smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC=CSS[C@H](CC)SC=CC 2356438927 YFTPKQUIYROJDX-SECBINFHSA-N 220.428 4.904 50 1 BJGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC=O 2356515759 YPYVZLYWWKSNJA-BFYDXBDKSA-N 246.394 4.540 50 1 BJGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1C=CC=O 2356515761 YPYVZLYWWKSNJA-UXLLHSPISA-N 246.394 4.540 50 1 BJGF [C-]#[N+][C@]1(C)CC[C@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]21 85637101 KMGPOQZVASURGY-FXUDXRNXSA-N 231.383 4.703 50 1 BJGF CCc1[nH]c2ccc([C@@H](C)CC)cc2c1CCl 587638250 DRKSFRTVBRXETE-JTQLQIEISA-N 249.785 4.983 50 1 BJGF C=C(C/C=C/C(C)(C)OO)[C@H]1CC=C(C)CC1 238785631 JQADOPUHAXVKDU-GJIAFCOMSA-N 236.355 4.504 50 1 BJGF [C-]#[N+][C@]12C=C(C(C)C)CC[C@]1(C)CCC[C@@H]2C 138098580 VFPFXQGCKCYVOC-BPUTZDHNSA-N 231.383 4.847 50 1 BJGF [C-]#[N+][C@H]1[C@H](C(C)C)CC[C@@]2(C)CCCC(=C)[C@H]12 137087469 NGARBJVRZHLZOO-XUWVNRHRSA-N 231.383 4.703 50 1 BJGF CC[C@@H](C)c1ccc2[nH]c(CCCl)c(C)c2c1 587639254 QKQJBMOOLQOLJL-SNVBAGLBSA-N 249.785 4.771 50 1 BJGF CCC[C@H](C)C[C@H](C)C[C@@H](C)C=C(C)C=O 2356460035 HRYWLSLFUYLTSR-MELADBBJSA-N 224.388 4.620 50 1 BJGF CCC[C@H](C)C[C@H](C)C[C@H](C)C=C(C)C=O 2356460034 HRYWLSLFUYLTSR-IHRRRGAJSA-N 224.388 4.620 50 1 BJGF CC[C@H](C)c1ccc2[nH]c(C)c(CCCl)c2c1 587639180 OTIGILZGFYFCAK-JTQLQIEISA-N 249.785 4.771 50 1 BJGF CC[C@H](C)c1ccc2[nH]c(CCCl)c(C)c2c1 587639253 QKQJBMOOLQOLJL-JTQLQIEISA-N 249.785 4.771 50 1 BJGF C=C(CC[C@H](OO)C(=C)C)[C@@H]1CC=C(C)CC1 2356393967 ZDRRMRCNFUEBHN-CABCVRRESA-N 236.355 4.504 50 1 BJGF CCc1[nH]c2ccc([C@H](C)CC)cc2c1CCl 587638255 DRKSFRTVBRXETE-SNVBAGLBSA-N 249.785 4.983 50 1 BJGF CC(C)=CCC[C@@](C)(N=C=O)[C@H]1CC=C(C)CC1 14559079 FYJDWZLUQLPLNO-JKSUJKDBSA-N 247.382 4.574 50 1 BJGF biogenic [C-]#[N+][C@@H]1CC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@]21C3 473124837 PSBRPKOFUPGRBE-XNISGKROSA-N 231.383 4.681 50 1 BJGF [C-]#[N+][C@]1(C)CCC[C@]2(C)CC[C@H]3[C@@H]([C@H]21)C3(C)C 238779093 HFDQHJBHZWATPA-QZPUYBJASA-N 231.383 4.537 50 1 BJGF CC=CS[C@H](CC)SSCCC 2356285706 HWAMRUBZEUCVAJ-VIFPVBQESA-N 222.444 4.781 50 1 BJGF [C-]#[N+][C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C)CC[C@@H]21 140177522 KMGPOQZVASURGY-YHUYYLMFSA-N 231.383 4.703 50 1 BJGF CC[C@@H](C)c1ccc2[nH]c(CCl)c(C)c2c1 587639522 YUSXKZWYKYJSIJ-SECBINFHSA-N 235.758 4.729 50 1 BJGF CCCCCCCCCC/C=C/C=C/C=O 102186446 WJGSBYJVUWVJLB-LDHFCIDVSA-N 222.372 4.829 50 1 BJGF CC(C)=CC/C=C(\C)CCC/C(C)=C/C=O 213101812 GBXIDVVXUPAYCT-FVXNJELISA-N 220.356 4.605 50 1 BJGF CCCCCCCCCCC=CC=CC=O 2356734171 WJGSBYJVUWVJLB-UHFFFAOYSA-N 222.372 4.829 50 1 BJGF CCC[C@H](C)C[C@@H](C)C[C@@H](C)C=C(C)C=O 2356460033 HRYWLSLFUYLTSR-BFHYXJOUSA-N 224.388 4.620 50 1 BJGF CC(N=Nc1ccccc1)=C(C#N)c1ccccc1 2356325495 YAMVMQFVDOGACL-UHFFFAOYSA-N 247.301 4.725 50 1 BJGF C=CC(C)=CC=C[C@@](C)(CCC=C(C)C)OO 2356469033 ZDHQHGFAUODBTN-OAHLLOKOSA-N 236.355 4.670 50 1 BJGF C=C(Cl)/C(=C\Cl)CC[C@@H](Cl)C(C)C 1856097 LRKRTWUQVNVKCD-ABRRARGCSA-N 241.589 4.905 50 1 BJGF C=C1C=CC(C)(C)CCCC(=C)[C@@H](OO)CC1 2356747075 NVVYRRHQKSVSBM-AWEZNQCLSA-N 236.355 4.504 50 1 BJGF CCCCCCCCCC(=O)[C@H](Cl)CC 73156089 FTNVDQYRTRYRKR-GFCCVEGCSA-N 232.795 4.714 50 1 BJGF C/C=C/SS[C@@H](CC)SCCC 14679960 ZJSMHYXMALNRQK-QRJSTWQJSA-N 222.444 4.781 50 1 BJGF endogenous,in-man CC1=CCC(C)(C)C=C[C@@H](OO)C(C)=CCC1 2356406968 MMMUNNUIKCPGAL-CQSZACIVSA-N 236.355 4.504 50 1 BJGF C/C=C\SSSSCCC 33951649 RKTJCWCBNXCDDQ-HYXAFXHYSA-N 212.430 4.608 50 1 BJGF biogenic,in-vitro CCc1c(CCl)[nH]c2ccc([C@H](C)CC)cc12 587639198 PCPXILOROWWJGY-SNVBAGLBSA-N 249.785 4.983 50 1 BJGF [C-]#[N+]CC1=C[C@@H]2[C@@H](C(C)C)CC[C@]2(C)CCC1 143712679 LVDCXPXWXBWIPP-OAGGEKHMSA-N 231.383 4.704 50 1 BJGF C=CC(C)=CC=C[C@@](C)(CCCC(=C)C)OO 2356680826 VVMQCFVZYBWUDU-OAHLLOKOSA-N 236.355 4.670 50 1 BJGF [C-]#[N+][C@]1(C)CCC[C@]2(C)CC[C@H](C(=C)C)C[C@H]21 137778682 UVNVHUORDFBKKR-ZJIFWQFVSA-N 231.383 4.847 50 1 BJGF CC[C@H](C)c1ccc2[nH]c(C)c(CCl)c2c1 587639301 QWTKGEDDQNONJG-VIFPVBQESA-N 235.758 4.729 50 1 BJGF C=C/C(C)=C/C=C/[C@](C)(CCCC(=C)C)OO 238758512 VVMQCFVZYBWUDU-RZWNWLPBSA-N 236.355 4.670 50 1 BJGF CC(C)=CCCC(C)=CCC(C=O)=C(C)C 2356527920 LFXJCPZNLIENPV-UHFFFAOYSA-N 220.356 4.605 50 1 BJGF [C-]#[N+][C@@]12C=C(C(C)C)CC[C@@]1(C)CCC[C@H]2C 140302565 VFPFXQGCKCYVOC-FVQBIDKESA-N 231.383 4.847 50 1 BJGF [C-]#[N+][C@@H](C(C)C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]12 238769508 WSEYKSXIPMTRNR-FZKCQIBNSA-N 231.383 4.703 50 1 BJGF [C-]#[N+]C1=CC(C)(C)[C@@H]2CC[C@@]3(C)CCC[C@@]12C3 473124686 OAWMBCXCDRYTHQ-MAZHCROVSA-N 229.367 4.806 50 1 BJGF C/C=C\S[C@H](CC)SS/C=C/C 14679899 YFTPKQUIYROJDX-YBPXCICCSA-N 220.428 4.904 50 1 BJGF endogenous,in-man CCCCCCCC[P@](=O)(F)OC(C)C 58583813 GLHLEAFTUHVDCD-OAHLLOKOSA-N 238.283 4.935 50 1 BJGF in-vivo CC=CSS[C@H](CC)SCCC 2356285923 ZJSMHYXMALNRQK-SECBINFHSA-N 222.444 4.781 50 1 BJGF CCCSS[C@H](CC)SCCC 14680373 NPIXBDUKSDQMKL-SECBINFHSA-N 224.460 4.657 50 1 BJGF endogenous,in-man CCc1c(CCl)[nH]c2ccc([C@@H](C)CC)cc12 587639196 PCPXILOROWWJGY-JTQLQIEISA-N 249.785 4.983 50 1 BJGF CC(C)=CCC/C(C)=C/CC(C=O)=C(C)C 238768229 LFXJCPZNLIENPV-NTEUORMPSA-N 220.356 4.605 50 1 BJGF CC=CS[C@@H](CC)SSCCC 2356285705 HWAMRUBZEUCVAJ-SECBINFHSA-N 222.444 4.781 50 1 BJGF [C-]#[N+]C(C)(C)[C@@H]1C=C2[C@@H](C)CCC[C@]2(C)CC1 145339287 HTBZIWZXLYGDQY-HEHGZKQESA-N 231.383 4.847 50 1 BJGF CCC[C@H](C)C[C@@H](C)C[C@H](C)C=C(C)C=O 2356460036 HRYWLSLFUYLTSR-MJBXVCDLSA-N 224.388 4.620 50 1 BJGF C=C(Cl)C(=C)CC[C@H](Cl)C(C)(C)Cl 1856153 DMHZLBNRKGXNIJ-VIFPVBQESA-N 241.589 4.700 50 1 BJGF C/C=C\S[C@@H](CC)SS/C=C/C 14679897 YFTPKQUIYROJDX-FYQBIEKQSA-N 220.428 4.904 50 1 BJGF endogenous,in-man C=CCCCCCCCCCCC=CC=O 2356328764 GNRUODIJARTZQU-UHFFFAOYSA-N 222.372 4.829 50 1 BJGF C=C(/C=C/C=O)CCCCCCCCCC 111477698 STNNDCBSPFQUIQ-ACCUITESSA-N 222.372 4.829 50 1 BJGF C=C(Cl)C(=C)CC[C@@H](Cl)C(C)(C)Cl 73409908 DMHZLBNRKGXNIJ-SECBINFHSA-N 241.589 4.700 50 1 BJGF C/C=C/S[C@@H](CC)SSCCC 14680306 HWAMRUBZEUCVAJ-ILFKPUCNSA-N 222.444 4.781 50 1 BJGF endogenous,in-man [C-]#[N+][C@@H]1[C@@H](C)CC[C@@]12C=C(C(C)C)CC[C@@H]2C 137584458 CCNJROSXBCZDQI-UGQVUOCMSA-N 231.383 4.703 50 1 BJGF CC[C@H](C=CC=O)CC=C(C)CCC=C(C)C 2356766416 FKDMTOCPIDCTDG-MRXNPFEDSA-N 234.383 4.851 50 1 BJGF C/C=C(/SC)SS/C(=C/C)SC 238767763 YVAPQKCVVSHDTB-CGXWXWIYSA-N 238.468 4.816 50 1 BJGF CC(C)=CCC=C(C)CCCC(C)=CC=O 2356603589 GBXIDVVXUPAYCT-UHFFFAOYSA-N 220.356 4.605 50 1 BJGF C/C=C/S[C@H](CC)SSCCC 14680304 HWAMRUBZEUCVAJ-IYNCYZAOSA-N 222.444 4.781 50 1 BJGF endogenous,in-man CCC=CC=CC=CC=CCCCC=CC=O 2356389343 RRMJRBBALBPFJI-UHFFFAOYSA-N 230.351 4.547 50 1 BJGF C=CCSSSSSCC=C 15122083 CPDTWYIIHJBBCB-UHFFFAOYSA-N 242.481 4.684 50 1 BJGF biogenic,in-man CC(C)=CCC[C@](C)(N=C=O)[C@H]1CC=C(C)CC1 14559082 FYJDWZLUQLPLNO-HOTGVXAUSA-N 247.382 4.574 50 1 BJGF biogenic C=C1C=CC(C)(C)CCCC(=C)[C@H](OO)CC1 2356747076 NVVYRRHQKSVSBM-CQSZACIVSA-N 236.355 4.504 50 1 BJGF CCCCCCCCCC/C=C/C=C\C=O 86040331 WJGSBYJVUWVJLB-WCYNZMGESA-N 222.372 4.829 50 1 BJGF endogenous,in-man C=C1/C=C\C(C)(C)CCCC(=C)[C@H](OO)CC1 238767573 NVVYRRHQKSVSBM-RBJHHQRMSA-N 236.355 4.504 50 1 BJGF CC(C)CCCCCCCCC/C=C/C=O 34485269 XCQVBFWYULNOQE-ZRDIBKRKSA-N 224.388 4.908 50 1 BJGF in-vitro CCCCCCCCCC/C=C\C=C\C=O 111477705 WJGSBYJVUWVJLB-RCWDKCQFSA-N 222.372 4.829 50 1 BJGF CC=CSS[C@@H](CC)SCCC 2356285924 ZJSMHYXMALNRQK-VIFPVBQESA-N 222.444 4.781 50 1 BJGF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1C=CC=O 2356515760 YPYVZLYWWKSNJA-INMHGKMJSA-N 246.394 4.540 50 1 BJGF [C-]#[N+][C@@]1(C)CCC(C(C)C)=C[C@H]2[C@@H](C)CC[C@@H]21 137296922 LMXAELZMLANKHX-TUUVXOQKSA-N 231.383 4.703 50 1 BJGF C/C1=C/CC(C)(C)/C=C/[C@@H](OO)/C(C)=C\CC1 85872107 MMMUNNUIKCPGAL-INSYJZFBSA-N 236.355 4.504 50 1 BJGF endogenous,in-man CC(C)=CCCC1=CCSSSC1 13463097 SKNZXXPBLPEMIO-UHFFFAOYSA-N 232.439 4.702 50 1 BJGF in-man C=C(/C=C\C=O)CCCCCCCCCC 86051010 STNNDCBSPFQUIQ-QBFSEMIESA-N 222.372 4.829 50 1 BJGF endogenous,in-man CC[C@@H](C)c1ccc2[nH]c(C)c(CCl)c2c1 587639300 QWTKGEDDQNONJG-SECBINFHSA-N 235.758 4.729 50 1 BJGF [C-]#[N+][C@@H]1CCC(C)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C 473121862 HXCRPJICJKTMKQ-KLHDSHLOSA-N 231.383 4.703 50 1 BJGF [C-]#[N+][C@@]1(C)CCC(C(C)C)=C[C@H]2[C@@H]1CC[C@H]2C 140325200 LMXAELZMLANKHX-OJLVUWQFSA-N 231.383 4.703 50 1 BJGF C/C=C(/SC)SS/C(=C\C)SC 238787450 YVAPQKCVVSHDTB-SFECMWDFSA-N 238.468 4.816 50 1 BJGF CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C=O 36449212 HRYWLSLFUYLTSR-GHJWDUABSA-N 224.388 4.620 50 1 BJGF C=C(CC[C@@H](OO)C(=C)C)[C@@H]1CC=C(C)CC1 2356393968 ZDRRMRCNFUEBHN-HUUCEWRRSA-N 236.355 4.504 50 1 BJGF CCCCCCCCCC(=O)[C@@H](Cl)CC 73156093 FTNVDQYRTRYRKR-LBPRGKRZSA-N 232.795 4.714 50 1 BJGF C/C1=C/CC(C)(C)/C=C/[C@H](OO)/C(C)=C\CC1 85872105 MMMUNNUIKCPGAL-WUDROZNXSA-N 236.355 4.504 50 1 BJGF endogenous,in-man CCCSS[C@@H](CC)SCCC 14680372 NPIXBDUKSDQMKL-VIFPVBQESA-N 224.460 4.657 50 1 BJGF endogenous,in-man C/C=C/SS[C@H](CC)SCCC 14679958 ZJSMHYXMALNRQK-WHXYTISESA-N 222.444 4.781 50 1 BJGF endogenous,in-man C/C=C/SS[C@@H](CC)S/C=C/C 33838338 YFTPKQUIYROJDX-KHLWMFKJSA-N 220.428 4.904 50 1 BJGF C=C/C(C)=C\C=C\[C@](C)(CCC=C(C)C)OO 59299597 ZDHQHGFAUODBTN-QMNYXVAKSA-N 236.355 4.670 50 1 BJGF CC(C)=CCC[C@@](C)(N=C=O)[C@@H]1CC=C(C)CC1 14559084 FYJDWZLUQLPLNO-HZPDHXFCSA-N 247.382 4.574 50 1 BJGF biogenic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biogenic,in-vitro CC[C@@H](C)c1ccc2[nH]c(C)c(CCCl)c2c1 587639185 OTIGILZGFYFCAK-SNVBAGLBSA-N 249.785 4.771 50 1 BJGF CC(C)=CCC[C@](C)(N=C=O)[C@@H]1CC=C(C)CC1 14559086 FYJDWZLUQLPLNO-CVEARBPZSA-N 247.382 4.574 50 1 BJGF biogenic [C-]#[N+][C@H]1[C@H](C(=C)C)CC[C@@]2(C)CCC[C@@H](C)[C@H]12 85636917 GENYSLRBRFXSJH-DGADGQDISA-N 231.383 4.703 50 1 BJGF C/C=C(\SC)SS/C(=C/C)SC 238780327 YVAPQKCVVSHDTB-KQQUZDAGSA-N 238.468 4.816 50 1 BJGF C=C/C(C)=C/C=C/[C@](C)(CCC=C(C)C)OO 136917276 ZDHQHGFAUODBTN-RZWNWLPBSA-N 236.355 4.670 50 1 BJGF C=C(Cl)/C(=C\Cl)CC[C@H](Cl)C(C)C 1856100 LRKRTWUQVNVKCD-MBACFSSFSA-N 241.589 4.905 50 1 BJGF C=CC(C)=CC=C[C@](C)(CCCC(=C)C)OO 2356680825 VVMQCFVZYBWUDU-HNNXBMFYSA-N 236.355 4.670 50 1 BJGF CC=CSS[C@@H](CC)SC=CC 2356438928 YFTPKQUIYROJDX-VIFPVBQESA-N 220.428 4.904 50 1 BJGF C=C(C)[C@H](CCC(=C)[C@H]1CC=C(C)CC1)OO 238788535 ZDRRMRCNFUEBHN-GJZGRUSLSA-N 236.355 4.504 50 1 BJGF CC[C@H](C)c1ccc2[nH]c(CCl)c(C)c2c1 587639523 YUSXKZWYKYJSIJ-VIFPVBQESA-N 235.758 4.729 50 1 BJGF CC/C=C/C=C/C=C/C=C/CCC/C=C/C=O 238778408 RRMJRBBALBPFJI-KVDXTQEMSA-N 230.351 4.547 50 1 BJGF [C-]#[N+][C@@]1(C)CCC[C@@]2(C)CC[C@@H]3[C@H]([C@@H]21)C3(C)C 145577310 HFDQHJBHZWATPA-KLUNEYRZSA-N 231.383 4.537 50 1 BJGF CCCCCCCC[P@@](=O)(F)OC(C)C 64373234 GLHLEAFTUHVDCD-HNNXBMFYSA-N 238.283 4.935 50 1 BJGF in-vivo CC1=C(/C=C/C(C)=C\C=C\C=O)C(C)(C)CCC1 39077372 KVUQHDFCCNKQPV-DGMOQWLZSA-N 244.378 4.771 50 1 BJGF [C-]#[N+]C(C)(C)[C@@H]1C=C2[C@@H](C)CCC[C@@]2(C)CC1 238733760 HTBZIWZXLYGDQY-XEZPLFJOSA-N 231.383 4.847 50 1 BJGF C=C(C=CC=O)CCCCCCCCCC 2356419441 STNNDCBSPFQUIQ-UHFFFAOYSA-N 222.372 4.829 50 1 BJGF [C-]#[N+][C@H]1[C@@H](C(C)C)CC[C@H](C)[C@]12C=C(C)CC2 140837199 CLJZNXABBGEKKI-FZKCQIBNSA-N 231.383 4.703 50 1 BJGF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC=O 2356515762 YPYVZLYWWKSNJA-ZMSDIMECSA-N 246.394 4.540 50 1 BJGF CC[C@@H](C=CC=O)CC=C(C)CCC=C(C)C 2356766415 FKDMTOCPIDCTDG-INIZCTEOSA-N 234.383 4.851 50 1 BJGF C=C(CC[C@@H](OO)C(=C)C)[C@H]1CC=C(C)CC1 2356393969 ZDRRMRCNFUEBHN-LSDHHAIUSA-N 236.355 4.504 50 1 BJGF C=C(CC=CC(C)(C)OO)[C@@H]1CC=C(C)CC1 2356574004 JQADOPUHAXVKDU-CQSZACIVSA-N 236.355 4.504 50 1 BJGF CC1=CCC(C)(C)C=C[C@H](OO)C(C)=CCC1 2356406967 MMMUNNUIKCPGAL-AWEZNQCLSA-N 236.355 4.504 50 1 BJGF