smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCC[C@@H](C)CCCCCC(C)C 1955231583 VYJRGZREWHVCFD-CQSZACIVSA-N 196.378 5.195 30 10 AKEE CCCCCCCCC1=CCCCC1 111332429 AHNZGLABLPCXKB-UHFFFAOYSA-N 194.362 5.237 30 10 AKEE CCCCCCCCC[C@H](C)CCC 2564134 BPHJCXVZYVVFBT-CQSZACIVSA-N 198.394 5.563 30 10 AKEE in-vitro CCCCCCC[C@H](C)CCCCC 79316989 SOMJQWRITYTQJL-CQSZACIVSA-N 198.394 5.563 30 10 AKEE C=C(C)CCCCC1=CCCCCC1 2241945320 AEOFVJIZSJAISJ-UHFFFAOYSA-N 192.346 5.013 30 10 AKEE CCCCCCC[C@@H](CC)CCC 82042137 MVVIXMNNJWGWHB-ZDUSSCGKSA-N 184.367 5.173 30 10 AKEE CCCCCCCCCC1CC=CC1 692089421 YRULFDDAYCJLBE-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE C=CCCCC[C@@H](C)CCCC(C)C 2242069000 UMDWSYRRYBASQS-CQSZACIVSA-N 196.378 5.195 30 10 AKEE CCCCCCC[C@H](CC)CCC 82042138 MVVIXMNNJWGWHB-CYBMUJFWSA-N 184.367 5.173 30 10 AKEE C/C=C/CCCCCCCCCCC 70450837 OBDUMNZXAIUUTH-HWKANZROSA-N 196.378 5.483 30 10 AKEE biogenic,in-vitro CCCCCCCCC[C@@H](C)CCC 80398539 BPHJCXVZYVVFBT-AWEZNQCLSA-N 198.394 5.563 30 10 AKEE in-vitro C=C(C)CCCC[C@H](C)CCC(C)C 2241942128 SKGMAIUITIPFEJ-AWEZNQCLSA-N 196.378 5.195 30 10 AKEE C=C(C)CCCCC[C@@H](CC)CCC 1893784790 GBLPLHBZYCAMPL-AWEZNQCLSA-N 196.378 5.339 30 10 AKEE CCCCCCCCCC=C(C)CC 1888066077 OGIBSLRMJNDXDW-UHFFFAOYSA-N 196.378 5.483 30 10 AKEE C=C(C)CCCCCCC(CC)CC 1887766750 RTPUJLILTODTKQ-UHFFFAOYSA-N 196.378 5.339 30 10 AKEE C=C(C)CCCC[C@@H](C)[C@H](C)C(C)C 1889153427 LZSDORRWVQODLJ-ZIAGYGMSSA-N 196.378 5.051 30 10 AKEE C=C(C)CCCCC=C1CCCCC1 2241950397 MUTKFAYCJIEWTH-UHFFFAOYSA-N 192.346 5.013 30 10 AKEE CCCCCCCC(C)(C)CCC 80407155 BXVZPIGCIFJGEI-UHFFFAOYSA-N 184.367 5.173 30 10 AKEE CCCCCCCCCC(C)(C)C 80164878 QDKSGHXRHXVMPF-UHFFFAOYSA-N 184.367 5.173 30 10 AKEE CCCCCCCCC=C(C)CC 1888066288 RODFGTFHVCVUIV-UHFFFAOYSA-N 182.351 5.093 30 10 AKEE CCCCCCCC[C@H]1CCC1(C)C 140113020 WTXKICAJBOMWNF-ZDUSSCGKSA-N 196.378 5.173 30 10 AKEE C=C1C[C@H]1CCCCCCCCCC 1955317316 VBWUEGWVZIOCJH-CQSZACIVSA-N 194.362 5.093 30 10 AKEE CCCCCCCC[C@@H](C)C(C)C 111333710 QSSUTSOGIQHRIU-CYBMUJFWSA-N 184.367 5.029 30 10 AKEE CCCCCCC[C@@H](C)[C@@H](C)CC 78108252 UAMWGOKFGVUDRS-QWHCGFSZSA-N 184.367 5.029 30 10 AKEE C=CCC[C@H](C)C[C@H](CC)CCCC 1955221029 QIBOIJQCYVHPEF-UONOGXRCSA-N 196.378 5.195 30 10 AKEE C=C1CCCCCCCCCCCC1 137673342 OTAPBTFBCATQLR-UHFFFAOYSA-N 194.362 5.237 30 10 AKEE CCCCCCCCC[C@H](C)CC 2558980 GRJUENNHVNYCHD-CYBMUJFWSA-N 184.367 5.173 30 10 AKEE endogenous,in-man C=CCC[C@H](C)C[C@@H](CC)CCCC 1955221027 QIBOIJQCYVHPEF-KBPBESRZSA-N 196.378 5.195 30 10 AKEE CCCCCCC=CCCCCCC 2053466871 UBDIXSAEHLOROW-UHFFFAOYSA-N 196.378 5.483 30 10 AKEE CCCCCCCCC[C@H]1C=CCC1 197808517 PZSIFGPKDWLPFF-AWEZNQCLSA-N 194.362 5.093 30 10 AKEE C=C(C)CCCCCC1CCCCC1 2241946841 SGLUTKMRVRMOAZ-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE CCCC/C=C/CCCCCCCC 111341550 SNIFAVVHRQZYGO-PKNBQFBNSA-N 196.378 5.483 30 10 AKEE C=CC[C@H](C)CCCCCCCCC 60054145 JXTFPQLKTSVNPA-AWEZNQCLSA-N 196.378 5.339 30 10 AKEE C=CC1(CCCCCCCC)CCC1 1956547242 OTWMCMDETXBLSN-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE CCCCCCC[C@@H](C)CC(C)C 78763740 WMZNFELFMFOGCC-CYBMUJFWSA-N 184.367 5.029 30 10 AKEE C=C(C)CCCCC1CCCCCC1 2241945385 BWHLVBXWHVJLNF-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE C=C(C)CCCCC[C@@H](C)C(C)(C)C 2241941912 LWEFOWBLROACFH-CYBMUJFWSA-N 196.378 5.195 30 10 AKEE CCCCCCCCC[C@@H]1C=CCC1 197808528 PZSIFGPKDWLPFF-CQSZACIVSA-N 194.362 5.093 30 10 AKEE CCCCCCC[C@@H](C)[C@H](C)CC 78108255 UAMWGOKFGVUDRS-CHWSQXEVSA-N 184.367 5.029 30 10 AKEE CCCCCCCCCCC=C(C)C 140802088 WEAYQLYOQCBJMY-UHFFFAOYSA-N 196.378 5.483 30 10 AKEE C=CCC[C@H](C)CCCCCC(C)C 1955231582 VYJRGZREWHVCFD-AWEZNQCLSA-N 196.378 5.195 30 10 AKEE CCCCCCCCC[C@@H](C)CC 86050511 GRJUENNHVNYCHD-ZDUSSCGKSA-N 184.367 5.173 30 10 AKEE endogenous,in-man CCCCCCCC[C@@H](C)CCCC 111337132 NFWBQMAWXUZCRJ-AWEZNQCLSA-N 198.394 5.563 30 10 AKEE C=C(C)CCCCC[C@H](C)C(C)(C)C 2241941913 LWEFOWBLROACFH-ZDUSSCGKSA-N 196.378 5.195 30 10 AKEE CCCCCCC[C@@H]1C=CCCCC1 1925878354 AGIOGEPGJHRZBV-CQSZACIVSA-N 194.362 5.093 30 10 AKEE CCCCCCCC[C@H]1C=CCCC1 80389638 YZWGYSTVNHGSJX-AWEZNQCLSA-N 194.362 5.093 30 10 AKEE CCCCCCCC[C@@H]1CCC1(C)C 135872244 WTXKICAJBOMWNF-CYBMUJFWSA-N 196.378 5.173 30 10 AKEE C=CCCCCC[C@@H](C)CC(C)(C)C 1885310528 VYYPWJOWFXAAEI-CYBMUJFWSA-N 196.378 5.195 30 10 AKEE C=CCCCC(C)(CC)CCCC=C 689706266 ROFKFYCGBLTAMZ-UHFFFAOYSA-N 194.362 5.115 30 10 AKEE C=CCC(CCCCC)CCCCC 67732026 WQUMKEFHQBFTGE-UHFFFAOYSA-N 196.378 5.339 30 10 AKEE C=C=CCCCCCCCCCCC 101644424 UHNJMDOYEALBCW-UHFFFAOYSA-N 194.362 5.248 30 10 AKEE CCCCCCCCCC1CCCC1 79227490 GDCYEUOAZVKNHT-UHFFFAOYSA-N 196.378 5.317 30 10 AKEE CCCCCCCC/C=C(/C)C(C)C 78165873 VHLOJMKUCZZJEL-OWBHPGMISA-N 196.378 5.339 30 10 AKEE C=CCC[C@@H](C)C[C@@H](C)CC(C)(C)C 1955235636 LBENQWXCTIPGQY-CHWSQXEVSA-N 196.378 5.051 30 10 AKEE CCCCCCC[C@H](C)[C@@H](C)CC 78108253 UAMWGOKFGVUDRS-STQMWFEESA-N 184.367 5.029 30 10 AKEE C=C(C)CC/C=C(/C)CCC=C(C)C 79469074 MXCNYKNYSNAEPA-UVTDQMKNSA-N 192.346 5.035 30 10 AKEE CCCCCCC[C@H](C)[C@H](C)CC 78108257 UAMWGOKFGVUDRS-OLZOCXBDSA-N 184.367 5.029 30 10 AKEE C=C(C)CC/C=C(\C)CCC=C(C)C 79469078 MXCNYKNYSNAEPA-GXDHUFHOSA-N 192.346 5.035 30 10 AKEE C=CCC[C@@H](C)C[C@@H](CC)CCCC 1955221028 QIBOIJQCYVHPEF-KGLIPLIRSA-N 196.378 5.195 30 10 AKEE C=C1C[C@@H]1CCCCCCCCCC 1955317315 VBWUEGWVZIOCJH-AWEZNQCLSA-N 194.362 5.093 30 10 AKEE CCCCCCC[C@H](C)CCCC 86050515 NVINYZLICSJRSI-CYBMUJFWSA-N 184.367 5.173 30 10 AKEE C=CCCCC/C=C\CCCCCC 100165434 FAQAIHMZMAIJCR-YPKPFQOOSA-N 194.362 5.259 30 10 AKEE CCCCCCCCC(CC)CC 101678308 NJDOLAPZCLPAHZ-UHFFFAOYSA-N 184.367 5.173 30 10 AKEE C=CCCCCCC1(C)CCCCC1 1885311061 ZIQFPYRSMKEYKL-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE C=C(C)CCCCCC1(C)CCCC1 2241946782 QSPIVACXJIENEI-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE C=CCC(CC=C)CCCCCCC 1888195287 JUITYXOLONLOJW-UHFFFAOYSA-N 194.362 5.115 30 10 AKEE C=CCC[C@H](C)CCCCCCCC 1955219165 BGJVAQBKBPKKFK-AWEZNQCLSA-N 196.378 5.339 30 10 AKEE C=C(CC)CCCCCCCCC 59186212 YCBLKDNRZCCDSI-UHFFFAOYSA-N 182.351 5.093 30 10 AKEE CCCCCCCCC(C)(C)CC 111333705 OCXNLUFNCUMHLN-UHFFFAOYSA-N 184.367 5.173 30 10 AKEE C=C(C)CCCCCCCC(C)(C)C 2241946260 DRHDGFGHLBQJLA-UHFFFAOYSA-N 196.378 5.339 30 10 AKEE C=CCC[C@@H](C)C[C@H](CC)CCCC 1955221030 QIBOIJQCYVHPEF-ZIAGYGMSSA-N 196.378 5.195 30 10 AKEE C/C=C\CCCCCCCCCC 111334692 XWVHBWQEYOROBE-HYXAFXHYSA-N 182.351 5.093 30 10 AKEE CCCCCCC[C@@H](C)CCCCC 79316985 SOMJQWRITYTQJL-AWEZNQCLSA-N 198.394 5.563 30 10 AKEE CCCCCCCCCC=C(C)C 79781359 NBFZWOUNUXKZOR-UHFFFAOYSA-N 182.351 5.093 30 10 AKEE C=C(CC)CCCC(C(C)C)C(C)C 1887929931 FQVAAMKCMRVILB-UHFFFAOYSA-N 196.378 5.051 30 10 AKEE C=C(C)CCCCC[C@H](C)CC(C)C 2241946601 LSXOXHXNTBWQLD-AWEZNQCLSA-N 196.378 5.195 30 10 AKEE CCCCCCC[C@@H](C)CCCC 86050513 NVINYZLICSJRSI-ZDUSSCGKSA-N 184.367 5.173 30 10 AKEE CCCCCCCC[C@@H]1C=CCCC1 80389643 YZWGYSTVNHGSJX-CQSZACIVSA-N 194.362 5.093 30 10 AKEE C=CCCCCC[C@H](C)CC(C)(C)C 1885310530 VYYPWJOWFXAAEI-ZDUSSCGKSA-N 196.378 5.195 30 10 AKEE C=C(C)CCCCCC(C)(C)C(C)C 2241941801 IBTFXPRNWNAWFU-UHFFFAOYSA-N 196.378 5.195 30 10 AKEE CCCCCCCCC[C@@H]1CC1(C)C 140751004 PMTRHHGOQMLDQB-CYBMUJFWSA-N 196.378 5.173 30 10 AKEE C=CCCCCCCCCCC(C)C 60083673 CGTFBJFGUMYIMN-UHFFFAOYSA-N 196.378 5.339 30 10 AKEE CCCCCCC[C@H](C)CC(C)C 70454511 WMZNFELFMFOGCC-ZDUSSCGKSA-N 184.367 5.029 30 10 AKEE biogenic,in-vitro C=C(C)CCCC[C@H](C)[C@H](C)C(C)C 1889153426 LZSDORRWVQODLJ-UONOGXRCSA-N 196.378 5.051 30 10 AKEE C=CCCCC[C@H](C)CCCC(C)C 2242068999 UMDWSYRRYBASQS-AWEZNQCLSA-N 196.378 5.195 30 10 AKEE C/C=C/CCCCCCCCCC 111334694 XWVHBWQEYOROBE-HWKANZROSA-N 182.351 5.093 30 10 AKEE in-vitro C=CCC[C@@H](C)C[C@H](C)CC(C)(C)C 1955235637 LBENQWXCTIPGQY-OLZOCXBDSA-N 196.378 5.051 30 10 AKEE C=CCCCCC1=CCCCCCC1 1885298824 PJBXXZOOJWFAEI-UHFFFAOYSA-N 192.346 5.013 30 10 AKEE C=CCCCCCC1CCCCCC1 1888297977 IQNIQDXKXHSEEW-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE CCCCCCCC[C@H](C)CCCC 111337134 NFWBQMAWXUZCRJ-CQSZACIVSA-N 198.394 5.563 30 10 AKEE C=CCCCCCC(C(C)C)C(C)C 1887876142 QSOZCBSZVSCWMQ-UHFFFAOYSA-N 196.378 5.051 30 10 AKEE CCCCCCCC[C@H](C)C(C)C 111333713 QSSUTSOGIQHRIU-ZDUSSCGKSA-N 184.367 5.029 30 10 AKEE C=C/C=C\CCCCCCCCCC 80530559 LRIUTQPZISVIHK-ALCCZGGFSA-N 194.362 5.259 30 10 AKEE CCCCCCCCC(C)=C(C)C 137815421 LZARKTKSZVYIEM-UHFFFAOYSA-N 182.351 5.093 30 10 AKEE C=C1CC(CCCCCCCCC)C1 1885762456 ZRIRSGITGSRGSL-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE CCCCCCCC=C1CCCCC1 140647875 RMUOVTWKASVDFT-UHFFFAOYSA-N 194.362 5.237 30 10 AKEE CCCCCCCCC[C@H]1CC1(C)C 140751170 PMTRHHGOQMLDQB-ZDUSSCGKSA-N 196.378 5.173 30 10 AKEE CCCCCCCCCC(C)=C(C)C 164519039 HDRUVNHHTMPSCW-UHFFFAOYSA-N 196.378 5.483 30 10 AKEE CCCCCCCC(C)(CC)CC 100067467 XIVQUUGRQDHITC-UHFFFAOYSA-N 184.367 5.173 30 10 AKEE C=CCCCCCCC1CCCCC1 1962712200 JAFNLTZSBSDFPV-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE C=CC[C@@H](C)CCCCCCCCC 60054147 JXTFPQLKTSVNPA-CQSZACIVSA-N 196.378 5.339 30 10 AKEE C=C(C)CCCCC[C@H](CC)CCC 1893784791 GBLPLHBZYCAMPL-CQSZACIVSA-N 196.378 5.339 30 10 AKEE C=C(C)CCCCCCC1CCCC1 146925242 GFZOSOWVVBZCLW-UHFFFAOYSA-N 194.362 5.093 30 10 AKEE CC=CCCCCCCCCCCC 1962712308 OBDUMNZXAIUUTH-UHFFFAOYSA-N 196.378 5.483 30 10 AKEE C=C(F)CCCCCCCCCC 59057972 GSTIDPNZMRVUSM-UHFFFAOYSA-N 186.314 5.000 30 10 AKEE C=CCC[C@H](C)C[C@@H](C)CC(C)(C)C 1955235638 LBENQWXCTIPGQY-QWHCGFSZSA-N 196.378 5.051 30 10 AKEE C=CCC[C@H](C)C[C@H](C)CC(C)(C)C 1955235639 LBENQWXCTIPGQY-STQMWFEESA-N 196.378 5.051 30 10 AKEE [CH2-]CCCCCCCCCCCCC 59436696 QWPHTPWDVOOZKH-UHFFFAOYSA-N 197.386 5.522 30 10 AKEE [CH2]CCCCCCCCCCCCC 112932338 GHYJHZQFXONUDK-UHFFFAOYSA-N 197.386 5.522 30 10 AKEE C=C(C)CCCC[C@@H](C)CCC(C)C 2241942129 SKGMAIUITIPFEJ-CQSZACIVSA-N 196.378 5.195 30 10 AKEE CCCCCCCCCC1=CCCC1 113027477 YZFLYOXASNUCLE-UHFFFAOYSA-N 194.362 5.237 30 10 AKEE C=CCC[C@@H](C)CCCCCCCC 1955219166 BGJVAQBKBPKKFK-CQSZACIVSA-N 196.378 5.339 30 10 AKEE C=CC=CCCCCCCCCCC 1911697110 LRIUTQPZISVIHK-UHFFFAOYSA-N 194.362 5.259 30 10 AKEE CCCCCCC[C@H]1C=CCCCC1 1925878353 AGIOGEPGJHRZBV-AWEZNQCLSA-N 194.362 5.093 30 10 AKEE C=C(C)CCCCCCC(C)(C)CC 2241941687 DQOYLFQNLWVBJS-UHFFFAOYSA-N 196.378 5.339 30 10 AKEE C=C(C)CCCC[C@H](C)[C@@H](C)C(C)C 1889153421 LZSDORRWVQODLJ-KBPBESRZSA-N 196.378 5.051 30 10 AKEE C=C(C)CCCCC[C@@H](C)CC(C)C 2241946602 LSXOXHXNTBWQLD-CQSZACIVSA-N 196.378 5.195 30 10 AKEE C=C(C)CCCC[C@@H](C)[C@@H](C)C(C)C 1889153425 LZSDORRWVQODLJ-KGLIPLIRSA-N 196.378 5.051 30 10 AKEE