smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)=CCC[C@H]1C=CCC[C@@H]1C#N	5158766	ZJTPYSDRFRXYMI-CHWSQXEVSA-N	189.302	3.839	30	30	AHEC	
C/C=C\C#CCCCCCCC	137650936	DZJQHWUBUBRWEE-HYXAFXHYSA-N	164.292	3.926	30	30	AHEC	
C[C@@H]1CCC2=C(C[C@@H](C#N)C[C@H]2C)C1	263584652	YEVCTGOJOVCQBE-MXWKQRLJSA-N	189.302	3.673	30	30	AHEC	
CC(C)=CCCC1=CC[C@@H](C#N)CC1	5195628	YLVMNUKZYAGOOK-CYBMUJFWSA-N	189.302	3.983	30	30	AHEC	
C=C(C)[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C	238790173	LLLZQCRAEFSLPQ-WOPDTQHZSA-N	164.292	3.801	30	30	AHEC	
CC(C)=CCCC1=CCC[C@H](C#N)C1	5158680	GEJOPKQYKGEUFA-ZDUSSCGKSA-N	189.302	3.983	30	30	AHEC	
C[C@@H](CC(C)(C)C#N)c1ccccc1	6020388	GWCCFAFCQHECBM-NSHDSACASA-N	187.286	3.730	30	30	AHEC	
C[C@@H]1C[C@H]2[C@H](C/C1=C/CC#N)C2(C)C	101907119	WHPKEUKLQUSZBC-OLVMICMNSA-N	189.302	3.529	30	30	AHEC	
CC[C@H](C)CCC[C@H](C)CCC=O	5924690	XAUQKOJHYTYNRM-RYUDHWBXSA-N	184.323	3.818	30	30	AHEC	
C[C@H](C=O)CC[C@H]1CC[C@H](C)C1(C)C	256081255	GUYGVAVSYCHUCB-SRVKXCTJSA-N	196.334	3.674	30	30	AHEC	
C[C@H](CC(C)(C)C#N)c1ccccc1	6036128	GWCCFAFCQHECBM-LLVKDONJSA-N	187.286	3.730	30	30	AHEC	
CC(C)(C)/N=C/C=C/C[Si](C)(C)C	195751495	YXVYWUJNEPUHPT-ANKZSMJWSA-N	197.398	3.750	30	30	AHEC	
CCCCCCCCCC[C@H](C)N	60138592	VXUXKOBYNVVANW-LBPRGKRZSA-N	185.355	3.864	30	30	AHEC	
C=C[C@H](O)CCCCCCCCC	111409575	NJRDPOCRDOOHLF-LBPRGKRZSA-N	184.323	3.674	30	30	AHEC	
C=C(C)[C@@H]1CC(C)=C[C@H](C)[C@@H]1C	238790175	LLLZQCRAEFSLPQ-SRVKXCTJSA-N	164.292	3.801	30	30	AHEC	
C=C(C)CCC[C@H](C)C[C@H](O)CC	32184137	CNGGPKWJEPGPQH-NWDGAFQWSA-N	184.323	3.530	30	30	AHEC	
CC(C)CCCC1=CC[C@H](C=O)CC1	33607316	QXCGZLBKYFEHDE-ZDUSSCGKSA-N	194.318	3.738	30	30	AHEC	
C=C(C)[C@@H]1[C@@H](C)C=C(C)C[C@H]1C	256080735	JARFYGJEQCRGOP-QJPTWQEYSA-N	164.292	3.801	30	30	AHEC	
C=C1CCCC(C)(C)[C@@H]1CC[C@H](C)O	6020651	XYSOCYCFJHMQON-NWDGAFQWSA-N	196.334	3.530	30	30	AHEC	
CCCCC/C=N/Nc1ccccc1	34143994	BRLDJXRVGFQDAP-ACCUITESSA-N	190.290	3.665	30	30	AHEC	
CC(C)c1ccc(N=[N+]=[N-])cc1	36928126	CZCQLOBFXPPLNP-UHFFFAOYSA-N	161.208	3.752	30	30	AHEC	
C[C@H](CCC#N)CCc1ccccc1	6036191	MJQFJAHXUKARCW-GFCCVEGCSA-N	187.286	3.559	30	30	AHEC	
C=C1CCCC(C)(C)[C@H]1C(=O)/C=C/C	100154428	IXLLBXDECOMIBP-HOSRBBHYSA-N	192.302	3.514	30	30	AHEC	
C1CCC(/N=C2\C[C@H]3CC[C@H]2C3)CC1	100139005	SEOAYSIBWDATAR-HPQGGDDDSA-N	191.318	3.580	30	30	AHEC	
CCCCCCCC/C=C\CC(=O)O	59724656	XZJZNZATFHOMSJ-KTKRTIGZSA-N	198.306	3.768	30	30	AHEC	in-vitro
C[C@H]1C[C@H](C#N)CC2=C1CC[C@@H](C)C2	5763536	YEVCTGOJOVCQBE-VWYCJHECSA-N	189.302	3.673	30	30	AHEC	
CC(C)=CCCC1=CC[C@H](C#N)CC1	5195616	YLVMNUKZYAGOOK-ZDUSSCGKSA-N	189.302	3.983	30	30	AHEC	
C=C1CCCC(C)(C)[C@H]1CC[C@H](C)O	6020662	XYSOCYCFJHMQON-RYUDHWBXSA-N	196.334	3.530	30	30	AHEC	
C=C(C)O[C@H]1C=C(C)CC(C)(C)C1	39090070	BWBLHBGBRZYUFT-NSHDSACASA-N	180.291	3.672	30	30	AHEC	
CC(C)C1(C#N)CCCCCC1	39104038	UGUHGWPJKTWYLK-UHFFFAOYSA-N	165.280	3.507	30	30	AHEC	
CC1=CC[C@@H](CC[C@@H](C)C=O)C1(C)C	34064994	QLWDKMHMOKIPHQ-ZYHUDNBSSA-N	194.318	3.594	30	30	AHEC	
CC(C)c1ccc(C[C@H](C)C#N)cc1	5761601	MCYOGOKMJRETFY-NSHDSACASA-N	187.286	3.512	30	30	AHEC	
CC1=CC[C@H]([C@@H](C)C[C@H](C)C=O)CC1	256081432	NFPDNGNDFHNRDX-AVGNSLFASA-N	194.318	3.594	30	30	AHEC	
CCC(=O)/C(C)=C(\C)[C@H](C)C(C)(C)C	111893172	RJMPLNRTACPFQN-USKTWTLRSA-N	196.334	3.984	30	30	AHEC	
C[C@@H]1C[C@H]2[C@@H](C/C1=C/CC#N)C2(C)C	101907123	WHPKEUKLQUSZBC-MSUBTLRASA-N	189.302	3.529	30	30	AHEC	
O=C(C1=CCCCC1)C1CCCCC1	39248211	ONWZINNFAFALNQ-UHFFFAOYSA-N	192.302	3.636	30	30	AHEC	in-vitro
C=C(C)c1cc(C)c(C)cc1C	111401845	IFKGNSBJIQOCSH-UHFFFAOYSA-N	160.260	3.645	30	30	AHEC	
CCCCCCCCCC[C@@H](C)N	60138590	VXUXKOBYNVVANW-GFCCVEGCSA-N	185.355	3.864	30	30	AHEC	
CCCCCCCc1cccc(N)c1	80388058	XWYXHMNZSCJINX-UHFFFAOYSA-N	191.318	3.782	30	30	AHEC	
O=CC1(C2=CCCCC2)CCCCC1	200345533	LXTQTAJFSMGIGH-UHFFFAOYSA-N	192.302	3.636	30	30	AHEC	
C=C[C@@](C)(Cl)CCC=C(C)C	90734767	PJILXNRGDWHSRA-SNVBAGLBSA-N	172.699	3.916	30	30	AHEC	
C=C(C(C)C)[C@H]1C(C)=CCC[C@@H]1C#N	38633619	AWQUQWSGHGKIMK-CHWSQXEVSA-N	189.302	3.695	30	30	AHEC	
CC(C)C1CCC(C[C@H](C)C=O)CC1	33986299	ZVPQMVSVAYSBAQ-HIFPTAJRSA-N	196.334	3.674	30	30	AHEC	
CC/C(C)=C(C)/C(C)=C(\C)C(C)=O	111896201	FRZSBCAQKUEFDA-BNFZFUHLSA-N	180.291	3.658	30	30	AHEC	
CC(C)C[C@@](C)(C#N)/N=N/C(C)(C)C	5759861	HSMAVZYQDXUJLK-JKJHPVACSA-N	195.310	3.565	30	30	AHEC	
C=C[C@](C)(CC=O)CCC=C(C)C	5158743	PMJQBPUSPGTQQL-LBPRGKRZSA-N	180.291	3.514	30	30	AHEC	
CCCCC[C@@H](C#N)CCC	90429936	NJABNUVNVZSEGN-JTQLQIEISA-N	153.269	3.507	30	30	AHEC	
CCCCCCCCP(C)(C)=O	2560452	LSCHYBAAWCZBDM-UHFFFAOYSA-N	190.267	3.970	30	30	AHEC	
C/C(=C\C(=O)C(C)(C)C)C(C)(C)C	4692754	JDSKGLJSYUSELX-CMDGGOBGSA-N	182.307	3.594	30	30	AHEC	
CC(C)(C)c1ccc(N=[N+]=[N-])cc1	36928120	FPTZBVJQJYUZKV-UHFFFAOYSA-N	175.235	3.926	30	30	AHEC	
CC(=O)/C=C/C=C(\C)CCCC(C)C	34330554	HBZBROBMQHJIBO-KOOBJXAQSA-N	194.318	3.904	30	30	AHEC	
C=C[C@@H](C)CC/C=C(\C)C[C@@H](C)C=O	6020436	ZFSXPBRJVFBKHU-HIZVYSOWSA-N	194.318	3.760	30	30	AHEC	
C=CC(C)(C)NC(C)(C)CC(C)(C)C	2387346	DOCOFQOBLOTXDB-UHFFFAOYSA-N	197.366	3.755	30	30	AHEC	
Cc1cc(C)c(N=[N+]=[N-])c(C)c1	31477254	YNOHHRQEKATAMQ-UHFFFAOYSA-N	161.208	3.554	30	30	AHEC	
C=C(C(C)C)[C@@H]1C[C@H](C#N)CC=C1C	38633604	LKDAKLHGGACMHV-CHWSQXEVSA-N	189.302	3.695	30	30	AHEC	
CCCCCC/C=C1\CCCC1=O	100068086	PBNMXJOZTAVFCR-DHZHZOJOSA-N	180.291	3.636	30	30	AHEC	
C=CC[C@H](OC)c1ccc(Cl)cc1	21990175	DSLOVRNFUYYDGV-NSHDSACASA-N	196.677	3.604	30	30	AHEC	
Cc1cc(Cl)ccc1N=[N+]=[N-]	34582810	SUIVXOWPLXWGPB-UHFFFAOYSA-N	167.599	3.590	30	30	AHEC	
CC(C)(C)C1CCC(S)CC1	20476702	AREUVQQJZCFPEM-UHFFFAOYSA-N	172.337	3.521	30	30	AHEC	
C/C=C/C#CC#C/C=C/C=C/CCCC	96336241	BXCQMFBOESMZEZ-DLDWCUKGSA-N	198.309	3.872	30	30	AHEC	
CCC(=O)/C(C)=C(\C)[C@@H](C)C(C)(C)C	111893170	RJMPLNRTACPFQN-PBQZMEPESA-N	196.334	3.984	30	30	AHEC	
C[C@H](C=O)CC[C@@H]1CC[C@@H](C)C1(C)C	118882042	GUYGVAVSYCHUCB-QJPTWQEYSA-N	196.334	3.674	30	30	AHEC	
C[C@H]1C[C@@H](C#N)CC2=C1CC[C@@H](C)C2	5763535	YEVCTGOJOVCQBE-OUAUKWLOSA-N	189.302	3.673	30	30	AHEC	
CCCC/C=C\C=C\CCCC=O	44135119	LDQDYNHCLZNOFB-IGTJQSIKSA-N	180.291	3.658	30	30	AHEC	
CC(C)c1ccccc1N=[N+]=[N-]	36928121	WZWDRSJNEZGLDX-UHFFFAOYSA-N	161.208	3.752	30	30	AHEC	
C[C@@]12CC3CC(C#N)(C1)C[C@](C)(C3)C2	34085581	OEXPKZUHIXLJBX-UNTZMWQOSA-N	189.302	3.507	30	30	AHEC	
C/C=C/C(=O)/C=C(\C)CC(C)(C)C	111906370	RRGOJMZSOZFVKM-LQPGMRSMSA-N	180.291	3.514	30	30	AHEC	
C=C1CCCC(C)(C)[C@@H]1CC[C@@H](C)O	6036460	XYSOCYCFJHMQON-VXGBXAGGSA-N	196.334	3.530	30	30	AHEC	
C#CC[C@@H](O)CCCCCCCCC	125609172	WKKSFTVFBMVRFI-CYBMUJFWSA-N	196.334	3.511	30	30	AHEC	
CCCCCCCCSC(C)=O	2390170	NQMNVUDCUZKJRL-UHFFFAOYSA-N	188.336	3.627	30	30	AHEC	in-vitro
CCCCCCC[C@@H]1CCCO1	95793014	VBQKNJGYWOBPMY-LLVKDONJSA-N	170.296	3.526	30	30	AHEC	
C=CC[C@H](O)/C=C(\C)CCC=C(C)C	5158614	BGAGVDYLLDRYCL-XSNHNAGMSA-N	194.318	3.616	30	30	AHEC	
Cc1cccc(Cl)c1N=[N+]=[N-]	238524486	JKHCXODRQMRMRU-UHFFFAOYSA-N	167.599	3.590	30	30	AHEC	
CCCCCCCC[C@H]1CCC[C@@H]1N	95722582	GYINFLGIGCPCEO-STQMWFEESA-N	197.366	3.864	30	30	AHEC	
C=C(C(C)C)[C@@H]1C(C)=CCC[C@H]1C#N	38633616	AWQUQWSGHGKIMK-STQMWFEESA-N	189.302	3.695	30	30	AHEC	
C=C(C)[C@@H]1[C@H](C)C=C(C)C[C@@H]1C	238790178	JARFYGJEQCRGOP-GRYCIOLGSA-N	164.292	3.801	30	30	AHEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CCCC#N	256081235	FUWRDISUIDPNNF-SDDRHHMPSA-N	191.318	3.753	30	30	AHEC	
CC(C)(C)c1cccc(N=[N+]=[N-])c1	142800622	PNUGGPDTXGMRFN-UHFFFAOYSA-N	175.235	3.926	30	30	AHEC	
C=C(C(C)C)[C@H]1C[C@H](C#N)CC=C1C	38633598	LKDAKLHGGACMHV-OLZOCXBDSA-N	189.302	3.695	30	30	AHEC	
CC(=Nc1ccccc1)c1ccccc1	256081186	CBXWICRJSHEQJT-UHFFFAOYSA-N	195.265	3.827	30	30	AHEC	
CC1=CC[C@H]([C@H](C)C[C@@H](C)C=O)CC1	38634648	NFPDNGNDFHNRDX-UPJWGTAASA-N	194.318	3.594	30	30	AHEC	
C[C@@H](CCC#N)CCc1ccccc1	6020460	MJQFJAHXUKARCW-LBPRGKRZSA-N	187.286	3.559	30	30	AHEC	
CCC(C)(C)C1CCC(C#N)CC1	37245606	YGOQJPOQECSGQK-UHFFFAOYSA-N	179.307	3.753	30	30	AHEC	
CCCCCCCC/C=C\CCO	59724862	BDGQTWOHKASHQU-KTKRTIGZSA-N	184.323	3.676	30	30	AHEC	in-vitro
CCCCCC/C=C/[C@@H]1CCC[C@H]1O	59844041	GTYXKBIQFNWCAQ-SKFMMRCFSA-N	196.334	3.674	30	30	AHEC	
CCCCCCCC[C@@H]1CCC[C@@H]1N	95722579	GYINFLGIGCPCEO-OLZOCXBDSA-N	197.366	3.864	30	30	AHEC	
C=C1CCCC(C)(C)[C@@H]1/C=C/C(C)=O	96068418	SFEOKXHPFMOVRM-ABZNLYFFSA-N	192.302	3.514	30	30	AHEC	endogenous,in-man
C[C@@H]1C[C@@H]2[C@H](C/C1=C/CC#N)C2(C)C	44710216	WHPKEUKLQUSZBC-UXSOXBCLSA-N	189.302	3.529	30	30	AHEC	
C=C(C(C)C)[C@H]1C(C)=CCC[C@H]1C#N	38633622	AWQUQWSGHGKIMK-QWHCGFSZSA-N	189.302	3.695	30	30	AHEC	
CCCCCCC[C@H]1CCCO1	95793015	VBQKNJGYWOBPMY-NSHDSACASA-N	170.296	3.526	30	30	AHEC	
C=CC[C@@H](O)/C=C(\C)CCC=C(C)C	5158612	BGAGVDYLLDRYCL-RSKUSDAESA-N	194.318	3.616	30	30	AHEC	
CC(C)=CCC[C@@H]1C=CCC[C@@H]1C#N	5158730	ZJTPYSDRFRXYMI-QWHCGFSZSA-N	189.302	3.839	30	30	AHEC	
C[C@@H]1C[C@@H]2[C@@H](C/C1=C/CC#N)C2(C)C	141836002	WHPKEUKLQUSZBC-IHQRNPBKSA-N	189.302	3.529	30	30	AHEC	
C=C[C@@H](O)CCCCCCCCC	111409572	NJRDPOCRDOOHLF-GFCCVEGCSA-N	184.323	3.674	30	30	AHEC	
C=C(C)[C@@H]1[C@H](C)C=C(C)C[C@H]1C	137158492	JARFYGJEQCRGOP-IJLUTSLNSA-N	164.292	3.801	30	30	AHEC	
[N-]=[N+]=Nc1c(Cl)cccc1Cl	35904639	BYRWOSJFHWKXET-UHFFFAOYSA-N	188.017	3.935	30	30	AHEC	
C=C[C@H]1CC[C@H](CCC)CC1	250221138	WQLMITAVFBXRKU-XYPYZODXSA-N	152.281	3.779	30	30	AHEC	
C=C(CCCCOC)C1CCCCC1	33611110	AGBZDYNQIZQHHY-UHFFFAOYSA-N	196.334	3.940	30	30	AHEC	
C=C(O)CCCCCCCC	100114563	LDSZNKOYKQUZJL-UHFFFAOYSA-N	156.269	3.809	30	30	AHEC	
CCCCCCCC/C=C/OC	95618228	OVQHJRCXRNGXRJ-ZHACJKMWSA-N	170.296	3.897	30	30	AHEC	endogenous,in-man
C=C1CCCC(C)(C)[C@H]1CCC(C)=O	5159658	ZLPHULOLXDKCND-LBPRGKRZSA-N	194.318	3.738	30	30	AHEC	
CC(C)=CCC[C@@H]1C=CCC[C@H]1C#N	5158732	ZJTPYSDRFRXYMI-STQMWFEESA-N	189.302	3.839	30	30	AHEC	
C=C(C)[C@@H]1CC(C)=C[C@@H](C)[C@H]1C	90373753	LLLZQCRAEFSLPQ-UTUOFQBUSA-N	164.292	3.801	30	30	AHEC	
C=C[C@@](C)(CC=O)CCC=C(C)C	5158776	PMJQBPUSPGTQQL-GFCCVEGCSA-N	180.291	3.514	30	30	AHEC	
CC(C)C[C@H]1CC=C(CC#N)CC1	44709970	YWBFGOAJOZBUED-LBPRGKRZSA-N	177.291	3.673	30	30	AHEC	
Fc1ccc(/N=C/c2ccccc2)cc1	67272	OEJZOCTWYUFFNN-XNTDXEJSSA-N	199.228	3.576	30	30	AHEC	in-vitro
CCCCCCC[C@@H](C)C#N	101632431	YZBWLYWBKFUJNQ-SNVBAGLBSA-N	153.269	3.507	30	30	AHEC	
C=C[C@@H](C)CC/C=C(\C)C[C@H](C)C=O	33955254	ZFSXPBRJVFBKHU-BQFYNABESA-N	194.318	3.760	30	30	AHEC	
C=C(C)c1cccc(C(C)C)c1	2510007	BDXXZCIRCYKRBT-UHFFFAOYSA-N	160.260	3.843	30	30	AHEC	
C=C(CC)c1ccc(Cl)cc1	82762103	JOKOHULXBGRGNF-UHFFFAOYSA-N	166.651	3.763	30	30	AHEC	
C=C(C)/C=C\[C@H](CCC(C)=O)C(C)C	33953679	PQDRXUSSKFWCFA-FWPCIQOSSA-N	194.318	3.760	30	30	AHEC	
C=CCCC(=O)C1=CCCC(C)(C)C1	5762198	OEVIJAZJVZDBQL-UHFFFAOYSA-N	192.302	3.658	30	30	AHEC	
N#CCC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265296170	OFVQKRSFAJZMKT-MPZDIEGVSA-N	189.302	3.507	30	30	AHEC	
C[C@H](C=O)CC[C@H]1CC[C@@H](C)C1(C)C	118882045	GUYGVAVSYCHUCB-TUAOUCFPSA-N	196.334	3.674	30	30	AHEC	
C=C(CC)CCC=C(C)C	96328684	URHLAZIFTACBJA-UHFFFAOYSA-N	138.254	3.699	30	30	AHEC	
CC[C@@H](C)CCC[C@H](C)CCC=O	5922123	XAUQKOJHYTYNRM-NEPJUHHUSA-N	184.323	3.818	30	30	AHEC	
CC1=CC[C@H]([C@@H](C)C[C@@H](C)C=O)CC1	38634643	NFPDNGNDFHNRDX-AGIUHOORSA-N	194.318	3.594	30	30	AHEC	
C=C[C@H](C)CC/C=C(\C)C[C@H](C)C=O	33955255	ZFSXPBRJVFBKHU-OVJSSFAUSA-N	194.318	3.760	30	30	AHEC	
C=C(C(C)C)[C@@H]1C(C)=CCC[C@@H]1C#N	38633613	AWQUQWSGHGKIMK-OLZOCXBDSA-N	189.302	3.695	30	30	AHEC	
CC1=CC[C@H](CC[C@@H](C)C=O)C1(C)C	34064993	QLWDKMHMOKIPHQ-PWSUYJOCSA-N	194.318	3.594	30	30	AHEC	
CCCCCCC[C@H](C)CC#N	111897892	MIKYASNSDCJESJ-NSHDSACASA-N	167.296	3.897	30	30	AHEC	
CCCCCCCC/C=C/CCO	85659606	BDGQTWOHKASHQU-MDZDMXLPSA-N	184.323	3.676	30	30	AHEC	
C=C(C)CCC[C@@H](C)C[C@H](O)CC	2509967	CNGGPKWJEPGPQH-VXGBXAGGSA-N	184.323	3.530	30	30	AHEC	
C=C(C)/C=C/[C@H](CCC(C)=O)C(C)C	5761140	PQDRXUSSKFWCFA-STMXVASLSA-N	194.318	3.760	30	30	AHEC	endogenous,in-man
CCCCCCC1=C(C)CCC1=O	14439153	JAPZZAUIIPKQJW-UHFFFAOYSA-N	180.291	3.636	30	30	AHEC	endogenous,in-man
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CCCC#N	111898367	FUWRDISUIDPNNF-SRVKXCTJSA-N	191.318	3.753	30	30	AHEC	
C=C[C@H](C)CC/C=C(\C)C[C@@H](C)C=O	33955253	ZFSXPBRJVFBKHU-NUBPSFNZSA-N	194.318	3.760	30	30	AHEC	
CC(C)c1ccc(C[C@@H](C)C#N)cc1	5761597	MCYOGOKMJRETFY-LLVKDONJSA-N	187.286	3.512	30	30	AHEC	
CCCCCC[C@H](C)CCC=O	33606980	UASJZAYRKLUVLT-NSHDSACASA-N	170.296	3.572	30	30	AHEC	
C=C(C(C)C)[C@H]1C[C@@H](C#N)CC=C1C	38633595	LKDAKLHGGACMHV-STQMWFEESA-N	189.302	3.695	30	30	AHEC	
CCCCCCC/C=C/CCC=O	111426151	MMCDSVCBSAMNPL-CMDGGOBGSA-N	182.307	3.882	30	30	AHEC	
C=CC[C@@H](OC)c1ccc(Cl)cc1	21990177	DSLOVRNFUYYDGV-LLVKDONJSA-N	196.677	3.604	30	30	AHEC	
C#CC[C@H](O)CCCCCCCCC	125609409	WKKSFTVFBMVRFI-ZDUSSCGKSA-N	196.334	3.511	30	30	AHEC	
C[C@@H]1C2=C(CC[C@@H]1C#N)C[C@H](C)CC2	5763533	BEXBQPUACQKYNA-JFGNBEQYSA-N	189.302	3.673	30	30	AHEC	
C=C1CCCC(C)(C)[C@H]1CC[C@@H](C)O	6036478	XYSOCYCFJHMQON-NEPJUHHUSA-N	196.334	3.530	30	30	AHEC	
C=CCCCCCCCCCCO	2568355	QNXYZQSFDTZEBK-UHFFFAOYSA-N	184.323	3.676	30	30	AHEC	
CCCCCCCC[C@@H]1CCC[C@H]1N	95722585	GYINFLGIGCPCEO-CHWSQXEVSA-N	197.366	3.864	30	30	AHEC	
C(#Cc1ccccc1)C1=CCCCCC1	139906400	CLJHDRVOELZERH-UHFFFAOYSA-N	196.293	3.929	30	30	AHEC	
C=C(C)CCC[C@H](C)C[C@@H](O)CC	32184139	CNGGPKWJEPGPQH-RYUDHWBXSA-N	184.323	3.530	30	30	AHEC	
N#Cc1ccc(C=C2CCCC2)cc1	888084763	OXQIOSWKOOXXKC-UHFFFAOYSA-N	183.254	3.516	30	30	AHEC	
CC1=CC[C@H](CC[C@H](C)C=O)C1(C)C	34064995	QLWDKMHMOKIPHQ-JQWIXIFHSA-N	194.318	3.594	30	30	AHEC	
CCCCCCC[C@@H](C)CC=O	111892060	QLWNBLGQVMVTEI-LLVKDONJSA-N	170.296	3.572	30	30	AHEC	
Cc1ccccc1N=Cc1ccccc1	254872484	PUUAIRXOPHLROM-UHFFFAOYSA-N	195.265	3.746	30	30	AHEC	
C=C(C)O[C@@H]1C=C(C)CC(C)(C)C1	39090071	BWBLHBGBRZYUFT-LLVKDONJSA-N	180.291	3.672	30	30	AHEC	
CC(C)=CCC[C@H]1C=CCC[C@H]1C#N	5158768	ZJTPYSDRFRXYMI-OLZOCXBDSA-N	189.302	3.839	30	30	AHEC	
SC1CCC(c2ccccc2)CC1	20476697	HSUGQRCMAWNUTK-UHFFFAOYSA-N	192.327	3.643	30	30	AHEC	in-vitro
C=C[C@@H](C)[C@@H](C)c1ccccc1	139757418	NAAPDMCWFLYJDA-GHMZBOCLSA-N	160.260	3.612	30	30	AHEC	
CC(C)CCCCCCCC=O	2568161	WFWCBRYYFJNRNT-UHFFFAOYSA-N	170.296	3.572	30	30	AHEC	in-vitro
CC#C/C=C\CCCCCCC	137607277	VBNCJOXFJWRBRD-NTMALXAHSA-N	164.292	3.926	30	30	AHEC	
C=C(C(C)C)[C@@H]1C[C@@H](C#N)CC=C1C	38633601	LKDAKLHGGACMHV-QWHCGFSZSA-N	189.302	3.695	30	30	AHEC	
C=C[C@@H](C)[C@H](C)c1ccccc1	137506007	NAAPDMCWFLYJDA-MNOVXSKESA-N	160.260	3.612	30	30	AHEC	
C[C@@H]1CCC2=C(C1)C[C@H](C#N)C[C@H]2C	263584651	YEVCTGOJOVCQBE-GMTAPVOTSA-N	189.302	3.673	30	30	AHEC	
CC(C)=C(C)CC/C=C(\C)CC#N	33953479	HBSCQFFTLCILMW-IZZDOVSWSA-N	177.291	3.983	30	30	AHEC	
CCCCCCCc1ccncc1	100071146	JOSRHPJBIOMTCK-UHFFFAOYSA-N	177.291	3.595	30	30	AHEC	
CC[C@@H](C)CCC[C@@H](C)CCC=O	5922116	XAUQKOJHYTYNRM-VXGBXAGGSA-N	184.323	3.818	30	30	AHEC	
C=C[C@](C)(Cl)CCC=C(C)C	90734768	PJILXNRGDWHSRA-JTQLQIEISA-N	172.699	3.916	30	30	AHEC	
C/C=C/CC1=C(C)C(=O)CCC1(C)C	5132837	CVDHBGKYPTUEAA-AATRIKPKSA-N	192.302	3.658	30	30	AHEC	
CC[C@H](C)CCC[C@@H](C)CCC=O	5924669	XAUQKOJHYTYNRM-NWDGAFQWSA-N	184.323	3.818	30	30	AHEC	
C=CC[C@H](C)CCC=C(C)C	82124033	WJBLCSOLILMHEZ-NSHDSACASA-N	152.281	3.945	30	30	AHEC	
C=C1CCCC(C)(C)[C@@H]1C(=O)/C=C/C	100154423	IXLLBXDECOMIBP-PZBABLGHSA-N	192.302	3.514	30	30	AHEC	
C=C[C@](C)(S)CCC=C(C)C	5138187	PJZSIZBTDLXGEN-JTQLQIEISA-N	170.321	3.607	30	30	AHEC	
C=C(C)CCC[C@@H](C)C[C@@H](O)CC	32184141	CNGGPKWJEPGPQH-NEPJUHHUSA-N	184.323	3.530	30	30	AHEC	
C[C@@H]1C2=C(CC[C@H]1C#N)C[C@H](C)CC2	5763534	BEXBQPUACQKYNA-SCVCMEIPSA-N	189.302	3.673	30	30	AHEC	
CCCCCCC[C@H](C)C#N	101632435	YZBWLYWBKFUJNQ-JTQLQIEISA-N	153.269	3.507	30	30	AHEC	
CC(C)CCCC1=CCC[C@H](C=O)C1	33607319	VJHUPOBBPQKVKU-ZDUSSCGKSA-N	194.318	3.738	30	30	AHEC	
CCCCCCCC/C(C)=N\OC	136371045	KTZLQVNCYXRQFA-QXMHVHEDSA-N	185.311	3.759	30	30	AHEC	
C[C@@H]1CCC2=C(CC[C@H](C#N)[C@H]2C)C1	256081168	BEXBQPUACQKYNA-CKYFFXLPSA-N	189.302	3.673	30	30	AHEC	
CCCc1ccc(N=[N+]=[N-])cc1	36928118	XXIZLMGNORMOGU-UHFFFAOYSA-N	161.208	3.581	30	30	AHEC	
CC(C)C1CCC(C[C@@H](C)C=O)CC1	33986298	ZVPQMVSVAYSBAQ-PNESKVBLSA-N	196.334	3.674	30	30	AHEC	
CC(C)CCCC1=CCC[C@@H](C=O)C1	33607318	VJHUPOBBPQKVKU-CYBMUJFWSA-N	194.318	3.738	30	30	AHEC	
CCC(=O)/C(C)=C/[C@H]1CC=C(C)CC1	111888423	NSPDRVIQAXARPO-ZKQHCESOSA-N	192.302	3.658	30	30	AHEC	
CCCCCCCCC[C@H]1CO1	2559330	LXVAZSIZYQIZCR-NSHDSACASA-N	170.296	3.526	30	30	AHEC	
C=C/C=C/CC(C)(C)/C(=N\O)C(C)C	38636390	JZVFMABEZCKLSU-ZXAHDXGASA-N	195.306	3.631	30	30	AHEC	
CCCCCCC[C@@H](C)CC#N	111897891	MIKYASNSDCJESJ-LLVKDONJSA-N	167.296	3.897	30	30	AHEC	
CCCCC[C@H](C#N)CCC	90429935	NJABNUVNVZSEGN-SNVBAGLBSA-N	153.269	3.507	30	30	AHEC	
CCCCCCCC[C@H]1CCC[C@H]1N	95722588	GYINFLGIGCPCEO-QWHCGFSZSA-N	197.366	3.864	30	30	AHEC	
C=C1CCCC(C)(C)[C@@H]1CCC(C)=O	5159626	ZLPHULOLXDKCND-GFCCVEGCSA-N	194.318	3.738	30	30	AHEC	
C=C(C)/C=C/[C@@H](CCC(C)=O)C(C)C	5761369	PQDRXUSSKFWCFA-CFNZNRNTSA-N	194.318	3.760	30	30	AHEC	endogenous,in-man
C=C(C)[C@@H]1CC(C)=C[C@H](C)[C@H]1C	90373754	LLLZQCRAEFSLPQ-TUAOUCFPSA-N	164.292	3.801	30	30	AHEC	
CC(C)(C#N)c1ccc2ccccc2c1	34412750	ZFYCYWAPIZQPMB-UHFFFAOYSA-N	195.265	3.641	30	30	AHEC	
CC(C)C[C@](C)(C#N)/N=N/C(C)(C)C	5760091	HSMAVZYQDXUJLK-CLMBFONXSA-N	195.310	3.565	30	30	AHEC	
CC(C)C[C@@H]1CC=C(CC#N)CC1	44709971	YWBFGOAJOZBUED-GFCCVEGCSA-N	177.291	3.673	30	30	AHEC	
C[C@H](C=O)CC[C@@H]1CC[C@H](C)C1(C)C	256081254	GUYGVAVSYCHUCB-SDDRHHMPSA-N	196.334	3.674	30	30	AHEC	
CC1=CC[C@H]([C@H](C)C[C@H](C)C=O)CC1	256081433	NFPDNGNDFHNRDX-XQQFMLRXSA-N	194.318	3.594	30	30	AHEC	
C=C(C)[C@H]1[C@@H](C)CC(C)=C[C@@H]1C	238790177	JARFYGJEQCRGOP-SDDRHHMPSA-N	164.292	3.801	30	30	AHEC	
CCCCCCCC/C=C/CC=O	100501000	HBBONAOKVLYWBI-MDZDMXLPSA-N	182.307	3.882	30	30	AHEC	in-vitro
Cc1ccc(N=[N+]=[N-])cc1Cl	36928113	KTVJJAOJPJELDW-UHFFFAOYSA-N	167.599	3.590	30	30	AHEC	in-vitro
C[C@@H]1CCC2=C(CC[C@@H](C#N)[C@H]2C)C1	256081169	BEXBQPUACQKYNA-FOGDFJRCSA-N	189.302	3.673	30	30	AHEC	
C=C[C@@](C)(S)CCC=C(C)C	5138185	PJZSIZBTDLXGEN-SNVBAGLBSA-N	170.321	3.607	30	30	AHEC	
CC(C)CCCC1=CC[C@@H](C=O)CC1	33607314	QXCGZLBKYFEHDE-CYBMUJFWSA-N	194.318	3.738	30	30	AHEC	
C/C=C/C(=O)C1=C(C)CC(C)(C)CC1	199694958	QOTNRTARCGVYPB-AATRIKPKSA-N	192.302	3.658	30	30	AHEC	
CCC1(C#N)CCCCCCC1	87690032	FDASUTVFGIKANJ-UHFFFAOYSA-N	165.280	3.651	30	30	AHEC	
C=CC(C)(C)c1c[nH]c2ccccc12	5355896	FWMYRLDYKNELFI-UHFFFAOYSA-N	185.270	3.632	30	30	AHEC	
CC#CCCCCCCCC	2564126	XZSXEDPHMIFYOS-UHFFFAOYSA-N	152.281	3.760	30	30	AHEC	
CCCCCC[C@@H](C)CCC=O	33606978	UASJZAYRKLUVLT-LLVKDONJSA-N	170.296	3.572	30	30	AHEC	
CC(C)=CCCC1=CCC[C@@H](C#N)C1	5158689	GEJOPKQYKGEUFA-CYBMUJFWSA-N	189.302	3.983	30	30	AHEC	
CCCCCC/C=C\CCCCO	59724866	OTJWLIMIKGBSSN-FPLPWBNLSA-N	184.323	3.676	30	30	AHEC	
C=C1CCCC(C)(C)[C@H]1/C=C/C(C)=O	1850080	SFEOKXHPFMOVRM-GUOLPTJISA-N	192.302	3.514	30	30	AHEC	endogenous,in-man
CC1=CC[C@@H](CC[C@H](C)C=O)C1(C)C	34064996	QLWDKMHMOKIPHQ-CMPLNLGQSA-N	194.318	3.594	30	30	AHEC	
C=CC[C@@H](C)CCC=C(C)C	82124031	WJBLCSOLILMHEZ-LLVKDONJSA-N	152.281	3.945	30	30	AHEC	
CCCCCCC[C@H](C)CC=O	111892062	QLWNBLGQVMVTEI-NSHDSACASA-N	170.296	3.572	30	30	AHEC	
C=COCCCCCCCC	1845534	XXCVIFJHBFNFBO-UHFFFAOYSA-N	156.269	3.507	30	30	AHEC