smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C1C[C@H]2CCCCC[C@@H](C1)C2	71786562	PMAGBNOGMVFXEU-TXEJJXNPSA-N	164.292	3.923	30	50	AHEA	
CCCCCC/C=C\[C@@H](O)CC(C)C	102311894	UJGUKHXDMCEZPY-ASCRHOAZSA-N	198.350	3.920	30	50	AHEA	
C=C(C)CC[C@@H]1[C@H](C)CCC(=O)[C@@H]1C	45071925	RLQJAZLYPGCWRU-IJLUTSLNSA-N	194.318	3.594	30	50	AHEA	
Cc1ccccc1-c1ccsc1C#N	725245047	DYOXTMXLZFKCQG-UHFFFAOYSA-N	199.278	3.595	30	50	AHEA	
CCCC[C@@](C=O)(C=C=C(C)C)CC	2037120	DQEUSQNLDFHEBF-CYBMUJFWSA-N	194.318	3.893	30	50	AHEA	
CCCCCCCCC(=O)C(C)C	1577329	GFUKRKCQQBTCNT-UHFFFAOYSA-N	184.323	3.962	30	50	AHEA	
Cc1ccccc1-c1ccc(C#N)cc1	1257545	NTJHRYFSZWZHPG-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
Cc1ccc(-c2ccccc2C#N)cc1	1256886	ZGQVZLSNEBEHFN-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
CCCCCCCCCCCCN	1545438	JRBPAEWTRLWTQC-UHFFFAOYSA-N	185.355	3.866	30	50	AHEA	in-vitro
C=C[C@](C)(CCC=C(C)C)OCC	5861001	GSFBRCUXDDCNKV-GFCCVEGCSA-N	182.307	3.714	30	50	AHEA	
C=CCO[C@@H](CC=C)c1ccccc1	21990223	VQJJJPBNIXFEFB-ZDUSSCGKSA-N	188.270	3.506	30	50	AHEA	
CCC[C@@H](C)[C@H](C#N)c1ccccc1	1649084	ZRGXBDHLUXOPLP-YPMHNXCESA-N	187.286	3.730	30	50	AHEA	
CCCCCCCCCC[C@@H]1CO1	2035763	MPGABYXKKCLIRW-GFCCVEGCSA-N	184.323	3.916	30	50	AHEA	in-vitro
SCCCCCCCCCS	3860657	GJRCLMJHPWCJEI-UHFFFAOYSA-N	192.393	3.577	30	50	AHEA	endogenous,in-man
C=C(C)c1cccc(C(=C)C)c1	2568005	IBVPVTPPYGGAEL-UHFFFAOYSA-N	158.244	3.753	30	50	AHEA	in-vitro
C=C(C)CC[C@@H]1[C@@H](C)CCC(=O)[C@H]1C	43762662	RLQJAZLYPGCWRU-SDDRHHMPSA-N	194.318	3.594	30	50	AHEA	
C#C[Si](C(C)C)(C(C)C)C(C)C	169743311	KZGWPHUWNWRTEP-UHFFFAOYSA-N	182.383	3.838	30	50	AHEA	in-vitro
CCCCCCCCSCCC#N	1691447	JBJSMCQYMGAWDZ-UHFFFAOYSA-N	199.363	3.994	30	50	AHEA	
CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C	18189423	UZFLPKAIBPNNCA-ABZNLYFFSA-N	192.302	3.514	30	50	AHEA	biogenic,in-man
C#C[C@@](C)(O)CCCCCCCCC	100021942	INASARODRJUTTN-CYBMUJFWSA-N	196.334	3.511	30	50	AHEA	
CCCCCC[C@@H]1CCCC/C1=N/O	1772575858	WXWGHEZWCMSJQT-LPJIALBHSA-N	197.322	3.977	30	50	AHEA	
C=CCc1ccc(SCC)cc1	4255841	UXGPCKKPJOLADH-UHFFFAOYSA-N	178.300	3.527	30	50	AHEA	
CCCCCCC(C)(C)S	4501347	MPBLPZLNKKGCGP-UHFFFAOYSA-N	160.326	3.665	30	50	AHEA	in-vitro
C/C=C/C(=O)[C@H]1C(C)=CCCC1(C)C	100042655	CRIGTVCBMUKRSL-HOSRBBHYSA-N	192.302	3.514	30	50	AHEA	biogenic,in-vitro
CCCCCC/C=C/[C@H](O)C(C)C	3132877	MXNZZIORHNRWEJ-VMPCVLLUSA-N	184.323	3.530	30	50	AHEA	
CCCCCCCCC/C=C\C(=O)O	32838973	PAWGRNGPMLVJQH-KHPPLWFESA-N	198.306	3.768	30	50	AHEA	in-vitro
CCCCCCCC[C@@H](C)C#N	72399864	XPCSGXMQGQGBKU-LLVKDONJSA-N	167.296	3.897	30	50	AHEA	in-vitro
CCCCCCCCCCC=O	1595727	KMPQYAYAQWNLME-UHFFFAOYSA-N	170.296	3.716	30	50	AHEA	endogenous,in-man
C=C1[C@@H](CSC)C[C@H]2C[C@H]1C2(C)C	216283326	HHABNHKVKXGLDM-OUAUKWLOSA-N	196.359	3.588	30	50	AHEA	
C1CCCCC[C@H]2O[C@H]2CCCC1	1557100	VLJLXEKIAALSJE-TXEJJXNPSA-N	182.307	3.668	30	50	AHEA	biogenic
C=C(c1ccccc1)C1CCCC1	71785191	PNYWXTWTAWBJTR-UHFFFAOYSA-N	172.271	3.890	30	50	AHEA	
CCCCCCCCCC[C@H]1CO1	1866988	MPGABYXKKCLIRW-LBPRGKRZSA-N	184.323	3.916	30	50	AHEA	in-vitro
C=C1CC(C)(C)C=C[C@H]2C[C@@]12C	71785386	NLCZAWNHSZSXKW-JQWIXIFHSA-N	162.276	3.555	30	50	AHEA	
C=CCCCCCCC	1699425	JRZJOMJEPLMPRA-UHFFFAOYSA-N	126.243	3.533	30	50	AHEA	endogenous,in-man
C=C[C@@H](C)CCC=C(C)C	2038291	FUDNBFMOXDUIIE-SNVBAGLBSA-N	138.254	3.555	30	50	AHEA	
CCCCCCCc1ccc(O)cc1	2012798	KNDDEFBFJLKPFE-UHFFFAOYSA-N	192.302	3.905	30	50	AHEA	in-vivo
CCCCCCCCc1ccncc1	2170159	IJVGJECZAOTXGV-UHFFFAOYSA-N	191.318	3.985	30	50	AHEA	
C/C=C/C(=O)[C@@H]1C(C)=CCCC1(C)C	100042652	CRIGTVCBMUKRSL-PZBABLGHSA-N	192.302	3.514	30	50	AHEA	biogenic,in-vitro
CCC[C@H](C)[C@@H](C#N)c1ccccc1	1649083	ZRGXBDHLUXOPLP-WCQYABFASA-N	187.286	3.730	30	50	AHEA	
C=C[C@@H](C)CCCC(C)C	2037487	KSXTZYRIJKDCEA-SNVBAGLBSA-N	140.270	3.635	30	50	AHEA	in-vitro
[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1	34974896	QNHZUKXPSZACNB-UHFFFAOYSA-N	187.124	3.647	30	50	AHEA	in-vitro
CC/C(C)=N/Nc1ccc(C)cc1C	86032944	RJDHCDROHUQEAJ-ACCUITESSA-N	190.290	3.501	30	50	AHEA	
Cc1ccc(/N=C/c2ccco2)c(C)c1	272702	MXUPSWITNAWTCS-NTEUORMPSA-N	199.253	3.647	30	50	AHEA	
C1CCCCC[C@@H]2O[C@H]2CCCC1	1557102	VLJLXEKIAALSJE-RYUDHWBXSA-N	182.307	3.668	30	50	AHEA	biogenic
CC(=O)/C=C/C=C(\C)CCC=C(C)C	2101359	JXJIQCXXJGRKRJ-KOOBJXAQSA-N	192.302	3.824	30	50	AHEA	endogenous,in-man
Fc1ccc(/C=N/c2ccccc2)cc1	18181226	MPRONVWLCPZXOB-XNTDXEJSSA-N	199.228	3.576	30	50	AHEA	
CCCCCCCCCC[C@@H](C)O	1760824	XSWSEQPWKOWORN-GFCCVEGCSA-N	186.339	3.898	30	50	AHEA	in-vitro
C=CCC[C@@H](C)c1ccccc1	1769509	QWWLPMZYNVWOHQ-LLVKDONJSA-N	160.260	3.756	30	50	AHEA	
CCCCCCCC1=NCCCS1	101172069	WLDQUSREIMHKLA-UHFFFAOYSA-N	199.363	3.882	30	50	AHEA	
CCCCCC/C=C/[C@@H](O)C(C)C	3132879	MXNZZIORHNRWEJ-BZYZDCJZSA-N	184.323	3.530	30	50	AHEA	
CC(C)=CCC/C(C)=C/CS	5195498	FACAUSJJVBMWLV-JXMROGBWSA-N	170.321	3.609	30	50	AHEA	
C=C(C)CCCc1ccc(C)cc1	85650664	FWKCKIWOJXTRFG-UHFFFAOYSA-N	174.287	3.894	30	50	AHEA	
C=C(C)CSc1ccccc1C	2167510	WYFUEFDXMJETLM-UHFFFAOYSA-N	178.300	3.663	30	50	AHEA	
C=C[C@@H]1CC[C@H](C=C)[C@@H](C=C)C1	100049334	KTRQRAQRHBLCSQ-WOPDTQHZSA-N	162.276	3.577	30	50	AHEA	in-vitro
N#C[C@@H](c1ccccc1)C1CCCCC1	2162302	IZSWBXTYTALSOZ-AWEZNQCLSA-N	199.297	3.874	30	50	AHEA	
CCCCCCCc1cc[nH]c1	1561729	OVBAZQHUSHSARW-UHFFFAOYSA-N	165.280	3.528	30	50	AHEA	in-vitro
[N-]=[N+]=Nc1ccccc1C(F)(F)F	36928111	KNPDKRVXJOVOQP-UHFFFAOYSA-N	187.124	3.647	30	50	AHEA	in-vitro
C=C1C(C)=C(C)C(C)(C)C(=O)C1(C)C	3121802	PXPDEADJZRXKIF-UHFFFAOYSA-N	192.302	3.514	30	50	AHEA	
Cc1ccc(-c2cccc(C#N)c2)cc1	1259401	IDJXCGMHZMGQRV-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
CCCCCCCCCn1ccnc1	3649855	KCWDRMKPLNYFEA-UHFFFAOYSA-N	194.322	3.634	30	50	AHEA	in-vitro
Cc1ccc(/N=C/c2ccccc2)cc1	100096964	MSFVFFZPHJPOHP-RVDMUPIBSA-N	195.265	3.746	30	50	AHEA	
C1#CCCCCCC#CCCCCC1	71782857	BVTCHBNCNJEJTD-UHFFFAOYSA-N	188.314	3.908	30	50	AHEA	
CC(C)(C)N=C1CCCCCC1	25624169	IVQBMABKKVDCCK-UHFFFAOYSA-N	167.296	3.580	30	50	AHEA	
N#CCCC12CC3CC(CC(C3)C1)C2	2387474	OFVQKRSFAJZMKT-UHFFFAOYSA-N	189.302	3.507	30	50	AHEA	
C=C(C)[C@@H]1CC[C@H](C)O[C@@H]1CC(C)C	229742132	REJQPVBZMKPAAI-RWMBFGLXSA-N	196.334	3.792	30	50	AHEA	biogenic
C=CCCc1ccc2ccccc2c1	71795294	LFXXRVRRYWPAKE-UHFFFAOYSA-N	182.266	3.958	30	50	AHEA	
C1CCCCC[C@H]2O[C@@H]2CCCC1	1557099	VLJLXEKIAALSJE-VXGBXAGGSA-N	182.307	3.668	30	50	AHEA	biogenic
C=C1CC(C)(C)[C@@H]2CCC[C@]12C	71785382	JZCOLHRENCCLNE-CMPLNLGQSA-N	164.292	3.779	30	50	AHEA	
C=CCO[C@H](CC=C)c1ccccc1	21990226	VQJJJPBNIXFEFB-CYBMUJFWSA-N	188.270	3.506	30	50	AHEA	
CCCCCCCCn1cccc1	2556847	AXCMRJJCPRARIT-UHFFFAOYSA-N	179.307	3.849	30	50	AHEA	
Cc1ccc(-c2ccc(C#N)cc2)cc1	1257868	QIBWMVSMTSYUSK-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
CCCCCCCCC[C@H](C)C=O	1677793	NFAVNWJJYQAGNB-LBPRGKRZSA-N	184.323	3.962	30	50	AHEA	endogenous,in-man
C=CC1CCCCCCC1	57990161	UPHVHMSLLBDZEV-UHFFFAOYSA-N	138.254	3.533	30	50	AHEA	
CC(C)CCC#CCCC(C)C	2390345	RCFYJIGZQAOTFV-UHFFFAOYSA-N	166.308	3.862	30	50	AHEA	in-vitro
C=C(C)c1ccc(C(F)(F)F)cc1	54959970	JQIVSZSXUMTYJJ-UHFFFAOYSA-N	186.176	3.739	30	50	AHEA	
CC(C)c1cc(C#N)cc(C(C)C)c1	38950356	BICQUOVRCALPDR-UHFFFAOYSA-N	187.286	3.805	30	50	AHEA	
Cc1ccccc1/N=C/c1ccccc1	18206031	PUUAIRXOPHLROM-RVDMUPIBSA-N	195.265	3.746	30	50	AHEA	
C=C[C@H](C)CSc1ccccc1	45071486	YFENGPHBEZTEJE-JTQLQIEISA-N	178.300	3.601	30	50	AHEA	
C=C1CC(C)(C)C=C[C@H]2C[C@]12C	71785387	NLCZAWNHSZSXKW-CMPLNLGQSA-N	162.276	3.555	30	50	AHEA	
CCCCCCCCCC[C@H](C)O	2023839	XSWSEQPWKOWORN-LBPRGKRZSA-N	186.339	3.898	30	50	AHEA	in-vitro
C=C(C)c1ccc2cc(OC)ccc2c1	2164029	RQCAOSNEXWLSCC-UHFFFAOYSA-N	198.265	3.882	30	50	AHEA	
CCCCCC/C=C/CCCC(=O)O	32786156	IJBFSOLHRKELLR-BQYQJAHWSA-N	198.306	3.768	30	50	AHEA	in-vivo
N#CCCCCCCCCCC#N	1691586	ISIQQQYKUPBYSL-UHFFFAOYSA-N	178.279	3.544	30	50	AHEA	
C=C1CC(C)(C)C=C[C@@H]2C[C@]12C	71785389	NLCZAWNHSZSXKW-ZYHUDNBSSA-N	162.276	3.555	30	50	AHEA	
CCCCC1=C(C)CC(C)(C)CC1=O	4760378	QHQSVMOJQYNXSO-UHFFFAOYSA-N	194.318	3.882	30	50	AHEA	
C/C(=N/c1ccccc1)c1ccccc1	100061738	CBXWICRJSHEQJT-QINSGFPZSA-N	195.265	3.827	30	50	AHEA	
C=C(C)CC[C@H]1[C@H](C)C(=O)CC[C@H]1C	45071927	RLQJAZLYPGCWRU-GRYCIOLGSA-N	194.318	3.594	30	50	AHEA	
C=C[C@H](C)CCCC(C)C	1601393	KSXTZYRIJKDCEA-JTQLQIEISA-N	140.270	3.635	30	50	AHEA	in-vitro
Cc1ccccc1-c1ccccc1C#N	34408501	CKDXMVPILZEZSP-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
C#C[C@](C)(O)CCCCCCCCC	2390318	INASARODRJUTTN-ZDUSSCGKSA-N	196.334	3.511	30	50	AHEA	
C/C=C/C(=O)[C@@H]1CCC(C)(C)C=C1C	101775398	NELDPSDYTZADSA-MVIFTORASA-N	192.302	3.514	30	50	AHEA	
CCCCCCC[C@@H]1CCCC1=O	1718852	PJXHBTZLHITWFX-LLVKDONJSA-N	182.307	3.716	30	50	AHEA	in-vitro
C=C[C@H](c1ccccc1)[Si](C)(C)C	169838396	MQRQMJAUZZDRMI-GFCCVEGCSA-N	190.362	3.834	30	50	AHEA	
CC(C)c1cccc(C(C)C)c1C#N	67802568	UNXQDKWXSNOIIP-UHFFFAOYSA-N	187.286	3.805	30	50	AHEA	
C=CCCC1(CCC=C)CCC(=O)C1	45072102	PAMBZFFUGRUSIB-UHFFFAOYSA-N	192.302	3.658	30	50	AHEA	
C#Cc1ccc(CCCCCC)cc1	2555805	NFPDFDTYANKKIU-UHFFFAOYSA-N	186.298	3.791	30	50	AHEA	in-vitro
C=C[C@H](C)CCC=C(C)C	2038292	FUDNBFMOXDUIIE-JTQLQIEISA-N	138.254	3.555	30	50	AHEA	
SC1c2ccccc2-c2ccccc21	4362826	GNURAXCIBMZJOG-UHFFFAOYSA-N	198.290	3.686	30	50	AHEA	
C=CCc1cccc2ccccc12	2036107	RJFCFNWLPJRCLR-UHFFFAOYSA-N	168.239	3.568	30	50	AHEA	in-vitro
CCC[C@H](C)[C@H](C#N)c1ccccc1	1649085	ZRGXBDHLUXOPLP-AAEUAGOBSA-N	187.286	3.730	30	50	AHEA	
C=C[C@@H]1C[C@H](C=C)CC[C@@H]1C=C	49952226	KTRQRAQRHBLCSQ-GRYCIOLGSA-N	162.276	3.577	30	50	AHEA	in-vitro
CCCCCCCCCCC(=O)O	1586297	ZDPHROOEEOARMN-UHFFFAOYSA-N	186.295	3.602	30	50	AHEA	endogenous,in-man
C=CCc1ccc(Cl)c(Cl)c1	63457973	IDOMJXTWQAEDLQ-UHFFFAOYSA-N	187.069	3.722	30	50	AHEA	
C#CCCCCCCCCC	1562201	YVSFLVNWJIEJRV-UHFFFAOYSA-N	152.281	3.760	30	50	AHEA	in-vitro
CCCCCCCCC[C@@H](C)C=O	1851025	NFAVNWJJYQAGNB-GFCCVEGCSA-N	184.323	3.962	30	50	AHEA	endogenous,in-man
C=CCCCCC(=O)c1ccccc1	1725002	FOBPTHDRBJQLJG-UHFFFAOYSA-N	188.270	3.616	30	50	AHEA	
CCCCCCCCCCOCC#N	3130525	YJQXZJYOMYQXJO-UHFFFAOYSA-N	197.322	3.667	30	50	AHEA	
C=C[C@@H]1CC[C@@H](C=C)C[C@@H]1C=C	100049337	KTRQRAQRHBLCSQ-UTUOFQBUSA-N	162.276	3.577	30	50	AHEA	in-vitro
CCCCCCCCCCCO	1596062	KJIOQYGWTQBHNH-UHFFFAOYSA-N	172.312	3.510	30	50	AHEA	endogenous,in-man
C/C=N/c1ccc(Cl)c(Cl)c1	5480272	FGOPWXQNYLMJLZ-BIIKFXOESA-N	188.057	3.716	30	50	AHEA	
CCCCCCCCCC#N	1693268	HBZDPWBWBJMYRY-UHFFFAOYSA-N	153.269	3.651	30	50	AHEA	in-vitro
CC(C)(C)c1ccc(Cl)c(C#N)c1	67792737	SZOZKILEXPVNTF-UHFFFAOYSA-N	193.677	3.509	30	50	AHEA	
C=CCC(C#N)(CC=C)c1ccccc1	38866508	NFSATFFLDCRRQN-UHFFFAOYSA-N	197.281	3.600	30	50	AHEA	
C=C[C@@H]1CC[C@@H](C=C)C[C@H]1C=C	1718851	KTRQRAQRHBLCSQ-IJLUTSLNSA-N	162.276	3.577	30	50	AHEA	in-vitro
CCCCCCC[C@H](O)CCC	1606029	FNORHVDKJWGANC-LLVKDONJSA-N	172.312	3.508	30	50	AHEA	
CCCCCCCCCC(C)=O	1529305	KYWIYKKSMDLRDC-UHFFFAOYSA-N	170.296	3.716	30	50	AHEA	endogenous,in-man
C=C(C)c1ccc2ccccc2c1	2556864	ANCUXNXTHQXICN-UHFFFAOYSA-N	168.239	3.873	30	50	AHEA	in-vitro
CCCCCCCCSC	2168407	AHCJTMBRROLNHV-UHFFFAOYSA-N	160.326	3.710	30	50	AHEA	in-vitro
C1CCC(=NN=C2CCCCC2)CC1	5081675	GYQYUOSKLVIRAB-UHFFFAOYSA-N	192.306	3.712	30	50	AHEA	
N#C[C@H](c1ccccc1)C1CCCCC1	1555564	IZSWBXTYTALSOZ-CQSZACIVSA-N	199.297	3.874	30	50	AHEA	
CC(C)/C=C/CC1=CC[C@@H](C=O)CC1	4582604	FXVFCNJZWXYUFE-ITDFMYJTSA-N	192.302	3.514	30	50	AHEA	
C=CC[Si](C)(C)C(C)(C)C	195892511	KALUNQGXJIFEDG-UHFFFAOYSA-N	156.345	3.681	30	50	AHEA	in-vitro
Cc1ccc(/C=N/c2ccccc2)cc1	1105050	PCICJNSIYHONRK-RVDMUPIBSA-N	195.265	3.746	30	50	AHEA	
O=C1C=C2CCCCCCC[C@@H](C1)C2	1584175	RXVUBPIPKJMTSR-GFCCVEGCSA-N	192.302	3.636	30	50	AHEA	
Cc1cccc(-c2ccsc2C#N)c1	725244969	CJJQOCNJUUHJRQ-UHFFFAOYSA-N	199.278	3.595	30	50	AHEA	
C=CCC[C@H](C)c1ccccc1	2031990	QWWLPMZYNVWOHQ-NSHDSACASA-N	160.260	3.756	30	50	AHEA	
CCCCCCCc1ccc(N)cc1	2166827	BNEWZYZRLNNWNR-UHFFFAOYSA-N	191.318	3.782	30	50	AHEA	in-vitro
CCCCCCC[C@@H](O)CCC	100004985	FNORHVDKJWGANC-NSHDSACASA-N	172.312	3.508	30	50	AHEA	
C=C1[C@H]2C=CC=C[C@H]1c1ccccc12	101036640	KMFMGAXQPKNXGP-VXGBXAGGSA-N	180.250	3.550	30	50	AHEA	
C[Si](C)(C)C/C=C\CCCC#N	195890728	FUPQWABSPWXMHG-VURMDHGXSA-N	181.355	3.575	30	50	AHEA	
CCCCCCCC[C@H](O)CC	1606028	HCARCYFXWDRVBZ-LLVKDONJSA-N	172.312	3.508	30	50	AHEA	
C=C1C[C@H]1C1(C)CCCCC1	3106324	WJWWGCJHKFUGCC-SNVBAGLBSA-N	150.265	3.533	30	50	AHEA	
C=C[C@@H](c1ccccc1)[Si](C)(C)C	169838394	MQRQMJAUZZDRMI-LBPRGKRZSA-N	190.362	3.834	30	50	AHEA	
SCCC12CC3CC(CC(C3)C1)C2	19089969	CNRUBVVPBPUYBB-UHFFFAOYSA-N	196.359	3.523	30	50	AHEA	in-vitro
C=C(Cl)CSc1ccccc1	1704971	ZPOIVATUXSSJNP-UHFFFAOYSA-N	184.691	3.531	30	50	AHEA	
Cc1ccc(/N=C/c2ccco2)cc1C	571077	JWXSWNDGBLIFDE-NTEUORMPSA-N	199.253	3.647	30	50	AHEA	
C/C=C/C(=O)C1=C(C)CCCC1(C)C	100042658	BGTBFNDXYDYBEY-FNORWQNLSA-N	192.302	3.658	30	50	AHEA	endogenous,in-man
CCCCCCCCc1cc[nH]c1	2556848	WFHVTZRAIPYMMO-UHFFFAOYSA-N	179.307	3.918	30	50	AHEA	in-vitro
C=C(C)CC[C@@H]1[C@@H](C)CCC(=O)[C@@H]1C	43762661	RLQJAZLYPGCWRU-QJPTWQEYSA-N	194.318	3.594	30	50	AHEA	
C=C(C)CCCCCCC	2243020	YLZQHQUVNZVGOK-UHFFFAOYSA-N	140.270	3.923	30	50	AHEA	
CC(C)=CCCC1=CC[C@@H](C=O)CC1	5158708	MQBIZQLCHSZBOI-CYBMUJFWSA-N	192.302	3.658	30	50	AHEA	endogenous,in-man
CCCCc1ccc(Cl)c(C#N)c1	67794431	FJLPYXPHTDXLFI-UHFFFAOYSA-N	193.677	3.554	30	50	AHEA	
CCCCCCCCC	1698517	BKIMMITUMNQMOS-UHFFFAOYSA-N	128.259	3.757	30	50	AHEA	endogenous,in-man
C[C@@H](CC[C@@H](C)C=O)CC(C)(C)C	14806969	HZAYXCABCQOHLC-WDEREUQCSA-N	184.323	3.674	30	50	AHEA	
C[C@H](C=O)CC[C@@H](C)CC(C)(C)C	2561336	HZAYXCABCQOHLC-MNOVXSKESA-N	184.323	3.674	30	50	AHEA	
CCCCCCC[C@H]1CCCC1=O	2040994	PJXHBTZLHITWFX-NSHDSACASA-N	182.307	3.716	30	50	AHEA	in-vitro
CCCCCCCCCCN(C)C	1614517	YWWNNLPSZSEZNZ-UHFFFAOYSA-N	185.355	3.689	30	50	AHEA	in-vitro
C=C(C)CCC1=C(C)C(=O)CC[C@H]1C	34568314	ZYRXKVPVJVHWET-SNVBAGLBSA-N	192.302	3.658	30	50	AHEA	
C=C(C)c1cccc2ccccc12	70632473	LCJNYCWJKAWZKZ-UHFFFAOYSA-N	168.239	3.873	30	50	AHEA	
Cc1ccc(-c2ccsc2C#N)cc1	220383895	HUALTGNBWADRQA-UHFFFAOYSA-N	199.278	3.595	30	50	AHEA	
CC(C)=CCCC1=CC[C@H](C=O)CC1	5158700	MQBIZQLCHSZBOI-ZDUSSCGKSA-N	192.302	3.658	30	50	AHEA	endogenous,in-man
C=CCCCCCCCC	1691021	AFFLGGQVNFXPEV-UHFFFAOYSA-N	140.270	3.923	30	50	AHEA	biogenic,in-vitro
CCCCCCCC(=O)CC(C)C	1690313	IEBAJFDSHJYDCK-UHFFFAOYSA-N	184.323	3.962	30	50	AHEA	
CCCCCCCCC[C@@H](C)O	2039358	XMUJIPOFTAHSOK-LLVKDONJSA-N	172.312	3.508	30	50	AHEA	endogenous,in-man
C/C=C/C(=O)[C@H]1CCC(C)(C)C=C1C	101775400	NELDPSDYTZADSA-QRGHLMKCSA-N	192.302	3.514	30	50	AHEA	
C/C=C\CCCCCCC	81914196	YKNMBTZOEVIJCM-HYXAFXHYSA-N	140.270	3.923	30	50	AHEA	in-vitro
CCCCCC[C@H]1CCCC/C1=N/O	1772575857	WXWGHEZWCMSJQT-IBPBOOLHSA-N	197.322	3.977	30	50	AHEA	
CCCCCC/C=C\[C@H](O)CC(C)C	102311892	UJGUKHXDMCEZPY-XPSMFNQNSA-N	198.350	3.920	30	50	AHEA	
CC(C)/C=C/CC1=CC[C@H](C=O)CC1	4582603	FXVFCNJZWXYUFE-OOPCZODUSA-N	192.302	3.514	30	50	AHEA	
C=C[C@@](C)(CCC=C(C)C)OCC	2508184	GSFBRCUXDDCNKV-LBPRGKRZSA-N	182.307	3.714	30	50	AHEA	
CCCCCCCC[C@H](C)C#N	2534701	XPCSGXMQGQGBKU-NSHDSACASA-N	167.296	3.897	30	50	AHEA	in-vitro
CCCCCC/C=C\CCCC(=O)O	32786154	IJBFSOLHRKELLR-FPLPWBNLSA-N	198.306	3.768	30	50	AHEA	endogenous,in-man
CCCCCCCC[C@@H](C)C=O	95811697	LBICMZLDYMBIGA-LLVKDONJSA-N	170.296	3.572	30	50	AHEA	
C=CCCCCCCC=C	1680048	NLDGJRWPPOSWLC-UHFFFAOYSA-N	138.254	3.699	30	50	AHEA	in-vitro
CC(C)=CCC[C@@]1(C)C=CC(=O)CC1	43199006	KDDAXSSXXWTIMA-ZDUSSCGKSA-N	192.302	3.658	30	50	AHEA	
CCCCCCCC(=O)CCC	1606033	NBSLHMOSERBUOV-UHFFFAOYSA-N	170.296	3.716	30	50	AHEA	
CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C	5842678	UZFLPKAIBPNNCA-GUOLPTJISA-N	192.302	3.514	30	50	AHEA	endogenous,in-man
C[C@H](C=O)CC[C@H](C)CC(C)(C)C	14806978	HZAYXCABCQOHLC-QWRGUYRKSA-N	184.323	3.674	30	50	AHEA	
C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CC(C)C	229742122	REJQPVBZMKPAAI-FRRDWIJNSA-N	196.334	3.792	30	50	AHEA	biogenic
CC(C)(C#N)CCCCC(C)(C)C#N	1654107	MZLDHJUKJGFOQQ-UHFFFAOYSA-N	192.306	3.646	30	50	AHEA	
C[C@@H](C=O)CC[C@@H](C)CC(C)(C)C	14806973	HZAYXCABCQOHLC-GHMZBOCLSA-N	184.323	3.674	30	50	AHEA	
C=C1CC(C)(C)[C@H]2CCC[C@@]12C	71785381	JZCOLHRENCCLNE-PWSUYJOCSA-N	164.292	3.779	30	50	AHEA	
C=COC(=O)CCCCCCCCC	1665025	CMDXMIHZUJPRHG-UHFFFAOYSA-N	198.306	3.814	30	50	AHEA	in-vitro
C=C1CCC[C@]2(C1)C[C@@H](C)C[C@H](C)O2	38973960	UPBZNOZXQBRQRI-AVGNSLFASA-N	194.318	3.690	30	50	AHEA	
CCCCCCCCNCCCC	100027613	DBIJGSRXWPQTLH-UHFFFAOYSA-N	185.355	3.737	30	50	AHEA	
CCCCCCCC(=O)C(C)C	1577326	HJSFZKMTFMWEAQ-UHFFFAOYSA-N	170.296	3.572	30	50	AHEA	
CCC[C@@H](C)[C@@H](C#N)c1ccccc1	1649082	ZRGXBDHLUXOPLP-DGCLKSJQSA-N	187.286	3.730	30	50	AHEA	
C=C1CC(C)(C)[C@@H]2CCC[C@@]12C	71785383	JZCOLHRENCCLNE-JQWIXIFHSA-N	164.292	3.779	30	50	AHEA	
CCCCCCCOC(C)(C)C	136487509	TYSCUIJRFGVUDM-UHFFFAOYSA-N	172.312	3.772	30	50	AHEA	
C=C1CC(C)(C)[C@H]2CCC[C@]12C	71785380	JZCOLHRENCCLNE-ZYHUDNBSSA-N	164.292	3.779	30	50	AHEA	
CCCCCCCCCCCCO	1529403	LQZZUXJYWNFBMV-UHFFFAOYSA-N	186.339	3.900	30	50	AHEA	endogenous,in-man
C[Si](C)(C)C/C=C/CCCC#N	169836301	FUPQWABSPWXMHG-SOFGYWHQSA-N	181.355	3.575	30	50	AHEA	
C=C1[C@H]2C[C@H](C[C@H]1CSC)C2(C)C	247507315	HHABNHKVKXGLDM-GARJFASQSA-N	196.359	3.588	30	50	AHEA	
CCCC[C@](C=O)(C=C=C(C)C)CC	1621010	DQEUSQNLDFHEBF-ZDUSSCGKSA-N	194.318	3.893	30	50	AHEA	
Cc1cc(C)cc(/N=C/c2ccco2)c1	2163870	FEMFRPXZYKXVQY-NTEUORMPSA-N	199.253	3.647	30	50	AHEA	
CCCCCCCCCC=CC(=O)O	1857777512	PAWGRNGPMLVJQH-UHFFFAOYSA-N	198.306	3.768	30	50	AHEA	
C=C1C[C@@H]1C1(C)CCCCC1	3106323	WJWWGCJHKFUGCC-JTQLQIEISA-N	150.265	3.533	30	50	AHEA	
CC(=O)/C=C/C1=C(C)CCCC1(C)C	3881456	PSQYTAPXSHCGMF-BQYQJAHWSA-N	192.302	3.658	30	50	AHEA	endogenous,in-man
C=C(C)c1ccc(C(=C)C)cc1	1736677	ZENYUPUKNXGVDY-UHFFFAOYSA-N	158.244	3.753	30	50	AHEA	in-vitro
CCCCCCCCC[C@H](C)O	2039359	XMUJIPOFTAHSOK-NSHDSACASA-N	172.312	3.508	30	50	AHEA	endogenous,in-man
CCCCCCCCCS	95736258	ZVEZMVFBMOOHAT-UHFFFAOYSA-N	160.326	3.667	30	50	AHEA	
CCCCCCCC[C@H](C)C=O	2016892	LBICMZLDYMBIGA-NSHDSACASA-N	170.296	3.572	30	50	AHEA	
C=C[C@@H](C)CSc1ccccc1	45071484	YFENGPHBEZTEJE-SNVBAGLBSA-N	178.300	3.601	30	50	AHEA	
C=C(C[Si](C)(C)C)[Si](C)(C)C	170155917	UNGXKSVOMSCMCE-UHFFFAOYSA-N	186.447	3.758	30	50	AHEA	
Fc1ccc(C=Nc2ccccc2)cc1	255004075	MPRONVWLCPZXOB-UHFFFAOYSA-N	199.228	3.576	30	50	AHEA	
C=C1CC(C)(C)C=C[C@@H]2C[C@@]12C	71785388	NLCZAWNHSZSXKW-PWSUYJOCSA-N	162.276	3.555	30	50	AHEA	
Cc1ccc(C2(C#N)CCCCC2)cc1	1873123	JFUXEEYLCATFIB-UHFFFAOYSA-N	199.297	3.721	30	50	AHEA	in-vitro
CCCCCCCC[C@@H](O)CC	2570021	HCARCYFXWDRVBZ-NSHDSACASA-N	172.312	3.508	30	50	AHEA	
Cc1ccc(-c2ccccc2)c(C#N)c1	26893485	QMSDNBJQBPHACW-UHFFFAOYSA-N	193.249	3.534	30	50	AHEA	in-vitro
CC(C)c1cccc(N=[N+]=[N-])c1	36928117	MBLMBKYIUKRQRF-UHFFFAOYSA-N	161.208	3.752	30	50	AHEA	
C=CC[Si](CC)(CC)CC	195847132	SVGQCVJXVAMCPM-UHFFFAOYSA-N	156.345	3.681	30	50	AHEA	in-vitro
C=C(C)CCC1=C(C)C(=O)CC[C@@H]1C	34568316	ZYRXKVPVJVHWET-JTQLQIEISA-N	192.302	3.658	30	50	AHEA	
CC(C)=CCC[C@]1(C)C=CC(=O)CC1	43199007	KDDAXSSXXWTIMA-CYBMUJFWSA-N	192.302	3.658	30	50	AHEA	
[N-]=[N+]=Nc1cccc(C(F)(F)F)c1	36928144	GIDLBMJGNCUXLD-UHFFFAOYSA-N	187.124	3.647	30	50	AHEA	in-vitro