smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(/C=C\c2ccc3ccccc3c2)cc1	8383826	CXELECXZLMQZEW-KHPPLWFESA-N	244.337	5.319	0	40	BKAB	
CCCC[C@H](CC)C[C@H](O)[C@@H](CC)CCCC	95864355	VKGMVPAEGSTCFA-JYJNAYRXSA-N	242.447	5.170	0	40	BKAB	
CCCCC=C(C1CCCCC1)C1CCCCC1	1729051	UFOOZEWXRVUDBS-UHFFFAOYSA-N	248.454	6.264	0	40	BKAB	
c1ccc(-c2csc(-c3ccccc3)c2)cc1	5604492	FKHVUWRLXRMJLF-UHFFFAOYSA-N	236.339	5.082	0	40	BKAB	
CC(C)(C)c1cc(C(F)F)cc(C(C)(C)C)c1	1857793681	IGULQQQLPGBNHY-UHFFFAOYSA-N	240.337	5.219	0	40	BKAB	
CC(C)c1ccc2c(c1)C(C)(C)CCC2(C)C	1758707	HSTKYBGUKXSAJU-UHFFFAOYSA-N	230.395	5.159	0	40	BKAB	
CC(C)=CC[C@H](C)CC[C@@H](C)CCC(C)C	95884393	URRHKOYTHDCSDA-HOTGVXAUSA-N	224.432	5.831	0	40	BKAB	
CC[C@H](C[C@@H](C)c1ccccc1)c1ccccc1	90414093	LLAAFYZXOLNVLL-HZPDHXFCSA-N	238.374	5.374	0	40	BKAB	in-vitro
C/C(=C\C(C)(C)c1ccccc1)c1ccccc1	90756018	VOOVDZMAQQVAEW-CCEZHUSRSA-N	236.358	5.068	0	40	BKAB	
C1=CC2=C3CCCC[C@@H]3[C@@H]3CCCC[C@@H]3[C@H]2C=C1	255004105	OQSNGGIKIXDODT-NZPGVSJUSA-N	240.390	5.035	0	40	BKAB	
CCCC/C=C/C(=C(F)F)c1ccccc1	66055354	GXRINVBQKWLAGD-DHZHZOJOSA-N	222.278	5.041	0	40	BKAB	
Clc1ccccc1/C=C\c1ccccc1Cl	90494780	BMKLYZMBVCMYON-KTKRTIGZSA-N	249.140	5.164	0	40	BKAB	
CC[C@@H]1CCC[C@@H]1C(C)(C)[C@@H]1CCC[C@H]1CC	299888659	SJRCFDWOCMCMGM-FPCVCCKLSA-N	236.443	5.665	0	40	BKAB	
C(=C\c1cccc2ccccc12)\c1ccccc1	32098739	QAVDMWIHZMXKFR-YPKPFQOOSA-N	230.310	5.010	0	40	BKAB	
CC[C@H]1CCC[C@H]1C(C)(C)[C@H]1CCC[C@H]1CC	95889681	SJRCFDWOCMCMGM-SYMSYNOKSA-N	236.443	5.665	0	40	BKAB	
C1=CC2=C3CCCC[C@@H]3[C@@H]3CCCC[C@@H]3[C@@H]2C=C1	255004113	OQSNGGIKIXDODT-UWIFEVILSA-N	240.390	5.035	0	40	BKAB	
CCCC[C@@H](CC)C(=O)c1ccc(CCC)cc1	37356994	UQKYQULSOKUIOO-OAHLLOKOSA-N	246.394	5.038	0	40	BKAB	
CCCC(CCC)C(=O)c1cccc(C(C)C)c1	575358677	ZDAPAJKSOVTCDK-UHFFFAOYSA-N	246.394	5.209	0	40	BKAB	
Cc1ccc2cc3cc4ccccc4cc3cc2c1	59256853	NYYNAVMKBFRKHB-UHFFFAOYSA-N	242.321	5.455	0	40	BKAB	
CCCCCCc1cc(Cl)sc1Cl	16124902	PCILERIXBDAQNJ-UHFFFAOYSA-N	237.195	5.178	0	40	BKAB	
CCCC[C@H](CC)COC[C@H](CC)CCCC	31703595	YHCCCMIWRBJYHG-IYBDPMFKSA-N	242.447	5.436	0	40	BKAB	in-vitro
CCCCCC(Cl)(CCC)CCCCC	1680014	LHXNGDIGYZVBKZ-UHFFFAOYSA-N	232.839	5.925	0	40	BKAB	
c1ccc2oc(-c3cccc4ccccc34)cc2c1	39207576	WAVOATXXOKESCM-UHFFFAOYSA-N	244.293	5.253	0	40	BKAB	
CC(C)=CC1CCCCCCCCCCC1	98174948	XWGRMNDKBPCOMC-UHFFFAOYSA-N	222.416	5.874	0	40	BKAB	
CCCC[C@@H](C)CCCCC(C)(C)CCC	299754536	HCSZKRZYFPDYKK-OAHLLOKOSA-N	226.448	6.199	0	40	BKAB	
CCCCCCc1cc2sccc2s1	146362658	AUAKIVFJBNNOAJ-UHFFFAOYSA-N	224.394	5.086	0	40	BKAB	in-vitro
C/C=C/C1CCC(C2CCC(CCC)CC2)CC1	55168488	IASLDLGGHXYCEO-HWKANZROSA-N	248.454	5.975	0	40	BKAB	
C1CCCCCC2CCC(CCCC1)CC2	90755236	NRLHHRUIECIORC-UHFFFAOYSA-N	222.416	5.707	0	40	BKAB	
Cc1c(C(C)C)cc(C(C)C)cc1C(C)C	1664079	CHVOYGXBBWPDEU-UHFFFAOYSA-N	218.384	5.365	0	40	BKAB	
O=C1CCC/C=C/CCCCCCCCCC1	5133742	ABRIMXGLNHCLIP-SOFGYWHQSA-N	236.399	5.197	0	40	BKAB	
CCCCCC[C@@H](C)Oc1ccccc1Cl	5782803	VBYDZUSHNABSKJ-GFCCVEGCSA-N	240.774	5.078	0	40	BKAB	
C1CCC(CCCC2CCCCC2)CC1	1713455	LIQIPWNPFZCAIQ-UHFFFAOYSA-N	208.389	5.317	0	40	BKAB	
Cc1cc(C)cc(/C=C/c2cc(C)cc(C)c2)c1	8383848	PZDJHYKYJBPXOJ-AATRIKPKSA-N	236.358	5.091	0	40	BKAB	
CC(C)=CCC[C@H](C)[C@@H]1CC=C(C)CC1	95884162	DHEICURLUADSKR-LSDHHAIUSA-N	206.373	5.115	0	40	BKAB	
CC(C)=CCC[C@@H](C)C/C=C/Cc1ccccc1	68564295	PTYWRLYCUWGYLL-OZSKJFCKSA-N	242.406	5.558	0	40	BKAB	
C[C@H]1CCCCCCCCCCCCCC1=O	98174941	XJDBBMWXVYBUTB-HNNXBMFYSA-N	238.415	5.277	0	40	BKAB	
CCCCCC(=O)c1ccc(C2CCCC2)cc1	5417880	XGSKHIBROHCVFL-UHFFFAOYSA-N	244.378	5.107	0	40	BKAB	
CCCC(CCC)NC(CC)(CCC)CCC	2362797609	STSFCKFKWKCDFO-UHFFFAOYSA-N	241.463	5.294	0	40	BKAB	
C[C@H](F)COC1CCCCCCCCCCC1	34458443	VHQXJHRYFSCUNJ-AWEZNQCLSA-N	244.394	5.034	0	40	BKAB	
CC(C)[C@@H]1CCCC[C@H]1C1CCCCC1	1713452	XWULVJMSQHXLOJ-GJZGRUSLSA-N	208.389	5.029	0	40	BKAB	
Cc1ccc(Sc2c(C)cc(C)cc2C)cc1	3158126	JHXLMRMLTBIVPY-UHFFFAOYSA-N	242.387	5.071	0	40	BKAB	
c1cc(C2CC2)ccc1-c1ccc(C2CC2)cc1	49992048	DRSDNCDGTDSHAV-UHFFFAOYSA-N	234.342	5.108	0	40	BKAB	
CCCCCCc1ccc(C(=O)[C@@H](C)CC)cc1	575357658	VPLIJTXOYMLRDP-AWEZNQCLSA-N	246.394	5.038	0	40	BKAB	
CC[C@@]1(C)CC[C@](C)(CC)c2cc(C)ccc21	1747554	RWCYJMONVSSXBD-IRXDYDNUSA-N	230.395	5.124	0	40	BKAB	
CC[C@@H](C[C@H](C)c1ccccc1)c1ccccc1	90414094	LLAAFYZXOLNVLL-HOTGVXAUSA-N	238.374	5.374	0	40	BKAB	in-vitro
CCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1	253380185	AXRDIWHRFIAPOE-HDJSIYSDSA-N	234.358	5.290	0	40	BKAB	
CCCCCCc1ccc(C(=O)C(C)(C)C)cc1	149045172	UQZRPNAFGSBFOV-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
CCCCOc1ccc(C2=CC[C@H](C)CC2)cc1	2022884	QRJIXUVMEVFVTG-AWEZNQCLSA-N	244.378	5.069	0	40	BKAB	
CCC/C(=C(\C)c1ccccc1)c1ccccc1	104254044	VSRLHPGHDYXVQT-SDXDJHTJSA-N	236.358	5.417	0	40	BKAB	
FC1=CCCCCCCCCCCCCC1	575328870	SCZIBYJYLBQQSD-UHFFFAOYSA-N	226.379	5.925	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1ccc(CCC)cc1	37356997	UQKYQULSOKUIOO-HNNXBMFYSA-N	246.394	5.038	0	40	BKAB	
CC(C)(C)P(C1CCCC1)C(C)(C)C	71769566	WUOHCOHOUUTBLE-UHFFFAOYSA-N	214.333	5.008	0	40	BKAB	
C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	401940	IEAUXBMXWDAYID-UHFFFAOYSA-N	249.140	5.055	0	40	BKAB	in-vitro
CCCC1CCC(C2(CC)CCCCC2)CC1	78645779	RRYRMIVOTYQVGZ-UHFFFAOYSA-N	236.443	5.953	0	40	BKAB	
C=C1C=CC(C)(C)CCCC(C)=CCC1	2558001	FNXUOGPQAOCFKU-UHFFFAOYSA-N	204.357	5.035	0	40	BKAB	biogenic,in-vitro
CCCCCCC(=O)c1ccc(CCCC)cc1	95916145	HQCQXJFNHCVBDB-UHFFFAOYSA-N	246.394	5.182	0	40	BKAB	
CCCC[C@H](CC)C[C@H](O)[C@H](CC)CCCC	252894379	VKGMVPAEGSTCFA-XHSDSOJGSA-N	242.447	5.170	0	40	BKAB	
C/C=C(C)\C=C/C[C@@H](C)CCC=C(C)C	104317243	GIBJEWOSWWYJSK-LRULAVAVSA-N	206.373	5.281	0	40	BKAB	
c1ccc(CCCCCCc2ccccc2)cc1	1676557	DVGPMIRVCZNXMD-UHFFFAOYSA-N	238.374	5.032	0	40	BKAB	
C(=C\c1ccccc1)\CC/C=C\c1ccccc1	68564388	GXBNHFMSIXKWHZ-CBIKUMSCSA-N	234.342	5.193	0	40	BKAB	
c1ccc(-c2ccc3oc4ccccc4c3c2)cc1	2583655	GILPRDWSDSCHIU-UHFFFAOYSA-N	244.293	5.253	0	40	BKAB	
CC(C)c1cc(C(C)C)c(S)c(C(C)C)c1	32253579	QLPCAAJSEQIZOP-UHFFFAOYSA-N	236.424	5.346	0	40	BKAB	
CCCCC/C=C\C(F)(F)CCCCCC	95611673	RVJFPOJDNFVRJB-QBFSEMIESA-N	232.358	5.729	0	40	BKAB	
CCCc1cccc2c1sc1ccccc12	2571302	KVKWMMBQRSCLOU-UHFFFAOYSA-N	226.344	5.007	0	40	BKAB	
C[C@@H]1CCCCCCCCCCCCCC1=O	98174940	XJDBBMWXVYBUTB-OAHLLOKOSA-N	238.415	5.277	0	40	BKAB	
C/C(=C/C(C)(C)c1ccccc1)c1ccccc1	86050487	VOOVDZMAQQVAEW-PFONDFGASA-N	236.358	5.068	0	40	BKAB	
CCCC/C=C/C(=C(F)F)c1ccc(F)cc1	66055355	RPFYLUAYEUJUBH-AATRIKPKSA-N	240.268	5.180	0	40	BKAB	
CCCCC=C([C@H]1CCC[C@@H]1C)[C@@H]1CCC[C@@H]1C	104186237	JOHZOKNMLXPXQL-LUKYLMHMSA-N	248.454	5.975	0	40	BKAB	
CC[C@@H]1C(C)=CC[C@]2(C)[C@@H](C)CC[C@@H]2C1(C)C	2060993426	GFHXZYOIDMDOOM-KLZNWCGWSA-N	234.427	5.441	0	40	BKAB	
CC[C@H]1CCC[C@@H]1C(C)(C)C1CCCC1	1569992311	RAPZTVXKQREIMS-JSGCOSHPSA-N	208.389	5.029	0	40	BKAB	
CC(C)C1(C)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21	71782790	QNKXOBXVYUQLSV-YUCXICBCSA-N	234.427	5.275	0	40	BKAB	
CCCC[C@H](CC)CN(CCCC)CCCC	5515013	HVKQOPBXSVRTFF-INIZCTEOSA-N	241.463	5.105	0	40	BKAB	
C=C/C(C)=C\C/C=C(/C)CCC=C(C)C	62233807	CXENHBSYCFFKJS-LOQWIJHWSA-N	204.357	5.202	0	40	BKAB	biogenic,in-vitro
CCCCCc1ccc(C(=O)C(C)(C)CC)cc1	575358970	MRCNCEQSJTYXLW-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
CCC(C)(C)c1ccc(C(C)(C)CC)cc1	2528324	KNLFZJBLNQRLEL-UHFFFAOYSA-N	218.384	5.062	0	40	BKAB	
Cc1sc(C)c2c1[C@@H]1C[C@H](C)CC[C@@H]1C2(C)C	984475	MNSZOBBIEGAEBG-WQAKAFBOSA-N	248.435	5.176	0	40	BKAB	
CCCOC1CCCCCCCCCCC1	5835665	DZWPQZGRFUZEDL-UHFFFAOYSA-N	226.404	5.086	0	40	BKAB	
CC(C)=C1[C@@H]2C=C[C@@H]1c1c(C)c(C)c(C)c(C)c12	101010146	WVDIDPSUSKSMSU-GJZGRUSLSA-N	238.374	5.007	0	40	BKAB	
CC(C)c1cc(C(C)C)c(N(C)C)c(C(C)C)c1	1237669	BBWDTQCFXLRKDM-UHFFFAOYSA-N	247.426	5.123	0	40	BKAB	
CCCCCCc1ccc(C(=O)[C@H](C)CC)cc1	575357660	VPLIJTXOYMLRDP-CQSZACIVSA-N	246.394	5.038	0	40	BKAB	
CC1CCCC(C)CCCC(C)CCC1	71790001	FGQAYKXUIXYFJJ-UHFFFAOYSA-N	210.405	5.419	0	40	BKAB	
CCCC(CCC)C(=O)c1ccccc1C(C)C	310805979	FLCXRJRHHCIMAE-UHFFFAOYSA-N	246.394	5.209	0	40	BKAB	
CC(C)(C)c1ccc2c(c1)C(C)(C)CCC2(C)C	1758714	SANVLOUOKYDPNR-UHFFFAOYSA-N	244.422	5.333	0	40	BKAB	
CC(C)=CC[C@H](C)CC[C@H](C)CCC(C)C	95884392	URRHKOYTHDCSDA-JKSUJKDBSA-N	224.432	5.831	0	40	BKAB	
CCCCC/C=C\[C@@](F)(CC)CCCC	98175113	LADSUXYQKQJWIH-YBEMTRGBSA-N	214.368	5.431	0	40	BKAB	
CCCCC[C@H]1CC[C@H](c2ccc(F)cc2)CC1	100003302	VCIVJVKSOMDCMN-GASCZTMLSA-N	248.385	5.680	0	40	BKAB	
CC[C@H](C[C@H](C)c1ccccc1)c1ccccc1	90414095	LLAAFYZXOLNVLL-JKSUJKDBSA-N	238.374	5.374	0	40	BKAB	in-vitro
CC[C]1C=CC=C1C(C)(C)C1=CCC=C1CC	503990582	DUPCBIGQOMNAGV-UHFFFAOYSA-N	227.371	5.160	0	40	BKAB	
CCCCCCc1ccc(-c2ccccc2)cc1	2166905	XRPVQXPWEVJKTN-UHFFFAOYSA-N	238.374	5.476	0	40	BKAB	
C=Cc1ccccc1/C=C/c1c(C)cc(C)cc1C	2077617	GYPJFUWLOGJUEH-ZHACJKMWSA-N	248.369	5.425	0	40	BKAB	
CC(C)=CCP(C(C)(C)C)C(C)(C)C	169806164	YAWFNMSUKBTQIT-UHFFFAOYSA-N	214.333	5.032	0	40	BKAB	
CC(C)C1=C(C2CCCCC2)C[C@@H](C)CC1	1610539	QAFWFFVYHNVNPM-ZDUSSCGKSA-N	220.400	5.339	0	40	BKAB	
CC(C)=CCC[C@H](C)C/C=C/Cc1ccccc1	68564290	PTYWRLYCUWGYLL-IWAYRVGRSA-N	242.406	5.558	0	40	BKAB	
C1CCC(CCCCOC2CCCCC2)CC1	1696811	NXLHLHCFVBEQRN-UHFFFAOYSA-N	238.415	5.086	0	40	BKAB	
Clc1cc2ccccc2cc1-c1ccccc1	71256792	NJBQVBBSCVZPHZ-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
CCCC1CCC(C2CCC(CC)CC2)CC1	101486469	KORMYSCDCHFFMN-UHFFFAOYSA-N	236.443	5.809	0	40	BKAB	
CC(C)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21	71782788	QNKXOBXVYUQLSV-DNLWUEFJSA-N	234.427	5.275	0	40	BKAB	
CCCCCC(Cl)(CC)CCCCC	104040963	VAJLVFHDHBMJHR-UHFFFAOYSA-N	218.812	5.535	0	40	BKAB	
CCCCc1ccc2sc3ccccc3c2c1	2583659	BEQMTJNPMZQPKZ-UHFFFAOYSA-N	240.371	5.397	0	40	BKAB	
CC(C)=C1C/C=C(\C)CC/C=C(\C)CC1	8234286	GXEGJTGWYVZSNR-SJRHNVSNSA-N	204.357	5.180	0	40	BKAB	biogenic,in-vitro
CC(C)c1ccc(C(C)C)c2ccccc12	90765360	BDJUQNIAPKYGNU-UHFFFAOYSA-N	212.336	5.087	0	40	BKAB	
c1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	1041128	UTGHTKDYFKLHGL-UHFFFAOYSA-N	244.293	5.205	0	40	BKAB	
C/C=C(\C)CC/C=C(\C)CCC=C(C)C	2047767	JXBSHSBNOVLGHF-BUJBXKITSA-N	206.373	5.426	0	40	BKAB	in-vitro
CC[Si](/C=C(/C)C(C)(C)C)(CC)CC	195779889	DPLDHRCPWOTBQX-QXMHVHEDSA-N	212.453	5.027	0	40	BKAB	
Cc1cccc2c1NC1(CCCCCC1)C[C@H]2C	1026064	BWOUCGMRKDIKGD-CQSZACIVSA-N	243.394	5.007	0	40	BKAB	biogenic
CCSc1cc(C)c2cc(CC)ccc(C)c1-2	2101788	ZVYRHTCNNPCOGF-UHFFFAOYSA-N	244.403	5.083	0	40	BKAB	biogenic
CC(C)c1ccc(/C=C2/C=Nc3ccccc32)cc1	17023361	MFJAGKUSJUYANY-WJDWOHSUSA-N	247.341	5.067	0	40	BKAB	
CCCCC[C@H]1CC[C@H](c2ccc(O)cc2)CC1	100015067	QRAZRBGYBYIGRL-GASCZTMLSA-N	246.394	5.246	0	40	BKAB	
CCCCC=C([C@@H]1CCC[C@@H]1C)[C@@H]1CCC[C@@H]1C	104186234	JOHZOKNMLXPXQL-MWDXBVQZSA-N	248.454	5.975	0	40	BKAB	
C(=C\Sc1ccccc1)\Sc1ccccc1	34564873	UHGSEDVQATYWGI-QXMHVHEDSA-N	244.384	5.042	0	40	BKAB	
CCC[C@H](C)c1ccc(C(CC)CC)cc1	54962194	ZMJKPBLBOSIOHA-ZDUSSCGKSA-N	218.384	5.494	0	40	BKAB	
CCCC/C(=C/OC[C@H](CC)CCCC)CC	1685650	NNHJCFOHRZGCJX-QJPKHSJYSA-N	240.431	5.704	0	40	BKAB	
Cc1ccc(C)c(CC[C@@H](C)CCCC(C)C)c1	1703786	GDGPOTBJJLOPRZ-HNNXBMFYSA-N	246.438	5.698	0	40	BKAB	
CC(C)=CCC/C(C)=C1\CC=C(C)CC1	30731544	XBGUIVFBMBVUEG-CCEZHUSRSA-N	204.357	5.180	0	40	BKAB	biogenic,in-vitro
CCCC[C@@H](CC)C(=O)c1ccc(C(C)C)cc1	36819432	ZUNVXGMENHIDAS-CQSZACIVSA-N	246.394	5.209	0	40	BKAB	
Cc1ccc2ccccc2c1/C=C/c1ccccc1	3167914	GLWYHCKEAFFIAT-WYMLVPIESA-N	244.337	5.319	0	40	BKAB	
CCCC1CCC(c2cc(F)cc(F)c2)CC1	96347846	GHOUEKQRKXYGHJ-UHFFFAOYSA-N	238.321	5.039	0	40	BKAB	
Clc1csc2cc(-c3ccccc3)ccc12	228922509	NFGUIGOXTZAGSN-UHFFFAOYSA-N	244.746	5.222	0	40	BKAB	
CC(C)c1ccc(/C=C2\C=Nc3ccccc32)cc1	1735897	MFJAGKUSJUYANY-LFIBNONCSA-N	247.341	5.067	0	40	BKAB	
CC[C@@]1(C)CC[C@@](C)(CC)c2ccc(C)cc21	104324945	RWCYJMONVSSXBD-SJORKVTESA-N	230.395	5.124	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1ccccc1C(C)C	381373983	QNVKEXYHVFKXJK-AWEZNQCLSA-N	246.394	5.209	0	40	BKAB	
CCCCCC[C@H](C)N[C@H](C)CCCCCC	1693419	WFHJRRVARWWPDH-IYBDPMFKSA-N	241.463	5.294	0	40	BKAB	
Cc1cc(C2=CC(C)(C)CC(C)(C)C2)ccc1F	2381660	DGWOCNOIHNULTH-UHFFFAOYSA-N	246.369	5.364	0	40	BKAB	
CCCC[C@H](CC)C[C@@H](O)[C@H](CC)CCCC	252894378	VKGMVPAEGSTCFA-ARFHVFGLSA-N	242.447	5.170	0	40	BKAB	
c1ccc(-c2ccsc2-c2ccccc2)cc1	1038932	RZFOAVRHEGQZRV-UHFFFAOYSA-N	236.339	5.082	0	40	BKAB	
CCCC[C@@H](CC)C(=O)c1c(C)cc(C)cc1C	37354238	CODIMFMZRWMXAM-OAHLLOKOSA-N	246.394	5.011	0	40	BKAB	
CC(C)=CCC[C@]1(C)CCCC(C)(C)C1	98175137	NQWWQJMAXNYHEI-OAHLLOKOSA-N	208.389	5.339	0	40	BKAB	
CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	1653032	KSPSGLZRAWUOKJ-UHFFFAOYSA-N	248.410	5.111	0	40	BKAB	
c1ccc(C(=C2CCCCC2)c2ccccc2)cc1	1585453	PXJUYCDEHIAYHN-UHFFFAOYSA-N	248.369	5.453	0	40	BKAB	
CCCCC/C=C\[C@](F)(CC)CCCC	98175114	LADSUXYQKQJWIH-FZDNWWAKSA-N	214.368	5.431	0	40	BKAB	
CC[C@@H]1CCC[C@@H]1C(C)(C)[C@H]1CCC[C@H]1CC	299888661	SJRCFDWOCMCMGM-WCVJEAGWSA-N	236.443	5.665	0	40	BKAB	
c1ccc(-c2cc3c(ccc4ccccc43)o2)cc1	1007445	FTYUMOGCRQVDMH-UHFFFAOYSA-N	244.293	5.253	0	40	BKAB	
CCCCC(CCCC)(CCCC)CCCC	2564175	WAEWWNSCMZXJML-UHFFFAOYSA-N	240.475	6.734	0	40	BKAB	
CC[C@H]1CCC[C@@H]1C(C)(C)[C@H]1CCC[C@H]1CC	299888660	SJRCFDWOCMCMGM-FZKCQIBNSA-N	236.443	5.665	0	40	BKAB	
CC(C)=CCC[C@H](C)C1=CCC(C)=CC1	85600558	JXZQZARENYGJMK-AWEZNQCLSA-N	204.357	5.035	0	40	BKAB	in-vitro
c1csc(-c2ccc(-c3ccsc3)s2)c1	1861837	AYFTWZXEBAYLHM-UHFFFAOYSA-N	248.397	5.205	0	40	BKAB	in-vitro
CC[C@@H](c1ccccc1)[C@@H](CC)c1ccccc1	2077455	JTJWVUQPSOFEPZ-ROUUACIJSA-N	238.374	5.374	0	40	BKAB	
CC(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1	38142097	DMAOTKUXIGUJMG-QGOAFFKASA-N	246.353	5.377	0	40	BKAB	
CCC(CC)c1cccc(C(CC)CC)c1N	38853718	WRXMUGOMZOGXCX-UHFFFAOYSA-N	233.399	5.076	0	40	BKAB	
Clc1ccc2cccc(-c3ccccc3)c2c1	71256603	UQDKKSMMAKOJFW-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
CC(C)(C)CC(C)(C)C(C)(C)CC(C)(C)C	2528280	QGGICMFBIPBAOB-UHFFFAOYSA-N	226.448	5.911	0	40	BKAB	
CCCCCC[C@@H](C)N[C@H](C)CCCCCC	1693421	WFHJRRVARWWPDH-HZPDHXFCSA-N	241.463	5.294	0	40	BKAB	
CCC/C(=C(/C)c1ccccc1)c1ccccc1	104254047	VSRLHPGHDYXVQT-OBGWFSINSA-N	236.358	5.417	0	40	BKAB	
CCCC/C=C\CCCCCCCCCCO	13550160	RHVMNRHQWXIJIS-WAYWQWQTSA-N	240.431	5.236	0	40	BKAB	in-vitro
CCCC(CCC)C(=O)c1cc(C)c(C)cc1C	166174959	YGLJYEFTRNWRLG-UHFFFAOYSA-N	246.394	5.011	0	40	BKAB	
CC[C@H](c1ccccc1)[C@H](CC)c1ccccc1	2077458	JTJWVUQPSOFEPZ-QZTJIDSGSA-N	238.374	5.374	0	40	BKAB	
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](CC)CC2)CC1	267327334	KORMYSCDCHFFMN-GARHLSDISA-N	236.443	5.809	0	40	BKAB	
CCCC(CCC)C(=O)c1c(C)cc(C)cc1C	211830654	JFOCOHXQAMHFGW-UHFFFAOYSA-N	246.394	5.011	0	40	BKAB	
c1ccc2c(c1)Nc1ccc3ccccc3c1S2	180612	WUTNPRKQMZJXTR-UHFFFAOYSA-N	249.338	5.048	0	40	BKAB	
CC(C)c1ccc(-c2cccc(C(C)C)c2)cc1	2584482	LHNUPUGVRFQTLK-UHFFFAOYSA-N	238.374	5.600	0	40	BKAB	in-vitro
CCCCCc1ccc(C(=O)CC(C)(C)C)cc1	143112242	PZXPYPLTIDSNPH-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
CC(C)c1cc(C(C)(C)C)ccc1OC(C)(C)C	2362804640	DRYWBUMQYSZZDQ-UHFFFAOYSA-N	248.410	5.285	0	40	BKAB	
CC(C)C/C=C\c1c(Cl)cccc1Cl	95611682	YNZAKDLLDIEGQG-UTCJRWHESA-N	229.150	5.053	0	40	BKAB	
CCCCCc1ccc(C(=O)C(CC)CC)cc1	575359023	OPTYBZGLDBRABM-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
CC(C)=CC[C@@H](C)CC[C@H](C)CCC(C)C	2527982	URRHKOYTHDCSDA-HZPDHXFCSA-N	224.432	5.831	0	40	BKAB	
C/C=C(C)/C=C\C[C@@H](C)CCC=C(C)C	104317239	GIBJEWOSWWYJSK-VZXWMTOASA-N	206.373	5.281	0	40	BKAB	
CC[C@]1(C)CC[C@@](C)(CC)c2cc(C)ccc21	1747560	RWCYJMONVSSXBD-IAGOWNOFSA-N	230.395	5.124	0	40	BKAB	
CCc1cc2c(cc1CC)C(C)(C)CCC2(C)C	2558879	ZCGWNQXAIAWRRA-UHFFFAOYSA-N	244.422	5.160	0	40	BKAB	
CCCCC=C([C@H]1CCC[C@H]1C)[C@@H]1CCC[C@@H]1C	104186242	JOHZOKNMLXPXQL-ZYGGUILKSA-N	248.454	5.975	0	40	BKAB	
CC(C)C1(C)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21	71782791	QNKXOBXVYUQLSV-OLXYTISPSA-N	234.427	5.275	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1c(C)cc(C)cc1C	37354240	CODIMFMZRWMXAM-HNNXBMFYSA-N	246.394	5.011	0	40	BKAB	
CC1=CSC(=C2SC(C)=C(C)S2)S1	391996	RJWAYFAUEIUPCS-UHFFFAOYSA-N	246.447	5.186	0	40	BKAB	
CC(C)[C@@H]1CCCC[C@@H]1C1CCCCC1	1713454	XWULVJMSQHXLOJ-LSDHHAIUSA-N	208.389	5.029	0	40	BKAB	
c1ccc2sc(-c3ccc4cc[nH]c4c3)cc2c1	2527004	RAXZRLLHTSSBKZ-UHFFFAOYSA-N	249.338	5.050	0	40	BKAB	
Clc1ccc2c(-c3ccccc3)csc2c1	3131322	YTJOQDYZNJBDSO-UHFFFAOYSA-N	244.746	5.222	0	40	BKAB	
C1=CCCCCCCCCCCCCC1	299888249	BKUVLGADJFPJRI-UHFFFAOYSA-N	208.389	5.628	0	40	BKAB	
C[C@@H](F)COC1CCCCCCCCCCC1	34458444	VHQXJHRYFSCUNJ-CQSZACIVSA-N	244.394	5.034	0	40	BKAB	
COc1ccc(C2CCCCC2)cc1C(C)(C)C	2573124	DOXNIVQEIMDKGU-UHFFFAOYSA-N	246.394	5.040	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1cccc(C(C)C)c1	575358680	ZFFYGWOGWYDWJM-AWEZNQCLSA-N	246.394	5.209	0	40	BKAB	
Cc1ccc(/C=C/c2ccc3ccccc3c2)cc1	43450566	CXELECXZLMQZEW-ZHACJKMWSA-N	244.337	5.319	0	40	BKAB	
CC[C@@H]1CCC[C@H]1C(C)(C)C1CCCC1	1569992313	RAPZTVXKQREIMS-TZMCWYRMSA-N	208.389	5.029	0	40	BKAB	
Cc1ccc(CC[C@@H](C)c2ccc(C)cc2)cc1	104376720	UIJQNSFKBMRDKM-MRXNPFEDSA-N	238.374	5.040	0	40	BKAB	
Cc1sc(C)c2c1[C@@H]1C[C@@H](C)CC[C@H]1C2(C)C	17118126	MNSZOBBIEGAEBG-ZWKOPEQDSA-N	248.435	5.176	0	40	BKAB	
CCCCCCc1ccc(C(=O)CC(C)C)cc1	225543457	LJGGXUWRUPAZTK-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
CCC[C@H]1CC[C@H](c2cc(F)cc(F)c2)CC1	100103779	GHOUEKQRKXYGHJ-TXEJJXNPSA-N	238.321	5.039	0	40	BKAB	
Cc1cccc(-c2cc3cc(Cl)ccc3o2)c1	196917168	BLNJLVMGDHBZKG-UHFFFAOYSA-N	242.705	5.062	0	40	BKAB	
CCCC(CCC)C(=O)c1ccc(C(C)C)cc1	211904827	YVKPILOQWRMXDW-UHFFFAOYSA-N	246.394	5.209	0	40	BKAB	
Cc1sc(C)c2c1[C@H]1C[C@H](C)CC[C@H]1C2(C)C	4419595	MNSZOBBIEGAEBG-JIMOISOXSA-N	248.435	5.176	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1cc(C)c(C)cc1C	166166065	RYVLUQHMWFPADZ-HNNXBMFYSA-N	246.394	5.011	0	40	BKAB	
CCCCOC1CCCCCCCCCCC1	44135071	LLMOAAOCOBGLQZ-UHFFFAOYSA-N	240.431	5.476	0	40	BKAB	
CCCCCC[C@H](CCCCC)c1ccccc1	2173417	ZYHJQFMTTFCBKH-KRWDZBQOSA-N	246.438	6.321	0	40	BKAB	biogenic,in-vitro
CCCC[C@@H](CC)C(=O)c1cc(C)c(C)cc1C	166165952	RYVLUQHMWFPADZ-OAHLLOKOSA-N	246.394	5.011	0	40	BKAB	
Cc1cc(C)cc(Cc2ccc3ccccc3c2)c1	1725515	QWYNHGPSBUKYDG-UHFFFAOYSA-N	246.353	5.047	0	40	BKAB	
CCCCCC(Cl)(CCCC)CCCCC	90429942	KIKMZPHFJLZHMW-UHFFFAOYSA-N	246.866	6.315	0	40	BKAB	
CCCCCC[C@H](C)Sc1ccccc1	3137111	LMOZXJDYSXPJGF-ZDUSSCGKSA-N	222.397	5.138	0	40	BKAB	
CC(C)=CCC/C(C)=C1/CC=C(C)CC1	59588412	XBGUIVFBMBVUEG-PFONDFGASA-N	204.357	5.180	0	40	BKAB	endogenous,in-man
CCCCCC1CCC(c2ccc(F)cc2)CC1	59796838	VCIVJVKSOMDCMN-UHFFFAOYSA-N	248.385	5.680	0	40	BKAB	
CCCCCC(O)(CCCC)CCCCC	1587704	UCURXCBXAJLXLB-UHFFFAOYSA-N	228.420	5.068	0	40	BKAB	
CCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1	100003367	OXBRRUNAAVNTOZ-GASCZTMLSA-N	246.394	5.159	0	40	BKAB	
CCCCCC[C@H](C)N[C@@H](C)CCCCCC	1693420	WFHJRRVARWWPDH-HOTGVXAUSA-N	241.463	5.294	0	40	BKAB	
CCCc1ccc2sc3ccccc3c2c1	2583658	YZWKFCFQDAGRAY-UHFFFAOYSA-N	226.344	5.007	0	40	BKAB	
CCCC[C@@H](CC)COC[C@H](CC)CCCC	2522821	YHCCCMIWRBJYHG-HZPDHXFCSA-N	242.447	5.436	0	40	BKAB	in-vitro
CC(C)CCCC[C@@H](C)CCCC(C)C	2528287	FONXOARHSFUBAN-OAHLLOKOSA-N	212.421	5.665	0	40	BKAB	biogenic,in-vitro
Clc1cccc2cccc(-c3ccccc3)c12	71256909	OWLWRCIPYAHELG-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
COC/C=C(/C)CC/C=C(\C)CCC=C(C)C	16929495	HZDZRGKULMGCJE-HDVIWIBHSA-N	236.399	5.052	0	40	BKAB	
CCCCOc1ccc(C2=CC[C@@H](C)CC2)cc1	2022883	QRJIXUVMEVFVTG-CQSZACIVSA-N	244.378	5.069	0	40	BKAB	
CC(C)c1ccc(/C=C2/C=Cc3ccccc32)cc1	90765451	DMAOTKUXIGUJMG-AQTBWJFISA-N	246.353	5.377	0	40	BKAB	
Clc1ccc(-c2ccc3ccccc3c2)cc1	80900007	NWBYMXFSRXFVQK-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
F/C1=C/CCCCCCCCCCCCC1	98174939	SCZIBYJYLBQQSD-FYWRMAATSA-N	226.379	5.925	0	40	BKAB	
C1CCC(C2CCC(C3CCCCC3)CC2)CC1	1701494	OHLFVTCARHBZDH-UHFFFAOYSA-N	248.454	5.953	0	40	BKAB	
CCCCC=C([C@@H]1CCC[C@@H]1C)[C@@H]1CCC[C@H]1C	104186241	JOHZOKNMLXPXQL-YYIAUSFCSA-N	248.454	5.975	0	40	BKAB	
CC[C@H]1CCC[C@H]1C(C)(C)C1CCCC1	1569992310	RAPZTVXKQREIMS-GXTWGEPZSA-N	208.389	5.029	0	40	BKAB	
c1ccc2c(c1)Nc1cc3ccccc3cc1S2	1574246	IWKDFAWZFVGWAH-UHFFFAOYSA-N	249.338	5.048	0	40	BKAB	
C1=CC2=C3CCCC[C@@H]3[C@@H]3CCCC[C@H]3[C@H]2C=C1	255004111	OQSNGGIKIXDODT-PLYYQAHHSA-N	240.390	5.035	0	40	BKAB	
CC1=C(c2ccccc2)CC(c2ccccc2)=C1C	135822918	IAFLAEZJADSSFK-UHFFFAOYSA-N	246.353	5.338	0	40	BKAB	
C=C(c1ccccc1Cl)c1ccccc1Cl	96171604	FWHXOVFIPFUIPY-UHFFFAOYSA-N	249.140	5.055	0	40	BKAB	
CCCC[C@@H](CC)C(=O)c1ccccc1C(C)C	381374379	QNVKEXYHVFKXJK-CQSZACIVSA-N	246.394	5.209	0	40	BKAB	
c1ccc(-c2cc3cc4ccccc4oc-3c2)cc1	4813939	OQBWOAGNWAIRAL-UHFFFAOYSA-N	244.293	5.205	0	40	BKAB	
CCCC/C(=C\OC[C@@H](CC)CCCC)CC	1685653	NNHJCFOHRZGCJX-KGAUPUERSA-N	240.431	5.704	0	40	BKAB	
Cc1cc(-c2ccccc2)cc(C)c2cccc1-2	8387012	VZINPMRSBOEDPV-UHFFFAOYSA-N	232.326	5.075	0	40	BKAB	
C1=C(c2ccc(-c3ccccc3)cc2)CCCC1	1561987	VIYQGOISILNEEU-UHFFFAOYSA-N	234.342	5.311	0	40	BKAB	
c1ccc(C2CCCCC2)c(C2CCCCC2)c1	1682107	OQXMLPWEDVZNPA-UHFFFAOYSA-N	242.406	5.782	0	40	BKAB	
CC[C@H](c1ccccc1)[C@@H](CC)c1ccccc1	2077456	JTJWVUQPSOFEPZ-HDICACEKSA-N	238.374	5.374	0	40	BKAB	
c1ccc(-c2cccc3c2oc2ccccc23)cc1	2583656	JQIHNXZEJUGOSG-UHFFFAOYSA-N	244.293	5.253	0	40	BKAB	
c1ccc2c(c1)Nc1c(ccc3ccccc13)S2	1507784	PGIGZWJIJSINOD-UHFFFAOYSA-N	249.338	5.048	0	40	BKAB	
C/C=C\[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1	584578761	IASLDLGGHXYCEO-YGOMSEFUSA-N	248.454	5.975	0	40	BKAB	
CCC(C)(C)c1cccc(C(C)(C)CC)c1	2564166	VMFPJVIZINYTRD-UHFFFAOYSA-N	218.384	5.062	0	40	BKAB	
C/C=C\C1CCC(C2CCC(CCC)CC2)CC1	59796875	IASLDLGGHXYCEO-HYXAFXHYSA-N	248.454	5.975	0	40	BKAB	
CCCCCC[C@@H](C)Sc1ccccc1	3137110	LMOZXJDYSXPJGF-CYBMUJFWSA-N	222.397	5.138	0	40	BKAB	
CCCCc1cccc2c1sc1ccccc12	2583647	QKPDLQBMDMCYQW-UHFFFAOYSA-N	240.371	5.397	0	40	BKAB	
C/C1=C\CC/C(C)=C/CC/C(C)=C/CC1	49952233	XOTMHDVYZZBKEJ-NQJXNNKBSA-N	204.357	5.180	0	40	BKAB	
C1=C[C@@H](c2ccc([C@@H]3CC=CCC3)cc2)CCC1	145483261	TVBYFUMVFJKKNJ-HZPDHXFCSA-N	238.374	5.334	0	40	BKAB	in-vitro
c1ccc2sc(-c3ccc4[nH]ccc4c3)cc2c1	2526982	PHDNOIUJFAIQBO-UHFFFAOYSA-N	249.338	5.050	0	40	BKAB	
CC(C)C1=C(C2CCCCC2)C[C@H](C)CC1	104141484	QAFWFFVYHNVNPM-CYBMUJFWSA-N	220.400	5.339	0	40	BKAB	
CC(C)=CCC[C@H](C)[C@H]1CC=C(C)CC1	95884161	DHEICURLUADSKR-GJZGRUSLSA-N	206.373	5.115	0	40	BKAB	
CC(C)(C)CC(C)(C)Sc1ccsc1	1669522	LBVNNKJXVRIALD-UHFFFAOYSA-N	228.426	5.055	0	40	BKAB	
CCCC[C@H](CC)C[C@@H](O)[C@@H](CC)CCCC	95864357	VKGMVPAEGSTCFA-HRCADAONSA-N	242.447	5.170	0	40	BKAB	
Cc1ccc(C)c(Nc2ccc3ccccc3c2)c1	1848277	DSOZVUHAMFENBG-UHFFFAOYSA-N	247.341	5.200	0	40	BKAB	
CCCC[C@@H](CC)CN(CCCC)CCCC	2582055	HVKQOPBXSVRTFF-MRXNPFEDSA-N	241.463	5.105	0	40	BKAB	
C(=C\c1ccccc1)\CC/C=C/c1ccccc1	68564392	GXBNHFMSIXKWHZ-JTAXDKCCSA-N	234.342	5.193	0	40	BKAB	
Cc1ccc(CC[C@H](C)c2ccc(C)cc2)cc1	1685169	UIJQNSFKBMRDKM-INIZCTEOSA-N	238.374	5.040	0	40	BKAB	
CCCCCCP(C(C)(C)C)C(C)(C)C	91252527	IDQHPFZYGCBCIO-UHFFFAOYSA-N	230.376	5.646	0	40	BKAB	
Clc1ccc2ccccc2c1-c1ccccc1	71256747	FTUTWDLYQWBYGB-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
CCCCCC1CCC(c2ccccc2)CC1	66351955	FCAWXWGFZYRQJZ-UHFFFAOYSA-N	230.395	5.541	0	40	BKAB	
CCCCCc1ccc(C(=O)[C@@H](C)CCC)cc1	575359167	WFMWQMXXTCBKKV-AWEZNQCLSA-N	246.394	5.038	0	40	BKAB	
Cc1ccccc1-c1cc2cc(Cl)ccc2o1	216944073	KVCRNIMXWDOQHK-UHFFFAOYSA-N	242.705	5.062	0	40	BKAB	
c1cc(-c2cccs2)cc(-c2cccs2)c1	343194	RLAVULCSJXKELC-UHFFFAOYSA-N	242.368	5.144	0	40	BKAB	
CCCC/C(=C/OC[C@@H](CC)CCCC)CC	1685652	NNHJCFOHRZGCJX-MDJJKAFGSA-N	240.431	5.704	0	40	BKAB	
CC[C@@H](C[C@@H](C)c1ccccc1)c1ccccc1	90414092	LLAAFYZXOLNVLL-CVEARBPZSA-N	238.374	5.374	0	40	BKAB	in-vitro
Cc1cccc2c1NC1(CCCCCC1)C[C@@H]2C	1026066	BWOUCGMRKDIKGD-AWEZNQCLSA-N	243.394	5.007	0	40	BKAB	biogenic
c1ccc(-c2c[s+]cc(-c3ccccc3)c2)cc1	4984504	VLGADBZEXPBQSF-UHFFFAOYSA-N	249.358	5.363	0	40	BKAB	
CCCCCCc1ccc(C(=O)CCCC)cc1	200653017	ZZEYGOUXGZXRJT-UHFFFAOYSA-N	246.394	5.182	0	40	BKAB	
Cc1cc(C2=CCCCC2)c2ccccc2c1C	1745172	BXMCEYGORHOAEI-UHFFFAOYSA-N	236.358	5.414	0	40	BKAB	
Cc1sc(C)c2c1[C@H]1C[C@H](C)CC[C@@H]1C2(C)C	4419594	MNSZOBBIEGAEBG-ICCXJUOJSA-N	248.435	5.176	0	40	BKAB	
CCCCCCP(=O)(CCCC)CCCC	1756204	IOEIIVUUHFHIBG-UHFFFAOYSA-N	246.375	5.530	0	40	BKAB	
C/C=C(C)/C=C/C[C@@H](C)CCC=C(C)C	1651058	GIBJEWOSWWYJSK-RGUZAKIQSA-N	206.373	5.281	0	40	BKAB	
CCCC1(CCC)CCC(CCC)(CCC)N1	1803595	CYVMCNWCNMEVJB-UHFFFAOYSA-N	239.447	5.048	0	40	BKAB	
O=C1CCCCCCC=CCCCCCCC1	299888833	ZGEHHVDYDNXYMW-UHFFFAOYSA-N	236.399	5.197	0	40	BKAB	
CC(C)CCC[C@@H](C)CCCc1ccccc1	2558863	STMINNULIMUIHI-MRXNPFEDSA-N	232.411	5.472	0	40	BKAB	
C/C=C/[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1	100021699	IASLDLGGHXYCEO-KCZYPMBYSA-N	248.454	5.975	0	40	BKAB	
Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C	2568001	NCSVCMFDHINRJE-UHFFFAOYSA-N	238.374	5.072	0	40	BKAB	
CC[C@@H]1CCC[C@@H]1C(C)(C)C1CCCC1	1569992312	RAPZTVXKQREIMS-OCCSQVGLSA-N	208.389	5.029	0	40	BKAB	
CC[C@@H]1C(C)=CC[C@@]2(C)[C@@H](C)CC[C@@H]2C1(C)C	2060993425	GFHXZYOIDMDOOM-HWMZRRJGSA-N	234.427	5.441	0	40	BKAB	
CC[Si](/C=C(\C)C(C)(C)C)(CC)CC	195779887	DPLDHRCPWOTBQX-VAWYXSNFSA-N	212.453	5.027	0	40	BKAB	
CCCCC1CCC(c2ccccc2)CC1	2568197	WMWOAQARUZYORF-UHFFFAOYSA-N	216.368	5.151	0	40	BKAB	
CCCCCCC(=O)c1ccc(C(C)(C)C)cc1	95916159	JHVZZROGZAGDLO-UHFFFAOYSA-N	246.394	5.137	0	40	BKAB	
CC(C)C12CC3(C)CC(C)(CC(C)(C3)C1)C2	58158340	JEAMTJCSSJYDRX-UHFFFAOYSA-N	220.400	5.029	0	40	BKAB	
c1ccc2cc(-c3cc4ccccc4o3)ccc2c1	39151382	VFAQWWHSQWREJR-UHFFFAOYSA-N	244.293	5.253	0	40	BKAB	
CCC[C@@H](C)c1ccc(C(CC)CC)cc1	54962192	ZMJKPBLBOSIOHA-CYBMUJFWSA-N	218.384	5.494	0	40	BKAB	
CC(C)c1cccc(C(C)C)c1OC(C)(C)C	2362804637	DIJATWAUVFZRSG-UHFFFAOYSA-N	234.383	5.111	0	40	BKAB	
CCCC[C@H](CC)C(=O)c1ccc(C(C)C)cc1	36819433	ZUNVXGMENHIDAS-AWEZNQCLSA-N	246.394	5.209	0	40	BKAB	
CC(C)(C)c1cc(C2CC2)cc(C(C)(C)C)c1	1857793639	NXCIFZRSARLUFP-UHFFFAOYSA-N	230.395	5.159	0	40	BKAB	
CCCC[C@H](CC)COC[C@@H](CC)CCCC	5515103	YHCCCMIWRBJYHG-HOTGVXAUSA-N	242.447	5.436	0	40	BKAB	in-vitro
C=C/C(C)=C\C/C=C(\C)CCC=C(C)C	1531531	CXENHBSYCFFKJS-OXYODPPFSA-N	204.357	5.202	0	40	BKAB	in-vitro
CC(C)CCCC[C@H](C)CCCC(C)C	85972434	FONXOARHSFUBAN-HNNXBMFYSA-N	212.421	5.665	0	40	BKAB	in-vitro
CCCc1ccc(C(=O)C(CCC)CCC)cc1	211904441	UOPPXHIXUQDELR-UHFFFAOYSA-N	246.394	5.038	0	40	BKAB	
Clc1ccc(/C=C\c2ccc(Cl)cc2)cc1	83306869	WELCIURRBCOJDX-UPHRSURJSA-N	249.140	5.164	0	40	BKAB	
CCCCCCc1ccccc1CCCCCC	59950095	GVSYDCGFYSVNAX-UHFFFAOYSA-N	246.438	5.932	0	40	BKAB	
c1csc(-c2ccsc2-c2cccs2)c1	1861832	SBVKMIQOXJYJIM-UHFFFAOYSA-N	248.397	5.205	0	40	BKAB	in-vitro
C=C/C(C)=C/C/C=C(/C)CCC=C(C)C	62233804	CXENHBSYCFFKJS-DZKMRSEMSA-N	204.357	5.202	0	40	BKAB	endogenous,in-man
O=C1CCCCCCCCCCCCCCC1	5189327	LXJDKGYSHYYKFJ-UHFFFAOYSA-N	238.415	5.421	0	40	BKAB	
CC(C)C1(C)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21	71782789	QNKXOBXVYUQLSV-WCVJEAGWSA-N	234.427	5.275	0	40	BKAB	
CC[C@@]1(C)CC[C@@](C)(CC)c2cc(C)ccc21	1747558	RWCYJMONVSSXBD-DLBZAZTESA-N	230.395	5.124	0	40	BKAB	
CCCCCc1ccc(C(=O)[C@H](C)CCC)cc1	575359169	WFMWQMXXTCBKKV-CQSZACIVSA-N	246.394	5.038	0	40	BKAB	
C/C=C/[C@H]1CC[C@H](C2CC[C](CCC)CC2)CC1	1560405336	HIYFGLFTTHSETG-COCPLYCTSA-N	247.446	5.934	0	40	BKAB	
C1=C[C@@H](c2ccc([C@H]3CC=CCC3)cc2)CCC1	145483057	TVBYFUMVFJKKNJ-JKSUJKDBSA-N	238.374	5.334	0	40	BKAB	in-vitro
C(=Cc1ccccc1)CCC=Cc1ccccc1	2049241031	GXBNHFMSIXKWHZ-UHFFFAOYSA-N	234.342	5.193	0	40	BKAB	
CC(C)=C(c1ccccc1)c1cc2ccccc2[nH]1	1023895	KQLVCNLGFSXXHO-UHFFFAOYSA-N	247.341	5.010	0	40	BKAB	
C1=CC2=C3CCCC[C@@H]3[C@@H]3CCCC[C@H]3[C@@H]2C=C1	255004112	OQSNGGIKIXDODT-SIUPPRGNSA-N	240.390	5.035	0	40	BKAB	
CCCCC[P@](=O)(CCC(C)C)CC(C)C	1712128	TZNAFVJJTCYGNE-INIZCTEOSA-N	246.375	5.242	0	40	BKAB	
CC(C)=CCC[C@@H](C)CCOc1cccc(C)c1	6491089	ALHUXPLJZZPGEO-OAHLLOKOSA-N	246.394	5.146	0	40	BKAB	
CC(C)c1cc(C(C)C)c2ccccc2c1	90765013	JDBFIFNXALGSOF-UHFFFAOYSA-N	212.336	5.087	0	40	BKAB	
CC(C)=CCC[C@@]1(C)CCCC(C)(C)C1	98175138	NQWWQJMAXNYHEI-HNNXBMFYSA-N	208.389	5.339	0	40	BKAB	
CC(C)[C@H]1CCCC[C@H]1C1CCCCC1	1713451	XWULVJMSQHXLOJ-CABCVRRESA-N	208.389	5.029	0	40	BKAB	
Clc1ccc2c(-c3ccccc3)cccc2c1	71256913	ZJHZZASINWAVKC-UHFFFAOYSA-N	238.717	5.160	0	40	BKAB	
COC/C=C(\C)CC/C=C(/C)CCC=C(C)C	5082620	HZDZRGKULMGCJE-RWIOWDNPSA-N	236.399	5.052	0	40	BKAB	
CC1=C(c2ccccc2)C(c2ccccc2)=C(C)C1	72481851	AHYOOLJNGSEKQO-UHFFFAOYSA-N	246.353	5.338	0	40	BKAB	
CCOc1ccc(CCCCCCC(C)C)cc1	2509838	IRTXCPKNZUZNMH-UHFFFAOYSA-N	248.410	5.234	0	40	BKAB	
CCCCC[P@@](=O)(CCC(C)C)CC(C)C	5551439	TZNAFVJJTCYGNE-MRXNPFEDSA-N	246.375	5.242	0	40	BKAB	
CC(C)=CCC[C@H](C)CCOc1cccc(C)c1	1733561	ALHUXPLJZZPGEO-HNNXBMFYSA-N	246.394	5.146	0	40	BKAB	
COC/C=C(/C)CC/C=C(/C)CCC=C(C)C	16929499	HZDZRGKULMGCJE-CYRKZOTCSA-N	236.399	5.052	0	40	BKAB	
CCCCCC(c1ccccc1)c1ccccc1	2579251	BXINIXQKBCSKKR-UHFFFAOYSA-N	238.374	5.399	0	40	BKAB	
CCc1ccc2c3c(cccc13)-c1ccccc1-2	2539111	JXUOLJXLPIIRTP-UHFFFAOYSA-N	230.310	5.050	0	40	BKAB	
CC(C)=C1[C@@H]2C=C[C@H]1c1c(C)c(C)c(C)c(C)c12	71782703	WVDIDPSUSKSMSU-GASCZTMLSA-N	238.374	5.007	0	40	BKAB	
C(=C/c1ccccc1)\CC/C=C/c1ccccc1	68564396	GXBNHFMSIXKWHZ-YDWXAUTNSA-N	234.342	5.193	0	40	BKAB	
CC(C)COC1CCCCCCCCCCC1	5441469	ZKLBAFOZTKRQFK-UHFFFAOYSA-N	240.431	5.332	0	40	BKAB	
Cc1sc(C)c2c1[C@@H]1C[C@H](C)CC[C@H]1C2(C)C	4419596	MNSZOBBIEGAEBG-OASPWFOLSA-N	248.435	5.176	0	40	BKAB	
C=C(c1ccc(Cl)cc1)c1ccccc1Cl	1690475	BGXXQIDDCWYHIL-UHFFFAOYSA-N	249.140	5.055	0	40	BKAB	biogenic,in-vitro
CC(C)[C@H]1CCCC[C@@H]1C1CCCCC1	1713453	XWULVJMSQHXLOJ-HUUCEWRRSA-N	208.389	5.029	0	40	BKAB	
Cc1ccc(C)c(CC[C@H](C)CCCC(C)C)c1	2528312	GDGPOTBJJLOPRZ-OAHLLOKOSA-N	246.438	5.698	0	40	BKAB	
Cc1ccc(-c2cc3cc(Cl)ccc3o2)cc1	39242799	UKIMTUMHTUIMLW-UHFFFAOYSA-N	242.705	5.062	0	40	BKAB	
C1=C[C@H](c2ccc([C@H]3CC=CCC3)cc2)CCC1	145482613	TVBYFUMVFJKKNJ-HOTGVXAUSA-N	238.374	5.334	0	40	BKAB	in-vitro
CCCCCC[C@H](C)Oc1ccccc1Cl	1732346	VBYDZUSHNABSKJ-LBPRGKRZSA-N	240.774	5.078	0	40	BKAB	
Cc1cc2cccc(CCCC(C)C)c2cc1C	2558881	FHYUZVPVYYWKMR-UHFFFAOYSA-N	240.390	5.435	0	40	BKAB	
CCCC[C@@H](CC)C(=O)c1cccc(C(C)C)c1	575358681	ZFFYGWOGWYDWJM-CQSZACIVSA-N	246.394	5.209	0	40	BKAB	
CCCC/C(=C\OC[C@H](CC)CCCC)CC	1685651	NNHJCFOHRZGCJX-UGEDRFTOSA-N	240.431	5.704	0	40	BKAB	
CCCCCC[C@@H](CCCCC)c1ccccc1	2173415	ZYHJQFMTTFCBKH-QGZVFWFLSA-N	246.438	6.321	0	40	BKAB	biogenic,in-vitro
CC/C=C\CCCC/C=C\c1ccccc1	95611751	CPDQHHCZYZGQML-ROQQUSOJSA-N	214.352	5.226	0	40	BKAB	
CCC/C=C/C=C/CCCCCCCCCO	2040077	CIVIWCVVOFNUST-YTXTXJHMSA-N	238.415	5.012	0	40	BKAB	in-vivo
C1=C[C@H](c2ccc([C@@H]3CC=CCC3)cc2)CCC1	145482816	TVBYFUMVFJKKNJ-CVEARBPZSA-N	238.374	5.334	0	40	BKAB	in-vitro
Cc1sc(C)c2c1[C@@H]1C[C@@H](C)CC[C@@H]1C2(C)C	17118128	MNSZOBBIEGAEBG-BIMULSAOSA-N	248.435	5.176	0	40	BKAB	
CC(C)OC1CCCCCCCCCCC1	44135077	GTVITUZSWANKRK-UHFFFAOYSA-N	226.404	5.085	0	40	BKAB	
C/C=C(C)\C=C\C[C@@H](C)CCC=C(C)C	104317248	GIBJEWOSWWYJSK-PFBMOGJJSA-N	206.373	5.281	0	40	BKAB	
CC(C)=CCC[C@@H](C)[C@@H]1CC=C(C)CC1	95884163	DHEICURLUADSKR-HUUCEWRRSA-N	206.373	5.115	0	40	BKAB	
CC(C)CCC[C@H](C)CCCc1ccccc1	95863261	STMINNULIMUIHI-INIZCTEOSA-N	232.411	5.472	0	40	BKAB	
CC(C)=CC[C@@H](C)CC[C@@H](C)CCC(C)C	95884394	URRHKOYTHDCSDA-CVEARBPZSA-N	224.432	5.831	0	40	BKAB