smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=CCc1ccc(-c2ccccc2)cc1 71795149 HJQPEDHRZNHTCW-UHFFFAOYSA-N 194.277 4.082 30 40 AIEB CCCCCCCCCCC[C@@H](C)N 1687258 WCLHZVGJULAEJH-CYBMUJFWSA-N 199.382 4.255 30 40 AIEB C=CC/C(=C/CCC)CCC 1765434 HEOASUVCRLYIPS-KHPPLWFESA-N 152.281 4.089 30 40 AIEB C=C(C)CCC(C)(C)c1ccccc1 95902258 GNXVQSCMLLSJEU-UHFFFAOYSA-N 188.314 4.321 30 40 AIEB CCCCCC/C=C1\CCCCC1=O 1813573 CSVZOOMJWBCXPP-FMIVXFBMSA-N 194.318 4.026 30 40 AIEB CCCCCCCCCCNCCC 2509158 LBTAXVIGKZQJMU-UHFFFAOYSA-N 199.382 4.127 30 40 AIEB in-man [N-]=[N+]=Nc1ccc(-c2ccccc2)cc1 31333531 FPXOTFVRBPJFQA-UHFFFAOYSA-N 195.225 4.295 30 40 AIEB in-vitro C=C(C)CCC[C@]1(C)CCC[C@@H](C)O1 2132874 WKWXANFAUCCESX-CHWSQXEVSA-N 196.334 4.081 30 40 AIEB biogenic C=C(C)CCc1ccc2ccccc2c1 71795295 LCDAHOXZEYFSFR-UHFFFAOYSA-N 196.293 4.349 30 40 AIEB C=C(C)Cc1ccc(CCCC)cc1 71795051 JILCNUQNGAGEAR-UHFFFAOYSA-N 188.314 4.148 30 40 AIEB CCCCCCCCCCC[C@H](C)N 95719379 WCLHZVGJULAEJH-ZDUSSCGKSA-N 199.382 4.255 30 40 AIEB CCCCCCCCCC/C=C\CO 100022343 VPYJHNADOJDSGU-QXMHVHEDSA-N 198.350 4.066 30 40 AIEB C=C(C)CCCCCC(=C)C 95486393 CTURECVBUDVEDW-UHFFFAOYSA-N 152.281 4.089 30 40 AIEB CCCCCCCc1cccs1 2389929 FGGZOCMVJAJPMH-UHFFFAOYSA-N 182.332 4.261 30 40 AIEB CCC(CC)(CC#N)C1CCCCC1 1680301 JUODIIQKBMSYQV-UHFFFAOYSA-N 193.334 4.287 30 40 AIEB [N-]=[N+]=Nc1ccccc1-c1ccccc1 13407529 OUMDYYHOXIUBIO-UHFFFAOYSA-N 195.225 4.295 30 40 AIEB C=C(C)CCc1cccc2ccccc12 95902299 QVRUABDMXCLYRL-UHFFFAOYSA-N 196.293 4.349 30 40 AIEB CCCCCCCNCCCCCC 1595501 KLJUVCXLKBGKOY-UHFFFAOYSA-N 199.382 4.127 30 40 AIEB C=C(C)c1cc(Cl)ccc1Cl 82762089 SWHFDFKIQGFCRA-UHFFFAOYSA-N 187.069 4.027 30 40 AIEB CCCCCCCC/C=C\CCCO 103836202 HURQIANFCDWJNE-KTKRTIGZSA-N 198.350 4.066 30 40 AIEB CCCCCC/C=C\C=C(C)C 95611983 MCIPHRYOYKGRIJ-KTKRTIGZSA-N 166.308 4.479 30 40 AIEB C=CCCCCCCC(=C)C 95871123 ITTZSPMZRBKRGK-UHFFFAOYSA-N 152.281 4.089 30 40 AIEB CCCCCCCCCCOCC 100312334 LOLANUHFGPZTLQ-UHFFFAOYSA-N 186.339 4.164 30 40 AIEB C=C(C)C[C@H](CC)CCCC 95902272 CNKPKIYDSMBAFY-LLVKDONJSA-N 154.297 4.169 30 40 AIEB C=CCCCCCCCC(=C)C 95902300 RFKQEMICVBJARD-UHFFFAOYSA-N 166.308 4.479 30 40 AIEB C=C(C)CC(C)(C)CCCC 95902284 NRHMEGHSJZMDFQ-UHFFFAOYSA-N 154.297 4.169 30 40 AIEB C=C(C)CCC[C@@]1(C)CCC[C@H](C)O1 2132870 WKWXANFAUCCESX-STQMWFEESA-N 196.334 4.081 30 40 AIEB biogenic C=CC/C=C/CCCCCC 1765432 KHZYHTLTISWFGH-VQHVLOKHSA-N 152.281 4.089 30 40 AIEB endogenous,in-man C=C(C)CCc1cccc(C(C)C)c1 1531865371 HRQPXLZCPIXWGA-UHFFFAOYSA-N 188.314 4.319 30 40 AIEB C=C(Cl)Cc1cccc(C(C)C)c1 95727328 BMPCZUYGPFYLSE-UHFFFAOYSA-N 194.705 4.105 30 40 AIEB C=C(Cl)CCCCCCC 2567440 LFXZYKAMIOLQOZ-UHFFFAOYSA-N 160.688 4.099 30 40 AIEB C=CCSc1ccccc1C(C)C 95738578 UBUPZPUJUCZPKX-UHFFFAOYSA-N 192.327 4.088 30 40 AIEB C=C(Cl)Cc1ccccc1C(C)C 71795075 KQCGYTHFIXMTNR-UHFFFAOYSA-N 194.705 4.105 30 40 AIEB C=C(CCCCC)[Si](C)(C)C 196132224 HIOQZNAQZFUFBI-UHFFFAOYSA-N 170.372 4.000 30 40 AIEB C=C(C)CCCc1ccccc1Cl 95902238 QFCDRVMWCIQTKB-UHFFFAOYSA-N 194.705 4.239 30 40 AIEB C=C(C)Cc1c(C)ccc2ccccc12 95902287 IHMRTBRHBAHIFI-UHFFFAOYSA-N 196.293 4.267 30 40 AIEB C=CC/C(=C\CCC)CCC 2032413 HEOASUVCRLYIPS-ZHACJKMWSA-N 152.281 4.089 30 40 AIEB C=C(C)CC1CCCCCCC1 95902246 JSNLVUGWRWMBSM-UHFFFAOYSA-N 166.308 4.313 30 40 AIEB CCCCCCCC(=O)CCCC 1606046 DOXYUCZSYSEALW-UHFFFAOYSA-N 184.323 4.106 30 40 AIEB in-vitro CCCCCCCCCNCCCC 100077167 ZJFJKMQYBGYDFS-UHFFFAOYSA-N 199.382 4.127 30 40 AIEB O=CC1CCCCCCCCCCC1 5189305 KIYUNVUWDQKWPJ-UHFFFAOYSA-N 196.334 4.106 30 40 AIEB CCC#CCCCCCCC#CCC 2579213 GWEORXAUXMNRCT-UHFFFAOYSA-N 190.330 4.154 30 40 AIEB CCCCCCC/C=C\C(F)(F)F 388614529 FDSZZUWTCWNNCE-HJWRWDBZSA-N 194.240 4.465 30 40 AIEB C=C(C)Cc1c(C)c(C)cc(C)c1C 71795190 ZRUAIOOTJXYTHK-UHFFFAOYSA-N 188.314 4.039 30 40 AIEB C=COCCCCCCCCCC 2031156 NSOAQRMLVFRWIT-UHFFFAOYSA-N 184.323 4.287 30 40 AIEB C1CCCCC[C@@H]2O[C@@H]2CCCCC1 5226240 YHSDGOIFCWSQJL-BETUJISGSA-N 196.334 4.059 30 40 AIEB C=C(Cl)Cc1ccc(C(C)C)cc1 71795078 JNIBTLDTMKIRSW-UHFFFAOYSA-N 194.705 4.105 30 40 AIEB C=C(C)/C=C/CCCCCC 95611982 JFUXJKDNCAORTC-MDZDMXLPSA-N 152.281 4.089 30 40 AIEB C=C(C)CCCc1ccc(Cl)cc1 85650653 MPMAPCMBDJRKHA-UHFFFAOYSA-N 194.705 4.239 30 40 AIEB C=C(C)c1ccc(-c2ccccc2)cc1 82762084 STSHXUNZIQVXJL-UHFFFAOYSA-N 194.277 4.387 30 40 AIEB C=C(C)C[C@H](C)CCCCC 95902270 QTOBFSKYJFZQAY-LLVKDONJSA-N 154.297 4.169 30 40 AIEB CCCCCCCCCC(=O)C(C)C 1589694 NBWLKCHXMMMNLN-UHFFFAOYSA-N 198.350 4.352 30 40 AIEB C=C(C)CCc1ccc(Cl)cc1C 952961477 LYDGDOISMCIYJC-UHFFFAOYSA-N 194.705 4.157 30 40 AIEB C=C(C)C[C@](C)(CC)CCC 95902285 CFKCMIUSGHIMHB-LLVKDONJSA-N 154.297 4.169 30 40 AIEB C/C=C/C=C/CCCCCC 90132664 GCDFTRNGRHQAJO-WJDMQLPWSA-N 152.281 4.089 30 40 AIEB CCCCCCC[Si](C)(C)C 195760985 VESIOSADLGPJFM-UHFFFAOYSA-N 172.388 4.295 30 40 AIEB C=C(Cl)CCCCc1ccccc1 95727337 JPTXYQAGGOFBNX-UHFFFAOYSA-N 194.705 4.152 30 40 AIEB C=C(Cl)CCCCCCCC 2567441 MJKSXGRCBUWJPJ-UHFFFAOYSA-N 174.715 4.490 30 40 AIEB C=C(Cl)CCCc1ccc(C)cc1 85650662 UIXCNRNXFCZITB-UHFFFAOYSA-N 194.705 4.070 30 40 AIEB CCCCCCCC[C@@H]1CCCC1=O 3033001 ODOOFOASCWLNKG-GFCCVEGCSA-N 196.334 4.106 30 40 AIEB CCCCCCCCCCCF 2040414 AVLPWAZGPFCYGZ-UHFFFAOYSA-N 174.303 4.487 30 40 AIEB CCCCCCC/C=C/C(F)(F)F 103530591 FDSZZUWTCWNNCE-CMDGGOBGSA-N 194.240 4.465 30 40 AIEB C=C(C)CCCc1cccc(Cl)c1 85650650 UYYHXOWEEZUIKX-UHFFFAOYSA-N 194.705 4.239 30 40 AIEB C=C(C)CCCCCCCC 2564180 HLMACKQLXSEXIY-UHFFFAOYSA-N 154.297 4.313 30 40 AIEB C=C(C)CC(CCC)CCC 95902274 RTHOTTMSQQBDMC-UHFFFAOYSA-N 154.297 4.169 30 40 AIEB CCCCCC/C=C\C(F)(F)F 168358202 IGFROWMWDMZLTQ-FPLPWBNLSA-N 180.213 4.075 30 40 AIEB CCCCCC#CC#CCCCCC 3164695 NQFVLJHKEHDSGT-UHFFFAOYSA-N 190.330 4.154 30 40 AIEB C=C(C)[C@@]1(C)CCC(C)=C(C)C1 90373670 HNXIHAQWIOOZSF-LBPRGKRZSA-N 164.292 4.089 30 40 AIEB C=CCCCC1CCCCCC1 95902328 PWVRKSIFQHWRBX-UHFFFAOYSA-N 166.308 4.313 30 40 AIEB C=C(C)C[C@@](C)(CC)CCC 95902286 CFKCMIUSGHIMHB-NSHDSACASA-N 154.297 4.169 30 40 AIEB C=C(C)[C@]1(C)CCC(C)=C(C)C1 1699446 HNXIHAQWIOOZSF-GFCCVEGCSA-N 164.292 4.089 30 40 AIEB C=C(C)Cc1cc(C)c(Cl)c(C)c1 95902230 FERXVFCDRPQHLB-UHFFFAOYSA-N 194.705 4.075 30 40 AIEB C=C(C)C[C@@H](C)CCCCC 95902271 QTOBFSKYJFZQAY-NSHDSACASA-N 154.297 4.169 30 40 AIEB CCCCCCCCNCCCCC 2598119 MKZYBVBFFWCQGK-UHFFFAOYSA-N 199.382 4.127 30 40 AIEB CCCCCCCC[C@H]1CCCC1=O 3032999 ODOOFOASCWLNKG-LBPRGKRZSA-N 196.334 4.106 30 40 AIEB C=C1C(C)(C)[C@H]2CC[C@@]1(C(C)C)C2 575422921 KFPGSFIZNRDBQI-AAEUAGOBSA-N 178.319 4.025 30 40 AIEB C=C(C)CCCC1CCCCC1 95902242 BBGNWTOTOMYQTF-UHFFFAOYSA-N 166.308 4.313 30 40 AIEB C=C(C)CCc1ccc(Cl)c(C)c1 757156167 HUNPNXFNDWVKGT-UHFFFAOYSA-N 194.705 4.157 30 40 AIEB C=CC/C=C\CCCCCC 104186250 KHZYHTLTISWFGH-CLFYSBASSA-N 152.281 4.089 30 40 AIEB C=C(C)Cc1ccc(C)c2ccccc12 95902288 XAGLTOPUYUSLKC-UHFFFAOYSA-N 196.293 4.267 30 40 AIEB C=C(C)CCCCCC(C)C 95902283 HXCRDBYQHDOKOR-UHFFFAOYSA-N 154.297 4.169 30 40 AIEB CCCCCCCNc1ccccc1 1724010 JHXGAYWKTQKNGW-UHFFFAOYSA-N 191.318 4.069 30 40 AIEB CCCCCCCCC(=O)CCCC 1605989 VCTJSLKBPLOIOT-UHFFFAOYSA-N 198.350 4.496 30 40 AIEB CCCCCC/C=C/C(F)(F)F 103530512 IGFROWMWDMZLTQ-BQYQJAHWSA-N 180.213 4.075 30 40 AIEB CCCCCCCCC(F)(F)F 103525585 CWRXCYHKNPSCOC-UHFFFAOYSA-N 182.229 4.299 30 40 AIEB C=C(C)C[C@@H](CC)CCCC 95902273 CNKPKIYDSMBAFY-NSHDSACASA-N 154.297 4.169 30 40 AIEB C=C(Cl)CCCc1ccccc1C 85650654 NHIYOJARNQCHFD-UHFFFAOYSA-N 194.705 4.070 30 40 AIEB C=C(C)CCCCCc1ccccc1 95902308 WSJJCJXPPOBULQ-UHFFFAOYSA-N 188.314 4.366 30 40 AIEB C=CCCCCCCCC=C 2522763 VOSLXTGMYNYCPW-UHFFFAOYSA-N 152.281 4.089 30 40 AIEB CCCCCCC#Cc1ccccc1 2579230 YVCYLGYUDUYFQZ-UHFFFAOYSA-N 186.298 4.009 30 40 AIEB C=C(C)CCc1c(C)cc(C)cc1C 95902318 CHLWBQJUIQMPRL-UHFFFAOYSA-N 188.314 4.121 30 40 AIEB C=CCCCCCCCCCC(C)=O 14772227 UYCZPLKICNDOCL-UHFFFAOYSA-N 196.334 4.272 30 40 AIEB in-vitro C=C(C)Cc1cccc(C(C)(C)C)c1 95902228 JIJLYCBDMPNIFT-UHFFFAOYSA-N 188.314 4.103 30 40 AIEB C=CCCCCc1ccc(Cl)cc1 95902327 IEVCPYZEUADOOM-UHFFFAOYSA-N 194.705 4.239 30 40 AIEB C1CCCCC[C@H]2O[C@@H]2CCCCC1 5226246 YHSDGOIFCWSQJL-CHWSQXEVSA-N 196.334 4.059 30 40 AIEB C=C(C)CCc1ccc(C(C)C)cc1 95902277 WKODUBNVPJWCKZ-UHFFFAOYSA-N 188.314 4.319 30 40 AIEB CCCCCCCC/C=C/CCCO 2560248 HURQIANFCDWJNE-MDZDMXLPSA-N 198.350 4.066 30 40 AIEB CCCCC#CCCC#CCCCC 2579226 MYMVMGJYNYKGGP-UHFFFAOYSA-N 190.330 4.154 30 40 AIEB C=C(C)CCC[C@@]1(C)CCC[C@@H](C)O1 2132871 WKWXANFAUCCESX-OLZOCXBDSA-N 196.334 4.081 30 40 AIEB biogenic CCCCCCCC(=O)C1CCCC1 2077862 MRBKZVGREYJKDO-UHFFFAOYSA-N 196.334 4.106 30 40 AIEB C=C(C)CC[C@H](C)c1ccccc1 95902295 KSCZKTCBTBQQPO-LBPRGKRZSA-N 174.287 4.146 30 40 AIEB C=C(C)c1cc(Cl)cc(Cl)c1 63146045 CSXMJJOTTRDXHY-UHFFFAOYSA-N 187.069 4.027 30 40 AIEB C=C(C)Cc1ccc(CC(C)C)cc1 95902276 XQPGKJIXQYGZJK-UHFFFAOYSA-N 188.314 4.004 30 40 AIEB C=C(C)CC[C@@H](C)c1ccccc1 95902296 KSCZKTCBTBQQPO-GFCCVEGCSA-N 174.287 4.146 30 40 AIEB C=CCc1cccc(-c2ccccc2)c1 95902333 ZGXIJEJMSSAUGS-UHFFFAOYSA-N 194.277 4.082 30 40 AIEB CCCCCCCc1ccsc1 2504569 IUUMHORDQCAXQU-UHFFFAOYSA-N 182.332 4.261 30 40 AIEB in-vitro CCCCCCC/C=C/CC(=O)CC 100043128 VZVCJGQVOYLQCT-ZHACJKMWSA-N 196.334 4.272 30 40 AIEB biogenic c1ccc(N=C2CCCCCC2)cc1 5048614 WGYLIQDLSUMIDK-UHFFFAOYSA-N 187.286 4.113 30 40 AIEB C=CCc1ccc(CCCCC)cc1 71795050 RWKGEUWMECDGBK-UHFFFAOYSA-N 188.314 4.148 30 40 AIEB CCCCCCCCCC/C=C/CO 2560462 VPYJHNADOJDSGU-VAWYXSNFSA-N 198.350 4.066 30 40 AIEB biogenic,in-vitro CCCCCCCC(C)(C)Cl 2528228 QDJXQCKHBZEIJM-UHFFFAOYSA-N 176.731 4.364 30 40 AIEB C=C(C)CCC[C@]1(C)CCC[C@H](C)O1 2132873 WKWXANFAUCCESX-QWHCGFSZSA-N 196.334 4.081 30 40 AIEB biogenic CCCCCCCCC(=O)CCC 1606041 AVQSOIZWTINZLU-UHFFFAOYSA-N 184.323 4.106 30 40 AIEB C=CCCc1ccc(C(C)(C)C)cc1 71795079 GIWBANAGGDSFOG-UHFFFAOYSA-N 188.314 4.103 30 40 AIEB C=C(C)c1ccc(C(C)(C)C)cc1 59128137 IHKJXCKVKGBGSQ-UHFFFAOYSA-N 174.287 4.017 30 40 AIEB C1CCCCC[C@@H]2O[C@H]2CCCCC1 5226243 YHSDGOIFCWSQJL-STQMWFEESA-N 196.334 4.059 30 40 AIEB CC(C)CCCCCCCCCC=O 38605440 OUFCBJZGDJFSIK-UHFFFAOYSA-N 198.350 4.352 30 40 AIEB in-vitro C=CCc1ccccc1-c1ccccc1 71795156 ONOILJLHEUSQLU-UHFFFAOYSA-N 194.277 4.082 30 40 AIEB C=CCCCCC1CCCCC1 78279655 KGJDENUFWDGCFF-UHFFFAOYSA-N 166.308 4.313 30 40 AIEB C=C(C)Cc1ccc(C(C)(C)C)cc1 71795073 YCNTYYIJIBFHSE-UHFFFAOYSA-N 188.314 4.103 30 40 AIEB C=C(Cl)CCCc1cccc(C)c1 85650658 KAZKPMQCYDTKKV-UHFFFAOYSA-N 194.705 4.070 30 40 AIEB