smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCCCCCCCCCCCCC 8217397 NDJKXXJCMXVBJW-UHFFFAOYSA-N 240.475 6.878 30 50 BKEA biogenic,in-man CCCCCC/C=C\CCCCCCCCO 59724957 LBIYNOAMNIKVKF-FPLPWBNLSA-N 240.431 5.236 30 50 BKEA in-vitro CC1(C)CC(=O)C2=CCCCCCCCCC[C@H]21 254794261 DVKBGDVRFNGGPC-OAHLLOKOSA-N 248.410 5.053 30 50 BKEA CCCCCCCCCCCCCCCC=O 8216082 NIOYUNMRJMEDGI-UHFFFAOYSA-N 240.431 5.667 30 50 BKEA endogenous,in-man CCCCCCCCCCC[C@](C)(O)CC 1702456 ZRKSBEQSHLYEMY-OAHLLOKOSA-N 228.420 5.068 30 50 BKEA CCCCCCCCCCCCCCCC 38141452 DCAYPVUWAIABOU-UHFFFAOYSA-N 226.448 6.488 30 50 BKEA endogenous,in-man C=C(CC(C)(C)c1ccccc1)c1ccccc1 2584575 ZOKCNEIWFQCSCM-UHFFFAOYSA-N 236.358 5.068 30 50 BKEA CCCCCCCC[C@H](CO)CCCCCC 65742791 XULHFMYCBKQGEE-MRXNPFEDSA-N 242.447 5.316 30 50 BKEA in-vitro C=C[C@H]1CC[C@H](C2CCC(CCC)CC2)CC1 263616737 KHDBEDDPFRHGCN-WXFZTKORSA-N 234.427 5.585 30 50 BKEA CCCCCCCCOC[C@@H](CC)CCCC 200700805 RWWSWXSWYKJBCE-INIZCTEOSA-N 242.447 5.580 30 50 BKEA CCCCCCCCn1c(C)cc2ccccc21 2539078 MOVCYDNEZZZSLV-UHFFFAOYSA-N 243.394 5.310 30 50 BKEA CCCCCCCCOCCCCCCCC 59209122 NKJOXAZJBOMXID-UHFFFAOYSA-N 242.447 5.724 30 50 BKEA C=C1C/C=C/C(C)(C)C/C=C(\C)CCC1 59778348 HAVYZKHVTLAPDZ-PPGMXFKZSA-N 204.357 5.035 30 50 BKEA biogenic,in-vitro CCCCCCCCCCC(=O)c1ccccc1 2510108 LHJBFOGCFZHBAJ-UHFFFAOYSA-N 246.394 5.400 30 50 BKEA CC(C)(C#N)CCCCCCCCC(C)(C)C#N 71773267 FASWYLWVQWJHGT-UHFFFAOYSA-N 248.414 5.207 30 50 BKEA CCCCCCCCCCCCCCS 1688737 GEKDEMKPCKTKEC-UHFFFAOYSA-N 230.461 5.617 30 50 BKEA in-vitro CCCCCCCCCCCCCCN(C)C 38141464 SFBHPFQSSDCYSL-UHFFFAOYSA-N 241.463 5.249 30 50 BKEA CCCCCCCCCCCCCCCO 38141455 REIUXOLGHVXAEO-UHFFFAOYSA-N 228.420 5.070 30 50 BKEA endogenous,in-man CCCCCCCCCCC1CCC(=O)CC1 138685817 QJIQWIMFIXEXSZ-UHFFFAOYSA-N 238.415 5.277 30 50 BKEA CCCCCCCCCSc1ccccc1 78215285 JXASPOITXHFJLW-UHFFFAOYSA-N 236.424 5.529 30 50 BKEA CC(C)(C)C#CC(C)(C)C(C)(C)C#CC(C)(C)C 1602131 UHCGJNZAPRSTMY-UHFFFAOYSA-N 246.438 5.138 30 50 BKEA CCCCCCCCCCCCC[C@@H](O)CC 100068776 ACDUHTSVVVHMGU-INIZCTEOSA-N 242.447 5.458 30 50 BKEA CCCCCCCCCCCC1CCCCC1 2507860 XQQVOBPJWHQXEN-UHFFFAOYSA-N 238.459 6.488 30 50 BKEA CCCCCCCCCCCCC[C@@H](C)N 1592122 PYLMYKPRPCABPR-OAHLLOKOSA-N 227.436 5.035 30 50 BKEA CCCCCCC[PH](=O)CCCCCCC 150629144 OFWLAAVWTFNBKW-UHFFFAOYSA-N 246.375 5.487 30 50 BKEA CCCCCCCCCC(=O)CCCCC 1606047 YSHXMTRDMDYAEC-UHFFFAOYSA-N 226.404 5.277 30 50 BKEA CCCCCCCCCCCCSC 2022080 KJWHJDGMOQJLGF-UHFFFAOYSA-N 216.434 5.270 30 50 BKEA C=CCCCCCCCCCCCCCC 59511024 GQEZCXVZFLOKMC-UHFFFAOYSA-N 224.432 6.264 30 50 BKEA biogenic,in-vitro CCCC/C=C\CCCCCCCCCC=O 4521553 AMTITFMUKRZZEE-WAYWQWQTSA-N 238.415 5.443 30 50 BKEA in-vitro C=CCOCCCCCCCCCCCC 101368307 NSRJCKNAJOEJMR-UHFFFAOYSA-N 226.404 5.110 30 50 BKEA CCCCCCCCCCCCCCC=O 8217469 XGQJZNCFDLXSIJ-UHFFFAOYSA-N 226.404 5.277 30 50 BKEA endogenous,in-man C=CC(=C)CC/C=C(\C)CCC=C(C)C 1531533 JSNRRGGBADWTMC-NTCAYCPXSA-N 204.357 5.202 30 50 BKEA biogenic,in-vitro CCCCCCCCCCCCOC(C)(C)C 147134027 ZPGDKUJNUNOUME-UHFFFAOYSA-N 242.447 5.722 30 50 BKEA CCCCCCCCCC(=O)CCCCCC 100024558 XMIMKDVDMTZIIW-UHFFFAOYSA-N 240.431 5.667 30 50 BKEA C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCCC)CC2)CC1 575440933 HNJLLLQZSIESBM-OPMHRUBESA-N 248.454 5.975 30 50 BKEA CCCCCCCCCC[C@@H](C)CCCC 111337137 YWUXIGHUBKWHRW-INIZCTEOSA-N 226.448 6.344 30 50 BKEA CCCCCCCCCCc1cccs1 100058559 GOTHKCARNFTUSW-UHFFFAOYSA-N 224.413 5.431 30 50 BKEA CCCCCCCCCCc1ccsc1 2512477 JAYBIBLZTQMCAY-UHFFFAOYSA-N 224.413 5.431 30 50 BKEA in-vitro CCCCCCCC[C@@H](CN)CCCCCC 59123113 HEGUXAZWCQVLPV-INIZCTEOSA-N 241.463 5.282 30 50 BKEA CCCCCCCCCCCCCCC(=N)N 97973061 UIRDKXBCNFVNQX-UHFFFAOYSA-N 240.435 5.014 30 50 BKEA CCCCCCC[C@@H](CCO)CCCCCC 116125342 AVQZTOVGAJLQFB-INIZCTEOSA-N 242.447 5.316 30 50 BKEA CCCCCCCCCCCc1ccccc1 1769507 XBEADGFTLHRJRB-UHFFFAOYSA-N 232.411 5.760 30 50 BKEA CCCCCCCCOC[C@H](CC)CCCC 200700842 RWWSWXSWYKJBCE-MRXNPFEDSA-N 242.447 5.580 30 50 BKEA C=CCCCC/C=C/CCCCCCCC 2386932 ZKGUVFWOQHIDON-FYWRMAATSA-N 222.416 6.040 30 50 BKEA C#CCCCCCCCCCCCCC 2560576 DONJGKADZJEXRJ-UHFFFAOYSA-N 208.389 5.321 30 50 BKEA biogenic C=C[C@H]1CC[C@H](C2CCC(CCCC)CC2)CC1 245204816 HNJLLLQZSIESBM-HFFNAHSWSA-N 248.454 5.975 30 50 BKEA CCCCCCCCCCCCc1ccccc1 1679987 KWKXNDCHNDYVRT-UHFFFAOYSA-N 246.438 6.150 30 50 BKEA biogenic,in-vitro CCCCCCCC(C)(C)c1ccc(O)cc1 101317513 LADRADOIHGXFNI-UHFFFAOYSA-N 234.383 5.030 30 50 BKEA C=CCCCCCCCCCCCCCCC 59201194 ADOBXTDBFNCOBN-UHFFFAOYSA-N 238.459 6.654 30 50 BKEA biogenic,in-vitro CCCCCCCCCC1=C[C@H]1C(F)(F)F 103860487 SLCVGALUQPWISE-GFCCVEGCSA-N 234.305 5.246 30 50 BKEA CCCC[P+](CCCC)(CCCC)C(C)C 71782899 MJVWVSLCUQFUCZ-UHFFFAOYSA-N 245.411 5.813 30 50 BKEA CCCCCCCC(O)CCCCCCC 1606048 AXCJQGZCVXCVAG-UHFFFAOYSA-N 228.420 5.068 30 50 BKEA CCCCCCCCCCCC[C@H]1CCC1=O 2570064 VVKRFZDUZMLMQM-HNNXBMFYSA-N 238.415 5.277 30 50 BKEA endogenous,in-man CCCCCCCCNCCCCCCCC 58632898 LAWOZCWGWDVVSG-UHFFFAOYSA-N 241.463 5.297 30 50 BKEA in-vitro C#CCCCCCCCCCCCCCCC 97998480 DQDNKQWGBZFFRA-UHFFFAOYSA-N 236.443 6.101 30 50 BKEA CCCCCCCCCCC1CCCCC1 100050697 STWFZICHPLEOIC-UHFFFAOYSA-N 224.432 6.098 30 50 BKEA CCCCCCCCCCCC(=O)CCCC 100024547 GASJOQPNNSMIFF-UHFFFAOYSA-N 240.431 5.667 30 50 BKEA CCCCCCCC[N+](C)(C)CCCCCC 2506660 AYEWPUXSRBYGQC-UHFFFAOYSA-N 242.471 5.004 30 50 BKEA in-vitro CCCCCCCC#CCCCCCCC 2579235 YSDKMBBHKZXPME-UHFFFAOYSA-N 222.416 5.711 30 50 BKEA in-vitro CCCCCCCCCCCCCC[C@H](C)O 44306029 FVDRFBGMOWJEOR-INIZCTEOSA-N 242.447 5.458 30 50 BKEA C=C1C[C@H]2CCCCCCCCC[C@@H](C1)C2 71786561 PHBZFXPSEYWSOT-IYBDPMFKSA-N 220.400 5.483 30 50 BKEA CCCCCCCCCCc1ccccc1 95713049 UZILCZKGXMQEQR-UHFFFAOYSA-N 218.384 5.370 30 50 BKEA CCCCCCCCCCCCC[C@H](C)N 100304599 PYLMYKPRPCABPR-HNNXBMFYSA-N 227.436 5.035 30 50 BKEA CCCCCCCCCCCCCCCS 100013185 IGMQODZGDORXEN-UHFFFAOYSA-N 244.488 6.007 30 50 BKEA in-vitro CCCCCCCCCCCC[C@@H]1CCC1=O 95619694 VVKRFZDUZMLMQM-OAHLLOKOSA-N 238.415 5.277 30 50 BKEA endogenous,in-man CCCCCCCCCCCCCC(=O)CC 85836480 LTMXHUUHBSCKEK-UHFFFAOYSA-N 240.431 5.667 30 50 BKEA in-vitro CCCC[P+](C)(CCCC)CCCC 59341453 XKFPGUWSSPXXMF-UHFFFAOYSA-N 217.357 5.034 30 50 BKEA in-vitro CCCCCCCCCCCCN1CCCC1 2573723 JVCRHTKQAPRUKG-UHFFFAOYSA-N 239.447 5.003 30 50 BKEA CC1(C)CC(=O)/C2=C\CCCCCCCCC[C@H]21 101037400 DVKBGDVRFNGGPC-QKXCFHHRSA-N 248.410 5.053 30 50 BKEA C=COCCCCCCCCCCCC 1845725 LAYAKLSFVAPMEL-UHFFFAOYSA-N 212.377 5.067 30 50 BKEA CCCCCCCCCC(=O)c1ccccc1 1589699 QQXJNLYVPPBERR-UHFFFAOYSA-N 232.367 5.010 30 50 BKEA CCCCCCCCCCCCCCCCO 8214519 BXWNKGSJHAJOGX-UHFFFAOYSA-N 242.447 5.460 30 50 BKEA endogenous,world CCCCCCCCCC1CCCCC1 2522715 CLMFECCMAVQYQA-UHFFFAOYSA-N 210.405 5.707 30 50 BKEA biogenic,in-vitro CCCCCCCC(N)CCCCCCC 1661427 NTPSQPZXFVRULZ-UHFFFAOYSA-N 227.436 5.035 30 50 BKEA CCCCCCCCCCCCCC(C)=O 1850860 CJPNOLIZCWDHJK-UHFFFAOYSA-N 226.404 5.277 30 50 BKEA endogenous,in-man C=Cc1ccc(CCCCCCCC)cc1 2555317 HLRQDIVVLOCZPH-UHFFFAOYSA-N 216.368 5.233 30 50 BKEA in-vitro CCCCCCCSCCCCCCC 2167296 LEMIDOZYVQXGLI-UHFFFAOYSA-N 230.461 5.660 30 50 BKEA CCCCCCCC(=O)CCCCCCC 1596361 PQYGSSYFJIJDFK-UHFFFAOYSA-N 226.404 5.277 30 50 BKEA biogenic,in-man C#CCCCCCCCCCCCCCC 2560577 UCIDYSLOTJMRAM-UHFFFAOYSA-N 222.416 5.711 30 50 BKEA biogenic,in-vitro CCCCCCCCCCCCCCC 1531089 YCOZIPAWZNQLMR-UHFFFAOYSA-N 212.421 6.098 30 50 BKEA biogenic,in-man CCCCCCCCCCCCCCF 2168598 YRDSYPITPPQNED-UHFFFAOYSA-N 216.384 5.657 30 50 BKEA CCCCCCCCCCC[C@@H](O)CCCC 79647646 HNDLTSNUZCYNRL-INIZCTEOSA-N 242.447 5.458 30 50 BKEA CCCCCCCCCC[C@H](C)CCCC 111337138 YWUXIGHUBKWHRW-MRXNPFEDSA-N 226.448 6.344 30 50 BKEA CCCCCCCCCCC[C@H](O)CCCC 79647645 HNDLTSNUZCYNRL-MRXNPFEDSA-N 242.447 5.458 30 50 BKEA CCCCCCCCOc1ccc(Cl)cc1 1732342 WIDHUBSORYSSME-UHFFFAOYSA-N 240.774 5.079 30 50 BKEA CCCCCCCCCCCC(O)(CC)CC 101366170 GFJRUFUABGJGMR-UHFFFAOYSA-N 242.447 5.458 30 50 BKEA CCCCCCCCCCCCCCC#N 2566251 KRKQHNVYOWTEQO-UHFFFAOYSA-N 223.404 5.601 30 50 BKEA biogenic,in-vitro CCCCCCCCCCCCNCCCC 100077178 BPWDRXCIUKMAOL-UHFFFAOYSA-N 241.463 5.297 30 50 BKEA CCCCCCC[C@H](CCO)CCCCCC 116125345 AVQZTOVGAJLQFB-MRXNPFEDSA-N 242.447 5.316 30 50 BKEA CCCCCCCCCCCCCC#N 1587694 MLRCLPRHEOPXLL-UHFFFAOYSA-N 209.377 5.211 30 50 BKEA biogenic C=C[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 261507618 KHDBEDDPFRHGCN-GARHLSDISA-N 234.427 5.585 30 50 BKEA in-vitro CCCCCCCCCCCCCCC(=O)O 30731069 WQEPLUUGTLDZJY-UHFFFAOYSA-N 242.403 5.162 30 50 BKEA endogenous,in-man CCCCCCCCCCC[C@@](C)(O)CC 2164083 ZRKSBEQSHLYEMY-HNNXBMFYSA-N 228.420 5.068 30 50 BKEA CC1(C)CC(=O)/C2=C\CCCCCCCCC[C@@H]21 101037398 DVKBGDVRFNGGPC-SZGZABIGSA-N 248.410 5.053 30 50 BKEA CCCCCCCC[C@@H](CO)CCCCCC 65742792 XULHFMYCBKQGEE-INIZCTEOSA-N 242.447 5.316 30 50 BKEA in-vitro CCCCCCCCCCCCCC[C@@H](C)O 44306026 FVDRFBGMOWJEOR-MRXNPFEDSA-N 242.447 5.458 30 50 BKEA C#Cc1ccc(-c2ccc(CCCCC)cc2)cc1 54281458 SVHXPGWTCYKGGU-UHFFFAOYSA-N 248.369 5.068 30 50 BKEA CC(C)(C)CCCCCCCCCCS 2390128 PNKZLZQZXPZBCE-UHFFFAOYSA-N 230.461 5.473 30 50 BKEA CCCCCCCC[C@H](CN)CCCCCC 59123110 HEGUXAZWCQVLPV-MRXNPFEDSA-N 241.463 5.282 30 50 BKEA CCCCCCCCN[C@H](C)c1ccc(C)cc1 103010901 ABGMVYNODOXUIR-MRXNPFEDSA-N 247.426 5.006 30 50 BKEA CCCCCCCCCCCCCCC(C)=O 77293282 XCXKZBWAKKPFCJ-UHFFFAOYSA-N 240.431 5.667 30 50 BKEA endogenous,in-man CCCCCCCCCc1cccs1 114978927 QOSKQHAWPOHNBS-UHFFFAOYSA-N 210.386 5.041 30 50 BKEA CCCCCCCCCCCCC[C@H](O)CC 100068772 ACDUHTSVVVHMGU-MRXNPFEDSA-N 242.447 5.458 30 50 BKEA CCCCCCCCCC1=C[C@@H]1C(F)(F)F 103860483 SLCVGALUQPWISE-LBPRGKRZSA-N 234.305 5.246 30 50 BKEA CCCCCCCCCCCC[N+](C)(C)CC 1849922 BPSQMWSZGQGXHF-UHFFFAOYSA-N 242.471 5.004 30 50 BKEA in-vitro CCCCCCCCCCCC(CC)CC 100942075 YBDXTJZLDGDLJX-UHFFFAOYSA-N 226.448 6.344 30 50 BKEA C=C(CCC=C(C)C)[C@H]1CC=C(C)CC1 1662871 XZRVRYFILCSYSP-HNNXBMFYSA-N 204.357 5.035 30 50 BKEA endogenous,in-man CCCCCCCCCCCc1ccsc1 2504572 STIIRMZYURVVGK-UHFFFAOYSA-N 238.440 5.821 30 50 BKEA in-vitro CCCCCCCCCCCCCCCN 60138514 JPZYXGPCHFZBHO-UHFFFAOYSA-N 227.436 5.036 30 50 BKEA in-vitro C=C1CC=CC(C)(C)CC=C(C)CCC1 687729130 HAVYZKHVTLAPDZ-UHFFFAOYSA-N 204.357 5.035 30 50 BKEA CC1(C)CC(=O)C2=CCCCCCCCCC[C@@H]21 254794258 DVKBGDVRFNGGPC-HNNXBMFYSA-N 248.410 5.053 30 50 BKEA CCCCCCCCCCC/C=C/C(C)=O 49781091 ANXZEFBFFVWWMJ-BUHFOSPRSA-N 224.388 5.053 30 50 BKEA CCCCCCCCC(=O)CCCCCC 1606023 VUXXXYMMZBAUSE-UHFFFAOYSA-N 226.404 5.277 30 50 BKEA biogenic C=CC1CCC(C2CCC(CCC)CC2)CC1 59796874 KHDBEDDPFRHGCN-UHFFFAOYSA-N 234.427 5.585 30 50 BKEA CCCCCCCCCCCCCC[C@H]1CO1 8437755 DSZTYVZOIUIIGA-INIZCTEOSA-N 240.431 5.476 30 50 BKEA biogenic,in-vitro C=CCCCCCCCCCCCCC 1708386 PJLHTVIBELQURV-UHFFFAOYSA-N 210.405 5.874 30 50 BKEA endogenous,in-man C1CCCC(=NN=C2CCCCCCC2)CCC1 4577180 XYQOTWSILKAIOI-UHFFFAOYSA-N 248.414 5.272 30 50 BKEA C=CC(=C)CC/C=C(/C)CCC=C(C)C 59586886 JSNRRGGBADWTMC-QINSGFPZSA-N 204.357 5.202 30 50 BKEA endogenous,in-man CCCCCCCCN[C@@H](C)c1ccc(C)cc1 103010897 ABGMVYNODOXUIR-INIZCTEOSA-N 247.426 5.006 30 50 BKEA CCCCCCC/C=C/CCCCCCCC 85831979 BIQKRILZMDQPHI-BMRADRMJSA-N 238.459 6.654 30 50 BKEA C=CSCCCCCCCCCC 103007674 GWMKOAFMMPYTDH-UHFFFAOYSA-N 200.391 5.004 30 50 BKEA CCCCCCCCCCCCCCCCN 8214576 FJLUATLTXUNBOT-UHFFFAOYSA-N 241.463 5.426 30 50 BKEA in-man CCCCCCCCCCCCCC[C@@H]1CO1 8437754 DSZTYVZOIUIIGA-MRXNPFEDSA-N 240.431 5.476 30 50 BKEA biogenic,in-vitro CCCCCCCc1cc2ccccc2s1 197505804 FGQYADHXMPKIGW-UHFFFAOYSA-N 232.392 5.414 30 50 BKEA