smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCCC(=S)Nc1ccccc1 100721143 IKJBDOUBKSPDKV-UHFFFAOYSA-N 235.396 4.786 30 50 BJEA C(=N/c1ccccc1)\c1cccc2ccccc12 100361092 WNYBWTSSOIEBMP-QGOAFFKASA-N 231.298 4.590 30 50 BJEA CCCCCCCOc1ccc(Cl)cc1 113609663 ISYRMBUKZWTDNZ-UHFFFAOYSA-N 226.747 4.689 30 50 BJEA C=CCCCCCCCCCCCCC(=O)O 4789736 CAHZYAQCDBBLER-UHFFFAOYSA-N 240.387 4.938 30 50 BJEA in-vitro Cc1cc(C)cc(/N=C/c2ccccc2Cl)c1 2161768 RQLSAVMPQVYNMJ-LICLKQGHSA-N 243.737 4.707 30 50 BJEA C/C(=N\O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C 8240641 BSXAZNHCLLAQBJ-FIWZSLJUSA-N 249.398 4.779 30 50 BJEA Fc1cccc(/C=N/c2ccc3ccccc3c2)c1 100417649 IWVDSCZVCPBFPH-XDHOZWIPSA-N 249.288 4.730 30 50 BJEA C=C(c1cc(Cl)cc(Cl)c1)C(C)C 232578725 IVEZVORZPPHLOP-UHFFFAOYSA-N 215.123 4.663 30 50 BJEA CCCCCCCCN[C@@H](C)c1ccccc1 95749517 LSHWZGDPBDHXBY-HNNXBMFYSA-N 233.399 4.698 30 50 BJEA Cc1ccc(/N=C/c2ccc(Cl)cc2)cc1C 72294 DSMIMOXNMIRQPR-LICLKQGHSA-N 243.737 4.707 30 50 BJEA CCCCCCCCCC[C@H](CO)CCC 116631770 KRAVTZSBXJSGFH-OAHLLOKOSA-N 228.420 4.926 30 50 BJEA in-vitro CCCCCCCCOC(=O)Nc1ccccc1 1682185 PPGXIFWHXQZPKV-UHFFFAOYSA-N 249.354 4.596 30 50 BJEA N#Cc1ccccc1-c1cc(Cl)cc(Cl)c1 74937814 NEXCBHABDVODHH-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 100310529 IMRYDOQIBCOIKL-XDHOZWIPSA-N 249.288 4.730 30 50 BJEA CCCCCCCC(=O)Nc1cc(C)ccc1C 1640156 WGHCRXJXYPIUNA-UHFFFAOYSA-N 247.382 4.602 30 50 BJEA CCCCCCCCCCCCCC(=O)OC 36431114 ZAZKJZBWRNNLDS-UHFFFAOYSA-N 242.403 4.861 30 50 BJEA endogenous,in-man Cc1ccc(/C=N/c2cc(Cl)ccc2C)cc1 2171198 QJCZKSYRIAOKBX-LICLKQGHSA-N 243.737 4.707 30 50 BJEA CCCCCCCC[N+](C)(C)Cc1ccccc1 2040110 SHFLYPPECXRCFO-UHFFFAOYSA-N 248.434 4.624 30 50 BJEA CCCCCCCCCc1ccc(O)cc1 1850497 IGFHQQFPSIBGKE-UHFFFAOYSA-N 220.356 4.685 30 50 BJEA endogenous,in-man CC(C)(C)c1cccc(-c2ccc(CC#N)cc2)c1 725269874 QZUQZWCNEJQRJY-UHFFFAOYSA-N 249.357 4.717 30 50 BJEA CC(C)(C)c1ccc(-c2cccc(C#N)c2)cc1 16947787 HKVFGNZQHQXHDZ-UHFFFAOYSA-N 235.330 4.523 30 50 BJEA [N-]=[N+]=NCCCCCCCCCCCS 71773553 YXXLZBNUURBJQC-UHFFFAOYSA-N 229.393 4.737 30 50 BJEA C=CCCCCCCCCC(=O)OCCCC 4403544 GRAORJFMGCQWRN-UHFFFAOYSA-N 240.387 4.637 30 50 BJEA endogenous,in-man CCCCCCCCCCCCCCO 1644076 HLZKNKRTKFSKGZ-UHFFFAOYSA-N 214.393 4.680 30 50 BJEA endogenous,in-man CCCCCCCCCCCCCC=O 1693894 UHUFTBALEZWWIH-UHFFFAOYSA-N 212.377 4.886 30 50 BJEA endogenous,in-man C#Cc1ccccc1-c1ccccc1C=C(C)C 71787028 QHRTUHOCLXLEES-UHFFFAOYSA-N 232.326 4.758 30 50 BJEA C=C1CC/C=C(/C)CC[C@@H]2[C@@H]1CC2(C)C 30726969 NPNUFJAVOOONJE-FLFDDASRSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CCCCCCCCN[C@H](C)c1ccccc1 95749518 LSHWZGDPBDHXBY-OAHLLOKOSA-N 233.399 4.698 30 50 BJEA CCCCCCCCCCCC[C@H]1CO1 2027387 IOHJQSFEAYDZGF-AWEZNQCLSA-N 212.377 4.696 30 50 BJEA in-vitro CCCCCCCC(=O)Nc1cccc(C)c1C 1640159 UGHIOJJFBOIZJL-UHFFFAOYSA-N 247.382 4.602 30 50 BJEA CCCCCCCNCCCCCCC 1724011 NJWMENBYMFZACG-UHFFFAOYSA-N 213.409 4.517 30 50 BJEA C=CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@@]21c1ccccc1 248332970 JNNAFOIDFJICOX-HSFUPAIVSA-N 238.374 4.567 30 50 BJEA CCCCCCCCC[N+](CC)(CC)CC 2900787 UCFFYKZBURKKJA-UHFFFAOYSA-N 228.444 4.614 30 50 BJEA CCCCCCCC(=O)Nc1c(C)cccc1C 1640162 KHOPHTVQOIBHBZ-UHFFFAOYSA-N 247.382 4.602 30 50 BJEA CCCCCCCCCCCCOCCC#N 97957437 ARSMZQPQPVWIFJ-UHFFFAOYSA-N 239.403 4.838 30 50 BJEA N#Cc1ccccc1-c1ccc(Cl)c(Cl)c1 74937844 RRYLFNBGSUJUSU-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro CCCCCCCCSc1ccccc1N 2168184 PVQRBLQLSRHNLY-UHFFFAOYSA-N 237.412 4.721 30 50 BJEA C[C@H]1CC(=O)/C2=C\CCCCCCCCC[C@H]21 101037394 QOKIFEBUOKBZRE-ZUASWMPRSA-N 234.383 4.662 30 50 BJEA CC(C)c1ccc2c(Cl)c(C#N)sc2c1 725344227 LIGLFIAVUKXNKM-UHFFFAOYSA-N 235.739 4.550 30 50 BJEA C[C@@H]1CC(=O)C2=CCCCCCCCCC[C@H]21 1501065773 QOKIFEBUOKBZRE-KGLIPLIRSA-N 234.383 4.662 30 50 BJEA C=C(C)CC[C@@H]1[C@@H](C)CC[C@@H]2CC(=O)CC[C@]21C 38294409 WPLPVGVVCZXORC-XOSAIJSUSA-N 248.410 4.764 30 50 BJEA CCCCCCCC[C@@H](CCCC)C(=O)O 2583805 AVZVXSXEVJTJAB-CYBMUJFWSA-N 228.376 4.628 30 50 BJEA CCCCCCCCCCCC[C@H](C)CO 116630718 CGTBUYCHHZHYBU-HNNXBMFYSA-N 228.420 4.926 30 50 BJEA in-vitro C=C(C)C[C@@H](Nc1ccccc1C)c1ccco1 209288 OEFNXAFINHBFJM-OAHLLOKOSA-N 241.334 4.707 30 50 BJEA CCCCCCCCCCOc1ccccc1N 2165072 XYXQICWOBHAZQD-UHFFFAOYSA-N 249.398 4.788 30 50 BJEA C=CC(=O)OCCCCCCCCCCCC 59076597 PBOSTUDLECTMNL-UHFFFAOYSA-N 240.387 4.637 30 50 BJEA CCCCCCCCCCOc1cccc(N)c1 2165094 FWFQXJMASKTLQD-UHFFFAOYSA-N 249.398 4.788 30 50 BJEA CCCCCCCCCc1ccc(C(=O)O)cc1 2007815 FLRVNGMVEBEPQG-UHFFFAOYSA-N 248.366 4.678 30 50 BJEA in-vitro C=C1CC/C=C(/C)CC[C@@H]2[C@H]1CC2(C)C 49538668 NPNUFJAVOOONJE-ULKYWBSGSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CC(C)(C)c1ccc(-c2ccc(C#N)cc2)cc1 16947784 HHOGBTJTEXAETC-UHFFFAOYSA-N 235.330 4.523 30 50 BJEA CCCCCCCC[C@H](CCCC)C(=O)O 101173584 AVZVXSXEVJTJAB-ZDUSSCGKSA-N 228.376 4.628 30 50 BJEA C=CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@H]3[C@]21c1ccccc1 248332968 JNNAFOIDFJICOX-DZVNLGKHSA-N 238.374 4.567 30 50 BJEA C=C(C)CSCCC1=C[C@H]2C[C@@H](C1)C2(C)C 4823468 RSGMUUPQAIEJAN-UONOGXRCSA-N 236.424 4.678 30 50 BJEA CCCC[P+](CC#N)(CCCC)CCCC 4792501 HILRAMQWKMIWCB-UHFFFAOYSA-N 242.367 4.928 30 50 BJEA in-vitro CCCCCCCCCCCCCCN 1545440 PLZVEHJLHYMBBY-UHFFFAOYSA-N 213.409 4.646 30 50 BJEA biogenic,in-vitro CCCCCCCCCCCCCC(=O)O 1530417 TUNFSRHWOTWDNC-UHFFFAOYSA-N 228.376 4.772 30 50 BJEA endogenous,in-man CCCCCCCCCn1cnc2ccccc21 2269914 VAMZZDOLEVCSCU-UHFFFAOYSA-N 244.382 4.787 30 50 BJEA C/C(=N\O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C 18190156 BSXAZNHCLLAQBJ-FAMIKWFESA-N 249.398 4.779 30 50 BJEA CCCCCCCCCCCCS 59144932 WNAHIZMDSQCWRP-UHFFFAOYSA-N 202.407 4.837 30 50 BJEA in-vitro C[C@H]1CC(=O)/C2=C\CCCCCCCCC[C@@H]21 101037397 QOKIFEBUOKBZRE-OUEDUXPRSA-N 234.383 4.662 30 50 BJEA C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 1734352 QEBNYNLSCGVZOH-NFAWXSAZSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CC(C)c1ccc(/C=N/c2ccccc2)cc1 2566619 UYIJNKKKZFFTJP-SFQUDFHCSA-N 223.319 4.561 30 50 BJEA C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@@]2(C)C1 49538669 QEBNYNLSCGVZOH-UMVBOHGHSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CCC[C@H]1CC[C@H](c2ccc(C#N)c(F)c2)CC1 245189287 MEIZMSPIBFTTTE-JOCQHMNTSA-N 245.341 4.771 30 50 BJEA C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1 49538670 QEBNYNLSCGVZOH-GZBFAFLISA-N 204.357 4.725 30 50 BJEA endogenous,in-man CCCCCCCCC[C@H](O)c1ccccc1 2504657 MRZGGLIGGZHSBZ-INIZCTEOSA-N 234.383 4.861 30 50 BJEA CCCCCCCCCCCC[C@@H]1CO1 2027390 IOHJQSFEAYDZGF-CQSZACIVSA-N 212.377 4.696 30 50 BJEA in-vitro C[C@@H]1CC(=O)/C2=C\CCCCCCCCC[C@@H]21 101037396 QOKIFEBUOKBZRE-BVFUPINUSA-N 234.383 4.662 30 50 BJEA CCCCCCCCCCCC(OC)OC 2384643 AJUWUYJULVYGRA-UHFFFAOYSA-N 230.392 4.526 30 50 BJEA endogenous,in-man C=C1CCC=C(C)CC[C@@H]2[C@@H]1CC2(C)C 253975433 NPNUFJAVOOONJE-ZIAGYGMSSA-N 204.357 4.725 30 50 BJEA biogenic,in-vitro CCCCCCCCCCSCC 1605994 VSSRSPLEFYQIEK-UHFFFAOYSA-N 202.407 4.880 30 50 BJEA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C#N)CC2)CC1 263616037 GPKWICXATIXXQY-BIAGXBKMSA-N 233.399 4.923 30 50 BJEA C(=N/c1cccc2ccccc12)\c1ccccc1 18056404 NQPYSYDZNCHIQY-QGOAFFKASA-N 231.298 4.590 30 50 BJEA in-vitro Cc1ccc(Cl)cc1N=Cc1ccc(F)cc1 254481605 BSBGIOWLRHWSAL-UHFFFAOYSA-N 247.700 4.538 30 50 BJEA CCCCCCCOCCCCCCC 1627284 UJEGHEMJVNQWOJ-UHFFFAOYSA-N 214.393 4.944 30 50 BJEA C(=C/C=N/c1ccccc1)\C=C\Nc1ccccc1 100016716 UDWRJSSBFBSTOO-GLBDIXCZSA-N 248.329 4.571 30 50 BJEA N#Cc1cccc(-c2cc(Cl)cc(Cl)c2)c1 85476808 HARYBHGSKGMXJG-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro C#Cc1ccc2ccc3cccc4ccc1c2c34 2389376 VEBUBSLYGRMOSZ-UHFFFAOYSA-N 226.278 4.565 30 50 BJEA in-vitro CCCCCCCCCCCC(=O)CC 1606038 OCHYRSKMMMYUMI-UHFFFAOYSA-N 212.377 4.886 30 50 BJEA biogenic,in-vitro CC(C)(C)c1ccc2c(Cl)c(C#N)sc2c1 725344112 GJYJCEHZVKXOKY-UHFFFAOYSA-N 249.766 4.724 30 50 BJEA CCCCC(C#N)(c1ccccc1)c1ccccc1 3086278 YCVKYTZJVXDWQF-UHFFFAOYSA-N 249.357 4.686 30 50 BJEA C[C@@H]1CC(=O)C2=CCCCCCCCCC[C@@H]21 1501065780 QOKIFEBUOKBZRE-ZIAGYGMSSA-N 234.383 4.662 30 50 BJEA CCCCCCCCCCCCC(C)=O 1841306 POQLVOYRGNFGRM-UHFFFAOYSA-N 212.377 4.886 30 50 BJEA endogenous,in-man CCCCCCCN(C)CCCCCCC 100077022 BXYHQXUPLKMYDE-UHFFFAOYSA-N 227.436 4.859 30 50 BJEA CCCCCCCCCCCC[C@H](C)O 2037649 BRGJIIMZXMWMCC-AWEZNQCLSA-N 214.393 4.678 30 50 BJEA biogenic,in-vitro CCCCCCCCCc1ccccc1 2166907 LIXVMPBOGDCSRM-UHFFFAOYSA-N 204.357 4.980 30 50 BJEA C=C(c1cc(Cl)cc(Cl)c1)C(F)(F)F 59871162 UYBQBUZXULIDMQ-UHFFFAOYSA-N 241.039 4.569 30 50 BJEA C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@@H]1C(=C)C 95910864 OPFTUNCRGUEPRZ-RBSFLKMASA-N 204.357 4.747 30 50 BJEA endogenous,in-man Cc1cccc(/N=C/c2ccc(Cl)cc2)c1C 2162039 KQSLSGFJLVDXGM-LICLKQGHSA-N 243.737 4.707 30 50 BJEA Cc1cc(C)cc(/N=C/c2ccc(Cl)cc2)c1 95851160 RCFAHJMENQRFOE-LICLKQGHSA-N 243.737 4.707 30 50 BJEA CCCCCCCCCCc1ccncc1 100053013 YHYRSCXMQFIFNC-UHFFFAOYSA-N 219.372 4.765 30 50 BJEA C=CCOc1ccc(C(C)(C)CC(C)(C)C)cc1 4775495 JJKBEXZXMQRNOU-UHFFFAOYSA-N 246.394 4.965 30 50 BJEA C/C(=N\O)[C@]1(C)CC2=C(CCCC2(C)C)C[C@@H]1C 8298157 BSXAZNHCLLAQBJ-ZJACZCSNSA-N 249.398 4.779 30 50 BJEA CCCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 238809666 YYAVXASAKUOZJJ-KOMQPUFPSA-N 241.378 5.022 30 50 BJEA C=C(CC1CCCCC1)C[Si](C)(C)C 169836191 ULPWOQAYEQGJSO-UHFFFAOYSA-N 210.437 4.851 30 50 BJEA C[C@H]1CC(=O)C2=CCCCCCCCCC[C@@H]21 1501065777 QOKIFEBUOKBZRE-UONOGXRCSA-N 234.383 4.662 30 50 BJEA C=COC(=O)CCCCCCCCCCC 1665027 GLVVKKSPKXTQRB-UHFFFAOYSA-N 226.360 4.594 30 50 BJEA biogenic,in-vitro CCCCCCCCCC1=NCCCS1 101367446 BYDYWITZQHJVLJ-UHFFFAOYSA-N 227.417 4.663 30 50 BJEA CC1(C)/C(=N\c2ccccc2)[C@]2(C)CC[C@H]1C2 102320532 MBRXZNOLPYJSPA-AUJWWOEASA-N 227.351 4.605 30 50 BJEA CC(C)c1ccc(/C=N/c2ccc(F)cc2)cc1 575850 JBCZBKVPEVMLIC-WOJGMQOQSA-N 241.309 4.700 30 50 BJEA CCCCCCCCCCCC(=O)OCCC 85590383 FTBUKOLPOATXGV-UHFFFAOYSA-N 242.403 4.861 30 50 BJEA in-vitro CCCCCCCCCC[C@@H](CO)CCC 116631773 KRAVTZSBXJSGFH-HNNXBMFYSA-N 228.420 4.926 30 50 BJEA in-vitro C=C(Cc1ccccc1)C(=C)Cc1ccccc1 2556995 FNCJMHZWHWRYEO-UHFFFAOYSA-N 234.342 4.584 30 50 BJEA Cc1ccc(N=Cc2ccc(F)cc2)cc1Cl 254711467 YXESCEIOCSLSHP-UHFFFAOYSA-N 247.700 4.538 30 50 BJEA C=C(C)Cn1c(C(CC)CC)nc2ccccc21 462648 ZDPJRAGPNTWZCW-UHFFFAOYSA-N 242.366 4.516 30 50 BJEA CCCCCCCC(=O)Nc1ccc(C)cc1C 1640163 PJPBWSLSVZXBSF-UHFFFAOYSA-N 247.382 4.602 30 50 BJEA CCCCCCCCCCCCCC#CCO 101366997 FVTGRMTUSMFGNE-UHFFFAOYSA-N 238.415 4.683 30 50 BJEA CCCCCCCCCC(O)(CC)CC 2170631 IRFVXTHHHPLIOE-UHFFFAOYSA-N 214.393 4.678 30 50 BJEA C=C1CCC=C(C)CC[C@@H]2[C@H]1CC2(C)C 1081210 NPNUFJAVOOONJE-UONOGXRCSA-N 204.357 4.725 30 50 BJEA biogenic,in-vitro CCCCCCCC(=O)Nc1ccccc1CC 1640158 ZCSMXOKLJYHILX-UHFFFAOYSA-N 247.382 4.548 30 50 BJEA CCCCCCCCCC(=O)OCCCCC 85936592 BGYFCELTJPRWBA-UHFFFAOYSA-N 242.403 4.861 30 50 BJEA endogenous,in-man CCCCCCCCCCC(C)(C)CO 106879899 WIPSWZOXXLCTPP-UHFFFAOYSA-N 214.393 4.536 30 50 BJEA C=CC[C@]1(C)[C@]2(C)[C@@H]3CC[C@@H]3[C@]21c1ccccc1 216441734 JNNAFOIDFJICOX-WKULXVSPSA-N 238.374 4.567 30 50 BJEA C(=N/c1ccc2ccccc2c1)\c1ccccc1 100025622 CKIGNOCMDJFFES-QGOAFFKASA-N 231.298 4.590 30 50 BJEA in-vitro C/C(=N/c1ccc(Cl)cc1)c1cccs1 12616749 BIJIDAQNYIQBNK-ZROIWOOFSA-N 235.739 4.542 30 50 BJEA C[C@@H]1CC(=O)/C2=C\CCCCCCCCC[C@H]21 101037391 QOKIFEBUOKBZRE-IORLYMPISA-N 234.383 4.662 30 50 BJEA C=C1CCC=C(C)CC[C@H]2[C@@H]1CC2(C)C 1081208 NPNUFJAVOOONJE-KGLIPLIRSA-N 204.357 4.725 30 50 BJEA biogenic C[C@H]1CC(=O)C2=CCCCCCCCCC[C@H]21 1501065762 QOKIFEBUOKBZRE-KBPBESRZSA-N 234.383 4.662 30 50 BJEA CCCCCCCC/C=C/CCCOC(C)=O 1850172 DUCVQKMNGSZPAV-ZHACJKMWSA-N 240.387 4.637 30 50 BJEA Cc1ccc(/N=C/c2ccccc2Cl)c(C)c1 2161747 HLXNFIRFPSRRFO-LICLKQGHSA-N 243.737 4.707 30 50 BJEA CCCCCC/C=C/C(Cl)(Cl)Cl 2143217 ZHQCPKVJKKQXFR-BQYQJAHWSA-N 229.578 4.883 30 50 BJEA CCCCCCCCCCC1=NCCS1 101172884 ZDFPZXPZZCZHOK-UHFFFAOYSA-N 227.417 4.663 30 50 BJEA CCCCCCCCC(CC)(CC)C(=O)O 1555542 GGTYKQPULPMHEN-UHFFFAOYSA-N 228.376 4.628 30 50 BJEA CCCCCc1ccc(-c2ccc(C#N)cc2)cc1 2168230 HHPCNRKYVYWYAU-UHFFFAOYSA-N 249.357 4.958 30 50 BJEA in-vitro CCCCCCC[C@H](CO)CCCCC 1640889 DHMRGSATSWRQFT-CQSZACIVSA-N 214.393 4.536 30 50 BJEA CC[C@H]1CC[C@H](c2cc(F)c(C#N)c(F)c2)CC1 263588938 AHMVWTCTRTWLHL-XYPYZODXSA-N 249.304 4.520 30 50 BJEA C=C1CCC=C(C)CC[C@H]2[C@H]1CC2(C)C 254513912 NPNUFJAVOOONJE-KBPBESRZSA-N 204.357 4.725 30 50 BJEA biogenic,in-vitro CCCCCCC[C@@H](CO)CCCCC 2149985 DHMRGSATSWRQFT-AWEZNQCLSA-N 214.393 4.536 30 50 BJEA Fc1ccc(C=Nc2cccc3ccccc23)cc1 254376431 WZFPBVXCBPRPIN-UHFFFAOYSA-N 249.288 4.730 30 50 BJEA CCCCCCCCCCc1ccc(N)cc1 2567977 WGENWPANMZLPIH-UHFFFAOYSA-N 233.399 4.952 30 50 BJEA in-vitro Cc1ccc(N=Cc2ccc(Cl)cc2)c(C)c1 254307010 JCRLYIIUKWHHQV-UHFFFAOYSA-N 243.737 4.707 30 50 BJEA CCCCCCCCCCCC(=O)OC(C)C 2023796 UJPPXNXOEVDSRW-UHFFFAOYSA-N 242.403 4.859 30 50 BJEA biogenic,in-man CCCCCCCCCCNc1ccccn1 100502503 SVNPVKIONFWLJU-UHFFFAOYSA-N 234.387 4.634 30 50 BJEA CCCCCCCCCCCCn1ccnc1 100012649 JMTFLSQHQSFNTE-UHFFFAOYSA-N 236.403 4.804 30 50 BJEA in-vitro C[C@@H]1CC(=O)C2=C1CCCCCCCCCC2 6037347 RSJCZMMJWOHZNN-CYBMUJFWSA-N 234.383 4.807 30 50 BJEA CCCCCCCCCCCC[C@@H](C)O 1562177 BRGJIIMZXMWMCC-CQSZACIVSA-N 214.393 4.678 30 50 BJEA biogenic,in-vitro CCC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1 238809618 XXUSEPRYHRDKFV-CTYIDZIISA-N 227.351 4.632 30 50 BJEA in-vitro C=C(C)CCCSc1nc2ccccc2s1 43199191 KTOZRYREIIJOKR-UHFFFAOYSA-N 249.404 4.745 30 50 BJEA Cc1cc(Cl)ccc1N=Cc1ccc(F)cc1 254524393 PAXBALQHBZHGLQ-UHFFFAOYSA-N 247.700 4.538 30 50 BJEA C/C(=N\O)[C@@]1(C)CC2=C(CCCC2(C)C)C[C@H]1C 18190153 BSXAZNHCLLAQBJ-OBJZPPEVSA-N 249.398 4.779 30 50 BJEA C=CCCCCCCCCCSC(C)=O 71773576 SHNFVLZZKWMGSP-UHFFFAOYSA-N 228.401 4.573 30 50 BJEA N#Cc1ccc(-c2cccc(Cl)c2)cc1Cl 85476891 UMRMTRVYHJFULT-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro Cc1ccc(C)c(N=Cc2ccc(Cl)cc2)c1 254313988 WKWIRDOWXFENPG-UHFFFAOYSA-N 243.737 4.707 30 50 BJEA C[C@H]1CC(=O)C2=C1CCCCCCCCCC2 100247376 RSJCZMMJWOHZNN-ZDUSSCGKSA-N 234.383 4.807 30 50 BJEA CCCCCCCCCCCCCN(C)C 2555244 ADXNPXDFKKWVGE-UHFFFAOYSA-N 227.436 4.859 30 50 BJEA CCCCCCCCCCCCCOC(C)=O 59725169 ZDRNMODJXFOYMN-UHFFFAOYSA-N 242.403 4.861 30 50 BJEA in-vitro C=C(C)C[C@H](Nc1ccccc1C)c1ccco1 209286 OEFNXAFINHBFJM-HNNXBMFYSA-N 241.334 4.707 30 50 BJEA C=C1CC/C=C(/C)CC[C@H]2[C@H]1CC2(C)C 51421382 NPNUFJAVOOONJE-BJLYVFBQSA-N 204.357 4.725 30 50 BJEA endogenous,in-man C=C[C@]1(C)CC[C@H](C(=C)C)C[C@H]1C(=C)C 59587222 OPFTUNCRGUEPRZ-SOUVJXGZSA-N 204.357 4.747 30 50 BJEA endogenous,in-man Cc1ccc(/C=N/c2ccc3ccccc3c2)cc1 5543243 AADDHKPYXUISGV-CPNJWEJPSA-N 245.325 4.899 30 50 BJEA CC1=C2C[C@]3(C)CCC(=O)C=C3C[C@]2(C)CCC1 71786181 FVUAOJFIFWSQEZ-IRXDYDNUSA-N 244.378 4.583 30 50 BJEA N#Cc1ccccc1Oc1ccc2ccccc2c1 21502604 QGWGXDZTSVIHTI-UHFFFAOYSA-N 245.281 4.504 30 50 BJEA in-vitro CC[C@H](C)Cc1ccc(-c2ccc(C#N)cc2)cc1 5468495 DNJQGRFZQMOYGM-AWEZNQCLSA-N 249.357 4.814 30 50 BJEA in-vitro C=C/C=C1\CCCC(CCC(=C)C)=C1C 71786703 GDECQUGFNPWPBJ-VGOFMYFVSA-N 202.341 4.956 30 50 BJEA N#Cc1c2ccccc2c(Cl)c2ccccc12 409393 HQDVTSKVEUHDSQ-UHFFFAOYSA-N 237.689 4.518 30 50 BJEA in-vitro N#Cc1ccc(-c2ccc(Cl)cc2)cc1Cl 85472201 ZLMSZSIKLQYTMI-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro Cc1c(Cl)cccc1N=Cc1ccc(F)cc1 254678868 VFRXABLEAWBPNG-UHFFFAOYSA-N 247.700 4.538 30 50 BJEA C=CC[C@@]1(C)[C@@]2(c3ccccc3)[C@H]3CC[C@H]3[C@]21C 248332972 JNNAFOIDFJICOX-MDMSPXHWSA-N 238.374 4.567 30 50 BJEA C(=N\c1cccc2ccccc12)\c1ccccc1 100058311 NQPYSYDZNCHIQY-AQTBWJFISA-N 231.298 4.590 30 50 BJEA CCCCCCCC(=O)Nc1ccc(C)c(C)c1 1640164 BXLNWSNSGSOLQR-UHFFFAOYSA-N 247.382 4.602 30 50 BJEA C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@H]1C(=C)C 14096289 OPFTUNCRGUEPRZ-QLFBSQMISA-N 204.357 4.747 30 50 BJEA endogenous,in-man CCCCCCCCCCCC[C@@H](C)CO 116630715 CGTBUYCHHZHYBU-OAHLLOKOSA-N 228.420 4.926 30 50 BJEA in-vitro C=CCc1cc(N=Nc2ccccc2)ccc1O 254505181 WIGIMPYROYSUBM-UHFFFAOYSA-N 238.290 4.536 30 50 BJEA C=C1/C=C/[C@H](C(C)C)CC/C(C)=C\CC1 111399202 GAIBLDCXCZKKJE-QRYCCKSOSA-N 204.357 4.891 30 50 BJEA N#Cc1cccc(-c2ccc(Cl)c(Cl)c2)c1 85477076 VYAILQQUZKYPQL-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro C=C[C@]1(C)CC[C@H](C(=C)C)C[C@@H]1C(=C)C 44431032 OPFTUNCRGUEPRZ-RRFJBIMHSA-N 204.357 4.747 30 50 BJEA endogenous,in-man C#Cc1ccc([C@H]2CC[C@H](CCC)CC2)cc1 245204810 HLUVLSYQSNGSKG-JCNLHEQBSA-N 226.363 4.742 30 50 BJEA N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1 75872971 XKKHXUBQXXOEKO-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro CCCCCCCCCCP(C)(C)=O 3130911 GSVLCKASFMVUSW-UHFFFAOYSA-N 218.321 4.750 30 50 BJEA in-vivo C=CC[C@@H](Nc1cccc(Cl)c1)c1ccco1 308759 TXXBXTGFSMZBCT-CYBMUJFWSA-N 247.725 4.662 30 50 BJEA Cc1ccc(/N=C/c2ccc(C(C)C)cc2)cc1 2165965 JYGHCJXDIPKUKU-LDADJPATSA-N 237.346 4.869 30 50 BJEA CCC[P+](CCC)(CCC)CCC 59379139 XOGCTUKDUDAZKA-UHFFFAOYSA-N 203.330 4.644 30 50 BJEA CCCCCCCCC(=O)c1ccccc1 2169083 PFUPABFCHVRLLY-UHFFFAOYSA-N 218.340 4.620 30 50 BJEA in-vitro Cc1ccc(/C=N/c2ccc(C)c(Cl)c2)cc1 2171232 BYMDTJKFACBBBD-LICLKQGHSA-N 243.737 4.707 30 50 BJEA Clc1ccc(/N=C/C=C/c2ccccc2)cc1 16998621 ZXZVTWCIZIOXIQ-FZHIPVGDSA-N 241.721 4.756 30 50 BJEA CCCCCCCCC1(C(=O)O)CCCCC1 100248451 DTQQNIGLMGVUCL-UHFFFAOYSA-N 240.387 4.772 30 50 BJEA CCCCCCCCCCCC[n+]1ccccc1 1680863 FFYRIXSGFSWFAQ-UHFFFAOYSA-N 248.434 4.895 30 50 BJEA in-vitro CCCCCCCCCCCC[N+](C)(C)C 1673414 VICYBMUVWHJEFT-UHFFFAOYSA-N 228.444 4.614 30 50 BJEA in-vivo CCCCCCCCc1ccc(C(C)=O)cc1 1673974 GARQDIVXKVBJFP-UHFFFAOYSA-N 232.367 4.792 30 50 BJEA CC(/C=C/C(=O)c1ccccc1)=C\c1ccccc1 5494348 JSFPOCREDUBASC-SQIWNDBBSA-N 248.325 4.529 30 50 BJEA CCCCCCCCCc1ccc(CCO)cc1 100235123 CTTNLEUTBRJTRF-UHFFFAOYSA-N 248.410 4.515 30 50 BJEA CCCCc1ccc(-c2ccc(C#N)cc2)cc1 2135314 PJPLBHHDTUICNN-UHFFFAOYSA-N 235.330 4.568 30 50 BJEA C=C1CC/C=C(/C)CC[C@H]2[C@@H]1CC2(C)C 49586679 NPNUFJAVOOONJE-FGHOCRGKSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CCCCCCCCCCCCC(=O)OCC 86002083 QJYYMNOTJXIOBP-UHFFFAOYSA-N 242.403 4.861 30 50 BJEA in-man [N-]=[N+]=Nc1ccsc1C1SCCCS1 8383149 AUOADECDKHJCTR-UHFFFAOYSA-N 243.382 4.559 30 50 BJEA CC(C)(C)c1ccc(-c2ccccc2C#N)cc1 16947799 HRZWFFZOFDLGMQ-UHFFFAOYSA-N 235.330 4.523 30 50 BJEA Clc1cccc(/N=C/C=C/c2ccccc2)c1 17023784 KAWRHCVFQIILQA-NSYQEJESSA-N 241.721 4.756 30 50 BJEA C#Cc1ccc(C2CCC(CCC)CC2)cc1 32098724 HLUVLSYQSNGSKG-UHFFFAOYSA-N 226.363 4.742 30 50 BJEA in-vitro CCCCCCCCCC(OCC)OCC 1600489 GDDPLWAEEWIQKZ-UHFFFAOYSA-N 230.392 4.526 30 50 BJEA C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@]2(C)C1 49538671 QEBNYNLSCGVZOH-GUTXKFCHSA-N 204.357 4.725 30 50 BJEA endogenous,in-man CCCCCCCCOCCCCCC 2564179 KUTWKGLRMXBROO-UHFFFAOYSA-N 214.393 4.944 30 50 BJEA CCCCCCCCCCc1cccnc1 59075840 NNEYEQMCIJZAOS-UHFFFAOYSA-N 219.372 4.765 30 50 BJEA C=C1CCCC(C)(C)[C@]12CC=C(C)CC2 2386899 WLNGPDPILFYWKF-HNNXBMFYSA-N 204.357 4.869 30 50 BJEA biogenic,in-vitro C=CC[C@H](Nc1cccc(Cl)c1)c1ccco1 308758 TXXBXTGFSMZBCT-ZDUSSCGKSA-N 247.725 4.662 30 50 BJEA Clc1ccc(/N=C/C=C\c2ccccc2)cc1 16998619 ZXZVTWCIZIOXIQ-LUJAEEAZSA-N 241.721 4.756 30 50 BJEA N#Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 34002765 BDRRCKFRNRAPCB-UHFFFAOYSA-N 248.112 4.532 30 50 BJEA in-vitro CCCCCCCCCc1ccccc1O 1847721 SNQQPOLDUKLAAF-UHFFFAOYSA-N 220.356 4.685 30 50 BJEA C=C1N(c2ccccc2)c2ccccc2C1(C)C 5315049 USVYORQGMLXJTN-UHFFFAOYSA-N 235.330 4.630 30 50 BJEA C=C1CC/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C 8234282 NPNUFJAVOOONJE-GFUGXAQUSA-N 204.357 4.725 30 50 BJEA biogenic,in-vitro CCCCCCCCCC(=O)OCCC(C)C 1841324 XDOGFYDZGUDBQY-UHFFFAOYSA-N 242.403 4.716 30 50 BJEA endogenous,in-man CCCCCCCCCCCC(C)(C)[N+](=O)[O-] 3070208 BBWXXIOZKWWNQT-UHFFFAOYSA-N 243.391 4.963 30 50 BJEA N#Cc1sc2ccc3ccccc3c2c1Cl 170399 ZTNQHQXCKYTLGH-UHFFFAOYSA-N 243.718 4.580 30 50 BJEA CCCCCC#C[Si](CC)(CC)CC 169744965 KIKRQMVMQSYDCD-UHFFFAOYSA-N 210.437 4.618 30 50 BJEA CCCCCCCCCc1nc2ccccc2[nH]1 50704687 YECSLYXTXWSKBO-UHFFFAOYSA-N 244.382 4.856 30 50 BJEA in-vitro