smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Clc1cccc(Cl)c1Oc1ccccc1	6116032	IRLZOQDGEAEIPX-UHFFFAOYSA-N	239.101	4.786	0	30	BJAC	
CC(C)c1cc(C(C)C)c(C(C)C)cc1O	33604970	MMALDENJQINSHY-UHFFFAOYSA-N	220.356	4.762	0	30	BJAC	
CN(c1ccccc1)c1ccc2ccccc2c1	14652005	WXXHOQJPLCZXLB-UHFFFAOYSA-N	233.314	4.608	0	30	BJAC	
C[C@@H]1C[C@@H]2CCCCCCCCCC[C@H]2O1	604973088	GYUGXFDKYNWRDY-QLFBSQMISA-N	224.388	4.695	0	30	BJAC	
c1ccc(Oc2cccc3sccc23)cc1	37597697	HFKNWNGNAYJIJJ-UHFFFAOYSA-N	226.300	4.694	0	30	BJAC	
Cc1ccc([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c(O)c1	256170298	NYYGACIUGBJQHR-HACGYAERSA-N	244.378	4.630	0	30	BJAC	
Clc1ccccc1-c1nccc2ccccc12	44137912	XCBXOXQHBSFYBO-UHFFFAOYSA-N	239.705	4.555	0	30	BJAC	
CCCCCC(=O)C[C@@H](C)CCC=C(C)C	5820102	YPCQEZZZPUSVEB-AWEZNQCLSA-N	224.388	4.908	0	30	BJAC	
FC(F)(F)c1ccccc1C1CCCCC1	75841212	GOOGWXNFRXEGCO-UHFFFAOYSA-N	228.257	4.753	0	30	BJAC	
CCCCC(=O)OCC[C@H](C)CCCC(C)C	33611030	LMPYVHIIYCATHK-CQSZACIVSA-N	242.403	4.572	0	30	BJAC	
CC(=O)[C@@]1(C)CC(CCC=C(C)C)=CC[C@H]1C	6030731	YNSQAMYQFKBNTH-CJNGLKHVSA-N	234.383	4.684	0	30	BJAC	
CC1=CCC[C@H](C)[C@H]2CC(=C(C)C)C[C@@H]12	90396418	UZBRCASTOVHNDC-AEGPPILISA-N	204.357	4.725	0	30	BJAC	
CCCC/C=C/CCC/C=C/CCCC(=O)O	33839434	YPKRJWROUUCRLV-RINXSNKBSA-N	238.371	4.714	0	30	BJAC	
c1ccc(SCSC2CCCCC2)cc1	2265351353	FMUKNLZGSNAHNH-UHFFFAOYSA-N	238.421	4.802	0	30	BJAC	
Cc1ccc2c(c1C)[C@H](C)c1ccccc1O2	96327794	XNMYTGLPCMIQOS-GFCCVEGCSA-N	224.303	4.561	0	30	BJAC	
CCCCOCC[C@@H](C)CCC=C(C)C	5821462	ZEBHRRNMSFKVIM-AWEZNQCLSA-N	212.377	4.576	0	30	BJAC	
C=CC=C(c1ccc(F)cc1)c1ccc(F)cc1	100046198	JTACHUIAXFOWNK-UHFFFAOYSA-N	242.268	4.583	0	30	BJAC	
CC(C)CCCCCCC1(O)CCCCC1	201270469	GDWQPPQLAQZNAX-UHFFFAOYSA-N	226.404	4.678	0	30	BJAC	
CC(C)[C@@H]1C/C=C/CC/C=C/CC(C)(C)/C=N/1	136370927	BUAVBORLHRCLMY-JFPIDABGSA-N	233.399	4.794	0	30	BJAC	
FC(F)(F)/C(=C\c1ccccc1)c1ccccc1	3645654	RTSUHIVNLKAOKO-KAMYIIQDSA-N	248.247	4.790	0	30	BJAC	
CC1=C[C@@H]2C(=CC1)C(C)=CC[C@H]2C(C)C	85880356	KGEVYKNFJQYULL-ZFWWWQNUSA-N	202.341	4.501	0	30	BJAC	endogenous,in-man
CCCC[C@H](CC)[C@H]1Sc2ccccc2N1C	39118861	KRQGGVCQVXLFFR-SWLSCSKDSA-N	249.423	4.771	0	30	BJAC	
CC(C)c1ccc(C(C)C)c(Br)c1	71869698	KSFMKBVDTMONEL-UHFFFAOYSA-N	241.172	4.696	0	30	BJAC	
C(=C/c1ccccc1)\C/C=C/c1ccccc1	83252749	UORWAUAKEOUUND-VOMDNODZSA-N	220.315	4.803	0	30	BJAC	
CC[C@@H](C)CCCC(C)(C)OC(=O)CC(C)C	33638351	ZUDNDYNFMGZVBR-CYBMUJFWSA-N	242.403	4.571	0	30	BJAC	
CCCCCC(=O)C[C@H](C)CCC=C(C)C	5820103	YPCQEZZZPUSVEB-CQSZACIVSA-N	224.388	4.908	0	30	BJAC	
CC(C)=C1CCC2=CCC[C@@H](C)[C@]2(C)C1	85725368	USADAYYQBBHRCI-DOMZBBRYSA-N	204.357	4.869	0	30	BJAC	
c1ccc2c(NC3CCCCC3)cccc2c1	5162907	YIQWDPAMIIALCM-UHFFFAOYSA-N	225.335	4.584	0	30	BJAC	
CC(C)=CCC[C@H](C)/C(C=O)=C\c1ccccc1	38635794	RPFIDUPEXBETGK-ZKMNFCBKSA-N	242.362	4.651	0	30	BJAC	
CCCCCCC(CCCCCC)OC(C)=O	5820252	PCPNTHIGZZIBJI-UHFFFAOYSA-N	242.403	4.859	0	30	BJAC	
Cc1nc(-c2sc3ccccc3c2C)cs1	172269	DNFUPOFGYLMMTA-UHFFFAOYSA-N	245.372	4.642	0	30	BJAC	
C=C(C=Cc1ccccc1)/C=C/c1ccccc1	2265352394	GKTRPKKUJPPWID-UHXHPCDOSA-N	232.326	4.969	0	30	BJAC	
CCCC=C1c2ccccc2-c2ccccc21	196160694	LJFOAHNIFBJWDP-UHFFFAOYSA-N	220.315	4.899	0	30	BJAC	
CC(=O)c1cc(C(C)C)cc2c1CCCC2(C)C	38869238	OKPIBWXRBVGBMS-UHFFFAOYSA-N	244.378	4.627	0	30	BJAC	
CCCSc1coc(C)c1SCCC	86864283	MIXOCJNSBZRZDR-UHFFFAOYSA-N	230.398	4.592	0	30	BJAC	
CCOCOC1CCCCCCCCCCC1	5859128	VQNUNMBDOKEZHS-UHFFFAOYSA-N	242.403	4.670	0	30	BJAC	
c1ccc(Oc2ccc3ccccc3c2)cc1	21999362	IYDAQAZENRCVOL-UHFFFAOYSA-N	220.271	4.632	0	30	BJAC	
C=CCCCC(C)(C)CCCCC(C)=O	2009338	DRZDSBRYQFSOBQ-UHFFFAOYSA-N	210.361	4.518	0	30	BJAC	
CCC[C@H](O)CC[C@@H]1[C@H](C)CC[C@H](C)C1(C)C	141459697	ZXEXKFFXTYZXJT-CBBWQLFWSA-N	240.431	4.636	0	30	BJAC	
CC(=O)[C@@H]1CC/C(C)=C\CC/C(C)=C\C/C=C\1C	111424349	QWAUHUKNKGMBBD-JCKROORKSA-N	246.394	4.995	0	30	BJAC	
CCCSc1cccc(C)c1SCCC	86864282	VGWXPAQFJOSIAL-UHFFFAOYSA-N	240.437	4.999	0	30	BJAC	
C[C@@H]1CCCCCCCCc2cccc(n2)C1	5423470	IMNKABOILQOFDL-CQSZACIVSA-N	231.383	4.547	0	30	BJAC	biogenic,in-vitro
CC[C@H](C)c1cc(C)cc([C@@H](C)CC)c1O	3643395	ZTCKSOLTLREDHC-RYUDHWBXSA-N	220.356	4.728	0	30	BJAC	
CC[C@H](C)CCCC(C)(C)OC(=O)CC(C)C	33638353	ZUDNDYNFMGZVBR-ZDUSSCGKSA-N	242.403	4.571	0	30	BJAC	
CC[C@H]1CCCC[C@H]1N[C@H]1CCCC[C@H]1CC	57218544	CXWYZNJUCCUIRB-SYMSYNOKSA-N	237.431	4.514	0	30	BJAC	in-vitro
CC1(C)CC[C@@]23CCC[C@@](C)(CC=C12)C3	85810965	GDJDQWCKZCNFNB-LSDHHAIUSA-N	204.357	4.703	0	30	BJAC	
CCCC/C=C\CCC/C=C/CCCC(=O)O	195792271	YPKRJWROUUCRLV-GWZUCBFCSA-N	238.371	4.714	0	30	BJAC	
C/C=C/COc1ccc(OCCCCCC)cc1	2576950	QGVZNASWGRZIQD-GQCTYLIASA-N	248.366	4.601	0	30	BJAC	
CCCCC(=O)OCC[C@@H](C)CCCC(C)C	33611029	LMPYVHIIYCATHK-AWEZNQCLSA-N	242.403	4.572	0	30	BJAC	
CCC(=O)CCC[C@@H](C)CCC=C(C)C	33506457	BHIKFSYWWLGMRR-ZDUSSCGKSA-N	210.361	4.518	0	30	BJAC	
CCCCc1cc(CC)c(O)c(CCCC)c1	33606171	DEOKRBNRSCUFEP-UHFFFAOYSA-N	234.383	4.640	0	30	BJAC	
CCCc1ccc2c(c1)Nc1ccccc1S2	33610633	ZDVDHZUTWCNCHL-UHFFFAOYSA-N	241.359	4.847	0	30	BJAC	
CCCCCCc1ccc2cc(O)ccc2c1	2039021	YLSRNLBJYQACQD-UHFFFAOYSA-N	228.335	4.668	0	30	BJAC	
O=C1CCCCCC/C=C\CCCCCC1	33955250	KUZFTOAYXWRQAA-UPHRSURJSA-N	222.372	4.807	0	30	BJAC	
CCC[C@H](O)CC[C@@H]1[C@@H](C)CC[C@@H](C)C1(C)C	116146014	ZXEXKFFXTYZXJT-LJISPDSOSA-N	240.431	4.636	0	30	BJAC	
Clc1ccccc1Oc1ccccc1Cl	34112289	MFJMZOUFSWSBNV-UHFFFAOYSA-N	239.101	4.786	0	30	BJAC	
C[C@H](CO)C1CCCCCCCCCCC1	113510709	WKHTUDYDJUHYMK-CQSZACIVSA-N	226.404	4.536	0	30	BJAC	
Cc1ccccc1-c1ccc(C(F)(F)F)cc1	66314853	UBTSZISDJIMIDF-UHFFFAOYSA-N	236.236	4.681	0	30	BJAC	
CCC[C@H](C)[C@H](c1ccc(O)cc1)C(C)C	65743364	KQABNOBNXAJBFQ-SWLSCSKDSA-N	220.356	4.568	0	30	BJAC	in-vitro
CC[C@H](C)c1cc(C)cc([C@H](C)CC)c1O	3643393	ZTCKSOLTLREDHC-TXEJJXNPSA-N	220.356	4.728	0	30	BJAC	
CCCC(C)(C)SC(C)(C)CCC	114571168	IEEFWTULOQFBBV-UHFFFAOYSA-N	202.407	4.877	0	30	BJAC	
C[C@H]1CCC[C@@H](C)CCC[C@@H](C)C(=O)CC1	6030886	HSQWMKJHYFHGPJ-HZSPNIEDSA-N	224.388	4.598	0	30	BJAC	
CCCC[C@@H](CC)[C@@H]1Sc2ccccc2N1C	39118863	KRQGGVCQVXLFFR-DOMZBBRYSA-N	249.423	4.771	0	30	BJAC	
C[C@H](Nc1ccc(Cl)cc1)c1ccccc1	19921083	LURKEPOVOHKECE-NSHDSACASA-N	231.726	4.513	0	30	BJAC	
C[C@H]1CCC[C@H](C)CCC[C@@H](C)CCC1=O	31372525	HSQWMKJHYFHGPJ-MCIONIFRSA-N	224.388	4.598	0	30	BJAC	
CC1=C[C@H]2C(=CC1)C(C)=CC[C@H]2C(C)C	85880353	KGEVYKNFJQYULL-DZGCQCFKSA-N	202.341	4.501	0	30	BJAC	endogenous,in-man
CCCCOCC[C@H](C)CCC=C(C)C	5821463	ZEBHRRNMSFKVIM-CQSZACIVSA-N	212.377	4.576	0	30	BJAC	
CCN(c1ccccc1)c1ccc2ccccc2c1	14652008	MJHAKEPJAPLAHH-UHFFFAOYSA-N	247.341	4.998	0	30	BJAC	
CC(=O)[C@H]1CC/C(C)=C\CC/C(C)=C\C/C=C/1C	100050268	QWAUHUKNKGMBBD-CYGRYLDFSA-N	246.394	4.995	0	30	BJAC	
CC(=O)[C@]1(C)CC(CCC=C(C)C)=CC[C@@H]1C	6037413	YNSQAMYQFKBNTH-XJKSGUPXSA-N	234.383	4.684	0	30	BJAC	
CN(c1ccccc1)c1cccc2ccccc12	5140755	KKJDTCBLJTWINH-UHFFFAOYSA-N	233.314	4.608	0	30	BJAC	
CC[C@H]1CCCC[C@@H]1N[C@H]1CCCC[C@H]1CC	238850839	CXWYZNJUCCUIRB-FZKCQIBNSA-N	237.431	4.514	0	30	BJAC	in-vitro
CC1=CC(C)(C)Nc2ccc(-c3ccccc3)cc21	5315096	XKBGEVHKVFIMLY-UHFFFAOYSA-N	249.357	4.961	0	30	BJAC	in-vivo
CCCCC[C@H](C)NCc1c(C)cc(C)cc1C	33827808	ZLVOFPSPMOLPJY-INIZCTEOSA-N	247.426	4.670	0	30	BJAC	in-man
Clc1ccc2ccc(Cl)c(Cl)c2c1	111354913	QYYUVUXSJZJCLQ-UHFFFAOYSA-N	231.509	4.800	0	30	BJAC	
CCCCCCOc1cccc2ccccc12	33605070	UDMRXJVASPGFQM-UHFFFAOYSA-N	228.335	4.799	0	30	BJAC	
Cc1ccc(O)c(CCCCCCC(C)C)c1	6070612	ODLQBYYWVWMCQA-UHFFFAOYSA-N	234.383	4.850	0	30	BJAC	
CCc1cc(C(C)C)c2ccn3c2c1CCCC3	32255030	KJEFWDMIOCIWHI-UHFFFAOYSA-N	241.378	4.663	0	30	BJAC	
Cc1cc(CC(C)C)c(O)c(C2CCCCC2)c1	33610939	RJDIASVKQBMHBO-UHFFFAOYSA-N	246.394	4.947	0	30	BJAC	
Clc1cccc(Cc2ccccc2)c1Cl	79106209	MRAYEYNEXUTTBB-UHFFFAOYSA-N	237.129	4.584	0	30	BJAC	
CC(=O)[C@@]1(C)CC(CCC=C(C)C)=CC[C@@H]1C	6037414	YNSQAMYQFKBNTH-BBRMVZONSA-N	234.383	4.684	0	30	BJAC	
CC(C)=CCC[C@@H](C)[C@H]1C=CC(C)=CC1	44431718	KKOXKGNSUHTUBV-CABCVRRESA-N	204.357	4.891	0	30	BJAC	endogenous,in-man
CC1(C)C[C@@H]2[C@@H](C1)C(C)(C)C=CC2(C)C	141318737	UCIIQFCULZIVSE-VXGBXAGGSA-N	206.373	4.661	0	30	BJAC	
Clc1ccccc1Cc1ccccc1Cl	114360967	JIJCTHVVFOCUSV-UHFFFAOYSA-N	237.129	4.584	0	30	BJAC	
CC(C)CCCCCCCOC(=O)C(C)(C)C	38655344	KGKQNDQDVZQTAG-UHFFFAOYSA-N	242.403	4.572	0	30	BJAC	
CCCCCC(OCCCC)OCCCC	3623517	XXIXJIRNHGJXBS-UHFFFAOYSA-N	230.392	4.526	0	30	BJAC	
c1ccc(-c2csc(-c3cccs3)n2)cc1	119730	JADJRXNCBKANNM-UHFFFAOYSA-N	243.356	4.539	0	30	BJAC	
c1ccc2c(c1)ccc1c3c(sc12)CCCC3	32263877	MPFPRPIZTHEZSG-UHFFFAOYSA-N	238.355	4.933	0	30	BJAC	
C[C@@H](CO)C1CCCCCCCCCCC1	113510707	WKHTUDYDJUHYMK-AWEZNQCLSA-N	226.404	4.536	0	30	BJAC	
C=CCCC(=O)/C=C/C1=C(C)CCCC1(C)C	5766306	BAVPUWMUHDMCAA-ZHACJKMWSA-N	232.367	4.605	0	30	BJAC	
CCCCC[C@@H](C)NCc1c(C)cc(C)cc1C	4214560	ZLVOFPSPMOLPJY-MRXNPFEDSA-N	247.426	4.670	0	30	BJAC	in-man
CC(=O)[C@@H]1CC/C(C)=C/CC/C(C)=C/C/C=C/1C	34095941	QWAUHUKNKGMBBD-OJEZGQIRSA-N	246.394	4.995	0	30	BJAC	
CC[C@H](C)Oc1ccc(Oc2ccccc2)cc1	81199126	LOSCHTPRGWJPCM-ZDUSSCGKSA-N	242.318	4.656	0	30	BJAC	
Cc1cc2nc(c1)CCCCCCCCCC2	38612147	OUKMHRRHBQEKDE-UHFFFAOYSA-N	231.383	4.609	0	30	BJAC	
CC1=CCC[C@H](C)[C@H]2CC(=C(C)C)C[C@H]12	90396415	UZBRCASTOVHNDC-NWANDNLSSA-N	204.357	4.725	0	30	BJAC	
Cc1ccc([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c(O)c1	256170308	NYYGACIUGBJQHR-SUYBPPKGSA-N	244.378	4.630	0	30	BJAC	
CCCCC/C=C\CCCCCCC(=O)O	33820283	TXLBQXBKSSATFT-SREVYHEPSA-N	226.360	4.548	0	30	BJAC	
CC[C@@H](C)c1cc(C)cc([C@H](C)CC)c1O	3643396	ZTCKSOLTLREDHC-VXGBXAGGSA-N	220.356	4.728	0	30	BJAC	
CC1=C(C)[C@@H](C)c2c(C)c(C)c(C)c(C)c21	96482244	GKSNDWDOQMJOIT-CYBMUJFWSA-N	214.352	4.831	0	30	BJAC	
CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@H]2C(C)C	87528988	QMAYBMKBYCGXDH-ZNMIVQPWSA-N	204.357	4.581	0	30	BJAC	endogenous,in-man
CCC(=O)CCC[C@H](C)CCC=C(C)C	33506458	BHIKFSYWWLGMRR-CYBMUJFWSA-N	210.361	4.518	0	30	BJAC	
CCCC[C@@H](CC)[C@H]1Sc2ccccc2N1C	39118859	KRQGGVCQVXLFFR-IUODEOHRSA-N	249.423	4.771	0	30	BJAC	
CC1=C[C@@H]2[C@@H](CC1)C(C)=CC[C@@H]2C(C)C	83260317	QMAYBMKBYCGXDH-ILXRZTDVSA-N	204.357	4.581	0	30	BJAC	endogenous,in-man
CC(C)=CCC[C@@]1(C)[C@@H]2C[C@@H]1CC=C2C	104882846	YMBFCQPIMVLNIU-RRFJBIMHSA-N	204.357	4.725	0	30	BJAC	biogenic,in-vitro
CC(C)=CCC/C(C)=C/CCc1ccoc1	5158581	LZBXPXAOYQVZEC-RIYZIHGNSA-N	218.340	4.905	0	30	BJAC	endogenous,in-man
C[C@@H]1CCC[C@@H](C)CCC(=O)[C@H](C)CCC1	6030915	HSQWMKJHYFHGPJ-MGPQQGTHSA-N	224.388	4.598	0	30	BJAC	
CC1=C[C@H]2C(=C(C)CCCC2(C)C)CC1	59589197	LCOSCMLXPAQCLQ-AWEZNQCLSA-N	204.357	4.869	0	30	BJAC	biogenic,in-vitro
CC1(C)C[C@H]2[C@@H](C1)C(C)(C)C=CC2(C)C	141318942	UCIIQFCULZIVSE-TXEJJXNPSA-N	206.373	4.661	0	30	BJAC	
CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2C(C)C	83260318	QMAYBMKBYCGXDH-KFWWJZLASA-N	204.357	4.581	0	30	BJAC	endogenous,in-man
C[C@@H]1C[C@@H]2CCCCCCCCCC[C@@H]2O1	38221544	GYUGXFDKYNWRDY-ILXRZTDVSA-N	224.388	4.695	0	30	BJAC	
Clc1cccc(Oc2ccccc2)c1Cl	5934078	VSKSUBSGORDMQX-UHFFFAOYSA-N	239.101	4.786	0	30	BJAC	
C[C@H]1CCCCCCCCc2cccc(n2)C1	14611383	IMNKABOILQOFDL-AWEZNQCLSA-N	231.383	4.547	0	30	BJAC	biogenic
Clc1ccc2c(Cl)cccc2c1Cl	96347029	MMHZKSMAFILONG-UHFFFAOYSA-N	231.509	4.800	0	30	BJAC	
c1ccc2cc(NC3CCCCC3)ccc2c1	35207364	AOVPPUTVJOCLEZ-UHFFFAOYSA-N	225.335	4.584	0	30	BJAC	
C=C1C/C=C\C(C)(C)C/C=C(/C)CC[C@H]1C(C)=O	38615254	YRFMWVJKSSLTAZ-YAWFIEGNSA-N	246.394	4.851	0	30	BJAC	
C1=C(c2ccc3ccccc3c2)CCCC1	137195760	VUSWIQDCDAFREA-UHFFFAOYSA-N	208.304	4.797	0	30	BJAC	
COc1ccc(-c2cc3ccccc3s2)cc1	6793812	ADKCFCOXELVRJV-UHFFFAOYSA-N	240.327	4.577	0	30	BJAC	
C=C=C(c1ccccc1)c1ccc(Cl)cc1	106488950	FRGXOEUFKFLJQX-UHFFFAOYSA-N	226.706	4.557	0	30	BJAC	
CCCCCC(=S)O[C@H](C)CCCCC	96330746	CQXROHRDPHMRAB-GFCCVEGCSA-N	230.417	4.880	0	30	BJAC	
CC1=CCC[C@H](C)[C@@H]2CC(=C(C)C)C[C@@H]12	238481623	UZBRCASTOVHNDC-QEJZJMRPSA-N	204.357	4.725	0	30	BJAC	
Cc1ccc2sc(-c3ccccc3)cc2c1	39278240	LTXFQSPHNSWPDF-UHFFFAOYSA-N	224.328	4.877	0	30	BJAC	
CC(=O)[C@H]1CC/C(C)=C\CC/C(C)=C\C/C=C\1C	136995308	QWAUHUKNKGMBBD-LLBDNSPWSA-N	246.394	4.995	0	30	BJAC	
CCCCC(=O)OC(C)(C)CCC[C@@H](C)CC	33638355	KAEMAFWFBDAUAP-ZDUSSCGKSA-N	242.403	4.715	0	30	BJAC	
CC1=CCC[C@H](C)[C@@H]2CC(=C(C)C)C[C@H]12	238481892	UZBRCASTOVHNDC-CFVMTHIKSA-N	204.357	4.725	0	30	BJAC	
CCCC[C@@H](CC)CCC(=O)C=C(C)C	5821740	YJJRWDWACWCKIH-CYBMUJFWSA-N	210.361	4.518	0	30	BJAC	
Cc1c(C)c(C)p(-c2ccccc2)c1C	96341746	JDYXFZDIBDTHHN-UHFFFAOYSA-N	216.264	4.896	0	30	BJAC	
CCCCCCOC(=O)CCCCCC(C)C	98090247	LVSHDMOMAPXAMA-UHFFFAOYSA-N	242.403	4.716	0	30	BJAC	
Cc1ccc(Oc2cc(C)nc3ccccc23)cc1	167659	ZNTFBQDHXAQJDG-UHFFFAOYSA-N	249.313	4.644	0	30	BJAC	
Cc1ccc2c(c1)sc1cc(C)c(C)cc12	114727187	HJSMFSZKADBZIO-UHFFFAOYSA-N	226.344	4.980	0	30	BJAC	
CC1=CC[C@@H]2C3(C)CCC2(CC3)C1(C)C	136358006	STZAKYAXVXYXMC-LRVUVFPRSA-N	204.357	4.559	0	30	BJAC	
CC[C@@H](C)c1cc2c(cc1O)C(C)(C)CC2(C)C	33611101	RQWQNDDLWURPDH-LLVKDONJSA-N	246.394	4.865	0	30	BJAC	
CCCCCC(=S)O[C@@H](C)CCCCC	96330747	CQXROHRDPHMRAB-LBPRGKRZSA-N	230.417	4.880	0	30	BJAC	
CCCc1ccc(-c2cccc(F)c2F)cc1	59043466	YNBZINBCLJAJFS-UHFFFAOYSA-N	232.273	4.584	0	30	BJAC	
C[C@@H]1C[C@H]2CCCCCCCCCC[C@@H]2O1	38221546	GYUGXFDKYNWRDY-KFWWJZLASA-N	224.388	4.695	0	30	BJAC	
CC[C@H](C)Nc1ccccc1Nc1ccccc1	5140091	OWHWHWGFYMLSTN-ZDUSSCGKSA-N	240.350	4.641	0	30	BJAC	
CC[C@@H](C)Nc1ccccc1Nc1ccccc1	5139982	OWHWHWGFYMLSTN-CYBMUJFWSA-N	240.350	4.641	0	30	BJAC	
Cc1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1O	6069760	OMJSSPXSNTYUNK-UHFFFAOYSA-N	234.383	4.604	0	30	BJAC	
O=C1CC/C=C\CCCCCCCCCC1	38613341	JIYIHILAGIZIMD-CLFYSBASSA-N	222.372	4.807	0	30	BJAC	
Cc1ccccc1/C=C/c1c[nH]c2ccccc12	1044365	MDMOXTPSCNNJIE-ZHACJKMWSA-N	233.314	4.647	0	30	BJAC	
CC(C)CCCCCCCCCCCCN	33986133	UPLLOZNXRIMQKE-UHFFFAOYSA-N	227.436	4.892	0	30	BJAC	
Clc1ccc(CSc2cccs2)cc1	96480	TWKILEZMRRLRIC-UHFFFAOYSA-N	240.780	4.694	0	30	BJAC	
CC(C)CCCCCCCCCCCCO	5758047	FDAZSZUYCOPJED-UHFFFAOYSA-N	228.420	4.926	0	30	BJAC	in-vitro
ClC[C@@H](Cl)c1ccc(Cl)cc1Cl	146270897	GLJWQAGDENBNTM-MRVPVSSYSA-N	243.948	4.512	0	30	BJAC	
CC[C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@H]1CC	238850838	CXWYZNJUCCUIRB-FPCVCCKLSA-N	237.431	4.514	0	30	BJAC	in-vitro
c1ccc(CCCCc2cc3ccccc3[nH]2)cc1	22001095	OUFWRIBUVYRSQW-UHFFFAOYSA-N	249.357	4.733	0	30	BJAC	
CCC[C@@H](C)[C@H](c1ccc(O)cc1)C(C)C	65743363	KQABNOBNXAJBFQ-IUODEOHRSA-N	220.356	4.568	0	30	BJAC	in-vitro
CC[C@@H](C)Oc1ccc(Oc2ccccc2)cc1	81199124	LOSCHTPRGWJPCM-CYBMUJFWSA-N	242.318	4.656	0	30	BJAC	
CCCC/C=C/CCCCCCCCOC=O	5819779	MAOWSVNIDSZOBR-AATRIKPKSA-N	240.387	4.637	0	30	BJAC	
C[C@H]1CCC[C@@H](C)CCC[C@H](C)C(=O)CC1	31372533	HSQWMKJHYFHGPJ-RDBSUJKOSA-N	224.388	4.598	0	30	BJAC	
CCOCc1ccc(-c2cccc(Cl)c2)cc1	33883709	UUPPWGJCLZBUPO-UHFFFAOYSA-N	246.737	4.544	0	30	BJAC	
Cc1cc2sc3ccccc3c2c(C)c1C	34375917	OIOFXRJWSMUAPD-UHFFFAOYSA-N	226.344	4.980	0	30	BJAC	
CCCCN1C=C(CC)C=C(CC)[C@@H]1CCC	90442315	UXTIXCUXLURDHW-INIZCTEOSA-N	235.415	4.901	0	30	BJAC	
CC(C)=CCC[C@@H](C)/C(C=O)=C\c1ccccc1	38635798	RPFIDUPEXBETGK-UHVIJJLKSA-N	242.362	4.651	0	30	BJAC	
CC(=O)c1cc2c(cc1C(C)C)C(C)(C)CCC2	5447536	UFAIIBGWQMSXDZ-UHFFFAOYSA-N	244.378	4.627	0	30	BJAC	
CC(=O)[C@]1(C)CC(CCC=C(C)C)=CC[C@H]1C	6030730	YNSQAMYQFKBNTH-CZUORRHYSA-N	234.383	4.684	0	30	BJAC	
Cc1cc(-c2cccs2)[nH]c1-c1cccs1	90375956	WIFINVVIAGBNRL-UHFFFAOYSA-N	245.372	4.780	0	30	BJAC	
CC(C)[C@H]1C/C=C/CC/C=C/CC(C)(C)/C=N/1	136370962	BUAVBORLHRCLMY-SYYWZUABSA-N	233.399	4.794	0	30	BJAC	
S=c1ssc2c(=S)ssc12	2504690	OGDSQIGTRZOJCP-UHFFFAOYSA-N	240.446	4.545	0	30	BJAC	
Cc1cc(OCc2ccccc2)cc(C)c1Cl	71526	DBCKKEMTGVZXES-UHFFFAOYSA-N	246.737	4.536	0	30	BJAC	
Clc1ccc(Cl)c(-c2ccccc2)c1	2009475	KKQWHYGECTYFIA-UHFFFAOYSA-N	223.102	4.660	0	30	BJAC	biogenic,in-vitro
c1ccc2c(c1)Nc1ccccc1C21CCCCC1	5422021	JKUQXMBYLVLQLN-UHFFFAOYSA-N	249.357	4.994	0	30	BJAC	
CC(C)/C=C/C1=CC2=C(C1)Cc1ccccc12	1043262	ICUCHTYRMWSOBE-BQYQJAHWSA-N	222.331	4.539	0	30	BJAC	
CCC[C@@H](C)[C@@H](c1ccc(O)cc1)C(C)C	65743361	KQABNOBNXAJBFQ-DOMZBBRYSA-N	220.356	4.568	0	30	BJAC	in-vitro
CC(C)=CCC[C@]1(C)[C@@H]2C[C@@H]1CC=C2C	100068472	YMBFCQPIMVLNIU-ZNMIVQPWSA-N	204.357	4.725	0	30	BJAC	biogenic,in-vitro
CCC[C@H](O)CC[C@@H]1[C@@H](C)CC[C@H](C)C1(C)C	149704757	ZXEXKFFXTYZXJT-ZQDZILKHSA-N	240.431	4.636	0	30	BJAC	
CCCCc1ccc(-c2ccc(C=O)cc2)cc1	2127830	WFYLCFMLLLYPIT-UHFFFAOYSA-N	238.330	4.509	0	30	BJAC	
CC1(C)C[C@H]2[C@H](C1)C(C)(C)C=CC2(C)C	138391983	UCIIQFCULZIVSE-RYUDHWBXSA-N	206.373	4.661	0	30	BJAC	
Cc1cc2c(Cl)c(Cl)cc(Cl)c2o1	32256810	AIOKGOWHQVWCES-UHFFFAOYSA-N	235.497	4.701	0	30	BJAC	
CCC[C@H](C)[C@@H](c1ccc(O)cc1)C(C)C	65743362	KQABNOBNXAJBFQ-WFASDCNBSA-N	220.356	4.568	0	30	BJAC	in-vitro
CCCC[C@H](CC)CCC(=O)C=C(C)C	5822059	YJJRWDWACWCKIH-ZDUSSCGKSA-N	210.361	4.518	0	30	BJAC	
CC(C)(C)C(=N)C([Si](C)(C)C)[Si](C)(C)C	223445243	KNFKVWSSVOLVHY-UHFFFAOYSA-N	243.543	4.638	0	30	BJAC	
CC(C)Cc1cc2c(cc1O)C(C)(C)CC2(C)C	33611097	NZXCKXLASHGCFV-UHFFFAOYSA-N	246.394	4.550	0	30	BJAC	
CCCCC(=O)OC(C)(C)CCC[C@H](C)CC	33638356	KAEMAFWFBDAUAP-CYBMUJFWSA-N	242.403	4.715	0	30	BJAC	
C=CC=C(c1ccc(C)cc1)c1ccc(C)cc1	82099753	XKWGSXSZRDBDMT-UHFFFAOYSA-N	234.342	4.921	0	30	BJAC	
C1CCC(CCSCCC2CCCC2)C1	223672110	FQJDTALUALIWQU-UHFFFAOYSA-N	226.429	4.880	0	30	BJAC	
CC(=O)[C@@H]1CC/C(C)=C\CC/C(C)=C\C/C=C/1C	33953789	QWAUHUKNKGMBBD-AFZARZSHSA-N	246.394	4.995	0	30	BJAC	
CC(C)CCN(CCC(C)C)c1ccccc1	5314419	CIBZNPRJGQNSEV-UHFFFAOYSA-N	233.399	4.585	0	30	BJAC	
CCc1cc(O)c(C(C)(C)C)cc1C(C)(C)C	5688555	OATMJDXPGMCSRS-UHFFFAOYSA-N	234.383	4.550	0	30	BJAC	
c1ccc(CCCSCc2ccccc2)cc1	78244262	XZPYNHXSOUFUMJ-UHFFFAOYSA-N	242.387	4.553	0	30	BJAC	
CC1=C[C@H]2[C@H](C(C)C)CC=C(C)[C@@H]2CC1	30731547	QMAYBMKBYCGXDH-KKUMJFAQSA-N	204.357	4.581	0	30	BJAC	endogenous,in-man
CC(C)(C)C(=O)C1C(C(C)(C)C)=C1C(C)(C)C	196276848	SBJOZYNYYAHDOF-UHFFFAOYSA-N	236.399	4.620	0	30	BJAC	
CC1=CC[C@H]2C3(C)CCC2(CC3)C1(C)C	136358047	STZAKYAXVXYXMC-GRTSSRMGSA-N	204.357	4.559	0	30	BJAC	
Cc1cc2c(cc1C)CSC(C)(C)SC2	81335	DWFCLJGBOILTRA-UHFFFAOYSA-N	238.421	4.520	0	30	BJAC	
Cc1ccc(-c2ccccc2)nc1-c1ccccc1	5160855	CZJKYAPZMSCBHB-UHFFFAOYSA-N	245.325	4.724	0	30	BJAC	
[N-]=[N+]=Nc1cc(Cl)c(Cl)c(Cl)c1	404111894	JWEXUSXQQIUBGO-UHFFFAOYSA-N	222.462	4.589	0	30	BJAC	
c1ccc(-c2cc3ccccc3s2)cc1	2583676	LBMHPHUSGIEGHJ-UHFFFAOYSA-N	210.301	4.568	0	30	BJAC	in-vitro
CC(=O)OCCCCCCCCCCC(C)C	2567756	HBNFJAUKNDPDBF-UHFFFAOYSA-N	242.403	4.716	0	30	BJAC	
CCCC(=O)c1c(C)cc(C(C)(C)C)cc1C	1995223	AXVCLVJCZWBTJZ-UHFFFAOYSA-N	232.367	4.584	0	30	BJAC	
CC1=C(C)[C@H](C)c2c(C)c(C)c(C)c(C)c21	96482245	GKSNDWDOQMJOIT-ZDUSSCGKSA-N	214.352	4.831	0	30	BJAC	
C/C1=C\CCCCC(=O)C[C@@H](c2ccccc2)C1	536553473	IQVLHFRCERRWLV-SBNBMVPLSA-N	242.362	4.640	0	30	BJAC	
Clc1ccc(NC2CCCCC2)c(Cl)c1	19772224	WYSSFRYQRPZXMM-UHFFFAOYSA-N	244.165	4.738	0	30	BJAC	
CCCCN1C=C(CC)C=C(CC)[C@H]1CCC	90442318	UXTIXCUXLURDHW-MRXNPFEDSA-N	235.415	4.901	0	30	BJAC	
CCC[C@H](O)CC[C@@H]1[C@H](C)CC[C@@H](C)C1(C)C	256075469	ZXEXKFFXTYZXJT-APIJFGDWSA-N	240.431	4.636	0	30	BJAC	
C[C@@H]1C[C@H]2CCCCCCCCCC[C@H]2O1	604973089	GYUGXFDKYNWRDY-RBSFLKMASA-N	224.388	4.695	0	30	BJAC	
C=C1C/C=C\C(C)(C)C/C=C(/C)CC[C@@H]1C(C)=O	38615257	YRFMWVJKSSLTAZ-PAANLKDTSA-N	246.394	4.851	0	30	BJAC	
Cc1cc(C)cc(Nc2cc(C)cc(C)c2)c1	5159960	VBSGDGQAFLYSEK-UHFFFAOYSA-N	225.335	4.664	0	30	BJAC	
CC(C)=C1CCC2=CCC[C@H](C)[C@@]2(C)C1	85725367	USADAYYQBBHRCI-SWLSCSKDSA-N	204.357	4.869	0	30	BJAC	
c1ccc(C2=C(c3ccccc3)CCC2)cc1	96347714	AUVWCPCEPJBZAG-UHFFFAOYSA-N	220.315	4.781	0	30	BJAC	
S=c1cc(-c2ccc(Cl)cc2)ss1	79729	PORXOKAPCYTNPQ-UHFFFAOYSA-N	244.793	4.859	0	30	BJAC	
Fc1ccc(Nc2cccc3ccccc23)cc1	21997043	LJSMFQJNLMAWMB-UHFFFAOYSA-N	237.277	4.723	0	30	BJAC	
CCCC[C@H](CC)[C@@H]1Sc2ccccc2N1C	39118865	KRQGGVCQVXLFFR-WFASDCNBSA-N	249.423	4.771	0	30	BJAC	
Oc1c(Cl)c(Cl)c2ccccc2c1Cl	1998879	RPRHQZVRMWQSMR-UHFFFAOYSA-N	247.508	4.506	0	30	BJAC	
FCCCCCCCCCCCCF	2040760	DSWRGYZVKIIDBW-UHFFFAOYSA-N	206.320	4.826	0	30	BJAC	
Clc1ccc(Oc2ccccc2)c(Cl)c1	6116060	KXIPYLZZJZMMPD-UHFFFAOYSA-N	239.101	4.786	0	30	BJAC	
Cc1ccc2c(n1)CCCCCCCCCC2	34065132	UOKAAQYLBYQAJK-UHFFFAOYSA-N	231.383	4.609	0	30	BJAC	
COc1c(C(C)(C)C)cc(C)cc1C(C)(C)C	6069679	TVWAVADIILZVIY-UHFFFAOYSA-N	234.383	4.599	0	30	BJAC	
CC[C@H](C)c1cc2c(cc1O)C(C)(C)CC2(C)C	33611102	RQWQNDDLWURPDH-NSHDSACASA-N	246.394	4.865	0	30	BJAC	
CC(=O)[C@H]1CC/C(C)=C/CC/C(C)=C/C/C=C/1C	103635550	QWAUHUKNKGMBBD-IOEKNFKYSA-N	246.394	4.995	0	30	BJAC	
CC(C)c1cc2c(c(C(C)C)c1O)C(C)(C)CC2	5761553	UYWDZENSLVNYKE-UHFFFAOYSA-N	246.394	4.863	0	30	BJAC	
O=C(O)CCC1CCCCCCCCCCC1	4336621	QXMKNNGNGLCOGT-UHFFFAOYSA-N	240.387	4.772	0	30	BJAC	
CC(C)CCCCCCCCCCN(C)C	115050408	YGNZEXMLVCBCQY-UHFFFAOYSA-N	227.436	4.715	0	30	BJAC	
CC(C)(C)Oc1ccccc1-c1ccccc1	145017147	WYCWTTUWLNPMNT-UHFFFAOYSA-N	226.319	4.531	0	30	BJAC	
Oc1ccc(C2CCCC2)cc1C1CCCC1	6091845	IGXUCIAXEPFJAX-UHFFFAOYSA-N	230.351	4.707	0	30	BJAC	
C/C1=C\CCCCC(=O)C[C@H](c2ccccc2)C1	536553464	IQVLHFRCERRWLV-FCONWMNKSA-N	242.362	4.640	0	30	BJAC	
CC[C@@H]1CCCC[C@@H]1N[C@H]1CCCC[C@H]1CC	238850840	CXWYZNJUCCUIRB-WCVJEAGWSA-N	237.431	4.514	0	30	BJAC	in-vitro
Cc1ccc2c(c1C)[C@@H](C)c1ccccc1O2	96327795	XNMYTGLPCMIQOS-LBPRGKRZSA-N	224.303	4.561	0	30	BJAC