smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H](C#N)c1ccc(F)c2ccccc12	238413909	VMHAMRMHXMSGGD-SECBINFHSA-N	199.228	3.606	30	40	AHEB	
CC(=O)/C=C/[C@@H]1[C@H](C)CCCC1(C)C	6030810	YJRODKCOICMRBO-IOJZVYEBSA-N	194.318	3.594	30	40	AHEB	
CC(C)c1ccc([C@H](C)CC=O)cc1	2041140	HQQPOVNESMNPNH-LLVKDONJSA-N	190.286	3.503	30	40	AHEB	
C=C[C@H]1CC[C@H](C=C)[C@H](C=C)C1	49952227	KTRQRAQRHBLCSQ-SDDRHHMPSA-N	162.276	3.577	30	40	AHEB	
CC(C)(C)c1ccc(C#CC2CC2)cc1	95631490	OLKXYWFKANHXFR-UHFFFAOYSA-N	198.309	3.746	30	40	AHEB	
C=C(C)CCc1ccc(Cl)cc1F	95902216	KADCLSKBKLMXEN-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=CC[Si](C)(CC=C)CC=C	195761274	JFCCVNTYPIUJDJ-UHFFFAOYSA-N	166.340	3.623	30	40	AHEB	
C=C(C)CCc1c(F)ccc(C)c1F	95902254	SWYWNDKAJNCIBG-UHFFFAOYSA-N	196.240	3.782	30	40	AHEB	
Cc1cccc(/N=C/c2ccccc2)c1	100145251	RAMVBCXRKUNVQT-RVDMUPIBSA-N	195.265	3.746	30	40	AHEB	
C=C(C)c1ccc2cccc(O)c2c1	202591518	ROMAEXUKGIRLMB-UHFFFAOYSA-N	184.238	3.579	30	40	AHEB	
CCCCCCCCC/C=C\CO	100022432	MLRYPOCSLBIUHY-KHPPLWFESA-N	184.323	3.676	30	40	AHEB	
CC(=O)/C=C\[C@@H]1[C@@H](C)CCCC1(C)C	101077795	YJRODKCOICMRBO-QZQIPWEWSA-N	194.318	3.594	30	40	AHEB	
C=CCSc1ccc(CCC)cc1	95738579	CEBRTIHZPOOBCC-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
CCCCCCCCC(C)(C)O	1577327	WTXBAYPZJKPZHX-UHFFFAOYSA-N	172.312	3.508	30	40	AHEB	
CCCCCCCCCCOC	2029328	JPEWDCTZJFUITH-UHFFFAOYSA-N	172.312	3.774	30	40	AHEB	
C=C(C)[C@H]1CC[C@H](C)O[C@@H]1CC(C)C	12654325	REJQPVBZMKPAAI-YNEHKIRRSA-N	196.334	3.792	30	40	AHEB	
C=C(Cl)CCc1ccc(F)cc1	71795163	IMHZJYBTGUPQIK-UHFFFAOYSA-N	184.641	3.511	30	40	AHEB	
C=C(C)CC1CCCCC1	2507859	NPOMKHQWAVPNRY-UHFFFAOYSA-N	138.254	3.533	30	40	AHEB	
CCCc1ccc([C@@H](C)S)cc1	20476586	YTKVMQZHVBIFQH-SECBINFHSA-N	180.316	3.630	30	40	AHEB	
O=C1C=C2CCCCCCC[C@H](C1)C2	5566856	RXVUBPIPKJMTSR-LBPRGKRZSA-N	192.302	3.636	30	40	AHEB	
Cc1ccc(C#CCC(C)C)cc1C	95633629	XWZGUIWACMFPTE-UHFFFAOYSA-N	186.298	3.701	30	40	AHEB	
C=C(C)c1cccc(C(C)C)c1O	77301403	GJROCIUTKTZPSH-UHFFFAOYSA-N	176.259	3.549	30	40	AHEB	in-vitro
Fc1ccc(/C=N\c2ccccc2)cc1	100083049	MPRONVWLCPZXOB-GDNBJRDFSA-N	199.228	3.576	30	40	AHEB	
CCCCCCC[C@@H]1CCCC1=NO	255004151	QKTMJYBDXVBHRN-LLVKDONJSA-N	197.322	3.977	30	40	AHEB	
C=C(C)[C@H]1CC[C@@H](C)O[C@@H]1CC(C)C	12654329	REJQPVBZMKPAAI-JHJVBQTASA-N	196.334	3.792	30	40	AHEB	
CCCCC#Cc1ccccc1CC	95632117	DVVQHOZXGSVIKX-UHFFFAOYSA-N	186.298	3.791	30	40	AHEB	
C/C=C/CCCCCCC	1680049	YKNMBTZOEVIJCM-HWKANZROSA-N	140.270	3.923	30	40	AHEB	
CC(C)[C@H](C#N)c1ccc(Cl)cc1	5761298	RBGSZIRWNWQDOK-NSHDSACASA-N	193.677	3.603	30	40	AHEB	
C=CCSc1ccc(CC)cc1	95733070	MDPOYHRHUMSULN-UHFFFAOYSA-N	178.300	3.527	30	40	AHEB	
C=CCSc1cccc(Cl)c1C	95733114	OZVRMRKLLGTDFQ-UHFFFAOYSA-N	198.718	3.927	30	40	AHEB	
CCCCC#Cc1ccc(F)c(F)c1	95631850	PKBOKQGFTMBQAR-UHFFFAOYSA-N	194.224	3.507	30	40	AHEB	
C=C(C)CCc1cccc(Cl)c1	2567477	NNUWHKZHDXKRMU-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C/C=C/C(=O)c1cccc(C(C)C)c1	307529233	UMCLWDKEOGGLNQ-GQCTYLIASA-N	188.270	3.569	30	40	AHEB	
CC(=O)/C=C/[C@@H]1[C@@H](C)CCCC1(C)C	14587983	YJRODKCOICMRBO-PXYQHZOESA-N	194.318	3.594	30	40	AHEB	
CC(C)Cc1ccc([C@@H](C)C#N)cc1	968182	PKQKHWNHCKNYSW-NSHDSACASA-N	187.286	3.512	30	40	AHEB	in-vitro
C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CC(C)C	4024427	REJQPVBZMKPAAI-AVGNSLFASA-N	196.334	3.792	30	40	AHEB	biogenic
C=C(C)C[C@@H](C)CC(C)C	95902292	HZYGXQDUQZVUFS-SNVBAGLBSA-N	140.270	3.635	30	40	AHEB	
C=C(C)CCc1cccc(C)c1	2245309	OBGGAXIMGRZTTL-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	
C=CCc1c(C)c(C)c(C)c(C)c1C	71795191	KVGPRQFLWSXCOV-UHFFFAOYSA-N	188.314	3.957	30	40	AHEB	
C/C(CC(C)C)=N/[C@@H](C)CC(C)C	2044920	ZWRIUQCTICLUCX-IBPBOOLHSA-N	183.339	3.928	30	40	AHEB	
C=C(C)CCc1cc(C)cc(C)c1	71795111	USDBRYDJCMHACE-UHFFFAOYSA-N	174.287	3.812	30	40	AHEB	
C=C(C)CCCC(C)(C)C	95884140	IFCGIPCIRFURCI-UHFFFAOYSA-N	140.270	3.779	30	40	AHEB	
C=C(Cl)CCc1ccccc1C	2245296	RLTFPRKDIWUPGI-UHFFFAOYSA-N	180.678	3.680	30	40	AHEB	
C/C=C/[C@@H](C)[C@@H](C#N)c1ccccc1	5412882	PGVPYIBDZNGVLJ-OMCWZWAOSA-N	185.270	3.506	30	40	AHEB	
C=CCCc1cc(Cl)ccc1F	95902347	VGDBFNPDKZOLKE-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
CCCCCC(C)(C)CC#N	68604632	OBHMBBKXIAKQAV-UHFFFAOYSA-N	153.269	3.507	30	40	AHEB	
C=C(C)Cc1cc(C)cc(Cl)c1	95902236	RWLCEQXOZBJUPB-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
C=C(Cl)Cc1cccc(Cl)c1	2567466	HVCGFGCJDDMLBY-UHFFFAOYSA-N	187.069	3.635	30	40	AHEB	
C=CCC[C@@H](C)C=C(C)C	2516981	FYZHLRMYDRUDES-SNVBAGLBSA-N	138.254	3.555	30	40	AHEB	in-vitro
C=C(C)CCc1cc(F)ccc1Cl	95902231	IEQKWMHQGFBVGT-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C/C(=C/C(C)(C)C)C(=O)C(C)(C)C	1646242	QGTFBRNFEGPKTI-HJWRWDBZSA-N	182.307	3.594	30	40	AHEB	
Cc1cc(F)cc(C#CCC(C)C)c1	95632283	CXMKJXPMSXJEPQ-UHFFFAOYSA-N	190.261	3.532	30	40	AHEB	
N#Cc1ccc(C2CCCCC2)cc1	32158113	OFYAEKMIQIIUAT-UHFFFAOYSA-N	185.270	3.606	30	40	AHEB	
C=CCCCCOCc1ccccc1	34599578	MUHHNJIDWPWASL-UHFFFAOYSA-N	190.286	3.560	30	40	AHEB	
Cc1ccc(Cl)cc1N=[N+]=[N-]	36928115	MNFSGQSEJJCNGS-UHFFFAOYSA-N	167.599	3.590	30	40	AHEB	
C=CCCCCSCCCC	16639390	MTYZSRYSCGCWNM-UHFFFAOYSA-N	172.337	3.876	30	40	AHEB	
C=C(C)Cc1ccc(CCC)cc1	71795055	CDUKOJADACOZKM-UHFFFAOYSA-N	174.287	3.758	30	40	AHEB	
C(#CC1=CCCCC1)C1=CCCCC1	98090980	PFMJNJIHHZLIFQ-UHFFFAOYSA-N	186.298	3.991	30	40	AHEB	
C=C(Cl)CCc1cccc(C)c1	2245304	JLBNONHIMLZSJM-UHFFFAOYSA-N	180.678	3.680	30	40	AHEB	
CCCCC(CC)(CC)CC#N	1707990	BFINUHNSPKSQSS-UHFFFAOYSA-N	167.296	3.897	30	40	AHEB	
C=CCCCc1ccc(SC)cc1	704650296	MNXNAIGKIDIPQE-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
CC(C)c1ccc(C#CC2CC2)cc1	95633096	OQZOGSQYECNQIG-UHFFFAOYSA-N	184.282	3.572	30	40	AHEB	
C=C(C)CCc1ccc(SC)cc1	43502534	LZYRQQMHWAQWND-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
CCCC/N=C(C)\C(C)=N/CCCC	17157285	OODRHEYRJSRENL-XSYHWHKQSA-N	196.338	3.508	30	40	AHEB	
C=C(C)[C@H](CC)CCCC	91365480	ZNQRZLWSGCOUEI-SNVBAGLBSA-N	140.270	3.779	30	40	AHEB	
C=C(Cl)CCc1ccc(C)cc1	2245312	HEVGJUZMZMLKKF-UHFFFAOYSA-N	180.678	3.680	30	40	AHEB	
C/C(CC(C)C)=N\[C@@H](C)CC(C)C	17311229	ZWRIUQCTICLUCX-UMAGAQSHSA-N	183.339	3.928	30	40	AHEB	
S[C@H](c1ccc(Cl)cc1)C1CC1	37678117	FRVQMXFEKSFUAD-JTQLQIEISA-N	198.718	3.721	30	40	AHEB	
C=C(C)CCc1ccc(C)cc1C	71795064	LEQPEGJZBCUOSV-UHFFFAOYSA-N	174.287	3.812	30	40	AHEB	
CCCCCCCCCF	2040563	ITPAUTYYXIENLO-UHFFFAOYSA-N	146.249	3.707	30	40	AHEB	in-vitro
O/N=C1\CCCC[C@@H]1C1=CCCCC1	4713515	JLYUBVMJQIJNTF-GXZRWPEMSA-N	193.290	3.507	30	40	AHEB	
CS/C(=C\C=C(C)C)N=C(C)C	19418639	VCBULQSCXFBVPD-YFHOEESVSA-N	183.320	3.638	30	40	AHEB	
C/C=C\CCCCCC	79712216	IICQZTQZQSBHBY-HYXAFXHYSA-N	126.243	3.533	30	40	AHEB	
CC(C)(C)N=C1CCCCCCC1	25624420	ACHCDIIFGYXEKD-UHFFFAOYSA-N	181.323	3.970	30	40	AHEB	
C=C(C)Cc1ccc(C(C)C)cc1	71795083	CXCGFLDIFMWUEB-UHFFFAOYSA-N	174.287	3.929	30	40	AHEB	
C=CCCc1cc(F)cc(Cl)c1	95902344	XNUKOUGXIXOCKQ-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C=C(Cl)Cc1ccc(SC)cc1	43208735	KWCNTANIGFMHJE-UHFFFAOYSA-N	198.718	3.704	30	40	AHEB	
C=CCOc1cc(C)c(C)cc1Cl	1662576	JDVDTALUUZZMEP-UHFFFAOYSA-N	196.677	3.522	30	40	AHEB	
CC(=O)/C(C)=C(/C)[C@H](C)C(C)(C)C	111893160	IXIYWQIFBRZMNR-QROTZFDESA-N	182.307	3.594	30	40	AHEB	
C=CCSc1cc(Cl)ccc1C	95733093	KQKOXTNRCBQKQS-UHFFFAOYSA-N	198.718	3.927	30	40	AHEB	
C=CCSc1ccc(Cl)cc1C	95733129	KQSBDGPSJNOHBY-UHFFFAOYSA-N	198.718	3.927	30	40	AHEB	
CCCCC#Cc1cc(F)ccc1C	95632397	YHQSUOAHJMKYPQ-UHFFFAOYSA-N	190.261	3.676	30	40	AHEB	
CC(C)c1ccc([C@H](C)S)cc1	20476598	GFJHFMGCAQGWFI-VIFPVBQESA-N	180.316	3.801	30	40	AHEB	
CCC#CCC1(CC#CCC)C[C@@H]1C	104216022	CQUIYPZCIOTFCC-ZDUSSCGKSA-N	188.314	3.620	30	40	AHEB	
C=C(Cl)CCCCCCC#N	33414751	PGGXUAAHWXYEFJ-UHFFFAOYSA-N	171.671	3.603	30	40	AHEB	
CCCCCCC[C@@](C)(O)CC	2045864	GWZUELOIAQOFPK-NSHDSACASA-N	172.312	3.508	30	40	AHEB	
C=C(Cl)Cc1ccccc1SC	43208732	HAQTZGJEAXPQBR-UHFFFAOYSA-N	198.718	3.704	30	40	AHEB	
CC(=O)/C=C\[C@H]1C(C)=CCCC1(C)C	100061629	UZFLPKAIBPNNCA-KRZKBDHCSA-N	192.302	3.514	30	40	AHEB	
C=CCCCCCCCCCC(=O)O	2566054	GZZPOFFXKUVNSW-UHFFFAOYSA-N	198.306	3.768	30	40	AHEB	endogenous,in-man
C/C=C/C(=O)c1ccccc1C(C)C	306272375	XFCDCSGSOFXPKA-QPJJXVBHSA-N	188.270	3.569	30	40	AHEB	
Cc1cccc(/N=C/c2ccco2)c1C	2171104	WRLWGHDQPWEHCU-NTEUORMPSA-N	199.253	3.647	30	40	AHEB	
C=C(C)c1cc2ccccc2cc1O	1669143	KQTAHIWAXPBYBC-UHFFFAOYSA-N	184.238	3.579	30	40	AHEB	
CCCCCCC[C@@H](O)CC(C)C	111749596	VNMFTZUIEPELBZ-GFCCVEGCSA-N	186.339	3.754	30	40	AHEB	
CCCCCCCCC1CCNCC1	1673103	MCHXXEIRIXBHKI-UHFFFAOYSA-N	197.366	3.737	30	40	AHEB	
CC(C)Cc1ccc([C@@H](C)S)cc1	20476512	GGBGSGQCOMPBFA-SNVBAGLBSA-N	194.343	3.876	30	40	AHEB	
[N-]=[N+]=Nc1ccc(Cl)c(Cl)c1	13398348	RHISYALYKJKAQH-UHFFFAOYSA-N	188.017	3.935	30	40	AHEB	in-vitro
C=C(Cl)CCc1ccc(C)c(F)c1	1080936484	ULOOSZPNLKRJKT-UHFFFAOYSA-N	198.668	3.819	30	40	AHEB	
C=C(C)Cc1ccc(SC)cc1	43208736	QMNBUIKQQKVLEM-UHFFFAOYSA-N	178.300	3.527	30	40	AHEB	
C=CCCCC1CCCCC1	78062252	CYCUXCSZQIHKAU-UHFFFAOYSA-N	152.281	3.923	30	40	AHEB	
C#Cc1ccc2oc3ccccc3c2c1	85388964	UYUZOCULCARWEP-UHFFFAOYSA-N	192.217	3.567	30	40	AHEB	
CC(C)CC#Cc1cccc(Cl)c1	95631796	DXHZJFNFXOEUTR-UHFFFAOYSA-N	192.689	3.738	30	40	AHEB	
CC(C)c1cc(Cl)ccc1CC#N	21986481	VASIBIJDEHFURK-UHFFFAOYSA-N	193.677	3.529	30	40	AHEB	
CC(=O)/C=C/[C@H]1[C@H](C)CCCC1(C)C	14587982	YJRODKCOICMRBO-XEEGDWHKSA-N	194.318	3.594	30	40	AHEB	
CC(C)c1cccc([C@H](C)CC=O)c1	5447552	OHRBQTOZYGEWCJ-LLVKDONJSA-N	190.286	3.503	30	40	AHEB	in-vitro
C#C/C=C/C1=C(C)CCCC1(C)C	54967430	FYASLQYJBYEUET-RMKNXTFCSA-N	174.287	3.702	30	40	AHEB	in-vitro
C=CCCC/C=C/CNCCCCC	5418646	BKINDWNGUWEKDF-PKNBQFBNSA-N	195.350	3.679	30	40	AHEB	
C=C(C)CCC(CC)CC	95902260	MVQBCULUUVGZKR-UHFFFAOYSA-N	140.270	3.779	30	40	AHEB	
C=C(C)CCCCCC	1713446	FBEDQPGLIKZGIN-UHFFFAOYSA-N	126.243	3.533	30	40	AHEB	
Cc1ccc(N=Cc2ccccc2)cc1	253529442	MSFVFFZPHJPOHP-UHFFFAOYSA-N	195.265	3.746	30	40	AHEB	
N#CCCCCCCCCCCC#N	1689824	AVQYXBDAZWIFTO-UHFFFAOYSA-N	192.306	3.935	30	40	AHEB	in-vitro
C[C@@H](S)c1ccc2ccccc2c1	20476542	YTAMZLMXADCCGQ-SECBINFHSA-N	188.295	3.831	30	40	AHEB	
CCCCCCCCSCC#N	100245964	KKRODIVTOWIBEJ-UHFFFAOYSA-N	185.336	3.604	30	40	AHEB	
C=CC(=O)/C=C\CCCCCCC	104394104	DUOLQRJSVONNHN-KHPPLWFESA-N	180.291	3.658	30	40	AHEB	
CCCCCC#Cc1ccccc1	2168570	MDKGOJZZRHBMQU-UHFFFAOYSA-N	172.271	3.618	30	40	AHEB	
C=CCc1cccc(C(C)(C)C)c1	95902338	NNYGOLFBIIJVPF-UHFFFAOYSA-N	174.287	3.713	30	40	AHEB	
CC(=O)/C=C/C=C(/C)CCC=C(C)C	14556357	JXJIQCXXJGRKRJ-CQJQESKGSA-N	192.302	3.824	30	40	AHEB	
Cc1ccc(F)cc1C#CCC(C)C	95632422	HIGJRUKQKHEVTM-UHFFFAOYSA-N	190.261	3.532	30	40	AHEB	
CCCCCCCc1ccccc1O	2012795	FIWYWGLEPWBBQU-UHFFFAOYSA-N	192.302	3.905	30	40	AHEB	
C=C(Cl)CCc1cc(C)cc(C)c1	71795123	OOGZBMOXZAQTSA-UHFFFAOYSA-N	194.705	3.989	30	40	AHEB	
C=C(C)CCCc1ccccc1F	95902269	UOKWQEMDEMYBKL-UHFFFAOYSA-N	178.250	3.725	30	40	AHEB	
C/C=C/CCCCCC	2012729	IICQZTQZQSBHBY-HWKANZROSA-N	126.243	3.533	30	40	AHEB	
C=CCCc1cc(F)ccc1Cl	95902341	LHIUGQARYCETCN-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C=CCSc1ccc(Cl)cc1	1704958	GUQRBCWKKOWSNU-UHFFFAOYSA-N	184.691	3.618	30	40	AHEB	
C=CCCCc1ccc(Cl)cc1	59030267	PSBNAZJGCLFBIC-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C=CCCc1c(Cl)ccc(C)c1F	95902322	FOUYAXPXANEMDA-UHFFFAOYSA-N	198.668	3.906	30	40	AHEB	
C=C(C)Cc1ccc(F)c(Cl)c1	71790248	IFAWBMSJFZUJJG-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C=C(C)CCCCCCCC#N	15020307	CUTBIZVWRVWJBW-UHFFFAOYSA-N	165.280	3.817	30	40	AHEB	
C=C(C)CC[C@H](C)CCC	59230950	NQRRNCDWJYBMJW-SNVBAGLBSA-N	140.270	3.779	30	40	AHEB	
C=C(C)CCc1cc(C)ccc1C	71795108	HRBBRZPPPOMQGI-UHFFFAOYSA-N	174.287	3.812	30	40	AHEB	
CCCCC#Cc1cc(C)ccc1C	95633558	CGUMEFINDOUMKX-UHFFFAOYSA-N	186.298	3.845	30	40	AHEB	
C=C(C)CCC[Si](C)(C)C	199051624	LZQKTFNLQPFYTH-UHFFFAOYSA-N	156.345	3.681	30	40	AHEB	
C=CCc1cc(Cl)ccc1Cl	71795086	LLNBHZNPNOVICV-UHFFFAOYSA-N	187.069	3.722	30	40	AHEB	
CCCCCCCC[C@H](CC)CO	2570022	LTHQZRHTXDZWGX-LBPRGKRZSA-N	186.339	3.756	30	40	AHEB	
[N-]=[N+]=Nc1ccc2ccccc2c1	31391242	YZZPXUJOEKTGLM-UHFFFAOYSA-N	169.187	3.782	30	40	AHEB	in-vitro
C=CCCc1ccc(SCC)cc1	107604423	MSZUDQVAXSADBS-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
C=C(C)c1cc(Cl)ccc1F	1776011365	PSHDZLGKBBFHKM-UHFFFAOYSA-N	170.614	3.512	30	40	AHEB	
C=C(Cl)CCCC(C)(C)C	96543333	JHVINVVPYBEENS-UHFFFAOYSA-N	160.688	3.955	30	40	AHEB	
CC(C)(C)[C@@H]1CCCC[C@@H]1S	20476687	QDEFMCLGCSVRLN-BDAKNGLRSA-N	172.337	3.521	30	40	AHEB	
[N-]=[N+]=Nc1cccc2ccccc12	31393525	HYISGPFBRUIUNB-UHFFFAOYSA-N	169.187	3.782	30	40	AHEB	in-vitro
CCCCC#Cc1ccc(C)c(C)c1	95633604	QJDZMXRSGGMOKQ-UHFFFAOYSA-N	186.298	3.845	30	40	AHEB	
C=C(C)Cc1cc(CC)cc(CC)c1	95902252	VAFWJSHDPNBHAF-UHFFFAOYSA-N	188.314	3.930	30	40	AHEB	
C=C1[C@@H](CSC)C[C@@H]2C[C@@H]1C2(C)C	101020750	HHABNHKVKXGLDM-MXWKQRLJSA-N	196.359	3.588	30	40	AHEB	
CCCCCCCCC[C@@H](O)CC	100055266	OKDGZLITBCRLLJ-LBPRGKRZSA-N	186.339	3.898	30	40	AHEB	
CCCCC#CCC#Cc1ccccc1	1569626	XJLIHHZYHAHLLS-UHFFFAOYSA-N	196.293	3.622	30	40	AHEB	
C=CCc1ccc(C(C)C)cc1	71795077	QBLYEXXCHLBGNO-UHFFFAOYSA-N	160.260	3.539	30	40	AHEB	
C=C(C)[C@H]1CC[C@@H](C)O[C@H]1CC(C)C	4024423	REJQPVBZMKPAAI-UPJWGTAASA-N	196.334	3.792	30	40	AHEB	
O=C1C=CC2(CCCCCCC2)CC1	5133729	NPVAAOCDILSFAY-UHFFFAOYSA-N	192.302	3.636	30	40	AHEB	
C=C(C)Cc1ccc(F)cc1Cl	71795219	FPHDQHDNKACXAI-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C=C(C)CC1CCCCCC1	95902241	WMWXAPZVWKJYDO-UHFFFAOYSA-N	152.281	3.923	30	40	AHEB	
C=CCNCCCCCCCCCC	14879983	USGYNNGHZHARJS-UHFFFAOYSA-N	197.366	3.903	30	40	AHEB	in-vitro
C=CCCCc1ccccc1C	64624667	OUCFBYVNDQNAHD-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	in-vitro
C=CCOCCCCCCCC	2146760	IELYMBBIHQDONA-UHFFFAOYSA-N	170.296	3.550	30	40	AHEB	in-vitro
C=CCCCn1ccc2ccccc21	1618490	MGVJHDIRKQFYRG-UHFFFAOYSA-N	185.270	3.608	30	40	AHEB	
CC(C)=C/C(C)=N/c1ccccc1	17301438	HDYUYNXWWPTVRA-ACCUITESSA-N	173.259	3.745	30	40	AHEB	
C=CCCCCc1ccccc1	71792242	UWAVXORKDISRCD-UHFFFAOYSA-N	160.260	3.585	30	40	AHEB	
C=C(C)c1ccc(C(C)C)cc1	1609496	XMCNZCCURGYSDQ-UHFFFAOYSA-N	160.260	3.843	30	40	AHEB	in-vitro
C=C(C)CCCc1ccccc1OC	43502495	FXCBGSWEAPRQIK-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
CCCCCCCCC(=O)CC	1605988	YNMZZHPSYMOGCI-UHFFFAOYSA-N	170.296	3.716	30	40	AHEB	
C=C(C)C(=O)c1cccc(C(C)C)c1	307495583	INCCAJBKPCDXCD-UHFFFAOYSA-N	188.270	3.569	30	40	AHEB	
CCCCCCCC[C@H](O)CCC	1605991	ZGSIAHIBHSEKPB-GFCCVEGCSA-N	186.339	3.898	30	40	AHEB	
C=CCCCc1cc(F)cc(Cl)c1	85650673	WNPDFJHMEIMFML-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
CCCCCCCCC/C=C/C(=O)O	1689827	PAWGRNGPMLVJQH-ZHACJKMWSA-N	198.306	3.768	30	40	AHEB	endogenous,in-man
C=CCc1ccc2c3c(cccc13)CC2	95902321	PHKOBNKLYCRMNM-UHFFFAOYSA-N	194.277	3.667	30	40	AHEB	
C=C(C)CCCCc1ccccc1	60256202	GENZPCKJOAWFLP-UHFFFAOYSA-N	174.287	3.976	30	40	AHEB	
C=C(Cl)CCc1cccc(F)c1	71795127	IJSYYLAIUFTVIR-UHFFFAOYSA-N	184.641	3.511	30	40	AHEB	
CCCC#Cc1cc(Cl)ccc1C	95631734	QFTKJITXAYFLRY-UHFFFAOYSA-N	192.689	3.800	30	40	AHEB	
C=CCCc1ccc(F)c(Cl)c1	95902343	FCZGWLNWYRLRLJ-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
CCCCCCCN[C@H]1C=CCCC1	104059800	LMXAGEAVMZRVDG-ZDUSSCGKSA-N	195.350	3.655	30	40	AHEB	
CCCCCCC[C@H]1CCC/C1=N\O	95682079	QKTMJYBDXVBHRN-UMAGAQSHSA-N	197.322	3.977	30	40	AHEB	
C=CCSc1ccc(Cl)c(C)c1	95733136	KRCKRFSAEJHWQH-UHFFFAOYSA-N	198.718	3.927	30	40	AHEB	
CCCCCCCCCCCNC	1646657	JCJFBKCQLFMABE-UHFFFAOYSA-N	185.355	3.737	30	40	AHEB	
C=CCc1ccc2cc(OC)ccc2c1	43505139	DVQOTDYKJNEHNJ-UHFFFAOYSA-N	198.265	3.577	30	40	AHEB	
CCCC/N=C(C)/C(C)=N/CCCC	104251513	OODRHEYRJSRENL-PHEQNACWSA-N	196.338	3.508	30	40	AHEB	
C=C(Cl)Cc1c(C)cccc1C	71795097	WNWXWCXUPHJPHH-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
C=CC(=O)/C=C/CCCCCCC	1698354	DUOLQRJSVONNHN-ZHACJKMWSA-N	180.291	3.658	30	40	AHEB	
C=C(Cl)Cc1ccc(Cl)cc1	2567467	GHWBFROBBQCJBM-UHFFFAOYSA-N	187.069	3.635	30	40	AHEB	
CCCCCC#Cc1ccc(F)cc1	95726915	WZQXZSYRHXLUHQ-UHFFFAOYSA-N	190.261	3.758	30	40	AHEB	
CCCC/N=C/c1ccc(Cl)cc1	17862355	JVERISAPUYDMBP-UKTHLTGXSA-N	195.693	3.559	30	40	AHEB	
CC(C)c1ccc([C@@H](C)S)cc1	20476597	GFJHFMGCAQGWFI-SECBINFHSA-N	180.316	3.801	30	40	AHEB	
Cc1ccc(C#CCC(C)C)cc1F	95633725	GXMNEXUGUUIKTA-UHFFFAOYSA-N	190.261	3.532	30	40	AHEB	
C=C(CCCC)CCCC	98175101	SEFXBCYTMUNYFC-UHFFFAOYSA-N	140.270	3.923	30	40	AHEB	
CC(C)CCCCCCCCC=O	34568023	TUMDWYVQVPWJDR-UHFFFAOYSA-N	184.323	3.962	30	40	AHEB	in-vitro
C=C(C)CCc1cc(F)cc(Cl)c1	95902234	GMBXARABMVIHAU-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=C(C)CCc1ccc(F)cc1C	688451341	NZOCFCVEXOCMPK-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
CC(C)(C)c1cc(C#N)ccc1Cl	709930747	IJMHAAVKOOXLFQ-UHFFFAOYSA-N	193.677	3.509	30	40	AHEB	
C=C(Cl)Cc1ccccc1CC	85650726	NPWODWGAPOCPOS-UHFFFAOYSA-N	180.678	3.544	30	40	AHEB	
CCCCCCCCC[C@@H](C)CO	2015843	FGZXHVORLPLICA-GFCCVEGCSA-N	186.339	3.756	30	40	AHEB	
C=C(C)C[N+](CCC)(CCC)CCC	96031798	DINHAJYHCMRUDK-UHFFFAOYSA-N	198.374	3.609	30	40	AHEB	in-vitro
CCCCC#Cc1ccc(C)c(F)c1	95633698	LSLNHKFRZXPIGS-UHFFFAOYSA-N	190.261	3.676	30	40	AHEB	
N#CCC1(c2ccccc2)CCCCC1	1567707	QTZSJWWGPBHVRZ-UHFFFAOYSA-N	199.297	3.802	30	40	AHEB	
C=C(Cl)Cc1ccccc1Cl	2567465	DZRCJACLQNFFNG-UHFFFAOYSA-N	187.069	3.635	30	40	AHEB	
CCCCCCC[C@@H]1CCC/C1=N\O	95682078	QKTMJYBDXVBHRN-GXZRWPEMSA-N	197.322	3.977	30	40	AHEB	
CCCCCC[C@@H]1CC(=O)C=C(C)C1	44563993	ZIUUAIVSQOVUNK-LBPRGKRZSA-N	194.318	3.882	30	40	AHEB	
C/C=C\C(=O)[C@@H]1C(C)=CCCC1(C)C	5829553	CRIGTVCBMUKRSL-HWPRWLFBSA-N	192.302	3.514	30	40	AHEB	endogenous,in-man
C=C/C=C\CCCCCC	80211530	YHHHHJCAVQSFMJ-ALCCZGGFSA-N	138.254	3.699	30	40	AHEB	
Cc1ccccc1/C=N/c1ccccc1	5420412	UPWKYMGPPVKLTD-RVDMUPIBSA-N	195.265	3.746	30	40	AHEB	
C=C(C)Cc1cc(C)c(C)cc1C	71795198	JJKQYPLVLHCXNJ-UHFFFAOYSA-N	174.287	3.730	30	40	AHEB	
CCCCCCC[C@](C)(O)CC	1685631	GWZUELOIAQOFPK-LLVKDONJSA-N	172.312	3.508	30	40	AHEB	
C=CCCCc1ccccc1Cl	95902326	NGDDPRIGPIUMQJ-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C[C@H](S)c1ccc(C(C)(C)C)cc1	20476505	JJUYEJSHFXFQEG-VIFPVBQESA-N	194.343	3.975	30	40	AHEB	
Cc1ccc(-c2ccccc2C#N)s1	96190350	KRFXZZKDPUJAIT-UHFFFAOYSA-N	199.278	3.595	30	40	AHEB	
c1ccc(N=C2CCCCC2)cc1	3958271	RPFGCUFAJAQNLJ-UHFFFAOYSA-N	173.259	3.723	30	40	AHEB	
C=C1[C@H](CSC)C[C@H]2C[C@@H]1C2(C)C	4800743	HHABNHKVKXGLDM-DCAQKATOSA-N	196.359	3.588	30	40	AHEB	
CC(=O)/C=C\C1=C(C)CCCC1(C)C	13548492	PSQYTAPXSHCGMF-FPLPWBNLSA-N	192.302	3.658	30	40	AHEB	
C=C(C1CCCC1)C(C)(C)C	79669961	MLWDMLXNLXYFBE-UHFFFAOYSA-N	152.281	3.779	30	40	AHEB	
C=C(C)Cc1c(C)cc(C)cc1C	71795185	GVRMGEHQFRHBAG-UHFFFAOYSA-N	174.287	3.730	30	40	AHEB	
CCCCCCCCCCCC(=N)N	1736105	DZTBFWYRMXYEJX-UHFFFAOYSA-N	198.354	3.843	30	40	AHEB	
CCC#CCCCCCCC	2579234	DPWGJNPCPLQVKQ-UHFFFAOYSA-N	152.281	3.760	30	40	AHEB	
CCCC[P+](C)(C)CCCC	113342948	BBWVMXYKVQQWCK-UHFFFAOYSA-N	175.276	3.864	30	40	AHEB	
C/C=C\C(=O)C1=C(C)CCCC1(C)C	5829535	BGTBFNDXYDYBEY-ALCCZGGFSA-N	192.302	3.658	30	40	AHEB	
CC(C)(C)c1ccc(C2(C#N)CC2)cc1	37287301	UFSMLMMZMPISPQ-UHFFFAOYSA-N	199.297	3.539	30	40	AHEB	
C=CCc1ccc(SCCC)cc1	95731210	MGSHJCVBPYJIDE-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
C=C(C)CCc1cccc(F)c1C	953047011	DHUYIZFTHYUNFT-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
CCCCCCc1ccc(C#N)cc1	2569858	QLSILVVVEOHLOG-UHFFFAOYSA-N	187.286	3.681	30	40	AHEB	
C=CCSc1ccc(SC)cc1	95733110	RCKQSBAJSQCWLI-UHFFFAOYSA-N	196.340	3.687	30	40	AHEB	
CCCCCCCC[C@@](C)(O)CC	2045863	AVVIXYGTFQBADW-LBPRGKRZSA-N	186.339	3.898	30	40	AHEB	
C=CCCc1ccc(Cl)c(F)c1	95902346	ZPYYDLNQGIVFQZ-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
Cc1cc(C#CCC(C)C)ccc1F	95632376	GBDQXZXAFXLBIQ-UHFFFAOYSA-N	190.261	3.532	30	40	AHEB	
C=C(Cl)Cc1cc(C)c(C)cc1C	71795203	ARAABOJOISXKLH-UHFFFAOYSA-N	194.705	3.907	30	40	AHEB	
CC(C)(C)[C@H]1CCCC[C@H]1S	20476691	QDEFMCLGCSVRLN-DTWKUNHWSA-N	172.337	3.521	30	40	AHEB	
C=C(C)Cc1ccc(SCC)cc1	43208775	WJVTUDCJNNHKPO-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
C=C1[C@H](CSC)C[C@@H]2C[C@@H]1C2(C)C	101020748	HHABNHKVKXGLDM-AXFHLTTASA-N	196.359	3.588	30	40	AHEB	
C=C[C@H](C)/C=C\CCCCC	95611678	JBODUODUCFBOBX-JUDLJHIGSA-N	152.281	3.945	30	40	AHEB	
CCCCCCc1csc(C#N)c1	95830628	LFLOKABSZNAYLC-UHFFFAOYSA-N	193.315	3.743	30	40	AHEB	in-vitro
C=C(Cl)Cc1ccc(C)c(C)c1	71795102	LKPBXTOQBPTHKR-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
C=C(C)Cc1ccc(Cl)cc1F	71795216	RQSZOEVOXULPQQ-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C/C(CC(C)C)=N/[C@H](C)CC(C)C	104370269	ZWRIUQCTICLUCX-LPJIALBHSA-N	183.339	3.928	30	40	AHEB	
CC[C@@H](S)c1ccc(Cl)cc1	26516292	XXQZGBSEXJNYDB-SECBINFHSA-N	186.707	3.721	30	40	AHEB	
C=CCc1ccccc1OCCCC	95730406	VIWFIIRXLSASOA-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
CCCc1ccc([C@H](C)S)cc1	20476587	YTKVMQZHVBIFQH-VIFPVBQESA-N	180.316	3.630	30	40	AHEB	
CC(C)(C)[C@H]1CCCC[C@@H]1S	20476689	QDEFMCLGCSVRLN-IUCAKERBSA-N	172.337	3.521	30	40	AHEB	
CCCCC#Cc1ccc(C)cc1C	95633513	XPPWRUFTUMQTQW-UHFFFAOYSA-N	186.298	3.845	30	40	AHEB	
C=C(Cl)CCc1ccc(C)cc1C	71795056	NLUZFBQJYCQAJQ-UHFFFAOYSA-N	194.705	3.989	30	40	AHEB	
C=CCCc1ccc(F)cc1Cl	95902348	LWTFDLNTRQKFTF-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C=CCc1ccc(OC(C)(C)C)cc1	34027492	DHQYVFABEUAVJU-UHFFFAOYSA-N	190.286	3.592	30	40	AHEB	
C=C(C)Cc1c(C)cccc1Cl	71795213	OVOYVJGOQKXQCJ-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
CCCCCCC[C@H]1CCCC[C@H]1O	95686543	KTSGYYQWXHRWGV-QWHCGFSZSA-N	198.350	3.898	30	40	AHEB	
C=C(C)Cc1cccc(Cl)c1C	95902235	XFRMJWPYZZWLKZ-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
CCCCC#Cc1ccc(F)c(C)c1	95632351	UVYCPOSOTWACCK-UHFFFAOYSA-N	190.261	3.676	30	40	AHEB	
C=C(C)[C@H]1CC[C@H](C)O[C@H]1CC(C)C	4024424	REJQPVBZMKPAAI-XQQFMLRXSA-N	196.334	3.792	30	40	AHEB	
CCCCCC[C@@H]1CCC/C1=N\O	5712087	YALLFRVQSAQFHW-PJSNMCHCSA-N	183.295	3.587	30	40	AHEB	
CCCCC#Cc1cc(F)cc(F)c1	95631893	IAVRIWSGHZHYSC-UHFFFAOYSA-N	194.224	3.507	30	40	AHEB	
C=CCSc1cccc(Cl)c1	1704964	SZJVIYYSQZRURZ-UHFFFAOYSA-N	184.691	3.618	30	40	AHEB	
C=CCC[C@H](C)C=C(C)C	1720091	FYZHLRMYDRUDES-JTQLQIEISA-N	138.254	3.555	30	40	AHEB	
CCCCC#Cc1cc(C)cc(C)c1	95633044	APNZLAOALKANNI-UHFFFAOYSA-N	186.298	3.845	30	40	AHEB	
CCCCc1ccc(CCS)cc1	57937457	OTPXVZSNNDVUMD-UHFFFAOYSA-N	194.343	3.502	30	40	AHEB	
C/C(CC(C)C)=N\[C@H](C)CC(C)C	17311227	ZWRIUQCTICLUCX-GXZRWPEMSA-N	183.339	3.928	30	40	AHEB	
C=C(C)C12CC3CC(CC(C3)C1)C2	70225623	IATJIZFUHGLZBF-UHFFFAOYSA-N	176.303	3.779	30	40	AHEB	
C=C(C)CCCc1ccc(F)cc1	85650690	HSVNFFIGTORYFE-UHFFFAOYSA-N	178.250	3.725	30	40	AHEB	
CCCC#Cc1cccc(Cl)c1C	95631582	BGGHGYMEDONTKY-UHFFFAOYSA-N	192.689	3.800	30	40	AHEB	
C/C(CC(C)(C)C1CCCCC1)=N\O	15979983	BIMSDICOWVHGGB-JLHYYAGUSA-N	197.322	3.833	30	40	AHEB	
C=C(C)Cc1ccccc1C(C)C	71795074	DZLOCGZLFORIOL-UHFFFAOYSA-N	174.287	3.929	30	40	AHEB	
CCCCC#CCCCCC	2579229	VRQLDBSWBBKOCR-UHFFFAOYSA-N	152.281	3.760	30	40	AHEB	
Cc1ccc(/N=C\c2ccccc2)cc1	18084575	MSFVFFZPHJPOHP-PTNGSMBKSA-N	195.265	3.746	30	40	AHEB	
Cc1ccc2nc(C)cc(N=[N+]=[N-])c2c1	16942233	JYTHVHVWHWVVNF-UHFFFAOYSA-N	198.229	3.793	30	40	AHEB	
CC(C)C[C@H](S)c1ccccc1	20476665	SLDFZSMHCMKMOY-NSHDSACASA-N	180.316	3.704	30	40	AHEB	
C=C(C)CC[C@@H](C)CCC	59230953	NQRRNCDWJYBMJW-JTQLQIEISA-N	140.270	3.779	30	40	AHEB	
CCCC/N=C\c1ccc(Cl)cc1	104153285	JVERISAPUYDMBP-LCYFTJDESA-N	195.693	3.559	30	40	AHEB	
C=C1[C@@H]2C=CC=C[C@@H]1c1ccccc12	101036637	KMFMGAXQPKNXGP-RYUDHWBXSA-N	180.250	3.550	30	40	AHEB	
Cc1cccc(C#CCC(C)C)c1C	95632051	FNVJELZTUIZTHT-UHFFFAOYSA-N	186.298	3.701	30	40	AHEB	
CC[C@H](S)c1ccc(Cl)cc1	26516294	XXQZGBSEXJNYDB-VIFPVBQESA-N	186.707	3.721	30	40	AHEB	
O/N=C1\CCCC[C@H]1C1=CCCCC1	4713514	JLYUBVMJQIJNTF-UMAGAQSHSA-N	193.290	3.507	30	40	AHEB	
CCCCCC[C@H]1CC(=O)C=C(C)C1	44563992	ZIUUAIVSQOVUNK-GFCCVEGCSA-N	194.318	3.882	30	40	AHEB	
C=C(Cl)Cc1cc(C)cc(C)c1	71795121	AKIIANGJWLMYKT-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
C=C(C)Cc1cc(Cl)ccc1C	95902237	XPAUMRKOAFBKNU-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
CC(C)(C)[P+](C)(C)C(C)(C)C	223791682	HYZTVBHHERXKDB-UHFFFAOYSA-N	175.276	3.861	30	40	AHEB	
CCCCCCCCN1CCCCC1	43328198	OQJRUUUFRQCENE-UHFFFAOYSA-N	197.366	3.833	30	40	AHEB	
CCCCCCC[C@H](O)C1CCCC1	2077767	CORUNLCJGNBWGC-ZDUSSCGKSA-N	198.350	3.898	30	40	AHEB	
C=C(Cl)CCCCCCCC#N	33414752	GDBQXEOLOCZOQW-UHFFFAOYSA-N	185.698	3.993	30	40	AHEB	
CCCCCCCCCCC#CCO	2579244	JOJRPLDFBJRAJH-UHFFFAOYSA-N	196.334	3.513	30	40	AHEB	
CCCCCC[C@H]1CCC/C1=N\O	5712121	YALLFRVQSAQFHW-IUZMTQGWSA-N	183.295	3.587	30	40	AHEB	
C=CCCc1ccc(Cl)c(C)c1	107618846	GLFBSZDXRWZYIE-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
CC(C)=CCC/C(C)=C\CS	38613534	FACAUSJJVBMWLV-YFHOEESVSA-N	170.321	3.609	30	40	AHEB	endogenous,in-man
CC(=O)/C(C)=C(/C)[C@@H](C)C(C)(C)C	111893162	IXIYWQIFBRZMNR-HSTULFTRSA-N	182.307	3.594	30	40	AHEB	
CC(=O)/C=C/C(C)(C)CC=C(C)C	2106149	DGGSFVWCYRBAHV-VQHVLOKHSA-N	180.291	3.514	30	40	AHEB	biogenic
CCCCC#Cc1cccc(Cl)c1	95631776	LBCDAMNFZVPTCU-UHFFFAOYSA-N	192.689	3.882	30	40	AHEB	
C=C(C)Cc1cc(C)c(F)c(C)c1	95902256	NUCBGQYONXSRIY-UHFFFAOYSA-N	178.250	3.561	30	40	AHEB	
C=CCCCc1ccc(C)cc1	85650661	QILGGMVPBQWAQA-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	
CCCCCCCCC/C=C/CO	2560461	MLRYPOCSLBIUHY-ZHACJKMWSA-N	184.323	3.676	30	40	AHEB	
C=C(C)C(=O)c1ccc2ccccc2c1	86022705	PQLMCKQDUXFYIY-UHFFFAOYSA-N	196.249	3.599	30	40	AHEB	
C=C(C)Cc1cccc(SC)c1	43502538	NECUZEVYOVHAAU-UHFFFAOYSA-N	178.300	3.527	30	40	AHEB	
C=C(C)Cc1ccccc1SC	43208734	LZJADMUYIOCLCX-UHFFFAOYSA-N	178.300	3.527	30	40	AHEB	
C=CCCCCCCCCC(C)=O	1664672	OPLPMLGBZCNBGS-UHFFFAOYSA-N	182.307	3.882	30	40	AHEB	
CCCCC#Cc1cc(C)cc(F)c1	95632257	CSCVWDWWKKNUGF-UHFFFAOYSA-N	190.261	3.676	30	40	AHEB	
[N-]=[N+]=Nc1cccc2c1CCCC2	36928114	ZJNZMDGNVNJFIZ-UHFFFAOYSA-N	173.219	3.507	30	40	AHEB	in-vitro
C=CCc1ccc(F)c2ccccc12	95902365	LSSYOVQHZVLIGL-UHFFFAOYSA-N	186.229	3.707	30	40	AHEB	
CC(C)=C/C(C)=N\c1ccccc1	104359711	HDYUYNXWWPTVRA-QBFSEMIESA-N	173.259	3.745	30	40	AHEB	
CCCCCCC[C@H](O)CCCC	2023834	AVERNHDYEFYHIV-GFCCVEGCSA-N	186.339	3.898	30	40	AHEB	
C/C=C\C(=O)[C@H]1C(C)=CCCC1(C)C	5829557	CRIGTVCBMUKRSL-SMYYYNMVSA-N	192.302	3.514	30	40	AHEB	endogenous,in-man
C=C(C)[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C	95611671	KOSYOLDYJMEEAT-VWYCJHECSA-N	164.292	3.635	30	40	AHEB	
C=C(C)CCc1ccc(F)cc1Cl	95902219	CMAYWZMSIOPBAL-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=CCc1c(C)c(C)cc(C)c1C	71795180	IGWKRCSGQFXUDY-UHFFFAOYSA-N	174.287	3.649	30	40	AHEB	
C=C(Cl)Cc1ccc(Cl)s1	43209537	JUMZQKGOYLNUAB-UHFFFAOYSA-N	193.098	3.697	30	40	AHEB	
C=C(C)CC(C)(CC)CC	95902294	CQICCCZTBSPPCZ-UHFFFAOYSA-N	140.270	3.779	30	40	AHEB	
C/C=C\[C@@H](C)[C@@H](C#N)c1ccccc1	5119379	PGVPYIBDZNGVLJ-JKEYLAGBSA-N	185.270	3.506	30	40	AHEB	
C=C(C)Cc1ccc2ccccc2c1	71795296	LUUGUGVITYNZIO-UHFFFAOYSA-N	182.266	3.958	30	40	AHEB	
CC(C)C[C@@H](S)c1ccccc1	20476664	SLDFZSMHCMKMOY-LLVKDONJSA-N	180.316	3.704	30	40	AHEB	
C=C(C)CCCc1ccccc1C	85650656	BOVKUJPMKQFXKN-UHFFFAOYSA-N	174.287	3.894	30	40	AHEB	
CC(C)[C@@H](C#N)c1ccc(Cl)cc1	2584512	RBGSZIRWNWQDOK-LLVKDONJSA-N	193.677	3.603	30	40	AHEB	
CC(C)CC#Cc1ccc(Cl)cc1	95631831	CNHJPRDFAWTNKL-UHFFFAOYSA-N	192.689	3.738	30	40	AHEB	
CCCC#Cc1cc(C)c(C)cc1C	95633876	WBPGFDAMBUWHFP-UHFFFAOYSA-N	186.298	3.763	30	40	AHEB	
CCCCCCC[C@H]1CCCC1=NO	255004152	QKTMJYBDXVBHRN-NSHDSACASA-N	197.322	3.977	30	40	AHEB	
C=C(C)CCCc1cccc(C)c1	85650660	HFLBXBFNYRAEGC-UHFFFAOYSA-N	174.287	3.894	30	40	AHEB	
[N-]=[N+]=Nc1cccc(Cl)c1Cl	36928138	BHBXJLPKEBZTAU-UHFFFAOYSA-N	188.017	3.935	30	40	AHEB	
C=C(C)CCc1ccc(Cl)cc1	2567478	QJVNDXUSHNMCPF-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C=C(C)CCc1ccccc1OCC	43208747	GZKJUKSCXOBHLX-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
CCc1ccc(C#CCC(C)C)cc1	95632190	WSWTXEZLUADXAH-UHFFFAOYSA-N	186.298	3.647	30	40	AHEB	
CCCCC#Cc1ccc(F)cc1C	95632304	ALCXZSKISYLCRZ-UHFFFAOYSA-N	190.261	3.676	30	40	AHEB	
CCCCCCCCC[C@H](C)CO	2015844	FGZXHVORLPLICA-LBPRGKRZSA-N	186.339	3.756	30	40	AHEB	
C=C(Cl)CCc1cccc(F)c1C	953047033	JQOCYQOINQWYJS-UHFFFAOYSA-N	198.668	3.819	30	40	AHEB	
CC/C=C/CCCCCC	100173958	GVRWIAHBVAYKIZ-FNORWQNLSA-N	140.270	3.923	30	40	AHEB	
C=C(Cl)CCCc1ccc(F)cc1	85650688	ZRNDQNUQJDTZKO-UHFFFAOYSA-N	198.668	3.901	30	40	AHEB	
CCCCCCCCC[C@H](O)CC	1606045	OKDGZLITBCRLLJ-GFCCVEGCSA-N	186.339	3.898	30	40	AHEB	
C=CCc1cc(Cl)cc(Cl)c1	63457974	XOAMPKPTDZHCGQ-UHFFFAOYSA-N	187.069	3.722	30	40	AHEB	
CC(=O)/C(C)=C(\C)[C@H](C)C(C)(C)C	2559086	IXIYWQIFBRZMNR-DDXVTDLHSA-N	182.307	3.594	30	40	AHEB	
C=CCc1cccc(OCCCC)c1	95730408	SFOVRQDEFYNDPM-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
C[C@H](S)c1cccc2ccccc12	20476624	FVHFSUPRXVJYQM-VIFPVBQESA-N	188.295	3.831	30	40	AHEB	
C=C(C)c1cc(F)ccc1Cl	1776011364	OSTPXYGSKCWMBD-UHFFFAOYSA-N	170.614	3.512	30	40	AHEB	
CCCC#Cc1ccc(Cl)c(F)c1	95633375	JRZQIEBTSJSJGS-UHFFFAOYSA-N	196.652	3.631	30	40	AHEB	
C=C(Cl)CCc1cc(F)ccc1C	710640686	BZLWRNXDJPHXTD-UHFFFAOYSA-N	198.668	3.819	30	40	AHEB	
C=C(C)Cc1cccc2ccccc12	71795291	PCQQEIJTESQZOA-UHFFFAOYSA-N	182.266	3.958	30	40	AHEB	
C=CCCc1c(F)cccc1Cl	71795205	ONHNVMHTAFKELN-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
C/C=C/[C@H](C)[C@@H](C#N)c1ccccc1	5412888	PGVPYIBDZNGVLJ-LXDSGBGESA-N	185.270	3.506	30	40	AHEB	
C#CCCCCCCCCCCCO	34108539	XDKDILSPAPQFEA-UHFFFAOYSA-N	196.334	3.513	30	40	AHEB	
CCCCCCCNC1CCCCC1	2509148	HVOQWBBSZCCVFS-UHFFFAOYSA-N	197.366	3.879	30	40	AHEB	
Cc1ccccc1/N=C\c1ccccc1	104115957	PUUAIRXOPHLROM-PTNGSMBKSA-N	195.265	3.746	30	40	AHEB	
C=C(C)CCc1nccc2ccccc12	1683654	ZIWGJEKDNXUBKV-UHFFFAOYSA-N	197.281	3.744	30	40	AHEB	
C=CCc1cc(C)ccc1OCCC	95732230	ZMFIKVYJALXUOP-UHFFFAOYSA-N	190.286	3.512	30	40	AHEB	
O/N=C1/CCCC[C@@H]1C1=CCCCC1	100673857	JLYUBVMJQIJNTF-LPJIALBHSA-N	193.290	3.507	30	40	AHEB	
C=C(C)CCc1ccc(C)c(F)c1	95902264	HCSMMHALHRLPFO-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
C=C(C)CCc1ccc(F)c(Cl)c1	95902233	FIEPJPVOJUKJLU-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=CCC1CCCCCCC1	78224136	PFDGXZLRRGWOKR-UHFFFAOYSA-N	152.281	3.923	30	40	AHEB	
C=C(Cl)CCc1ccc(C)c(C)c1	71795103	SXHMDEILLXODMM-UHFFFAOYSA-N	194.705	3.989	30	40	AHEB	
C/C=C\[C@H](C)[C@@H](C#N)c1ccccc1	5119380	PGVPYIBDZNGVLJ-NQUYYZCGSA-N	185.270	3.506	30	40	AHEB	
CCCC#Cc1cc(F)cc(Cl)c1	95633323	PDEGJVQVYQKQRD-UHFFFAOYSA-N	196.652	3.631	30	40	AHEB	
C=CCc1ccc(C(C)(C)C)cc1	63457960	ZCCJDSYKFPGANQ-UHFFFAOYSA-N	174.287	3.713	30	40	AHEB	
C=C(C)CCc1ccc(F)c(C)c1	95902265	DLKJOQUHVTYDHN-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
C#Cc1cccc2c1oc1ccccc12	85388959	MKQXGLDGIJAJHM-UHFFFAOYSA-N	192.217	3.567	30	40	AHEB	
C=C(Cl)Cc1ccc(CCC)cc1	71795054	GBUNNVYQAYRFBU-UHFFFAOYSA-N	194.705	3.934	30	40	AHEB	
C[C@@H](S)c1ccc(C(C)(C)C)cc1	20476504	JJUYEJSHFXFQEG-SECBINFHSA-N	194.343	3.975	30	40	AHEB	
C=CCSc1ccc(C)c(Cl)c1	95733096	VCVJKDNKAVAHNF-UHFFFAOYSA-N	198.718	3.927	30	40	AHEB	
C=C(C)Cc1ccc(Cl)c(C)c1	71789752	YMISXXKPJVMJFP-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
C=C(C)C(=O)c1ccccc1C(C)C	147012632	PWNXMEZXAAXZTA-UHFFFAOYSA-N	188.270	3.569	30	40	AHEB	
C=C(C)CCCc1cccc(F)c1	85650686	HUAAOFATDKVGKB-UHFFFAOYSA-N	178.250	3.725	30	40	AHEB	
C=C(C)Cc1ccc(C)c(Cl)c1	71789750	LPCKZBVAVACESU-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
Cc1nc2cc(N=[N+]=[N-])ccc2s1	75172798	VBVFBHXLQPPCTI-UHFFFAOYSA-N	190.231	3.547	30	40	AHEB	in-vitro
C=C(C)C/N=C1/C=C(C)CC(C)(C)C1	104359699	KKLFYWHOIJFBET-OWBHPGMISA-N	191.318	3.770	30	40	AHEB	
CCC#CCC1(CC#CCC)C[C@H]1C	1575192	CQUIYPZCIOTFCC-CYBMUJFWSA-N	188.314	3.620	30	40	AHEB	
C=C(C)c1ccc(OC(C)(C)C)cc1	38363464	LQDGDDQWVWZDCS-UHFFFAOYSA-N	190.286	3.897	30	40	AHEB	
CCCCC#Cc1ccc(CC)cc1	95632166	DGJLUSYPIYNTJL-UHFFFAOYSA-N	186.298	3.791	30	40	AHEB	
C=C(C)CCc1ccccc1C	2245300	SOASYFLYKZHCCT-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	
C=CCc1ccc(Cl)cc1Cl	71795116	DSHHEFCQKICRDS-UHFFFAOYSA-N	187.069	3.722	30	40	AHEB	
C/C(=N\c1ccccc1)c1ccccc1	13410406	CBXWICRJSHEQJT-NTCAYCPXSA-N	195.265	3.827	30	40	AHEB	
C=C[C@H]1CC[C@@H](C=C)[C@@H](C=C)C1	105101205	KTRQRAQRHBLCSQ-TUAOUCFPSA-N	162.276	3.577	30	40	AHEB	
C=C(Cl)CCc1ccc(F)c(C)c1	953053583	IJEMQBCUBRAFRB-UHFFFAOYSA-N	198.668	3.819	30	40	AHEB	
C=CCc1ccc(OCCC)cc1C	95730458	XJPYJJFXULOCFT-UHFFFAOYSA-N	190.286	3.512	30	40	AHEB	
C=C(C)CCCc1ccc(OC)cc1	32170938	DTUKUAVLUJWMOV-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
C=C[C@H](C)c1cccc(C(C)C)c1O	113394789	JLDXMWSJAXBINI-JTQLQIEISA-N	190.286	3.805	30	40	AHEB	
CCCC#Cc1ccc(F)c(Cl)c1	95632867	ALHYOZNABYJJMZ-UHFFFAOYSA-N	196.652	3.631	30	40	AHEB	
CCCCc1ccc(C#CC2CC2)cc1	95633277	SPQJNYCSOQZIQB-UHFFFAOYSA-N	198.309	3.791	30	40	AHEB	
C=CCCCCCCCCCC=O	33506967	LRLMEXPRIMROMY-UHFFFAOYSA-N	182.307	3.882	30	40	AHEB	
C=C(C)[C@@H]1CCC(C)=C1CCC(C)=O	2106663	DMGPXLFAXQJGKK-LBPRGKRZSA-N	192.302	3.658	30	40	AHEB	biogenic
[N-]=[N+]=Nc1cc(Cl)cc(Cl)c1	36666859	HLDYUPJHLLGRDP-UHFFFAOYSA-N	188.017	3.935	30	40	AHEB	
CCCCCCCc1ccco1	95619429	BHTUFJXTYNLISA-UHFFFAOYSA-N	166.264	3.793	30	40	AHEB	endogenous,in-man
C=CCc1ccccc1C(C)C	59673929	BCAKNNKATUEICS-UHFFFAOYSA-N	160.260	3.539	30	40	AHEB	
CC#CCCCCCCCCCCO	2579258	QBYUWRZJJAYBJR-UHFFFAOYSA-N	196.334	3.513	30	40	AHEB	
C=CCc1ccc(C)c(OCCC)c1	95732218	XZIKZMICPHKPCE-UHFFFAOYSA-N	190.286	3.512	30	40	AHEB	
CCCCCCCCN=[N+]=[N-]	59201178	RXAHCVNYRABXLO-UHFFFAOYSA-N	155.245	3.657	30	40	AHEB	
CCc1ccc([C@H](S)CC)cc1	37224370	DOUXSNYLAFWLKM-LLVKDONJSA-N	180.316	3.630	30	40	AHEB	
C=C(C)Cc1ccc(Cl)s1	43209539	AGBFTGPBOLXSGD-UHFFFAOYSA-N	172.680	3.520	30	40	AHEB	
CCC(C)(C)C1CCC(S)CC1	20476707	NMDFJKJLLMVGQA-UHFFFAOYSA-N	186.364	3.911	30	40	AHEB	
CCCC#Cc1ccc(Cl)cc1C	95633427	AWGZHVVGNQHVBM-UHFFFAOYSA-N	192.689	3.800	30	40	AHEB	
CCCCCCC[C@@H]1CCCC[C@@H]1O	1894380	KTSGYYQWXHRWGV-OLZOCXBDSA-N	198.350	3.898	30	40	AHEB	
C=CCCCc1cccc(Cl)c1	85650647	XDJRGZRKIHFBKC-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C=CCc1ccc(Cl)c(CC)c1	95631358	ZRGAADQQPDHSGT-UHFFFAOYSA-N	180.678	3.631	30	40	AHEB	
C=C(C)CC(C)(C)CCC	95902293	WGAUCPCDNCHZRN-UHFFFAOYSA-N	140.270	3.779	30	40	AHEB	
O/N=C1/CCCC[C@H]1C1=CCCCC1	100673853	JLYUBVMJQIJNTF-IBPBOOLHSA-N	193.290	3.507	30	40	AHEB	
C[C@H](S)c1ccc2ccccc2c1	20476543	YTAMZLMXADCCGQ-VIFPVBQESA-N	188.295	3.831	30	40	AHEB	
C/C=C/C(=O)c1ccc(C(C)C)cc1	42394519	KTWYKIRRTYRLBW-SNAWJCMRSA-N	188.270	3.569	30	40	AHEB	
CCCC#CCCCCCC	2564178	RUEKFLJTCZKAMH-UHFFFAOYSA-N	152.281	3.760	30	40	AHEB	
CC(=O)/C=C\[C@@H]1C(C)=CCCC1(C)C	100061628	UZFLPKAIBPNNCA-QDZRJHCZSA-N	192.302	3.514	30	40	AHEB	
Cc1c(Cl)cccc1N=[N+]=[N-]	36928125	CJJSEUYQIWNNLZ-UHFFFAOYSA-N	167.599	3.590	30	40	AHEB	
C=C[C@@H](C)/C=C\CCCCC	95611679	JBODUODUCFBOBX-DWOQACPDSA-N	152.281	3.945	30	40	AHEB	
[N-]=[N+]=Nc1ccc(Cl)cc1Cl	36666691	PDVUXRITYOFJPB-UHFFFAOYSA-N	188.017	3.935	30	40	AHEB	in-vitro
C=CCC1CCCCCC1	82042047	IAAKLRPYJGSXIV-UHFFFAOYSA-N	138.254	3.533	30	40	AHEB	
C=C(C)CCc1cccc(Cl)c1F	95902232	WTTVZOXZPIQKQK-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=C(Cl)CCCc1ccccc1	710684621	HUHYNLGHJHMXHV-UHFFFAOYSA-N	180.678	3.762	30	40	AHEB	
CCCCCCCCc1cccnc1	100071143	VRSLSMSXIFJONL-UHFFFAOYSA-N	191.318	3.985	30	40	AHEB	
Cc1cc(F)ccc1C#CCC(C)C	95632330	NYNMAJZPSASPCJ-UHFFFAOYSA-N	190.261	3.532	30	40	AHEB	
CC(C)Cc1ccc([C@H](C)S)cc1	20476513	GGBGSGQCOMPBFA-JTQLQIEISA-N	194.343	3.876	30	40	AHEB	
C/C=C/C(=O)c1cccc2ccccc12	101475059	FEDLUXBEDAPEAU-QHHAFSJGSA-N	196.249	3.599	30	40	AHEB	
CCCCCCCC[C@@H](O)CCC	2015868	ZGSIAHIBHSEKPB-LBPRGKRZSA-N	186.339	3.898	30	40	AHEB	
CCCCCCC[C@@H]1CCCC[C@H]1O	1894375	KTSGYYQWXHRWGV-CHWSQXEVSA-N	198.350	3.898	30	40	AHEB	
C[C@@H](S)c1cccc2ccccc12	20476623	FVHFSUPRXVJYQM-SECBINFHSA-N	188.295	3.831	30	40	AHEB	
CCc1ccc(/N=C/c2ccco2)cc1	8085147	IZDCUCZSJPJYKA-GXDHUFHOSA-N	199.253	3.593	30	40	AHEB	
CCCC#Cc1ccc(C(C)C)cc1	95633095	LNWGQEZSFWOCHS-UHFFFAOYSA-N	186.298	3.962	30	40	AHEB	
C=C(C)/C=C/CCc1ccccc1	95611750	IFTSUFVUGJSAKU-SOFGYWHQSA-N	172.271	3.752	30	40	AHEB	
CCCCCCCC1CCC(N)CC1	1702062	MMJRYOAPODZWNF-UHFFFAOYSA-N	197.366	3.864	30	40	AHEB	
C1#CCCCCCC#CCCCC1	95862990	JJCWLXCBUFGPRY-UHFFFAOYSA-N	174.287	3.518	30	40	AHEB	
C=CCc1cccc(SCCC)c1	95731213	WFISXCZWTIFNHE-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
C=C(C)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	100644940	KOSYOLDYJMEEAT-DCAQKATOSA-N	164.292	3.635	30	40	AHEB	
CC(C)Cc1ccc([C@H](C)C#N)cc1	968183	PKQKHWNHCKNYSW-LLVKDONJSA-N	187.286	3.512	30	40	AHEB	in-vitro
C=C(Cl)Cc1c(C)cc(C)cc1C	71795184	GHWZNYLVZRIHKO-UHFFFAOYSA-N	194.705	3.907	30	40	AHEB	
Cc1ccc(C#CCC(C)C)c(C)c1	95633538	NZENGPPTMDKCJL-UHFFFAOYSA-N	186.298	3.701	30	40	AHEB	
CCCCCCC[C@H](O)CC(C)C	111749594	VNMFTZUIEPELBZ-LBPRGKRZSA-N	186.339	3.754	30	40	AHEB	
CC(C)c1ccc([C@@H](C)CC=O)cc1	2041139	HQQPOVNESMNPNH-NSHDSACASA-N	190.286	3.503	30	40	AHEB	
C=C(C)CCc1ccc(Cl)c(F)c1	95902217	CMHJINMZCMJFPQ-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
Cc1ccc(C)c(/N=C/c2ccco2)c1	2163867	VNOILLHYDMKBCS-NTEUORMPSA-N	199.253	3.647	30	40	AHEB	
C=CCc1ccc(OCCC)c(C)c1	95732176	OYUDQHQRCWDTJB-UHFFFAOYSA-N	190.286	3.512	30	40	AHEB	
C=C(Cl)CCCc1cccc(F)c1	85650684	PDHRPBSJWNUNKF-UHFFFAOYSA-N	198.668	3.901	30	40	AHEB	
C=C(C)CCc1cc(F)ccc1C	95902266	CZKMZJUOTUWVPF-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
C=CCCc1cccc(Cl)c1F	95902342	ZMWBYUAOVGZVJO-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
CC[C@@H](S)c1cccc(Cl)c1	20476536	XUZCUYAWSRPOFX-SECBINFHSA-N	186.707	3.721	30	40	AHEB	
CCCC[P+](CC)(CC)CC	100719250	XCPGSFBEQZMSTL-UHFFFAOYSA-N	175.276	3.864	30	40	AHEB	
CCc1ccc([C@@H](S)CC)cc1	37224371	DOUXSNYLAFWLKM-NSHDSACASA-N	180.316	3.630	30	40	AHEB	
C=CCCc1ccc(Cl)cc1C	708401098	PFQHBFMNTMBGKB-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
C=CCc1cccc(C(C)C)c1	95902374	YYRZFHFLXBUOBY-UHFFFAOYSA-N	160.260	3.539	30	40	AHEB	
CC(=O)/C=C\[C@@H]1[C@H](C)CCCC1(C)C	101077791	YJRODKCOICMRBO-POPFVDGXSA-N	194.318	3.594	30	40	AHEB	
CCCCCCCC[N+]1(C)CCCC1	100296770	JWPBORWCDZAHAU-UHFFFAOYSA-N	198.374	3.587	30	40	AHEB	
C(=NC1CCCCC1)=C1CCCCC1	1615305	QQJLHUYLVJLVMF-UHFFFAOYSA-N	191.318	3.879	30	40	AHEB	
C=CCSc1cccc(SC)c1	95733107	HCMOBTHDZXLKBP-UHFFFAOYSA-N	196.340	3.687	30	40	AHEB	
C=CC1(C)C(C)=C(C)C(C)=C1C	1596960	JIYLILRKCWRGSY-UHFFFAOYSA-N	162.276	3.865	30	40	AHEB	
C=C(C)Cc1cccc(C(C)C)c1	95902278	RHAQLUQPKXKBEI-UHFFFAOYSA-N	174.287	3.929	30	40	AHEB	
CC(=O)/C(C)=C(\C)[C@@H](C)C(C)(C)C	38635151	IXIYWQIFBRZMNR-AAXQSMANSA-N	182.307	3.594	30	40	AHEB	
CCCCCCCN[C@@H]1C=CCCC1	104059805	LMXAGEAVMZRVDG-CYBMUJFWSA-N	195.350	3.655	30	40	AHEB	
C=CCc1ccc(CCCC)cc1	63457959	IJCHLLYFYYRFAP-UHFFFAOYSA-N	174.287	3.758	30	40	AHEB	
Cc1ccc(Cl)c(N=[N+]=[N-])c1	70451585	MAMMIAMBWWCYRO-UHFFFAOYSA-N	167.599	3.590	30	40	AHEB	
C=C(C)C[C@@H](C)Cc1ccccc1	95902310	IXVDMVFHLNBAPG-GFCCVEGCSA-N	174.287	3.831	30	40	AHEB	
CCCCCCCCN(CC)CC	1555293	BVUGARXRRGZONH-UHFFFAOYSA-N	185.355	3.689	30	40	AHEB	
Cc1cc(C)c([C@H](C)S)c(C)c1	20476523	WCBFRZNPWLNWSO-JTQLQIEISA-N	180.316	3.603	30	40	AHEB	
C/C=C/C(=O)c1ccc2ccccc2c1	136803742	PTJAKGLGRCBETO-GORDUTHDSA-N	196.249	3.599	30	40	AHEB	
Cc1cc(C)c([C@@H](C)S)c(C)c1	20476522	WCBFRZNPWLNWSO-SNVBAGLBSA-N	180.316	3.603	30	40	AHEB	
C=Nc1ccc(Nc2ccccc2)cc1	1593859	CTXMDBPVWIHSJW-UHFFFAOYSA-N	196.253	3.762	30	40	AHEB	
C=C(Cl)CCCCCC	2567439	YREXOLHXOCLFHQ-UHFFFAOYSA-N	146.661	3.709	30	40	AHEB	
CCCCCCCC(F)(F)F	103525473	FHMDVJKRMUAZOO-UHFFFAOYSA-N	168.202	3.909	30	40	AHEB	
C=C(C)Cc1ccc(Cl)cc1C	71795222	RJXUBGBFSBIRCT-UHFFFAOYSA-N	180.678	3.767	30	40	AHEB	
C=C[C@H]1CC[C@H](C=C)[C@@H](C=C)C1	2242654	KTRQRAQRHBLCSQ-SRVKXCTJSA-N	162.276	3.577	30	40	AHEB	
C=C(C)CCCc1ccccc1	95884142	BHQHBBJBGWFXRM-UHFFFAOYSA-N	160.260	3.585	30	40	AHEB	
C=C(C)Cc1cc(F)cc(Cl)c1	85650677	NZQRFZHRWYJQJQ-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
Cc1ccc(C)c(C#CCC(C)C)c1	95633583	JNOUGHWHVOHGEC-UHFFFAOYSA-N	186.298	3.701	30	40	AHEB	
C=CCSc1ccccc1Cl	1704972	CCSHMLTWCWPDFH-UHFFFAOYSA-N	184.691	3.618	30	40	AHEB	
C[C@@H](C#N)c1ccc(F)c2ccccc12	238410719	VMHAMRMHXMSGGD-VIFPVBQESA-N	199.228	3.606	30	40	AHEB	
C/C(=C\C(C)(C)C)C(=O)C(C)(C)C	16970942	QGTFBRNFEGPKTI-CMDGGOBGSA-N	182.307	3.594	30	40	AHEB	
C=C(C)CCc1ccc(C)c(F)c1F	95902253	IYIWXLABAYUPBJ-UHFFFAOYSA-N	196.240	3.782	30	40	AHEB	
N#CCc1ccc(C2CCCCC2)cc1	44368867	UNBNFPZJBCKFKR-UHFFFAOYSA-N	199.297	3.800	30	40	AHEB	
C=C(C)C(=O)c1cccc2ccccc12	86022696	DTOPAIAGTSRBTD-UHFFFAOYSA-N	196.249	3.599	30	40	AHEB	
C=C(Cl)Cc1cc(C)ccc1C	71795085	GCUKNJGXCUVOKU-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
C=C(Cl)Cc1ccc(C)cc1C	71795059	DLKQQGYIHPXVFD-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
C=CCc1ccc(CC(C)C)cc1	95902372	BAWLQZUKVFKZSW-UHFFFAOYSA-N	174.287	3.614	30	40	AHEB	
Cc1ccc(/N=C/c2ccc(C)o2)cc1	298289	FMZVUQPKTKKTTJ-NTEUORMPSA-N	199.253	3.647	30	40	AHEB	
C=CCCc1ccc(Cl)cc1F	95902345	XYFPHTROYYXCJO-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
CC(C)c1cccc([C@@H](C)CC=O)c1	5447551	OHRBQTOZYGEWCJ-NSHDSACASA-N	190.286	3.503	30	40	AHEB	in-vitro
CCc1ccccc1C#CCC(C)C	95632146	INIYMBFSQJHFEJ-UHFFFAOYSA-N	186.298	3.647	30	40	AHEB	
CC/C=C\CCCCCC	100072181	GVRWIAHBVAYKIZ-ALCCZGGFSA-N	140.270	3.923	30	40	AHEB	
CCCCCCCC(C)(C)C(C)=O	101104822	DPGTYSYCLDWBQN-UHFFFAOYSA-N	184.323	3.962	30	40	AHEB	
CC[C@H](S)c1cccc(Cl)c1	20476537	XUZCUYAWSRPOFX-VIFPVBQESA-N	186.707	3.721	30	40	AHEB	
C=C(C)CCc1cc(Cl)ccc1F	95902218	DEHWSHNBLZDVTE-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=C(C)C(=O)c1ccc(C(C)C)cc1	71500230	PPXHXBZUJLGHOV-UHFFFAOYSA-N	188.270	3.569	30	40	AHEB	
CCCCC#Cc1cccc(C)c1C	95632026	YPOIWJQYXFIFJA-UHFFFAOYSA-N	186.298	3.845	30	40	AHEB	
CCCCC#Cc1ccc(Cl)cc1	95631815	QGURSKZKIHWVEA-UHFFFAOYSA-N	192.689	3.882	30	40	AHEB	
Cc1ccc(N=[N+]=[N-])c(Cl)c1	34556698	BVYAGEFXIFEARI-UHFFFAOYSA-N	167.599	3.590	30	40	AHEB	
CCCCCCC[C@H]1CCC/C1=N/O	100046557	QKTMJYBDXVBHRN-IBPBOOLHSA-N	197.322	3.977	30	40	AHEB	
C=C(C)CCCc1cccc(OC)c1	32170976	HWJRHUZDQWESQU-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
[N-]=[N+]=Nc1cc(Cl)ccc1Cl	36984503	PBOIWTSGFKZKGK-UHFFFAOYSA-N	188.017	3.935	30	40	AHEB	in-vitro
C=C(C)C/N=C1\C=C(C)CC(C)(C)C1	17301434	KKLFYWHOIJFBET-WYMLVPIESA-N	191.318	3.770	30	40	AHEB	
C=CCCC(=C)c1ccccc1	1685155	RXHRTEWULBWTBT-UHFFFAOYSA-N	158.244	3.666	30	40	AHEB	
CC(=O)/C=C/[C@H]1[C@@H](C)CCCC1(C)C	100096031	YJRODKCOICMRBO-HUAGXHDJSA-N	194.318	3.594	30	40	AHEB	
C=C(C)[C@@H](CC)CCCC	2564092	ZNQRZLWSGCOUEI-JTQLQIEISA-N	140.270	3.779	30	40	AHEB	
C=C(C)CCc1ccc(OCC)cc1	43208750	HDUAUKYTEMHROF-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
C=C(Cl)Cc1cccc(C)c1C	71795072	VFRWSFRUWVPAGN-UHFFFAOYSA-N	180.678	3.598	30	40	AHEB	
Cc1cccc(N=Cc2ccccc2)c1	256081511	RAMVBCXRKUNVQT-UHFFFAOYSA-N	195.265	3.746	30	40	AHEB	
C=C(C)[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C	95611670	KOSYOLDYJMEEAT-OUAUKWLOSA-N	164.292	3.635	30	40	AHEB	
C=C[C@@H](C)c1cccc(C(C)C)c1O	113394791	JLDXMWSJAXBINI-SNVBAGLBSA-N	190.286	3.805	30	40	AHEB	
C=CCSc1cccc(C)c1C	95733121	OTKFTPDNHCFMGD-UHFFFAOYSA-N	178.300	3.582	30	40	AHEB	
CCCCCCC[C@H]1CCCC[C@@H]1O	1894378	KTSGYYQWXHRWGV-STQMWFEESA-N	198.350	3.898	30	40	AHEB	
CCCCCCCCc1ccccn1	100071135	JGVIYCAYGMXJBC-UHFFFAOYSA-N	191.318	3.985	30	40	AHEB	in-vitro
Cc1cc(C)cc(C#CCC(C)C)c1	95633069	VIAWISQKMIUXOU-UHFFFAOYSA-N	186.298	3.701	30	40	AHEB	
CCCC/N=C(C)\C(C)=N\CCCC	104251507	OODRHEYRJSRENL-HEEUSZRZSA-N	196.338	3.508	30	40	AHEB	
C=C1c2ccccc2CCC1(C)C	138569406	PQQDFTSLEZUIQD-UHFFFAOYSA-N	172.271	3.672	30	40	AHEB	
C=C1[C@@H](CSC)C[C@H]2C[C@@H]1C2(C)C	4800742	HHABNHKVKXGLDM-VWYCJHECSA-N	196.359	3.588	30	40	AHEB	
C=C(Cl)CCc1cc(C)ccc1C	71795105	IQFVSWFHUVUWMN-UHFFFAOYSA-N	194.705	3.989	30	40	AHEB	
CC(C)(C)[C@@H]1CCCC[C@H]1S	20476690	QDEFMCLGCSVRLN-RKDXNWHRSA-N	172.337	3.521	30	40	AHEB	
C=CCc1ccc(OCCCC)cc1	43505090	XMIWGESQTKNQRA-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
C=C(C)C[C@H](C)Cc1ccccc1	95902311	IXVDMVFHLNBAPG-LBPRGKRZSA-N	174.287	3.831	30	40	AHEB	
CCCCCCC[C@@H](O)CCCC	1606042	AVERNHDYEFYHIV-LBPRGKRZSA-N	186.339	3.898	30	40	AHEB	
C=CCCCc1cccc(C)c1	85650657	HEFLAPWVCUEOGS-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	
S[C@@H](c1ccc(Cl)cc1)C1CC1	37678115	FRVQMXFEKSFUAD-SNVBAGLBSA-N	198.718	3.721	30	40	AHEB	
C=CCC(CC=C)(CC=C)C(=O)CC	1717284	QSRPYHCVHVGBNY-UHFFFAOYSA-N	192.302	3.680	30	40	AHEB	
C=C(C)CCc1ccc(C)cc1	2245320	FOGLZKCYAMSSOE-UHFFFAOYSA-N	160.260	3.504	30	40	AHEB	
C=C(C)Cc1ccc(OCCC)cc1	43502548	ILCOBZXKIVIVBI-UHFFFAOYSA-N	190.286	3.594	30	40	AHEB	
CCCCCC#Cc1cccc(F)c1	95726912	ZUOYQUUCVZDLKO-UHFFFAOYSA-N	190.261	3.758	30	40	AHEB	
C=C(C)[C@H]1CCC(C)=C1CCC(C)=O	2106662	DMGPXLFAXQJGKK-GFCCVEGCSA-N	192.302	3.658	30	40	AHEB	biogenic
C=C(C)Cc1ccc(Cl)c(F)c1	59554552	BWFXKHRBXPQORV-UHFFFAOYSA-N	184.641	3.598	30	40	AHEB	
CCCC#Cc1ccc(Cl)c(C)c1	95631683	NXIFEMMMKBKZDC-UHFFFAOYSA-N	192.689	3.800	30	40	AHEB	
C=CCc1ccc2ccccc2c1	71795292	SPOPFXRSBQPLLV-UHFFFAOYSA-N	168.239	3.568	30	40	AHEB	
CCCC#Cc1ccc(C)c(Cl)c1	95631633	DGAUECQFSMIQJL-UHFFFAOYSA-N	192.689	3.800	30	40	AHEB	
C=C(C)CCc1ccc(CC)cc1	95902259	DYAZJFDGVGFWGH-UHFFFAOYSA-N	174.287	3.758	30	40	AHEB	
C=CCc1ccccc1SCCC	95731216	GVCVNBNDWFFCIZ-UHFFFAOYSA-N	192.327	3.917	30	40	AHEB	
C=CCc1cccc(Cl)c1Cl	71795112	LJGVCVQAXOMPOA-UHFFFAOYSA-N	187.069	3.722	30	40	AHEB	
C=C(C)CCc1c(F)cccc1Cl	71795208	PSONYXSMXQFRHE-UHFFFAOYSA-N	198.668	3.988	30	40	AHEB	
C=C(Cl)CCc1ccc(F)cc1C	710643761	ZRELSSFYBVKWNU-UHFFFAOYSA-N	198.668	3.819	30	40	AHEB	
C=C(Cl)CCCc1ccccc1F	953053585	JMNHJQKAUZWLFB-UHFFFAOYSA-N	198.668	3.901	30	40	AHEB	
C=C1[C@@H]2C=CC=C[C@H]1c1ccccc12	71785500	KMFMGAXQPKNXGP-TXEJJXNPSA-N	180.250	3.550	30	40	AHEB	
C=C(Br)CCCCCC	2567433	NLKXPBFMZLDRSX-UHFFFAOYSA-N	191.112	3.865	30	40	AHEB	
C=C(C)CCc1ccc(C)c(C)c1	71795120	FOCFPFAYJBBHFK-UHFFFAOYSA-N	174.287	3.812	30	40	AHEB	
C=CCSc1cc(C)ccc1C	95733124	GFRJBGNNSQTSON-UHFFFAOYSA-N	178.300	3.582	30	40	AHEB	
C=C(C)CCc1cccc(C)c1F	95902263	SIMPLBOYCVQJGM-UHFFFAOYSA-N	178.250	3.643	30	40	AHEB	
C=CCCc1cccc(C(C)C)c1	688960179	KBLXBHDDPOCHCC-UHFFFAOYSA-N	174.287	3.929	30	40	AHEB	
C=C(C)C[C@H](C)CC(C)C	95902291	HZYGXQDUQZVUFS-JTQLQIEISA-N	140.270	3.635	30	40	AHEB	
C=CCCc1ccc(C(C)C)cc1	95902373	VWDYPXADTPQBRH-UHFFFAOYSA-N	174.287	3.929	30	40	AHEB	
C=C(C)CCc1ccc(OC)c(C)c1	43502485	NBVAQDMVNRJGKK-UHFFFAOYSA-N	190.286	3.512	30	40	AHEB	
C=C(C)CCc1ccccc1Cl	2567476	BSLJYXGPQJGJCL-UHFFFAOYSA-N	180.678	3.849	30	40	AHEB	
C=C(C)CCc1c(C)cccc1C	95902255	XOBMJWPPPSIISC-UHFFFAOYSA-N	174.287	3.812	30	40	AHEB	
CCCCCCCC[C@](C)(O)CC	1685632	AVVIXYGTFQBADW-GFCCVEGCSA-N	186.339	3.898	30	40	AHEB	
C=C(Cl)Cc1ccc(CC)cc1	85650729	UWBHKRUUXQMUTK-UHFFFAOYSA-N	180.678	3.544	30	40	AHEB	
CCCCCCC[C@@H]1CCC/C1=N/O	100046555	QKTMJYBDXVBHRN-LPJIALBHSA-N	197.322	3.977	30	40	AHEB	
CCCCCCCCC[C@@H]1CO1	59436124	LXVAZSIZYQIZCR-LLVKDONJSA-N	170.296	3.526	30	40	AHEB	
C=CCc1cc(C)c(Cl)c(C)c1	95902340	NYYMLXVMTJQUDU-UHFFFAOYSA-N	180.678	3.685	30	40	AHEB	
C=C[C@H]1CC[C@@H](C=C)[C@H](C=C)C1	49952228	KTRQRAQRHBLCSQ-QJPTWQEYSA-N	162.276	3.577	30	40	AHEB	
CCCCCCC/C=C/CC(C)=O	82053938	SNSAFZXASVXYNM-MDZDMXLPSA-N	182.307	3.882	30	40	AHEB	biogenic
CC(C)(C#N)c1cccc2ccccc12	38891170	PVFMNNIMYGEOAM-UHFFFAOYSA-N	195.265	3.641	30	40	AHEB	in-vitro
CCCCCCCC[C@@H](CC)CO	100097276	LTHQZRHTXDZWGX-GFCCVEGCSA-N	186.339	3.756	30	40	AHEB	
C=C(C)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	100644939	KOSYOLDYJMEEAT-GARJFASQSA-N	164.292	3.635	30	40	AHEB	
C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CC(C)C	4024425	REJQPVBZMKPAAI-AGIUHOORSA-N	196.334	3.792	30	40	AHEB	biogenic
C=C(C)Cc1cccc(OC(C)C)c1	43502475	HHLGBBTXFJATMF-UHFFFAOYSA-N	190.286	3.592	30	40	AHEB	
CCCCCCC[C@@H](O)C1CCCC1	2077769	CORUNLCJGNBWGC-CYBMUJFWSA-N	198.350	3.898	30	40	AHEB	
C=C(Cl)CCc1ccccc1F	71795135	SKRMOXIIZCWULU-UHFFFAOYSA-N	184.641	3.511	30	40	AHEB