smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCc1ccccn1	78199424	OXXAGZCRGWURQM-UHFFFAOYSA-N	205.345	4.375	30	30	BIEC	
C=C[C@](C)(CCCC(C)C)O[C@@H](C)OCC	5861263	IJOLRHXMJRNZNP-UONOGXRCSA-N	228.376	4.157	30	30	BIEC	
CC(C)(C)/N=C/C([Si](C)(C)C)[Si](C)(C)C	195751492	WWPDPMRFNPAUIM-JLHYYAGUSA-N	243.543	4.442	30	30	BIEC	
C/C1=C/CC[C@@]2(C)O[C@@H]2CC/C(C)=C\CC1	38611196	PAZWFUGWOAQBJJ-YZCOSHRHSA-N	220.356	4.391	30	30	BIEC	
C=C1CCCC(C)(C)[C@@]1(C)CCCOC(C)=O	199878134	PCKOSAITDXYALP-HNNXBMFYSA-N	238.371	4.102	30	30	BIEC	
C=C1[C@@H]2C[C@@H]3[C@H](C(C)C)CC[C@@]1(C)[C@@H]3C2	60290573	CGZBLYYTRIVVTD-XLWJZTARSA-N	204.357	4.271	30	30	BIEC	
C/C(=N\O)C(C)(C)Nc1ccc(C(C)(C)C)cc1	158438	RASVNUXIHCDJAB-GZTJUZNOSA-N	248.370	4.025	30	30	BIEC	
C[C@H](C=O)CC1CCC(C(C)(C)C)CC1	33986300	NIBKYVCIGOGNON-HIFPTAJRSA-N	210.361	4.064	30	30	BIEC	
[N-]=[N+]=Nc1ccc(Cl)c(C(F)(F)F)c1	34974904	IVDVTPMVJIOFSP-UHFFFAOYSA-N	221.569	4.301	30	30	BIEC	
CC(=O)/C=C/[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@H]2C	263584377	RECXHCCZEUDJOW-HHWZZMLDSA-N	234.383	4.086	30	30	BIEC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=O	6031006	MJUCEVOCSCWXCJ-IXYNUQLISA-N	236.399	4.454	30	30	BIEC	
CC(=O)/C=C/[C@@H]1[C@H](C)[C@H]2C[C@H](C(C)C)[C@H]1C=C2C	256082797	AUQJNSWUHBMLGO-XVFQNQCJSA-N	246.394	4.252	30	30	BIEC	
CCCCCCCCC(=O)OCCCCC	2564123	DZOQJRHASSOUOU-UHFFFAOYSA-N	228.376	4.470	30	30	BIEC	
C=C(c1cccc2ccccc12)[C@H](C)F	95923497	QINREQYXBQNCQP-NSHDSACASA-N	200.256	4.211	30	30	BIEC	
CCCCCCCC(=O)CC(=O)c1ccccc1	100022082	IFQULAPKPYIHBS-UHFFFAOYSA-N	246.350	4.189	30	30	BIEC	
C=C[C@H]1CC[C@H](c2ccc(C#N)c(F)c2)CC1	263589301	ICBKEHOJHRKLAF-HAQNSBGRSA-N	229.298	4.157	30	30	BIEC	
C=C(c1cccc2ccccc12)[C@@H](C)F	95923498	QINREQYXBQNCQP-LLVKDONJSA-N	200.256	4.211	30	30	BIEC	
C=CC#Cc1ccc(-c2cccs2)s1	1531095	GWAIEOFEEWQORO-UHFFFAOYSA-N	216.330	4.014	30	30	BIEC	biogenic,in-vitro
O/N=C1/CCC/C=C/C[C@H](c2ccccc2)C1	536558956	FCVXWJNMQSUQPA-TUUIZAJCSA-N	229.323	4.121	30	30	BIEC	
O=CCCCCc1ccc(-c2ccccc2)cc1	2525145	HNGZRZPLJYYCFY-UHFFFAOYSA-N	238.330	4.265	30	30	BIEC	
C[C@@H](C=O)CC1CCC(C(C)(C)C)CC1	33986301	NIBKYVCIGOGNON-PNESKVBLSA-N	210.361	4.064	30	30	BIEC	
CC/C(C)=N/[C@H]1CCC[C@@H](/N=C(\C)CC)[C@@H]1C	267329218	SFLBYQYWSNYXCL-TUBCTZCESA-N	236.403	4.285	30	30	BIEC	
CCCCCCCCOC(=O)C1CCCCC1	100313345	TZBMAJZGRONTGN-UHFFFAOYSA-N	240.387	4.470	30	30	BIEC	
C=C[C@@](C)(CCC=C(C)C)OC(=O)C(C)(C)C	34584161	ZZYCDPNQWULUFL-HNNXBMFYSA-N	238.371	4.267	30	30	BIEC	
CC(C)=C1C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C	6037508	DZOKWSREAZGFFC-XHDPSFHLSA-N	218.340	4.048	30	30	BIEC	biogenic,in-vitro
CCC/C=N/CCCCCC/N=C/CCC	5819421	BXVWDQVTNGDHOK-JOBJLJCHSA-N	224.392	4.289	30	30	BIEC	
CCCCCCCCCCC(=O)OC(C)C	111875739	KJRRQERTCPYNMS-UHFFFAOYSA-N	228.376	4.469	30	30	BIEC	
CCCCCCCCC[C@@H](C)CCO	59200957	LHXXGASVJRBDNC-CYBMUJFWSA-N	200.366	4.146	30	30	BIEC	in-vitro
C=C[C@@](C)(CCC=C(C)C)O[C@@H](C)OCC	5861276	ZJPKYCLAROITRY-KBPBESRZSA-N	226.360	4.077	30	30	BIEC	
N#C[C@@H]1CCCCc2c1[nH]c1ccc(Cl)cc21	499845	SSAKYTXWIWFMCI-VIFPVBQESA-N	244.725	4.155	30	30	BIEC	
CCC[C@@H](C=O)CC[C@@H]1CC=C(C)C1(C)C	38634025	RYOMWOMFXGBTGU-KGLIPLIRSA-N	222.372	4.374	30	30	BIEC	
C=CCCCC#C[Si](CC)(CC)CC	238851142	FIQBBCVKWYBTRI-UHFFFAOYSA-N	208.421	4.394	30	30	BIEC	
C=CCOC(=O)CCCCCCCCCC	100301524	PSGSIXPTLRADTD-UHFFFAOYSA-N	226.360	4.246	30	30	BIEC	
C/C=C/C/C=C\CCCCCCCC=O	59725516	XHXSPBYEQUMCKE-OHAITUNLSA-N	208.345	4.438	30	30	BIEC	
N#Cc1ccsc1N=Cc1ccccc1Cl	254486789	PHZRGKAPUIZWKE-UHFFFAOYSA-N	246.722	4.024	30	30	BIEC	
CC(C)(C)c1cc(CC#N)cc(C(C)(C)C)c1	39269681	OLYORFIKUWXBSC-UHFFFAOYSA-N	229.367	4.348	30	30	BIEC	
C=CC(=O)OC[C@H](C)CCCCCCCCC	111900157	SUMJDRRSFUWROA-CQSZACIVSA-N	240.387	4.492	30	30	BIEC	
CCCCCCCCc1cccc(N)c1	59286271	OBNZIMFKLILQCF-UHFFFAOYSA-N	205.345	4.172	30	30	BIEC	
C=C(C)CCC[C@H](C)CCO[C@H](C)OCC	5860701	YKUFXXRBFCCEKW-UONOGXRCSA-N	228.376	4.158	30	30	BIEC	
[N-]=[N+]=Nc1ccc(Cl)c(Br)c1	87153253	TVSGQSVQYHTJML-UHFFFAOYSA-N	232.468	4.044	30	30	BIEC	
Cc1c2ccccc2c([C@H]2CO2)c2ccccc12	1844756	UUVMDMQWVGMBQX-MRXNPFEDSA-N	234.298	4.373	30	30	BIEC	
CC(C)/N=C/c1ccc(-c2ccccc2)cc1	1025349	FVFMYDVIFAIUMD-SFQUDFHCSA-N	223.319	4.181	30	30	BIEC	
c1ccc2cc3c4c(ccc3cc2c1)CC[C@@H]1O[C@@H]41	1845355	BPWAWXRCSBRVLU-FUHWJXTLSA-N	246.309	4.379	30	30	BIEC	
C[C@@H]1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C	256599420	RBQQAPZKUGJMCR-GEJOOGBSSA-N	222.372	4.016	30	30	BIEC	
CSc1scc(-c2cccs2)c1C#N	96234	ILDWRDGUEBWGLQ-UHFFFAOYSA-N	237.374	4.070	30	30	BIEC	
CCCC(=O)/C(C)=C(\C)[C@H](C)C(C)(C)C	111893180	NVESPKGSUJHQDO-IIANPFDCSA-N	210.361	4.374	30	30	BIEC	
C=C[C@H]1CC[C@H](c2cc(F)c(C#N)c(F)c2)CC1	299803460	RHKFLOBWOJNBQH-XYPYZODXSA-N	247.288	4.296	30	30	BIEC	
C=C(C)C[C@](C)(CCC=C(C)C)OC(C)=O	5158740	TZZHLXPJOWLPFA-AWEZNQCLSA-N	224.344	4.021	30	30	BIEC	
C=C[C@@H](c1ccccc1)c1cc(C)c(C)o1	39109216	URRQANQLDCEMDX-AWEZNQCLSA-N	212.292	4.214	30	30	BIEC	
CCCCCC/C=C\CCCCCCO	59724927	QXYAJPQXTGQWRU-FPLPWBNLSA-N	212.377	4.456	30	30	BIEC	in-vitro
C=C[C@@H](CCCCC)OC(=O)CCCCC	33611416	NZGQZMCGLBFVDE-ZDUSSCGKSA-N	226.360	4.245	30	30	BIEC	
CC(C)(C)CC(C)(C)/N=C/c1ccccc1	18169177	IFZQMWYTFOSJPZ-LFIBNONCSA-N	217.356	4.320	30	30	BIEC	
C/C(CC(C)C)=N/CC/N=C(\C)CC(C)C	22594477	FCBJYQXWWPKMPJ-VCFJNTAESA-N	224.392	4.000	30	30	BIEC	
CCCCCCCCNc1ccc(OC)cc1	100025312	BMIYEEFUOGMAEF-UHFFFAOYSA-N	235.371	4.468	30	30	BIEC	
C=C(C)CCC1=C(C(C)C)CC[C@H](C)C1=O	13382501	GPXJKVFRKZAYCC-LBPRGKRZSA-N	220.356	4.294	30	30	BIEC	endogenous,in-man
CCCCCCCC[C@@H](S)CCOC	111904751	HUUJQDFMPMNKGP-GFCCVEGCSA-N	218.406	4.072	30	30	BIEC	
C=C(CC)CCCC(C)(C)OC(=O)CCC	38647787	PGZPJUINMYJERW-UHFFFAOYSA-N	226.360	4.245	30	30	BIEC	
CCCCCCC[C@@H](O)c1ccc(OC)cc1	108307665	JMNWCIKIRDIJBT-OAHLLOKOSA-N	236.355	4.089	30	30	BIEC	
C/C(=C\C=N\C(C)(C)C)C[Si](C)(C)C	195751511	BOLUBIYKJJKYQE-BLTLMDCKSA-N	211.425	4.140	30	30	BIEC	
CC(C)CCC[C@@H](C)CCC1=C(O)C(=O)CC1	38532980	IWKDDHCHOBQNQO-GFCCVEGCSA-N	238.371	4.404	30	30	BIEC	
C#CCCC(=O)/C=C/C1=C(C)CCCC1(C)C	39111264	PKSNEYJPKKXJRZ-ZHACJKMWSA-N	230.351	4.052	30	30	BIEC	
CCCCCCCCCC[C@@H](C)CO	2002091	SCHAAFQMJJWGJM-CYBMUJFWSA-N	200.366	4.146	30	30	BIEC	
C=C(CC)CCCC(C)(C)OC(=O)C(C)C	38647783	TVEVQXMPYUHNIH-UHFFFAOYSA-N	226.360	4.101	30	30	BIEC	
C=CC(=O)OC[C@@H](C)CCCCCCCC	111900155	OVZNCXVUIWIDLP-ZDUSSCGKSA-N	226.360	4.102	30	30	BIEC	
CC(C)CCC[C@H](C)CCC[C@H](C)C=O	5758940	MBZCATXQAHUZEZ-KBPBESRZSA-N	212.377	4.454	30	30	BIEC	
C=CCCCCCCCCCOCCC#N	5157687	AWVSLVUVZWTQDK-UHFFFAOYSA-N	223.360	4.223	30	30	BIEC	
C#C/C(=C\[C@@H]1O[C@@]1(C)CC)CCCCCC	39102183	VDZPUXCRKSPERH-SWBCYVRMSA-N	220.356	4.084	30	30	BIEC	
C=CC(=O)N[C@@H](C)CCCCCCCCCC	2582000	ACALHKQKISMQQT-AWEZNQCLSA-N	239.403	4.208	30	30	BIEC	
C=C[C@](C)(CCC=C(C)C)OC(=O)CCCC	5819898	BYTYEUINJPKZIB-OAHLLOKOSA-N	238.371	4.411	30	30	BIEC	biogenic
CCCC[C@H](CC)C[S@@+](CC)C[C@@H](C)C#N	34064322	LHOMQRZZXSIPDI-OFQRWUPVSA-N	242.452	4.001	30	30	BIEC	
CCCCCCCOC(=O)C1CCCCC1	103825257	NUUQQOTYKFJRDX-UHFFFAOYSA-N	226.360	4.080	30	30	BIEC	
CCCCCCCCC[C@H](C)CCO	59200959	LHXXGASVJRBDNC-ZDUSSCGKSA-N	200.366	4.146	30	30	BIEC	in-vitro
C/C(=N\O)c1ccc(Sc2ccccc2)cc1	13469049	FRLTZFRFAWAIJF-RVDMUPIBSA-N	243.331	4.036	30	30	BIEC	
N#CCc1c(Cl)sc2ccc(Cl)cc12	172242	XVNFVQVVPXPABQ-UHFFFAOYSA-N	242.130	4.274	30	30	BIEC	
CCCCCCCCC[C@H](CC)COC=O	111902610	UEOVEXIOAPBXAW-AWEZNQCLSA-N	228.376	4.326	30	30	BIEC	
CCCCCCCCCC/C=C\CCO	59724920	DQELOVNSWGCVQZ-QXMHVHEDSA-N	212.377	4.456	30	30	BIEC	
O=C(C=Cc1ccc2ccccc2c1)c1ccoc1	2265271916	GVRRNXHKGSQJBT-UHFFFAOYSA-N	248.281	4.329	30	30	BIEC	
CC(C)CCC[C@H](C)CCC1=C(O)C(=O)CC1	38532983	IWKDDHCHOBQNQO-LBPRGKRZSA-N	238.371	4.404	30	30	BIEC	
CC(=O)C1=C(c2occc2C(C)C)[C@H](C)CC1	15222367	VWINWHGOQHLUKA-SNVBAGLBSA-N	232.323	4.176	30	30	BIEC	biogenic
O=C(/C=C/CCc1ccccc1)c1ccccc1	34457992	WSCWRSSILDQLBE-RIYZIHGNSA-N	236.314	4.058	30	30	BIEC	biogenic
c1ccc2c(c1)cc([C@@H]1CO1)c1ccccc12	6118029	KPIUYVXMSUXSCF-INIZCTEOSA-N	220.271	4.064	30	30	BIEC	
CCCCCCCCN(C)Cc1ccccc1	1998618	QWYNLUCESJHDQQ-UHFFFAOYSA-N	233.399	4.479	30	30	BIEC	
CCc1cccc(/N=C/c2cccc(C)c2)c1	197901741	MPXUSMKAHONHHE-SFQUDFHCSA-N	223.319	4.308	30	30	BIEC	
C=C[C@](C)(CCC=C(C)C)O[C@H](C)OCC	2534694	ZJPKYCLAROITRY-ZIAGYGMSSA-N	226.360	4.077	30	30	BIEC	
CCCCCCCCC[C@H](C)C1OCCO1	111906307	OXVIAYBRQYALJP-ZDUSSCGKSA-N	228.376	4.136	30	30	BIEC	
Cc1cc(N=Cc2ccccc2F)ccc1F	254384786	GNOLDFXGVKRWGR-UHFFFAOYSA-N	231.245	4.024	30	30	BIEC	
O=C(C=Cc1cccs1)C=Cc1cccs1	2265224227	IWLDEULFZPGROA-UHFFFAOYSA-N	246.356	4.105	30	30	BIEC	
C=C(CCO[C@H](C)OCC)[C@@H]1CC=C(C)CC1	5860579	NCYWZQBBJWLPIM-HUUCEWRRSA-N	238.371	4.078	30	30	BIEC	
C=CCCCCCCCCCCC(=O)OC	1610402	LCAVRNOMCURXMM-UHFFFAOYSA-N	226.360	4.246	30	30	BIEC	
CCCCCCCCC(=O)OCCCC	2005692	DOLFPCDDMUMIMR-UHFFFAOYSA-N	214.349	4.080	30	30	BIEC	
C=CC(=O)N[C@H](C)CCCCCCCCCC	100058289	ACALHKQKISMQQT-CQSZACIVSA-N	239.403	4.208	30	30	BIEC	
CCCC(=O)/C(C)=C(\C)[C@@H](C)C(C)(C)C	111893176	NVESPKGSUJHQDO-HCRIHEDKSA-N	210.361	4.374	30	30	BIEC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC=O	256090275	MJUCEVOCSCWXCJ-CTASWTNQSA-N	236.399	4.454	30	30	BIEC	
[N-]=[N+]=Nc1cc(Cl)ccc1Br	88123491	ZKMFNQWRALCSTP-UHFFFAOYSA-N	232.468	4.044	30	30	BIEC	
CCCCCCCCC[C@H](C)OC(C)=O	85976798	HABRKYMFOVMIBP-LBPRGKRZSA-N	214.349	4.079	30	30	BIEC	
CCCCCCCCC[C@@H](C)C1OCCO1	111906305	OXVIAYBRQYALJP-CYBMUJFWSA-N	228.376	4.136	30	30	BIEC	
C=CC[C@H](OCc1ccccc1)C(C)(C)C	21990221	CYTMRCFVBOCVMW-AWEZNQCLSA-N	218.340	4.194	30	30	BIEC	
C#C/C(=C\[C@H]1O[C@@]1(C)CC)CCCCCC	39102182	VDZPUXCRKSPERH-WCVFXIOZSA-N	220.356	4.084	30	30	BIEC	
c1ccc2cc3c4c(ccc3cc2c1)CC[C@H]1O[C@@H]41	1845354	BPWAWXRCSBRVLU-SJLPKXTDSA-N	246.309	4.379	30	30	BIEC	
C=CCc1ccc(Oc2ccccc2)c(OC)c1	5732833	JXCFPQRFQYEEGF-UHFFFAOYSA-N	240.302	4.216	30	30	BIEC	
CCCCCCCCCC/C=C/CCO	59724905	DQELOVNSWGCVQZ-VAWYXSNFSA-N	212.377	4.456	30	30	BIEC	
CC[C@@H]1CC=C(c2ccc(C#N)c(F)c2)CC1	39102896	RIYGWGKRTIPZGE-LLVKDONJSA-N	229.298	4.291	30	30	BIEC	
CC1=CCC/C(C)=C/CC(=C(C)C)C(=O)C1	390822304	CAULGCQHVOVVRN-PAGQYPJBSA-N	218.340	4.359	30	30	BIEC	
c1ccc2cc3c4c(ccc3cc2c1)CC[C@H]1O[C@H]41	1845351	BPWAWXRCSBRVLU-AEFFLSMTSA-N	246.309	4.379	30	30	BIEC	
CCCCCCCCCC[C@H](C)CO	2002092	SCHAAFQMJJWGJM-ZDUSSCGKSA-N	200.366	4.146	30	30	BIEC	
C/C(=N/Nc1ccccc1)c1ccc(Cl)cc1	17325778	YYYWZVSFFKHZNV-WJDWOHSUSA-N	244.725	4.176	30	30	BIEC	
C[C@@H]1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C	256599425	RBQQAPZKUGJMCR-XLFUENPSSA-N	222.372	4.016	30	30	BIEC	
CC(C)CCC[C@@H](C)CCC[C@H](C)C=O	5758676	MBZCATXQAHUZEZ-KGLIPLIRSA-N	212.377	4.454	30	30	BIEC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC=O	31351235	MJUCEVOCSCWXCJ-KQTLUZQSSA-N	236.399	4.454	30	30	BIEC	
Cc1c2ccccc2c([C@@H]2CO2)c2ccccc12	1844759	UUVMDMQWVGMBQX-INIZCTEOSA-N	234.298	4.373	30	30	BIEC	
CC(=O)/C=C/[C@@H]1C[C@H]2C[C@@H](C(C)C)[C@H]1C[C@@H]2C	263584376	RECXHCCZEUDJOW-ALFNQYISSA-N	234.383	4.086	30	30	BIEC	
CCCCCC/C=C1\C[C@@H](C)CCC1=O	100270385	PAIHDTOVOMHODH-OXBCTQFSSA-N	208.345	4.272	30	30	BIEC	
C#C/C(=C\[C@@H]1O[C@]1(C)CC)CCCCCC	39102181	VDZPUXCRKSPERH-LTNMDHOVSA-N	220.356	4.084	30	30	BIEC	
C/C1=C/CC(C)(C)/C=C\C(=O)/C(C)=C\CC1	31356861	GIHNTRQPEMKFKO-HQCVNHCJSA-N	218.340	4.214	30	30	BIEC	
CCC[C@H](C=O)CC[C@H]1CC=C(C)C1(C)C	38634028	RYOMWOMFXGBTGU-UONOGXRCSA-N	222.372	4.374	30	30	BIEC	
CC(=O)/C=C/[C@H]1[C@@H]2C=C(C)[C@H](C[C@H]2C(C)C)[C@@H]1C	263583805	AUQJNSWUHBMLGO-SBPRDSCGSA-N	246.394	4.252	30	30	BIEC	
CC(C)=C1CC(=C(C)C)C(=O)CC(C)(C)C1	39110225	XXZKBJMSLOFTKW-UHFFFAOYSA-N	220.356	4.438	30	30	BIEC	
CCCC[C@H](CC)C[S@+](CC)C[C@H](C)C#N	263584155	LHOMQRZZXSIPDI-IJEWVQPXSA-N	242.452	4.001	30	30	BIEC	
CCCCCCCCOc1ccccc1C#N	2568350	FDYQEPJBEYRYSL-UHFFFAOYSA-N	231.339	4.298	30	30	BIEC	
CCC[C@@H](C=O)CC[C@H]1CC=C(C)C1(C)C	38634031	RYOMWOMFXGBTGU-ZIAGYGMSSA-N	222.372	4.374	30	30	BIEC	
O/N=C1/CCC/C=C/C[C@@H](c2ccccc2)C1	536558955	FCVXWJNMQSUQPA-KJKUYVFZSA-N	229.323	4.121	30	30	BIEC	
C=C(CCO[C@H](C)OCC)[C@H]1CC=C(C)CC1	5860574	NCYWZQBBJWLPIM-CABCVRRESA-N	238.371	4.078	30	30	BIEC	
CC(C)CCC[C@H](C)CCC[C@@H](C)C=O	5758892	MBZCATXQAHUZEZ-UONOGXRCSA-N	212.377	4.454	30	30	BIEC	
C=C[C@H](CCCCC)OC(=O)CCCCC	33611417	NZGQZMCGLBFVDE-CYBMUJFWSA-N	226.360	4.245	30	30	BIEC	
CCCCCC/C=C1\C[C@H](C)CCC1=O	100270382	PAIHDTOVOMHODH-FMNNIJNLSA-N	208.345	4.272	30	30	BIEC	
C=C(C)C(=O)O[C@@H](C)CCCCCCCC	111904132	WFBABIZEXSULPX-ZDUSSCGKSA-N	226.360	4.245	30	30	BIEC	
C/C1=C/CC[C@@]2(C)O[C@H]2CC/C(C)=C\CC1	38611194	PAZWFUGWOAQBJJ-HKJFXQAZSA-N	220.356	4.391	30	30	BIEC	
C/C=C/C1CCC(c2ccc(C#N)cc2)CC1	40442823	WFVBLRKVRNUULX-NSCUHMNNSA-N	225.335	4.408	30	30	BIEC	
C=CC(=O)OC[C@@H](C)CCCCCCCCC	111900159	SUMJDRRSFUWROA-AWEZNQCLSA-N	240.387	4.492	30	30	BIEC	
CCCCCCCCC[C@H](C)C(OC)OC	95863696	NJXYRZMLVYMJHM-ZDUSSCGKSA-N	230.392	4.382	30	30	BIEC	
C=C(C)C(=O)OC[C@H](C)CCCCCCCC	111903729	MDVCZOLFOLUIGJ-CQSZACIVSA-N	240.387	4.492	30	30	BIEC	
CCc1cccc(N=Cc2ccccc2C)c1	256167056	BRVPHSZFRFCLGM-UHFFFAOYSA-N	223.319	4.308	30	30	BIEC	
CCCCCCCCC[C@@H](C)OC(C)=O	85541464	HABRKYMFOVMIBP-GFCCVEGCSA-N	214.349	4.079	30	30	BIEC	biogenic,in-vitro
C=C(C)C[C@@](C)(CCC=C(C)C)OC(C)=O	5158774	TZZHLXPJOWLPFA-CQSZACIVSA-N	224.344	4.021	30	30	BIEC	
CC(C)=CCC/C(C)=C/CC[C@@H](C)C=O	14822923	ZXGMEZJVBHJYEQ-KADHNRKRSA-N	208.345	4.294	30	30	BIEC	
CC(C)(C)/N=C/C=C/C=C/C[Si](C)(C)C	195751510	CGIIKXSIKQLVJK-XQCLTTLESA-N	223.436	4.306	30	30	BIEC	
CCCCCCCCC(=O)OC[C@@H](C)CC	100297783	VJMUYXUHYWZMAT-ZDUSSCGKSA-N	228.376	4.326	30	30	BIEC	
C=CC(=O)OC[C@H](C)CCCCCCCC	111900153	OVZNCXVUIWIDLP-CYBMUJFWSA-N	226.360	4.102	30	30	BIEC	
CCCCCCCCC#CCCCC(=O)OC	141183033	LZGVSHAOWJOSKI-UHFFFAOYSA-N	238.371	4.084	30	30	BIEC	
C/C(=N\O)c1sc2ccc(Cl)cc2c1C	172301	YSCYMSKMXHIZHX-NTUHNPAUSA-N	239.727	4.061	30	30	BIEC	
C/C=N/c1ccccc1C(=O)OCCCCCC	100314556	SLZBWFCFGYFQBU-AYSLTRBKSA-N	247.338	4.146	30	30	BIEC	
C=C[C@](C)(CCC=C(C)C)O[C@@H](C)OCC	5861262	ZJPKYCLAROITRY-UONOGXRCSA-N	226.360	4.077	30	30	BIEC	
C=C(C)CCC[C@H](C)CCOC(=O)CCC	1850991	PYGYQOOIXMJQOJ-ZDUSSCGKSA-N	226.360	4.102	30	30	BIEC	endogenous,in-man
C=C[C@H](c1ccccc1)c1cc(C)c(C)o1	39109217	URRQANQLDCEMDX-CQSZACIVSA-N	212.292	4.214	30	30	BIEC	
C=CCc1cc(C2CCCCC2)ccc1O	72232946	LCJTYLDPAOAIAQ-UHFFFAOYSA-N	216.324	4.168	30	30	BIEC	
CC(C)=CC(=O)/C=C(/C)[C@H]1CC=C(C)CC1	14859929	OJEFBZMKKJTKKK-ZVHGMHCTSA-N	218.340	4.214	30	30	BIEC	endogenous,in-man
C#C/C(=C\[C@H]1O[C@]1(C)CC)CCCCCC	39102180	VDZPUXCRKSPERH-MSIAHBHRSA-N	220.356	4.084	30	30	BIEC	
CCCCCCC[C@H](O)c1ccc(OC)cc1	108307661	JMNWCIKIRDIJBT-HNNXBMFYSA-N	236.355	4.089	30	30	BIEC	
CC(=O)/C=C/[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@H]2C	256090772	RECXHCCZEUDJOW-JHJRIMBCSA-N	234.383	4.086	30	30	BIEC	
CCCCCCCCCCCCC[C@H](O)CO	100304588	FETBCQJCOOEKPM-HNNXBMFYSA-N	244.419	4.041	30	30	BIEC	
CC(C)CCC[C@@H](C)CCC[C@@H](C)C=O	5758622	MBZCATXQAHUZEZ-ZIAGYGMSSA-N	212.377	4.454	30	30	BIEC	
CC[C@]1(c2ccccc2)O[C@@H]1c1ccccc1	39102482	WTVDAZOYXCCQFU-HZPDHXFCSA-N	224.303	4.063	30	30	BIEC	
CCCCCCCCC(=O)OCc1ccccc1	2564120	KVIQEJMWUXBBQJ-UHFFFAOYSA-N	248.366	4.480	30	30	BIEC	
CCCCCCCCC/C=C(\C)C(=O)O	100053890	JVAKNQLSBYBCSZ-VAWYXSNFSA-N	212.333	4.158	30	30	BIEC	
c1ccc2c(c1)cc([C@H]1CO1)c1ccccc12	6118033	KPIUYVXMSUXSCF-MRXNPFEDSA-N	220.271	4.064	30	30	BIEC	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)C(C)C	111412269	BFKQQVWLWQKHFZ-MMQHEFTJSA-N	220.356	4.150	30	30	BIEC	
C=CCN(c1ccccc1)c1ccccc1	21999270	NYLGUNUDTDWXQE-UHFFFAOYSA-N	209.292	4.011	30	30	BIEC	
CC(C)c1ccc(NC2(C#N)CCCCC2)cc1	145589	QRHJLMXCZRLKLY-UHFFFAOYSA-N	242.366	4.448	30	30	BIEC	
CCCCCCC/C=C1\CCCCC1=O	111484637	FOTNXVZRWMBVGZ-JLHYYAGUSA-N	208.345	4.416	30	30	BIEC	
CCCC[C@H](CC)C[S@+](CC)C[C@@H](C)C#N	34064324	LHOMQRZZXSIPDI-DZKIICNBSA-N	242.452	4.001	30	30	BIEC	
CCCC[C@H](CC)C[S@@+](CC)C[C@H](C)C#N	263584156	LHOMQRZZXSIPDI-YCPHGPKFSA-N	242.452	4.001	30	30	BIEC	
CC(C)=CC(=O)/C=C(/C)CCCc1ccoc1	137780463	KPYPPWAWICYALB-RAXLEYEMSA-N	232.323	4.084	30	30	BIEC	
CC(C)=CCC/C(C)=C/CC[C@H](C)C=O	6020431	ZXGMEZJVBHJYEQ-SSUFTNFISA-N	208.345	4.294	30	30	BIEC	
C=C(CCO[C@@H](C)OCC)[C@H]1CC=C(C)CC1	5861108	NCYWZQBBJWLPIM-GJZGRUSLSA-N	238.371	4.078	30	30	BIEC	
CCCCCCC[C@H]1CC[C@@H](NC(C)=O)CC1	2265381539	UZHGVCUNLNMBBT-GASCZTMLSA-N	239.403	4.042	30	30	BIEC	
[N-]=[N+]=Nc1ccc(OC(F)(F)F)c(Cl)c1	231447619	UMFQDTATOCHIJH-UHFFFAOYSA-N	237.568	4.180	30	30	BIEC	
N#Cc1cc(-c2ccccc2)oc1-c1ccccc1	113340	PWENHIBZIWEQFD-UHFFFAOYSA-N	245.281	4.485	30	30	BIEC	
CC(=O)C1=C[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@@H]12	256286212	DJIJJFMTWUCSTI-ZQDZILKHSA-N	232.367	4.128	30	30	BIEC	
CC/C(C)=N/[C@H]1C[C@H](/N=C(\C)CC)CC[C@H]1C	33611060	YIVCBTFDBCYFIL-ONPZKFKPSA-N	236.403	4.285	30	30	BIEC	
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H](C)CC[C@@H]13)C2(C)C	42850848	ITYNGVSTWVVPIC-PDWCTOEPSA-N	204.357	4.271	30	30	BIEC	biogenic,in-vitro
C=C[C@@](C)(CCC=C(C)C)O[C@H](C)OCC	5860777	ZJPKYCLAROITRY-KGLIPLIRSA-N	226.360	4.077	30	30	BIEC	
CC/C(C)=N/[C@@H]1CC[C@@H](C)[C@H](/N=C(\C)CC)C1	137412056	YIVCBTFDBCYFIL-HBTFZWGISA-N	236.403	4.285	30	30	BIEC	
C/C=C/C(=O)C1=C(CC)CCCC1(C)C	111401270	FKXJNDRRTCDTPL-VMPITWQZSA-N	206.329	4.048	30	30	BIEC	
C=C1CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@@H]3C	2555254	DYLPEFGBWGEFBB-SFDCQRBFSA-N	204.357	4.415	30	30	BIEC	
CC(C)(C)C#CC(C)(C)C#CC(C)(C)C	111330389	XQCLEAPKEXXCOD-UHFFFAOYSA-N	204.357	4.112	30	30	BIEC	
O/N=C1\c2ccccc2-c2ccc3ccccc3c21	96334763	NPMYDDSLFBIYPN-ISLYRVAYSA-N	245.281	4.047	30	30	BIEC	
c1ccc2cc3c4c(ccc3cc2c1)CC[C@@H]1O[C@H]41	1845352	BPWAWXRCSBRVLU-WMZOPIPTSA-N	246.309	4.379	30	30	BIEC	
CCCCCCCCCCCCC[C@@H](O)CO	100304590	FETBCQJCOOEKPM-OAHLLOKOSA-N	244.419	4.041	30	30	BIEC	
CCCCCCCC1CCC(NC(C)=O)CC1	216081098	UZHGVCUNLNMBBT-UHFFFAOYSA-N	239.403	4.042	30	30	BIEC	
CC(CC(=O)c1ccccc1)=Nc1ccccc1	242592431	OUILAXKWRISQKY-UHFFFAOYSA-N	237.302	4.052	30	30	BIEC	
C=C1CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	104876995	DYLPEFGBWGEFBB-CXTNEJHOSA-N	204.357	4.415	30	30	BIEC	
[N-]=[N+]=Nc1ccc(SC(F)(F)F)cc1	220424508	OMIQKMJLCGGYCU-UHFFFAOYSA-N	219.191	4.240	30	30	BIEC	
C=CCC1(NC2CCCCC2)CCCCC1	4644098	FKEWHTFXPAIAFY-UHFFFAOYSA-N	221.388	4.188	30	30	BIEC	
C=C(C)CCC[C@H](C)CCO[C@@H](C)OCC	5861207	YKUFXXRBFCCEKW-KBPBESRZSA-N	228.376	4.158	30	30	BIEC	
C=C[C@@](C)(CCCC(C)C)O[C@H](C)OCC	5860782	IJOLRHXMJRNZNP-KGLIPLIRSA-N	228.376	4.157	30	30	BIEC	
N#C[C@H]1CCCCc2c1[nH]c1ccc(Cl)cc21	499844	SSAKYTXWIWFMCI-SECBINFHSA-N	244.725	4.155	30	30	BIEC	
CCCCCC/C=C/CCCCCCO	59724916	QXYAJPQXTGQWRU-BQYQJAHWSA-N	212.377	4.456	30	30	BIEC	
CCCCCCCCC/C=C/C[C@@H]1CO1	103824364	QNRDSEBPIRXMOA-PLSXKVAHSA-N	210.361	4.472	30	30	BIEC	
Cc1ccc(C=Nc2ccc(F)cc2F)cc1	254525470	SOTQESSWSDIJOW-UHFFFAOYSA-N	231.245	4.024	30	30	BIEC	
CCCc1ccc(/C=N/c2ccc(C#N)cc2)cc1	5844614	WNPUCDQWHSMXIN-CPNJWEJPSA-N	248.329	4.261	30	30	BIEC	
C=C(C)C(=O)OC[C@@H](C)CCCCCCCC	111903732	MDVCZOLFOLUIGJ-AWEZNQCLSA-N	240.387	4.492	30	30	BIEC	
C[C@@H]1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C	256599417	RBQQAPZKUGJMCR-DGMCESFYSA-N	222.372	4.016	30	30	BIEC	
C=C(C)CCC[C@@H](C)CCO[C@H](C)OCC	5860746	YKUFXXRBFCCEKW-ZIAGYGMSSA-N	228.376	4.158	30	30	BIEC	
C=C(C)CCC[C@@H](C)CCOC(=O)CCC	1850993	PYGYQOOIXMJQOJ-CYBMUJFWSA-N	226.360	4.102	30	30	BIEC	endogenous,in-man
CC(=O)/C=C/CCCCCCc1ccccc1	33842749	STGSDEQHQBTUOL-YRNVUSSQSA-N	230.351	4.325	30	30	BIEC	
C[C@@H]1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C	256599423	RBQQAPZKUGJMCR-HYFYGGESSA-N	222.372	4.016	30	30	BIEC	
C#Cc1ccc(N(CCCC)CCCC)cc1	114090966	GYEJUFWGFHPFAR-UHFFFAOYSA-N	229.367	4.075	30	30	BIEC	
CCCCCCCCC(=O)OC[C@H](C)CC	100297784	VJMUYXUHYWZMAT-CYBMUJFWSA-N	228.376	4.326	30	30	BIEC	
CC(=O)/C=C/[C@@H]1[C@H](C)[C@H]2C[C@@H](C(C)C)[C@H]1C=C2C	256082795	AUQJNSWUHBMLGO-PUPPIFPVSA-N	246.394	4.252	30	30	BIEC	
CCCCCCCCC/C=C/C[C@H]1CO1	103824369	QNRDSEBPIRXMOA-VNDWYCCKSA-N	210.361	4.472	30	30	BIEC	
C=C[C@@](C)(CCCC(C)C)O[C@@H](C)OCC	5861279	IJOLRHXMJRNZNP-KBPBESRZSA-N	228.376	4.157	30	30	BIEC	
C=C(CC)CCCC(C)(C)OC(=O)CC(C)C	38652298	YOUZPPOBZXKXHX-UHFFFAOYSA-N	240.387	4.491	30	30	BIEC	
CCCCCCCCCOC(=O)CC(C)C	2567766	JHKZVDVMXZGMOX-UHFFFAOYSA-N	228.376	4.326	30	30	BIEC	endogenous,in-man
CCC[C@H](C=O)CC[C@@H]1CC=C(C)C1(C)C	38634023	RYOMWOMFXGBTGU-KBPBESRZSA-N	222.372	4.374	30	30	BIEC	
CC/C(C)=N/[C@@H]1CCC[C@@H](/N=C(\C)CC)C1C	33611057	SFLBYQYWSNYXCL-IPTLNZDGSA-N	236.403	4.285	30	30	BIEC	
CCCCCCCCC[C@@H](CC)COC=O	111902608	UEOVEXIOAPBXAW-CQSZACIVSA-N	228.376	4.326	30	30	BIEC	
C=C(CCO[C@@H](C)OCC)[C@@H]1CC=C(C)CC1	5861113	NCYWZQBBJWLPIM-LSDHHAIUSA-N	238.371	4.078	30	30	BIEC	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O	14764993	BFWKKBSHTOEBHL-OFQRWUPVSA-N	234.383	4.374	30	30	BIEC	
Cc1cc(C#N)c2c(C)ccc(C(C)C)cc1-2	1043823	GELSVSPVEQYTSW-UHFFFAOYSA-N	223.319	4.403	30	30	BIEC	
CCCCCCCCc1ccccc1N	59359854	RUUWTSREEUTULQ-UHFFFAOYSA-N	205.345	4.172	30	30	BIEC	
C#CCCCCCC#CCCCCCC#C	111342191	FQMIMRQHPBBFQF-UHFFFAOYSA-N	214.352	4.157	30	30	BIEC	
CC(C)=CC(=O)C[C@@H](C)c1ccc(C)cc1	13377494	NAAJVHHFAXWBOK-CYBMUJFWSA-N	216.324	4.024	30	30	BIEC	endogenous,in-man
CC[C@H]1CC=C(c2ccc(C#N)c(F)c2)CC1	39102895	RIYGWGKRTIPZGE-NSHDSACASA-N	229.298	4.291	30	30	BIEC	
C=CCC1=C(CCCC)C[C@@H](CC)OC1	39101230	GQKQPFOADGIXSF-CQSZACIVSA-N	208.345	4.248	30	30	BIEC	
CCCCCCCCCCC(C)(C)O	114442444	YVVFTTGYNOVKSI-UHFFFAOYSA-N	200.366	4.288	30	30	BIEC	
CCCCCCCCCCCCNCN=O	111473753	UTQCENHRAGIDND-UHFFFAOYSA-N	228.380	4.221	30	30	BIEC	
CCCCC#Cc1ccc(C#CCCCC)nc1	38237366	MMBIJROCYKMTJN-UHFFFAOYSA-N	239.362	4.165	30	30	BIEC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=O	201941320	MJUCEVOCSCWXCJ-HLPPOEQASA-N	236.399	4.454	30	30	BIEC	
C/C1=C/CC[C@]2(C)O[C@@H]2CC/C(C)=C\CC1	38611197	PAZWFUGWOAQBJJ-HQEQMAGVSA-N	220.356	4.391	30	30	BIEC	
[N-]=[N+]=Nc1cccc(C(F)(F)F)c1Cl	2265384478	IYKZDVVPCDLRQO-UHFFFAOYSA-N	221.569	4.301	30	30	BIEC	
CCCCCCCCCOC(=O)CCC	1841123	RVNCBAPCNVAWOY-UHFFFAOYSA-N	214.349	4.080	30	30	BIEC	
O=C1/C(=C/C2CCCCC2)CCc2ccccc21	4709448	RGQLXQCDOGHGGP-NTCAYCPXSA-N	240.346	4.322	30	30	BIEC	
CCCCCCC/N=C(\C)c1ccccc1O	17545096	KWCMZQHAOYTQIW-DTQAZKPQSA-N	233.355	4.172	30	30	BIEC	
C=C(C)CCC[C@@H](C)CCO[C@@H](C)OCC	5861248	YKUFXXRBFCCEKW-KGLIPLIRSA-N	228.376	4.158	30	30	BIEC	
C=C[C@](C)(CCCC(C)C)O[C@H](C)OCC	5860765	IJOLRHXMJRNZNP-ZIAGYGMSSA-N	228.376	4.157	30	30	BIEC	
C=C[C@](C)(CCC=C(C)C)OC(=O)C(C)(C)C	34584160	ZZYCDPNQWULUFL-OAHLLOKOSA-N	238.371	4.267	30	30	BIEC	
C=CC[N+](CCCC)(CCCC)CCCC	33637660	FVTLZJPHMIVATA-UHFFFAOYSA-N	226.428	4.390	30	30	BIEC	
CCCCCCCCCOC(=O)CCCC	103822028	QACHAKPYKAPHJQ-UHFFFAOYSA-N	228.376	4.470	30	30	BIEC	
C=CC[C@@H](OCc1ccccc1)C(C)(C)C	21990218	CYTMRCFVBOCVMW-CQSZACIVSA-N	218.340	4.194	30	30	BIEC	
C=CCCCCCCCCC(=O)NCC(C)C	5022169	HZCVULHMXDHNLQ-UHFFFAOYSA-N	239.403	4.065	30	30	BIEC	
C=C(C)CCC[C@H](C)CCOC(=O)CC(C)C	25669570	OZAWINZSOFVOBJ-AWEZNQCLSA-N	240.387	4.348	30	30	BIEC	endogenous,in-man
C=C(C)CCC1=C(C(C)C)CC[C@@H](C)C1=O	13382500	GPXJKVFRKZAYCC-GFCCVEGCSA-N	220.356	4.294	30	30	BIEC	endogenous,in-man
CC/C(C)=N/[C@H]1C[C@H](/N=C(\C)CC)CC[C@@H]1C	33611062	YIVCBTFDBCYFIL-LKTRGCGJSA-N	236.403	4.285	30	30	BIEC	
C/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C\CC1	38611195	PAZWFUGWOAQBJJ-STPJBKJFSA-N	220.356	4.391	30	30	BIEC	
CC(=O)/C=C/[C@@H]1[C@@H](C)[C@H]2C[C@H](C(C)C)[C@H]1C=C2C	263583806	AUQJNSWUHBMLGO-XRWQFWSFSA-N	246.394	4.252	30	30	BIEC	
C=C/C(C)=C/CC(C)(C)/C(=N\O)C(C)C	38635145	MEJYWDUBOCZFFS-FENWIEIGSA-N	209.333	4.021	30	30	BIEC	endogenous,in-man
CCCCCCCCCCCCCOCCO	59660505	OJDDJQYSKDIXOE-UHFFFAOYSA-N	244.419	4.306	30	30	BIEC	in-vitro
C=C1CCCC(C)(C)[C@]1(C)CCCOC(C)=O	199878105	PCKOSAITDXYALP-OAHLLOKOSA-N	238.371	4.102	30	30	BIEC	
CCCCCCCC[C@H](S)CCOC	111904748	HUUJQDFMPMNKGP-LBPRGKRZSA-N	218.406	4.072	30	30	BIEC	
C=CCCCCCCCCC(=O)OCCC	2566041	WSIZDNPFIBZART-UHFFFAOYSA-N	226.360	4.246	30	30	BIEC	
CC(C)=CC(=O)/C=C(/C)[C@@H]1CC=C(C)CC1	13377639	OJEFBZMKKJTKKK-QLKUMGTLSA-N	218.340	4.214	30	30	BIEC	endogenous,in-man
CCCCCCCCC[C@@H](C)C(OC)OC	95863695	NJXYRZMLVYMJHM-CYBMUJFWSA-N	230.392	4.382	30	30	BIEC	
CC(=O)/C=C/[C@@H]1C[C@H]2C[C@H](C(C)C)[C@H]1C[C@@H]2C	256090771	RECXHCCZEUDJOW-BRXAFUGJSA-N	234.383	4.086	30	30	BIEC	
C=C[C@@](C)(CCC=C(C)C)OC(=O)CCCC	5819903	BYTYEUINJPKZIB-HNNXBMFYSA-N	238.371	4.411	30	30	BIEC	biogenic
CC/C(C)=N/[C@H]1CCC[C@H](/N=C(\C)CC)C1C	33611059	SFLBYQYWSNYXCL-RSWAEARASA-N	236.403	4.285	30	30	BIEC	
CC/C(C)=N/[C@@H]1CC[C@H](C)[C@H](/N=C(\C)CC)C1	38645027	YIVCBTFDBCYFIL-VEXZQFTJSA-N	236.403	4.285	30	30	BIEC	
C=C(C)C(=O)O[C@H](C)CCCCCCCC	111904130	WFBABIZEXSULPX-CYBMUJFWSA-N	226.360	4.245	30	30	BIEC