc3ccc4ccccc4c3[nH]2)cc1 1513512 ALIHHRJMNTXXJT-UHFFFAOYSA-N 243.309 4.988 0 50 BJAA CCCCCC[C@H](C)OC(=O)Nc1ccccc1 2171135 ODJMQDBZQZRZGI-ZDUSSCGKSA-N 249.354 4.594 0 50 BJAA CCCCCC[C@](CC)(CCCC)C(=O)O 71084518 NTYGYRIDBOPKPI-AWEZNQCLSA-N 228.376 4.628 0 50 BJAA S=c1cc(-c2ccccc2)oc2ccccc12 173752 BWAGQNPYTNMEJP-UHFFFAOYSA-N 238.311 4.829 0 50 BJAA COc1cccc(/C=C/c2cccc(Cl)c2)c1 2386037 DXHFJXLLHMOLGG-CMDGGOBGSA-N 244.721 4.519 0 50 BJAA c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)cc1 53312883 IMLDYQBWZHPGJA-UHFFFAOYSA-N 243.309 4.988 0 50 BJAA CC[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 675077188 ZZTRZURGKYYLIP-VIFPVBQESA-N 233.742 4.651 0 50 BJAA CCCC(C)(C)Nc1cccc2ccccc12 257355119 MQJQXHZNLNXEBT-UHFFFAOYSA-N 227.351 4.830 0 50 BJAA C1C[C@H]2CC[C@H]3CCC[C@@H]4CC[C@@H](C1)C2=C34 216325076 GHRTVTPXHFXING-SYQHCUMBSA-N 216.368 4.703 0 50 BJAA CCCCC(CCCC)c1ccccn1 1640042 YGCMUHWPXXEZCR-UHFFFAOYSA-N 205.345 4.546 0 50 BJAA in-vitro Clc1cccc2c1[nH]c1c(Cl)cccc12 3110181 XBOVMBTWMSLVDJ-UHFFFAOYSA-N 236.101 4.628 0 50 BJAA CCC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]21c1ccccc1 216421115 SPBNJWFOBROSRP-WKULXVSPSA-N 240.390 4.791 0 50 BJAA CCC[C@@H]1CC(C)(C)c2ccc(C)cc21 71787094 GTMAGXMSCSDQEH-GFCCVEGCSA-N 202.341 4.560 0 50 BJAA CCCCCCc1ccsc1Cl 85483142 BSWSVVYUCAKNDK-UHFFFAOYSA-N 202.750 4.524 0 50 BJAA in-vitro CC[C@@](C)(OCc1ccccc1)c1ccccc1 4576725 PQUJMCFWKNRNCT-QGZVFWFLSA-N 240.346 4.529 0 50 BJAA CC(=O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C 2161278 FVUGZKDGWGKCFE-BDJLRTHQSA-N 234.383 4.518 0 50 BJAA biogenic,in-vitro C=C(C)CC[C@@H]1[C@H](C)CCC2=CC(=O)CC[C@@]21C 45071929 FEIYMPWBTSIDOG-XYPHTWIQSA-N 246.394 4.684 0 50 BJAA Cc1cccc(C)c1Cc1c(C)cccc1C 59145089 QQZFTESRSLPFED-UHFFFAOYSA-N 224.347 4.511 0 50 BJAA Cc1cc(Cl)cc2c3c([nH]c12)[C@H](C)CCC3 675075988 HQJYPOVSHMCINS-MRVPVSSYSA-N 233.742 4.570 0 50 BJAA Fc1ccc(C=C2C=C3C(=C2)[C@H]2CC[C@H]3C2)cc1 101080949 HYLNESSWWJJJNR-KBPBESRZSA-N 238.305 4.505 0 50 BJAA Nc1c(C2CCCC2)cccc1C1CCCC1 38879964 IEIPZQFILTYQLK-UHFFFAOYSA-N 229.367 4.584 0 50 BJAA Clc1ccc(Oc2ccc(Cl)cc2)cc1 1670365 URUJZHZLCCIILC-UHFFFAOYSA-N 239.101 4.786 0 50 BJAA c1ccc2cc(-c3cc4ccccc4[nH]3)ccc2c1 1041801 CACDYUNTCMPDMI-UHFFFAOYSA-N 243.309 4.988 0 50 BJAA C1C[C@H]2CC[C@H]3CCC[C@H]4CC[C@@H](C1)C2=C43 253588519 GHRTVTPXHFXING-LVEBTZEWSA-N 216.368 4.703 0 50 BJAA C[C@@H](c1ccccc1)[C@@H](C)c1ccccc1 1720954 NGCFVIRRWORSML-ZIAGYGMSSA-N 210.320 4.594 0 50 BJAA biogenic c1ccc(C(c2ccccc2)c2ccccc2)cc1 6827723 AAAQKTZKLRYKHR-UHFFFAOYSA-N 244.337 4.867 0 50 BJAA in-vitro Cc1cc(-c2ccc(Cl)cc2F)cs1 669379813 HFFSOTQDSXGPNV-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA CC(C)(C)[C@H]1CC=C(c2ccccc2)CC1 71786507 HQZGESZABVXWDB-HNNXBMFYSA-N 214.352 4.916 0 50 BJAA CC(C)C(=O)c1ccc(C2CCCCC2)cc1 6023110 NTYVIEOSHAUDLV-UHFFFAOYSA-N 230.351 4.573 0 50 BJAA in-vitro Clc1ccc(Nc2ccccc2)cc1Cl 33640356 AWSLRBVHZDHBCA-UHFFFAOYSA-N 238.117 4.737 0 50 BJAA CCCCCC(=CC(=O)OCC)CCCCC 196378897 NXIULLJUIJMSOC-UHFFFAOYSA-N 240.387 4.637 0 50 BJAA CC1=C(C)C(C)([Si](C)(C)C)C(C)=C1C 169876578 WNTWQEUDFDAMBF-UHFFFAOYSA-N 208.421 4.771 0 50 BJAA CC(C)=C(c1ccccc1)c1ccccc1 1641709 JHLNLKYQTWQERE-UHFFFAOYSA-N 208.304 4.528 0 50 BJAA Cc1ccc2c(c1)CSCc1cc(C)ccc1-2 45069345 RPPMODUMPJLRBJ-UHFFFAOYSA-N 240.371 4.717 0 50 BJAA Clc1ccc(Cc2ccc(Cl)cc2)cc1 896321 LQGSWLJZAKVBJH-UHFFFAOYSA-N 237.129 4.584 0 50 BJAA in-vitro CCC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@]21c1ccccc1 253608108 SPBNJWFOBROSRP-DZVNLGKHSA-N 240.390 4.791 0 50 BJAA CCC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@@]21c1ccccc1 253608110 SPBNJWFOBROSRP-HSFUPAIVSA-N 240.390 4.791 0 50 BJAA Cc1ccc(-c2cc3ccccc3s2)cc1O 65340451 ALUYVYWFXSXLJJ-UHFFFAOYSA-N 240.327 4.582 0 50 BJAA Cc1ccccc1NCc1ccccc1C(C)C 864018154 NFJQAWWAHSIESH-UHFFFAOYSA-N 239.362 4.731 0 50 BJAA c1ccc(-c2ccc(-c3ccccc3)o2)cc1 1036940 VUPDHIIPAKIKAB-UHFFFAOYSA-N 220.271 4.614 0 50 BJAA biogenic,in-vitro CCC1=Nc2ccc3ccccc3c2C1(C)C 200975510 XVJKXUCAQIPBRJ-UHFFFAOYSA-N 223.319 4.614 0 50 BJAA CCC[C@@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 443875 DBXMIVPXRFYXSG-CHWSQXEVSA-N 247.382 4.575 0 50 BJAA c1ccc(-n2c3c(c4ccccc42)CCCC3)cc1 980109 KYZKNAAFUPYIGM-UHFFFAOYSA-N 247.341 4.509 0 50 BJAA CCC(C)(C)[C@@H]1C[C@H](C(C)(C)CC)CCC1=O 2170701 PGEANEXTPKAJGZ-CHWSQXEVSA-N 238.415 4.844 0 50 BJAA O=C(Sc1ccccc1)Sc1ccccc1 32135102 AGJBSXZYDVLIEH-UHFFFAOYSA-N 246.356 4.691 0 50 BJAA CCC(CC)C(=O)Nc1ccc([C@H](C)CC)cc1 373849 NNCSVEFRZKVQJS-GFCCVEGCSA-N 247.382 4.575 0 50 BJAA CC(C)(C)c1csc(=S)n1-c1ccccc1 4773271 MTLOZHNGZHZZRJ-UHFFFAOYSA-N 249.404 4.566 0 50 BJAA CC1=CCCC/C1=C/C1([Si](C)(C)C)CC1 169828826 RZOYCANOEYJNFO-QBFSEMIESA-N 220.432 4.915 0 50 BJAA C[Si](C)(C)C1=CCCCC12CCCC2 169827514 BGVNMSYWOPTPCE-UHFFFAOYSA-N 208.421 4.535 0 50 BJAA CC(=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C 3080721 QZADYGNSQCABPT-UHFFFAOYSA-N 244.378 4.547 0 50 BJAA CC1=C(c2cc(C)co2)C(C)(C)CCC1 2164319 MJHXNNUEBCRELF-UHFFFAOYSA-N 204.313 4.572 0 50 BJAA Cc1ccc(NCc2ccc(Cl)cc2)cc1C 397658 CXNJLEGWOULLLQ-UHFFFAOYSA-N 245.753 4.569 0 50 BJAA Clc1ccc2c(c1)Cc1cc(Cl)ccc1-2 135749 SDPURBHAHVFTGX-UHFFFAOYSA-N 235.113 4.565 0 50 BJAA in-vitro CC1=Nc2cc(C)ccc2NC(c2ccccc2)=C1 248259 PBOOHIAPDBMIQS-UHFFFAOYSA-N 248.329 4.554 0 50 BJAA C(/C=C/c1cccs1)=C\c1cccs1 2512226 SEIGKYBFMXSLAH-IJIVKGSJSA-N 218.346 4.536 0 50 BJAA CCCCOc1ccc(-c2ccccc2)cc1 1695161 NCJZHZJABHDELF-UHFFFAOYSA-N 226.319 4.533 0 50 BJAA biogenic CCCC1CCC(c2cccc(F)c2)CC1 59100611 UCPPGQWSQUGPEY-UHFFFAOYSA-N 220.331 4.900 0 50 BJAA C/C(=C\C=C\c1ccccc1)c1ccccc1 67734392 KIHWPIBJULXNGT-NVXXTVOZSA-N 220.315 4.803 0 50 BJAA C[C@H]1CC[C@@H](C)c2c1[nH]c1c(Cl)cccc21 675076294 NHMBAFVGTWGURS-BDAKNGLRSA-N 233.742 4.822 0 50 BJAA CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1 8220462 FUCYIEXQVQJBKY-ZFWWWQNUSA-N 204.357 4.725 0 50 BJAA endogenous,in-man C=CC1=CC(C)(C)[C@H]2OC[C@@H](CCCC(=C)C)[C@@H]12 36457224 UKCFHBGYAYWNHT-OAGGEKHMSA-N 246.394 4.516 0 50 BJAA CCCC[C@H](CC)[C@H](C)c1ccc(O)cc1 44127162 GSSYEGRAMDNVJA-STQMWFEESA-N 220.356 4.712 0 50 BJAA C1=C(c2ccccc2)C[C@H]2CCCC[C@H]2C1 71773947 ABTFLRSEJWAARF-LSDHHAIUSA-N 212.336 4.670 0 50 BJAA C=C(c1ccccc1)c1ccccc1C(F)(F)F 91692930 QTJPEJASXYPZBE-UHFFFAOYSA-N 248.247 4.767 0 50 BJAA ClC(Cl)=C(c1ccccc1)c1ccccc1 1599003 GVLRAPLHURDGPL-UHFFFAOYSA-N 249.140 4.881 0 50 BJAA CC[C@@](C)(c1ccccc1)c1c[nH]c2ccccc12 1225153 CTUDLUDHXJOHFM-SFHVURJKSA-N 249.357 4.884 0 50 BJAA CC(C)(C)[C@H]1CC=C([Si](C)(C)C)CC1 169827477 PEFRXMTTWMPGIG-NSHDSACASA-N 210.437 4.636 0 50 BJAA CCCCP(=O)(CCCC)CCCC 1674853 MNZAKDODWSQONA-UHFFFAOYSA-N 218.321 4.750 0 50 BJAA biogenic,in-vitro CCCCc1ccc(-c2ccccc2)cc1 2144866 JZDZRFNMDCBTNS-UHFFFAOYSA-N 210.320 4.696 0 50 BJAA in-vitro CCCCCCc1cccc(-c2ccccc2)n1 44075600 CIPJZUAHRIZGJN-UHFFFAOYSA-N 239.362 4.871 0 50 BJAA in-vitro CC(=O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C 2161276 FVUGZKDGWGKCFE-ZBEGNZNMSA-N 234.383 4.518 0 50 BJAA biogenic,in-vitro CC(C)=CCC(C)(C)CNc1cccc(C)c1 820538567 FOZVEONFOVMTGH-UHFFFAOYSA-N 231.383 4.789 0 50 BJAA CC1=C(C)C2(C)C1(C)C1(C)C(C)=C(C)C21C 1729886 MDRPLQOFHRSPDP-UHFFFAOYSA-N 216.368 4.725 0 50 BJAA C[C@H]1CC[C@@H](C)c2[nH]c3ccc(Cl)cc3c21 675076871 SZPKVNQSEXWJBS-DTWKUNHWSA-N 233.742 4.822 0 50 BJAA c1cc2ccc1CCCCCCCCC2 71782869 ZCRJHSSJAYGHAI-UHFFFAOYSA-N 202.341 4.516 0 50 BJAA Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 55003 BFOWTYGBWYCXKR-UHFFFAOYSA-N 248.329 4.595 0 50 BJAA Cc1cc(Cl)c2cc(Cl)cc(Cl)c2n1 1722856 MLCCGRNOVHTMML-UHFFFAOYSA-N 246.524 4.503 0 50 BJAA in-vitro C1=C(c2ccccc2)C[C@H]2CCCC[C@@H]2C1 71773948 ABTFLRSEJWAARF-HUUCEWRRSA-N 212.336 4.670 0 50 BJAA CC12C3(C)C4(C)C1(C)[C@]1(C)C[C@@]2(C)[C@@]3(C)C[C@]41C 169650088 CJENCSGDOXKNOP-XJVAUZARSA-N 244.422 4.885 0 50 BJAA CCCCOCP(=O)(CCCC)CCCC 3105905 ZFYXXUCTSINAQC-UHFFFAOYSA-N 248.347 4.724 0 50 BJAA c1ccc(-c2cccc3ccccc23)cc1 1680805 IYDMICQAKLQHLA-UHFFFAOYSA-N 204.272 4.507 0 50 BJAA biogenic,in-vitro c1ccc(Sc2cccc3ccccc23)cc1 1579109 UUZCTKYYDFEULY-UHFFFAOYSA-N 236.339 4.991 0 50 BJAA C1CCC(C23CC4CC(CC(C4)C2)C3)CC1 49135183 CQGHTYOKYHAPCM-UHFFFAOYSA-N 218.384 4.783 0 50 BJAA CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1 1605946 WMVJWKURWRGJCI-UHFFFAOYSA-N 234.383 4.767 0 50 BJAA CC1=CCC2=C(C1)CC1=C(CC=C(C)C1)C2 71786643 FKHPGEOYOFMSCK-UHFFFAOYSA-N 212.336 4.854 0 50 BJAA Cc1c(OCc2ccccc2)ccc2ccccc12 2143359 HDRUQKDFVJYKPA-UHFFFAOYSA-N 248.325 4.727 0 50 BJAA c1ccc(-n2c3ccccc3c3ccccc32)cc1 1706223 VIJYEGDOKCKUOL-UHFFFAOYSA-N 243.309 4.784 0 50 BJAA in-vitro CC(C)(C)c1ccc(Nc2ccccc2)cc1 21995825 UOMXLEWVJZEVGP-UHFFFAOYSA-N 225.335 4.728 0 50 BJAA in-vitro C[Si](C)(C)C1(C=C2CCCCC2)CC1 169828815 SYVBGVISNBJIHQ-UHFFFAOYSA-N 208.421 4.749 0 50 BJAA C[C@@H]1Cc2c([nH]c3c(Cl)cccc23)[C@H](C)C1 675076283 NGAVZFJDLQEZKI-DTWKUNHWSA-N 233.742 4.507 0 50 BJAA C1=C(c2ccccc2)C[C@@H]2CCCC[C@@H]2C1 71773950 ABTFLRSEJWAARF-CABCVRRESA-N 212.336 4.670 0 50 BJAA CCCCCCc1ccc2occc2c1 95495744 MCILJKSQPOFEFR-UHFFFAOYSA-N 202.297 4.556 0 50 BJAA in-vitro Cc1ssc(=S)c1-c1ccccc1 79882 DATSIWHAJPBMLE-UHFFFAOYSA-N 224.375 4.515 0 50 BJAA CCC[C@H](C)C(=O)Nc1ccc([C@H](C)CC)cc1 443876 DBXMIVPXRFYXSG-OLZOCXBDSA-N 247.382 4.575 0 50 BJAA CC(C)CCCCCCCCCCC(=O)O 2575042 YYVJAABUJYRQJO-UHFFFAOYSA-N 228.376 4.628 0 50 BJAA endogenous,in-man CC(C)(Sc1ccccc1)c1ccccc1 2141652 ZOABXTJWWVGXAM-UHFFFAOYSA-N 228.360 4.714 0 50 BJAA FC(F)(F)CC1(CC(F)(F)F)CCCCC1 71792035 FRISVLFFKMUSAO-UHFFFAOYSA-N 248.210 4.842 0 50 BJAA CC1=Nc2ccc(-c3ccccc3)cc2C1(C)C 1504290 RUEVOVIBTGMVJR-UHFFFAOYSA-N 235.330 4.737 0 50 BJAA CC(C)=C1CC[C@@H](C)C2=C(C1)[C@@H](C)CC2 2169368 GIBQERSGRNPMEH-NEPJUHHUSA-N 204.357 4.869 0 50 BJAA endogenous,in-man C1=C(c2ccccc2)C[C@@H]2CCCC[C@H]2C1 71773949 ABTFLRSEJWAARF-GJZGRUSLSA-N 212.336 4.670 0 50 BJAA CC[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21 675076586 PFXJRQXYAFCOMR-SECBINFHSA-N 233.742 4.651 0 50 BJAA C=C(C)CC[C@@H]1[C@@H](C)CCC2=CC(=O)CC[C@@]21C 45071931 FEIYMPWBTSIDOG-XKQJLSEDSA-N 246.394 4.684 0 50 BJAA C[C@H]1CC[C@@H](C)c2[nH]c3c(Cl)cccc3c21 675076296 NHMBAFVGTWGURS-DTWKUNHWSA-N 233.742 4.822 0 50 BJAA CCCC[PH](C)(CCCC)CCCC 71782906 XPDWGLDKTZTRQU-UHFFFAOYSA-N 218.365 4.766 0 50 BJAA Clp1c2ccccc2c2ccccc21 86032208 ONQRFNKLTKSHEJ-UHFFFAOYSA-N 218.623 4.982 0 50 BJAA C[C@]12C[C@]3(C)[C@]4(C)C[C@]1(C)[C@@]1(C)[C@@]2(C)[C@@]3(C)[C@@]14C 245254830 CJENCSGDOXKNOP-CAEGBYGLSA-N 244.422 4.885 0 50 BJAA CC(C)=CC/C=C(\C)[C@@H]1CC(C)(C)CO[C@@H]1C 820538805 SJQNVWHNHXDMMZ-UXHADMKASA-N 236.399 4.740 0 50 BJAA CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O 33822125 IVTCJQZAGWTMBZ-LTKCOYKYSA-N 248.366 4.656 0 50 BJAA in-vitro Clc1nc2ccccc2cc1-c1ccccc1 2577917 LFARBJHRSSLIGX-UHFFFAOYSA-N 239.705 4.555 0 50 BJAA Cc1ccc(CNc2ccc(C)c(Cl)c2)cc1 410270 ODZRBTUVRQUISV-UHFFFAOYSA-N 245.753 4.569 0 50 BJAA c1ccc2c(-c3nc4ccccc4o3)cccc2c1 209825 KAJMDIRNTNSOLE-UHFFFAOYSA-N 245.281 4.648 0 50 BJAA Clc1ccc(Oc2cccc(Cl)c2)cc1 2584554 HPRGYUWRGCTBAV-UHFFFAOYSA-N 239.101 4.786 0 50 BJAA COC=C1CCCCCCCCCCC1 39245856 ADXOLISMOZTUFE-UHFFFAOYSA-N 210.361 4.821 0 50 BJAA CCCCCC[C@@](CC)(CCCC)C(=O)O 71084517 NTYGYRIDBOPKPI-CQSZACIVSA-N 228.376 4.628 0 50 BJAA CCCC=C(c1ccccc1)c1ccccc1 71785527 NCDMQHRPDYHDKA-UHFFFAOYSA-N 222.331 4.918 0 50 BJAA Fc1c(Cl)cccc1C1CCCCC1 669379933 IOQHXYSHVWTFQU-UHFFFAOYSA-N 212.695 4.527 0 50 BJAA CC(C)=CCC/C(C)=C/C[C@H]1C=CC(=O)CC1 43762294 STSXLBZOYYQWHI-LULHVWEPSA-N 232.367 4.605 0 50 BJAA CCCC[C@H]1CC[C@H](C2CCC(=O)CC2)CC1 242548222 LDUYZTOYURUHIX-HDJSIYSDSA-N 236.399 4.742 0 50 BJAA CC[C@](C)(Cc1ccccc1)c1ccccc1 3136914 KGBTVANMWBVNLP-QGZVFWFLSA-N 224.347 4.597 0 50 BJAA Cc1ccc(C)c(SCc2ccccc2)c1 39207095 KJSNGWXMPSXGLH-UHFFFAOYSA-N 228.360 4.596 0 50 BJAA CCCCCCC(C)(C)c1ccc(O)cc1 33506143 IJWXCYSPVNCDMA-UHFFFAOYSA-N 220.356 4.640 0 50 BJAA CCCC[C@@H](CC)CCC(=O)CC(C)C 2046406 RLGPVWMQXJXBGR-CYBMUJFWSA-N 212.377 4.598 0 50 BJAA in-vitro Clc1cc(Cl)c2c(c1)-c1ccccc1C2 402098 DJYIQKVYIAODHU-UHFFFAOYSA-N 235.113 4.565 0 50 BJAA Clc1ccc(Cc2ccccc2)cc1Cl 90487980 IVCOQBLSLHKQNP-UHFFFAOYSA-N 237.129 4.584 0 50 BJAA Cc1ccc(-c2ccc(Cl)cc2F)cc1F 669379945 IXJCJZVZCXSRBH-UHFFFAOYSA-N 238.664 4.594 0 50 BJAA C[C@H]1CC[C@@H](C)c2c1[nH]c1ccc(Cl)cc21 675076869 SZPKVNQSEXWJBS-BDAKNGLRSA-N 233.742 4.822 0 50 BJAA CC(C)(C)[Si](C)(C)n1ccc2cc(F)ccc21 201949980 XQRFDLMKVYMBEI-UHFFFAOYSA-N 249.405 4.634 0 50 BJAA CCCCCNC1(c2ccccc2)CCCCC1 96026697 NKOOSLJOCOVQGZ-UHFFFAOYSA-N 245.410 4.626 0 50 BJAA Clc1ccc(-c2ccccc2Cl)cc1 2009471 UFNIBRDIUNVOMX-UHFFFAOYSA-N 223.102 4.660 0 50 BJAA biogenic,in-vitro C[C@@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@@H](C)C1 675076986 VOVORNIPGVLPTA-IUCAKERBSA-N 233.742 4.507 0 50 BJAA CC[C@@](C)(Cc1ccccc1)c1ccccc1 3136913 KGBTVANMWBVNLP-KRWDZBQOSA-N 224.347 4.597 0 50 BJAA c1ccc(Nc2ccc3ccccc3c2)cc1 1669780 KEQFTVQCIQJIQW-UHFFFAOYSA-N 219.287 4.583 0 50 BJAA endogenous,in-man CCCC[C@H](CC)[C@@H](C)c1ccc(O)cc1 44127157 GSSYEGRAMDNVJA-OLZOCXBDSA-N 220.356 4.712 0 50 BJAA CC1=CCC[C@@]2(C)[C@H]3CC[C@@]12CC3(C)C 57990107 ZCJQJJWNFDNQGZ-AEGPPILISA-N 204.357 4.559 0 50 BJAA C1=C2C(=CC1=C1CCCCC1)[C@H]1CC[C@H]2C1 101052868 BLEZOBMQMGBESR-STQMWFEESA-N 212.336 4.543 0 50 BJAA Clc1ccc2[nH]c3ccc(Cl)cc3c2c1 134267 BIMDTNQPZWJKPL-UHFFFAOYSA-N 236.101 4.628 0 50 BJAA in-vitro CCCCC[C@H]1CC[C@H](C(F)(F)F)CC1 242575035 NPMMFSZXNAUQMB-XYPYZODXSA-N 222.294 4.935 0 50 BJAA Nc1ccc(-c2cccc(-c3ccccc3)c2)cc1 1603006 GBFUPSUZCKMTBK-UHFFFAOYSA-N 245.325 4.603 0 50 BJAA CCC[C@H](C)C(=O)Nc1ccc([C@@H](C)CC)cc1 443874 DBXMIVPXRFYXSG-STQMWFEESA-N 247.382 4.575 0 50 BJAA CC(=O)c1cccc(-c2ccc(C)c(Cl)c2)c1 85476851 FZYHDUOFIUIRHS-UHFFFAOYSA-N 244.721 4.518 0 50 BJAA in-vitro CC(C)c1ccc2[nH]c(C(C)(C)C)cc2c1 1518332 UPZKVRPTJSJUNA-UHFFFAOYSA-N 215.340 4.589 0 50 BJAA CCCC[C@H](CC)COCC(CC)CC 220366143 FZCGEAUBBWDBCB-AWEZNQCLSA-N 214.393 4.656 0 50 BJAA C[Si](C)(C)[C@@H]1C=C(c2ccccc2)CCC1 169827438 OSIIVCCLDMJVPG-HNNXBMFYSA-N 230.427 4.962 0 50 BJAA Cc1ccc(-c2ccc(F)c(Cl)c2)cc1F 669379579 FYUNPSDFOIRTRR-UHFFFAOYSA-N 238.664 4.594 0 50 BJAA Cc1cccc2c1-c1c(C)cccc1CSC2 1721999 NKZODJXFMWXHNM-UHFFFAOYSA-N 240.371 4.717 0 50 BJAA Cc1ccc2sc3ccc(C)cc3c2c1 1842405 RRYWCJRYULRSJM-UHFFFAOYSA-N 212.317 4.671 0 50 BJAA in-vitro C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C 71784958 GRTRADNNJCLYFO-CCHVVGMOSA-N 234.342 4.550 0 50 BJAA c1ccc(CCc2cccc3ccccc23)cc1 71785253 RLGXDIGUNMDWRX-UHFFFAOYSA-N 232.326 4.625 0 50 BJAA Cc1cccc(C)c1Nc1c(C)cccc1C 3096953 FQKQCCVYAJVHAF-UHFFFAOYSA-N 225.335 4.664 0 50 BJAA Cc1cc(-c2ccc(F)c(Cl)c2)cs1 669379820 HINPAWQWJXNIFZ-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA C[C@@H]1Cc2c([nH]c3ccc(Cl)cc23)[C@H](C)C1 675076984 VOVORNIPGVLPTA-DTWKUNHWSA-N 233.742 4.507 0 50 BJAA Cc1ccc(C)c2c1C(C)(C)CCC2(C)C 3075448 ACPQCBFYZICTIB-UHFFFAOYSA-N 216.368 4.652 0 50 BJAA Cc1sccc1-c1ccc(Cl)cc1F 669380415 MEVGOPROSUZMDF-UHFFFAOYSA-N 226.703 4.516 0 50 BJAA c1ccc(-c2cccc3[nH]c4ccccc4c23)cc1 115408203 MHYZYLQHHQNSPV-UHFFFAOYSA-N 243.309 4.988 0 50 BJAA OC1CCCCCCCCCCCCCC1 5133744 FFVHXGZXDRXFLQ-UHFFFAOYSA-N 226.404 4.822 0 50 BJAA biogenic CC(C)(C)[C@@H]1CC=C([Si](C)(C)C)CC1 169827479 PEFRXMTTWMPGIG-LLVKDONJSA-N 210.437 4.636 0 50 BJAA Nc1c(-c2ccccc2)cccc1-c1ccccc1 66325804 DSQMLISBVUTWJB-UHFFFAOYSA-N 245.325 4.603 0 50 BJAA CC1(C)c2ccccc2-c2ccc(Cl)cc21 117538921 ANDIDBWHCQXRAM-UHFFFAOYSA-N 228.722 4.646 0 50 BJAA CC(C)c1ccc([C@@H]2Cc3ccccc3N2)cc1 3715038 SFLBOXONXGVQMS-KRWDZBQOSA-N 237.346 4.519 0 50 BJAA C1C[C@H]2CC[C@H]3CCC[C@@H]4CC[C@H](C1)C2C34 2571334 BYBPEZLZCGOWIS-DJWVEFBQSA-N 218.384 4.639 0 50 BJAA biogenic,in-vitro Cc1c(C)c(Cl)c(Cl)c(Cl)c1Cl 71624211 SCOSFGXUBLANNC-UHFFFAOYSA-N 243.948 4.917 0 50 BJAA Cc1ccc(C)c2c1c1c(C)ccc(C)c1n2C 2166911 LKVSJOBCOXSNCF-UHFFFAOYSA-N 237.346 4.565 0 50 BJAA Cc1ccc(-c2ccc3ccccc3n2)c(C)c1 970369 ATRMYFQUNADHNA-UHFFFAOYSA-N 233.314 4.519 0 50 BJAA COc1ccccc1Nc1ccc2ccccc2c1 247808 YYCZABVFVATEPO-UHFFFAOYSA-N 249.313 4.592 0 50 BJAA CC[C@@H](Sc1ccccc1)c1ccccc1 2165447 ZNWNXCLXIXCRSQ-OAHLLOKOSA-N 228.360 4.930 0 50 BJAA C1CC12CCC13CCC4(CC4)C21C1(CC1)CC3 71785960 PHTGTRVBFZEWAN-UHFFFAOYSA-N 228.379 4.681 0 50 BJAA C[Si](C)(C)C1=CCCC[C@@H]1c1ccccc1 169827603 BFQVTIPJHQJRBE-CQSZACIVSA-N 230.427 4.758 0 50 BJAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OC)CC2)CC1 263584079 JMOYCPSDEMHCFG-BIAGXBKMSA-N 238.415 4.798 0 50 BJAA in-vitro CCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 49942688 NBKDLEUUBMSFNQ-UHFFFAOYSA-N 240.390 4.717 0 50 BJAA CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1 156213 ULVHAZFBJJXIDO-UHFFFAOYSA-N 248.366 4.755 0 50 BJAA in-vitro COc1ccc(C)cc1NC(C)(C)CC(C)(C)C 526058852 VLGMFJHPVJBDCQ-UHFFFAOYSA-N 249.398 4.630 0 50 BJAA Cc1ccccc1-c1ccc2cccc(C)c2n1 970357 VSMKVRALQUJRDN-UHFFFAOYSA-N 233.314 4.519 0 50 BJAA