smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cccc(Cl)c1C(F)F	238523922	YRDQURJEJBJYNV-UHFFFAOYSA-N	176.593	3.586	0	40	AHAB	
CCCc1ccnc(-c2ccccc2)c1	967181	UTQNPPRJWPQVKC-UHFFFAOYSA-N	197.281	3.701	0	40	AHAB	
CO[C@@H]1CCCC[C@H]1C1CCCCC1	1589911	JCXXNBHNIXJAIA-QWHCGFSZSA-N	196.334	3.772	0	40	AHAB	
CCC(CC)N[C@@H](C)c1cccs1	19883881	FCLSPYYSYPTMSM-VIFPVBQESA-N	197.347	3.587	0	40	AHAB	
Nc1ccc2sc3ccccc3c2c1	1688626	ICMMJWDNKMITSS-UHFFFAOYSA-N	199.278	3.637	0	40	AHAB	
CCCC[C@H](CC)CCC(C)=O	2046382	BUGODZVINXTXEH-NSHDSACASA-N	170.296	3.572	0	40	AHAB	
CCC(CC)N[C@H](C)C1CCCCC1	37414402	UHPDYACBTKUUPF-LLVKDONJSA-N	197.366	3.733	0	40	AHAB	
C[C@@]12CC3CC(Cl)(C1)C[C@@](C)(C3)C2	100022906	PXDRFQZLDWZHPX-YECOWLKZSA-N	198.737	3.974	0	40	AHAB	
CCCCNCC1CC(CCCC)C1	85392881	IWUJHDLPYMXSMB-UHFFFAOYSA-N	197.366	3.593	0	40	AHAB	
C1=C[C@@H](c2ccccc2)c2ccccc21	3198817	PXORBAGTGTXORO-HNNXBMFYSA-N	192.261	3.845	0	40	AHAB	
CC[C@@H](Nc1ccccc1F)C(C)C	37211236	JJRLRRFZXHLGOJ-LLVKDONJSA-N	195.281	3.672	0	40	AHAB	
c1ccc([C@H]2C[C@H]2c2ccccc2)cc1	49952241	ZSIYTDQNAOYUNE-GASCZTMLSA-N	194.277	3.958	0	40	AHAB	in-vitro
CCCCCCC(=O)c1cccs1	2510214	BDNFJEMAAFFMFH-UHFFFAOYSA-N	196.315	3.901	0	40	AHAB	endogenous,in-man
COc1ccc(-c2ccc(C)cc2)cc1	1987198	ASKBXZKXIBPNRA-UHFFFAOYSA-N	198.265	3.671	0	40	AHAB	
CCCCCC1(CO)CCCCC1	79331885	ABCHJPQOHVSJSO-UHFFFAOYSA-N	184.323	3.510	0	40	AHAB	
C[C@@H]1CC[C@H]2C(C)(C)CCC[C@@]2(C)O1	12656709	DMDUUBPBJUFSCD-NTZNESFSSA-N	196.334	3.770	0	40	AHAB	biogenic
CC[C@H](C)[C@H](C)N[C@@H]1CCCC[C@@H]1C	19995556	IKGBTZCFPXXLIW-ZDEQEGDKSA-N	197.366	3.589	0	40	AHAB	
CC[C@H](N[C@@H]1CCCC[C@@H]1C)C(C)C	37211445	MELKCMUIPDDVQW-RWMBFGLXSA-N	197.366	3.589	0	40	AHAB	
CCCOc1ccc(SC)c(C)c1	95740083	FTAPWKVPKDMFSJ-UHFFFAOYSA-N	196.315	3.506	0	40	AHAB	
Clc1ccc([C@@H]2C=CCCC2)cn1	45028391	ZBIYJWIDKQKOSW-SECBINFHSA-N	193.677	3.559	0	40	AHAB	
[C-]#[N+]c1ccc(Cl)cc1Cl	100000329	JJTZTTXSAKLZEO-UHFFFAOYSA-N	172.014	3.544	0	40	AHAB	in-vitro
Cc1ccccc1OC1CCCCC1	1467747	OREXNWWSQZUJJB-UHFFFAOYSA-N	190.286	3.707	0	40	AHAB	
CCC1CCC(NCCC(C)C)CC1	21818116	XKFOEBYYNFNGJI-UHFFFAOYSA-N	197.366	3.591	0	40	AHAB	
CC[C@H](C)N[C@H](CC)c1ccccc1	19882018	RIALDHSIJVEYHS-WCQYABFASA-N	191.318	3.526	0	40	AHAB	
Clc1cccc(Cl)c1C1CC1	79872755	MKOIZXQJSPNATD-UHFFFAOYSA-N	187.069	3.871	0	40	AHAB	
CC(C)=C1[C@@H]2C=C[C@@H]1c1ccccc12	100244498	RRINDAPCHOTJQK-CHWSQXEVSA-N	182.266	3.774	0	40	AHAB	
CCc1ccc2c(c1)CCCC2(C)C	90415620	RDUDNIZSMNTPMN-UHFFFAOYSA-N	188.314	3.863	0	40	AHAB	
CCc1ccc(/C=C(/C)C(C)C)nc1	1691552	IJBMGSURQQTFCC-FLIBITNWSA-N	189.302	3.703	0	40	AHAB	
Clc1ccc2c(c1)-c1ccccc1-2	2579275	NCEVZHIJEFVYHB-UHFFFAOYSA-N	186.641	3.987	0	40	AHAB	
CCO[C@H](C)C1[C@]2(C)CCCC[C@]12C	45027827	YFVNZQFNMOENJU-ODWCKFRGSA-N	196.334	3.628	0	40	AHAB	
Clc1ccc2cnccc2c1Cl	82767273	YQOQIIPDWAGIPN-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
CC(F)(F)c1ccc(Cl)cc1F	1534067567	AWNSHNMBTNPBJR-UHFFFAOYSA-N	194.583	3.591	0	40	AHAB	
Cc1cccc2[nH]c3ccccc3c12	2038414	GNPUIRFDBYALRI-UHFFFAOYSA-N	181.238	3.630	0	40	AHAB	in-vitro
CCCC[C@](CC)(CCC)CCN	5554638	MUKCILQCQDMOGG-LBPRGKRZSA-N	185.355	3.722	0	40	AHAB	
CCC(C)(C)C(=O)c1ccccc1C	2514174	QOLJAOUWBODIOR-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CCCC[C@@H](CC)CN(CC)CC	5553561	TXQIZBKYTFVWRG-GFCCVEGCSA-N	185.355	3.545	0	40	AHAB	
C=Cn1ccc(CCCCC)c1C	5419273	VIMBQUWIKYJOBK-UHFFFAOYSA-N	177.291	3.630	0	40	AHAB	
CC[C@H](C)N[C@@H]1C[C@@H](C)CC(C)(C)C1	19882783	ZAEGLLYPDBDOQY-GRYCIOLGSA-N	197.366	3.589	0	40	AHAB	
Cc1cccc2c1[nH]c1ccccc12	2033906	HIAGSPVAYSSKHL-UHFFFAOYSA-N	181.238	3.630	0	40	AHAB	
CCC[C@H](C)CC(=O)c1ccccc1	53765113	FTMYBIWHCDBCCL-NSHDSACASA-N	190.286	3.696	0	40	AHAB	
CCSc1cc(Cl)ccc1C	95729723	CVAYELHDVLJMIE-UHFFFAOYSA-N	186.707	3.760	0	40	AHAB	
Cc1ccc(C)c(N[C@H](C)C(C)C)c1	19964633	KUEMNRMBJDZOHH-GFCCVEGCSA-N	191.318	3.760	0	40	AHAB	
C[Si](C)(C)CCc1ccccc1	195768631	IGKZJQSYTNNPIQ-UHFFFAOYSA-N	178.351	3.567	0	40	AHAB	
Fc1cc(C(F)F)c(F)cc1Cl	112731925	DPFPLHYYYCDADN-UHFFFAOYSA-N	198.546	3.556	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1cccc(F)c1	21801071	DKTZLXQPLCNKHK-ZJUUUORDSA-N	195.281	3.672	0	40	AHAB	
CC(C)Nc1cccc2ccccc12	19900874	OOYUXQFFKNSPSY-UHFFFAOYSA-N	185.270	3.660	0	40	AHAB	
CC(C)Nc1ccc(C(C)(C)C)cc1	19905436	OSBRUKNORMLFGT-UHFFFAOYSA-N	191.318	3.804	0	40	AHAB	
Cc1ccc([C@@H](F)C(F)(F)F)cc1	78206536	SADILGTUZRVXOR-MRVPVSSYSA-N	192.155	3.568	0	40	AHAB	
CCC(CC)Nc1cc(F)ccc1F	19907832	UFVIFNWOQTXPIO-UHFFFAOYSA-N	199.244	3.565	0	40	AHAB	
Oc1ccccc1CC1CCCCC1	34411693	GMHGILBQRWZITO-UHFFFAOYSA-N	190.286	3.515	0	40	AHAB	
CCCNc1ccccc1C(C)C	19907298	ZVADLMRQTHBARU-UHFFFAOYSA-N	177.291	3.632	0	40	AHAB	
CC1CCC(c2ccccc2)CC1	77863532	NZIYCOOLMANTHT-UHFFFAOYSA-N	174.287	3.980	0	40	AHAB	
Cc1ccc(N[C@@H](C)C(C)C)c(C)c1	19877459	XBGHHISNRYZCKS-LBPRGKRZSA-N	191.318	3.760	0	40	AHAB	
CC[C@H](C)c1cc2ccccc2o1	21986567	GGTSLQHBJHTOHO-VIFPVBQESA-N	174.243	3.946	0	40	AHAB	
Cc1ccc2[nH]c(C(C)(C)C)cc2c1	1027361	YFVKHVKAHXPBKH-UHFFFAOYSA-N	187.286	3.774	0	40	AHAB	in-vitro
Cc1cc(NCC(C)(C)C)ccc1F	61116872	YCDRHVJEIIJNOW-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CC1=C(C)[C@@]2(C)[C@@H](C)[C@]2(C)[C@@H]1C	104139845	KNCZOPCAYGJOPY-QTKMDUPCSA-N	164.292	3.635	0	40	AHAB	
[C-]#[N+]c1cccc2c([N+]#[C-])cccc12	104509727	HOWLRJRIWHGYOH-UHFFFAOYSA-N	178.194	3.941	0	40	AHAB	
CC(C)C/C=C\c1ccc(F)cc1	95611647	YUHIZCSRBQEVLS-HYXAFXHYSA-N	178.250	3.885	0	40	AHAB	
c1ccc2c(c1)ccc1ccoc12	1847622	BAWIKCOPJPVUKL-UHFFFAOYSA-N	168.195	3.586	0	40	AHAB	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)O1	4026369	DMDUUBPBJUFSCD-WZRBSPASSA-N	196.334	3.770	0	40	AHAB	biogenic
C=Cc1ccc(SC(C)(C)C)nc1	72225754	STQAYUJICFPIAX-UHFFFAOYSA-N	193.315	3.615	0	40	AHAB	
ClC1(Cl)[C@H]2C=CCCCC[C@H]21	1720714	LARKDHBCEGKWAJ-JGVFFNPUSA-N	191.101	3.537	0	40	AHAB	
CC(C)(C)C(=O)CC1CCCCC1	53766204	YKMNILHGXBTYGB-UHFFFAOYSA-N	182.307	3.572	0	40	AHAB	in-vitro
CCCCc1cc2c(F)cccc2o1	90429216	WFUIBVUGMUYRIC-UHFFFAOYSA-N	192.233	3.915	0	40	AHAB	
CC1=C[C@H](C)[C@](C)(CC[C@@H](C)O)CC1	4027257	UZGWOQLBJMHRNK-XQQFMLRXSA-N	196.334	3.530	0	40	AHAB	biogenic
Cc1csc2c(Cl)cccc12	16123565	PIURQZBTTSWWOY-UHFFFAOYSA-N	182.675	3.863	0	40	AHAB	in-vitro
[C-]#[N+]c1ccccc1C(C)(C)C	104396175	FKDNUUPUBOAPAC-UHFFFAOYSA-N	159.232	3.535	0	40	AHAB	
Cc1ccc2cc(C)sc2c1	2558905	NMNLERCYWDNHPQ-UHFFFAOYSA-N	162.257	3.518	0	40	AHAB	
CC(=O)CC[C@@H](C)CCCC(C)C	44082526	JLUPXNKKEGLDEO-NSHDSACASA-N	184.323	3.818	0	40	AHAB	
C(=C/c1ccccc1)\Cc1ccccc1	1660000	AIMDYNJRXHEXEL-KPKJPENVSA-N	194.277	3.943	0	40	AHAB	
CCCC(O)(CCC)CC(C)(C)C	1587674	ZCJMYPBBWDMPPU-UHFFFAOYSA-N	186.339	3.754	0	40	AHAB	
Cc1ccc2c(c1C)C[C@H](C(C)C)C2	1589738	IWRGPGSGFJEHPQ-CYBMUJFWSA-N	188.314	3.674	0	40	AHAB	
Cc1cc(C)c2ccccc2c1C	1841085	JCNGSJUYPCVGAM-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
C/C=C/C=C/C=C/[C@@H](O)CCCCC	95611649	GCKUIGNEGRVLQJ-YEKWNKNSSA-N	194.318	3.616	0	40	AHAB	
CCCCC(C)(CCN)CCCC	1730873	IVZSWMYKJSSLMZ-UHFFFAOYSA-N	185.355	3.722	0	40	AHAB	
CC(C)C(C)(C)[C@@H]1C[C@H](C)CCC1=O	2077886	SXIUIPPKUPTKJE-GHMZBOCLSA-N	196.334	3.674	0	40	AHAB	biogenic
CCC[C@H](C)Nc1ccc(C)c(F)c1	19956233	OALGNSYESDHXSX-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
CCCCSc1cccc(S)c1	95731471	MZAOVDPSMCBPHU-UHFFFAOYSA-N	198.356	3.868	0	40	AHAB	
ClC1(Cl)[C@H]2/C=C/CCCC[C@H]21	104153439	LARKDHBCEGKWAJ-IQPYVPGXSA-N	191.101	3.537	0	40	AHAB	
Cc1ccc2cc(C)c(=S)[nH]c2c1	13535244	KSKDPXCBQGPRJE-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
c1ccc2c(c1)[nH]c1cc[s+]cc12	5105344	CXTAGTCARZCASS-UHFFFAOYSA-N	186.259	3.664	0	40	AHAB	
Cc1ccc2cccc(Cl)c2c1	71256775	AQLSMMRNNCGXAN-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CC(C)(C)C(=O)c1cccc(Cl)c1	2514233	JMUFDYNSIIOYKL-UHFFFAOYSA-N	196.677	3.569	0	40	AHAB	
C[C@H]1CCC[C@H]1Sc1ccccc1	1725628	BHASMYJWJHTBBL-CMPLNLGQSA-N	192.327	3.967	0	40	AHAB	
Cc1c(Cl)ccc2c1NCC[C@H]2C	83983293	RNFWPWZFQFGRDK-SSDOTTSWSA-N	195.693	3.568	0	40	AHAB	
Cc1ccccc1OCCC1CCC1	96511808	ABWVTJNHYHKOAO-UHFFFAOYSA-N	190.286	3.564	0	40	AHAB	
CCCCP(C)(=O)CCCC	2168902	QFYANQALLDVORQ-UHFFFAOYSA-N	176.240	3.580	0	40	AHAB	
C[C@@H]1CC=C(c2ccc(O)cc2)CC1	62720697	BFRSIGOLHWSGOA-SNVBAGLBSA-N	188.270	3.596	0	40	AHAB	
CC[C@H](C)C(=O)c1cccc(Cl)c1	34529748	HICYIGQVEOLXJO-QMMMGPOBSA-N	196.677	3.569	0	40	AHAB	
CCCCCCC[C@@H](C)C(C)=O	101104852	FDWHLPGJOOGJDD-SNVBAGLBSA-N	170.296	3.572	0	40	AHAB	
CCCCNc1ccc(Cl)cc1	1577254	NPKKGGAJLKNQDY-UHFFFAOYSA-N	183.682	3.552	0	40	AHAB	in-vitro
CC(C)(C)c1ccc2ncsc2c1	82200336	SMZWFDRXFKJJDV-UHFFFAOYSA-N	191.299	3.594	0	40	AHAB	
CCC[C@@H]1CCCC[C@H]1C	2545202	BVYJEKBXVYKYRA-NXEZZACHSA-N	140.270	3.613	0	40	AHAB	
Cc1ccc2c(Cl)c(O)ccc2c1	72227003	ZPCHGXQWVBFLDG-UHFFFAOYSA-N	192.645	3.507	0	40	AHAB	
Fc1ccc(-c2ccccc2)s1	480735	UREBOFUPCSLKOZ-UHFFFAOYSA-N	178.231	3.554	0	40	AHAB	
CCC/C=C/CCCCC	2389880	SOVOPSCRHKEUNJ-VQHVLOKHSA-N	140.270	3.923	0	40	AHAB	
COc1c(Cl)ccc2ccccc12	39254343	RMTWVJSJEYLBCI-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
Cc1ccc(Cl)cc1C1CC1	201684880	XPYXHHCGYHVOCG-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
FC(Cl)(Cl)C1CCCCC1	64220312	KLOGEWQYHVRQNF-UHFFFAOYSA-N	185.069	3.668	0	40	AHAB	
CC[C@@H](Nc1ccccc1)C(C)C	37186073	GQHDRRXQNRYTMA-GFCCVEGCSA-N	177.291	3.533	0	40	AHAB	
Cc1ccc(O)c(C2CCCCC2)c1	1995279	GTLMTHAWEBRMGI-UHFFFAOYSA-N	190.286	3.748	0	40	AHAB	in-vitro
CCN[C@H](C)c1cccc2ccccc12	19808027	WPUUEARORQAEAU-LLVKDONJSA-N	199.297	3.510	0	40	AHAB	
CC[C@@H](C)Nc1cccc(SC)c1	19900676	UWPXCZCSXWFTAV-SECBINFHSA-N	195.331	3.619	0	40	AHAB	
CC(C)N[C@H]1CCCC[C@H]1C(C)(C)C	19880410	QAIKBVVFPLUUPE-NEPJUHHUSA-N	197.366	3.589	0	40	AHAB	
CCOc1ccc2cc(C)ccc2c1	34049755	IYWUCYQCDGSDAJ-UHFFFAOYSA-N	186.254	3.547	0	40	AHAB	
CCCCC(=O)c1cccc(F)c1C	308457004	LZYZFNUJUIIRRL-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
FC(F)c1cc(Cl)ccc1Cl	112731858	DHQYOPIKTSWKBF-UHFFFAOYSA-N	197.011	3.931	0	40	AHAB	
Cc1ccc(/C=C\c2ccccn2)cc1	5011997	HRBZKIXCQILVSA-KTKRTIGZSA-N	195.265	3.560	0	40	AHAB	
CC(C)CCN[C@@H](C)C1CCCCC1	37199832	PFOYSFOMMGILBG-LBPRGKRZSA-N	197.366	3.591	0	40	AHAB	
c1cc2c(cnc3ccsc32)s1	481021	RZCSPUKVPNZXPV-UHFFFAOYSA-N	191.280	3.511	0	40	AHAB	
CC[C@@H](C)CCC=C(C)C	1592367	WQNLWKDARWVSKE-SNVBAGLBSA-N	140.270	3.779	0	40	AHAB	
COc1cc(Cl)c2ccccc2c1	71256820	LJHLBVBZMDGPMO-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
CC(C)[C@H](C)Nc1ccccc1Cl	19942665	OFJDRFXJTXZIMC-VIFPVBQESA-N	197.709	3.796	0	40	AHAB	
Clc1cnc2cc(Cl)ccc2c1	77291436	SLJNJMNYSNPHJE-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	in-vitro
CCC(=O)c1cccc(C(C)(C)C)c1	78286358	BIOHFUIKSPTLKA-UHFFFAOYSA-N	190.286	3.577	0	40	AHAB	
C=Cc1ccc2c(c1)Cc1ccccc1-2	80450950	QESYYRDPBSQZHZ-UHFFFAOYSA-N	192.261	3.901	0	40	AHAB	
CC(C)C(C)(C)[C@H]1CCC(=O)[C@@H](C)C1	2077784	FPDCOXAYRBJKJJ-QWRGUYRKSA-N	196.334	3.674	0	40	AHAB	biogenic
CC[C@H](C)C1CCCCC1	54962183	QTYARKOMFKRPSY-VIFPVBQESA-N	140.270	3.613	0	40	AHAB	
CC(C)=C(C)CC[C@H](C)C[C@@H](C)O	1868422	PUGUYWLKKDDOLW-CMPLNLGQSA-N	184.323	3.530	0	40	AHAB	
CC/C=C(CC)/C(CC)=C(\CC)CO	2032394	BCHLECDVAHFKKQ-GNDASISDSA-N	196.334	3.842	0	40	AHAB	
CCC1CCC(NC(CC)CC)CC1	19883750	LTEXBNBPLHAAMS-UHFFFAOYSA-N	197.366	3.733	0	40	AHAB	
CC1=Cc2c(C)ccc(C)c2CC1	90373813	MCCIPFZNKOCWDA-UHFFFAOYSA-N	172.271	3.653	0	40	AHAB	
CC(C)(C)/C=C/C=C/[C@@H](O)C(C)(C)C	95611646	XWBBMWOOEWPOST-YEFLIOATSA-N	196.334	3.552	0	40	AHAB	
CCCCCCC(C)(C)Cl	2507472	LOMDZDDDFXCCQF-UHFFFAOYSA-N	162.704	3.974	0	40	AHAB	
Cc1ccc2[nH]c3c(c2c1)CCCCC3	4336061	IXBWNBCZRRBLPX-UHFFFAOYSA-N	199.297	3.745	0	40	AHAB	
CC(C)[C@H](C)Nc1ccc(Cl)cc1	19921169	PWNCDEYFOBPDKT-VIFPVBQESA-N	197.709	3.796	0	40	AHAB	
O=C(O)CCCCCC1=CCCCC1	4403437	DYWZBQJZMJPHKD-UHFFFAOYSA-N	196.290	3.522	0	40	AHAB	
Cc1cc2ccccc2cc1Cl	71256734	YZMYXWNTNLVDIY-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CCCCC[Si](C)(C)C	195762267	SGLFWYWGTJDPPC-UHFFFAOYSA-N	144.334	3.515	0	40	AHAB	
COc1cccc2cccc(Cl)c12	71256668	QKBGHNRIARRWFE-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
C/C(Cl)=C\CSc1ccccc1	5004315	YQGCUHPBEMLLOK-VQHVLOKHSA-N	198.718	3.921	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1ccc(F)cc1	19978796	VIGJSXVZPBZQDF-NXEZZACHSA-N	195.281	3.672	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1cccc(C)c1	21519083	BDXKUGMJNFVJER-NWDGAFQWSA-N	191.318	3.842	0	40	AHAB	
Cc1cc(C)cc(CC(C)(C)C)c1	1027281	ILCKOOIACFJEEW-UHFFFAOYSA-N	176.303	3.892	0	40	AHAB	
CCCCSc1ccc(S)cc1	95731467	IAIFQYCINHEYAM-UHFFFAOYSA-N	198.356	3.868	0	40	AHAB	
Cc1cc(Cl)cc2c1NCC[C@H]2C	217607401	HMUIDUMUYVOAGL-SSDOTTSWSA-N	195.693	3.568	0	40	AHAB	
CCCCCSC1CCCC1	1700011	STHWWWFZOXANKN-UHFFFAOYSA-N	172.337	3.852	0	40	AHAB	
CC(C)NC1CCC(C(C)(C)C)CC1	7990648	GIWFAODVBQFQCT-UHFFFAOYSA-N	197.366	3.589	0	40	AHAB	
c1ccc(-c2ccc3cc[nH]c3c2)cc1	34099947	KVVBMAQSZVYTCW-UHFFFAOYSA-N	193.249	3.835	0	40	AHAB	in-vitro
CC/C=C\CCCCC	83316754	YCBSHDKATAPNIA-ALCCZGGFSA-N	126.243	3.533	0	40	AHAB	in-vitro
CC(=O)CC1(CC(C)C)CCCCC1	2145542	VLOKTCQPOMDLJM-UHFFFAOYSA-N	196.334	3.962	0	40	AHAB	
CCC(=O)c1cc(C)c(Cl)c(C)c1	95729617	GAXFTMINTMKYLF-UHFFFAOYSA-N	196.677	3.550	0	40	AHAB	
CC1(C)CC2(Cl)CCC1CC2	575424306	YJJBUOGGOAPRTD-UHFFFAOYSA-N	172.699	3.584	0	40	AHAB	
c1ccc2c(c1)CC[C@@H]1CCCC[C@H]21	71785243	KFGROPZLGDSAPK-JSGCOSHPSA-N	186.298	3.907	0	40	AHAB	
Clc1ccccc1NC1CCCC1	19942546	YPNXJBJCRHONQK-UHFFFAOYSA-N	195.693	3.695	0	40	AHAB	
S=c1ssc2ccccc12	1389774	MIGJSZGTNIFSCC-UHFFFAOYSA-N	184.310	3.692	0	40	AHAB	
COc1cccc(C2=CCCCC2)c1	1674685	MOLNOQQWGBHOLV-UHFFFAOYSA-N	188.270	3.653	0	40	AHAB	
CC[C@@H](C)Nc1cccc(Cl)c1	19772243	ZYRNXOGOYZGCHJ-MRVPVSSYSA-N	183.682	3.550	0	40	AHAB	
C/C=C\C[C@H](C)c1ccccc1	83333235	YVNCCKPQDDILKX-BYCRGOAPSA-N	160.260	3.756	0	40	AHAB	
Fc1cccc(-c2cccs2)c1	16947487	NNSBUYUEZGMSGR-UHFFFAOYSA-N	178.231	3.554	0	40	AHAB	in-vitro
S=c1sc2ccsc2s1	1272335	JSQDAIJLARMFIR-UHFFFAOYSA-N	190.339	3.754	0	40	AHAB	in-vitro
Cc1cc(-c2ccccc2C)ccc1N	1720653	HSQVHYANHDSFFI-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	in-vitro
CCCCC/C=C\C[C@H]1CCCC1=O	44709913	QHEUOYOHVATZEB-DGMVEKRQSA-N	194.318	3.882	0	40	AHAB	
CC(C)CCCCC[C@@H]1CCCCN1	394876481	XFCHPONVSOYXKH-CYBMUJFWSA-N	197.366	3.735	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1ccc(F)cc1	19978808	VIGJSXVZPBZQDF-UWVGGRQHSA-N	195.281	3.672	0	40	AHAB	
CC(C)CNc1ccc2ccccc2c1	34528541	YGBYFDPEECMAJJ-UHFFFAOYSA-N	199.297	3.908	0	40	AHAB	
CCC(/C=C/C=C(C)C)CC	219415487	KEGJLMMNZJGSPB-VQHVLOKHSA-N	152.281	3.945	0	40	AHAB	
CCCC[C@H](C)CC(C)C	82058527	IXAVTTRPEXFVSX-JTQLQIEISA-N	142.286	3.859	0	40	AHAB	
C[C@@H]1CCc2c(ccc3ccccc23)C1	1600591	QGZUTWFVLDARHH-LLVKDONJSA-N	196.293	3.965	0	40	AHAB	
CCC(CC)Nc1cc(C)ccc1F	20471752	PNMKZBQABKAKEN-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
CCSc1ccc(Cl)s1	95729678	IOOMYBUNNSVHGQ-UHFFFAOYSA-N	178.709	3.514	0	40	AHAB	
CCC[C@H](C)Nc1cc(F)ccc1F	19907923	UFGATQFMNHOAFW-QMMMGPOBSA-N	199.244	3.565	0	40	AHAB	
c1cc(-c2ccc(C3CC3)cc2)ccn1	1239610464	IPVCUHKJUNGFII-UHFFFAOYSA-N	195.265	3.626	0	40	AHAB	
Cc1ccc2ccc(Cl)c(C)c2n1	32099608	FXDITTUYSNDPFH-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCC(C)(CC)c1ccccc1	78062244	HZZKTLLPQSFICU-UHFFFAOYSA-N	162.276	3.764	0	40	AHAB	
CCC1(CC)C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100275914	QWQMAINGVKHIQJ-CYDGBPFRSA-N	188.314	3.801	0	40	AHAB	
CCCCC[C@@H](CC)[C@@H](CC)CO	1716856	DRWVNGLGSWMTLE-NEPJUHHUSA-N	186.339	3.611	0	40	AHAB	
CC[C@@H](C)Nc1cc(C)ccc1C	5139966	CYYDUHXFEIQMAF-LLVKDONJSA-N	177.291	3.514	0	40	AHAB	
CC[C@H](Nc1cccc(F)c1)C(C)C	37202653	SNIVPJPTMJDUBZ-LBPRGKRZSA-N	195.281	3.672	0	40	AHAB	
Clc1cccc(C2CC2)c1Cl	115720013	MQMPCFIJIAHGHX-UHFFFAOYSA-N	187.069	3.871	0	40	AHAB	
CCCCCC(C)=C(C)C	2528341	ZFMOZNIUEPVNCV-UHFFFAOYSA-N	140.270	3.923	0	40	AHAB	
Clc1ccc(Cl)c2cnccc12	19721619	MIYJUWWLNPMRCD-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
CC[C@H](C)Nc1ccc(C)cc1C	19772200	ICFHUKRMOGXVPB-NSHDSACASA-N	177.291	3.514	0	40	AHAB	
CC(C)c1cc(N)cc(C(C)C)c1	39394588	HGOAOVKVNRTSSQ-UHFFFAOYSA-N	177.291	3.516	0	40	AHAB	
CCCCC[C@H](C)C(C)C	2564104	YPMNDMUOGQJCLW-JTQLQIEISA-N	142.286	3.859	0	40	AHAB	
Cc1ccc(F)cc1N[C@H](C)C(C)C	19953518	QERICFSUFVZNHD-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
Cc1cccc(N[C@H](C)C(C)C)c1C	19964299	RHNXIMJGILVYES-GFCCVEGCSA-N	191.318	3.760	0	40	AHAB	
CC[C@@H](C)Nc1ccc(SC)cc1	19906478	CFYXUFHPVIHIEY-SECBINFHSA-N	195.331	3.619	0	40	AHAB	
CCC[C@@H](C)Nc1cc(F)cc(F)c1	19962026	WFYNVCRGKWFBBO-MRVPVSSYSA-N	199.244	3.565	0	40	AHAB	
CCCCSc1ccccc1	1675690	JETFNRIIPBNRAT-UHFFFAOYSA-N	166.289	3.579	0	40	AHAB	
CC[C@H](C)CCC=C(C)C	2038145	WQNLWKDARWVSKE-JTQLQIEISA-N	140.270	3.779	0	40	AHAB	
CC(C)[C@@H](C)N[C@@H](C)C1CCCCC1	37249686	NEDZTSCCVFWNMA-NEPJUHHUSA-N	197.366	3.589	0	40	AHAB	
CCC(/C=C\C=C(C)C)CC	95611641	KEGJLMMNZJGSPB-CLFYSBASSA-N	152.281	3.945	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1ccccc1C	20550986	APYZKJXTKNWOTH-PWSUYJOCSA-N	191.318	3.842	0	40	AHAB	
Cc1cc(N[C@@H](C)C(C)C)ccc1F	61117542	MDXUIWYLKBPRJL-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
Cc1ccc(N(C)c2ccccc2)cc1	38974059	ULSJAOPJTJDYGP-UHFFFAOYSA-N	197.281	3.763	0	40	AHAB	
CC[C@@H]1CC[C@@H]2CCCC[C@@H]21	90415632	UFNZMDCZLZUHRJ-OUAUKWLOSA-N	152.281	3.613	0	40	AHAB	
CC(C)=C1[C@H]2CC[C@H](C2)C1(C)C	95611681	IIPLFSBYBAEAPS-VHSXEESVSA-N	164.292	3.779	0	40	AHAB	
CC(C)C(c1ccc(N)cc1)C(C)C	575422936	KJSPXEWHRFVYPR-UHFFFAOYSA-N	191.318	3.664	0	40	AHAB	
CC[C@H](C)[C@@H](C)[C@H](C)C(C)C	248257497	LGUFKOOYNDNVNP-HBNTYKKESA-N	156.313	3.961	0	40	AHAB	
Cc1ccc2cc(C(C)(C)C)[nH]c2c1	25336330	ZNMVKXJAUKMBIZ-UHFFFAOYSA-N	187.286	3.774	0	40	AHAB	
CCCCOc1ccc(SC)cc1	79637231	BWIWATMASUZTNZ-UHFFFAOYSA-N	196.315	3.587	0	40	AHAB	
CCCC[C@H]1CC[C@H](C)C1	95864423	AZIMTRHQTPSRKY-UWVGGRQHSA-N	140.270	3.613	0	40	AHAB	
C[C@H]1CCCC[C@H]1Nc1ccccc1	7277333	NPULSXAGHNCZTP-WCQYABFASA-N	189.302	3.677	0	40	AHAB	
OCC1CCCCCCCCCC1	1575609	XSFJMMWTLXMXTK-UHFFFAOYSA-N	184.323	3.510	0	40	AHAB	
CCCCCc1cc2ccccc2[nH]1	2571488	UBXDOZCGGFBQQQ-UHFFFAOYSA-N	187.286	3.901	0	40	AHAB	
CC(C)C(=O)c1ccc2ccccc2c1	40936041	OCZYIFMCWNRVOW-UHFFFAOYSA-N	198.265	3.679	0	40	AHAB	
CC(C)=C1[C@@H]2CC[C@H](C2)C1(C)C	100644948	IIPLFSBYBAEAPS-NXEZZACHSA-N	164.292	3.779	0	40	AHAB	
Cc1csc2cccc(Cl)c12	118007971	WHLYALANBFCPKU-UHFFFAOYSA-N	182.675	3.863	0	40	AHAB	
CCCCC(=O)c1cc(C)cc(C)c1	86314988	ZCVIIFAZCOQMCU-UHFFFAOYSA-N	190.286	3.676	0	40	AHAB	
CC1CCC(=C(Cl)Cl)CC1	104836649	VMFHGLOHOMYZME-UHFFFAOYSA-N	179.090	3.886	0	40	AHAB	
CCCCCC(O)(CCC)CCC	1587727	ZDJAZVHAAWHYCP-UHFFFAOYSA-N	186.339	3.898	0	40	AHAB	
O=C(O)CCCCCCCCC1CC1	12153157	YVSYMQVXJYGAJL-UHFFFAOYSA-N	198.306	3.602	0	40	AHAB	
CCC(CC)Nc1cc(F)cc(F)c1	19961873	DHUZIFBMTDUSSL-UHFFFAOYSA-N	199.244	3.565	0	40	AHAB	
ClC1(Cl)[C@@H]2CCCCCC[C@H]21	164121	PAGIOBTVNAWNLN-HTQZYQBOSA-N	193.117	3.761	0	40	AHAB	
CCc1cccc(N[C@H](C)C(C)C)c1	19962206	MGOZCYJJDDOFSA-LLVKDONJSA-N	191.318	3.705	0	40	AHAB	
CCC[C@@H](C)Nc1ccccc1C	19965114	ZOAYXPRDSRHGOT-LLVKDONJSA-N	177.291	3.596	0	40	AHAB	
CC(C)(C)c1ccccc1-n1cccc1	70205220	GBQQCWRWBNTEHA-UHFFFAOYSA-N	199.297	3.775	0	40	AHAB	
Cc1cccc(N[C@@H](C)CC(C)C)c1	19877110	DPSASVOYQQNBDE-LBPRGKRZSA-N	191.318	3.842	0	40	AHAB	
ClC1(Cl)[C@H]2C=CCCCC[C@@H]21	1720716	LARKDHBCEGKWAJ-YUMQZZPRSA-N	191.101	3.537	0	40	AHAB	
CC/C=C(CC)\C(CC)=C(\CC)CO	17059277	BCHLECDVAHFKKQ-KBMMCUQCSA-N	196.334	3.842	0	40	AHAB	
CCCC[C@@H](CC)C(C)C	79227487	NKMJCVVUYDKHAV-SNVBAGLBSA-N	142.286	3.859	0	40	AHAB	
Cc1ccc2oc3ccccc3c2c1	4798731	VTKMFJSESAHMLR-UHFFFAOYSA-N	182.222	3.894	0	40	AHAB	
COc1ccccc1-c1ccccc1C	3124975	YDOGLCXULALGJP-UHFFFAOYSA-N	198.265	3.671	0	40	AHAB	
CC(C)(C)c1cccc2scnc12	89195219	BCQYBIYRTAUUNJ-UHFFFAOYSA-N	191.299	3.594	0	40	AHAB	
CC(C)C[C@H](C)Nc1cccc(F)c1	19920683	BANKFENRRRMERG-JTQLQIEISA-N	195.281	3.672	0	40	AHAB	
Cc1ccccc1-c1ccsc1	4299221	BLOQYUAGZVRGLZ-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
Cc1cc2c3ccccc3ccc2n1C	21982740	ARTYIXTWUDPVQF-UHFFFAOYSA-N	195.265	3.640	0	40	AHAB	
Cc1ccc(C=C2CCCC2)cc1	68564789	TXCZXPBMCCVWRU-UHFFFAOYSA-N	172.271	3.952	0	40	AHAB	
CC1=C[C@@H]2CC[C@H]1c1ccccc12	71785793	GVAVPDJCGOZHKU-WDEREUQCSA-N	170.255	3.608	0	40	AHAB	
Cc1ccc(C(=O)C(C)(C)C)c(C)c1	1748859	MVLBAIKXOSEZDJ-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
C=C/C=C/C=C\CCCCC	59727266	JQQDKNVOSLONRS-STRRHFTISA-N	150.265	3.865	0	40	AHAB	endogenous,in-man
C/C(=C/c1ccccc1)c1ccncc1	1672906	RSKRXANPEHDBRN-QXMHVHEDSA-N	195.265	3.642	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1ccc(C)cc1	21011987	UHRLMHZPLPIFCG-RYUDHWBXSA-N	191.318	3.842	0	40	AHAB	
CC(C)Cc1cccc2c1CCCC2	104334519	SCVJXLBUIXMLNA-UHFFFAOYSA-N	188.314	3.764	0	40	AHAB	
CC1CCC(C2CCC(=O)CC2)CC1	21989190	RHUNWKYRWMYYMP-UHFFFAOYSA-N	194.318	3.572	0	40	AHAB	
C1CCCCCCCC1	90755237	GPTJTTCOVDDHER-UHFFFAOYSA-N	126.243	3.511	0	40	AHAB	
CCC[C@H](C)Nc1cc(F)ccc1C	19953769	QOKGZFWQIYIUBJ-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
Oc1ccc(CC2CCCCC2)cc1	95721683	YCSVMCYCFDEOMM-UHFFFAOYSA-N	190.286	3.515	0	40	AHAB	
CCCCCC[C@@H](O)C1CCCC1	2077724	INYVLTJGOFRLEA-GFCCVEGCSA-N	184.323	3.508	0	40	AHAB	
C[C@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)O1	4026370	DMDUUBPBJUFSCD-LOWVWBTDSA-N	196.334	3.770	0	40	AHAB	
Cc1ccc2c(Cl)cccc2c1	71256835	FHFPPKHKJRUBMW-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
C[C@@H]1CCC[C@H](c2ccccc2)C1	1601476	UXXPWMSRTKKHNF-YPMHNXCESA-N	174.287	3.980	0	40	AHAB	in-vitro
CCCCCC[C@@H](O)CCCCC	2029799	LRBBIFXICMMTOW-LBPRGKRZSA-N	186.339	3.898	0	40	AHAB	
CCN(CC)c1ccc2ccccc2c1	2173418	FGFMOJODEQZXPR-UHFFFAOYSA-N	199.297	3.686	0	40	AHAB	
C1=C[C@H]2CC[C@H]1C[C@H]2c1ccccc1	104084101	NRRAOAIQRGVJTN-UBHSHLNASA-N	184.282	3.756	0	40	AHAB	
Cc1ccc(Cl)c(C(F)F)c1F	66323206	QXPQDJLUZSMPAQ-UHFFFAOYSA-N	194.583	3.725	0	40	AHAB	
CC[C@@H](C)C[C@@H](C)c1ccncc1	13162899	BRWUWBGPDGUHNG-GHMZBOCLSA-N	177.291	3.621	0	40	AHAB	
Fc1ccccc1-c1cccs1	16947490	GKWFSGWLAWEBKN-UHFFFAOYSA-N	178.231	3.554	0	40	AHAB	in-vitro
C[C@H]1C[C@H](c2ccccc2)CCS1	1226854	BTNDCHWOHKVDLC-CMPLNLGQSA-N	192.327	3.686	0	40	AHAB	
CCC[C@H](C)Nc1cccc(C)c1C	19964347	PMAMMGOHICVXQO-NSHDSACASA-N	191.318	3.904	0	40	AHAB	
c1ccc(C[C@@H]2Cc3ccccc32)cc1	68568758	LDEIYCPECLTJCR-CQSZACIVSA-N	194.277	3.569	0	40	AHAB	
C1=C[C@H](c2ccccc2)CCC1	3075450	MUSXBUOOSTWNCY-LBPRGKRZSA-N	158.244	3.510	0	40	AHAB	
CC1CCC(Nc2ccccc2)CC1	19772135	RMESAZIBTOVBJC-UHFFFAOYSA-N	189.302	3.677	0	40	AHAB	
Cc1nc2ccccc2c(C)c1Cl	38220839	USXXZYDSSGFXFF-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
Cc1cc(C)cc(NC2CCCC2)c1	19952582	ORKRKWXIDRZJRS-UHFFFAOYSA-N	189.302	3.658	0	40	AHAB	
CCC(CC)Nc1cccc(F)c1C	43319506	HMIDGBZIKROSSL-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
Cc1ccc(C)c(-c2ccccc2)c1	2566823	ASHRVEUMINIGNW-UHFFFAOYSA-N	182.266	3.970	0	40	AHAB	in-vitro
CCCCCC[C@H](C)OC(C)=S	228974577	QEJBBWHKEMUZSU-VIFPVBQESA-N	188.336	3.709	0	40	AHAB	
Cc1nc2ccccc2c(Cl)c1C	1671645	KQXLLCFFOGCXJH-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	in-vitro
Cc1cc(C(C)(C)C)cc(C)c1C	2584498	ZQVJKYPEIPJEIP-UHFFFAOYSA-N	176.303	3.909	0	40	AHAB	
CC(C)CC[C@@H](C)c1ccncc1	5421241	APMKBQGHOCVLTI-LLVKDONJSA-N	177.291	3.621	0	40	AHAB	
CCC(C)(C)C(=O)c1ccc(C)cc1	2514176	MKMWDDZSCAQSOQ-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CCCCc1cc2ccccc2[nH]1	81174667	CLYFXKBQNAQDOJ-UHFFFAOYSA-N	173.259	3.511	0	40	AHAB	
CCC[C@H](C)Nc1cc(F)cc(F)c1	19962028	WFYNVCRGKWFBBO-QMMMGPOBSA-N	199.244	3.565	0	40	AHAB	
Cc1[nH]c2c(C(F)F)cccc2c1C	575629350	RSEASOPNBCWADV-UHFFFAOYSA-N	195.212	3.722	0	40	AHAB	
Fc1ccc2[nH]cc(C3CCC3)c2c1	98213769	HPKSQOVVWPRNGI-UHFFFAOYSA-N	189.233	3.575	0	40	AHAB	
Oc1ccccc1/C=C/c1ccccc1	2530754	AYPZAZPOYROADP-ZHACJKMWSA-N	196.249	3.563	0	40	AHAB	
Cc1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	3958182	KPOGTYJRJVJPBN-SNVBAGLBSA-N	199.297	3.601	0	40	AHAB	
Cc1cccc(N[C@H](C)CC(C)C)c1	19877108	DPSASVOYQQNBDE-GFCCVEGCSA-N	191.318	3.842	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1ccc(F)cc1	19978799	VIGJSXVZPBZQDF-VHSXEESVSA-N	195.281	3.672	0	40	AHAB	
c1ccc2c(c1)CC[C@@H]1CCCC[C@@H]21	71785245	KFGROPZLGDSAPK-GXTWGEPZSA-N	186.298	3.907	0	40	AHAB	
CC(C)c1cccc(C(C)(C)C)n1	1680695	UOGIEYUXHMMMSS-UHFFFAOYSA-N	177.291	3.503	0	40	AHAB	
Cc1ccc2c(c1C)C[C@@H](C(C)C)C2	2046199	IWRGPGSGFJEHPQ-ZDUSSCGKSA-N	188.314	3.674	0	40	AHAB	
CC(C)c1ccccc1C(C)C	2034691	OKIRBHVFJGXOIS-UHFFFAOYSA-N	162.276	3.933	0	40	AHAB	
CCC1=Cc2cccc(Cl)c2C1	71241975	QBWFKUHFFIDVTA-UHFFFAOYSA-N	178.662	3.690	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1cccc(C)c1	21519085	BDXKUGMJNFVJER-RYUDHWBXSA-N	191.318	3.842	0	40	AHAB	
FC(F)c1ccc2ccccc2c1	59281901	ZVBIWWNNFYJULG-UHFFFAOYSA-N	178.181	3.777	0	40	AHAB	
c1ccc2c(c1)CC[C@H]1CCCC[C@@H]21	71785244	KFGROPZLGDSAPK-TZMCWYRMSA-N	186.298	3.907	0	40	AHAB	
FC1(F)CCCC[C@@H]1c1ccccc1	72265630	NDVHJNSTZPHZIN-LLVKDONJSA-N	196.240	3.980	0	40	AHAB	
CC(C)Cc1c[nH]c2ccc(F)cc12	96029508	GKISFOZHHMIAGR-UHFFFAOYSA-N	191.249	3.506	0	40	AHAB	
CC[C@H](C)C(C)[C@@H](C)CC	71789896	LJIIBBYARMPSMT-IUCAKERBSA-N	142.286	3.715	0	40	AHAB	
CCCCC(=O)c1cc(C)cc(F)c1	86693070	LXUOALZGXLEOQL-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
CC1=C[C@@H]2[C@@H]3C=C[C@H](c4ccccc43)[C@H]12	101036360	WBOCXLAEZXUHRP-TUVASFSCSA-N	194.277	3.630	0	40	AHAB	
Cc1cc(C2CC2)ccc1Cl	79720027	BZFDAICEJDSRGT-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
Cc1ccc2c(c1C)CCCC2(C)C	85925372	FXJRXZWVNPHANR-UHFFFAOYSA-N	188.314	3.917	0	40	AHAB	biogenic
CCCCc1ccc(C2CC2)cc1	223273770	XSQYUYGULJQCEQ-UHFFFAOYSA-N	174.287	3.907	0	40	AHAB	
CCCC1CCC(NCC(C)C)CC1	19233166	UXMDXNVATPMQLS-UHFFFAOYSA-N	197.366	3.591	0	40	AHAB	
FC(F)(F)c1cccc(C2CC2)c1	84238504	KJSFTGFIIHDZSK-UHFFFAOYSA-N	186.176	3.583	0	40	AHAB	
C[C@H]1CC(C)(C)Nc2ccc(F)cc21	196653605	KYJMCSGXJLHJBD-QMMMGPOBSA-N	193.265	3.523	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1ccccc1	20085426	NFANETBZFZGEAP-MNOVXSKESA-N	177.291	3.533	0	40	AHAB	
Cc1cc2ccc(=S)[nH]c2cc1C	72207213	JVDLMOODDHFMJF-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
CCc1cccc(C(C)(C)C)c1	2528264	MUJPTTGNHRHIPH-UHFFFAOYSA-N	162.276	3.547	0	40	AHAB	in-vitro
C=C=C(CCCCCC)[C@H](O)CCC	3851356	SJWFDKIKUGOGTO-CYBMUJFWSA-N	196.334	3.829	0	40	AHAB	
Cc1ccc(C2CC2)c(Cl)c1	204458360	BIBPEAQBJRKUIB-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
CC(C)=C(C)CC[C@H](C)C[C@H](C)O	1868425	PUGUYWLKKDDOLW-JQWIXIFHSA-N	184.323	3.530	0	40	AHAB	
CCCCCC[C@H](O)CCCCC	2029798	LRBBIFXICMMTOW-GFCCVEGCSA-N	186.339	3.898	0	40	AHAB	
Cc1ccc2c(c1C)N[C@H](C)C[C@H]2C	1241945	WIDSWFNCHJKVGT-NXEZZACHSA-N	189.302	3.611	0	40	AHAB	aggregator
c1ccc2nc3c(cc2c1)CCCCC3	4051026	QPDYCRJIHVDOAD-UHFFFAOYSA-N	197.281	3.504	0	40	AHAB	
C(=C\c1ccccc1)\Nc1ccccc1	104153138	SBRDEWUKACUNPY-QXMHVHEDSA-N	195.265	3.769	0	40	AHAB	
O=Cc1cc(C2CCCCC2)cs1	40449061	SVPYFNBLYDLZQR-UHFFFAOYSA-N	194.299	3.608	0	40	AHAB	
CCCCC[C@@](C)(Cl)CC	91365448	XQAIFGVUAZKVJB-VIFPVBQESA-N	162.704	3.974	0	40	AHAB	
CC(C)=C/C=C\c1ccc(F)cc1	95611683	PFXFUSANWUNZGZ-HYXAFXHYSA-N	176.234	3.805	0	40	AHAB	
Cc1ccc(NCC(C)(C)C)cc1C	41051112	DMIPGCRCMNTBLQ-UHFFFAOYSA-N	191.318	3.761	0	40	AHAB	
CC(C)[C@@H]1CC[C@H]2CCCC[C@H]12	104356359	SOIUUNQFCZTPRO-WOPDTQHZSA-N	166.308	3.859	0	40	AHAB	
CC(C)CC(=O)c1ccc(Cl)cc1	32009434	SCNNXOZSXWBSSI-UHFFFAOYSA-N	196.677	3.569	0	40	AHAB	in-vitro
Cc1cccc(C)c1NC(C)(C)C	38212635	KMESIPKMPAFFOH-UHFFFAOYSA-N	177.291	3.514	0	40	AHAB	
CCCCC(C)=C(C)C	2564090	PTUNZAOKLBTUBF-UHFFFAOYSA-N	126.243	3.533	0	40	AHAB	
Cc1ccc(C(=O)CC(C)(C)C)s1	36942602	JGAIGOCNKZXXSV-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
CCCC[C@H](C)[C@H](C)CC	90425809	QQCWGAMGBCGAQJ-ZJUUUORDSA-N	142.286	3.859	0	40	AHAB	
C[C@@H]1Cc2ccccc2C(C)(C)C1	2528290	VULJSGSVMVSVRB-SNVBAGLBSA-N	174.287	3.547	0	40	AHAB	
Fc1cccc(NC2CCCCC2)c1	19772288	SMFLBUAKPLUQTI-UHFFFAOYSA-N	193.265	3.570	0	40	AHAB	
Cc1ccccc1-c1cccs1	16945847	MXPZKSOVGFZLSQ-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
CC(C)=C1[C@H]2CC[C@@H](C2)C1(C)C	100644946	IIPLFSBYBAEAPS-UWVGGRQHSA-N	164.292	3.779	0	40	AHAB	
CC(C)C[C@H](C)N[C@H]1CCCC[C@H]1C	37021603	NZJMGZFJVHZZBI-AGIUHOORSA-N	197.366	3.589	0	40	AHAB	
Cc1cccc2[nH]c(C(C)(C)C)cc12	25336333	CAWMRDGUUBKNRS-UHFFFAOYSA-N	187.286	3.774	0	40	AHAB	in-vitro
Clc1ccc2c(c1)CCCC=C2	71259677	UDHWFZCQJCCCAO-UHFFFAOYSA-N	178.662	3.690	0	40	AHAB	
CC(C)Cc1c[nH]c2cc(F)ccc12	98213768	QLXRBGLNTHVBOK-UHFFFAOYSA-N	191.249	3.506	0	40	AHAB	
FC(F)c1ccc(Cl)c(Cl)c1	112731862	KREIQWZRXXJZIV-UHFFFAOYSA-N	197.011	3.931	0	40	AHAB	
CC(C)CCCC(C)(C)Cl	2556008	NJWHTGOVVVUUSI-UHFFFAOYSA-N	162.704	3.830	0	40	AHAB	
CC(F)(F)c1ccc(F)c(Cl)c1	66330523	WSIOCJKZOIPXEE-UHFFFAOYSA-N	194.583	3.591	0	40	AHAB	
ClC1(Cl)[C@H]2CCCCCC[C@@H]21	164124	PAGIOBTVNAWNLN-YUMQZZPRSA-N	193.117	3.761	0	40	AHAB	
CC(C)[C@@H](CC1CCCCC1)[C@H](C)O	1656092	KAWRUXUBXNHJBP-WCQYABFASA-N	198.350	3.610	0	40	AHAB	
CCN[C@@H](C)c1cccc2ccccc12	19808026	WPUUEARORQAEAU-NSHDSACASA-N	199.297	3.510	0	40	AHAB	
CCc1ccc(N[C@H](C)C(C)C)cc1	19955359	QZHBKLCLEGXXQX-LLVKDONJSA-N	191.318	3.705	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1ccccc1F	20018926	VPLRWOJOKQPZQH-ZJUUUORDSA-N	195.281	3.672	0	40	AHAB	
CCC[C@@H](O)c1ccc(C(C)C)cc1	32008601	MNJZFXYBDXXDBR-CYBMUJFWSA-N	192.302	3.644	0	40	AHAB	
CCC1CCC(N[C@@H](C)C(C)C)CC1	20306223	OOFIEEKDMCFOOO-HIFPTAJRSA-N	197.366	3.589	0	40	AHAB	
CC[C@H](C)[C@@H](C)[C@@H](C)C(C)C	49946768	LGUFKOOYNDNVNP-GARJFASQSA-N	156.313	3.961	0	40	AHAB	
COc1ccccc1C1=CCCCC1	4918165	QDEHJTCYJGEWND-UHFFFAOYSA-N	188.270	3.653	0	40	AHAB	
Cc1ccc(C)c(N[C@@H](C)C(C)C)c1	19964634	KUEMNRMBJDZOHH-LBPRGKRZSA-N	191.318	3.760	0	40	AHAB	
CCSc1ccc(C)c(Cl)c1	95729726	UERFQKNJDKAHOM-UHFFFAOYSA-N	186.707	3.760	0	40	AHAB	
CCCC(=O)c1c(C)cccc1Cl	306767197	XSNSSSRWUVCNIU-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
Cc1cccc(N(C(C)C)C(C)C)c1	57217740	SFTBLNXWRAQUHE-UHFFFAOYSA-N	191.318	3.618	0	40	AHAB	in-vitro
Cc1ccc(C(=O)CC(C)(C)C)cc1	2514134	SNOIQCMDEUVLSY-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CCCC[C@@H](C)[C@@H](C)CC	90425803	QQCWGAMGBCGAQJ-VHSXEESVSA-N	142.286	3.859	0	40	AHAB	
Cc1cccc2scc(Cl)c12	34364013	XLRUUTMTDMIIBH-UHFFFAOYSA-N	182.675	3.863	0	40	AHAB	
CC(C)C[C@H](C)N[C@H]1CCCC[C@@H]1C	19945272	NZJMGZFJVHZZBI-AVGNSLFASA-N	197.366	3.589	0	40	AHAB	
CCCCNC1CCC(CCC)CC1	21012088	VBFXNLNFXMRHTM-UHFFFAOYSA-N	197.366	3.735	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1cccc(C)c1	21519084	BDXKUGMJNFVJER-NEPJUHHUSA-N	191.318	3.842	0	40	AHAB	
CCC[C@@H](C)C(=O)c1sccc1C	42728633	VFHDJKSOQPZZAI-MRVPVSSYSA-N	196.315	3.675	0	40	AHAB	
Cc1cnc2cccc(C)c2c1Cl	1555244	PZMOHUYOINBHRV-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CC(C)CNc1ccc(C(C)C)cc1	21042795	TZHXMKLJHZMZDT-UHFFFAOYSA-N	191.318	3.878	0	40	AHAB	
Cc1cc(C)cc(NCC(C)(C)C)c1	34638583	YQBVLTNHFGVPBB-UHFFFAOYSA-N	191.318	3.761	0	40	AHAB	
C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)O1	4026371	DMDUUBPBJUFSCD-MDZLAQPJSA-N	196.334	3.770	0	40	AHAB	biogenic
CCCCCC(=O)c1cccc(F)c1	53762988	UQWUGYNIYKLLDF-UHFFFAOYSA-N	194.249	3.589	0	40	AHAB	
CCCCC(=O)c1ccc(C)cc1F	107767391	NOZUORCLFYAVPN-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
Cc1ccc(-c2ccsc2)cc1F	2392376	JMTPTEFRKJZQDA-UHFFFAOYSA-N	192.258	3.863	0	40	AHAB	
CCCCC(=O)c1ccccc1CC	95916910	DEYFMRGIBUTEHP-UHFFFAOYSA-N	190.286	3.622	0	40	AHAB	
Cc1cccc2ccc(Cl)cc12	71256893	QVDGCFTUMWCSDK-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CSc1ccc(CC(C)C)cc1	95729855	LIZQAXAKTVZLOO-UHFFFAOYSA-N	180.316	3.607	0	40	AHAB	
CC1(c2ccccc2)CCCCC1	1685158	RATMDIXKNCIQOD-UHFFFAOYSA-N	174.287	3.908	0	40	AHAB	
CCC[C@H](C)C(=O)c1cccc(C)c1	167774436	CNCWOBZBQVMVRC-NSHDSACASA-N	190.286	3.614	0	40	AHAB	
CC[C@H](C)Nc1ccccc1Cl	19772255	MMJURJKNRQRTMU-QMMMGPOBSA-N	183.682	3.550	0	40	AHAB	
CC[C@H](C)N[C@@H](CC)c1ccccc1	19882014	RIALDHSIJVEYHS-AAEUAGOBSA-N	191.318	3.526	0	40	AHAB	
CC(C)(C)c1cccc2cccnc12	33606572	OQKVXNPHJMUXOZ-UHFFFAOYSA-N	185.270	3.532	0	40	AHAB	
Cc1csc2cc(Cl)ccc12	44564062	RUSTZXQYPNFIRQ-UHFFFAOYSA-N	182.675	3.863	0	40	AHAB	
CCCCCNC1CCC(CC)CC1	21049938	WSAMAPWVNQRIIL-UHFFFAOYSA-N	197.366	3.735	0	40	AHAB	
COc1ccccc1C1CCCCC1	1680754	CMMWEZJMZPQGJL-UHFFFAOYSA-N	190.286	3.743	0	40	AHAB	
CC(C)=CC[C@@H](C)c1ccncc1	8654899	KHXLEVFGYBNMBE-LLVKDONJSA-N	175.275	3.541	0	40	AHAB	
CC(C)CSc1ccc(S)cc1	95731653	GYEPOCYSTQARPG-UHFFFAOYSA-N	198.356	3.723	0	40	AHAB	
C=Cc1cc(Cl)ccc1Cl	1577267	IZMZREOTRMMCCB-UHFFFAOYSA-N	173.042	3.636	0	40	AHAB	
CO[C@@H]1CCCC[C@@H]1C1CCCCC1	1589913	JCXXNBHNIXJAIA-CHWSQXEVSA-N	196.334	3.772	0	40	AHAB	
CCCC(=O)c1cccc(C)c1Cl	167744219	AGKLYURJSFWDFJ-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CC(C)=C1[C@H]2C=C[C@@H]1c1ccccc12	57988455	RRINDAPCHOTJQK-BETUJISGSA-N	182.266	3.774	0	40	AHAB	
CCCOc1ccc(SC)cc1C	95732932	VUHJRLDRSQMVIS-UHFFFAOYSA-N	196.315	3.506	0	40	AHAB	
O=C(c1cccs1)C1CCCCC1	139347	QOIUOTZUUAADJI-UHFFFAOYSA-N	194.299	3.511	0	40	AHAB	
CC[C@@H](C)C[C@H](C)c1ccncc1	13162894	BRWUWBGPDGUHNG-MNOVXSKESA-N	177.291	3.621	0	40	AHAB	
C[Si](C)(C)Cc1ccccc1Cl	169833383	GIMVLEPTMQRSSG-UHFFFAOYSA-N	198.769	3.760	0	40	AHAB	
CCCCCCC[C@H](C)C(C)=O	101104847	FDWHLPGJOOGJDD-JTQLQIEISA-N	170.296	3.572	0	40	AHAB	
Cc1ccc(-c2ccccc2)c(F)c1	64220276	ISXHZIQXRZTNKT-UHFFFAOYSA-N	186.229	3.801	0	40	AHAB	in-vitro
CCCCCC(=O)c1cccs1	16637831	CVDZQNUYYOLFOO-UHFFFAOYSA-N	182.288	3.511	0	40	AHAB	
CC[C@H](C)[C@H](C)NC1CCCCCC1	20003468	NAXSPOFMBQJUSC-RYUDHWBXSA-N	197.366	3.733	0	40	AHAB	
FC1(F)CCC(c2ccccc2)CC1	77011862	VUYLYWFVRSMIQZ-UHFFFAOYSA-N	196.240	3.980	0	40	AHAB	
CC(=O)c1ccc(C2CCCC2)cc1	2572903	IMWJRKGCUCMFMP-UHFFFAOYSA-N	188.270	3.547	0	40	AHAB	
CCOc1ccccc1[C@@H]1C=CCC1	3204575	OTVNHJGQYSRGDK-LLVKDONJSA-N	188.270	3.519	0	40	AHAB	
CC(=O)C/C=C(/C)CCC=C(C)C	16971183	OJERVTGBPHDZJG-FLIBITNWSA-N	180.291	3.658	0	40	AHAB	
Cc1ccc(N[C@H](C)C(C)C)cc1F	19955998	WHJQKPMDUFWFHQ-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
CC(C)=C1[C@@H]2CC[C@@H]1c1ccccc12	100349943	LKPODQYMUXPGQW-CHWSQXEVSA-N	184.282	3.998	0	40	AHAB	
Cc1csc(-c2ccccc2)c1	2557579	HDHULNAHLSPUMN-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
CC(C)CC(C)CC(C)C	2563392	YNLBBDHDNIXQNL-UHFFFAOYSA-N	142.286	3.715	0	40	AHAB	
Cc1cc(C)c2c3c([nH]c2c1)CCCC3	1462460	MUECDLDPZVRWFX-UHFFFAOYSA-N	199.297	3.664	0	40	AHAB	
CC(C)=C(C)CC[C@@H](C)C[C@@H](C)O	1868424	PUGUYWLKKDDOLW-ZYHUDNBSSA-N	184.323	3.530	0	40	AHAB	
CCSCc1ccccc1Cl	95740293	VGANUOSTOZGOSY-UHFFFAOYSA-N	186.707	3.593	0	40	AHAB	
C(=Cc1cccs1)c1ccccc1	12339417	DPAPGSNLWBQIGV-UHFFFAOYSA-N	186.279	3.919	0	40	AHAB	
CCCCC/C=C\C(C)C	95611755	PBPKUNGABCJYBB-HJWRWDBZSA-N	140.270	3.779	0	40	AHAB	
CCCCC(=O)c1cccc(C)c1C	86315003	YXLBCSSUMXFBQH-UHFFFAOYSA-N	190.286	3.676	0	40	AHAB	
Cc1ccc2c(c1)CCC(C)(C)C2	71256931	VTRHHONBTFDYOU-UHFFFAOYSA-N	174.287	3.510	0	40	AHAB	
C[C@]12CC3CC(Cl)(C1)C[C@](C)(C3)C2	100022911	PXDRFQZLDWZHPX-BFUDSRACSA-N	198.737	3.974	0	40	AHAB	
Cc1ccc2[nH]c(=S)cc(C)c2c1	201933	QJOREMQVRSZILB-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
C[C@H]1CC=C(c2ccc(O)cc2)CC1	62720694	BFRSIGOLHWSGOA-JTQLQIEISA-N	188.270	3.596	0	40	AHAB	
CC[C@@H](C)Nc1ccc(Cl)cc1	19772236	IICNQZHWRPYSBH-MRVPVSSYSA-N	183.682	3.550	0	40	AHAB	
CCC(CC)C(=O)c1ccc(C)cc1	36942808	LFZPKDGVXGJJIB-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
C=Cn1ccc(C)c1-c1ccccc1	5712155	XHVCASXNFWHWMX-UHFFFAOYSA-N	183.254	3.564	0	40	AHAB	
Cc1ccc(C)c(NCC2CCC2)c1	83838317	HOKQHQCMLURHJG-UHFFFAOYSA-N	189.302	3.515	0	40	AHAB	
C1=Nc2c(ccc3ccccc23)CS1	1720494	ITXFPANVYIZQNU-UHFFFAOYSA-N	199.278	3.746	0	40	AHAB	
CCCCCC(=O)c1ccccc1C	5820162	NTXYYQUXNBQSIQ-UHFFFAOYSA-N	190.286	3.758	0	40	AHAB	
CCCCC/C=C/C(F)(F)F	98210409	WLPUOOBRPFNZGU-VOTSOKGWSA-N	166.186	3.685	0	40	AHAB	
C[C@H](Oc1ccccc1)c1ccccc1	4530478	MMDVBQJVKNNYLU-LBPRGKRZSA-N	198.265	3.827	0	40	AHAB	
Cc1cc2c(cc1C)SC(C)S2	503390	VTYYBGONPICVCN-UHFFFAOYSA-N	196.340	3.847	0	40	AHAB	
C1=C(c2ccccc2)c2ccccc2C1	1598545	ILASZRLOZFHWOJ-UHFFFAOYSA-N	192.261	3.674	0	40	AHAB	
CCCCC(=O)c1cc(C)ccc1C	36156585	FVWKVKSGCYFYFY-UHFFFAOYSA-N	190.286	3.676	0	40	AHAB	
C1=C[C@H]2CC[C@H]1C[C@@H]2c1ccccc1	104084104	NRRAOAIQRGVJTN-FPMFFAJLSA-N	184.282	3.756	0	40	AHAB	
CC[C@H](C)Nc1ccc(SC)cc1	19906479	CFYXUFHPVIHIEY-VIFPVBQESA-N	195.331	3.619	0	40	AHAB	
CC[C@H](C)CC[C@@H](C)CC	71789889	JEEQUUSFXYRPRK-UWVGGRQHSA-N	142.286	3.859	0	40	AHAB	
C1=C[C@H]2CC[C@@H]1C[C@H]2c1ccccc1	104084108	NRRAOAIQRGVJTN-XBFCOCLRSA-N	184.282	3.756	0	40	AHAB	
CC(=O)c1ccc2c(c1)-c1ccccc1-2	2242721	MBOITOZRTPXJIS-UHFFFAOYSA-N	194.233	3.537	0	40	AHAB	
Cc1cccc(Cc2cccc(C)c2)c1	59510995	BTFWJAUZPQUVNZ-UHFFFAOYSA-N	196.293	3.894	0	40	AHAB	
C1=C(C2=CCCCC2)CCCC1	59191216	VSIYJQNFMOOGCU-UHFFFAOYSA-N	162.276	3.987	0	40	AHAB	
CCCCCN[C@H](C)c1ccccc1	19901307	FEGOHPBWEJWCAO-GFCCVEGCSA-N	191.318	3.527	0	40	AHAB	
CCC[C@@H](C)Nc1ccc(F)c(C)c1	61117395	IGUCNLGYYIXNRL-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
CCC(CC)(CC)c1ccc(O)cc1	7023289	VTQOBBOXCXWMDE-UHFFFAOYSA-N	192.302	3.860	0	40	AHAB	
C=Cc1ccc(C(=O)CCCC)cc1	39244565	AGISRJJKAKHSQL-UHFFFAOYSA-N	188.270	3.703	0	40	AHAB	
Clc1ccc([C@H]2C=CCCC2)cn1	45028390	ZBIYJWIDKQKOSW-VIFPVBQESA-N	193.677	3.559	0	40	AHAB	
CC[C@H](C)C(=O)c1cccc(C)c1C	82561331	NHLDVSGEIGIWBP-VIFPVBQESA-N	190.286	3.532	0	40	AHAB	
Cc1cc(Cl)c2ncccc2c1C	85386021	XMPOGPDYMRFEOR-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
c1ccc2c(c1)CC1=C2CCCC1	63361146	WZJLGICGNMAUFC-UHFFFAOYSA-N	170.255	3.570	0	40	AHAB	
CC1(C)CC(C)(C)c2ccccc21	95611788	IWIWGFMIKABCFO-UHFFFAOYSA-N	174.287	3.646	0	40	AHAB	
c1c2noc1CCCCCCCCC2	1584177	AYOFWQCHFVGTNM-UHFFFAOYSA-N	193.290	3.504	0	40	AHAB	
FC(F)(F)c1ccc(C2CC2)cc1	80691244	WXZTZBYLSRHABZ-UHFFFAOYSA-N	186.176	3.583	0	40	AHAB	
CC1=Nc2ccc(C)cc2N=C(C)C1	100283838	BLIZGILQKYSTOU-UHFFFAOYSA-N	186.258	3.584	0	40	AHAB	
CC[C@H](C)C[C@H](C)c1ccncc1	13162892	BRWUWBGPDGUHNG-QWRGUYRKSA-N	177.291	3.621	0	40	AHAB	
[C-]#[N+]c1c(Cl)cc(F)cc1Cl	104462019	UJBQHQAYHUPIPD-UHFFFAOYSA-N	190.004	3.683	0	40	AHAB	
CCc1ccccc1Cc1ccccc1	1598548	SADTWSHFQKKIAT-UHFFFAOYSA-N	196.293	3.840	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1cccc(F)c1	21801073	DKTZLXQPLCNKHK-UWVGGRQHSA-N	195.281	3.672	0	40	AHAB	
[C-]#[N+]c1ccccc1-c1ccccc1	95697981	MMHFQKUQSDMGSY-UHFFFAOYSA-N	179.222	3.904	0	40	AHAB	
CC(C)(C)P(C)(=O)C(C)(C)C	38880001	LUYBVYRTRZWIRD-UHFFFAOYSA-N	176.240	3.576	0	40	AHAB	
Cc1cccc(C(=O)CC(C)C)c1C	41205097	ZHOPROQELOTJQN-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1cccc(F)c1	21801065	DKTZLXQPLCNKHK-NXEZZACHSA-N	195.281	3.672	0	40	AHAB	
CCC(=Cc1ccc(CC)cn1)CC	37866096	QQMGOEMMSFJVBT-UHFFFAOYSA-N	189.302	3.847	0	40	AHAB	
CCSc1ccc2ccccc2c1	39240518	FPMUSHZWXRIQIQ-UHFFFAOYSA-N	188.295	3.952	0	40	AHAB	
Cc1ccsc1C(=O)CC(C)(C)C	42728629	CVVJWIZOPSLJMS-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
CCCCC(=O)c1ccc(C)c(F)c1	53765751	GVJLXQFPBYBNQF-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
c1cc2c(cnc3sccc32)s1	480988	USCATXMTOPRQJN-UHFFFAOYSA-N	191.280	3.511	0	40	AHAB	
C=Cn1ccc(-c2ccccc2)c1CC	5470392	ORNOTSBKNFKPHA-UHFFFAOYSA-N	197.281	3.818	0	40	AHAB	
CCCCC(=O)c1ccc(F)cc1C	86315023	WEFGNKSCIDECTH-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
C/C1=C\c2ccccc2CCCC1	299754579	UMWSZVYKQNUZAW-ZHACJKMWSA-N	172.271	3.816	0	40	AHAB	
CCC(CC)N[C@@H](C)C1CCCCC1	37414400	UHPDYACBTKUUPF-NSHDSACASA-N	197.366	3.733	0	40	AHAB	
CCCC[C@@H](C)NCC1CCCCC1	2491556	BHTLFGDABSHXNY-GFCCVEGCSA-N	197.366	3.735	0	40	AHAB	
CCC(CC)c1ccc(OC)cc1	34200146	HHKAVHVGMCCNKZ-UHFFFAOYSA-N	178.275	3.599	0	40	AHAB	
CCCC[C@@H](C)c1ccccc1	2575263	CYBSWFUWEZFKNJ-LLVKDONJSA-N	162.276	3.980	0	40	AHAB	
CCCCCCNc1ccc(C)cc1	20358989	ADKPGWNBEAYEFV-UHFFFAOYSA-N	191.318	3.987	0	40	AHAB	
c1cc2cnc3ccsc3c2s1	481011	DJUKGXDLJNBXJS-UHFFFAOYSA-N	191.280	3.511	0	40	AHAB	
Cc1ccc2c(c1)-c1cc(C)ccc1C2	1600021	KKTCFZXZGSLKNV-UHFFFAOYSA-N	194.277	3.875	0	40	AHAB	
CC1=C(C)[C@]2(C)[C@@H](C)[C@]2(C)[C@H]1C	104139856	KNCZOPCAYGJOPY-PDEGPIFNSA-N	164.292	3.635	0	40	AHAB	
CCCCC[C@@H](C)C(C)C	1602838	YPMNDMUOGQJCLW-SNVBAGLBSA-N	142.286	3.859	0	40	AHAB	
Cc1c(Cl)ccc2ccccc12	71256577	PETFQBPMSMMWNM-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CC1=C[C@@H](C)[C@](C)(CC[C@H](C)O)CC1	4027258	UZGWOQLBJMHRNK-AGIUHOORSA-N	196.334	3.530	0	40	AHAB	biogenic
CCCC(C)(C)CCC	2564059	WSOKFYJGNBQDPW-UHFFFAOYSA-N	128.259	3.613	0	40	AHAB	
CC(C)C(F)(F)c1ccc(F)cc1	66329346	ONXMNXDJNYBQSU-UHFFFAOYSA-N	188.192	3.574	0	40	AHAB	
C[C@@H]1CCC[C@@H](Nc2ccccc2)C1	7277040	PGDVRULABVSJJS-DGCLKSJQSA-N	189.302	3.677	0	40	AHAB	in-vitro
CCC(CC)N[C@H](C)c1cccs1	19883883	FCLSPYYSYPTMSM-SECBINFHSA-N	197.347	3.587	0	40	AHAB	
CC(C)Nc1cccc(C(C)C)c1	20136546	TZDCCAPNAQPWQG-UHFFFAOYSA-N	177.291	3.630	0	40	AHAB	
c1ccc2c(c1)CSc1ccccc1-2	1743767	CDWKIEQLLOVYHY-UHFFFAOYSA-N	198.290	3.959	0	40	AHAB	
CC(C)c1cc(C=O)cc(C(C)C)c1	2379811	FUMQVUTUFMMHIY-UHFFFAOYSA-N	190.286	3.746	0	40	AHAB	
Cc1cc(N)cc(-c2ccccc2C)c1	71507545	VQODTHQBXWUTIU-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	
CC(C)c1ccc(N)c2ccccc12	85391913	MNWKVNUZHRVDEE-UHFFFAOYSA-N	185.270	3.545	0	40	AHAB	
C/C(=C\C(C)C)CC(C)C	2600002	DSBKYWWEBIJMOS-UXBLZVDNSA-N	140.270	3.635	0	40	AHAB	
CC[C@@H](C)[C@H](C)NC1CCCCCC1	20003465	NAXSPOFMBQJUSC-NEPJUHHUSA-N	197.366	3.733	0	40	AHAB	
c1csc(Sc2ccsc2)c1	161196	XZMYDSUNRUYCNA-UHFFFAOYSA-N	198.337	3.961	0	40	AHAB	
Clc1ccc(C2CC2)cc1Cl	143157296	IETABDJVXKPWIZ-UHFFFAOYSA-N	187.069	3.871	0	40	AHAB	
CCCCNc1ccccc1Cl	19942738	LJRWSALKDLMPRE-UHFFFAOYSA-N	183.682	3.552	0	40	AHAB	
CC(F)(F)c1cccc2ccccc12	77011889	SDLMGLBMWMEGFQ-UHFFFAOYSA-N	192.208	3.952	0	40	AHAB	
C[C@H](O)CC[C@@H]1[C@H](C)CCCC1(C)C	146769646	UZWOWEPOVKVMEL-GRYCIOLGSA-N	198.350	3.610	0	40	AHAB	
CC(=O)CCC1[C@@H](C)CC(C)C[C@@H]1C	1679648	OBMQMVPCGBYTFY-ZRZGDYATSA-N	196.334	3.674	0	40	AHAB	
CCC/C=C/C=C\C=C(C)C	95611652	BRXVXIZUXSMROT-MUIOLIGRSA-N	150.265	3.865	0	40	AHAB	
CCC/C=C/C=C/CCC	1729072	AYIYRUVVFMYKIA-FIFLTTCUSA-N	138.254	3.699	0	40	AHAB	
Cc1cc(C)c(Cl)c(C)c1Cl	2507459	SBVYVPBZIPOXFQ-UHFFFAOYSA-N	189.085	3.919	0	40	AHAB	in-vitro
CC(C)[C@H]1CC[C@H]2CCCC[C@@H]21	104356365	SOIUUNQFCZTPRO-UTUOFQBUSA-N	166.308	3.859	0	40	AHAB	
CCCCN[C@@H](CC)c1ccccc1	5973602	BQNBGUDSGSWTRR-ZDUSSCGKSA-N	191.318	3.527	0	40	AHAB	in-vitro
CC(C)[C@H](CC1CCCCC1)[C@H](C)O	1656093	KAWRUXUBXNHJBP-AAEUAGOBSA-N	198.350	3.610	0	40	AHAB	
CCC(CC)Nc1ccc(C)c(F)c1	19955915	XBDJHDZFUCGESQ-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
CCCCCC(C)(C)Cl	1679947	VZYCLOQPZDXYHA-UHFFFAOYSA-N	148.677	3.584	0	40	AHAB	
CC(C)c1ccc2onc(Cl)c2c1	1857794802	KMOWBJKLDJJYKJ-UHFFFAOYSA-N	195.649	3.605	0	40	AHAB	
CC[C@@H](C)C(=O)c1ccc(C)cc1C	36941005	UQBHHUGHJWVMTJ-SNVBAGLBSA-N	190.286	3.532	0	40	AHAB	
CC(C)=C/C=C\c1ccc(F)cc1F	95611639	RBXPCJZPWXYUJB-HYXAFXHYSA-N	194.224	3.944	0	40	AHAB	
FC1c2ccccc2-c2ccccc21	2581437	GWUJNUYVLNPPHK-UHFFFAOYSA-N	184.213	3.726	0	40	AHAB	
CC(C)C[C@H]1CCNc2ccccc21	82665255	CXEATXOXOMRICF-LLVKDONJSA-N	189.302	3.632	0	40	AHAB	
CCC1=C[C@@H]2[C@H]3C=C(CC)[C@@H](C3)[C@@H]2C1	100490567	STDXPWQTVGDGKE-REWJHTLYSA-N	188.314	3.945	0	40	AHAB	
CC(C)=CCCC=C(C)C	2564159	PSOPUECGKNQIPH-UHFFFAOYSA-N	138.254	3.699	0	40	AHAB	
Cc1cccc(NCC(C)(C)C)c1C	41051139	FQDZXPAXGKCOCD-UHFFFAOYSA-N	191.318	3.761	0	40	AHAB	
C/C1=C\CCC/C=C/CCC1	104952003	CZDVGHJZLVSCHY-MYPVRGOXSA-N	150.265	3.843	0	40	AHAB	
C[Si](C)(C)Cc1ccc(Cl)cc1	195754942	FBLWBOSNCFUHFO-UHFFFAOYSA-N	198.769	3.760	0	40	AHAB	
CCCCCCC(=O)C1CCCC1	2077791	JHYJGIXJJRHYOX-UHFFFAOYSA-N	182.307	3.716	0	40	AHAB	
CC(C)Cc1nc(C2CCC2)cs1	306621462	ZHOYNLJACOYKKG-UHFFFAOYSA-N	195.331	3.609	0	40	AHAB	
Cc1cccc2c1[nH]c1c(C)cccc12	39275787	NAXSBBMMIDFGHQ-UHFFFAOYSA-N	195.265	3.938	0	40	AHAB	in-vitro
CSc1cccc2ccccc12	2015884	DKICYCNWKRHPFR-UHFFFAOYSA-N	174.268	3.562	0	40	AHAB	
Cc1cccc2oc3ccccc3c12	2583666	GGXKQILBNJUKSH-UHFFFAOYSA-N	182.222	3.894	0	40	AHAB	
CCCSc1ccccc1SC	238239682	PXLFGEWXILWJES-UHFFFAOYSA-N	198.356	3.911	0	40	AHAB	
CCc1cccc2sc(Cl)nc12	2455688	NQOWVESUHAQWMO-UHFFFAOYSA-N	197.690	3.512	0	40	AHAB	in-vitro
Cc1cccc(CNc2ccccc2)c1	19879236	CIQYBFIYMVQIBG-UHFFFAOYSA-N	197.281	3.607	0	40	AHAB	
Clc1ccc(NC2CCCC2)cc1	19921035	PDICLBNBJRYEOF-UHFFFAOYSA-N	195.693	3.695	0	40	AHAB	
Cc1cc(C)c2c(c1)CC(C)(C)CC2	95863173	LPZOMHQRIWIZSX-UHFFFAOYSA-N	188.314	3.818	0	40	AHAB	
CCCC[C@H](C)NCC1CCCCC1	2491558	BHTLFGDABSHXNY-LBPRGKRZSA-N	197.366	3.735	0	40	AHAB	
Cc1cc(C)cc(N[C@@H](C)C(C)C)c1	19952860	MWJYDBOTRCNINU-LBPRGKRZSA-N	191.318	3.760	0	40	AHAB	
C=Cc1ccc(CC(C)C)cc1	77301348	VTMSSJKVUVVWNJ-UHFFFAOYSA-N	160.260	3.528	0	40	AHAB	in-vitro
CC(C)Nc1ccccc1C(C)C	19907262	IGFAUTSEOYDBII-UHFFFAOYSA-N	177.291	3.630	0	40	AHAB	
c1ccn(-c2ccc3sccc3c2)c1	82375625	BWUSCUMKENVSRS-UHFFFAOYSA-N	199.278	3.692	0	40	AHAB	
Cc1ccc(C(F)F)c(Cl)c1	149494027	BLEPIZUKGDUWEM-UHFFFAOYSA-N	176.593	3.586	0	40	AHAB	
CCOc1ccccc1-c1ccccc1	1696806	PESKMXYELUEORL-UHFFFAOYSA-N	198.265	3.752	0	40	AHAB	
CC(C)(Cl)c1ccc(Cl)cc1	114370811	BXZHFMJLWRWYBV-UHFFFAOYSA-N	189.085	3.814	0	40	AHAB	
CC[C@@H](C)c1cc2ccccc2o1	21986565	GGTSLQHBJHTOHO-SECBINFHSA-N	174.243	3.946	0	40	AHAB	
CCCCC[C@](C)(Cl)CC	91365447	XQAIFGVUAZKVJB-SECBINFHSA-N	162.704	3.974	0	40	AHAB	
Nc1ccc2c(c1)sc1ccccc12	480818	HSIYJKUTMUOWPE-UHFFFAOYSA-N	199.278	3.637	0	40	AHAB	
CCSc1cccc(Cl)c1C	95729759	UOTSQGNGRQUIFJ-UHFFFAOYSA-N	186.707	3.760	0	40	AHAB	
CC1=C(C)[C@@]2(C)[C@@H](C)[C@]2(C)[C@H]1C	104139849	KNCZOPCAYGJOPY-VGDYDELISA-N	164.292	3.635	0	40	AHAB	
CCC/C=C\CCCCCCCO	33820542	YEQONIQGGSENJQ-PLNGDYQASA-N	184.323	3.676	0	40	AHAB	in-vitro
CCCCCOC1=CCCCC1	147332729	NULVUQQEOZNQNB-UHFFFAOYSA-N	168.280	3.651	0	40	AHAB	
C/C=C/CCCC/C=C/C	2563439	ZIWONNNFUQQNAZ-GGWOSOGESA-N	138.254	3.699	0	40	AHAB	
COc1ccccc1/C=C\C=C(C)C	95611669	QOAAXYVWXLYNER-TWGQIWQCSA-N	188.270	3.675	0	40	AHAB	
CC[C@@H](C)C1CCCCC1	1699276	QTYARKOMFKRPSY-SECBINFHSA-N	140.270	3.613	0	40	AHAB	
CC1=CC(C)(C)c2c(C)cc(C)cc21	1747478	GVIWVCHXTHSESV-UHFFFAOYSA-N	186.298	3.998	0	40	AHAB	
FC(F)(F)CCCCC(F)(F)F	64370138	JVCQYWPFVBWOIW-UHFFFAOYSA-N	194.118	3.671	0	40	AHAB	in-vitro
CC1=C[C@@H](C)[C@](C)(CC[C@@H](C)O)CC1	4027256	UZGWOQLBJMHRNK-UPJWGTAASA-N	196.334	3.530	0	40	AHAB	biogenic
CC(C)=C/C=C\c1ccccc1	95611665	ZVNDSQGHZLPKQV-POHAHGRESA-N	158.244	3.666	0	40	AHAB	
CCC(CC)C(=O)c1cccc(C)c1	87169176	UCAUESGAJSCTQA-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CC[C@H](N[C@H](C)CC)c1ccccc1	19882012	RIALDHSIJVEYHS-YPMHNXCESA-N	191.318	3.526	0	40	AHAB	
C=Cc1ccc2cccc(Cl)c2n1	199808509	PYHFDPLLHKIBNU-UHFFFAOYSA-N	189.645	3.531	0	40	AHAB	
C=Cn1cccc1-c1ccc(CC)cc1	5911752	NNIQJNAWKUCJTR-UHFFFAOYSA-N	197.281	3.818	0	40	AHAB	
CCCC[C@H](C)[C@@H](C)CC	90425805	QQCWGAMGBCGAQJ-UWVGGRQHSA-N	142.286	3.859	0	40	AHAB	
Cc1ccc2c(c1)C=CCC2(C)C	71254667	RTUMCNDCAVLXEP-UHFFFAOYSA-N	172.271	3.690	0	40	AHAB	endogenous,in-man
CCc1ccc(C)c2nc(C)cc(C)c12	215760505	FBAPXTOVNZWXLI-UHFFFAOYSA-N	199.297	3.722	0	40	AHAB	
Cc1ccc(NC2CCCC2)cc1C	19920077	OXOJKXKFEZQDRF-UHFFFAOYSA-N	189.302	3.658	0	40	AHAB	
CC(c1ccccc1)c1ccccc1	1665753	BSZXAFXFTLXUFV-UHFFFAOYSA-N	182.266	3.838	0	40	AHAB	
CCCCC(=O)c1cccc(CC)c1	168010304	WVMVFKVIVXKSAV-UHFFFAOYSA-N	190.286	3.622	0	40	AHAB	
CC1CCC(C(C)(C)C)CC1	1656074	YCLKWKCHQLIGTA-UHFFFAOYSA-N	154.297	3.859	0	40	AHAB	
CCC[C@@H](C)Nc1cccc(C)c1	19877323	YXMDBJVCRRFSHO-LLVKDONJSA-N	177.291	3.596	0	40	AHAB	
C=Cc1ccc(C(=O)[C@@H](C)CC)cc1	382684143	DBBFQTWIPRVLEV-JTQLQIEISA-N	188.270	3.558	0	40	AHAB	
Cc1cc2[nH]c3ccccc3c2cc1C	1722660	SYTNBTHSPJGLQQ-UHFFFAOYSA-N	195.265	3.938	0	40	AHAB	
C[C@H]1CCC[C@H](Nc2ccccc2)C1	7277340	PGDVRULABVSJJS-AAEUAGOBSA-N	189.302	3.677	0	40	AHAB	in-vitro
C[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	78244451	GREARFRXIFVLGB-OUAUKWLOSA-N	152.281	3.613	0	40	AHAB	
C=Cc1c(C)cc(C)c(C)c1C	1646478	BEAZTUKYVBCHQY-UHFFFAOYSA-N	160.260	3.563	0	40	AHAB	
Clc1cc(Cl)cc(C2CC2)c1	143209250	IHEZKHDJSZLHJD-UHFFFAOYSA-N	187.069	3.871	0	40	AHAB	
CC(C)C(=O)c1ccc(C(C)C)cc1	5413598	KJOFMRLNOMBWIM-UHFFFAOYSA-N	190.286	3.649	0	40	AHAB	
CC(C)[C@@H](C)Nc1ccccc1Cl	19942663	OFJDRFXJTXZIMC-SECBINFHSA-N	197.709	3.796	0	40	AHAB	
CCCC[C@@H](C)[C@H](C)CC	90425807	QQCWGAMGBCGAQJ-NXEZZACHSA-N	142.286	3.859	0	40	AHAB	
C[C@@H](c1ccccc1)c1ccc(O)cc1	1086601	XHASMJXNUHCHBL-NSHDSACASA-N	198.265	3.544	0	40	AHAB	
CCCCCCC1CCC(O)CC1	1577480	KBAGHZBLGCSVEN-UHFFFAOYSA-N	184.323	3.508	0	40	AHAB	
CCC[C@](F)(Cl)C(F)(F)Cl	2530844	OIIDGVNKDVSPHP-SCSAIBSYSA-N	195.011	3.523	0	40	AHAB	
CC(C)C(=O)c1ccccc1C(C)C	75854775	MABBJYOJKGKRJM-UHFFFAOYSA-N	190.286	3.649	0	40	AHAB	
Cc1ccc(-c2ccsc2)cc1	4299219	HNCPAJPMBWXHEH-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
CC(C)[C@H](C)N[C@@H](C)C1CCCCC1	37249688	NEDZTSCCVFWNMA-RYUDHWBXSA-N	197.366	3.589	0	40	AHAB	
C[C@H]1CCC[C@H](c2ccccc2)C1	1601475	UXXPWMSRTKKHNF-AAEUAGOBSA-N	174.287	3.980	0	40	AHAB	in-vitro
CC(C)c1nc(C2CCC2)cs1	306327673	NBJMZSYIBLEHHY-UHFFFAOYSA-N	181.304	3.534	0	40	AHAB	
CCCc1[nH]c2ccccc2c1CC	83728781	ZBCKFPVSLNTUKR-UHFFFAOYSA-N	187.286	3.683	0	40	AHAB	in-vitro
CC/C=C\CCCCCCCCO	15146262	GJNNIRNIXNLOJP-ARJAWSKDSA-N	184.323	3.676	0	40	AHAB	in-vitro
Cc1ccc([C@H](C)C(F)(F)F)cc1	66323188	CSHZLCPMFZLFQT-QMMMGPOBSA-N	188.192	3.661	0	40	AHAB	
c1ccc(C[C@H]2Cc3ccccc32)cc1	68568760	LDEIYCPECLTJCR-AWEZNQCLSA-N	194.277	3.569	0	40	AHAB	
CCC[C@H](C)C(=O)c1ccccc1C	82203350	KDMVIRMWDMQGDT-NSHDSACASA-N	190.286	3.614	0	40	AHAB	
CCC/C(C)=C\c1ccc(CC)cn1	8615834	CXYPKJUEWLNVBN-LUAWRHEFSA-N	189.302	3.847	0	40	AHAB	
CC(=O)C/C=C(\C)CCC=C(C)C	1734343	OJERVTGBPHDZJG-DHZHZOJOSA-N	180.291	3.658	0	40	AHAB	
CCCCC[C@H](CC)[C@H](CC)CO	1716859	DRWVNGLGSWMTLE-NWDGAFQWSA-N	186.339	3.611	0	40	AHAB	
C[C@H]1CCCC[C@@H]1Nc1ccccc1	7277328	NPULSXAGHNCZTP-AAEUAGOBSA-N	189.302	3.677	0	40	AHAB	
Cc1[nH]c2ccccc2c1C(C)C	21304592	WEDBVPQYBDSVSX-UHFFFAOYSA-N	173.259	3.600	0	40	AHAB	
CCSc1cc(F)cc(Cl)c1	95729715	FTTKTXSDAXLUBM-UHFFFAOYSA-N	190.670	3.591	0	40	AHAB	
C/C=C\C=C/CCCCC	98175105	RMWHYWJWLBDARH-XORISBCWSA-N	138.254	3.699	0	40	AHAB	
Fc1cccc(-c2cccc(F)c2)c1	2579114	GAYJHUJLHJWCTH-UHFFFAOYSA-N	190.192	3.632	0	40	AHAB	in-vitro
Fc1ccc(-c2cccs2)c(F)c1	2563754	ILPNTFJHLFAMSU-UHFFFAOYSA-N	196.221	3.693	0	40	AHAB	
CCSc1ccc(C(C)C)cc1	95729706	KCZBTJDZIBIGLT-UHFFFAOYSA-N	180.316	3.922	0	40	AHAB	
Cc1cc(C(C)(F)F)ccc1Cl	72265644	ZZLKQNJJZYQKAF-UHFFFAOYSA-N	190.620	3.760	0	40	AHAB	
CCCc1ccc(C2CC2)cc1	78445743	YQJQOHZYTWPQLA-UHFFFAOYSA-N	160.260	3.517	0	40	AHAB	
CCC1=CC[C@H]2[C@@H]1[C@H]1C=C[C@@]2(CC)C1	104537873	QAOSJMJFXMDTEY-XUXIUFHCSA-N	188.314	3.945	0	40	AHAB	
CC(C)CCC[C@@H](C)NCCC(C)C	2040424	RRWTWWBIHKIYTH-CYBMUJFWSA-N	199.382	3.837	0	40	AHAB	in-man
CCO[C@@]1(C(C)C)CC=C(C)CC1	5861006	RRBKCTRIOFQEIN-LBPRGKRZSA-N	182.307	3.548	0	40	AHAB	
CCO/C=C\[Si](CC)(CC)CC	223856352	RFKQEVVHHBUZOX-KTKRTIGZSA-N	186.371	3.584	0	40	AHAB	
CC(C)c1ccc2oc(Cl)nc2c1	33420150	HGRFPWOESXFYDR-UHFFFAOYSA-N	195.649	3.605	0	40	AHAB	in-vitro
CC(C)C[C@H](C)N[C@@H]1CCCC[C@H]1C	37021604	NZJMGZFJVHZZBI-FRRDWIJNSA-N	197.366	3.589	0	40	AHAB	
CCC[C@H](C)C(=O)c1ccc(C)s1	36942592	DWPVLTVBILHJOJ-QMMMGPOBSA-N	196.315	3.675	0	40	AHAB	
CCSc1ccccc1OC(C)C	95729755	UYTVVGWPTVYLIN-UHFFFAOYSA-N	196.315	3.586	0	40	AHAB	
CCCC[C@H]1CC[C@@H](C)C1	111352552	AZIMTRHQTPSRKY-ZJUUUORDSA-N	140.270	3.613	0	40	AHAB	
CC[C@H](C)[C@H](C)[C@H](C)C(C)C	248257495	LGUFKOOYNDNVNP-AXFHLTTASA-N	156.313	3.961	0	40	AHAB	
CCC[C@@H](C)Nc1cc(F)ccc1C	19953764	QOKGZFWQIYIUBJ-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
CC[C@@H](c1ccccc1)C(F)(F)F	72265624	KZMVVDRHYXFXMR-VIFPVBQESA-N	188.192	3.743	0	40	AHAB	
CCc1ccc(/C=C(\C)C(C)C)nc1	8615835	IJBMGSURQQTFCC-DHZHZOJOSA-N	189.302	3.703	0	40	AHAB	
CCCC(=O)c1ccc2ccccc2c1	2565541	VJQCIRJFGLWMGL-UHFFFAOYSA-N	198.265	3.823	0	40	AHAB	
CC[C@H](C)N[C@H]1C[C@@H](C)CC(C)(C)C1	19882786	ZAEGLLYPDBDOQY-WOPDTQHZSA-N	197.366	3.589	0	40	AHAB	
CC(C)C[C@@H](C)Nc1ccccc1F	19944341	LSLRSJPLUFELKK-SNVBAGLBSA-N	195.281	3.672	0	40	AHAB	
CCc1cccc(N[C@@H](C)C(C)C)c1	19962204	MGOZCYJJDDOFSA-NSHDSACASA-N	191.318	3.705	0	40	AHAB	
CC(C)CCC[C@H](C)CCCCO	2106141	VQNCGSXNEUQERP-GFCCVEGCSA-N	186.339	3.611	0	40	AHAB	biogenic
CC(C)=C(C)CC[C@@H](C)C[C@H](C)O	1868426	PUGUYWLKKDDOLW-PWSUYJOCSA-N	184.323	3.530	0	40	AHAB	
Cc1ccc(N[C@@H](C)C(C)C)cc1F	19956002	WHJQKPMDUFWFHQ-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
Cc1cc(F)ccc1NCC(C)(C)C	41051131	MHOSNCLOBNQJMM-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CC/C=C/CCCCC	1632732	YCBSHDKATAPNIA-FNORWQNLSA-N	126.243	3.533	0	40	AHAB	
CCC[C@H](C)Nc1ccc(C)cc1F	20371386	OULXIWXJYMGKJR-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
Clc1ccc(OC2CCCC2)cc1	38316912	FKQKQCBLRSMFKX-UHFFFAOYSA-N	196.677	3.661	0	40	AHAB	
CCCCC/C=C/c1cccnc1	2028916	SBACJLZBAIQBBW-SOFGYWHQSA-N	175.275	3.675	0	40	AHAB	
Cc1cnc(SC(C)(C)C)c(C)c1	13281612	OOGFLLOHRHJKAE-UHFFFAOYSA-N	195.331	3.589	0	40	AHAB	
CCCC(=O)c1cccc2ccccc12	31622883	HHEPNSXKXOXNQV-UHFFFAOYSA-N	198.265	3.823	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1cccc(F)c1	21801068	DKTZLXQPLCNKHK-VHSXEESVSA-N	195.281	3.672	0	40	AHAB	
CSc1ccccc1C(C)C	95729821	UWRWHOKKUJISAM-UHFFFAOYSA-N	166.289	3.532	0	40	AHAB	
CCCCCC[C@@H](C)OC(C)=S	228974567	QEJBBWHKEMUZSU-SECBINFHSA-N	188.336	3.709	0	40	AHAB	
C1=C[C@@H]2O[C@@H]1c1cc3ccccc3cc12	100807342	HGJPEPUVSFPTMJ-KBPBESRZSA-N	194.233	3.522	0	40	AHAB	
CC/C=C(CC)/C(CC)=C(/CC)CO	1765498	BCHLECDVAHFKKQ-ZFDSPDROSA-N	196.334	3.842	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1ccccc1	20085425	NFANETBZFZGEAP-WDEREUQCSA-N	177.291	3.533	0	40	AHAB	
CC(C)=C1[C@@H]2CC[C@@H](C2)C1(C)C	95611680	IIPLFSBYBAEAPS-ZJUUUORDSA-N	164.292	3.779	0	40	AHAB	
c1ccc(-c2ccc(C3CC3)cc2)nc1	1250032498	OQDBONRHXBQBFV-UHFFFAOYSA-N	195.265	3.626	0	40	AHAB	
Cc1cc(Cl)c2nc(C)ccc2c1	85386032	YHKJUECZXUIAHM-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCOc1cccc(-c2ccccc2)c1	1596157	WCZZIGCDPVIDGI-UHFFFAOYSA-N	198.265	3.752	0	40	AHAB	
CCCNc1ccc2ccccc2c1	5139180	KEFWNHAJKUZOOG-UHFFFAOYSA-N	185.270	3.662	0	40	AHAB	
CC(C)(C)c1ccc(-c2ccc[nH]2)cc1	5496911	LSSWRWMRRIMSGC-UHFFFAOYSA-N	199.297	3.979	0	40	AHAB	
c1ccc(Oc2ccsc2)cc1	2556065	DXSHUWUDKNEGFS-UHFFFAOYSA-N	176.240	3.540	0	40	AHAB	
C/C=C(\C)CCC=C(C)C	1569111	MZPDTOMKQCMETI-BJMVGYQFSA-N	138.254	3.699	0	40	AHAB	in-vitro
C1CCC(C2CCCC2)CC1	1680749	WVABZRMBCQFXBK-UHFFFAOYSA-N	152.281	3.757	0	40	AHAB	
CC[C@H](C)Nc1ccc(Cl)cc1	19772238	IICNQZHWRPYSBH-QMMMGPOBSA-N	183.682	3.550	0	40	AHAB	
CC[C@H](Nc1ccccc1)C(C)C	37186072	GQHDRRXQNRYTMA-LBPRGKRZSA-N	177.291	3.533	0	40	AHAB	
Cc1cc(Cl)cc(C2CC2)c1	217833733	STFDOWXOJFEQNH-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
CC(C)[C@H](C)Nc1cccc(Cl)c1	19920402	QJRVQHADQOMOGV-VIFPVBQESA-N	197.709	3.796	0	40	AHAB	
CCSc1ccc(SC)cc1	95729669	AEDSXQXZOBRTRV-UHFFFAOYSA-N	184.329	3.521	0	40	AHAB	
CC(C)C[C@@H]1CCNc2ccccc21	82665251	CXEATXOXOMRICF-NSHDSACASA-N	189.302	3.632	0	40	AHAB	
Clc1ccc2c3c(cccc13)CC2	1716991	XIDFXORSALFWOP-UHFFFAOYSA-N	188.657	3.592	0	40	AHAB	
CCC[Si](CCC)CCC	195815008	MMYRBBZVCDXGHG-UHFFFAOYSA-N	157.353	3.711	0	40	AHAB	
CCC[C@@H](C)Nc1ccc(F)c(F)c1	19918408	ZJSBXGOXIBAXQG-MRVPVSSYSA-N	199.244	3.565	0	40	AHAB	
CCSc1cccc(C(C)C)c1	78819847	XTBJYUSJQQITET-UHFFFAOYSA-N	180.316	3.922	0	40	AHAB	
Cc1ccc2cc(C)nc(Cl)c2c1	85400343	BTRMCKLCJPJHDP-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCCC[C@H](CC)CN(CC)CC	1586611	TXQIZBKYTFVWRG-LBPRGKRZSA-N	185.355	3.545	0	40	AHAB	
CCCC(C)(C)c1ccccc1	1765662	PIUUDKDOAUICQP-UHFFFAOYSA-N	162.276	3.764	0	40	AHAB	
CCCC1CCC(F)(F)CC1	77011849	DMPYQBVSXKWOFK-UHFFFAOYSA-N	162.223	3.612	0	40	AHAB	
C1CCC2(CC1)SCCCS2	1702998	FQWRSLDYRXSLAH-UHFFFAOYSA-N	188.361	3.517	0	40	AHAB	
CCC(CC)Nc1cccc(C)c1	19877143	IRKDDUZXXMWFQO-UHFFFAOYSA-N	177.291	3.596	0	40	AHAB	in-vitro
C/C=C\CCCC/C=C/C	98090830	ZIWONNNFUQQNAZ-CIIODKQPSA-N	138.254	3.699	0	40	AHAB	
CCCC[C@@H]1CC[C@H](C)C1	111352547	AZIMTRHQTPSRKY-VHSXEESVSA-N	140.270	3.613	0	40	AHAB	
Clc1cc(Cl)c2ccoc2c1	2510200	ZVYPNSGWLVPWSF-UHFFFAOYSA-N	187.025	3.740	0	40	AHAB	
C[C@@H]1CCCC[C@@H]1Nc1ccccc1	7277014	NPULSXAGHNCZTP-YPMHNXCESA-N	189.302	3.677	0	40	AHAB	
CCC(CC)Nc1cccc(C)c1C	19964279	GXHNZONKNYRXEA-UHFFFAOYSA-N	191.318	3.904	0	40	AHAB	
CCCC[C@@H](C)CC(C)C	82058526	IXAVTTRPEXFVSX-SNVBAGLBSA-N	142.286	3.859	0	40	AHAB	
C/C(=C/C(C)C)CC(C)C	83260496	DSBKYWWEBIJMOS-POHAHGRESA-N	140.270	3.635	0	40	AHAB	
CC(C)(C)c1ccnc(C(C)(C)C)c1	5138170	LEOBMIVTCWKNCB-UHFFFAOYSA-N	191.318	3.677	0	40	AHAB	
C[C@H]1CCc2c(ccc3ccccc23)C1	104261356	QGZUTWFVLDARHH-NSHDSACASA-N	196.293	3.965	0	40	AHAB	
Clc1ccc2ncccc2c1Cl	39340430	IXZWQIGYOZINEI-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
CCCCCC(C)(C)C	1699565	PSABUFWDVWCFDP-UHFFFAOYSA-N	128.259	3.613	0	40	AHAB	
Cc1ccc(C)c(NC2CCCC2)c1	19964578	DLAAXJMZQJIDOE-UHFFFAOYSA-N	189.302	3.658	0	40	AHAB	
Cc1ccc(C(=O)CC(C)C)cc1C	32008300	NNMCIEOCSPLKDD-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
C(=C1CCCC1)c1ccccc1	66383321	UVDOIWXDCYNLJD-UHFFFAOYSA-N	158.244	3.644	0	40	AHAB	
Cc1ccc2c(c1)Cc1c(C)cccc1-2	2558903	NHPVHXMCRWRSNW-UHFFFAOYSA-N	194.277	3.875	0	40	AHAB	in-vitro
CCc1ccccc1N[C@H](C)C(C)C	19956638	BEGBOUSVHDGRNO-LLVKDONJSA-N	191.318	3.705	0	40	AHAB	
CCC[C@@H](C)Nc1ccc(F)cc1C	19961484	HKAYNIGEPLBSNX-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
CC(C)=CCCc1cccc(C)c1	2528278	MMRSOIRVYUDAHI-UHFFFAOYSA-N	174.287	3.894	0	40	AHAB	
COc1ccc2oc3ccccc3c2c1	4529157	XSIBNFRLWPYZRA-UHFFFAOYSA-N	198.221	3.595	0	40	AHAB	in-vitro
CCCSC(=S)c1ccccc1	32144311	IRIVASWWWGVFNW-UHFFFAOYSA-N	196.340	3.505	0	40	AHAB	
CCCCC(=O)c1cc(F)ccc1C	53780436	RYRVIKOHRMPEAB-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
c1ccc(-c2cc3c([nH]2)CCCC3)cc1	5604493	LUAFUCCMSGFWSP-UHFFFAOYSA-N	197.281	3.561	0	40	AHAB	
CCCOc1ccc(C)cc1SC	95733010	DVHDIQXOURZROM-UHFFFAOYSA-N	196.315	3.506	0	40	AHAB	
CC[C@@H](C)Nc1cc(C)cc(C)c1	19772355	GTPLHRLTCXWMRZ-LLVKDONJSA-N	177.291	3.514	0	40	AHAB	
Cc1ccc2c(c1)[nH]c1c(C)cccc12	6071476	JDYXUXQFJAPJGX-UHFFFAOYSA-N	195.265	3.938	0	40	AHAB	
CC(C)c1ccc(N)c(C(C)C)c1	22216178	ZPDPRPHPYMTWMA-UHFFFAOYSA-N	177.291	3.516	0	40	AHAB	in-vitro
CCC(CC)(CC)[C@@H](O)CC(C)C	2042950	WBNWDYBAKVZRTK-NSHDSACASA-N	186.339	3.610	0	40	AHAB	
Cc1cccc(NC2CCCC2)c1C	19964234	XEINWGPXCGQQQS-UHFFFAOYSA-N	189.302	3.658	0	40	AHAB	
CCCCc1ccc(NCCC)cc1	21504401	DZTCFOKZXUVTMV-UHFFFAOYSA-N	191.318	3.851	0	40	AHAB	
Clc1cc(Cl)c2cnccc2c1	82767274	ZHYGMRPWVGMCJF-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
CC(C)Cc1c[nH]c2c(F)cccc12	98213753	ORIFHVPCFTVENL-UHFFFAOYSA-N	191.249	3.506	0	40	AHAB	
Fc1ccc(NC2CCCCC2)cc1	19942472	NIRWGOMUADRKSA-UHFFFAOYSA-N	193.265	3.570	0	40	AHAB	in-vitro
CCCC(=O)c1ccc(Cl)cc1C	49811677	XDSLTUJYUJXFIG-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CCSCc1ccc(SC)cc1	95740284	KINVURABIBQVRK-UHFFFAOYSA-N	198.356	3.662	0	40	AHAB	
Cc1ccc2sc(C)cc2c1	2558906	FJPNWMZUNBSFIQ-UHFFFAOYSA-N	162.257	3.518	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1ccc(C)cc1	21011985	UHRLMHZPLPIFCG-NWDGAFQWSA-N	191.318	3.842	0	40	AHAB	
CCOc1ccc2ccccc2c1C	1692812	SEDZIGRRVUFFEK-UHFFFAOYSA-N	186.254	3.547	0	40	AHAB	
Cc1cc(Cl)cc2c1NCC[C@@H]2C	217607478	HMUIDUMUYVOAGL-ZETCQYMHSA-N	195.693	3.568	0	40	AHAB	
CCCCC(=O)c1cccc(Cl)c1	36179733	SRUBVCJGKTWMOH-UHFFFAOYSA-N	196.677	3.713	0	40	AHAB	
Cc1ccc(C2(C)CC=CC2)cc1	59671692	AEWRDKYQHGVEHS-UHFFFAOYSA-N	172.271	3.603	0	40	AHAB	in-vitro
Cc1cccc2c1oc1ccccc12	4208902	XLTFRTTTZWMJJQ-UHFFFAOYSA-N	182.222	3.894	0	40	AHAB	
CCCc1ccc(C(C)(F)F)cc1	77011821	YUHCVHUCXRTLIC-UHFFFAOYSA-N	184.229	3.751	0	40	AHAB	
CCCC(=O)c1cc(C)c(C)cc1C	78676678	VUOUXJWTWCSZQP-UHFFFAOYSA-N	190.286	3.595	0	40	AHAB	
CCCCOc1cccc(SC)c1	95740048	PSVOURZRHLBDPF-UHFFFAOYSA-N	196.315	3.587	0	40	AHAB	
CC(C)c1ccc2oc(=S)[nH]c2c1	38761609	DZUMMVZHWBDVMB-UHFFFAOYSA-N	193.271	3.614	0	40	AHAB	
CCc1cc(SC)ccc1Cl	95729861	KTRISOCOKVICEP-UHFFFAOYSA-N	186.707	3.624	0	40	AHAB	in-vitro
CCCCCCC(F)(F)F	66368060	JWNUWKGVARYVKY-UHFFFAOYSA-N	154.175	3.519	0	40	AHAB	
c1ccc(-c2c[nH]c3ccccc23)cc1	1023851	XZNGTBLWFCRXKR-UHFFFAOYSA-N	193.249	3.835	0	40	AHAB	
Cc1ccc2cc(C)c(C)cc2c1	1037159	UNBZRJCHIWTUHB-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
Cc1cc2cccc(C)c2s1	5782779	DNEXCQLUONZSTB-UHFFFAOYSA-N	162.257	3.518	0	40	AHAB	in-vitro
C[C@@H]1C[C@H](c2ccccc2)CCS1	1226855	BTNDCHWOHKVDLC-ZYHUDNBSSA-N	192.327	3.686	0	40	AHAB	
c1ccc([C@H]2C[C@@H]2c2ccccc2)cc1	1705929	ZSIYTDQNAOYUNE-HUUCEWRRSA-N	194.277	3.958	0	40	AHAB	in-vitro
CCCCCC[C@](C)(N)CCCC	199631045	XCGAVCSOKVCNLW-GFCCVEGCSA-N	185.355	3.864	0	40	AHAB	
Cc1ccc(C)c(-c2cccc(O)c2)c1	32009648	FJIIHUOVNXHCMY-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	
CC[C@@H](Nc1cccc(F)c1)C(C)C	37202654	SNIVPJPTMJDUBZ-GFCCVEGCSA-N	195.281	3.672	0	40	AHAB	
C[C@H]1CCC(C)(C)c2ccccc21	90377585	BMTDAHMAKSGQIT-JTQLQIEISA-N	174.287	3.862	0	40	AHAB	
CCCCC(O)(CCC)CCC	1676409	XTUNJXWJLHBETK-UHFFFAOYSA-N	172.312	3.508	0	40	AHAB	
CCCCCN[C@H](C)c1cccs1	19901350	KVBKTBMMDOLRGO-SNVBAGLBSA-N	197.347	3.589	0	40	AHAB	
CCC[C@@H](C)CC(=O)c1ccccc1	53765111	FTMYBIWHCDBCCL-LLVKDONJSA-N	190.286	3.696	0	40	AHAB	
c1ccc2cc(C3CC3)ccc2c1	137013281	MLDQQAAMQUQYQR-UHFFFAOYSA-N	168.239	3.717	0	40	AHAB	
Cc1cc(=S)c2cccc(C)c2[nH]1	6533970	FIEMUQAFRGRNQT-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
CSc1ccc(C(C)C)cc1	1699355	IGKRCEMLHDKLEE-UHFFFAOYSA-N	166.289	3.532	0	40	AHAB	
C(=C/c1cccs1)\c1ccccc1	1038965	DPAPGSNLWBQIGV-CMDGGOBGSA-N	186.279	3.919	0	40	AHAB	
Oc1ccc(Cl)cc1C1CCCC1	1850412	LZUKCYHMVDGDBK-UHFFFAOYSA-N	196.677	3.703	0	40	AHAB	in-vitro
Cc1ccccc1C(=O)CC(C)(C)C	2514132	VMITUSFJYSOWOE-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CSc1cc(C)c(Cl)c(C)c1	95729842	JGKURTFSECYXKK-UHFFFAOYSA-N	186.707	3.679	0	40	AHAB	
CC[C@@H]1C=C(C)Nc2ccccc21	408734589	YZXUULYSCNWOAJ-SNVBAGLBSA-N	173.259	3.510	0	40	AHAB	
C[C@H](O)CC[C@@H]1[C@@H](C)CCCC1(C)C	31361087	UZWOWEPOVKVMEL-SDDRHHMPSA-N	198.350	3.610	0	40	AHAB	
Cc1cc2c(cc1Cl)NCC[C@H]2C	217607582	ROFDSQKCPSUJGV-SSDOTTSWSA-N	195.693	3.568	0	40	AHAB	
CCCCCOc1cccc(S)c1	80351233	MSBWHAYRQAXZDJ-UHFFFAOYSA-N	196.315	3.544	0	40	AHAB	
C[C@@H]1CCC[C@H]1Sc1ccccc1	1725629	BHASMYJWJHTBBL-ZYHUDNBSSA-N	192.327	3.967	0	40	AHAB	
Cc1ccc(F)c(N[C@H](C)C(C)C)c1	20471728	SKJGYPIHVKIMIC-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
Cc1ccc(F)cc1NCC(C)(C)C	41051124	MCVQLMTYUHAPPD-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CC/C=C\CC/C=C/CC	83314714	LCSLWNXVIDKVGD-CGXWXWIYSA-N	138.254	3.699	0	40	AHAB	
Cc1ccc(N[C@H](C)C(C)C)c(C)c1	19877457	XBGHHISNRYZCKS-GFCCVEGCSA-N	191.318	3.760	0	40	AHAB	
CC(C)=C/C=C/C(C)(C)C	98175100	HRPDOMKMPKLUAK-SOFGYWHQSA-N	138.254	3.555	0	40	AHAB	
CC(C)Oc1ccccc1C(C)C	34080184	KPXDDAHZRPCKJH-UHFFFAOYSA-N	178.275	3.597	0	40	AHAB	in-vitro
CC(C)[C@@H]1CC[C@@H]2CCCC[C@@H]21	104356371	SOIUUNQFCZTPRO-SRVKXCTJSA-N	166.308	3.859	0	40	AHAB	
CC1=C[C@H]2CC[C@@H]1c1ccccc12	71785792	GVAVPDJCGOZHKU-MNOVXSKESA-N	170.255	3.608	0	40	AHAB	
CC(C)Nc1ccc(C(C)C)cc1	19772324	VUVJCWJOQCQPOB-UHFFFAOYSA-N	177.291	3.630	0	40	AHAB	
CCCCC(=O)c1ccc(F)c(C)c1	36156937	QUTJEYHAWZPXLB-UHFFFAOYSA-N	194.249	3.507	0	40	AHAB	
CC(C)=CC[C@H](C)c1ccccn1	13162906	ANQOMVAZDPDUOW-NSHDSACASA-N	175.275	3.541	0	40	AHAB	
c1coc(-c2cc3ccccc3o2)c1	39271247	DBFDTVVHFWCGJD-UHFFFAOYSA-N	184.194	3.693	0	40	AHAB	
CCCSc1cccc(SC)c1	95739526	BEAUKDYCVJBCAU-UHFFFAOYSA-N	198.356	3.911	0	40	AHAB	
CCc1ccccc1-c1ccccc1	1674254	DLMYHUARHITGIJ-UHFFFAOYSA-N	182.266	3.916	0	40	AHAB	
Cc1ccc(OCCC2CCC2)cc1	96511806	JDEOEEOTWCBYKM-UHFFFAOYSA-N	190.286	3.564	0	40	AHAB	
CC[C@@H](C)N[C@H](C)c1ccc(C)s1	19882849	MVNHGQFSQXLPNP-PSASIEDQSA-N	197.347	3.506	0	40	AHAB	
c1ccc2c(c1)[C@@H]1CC[C@@H]2[C@H]2CC[C@@H]21	101036348	MHNIEDDUHWIPMI-IGQOVBAYSA-N	184.282	3.687	0	40	AHAB	
CCC[C@H](C)Nc1cc(C)ccc1F	20471600	ITUIVXPYSNNYHF-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
CCCCc1ccc2c(c1)CCCC2	54962205	OOPPKRUACFCVFK-UHFFFAOYSA-N	188.314	3.908	0	40	AHAB	
CCCCCCc1cccc(C)n1	1587748	VRXHJFGBNKTNDF-UHFFFAOYSA-N	177.291	3.513	0	40	AHAB	
Cc1cc2c(cc1Cl)NCC[C@@H]2C	217607672	ROFDSQKCPSUJGV-ZETCQYMHSA-N	195.693	3.568	0	40	AHAB	
Cc1cccc(N[C@@H](C)C(C)C)c1C	19964300	RHNXIMJGILVYES-LBPRGKRZSA-N	191.318	3.760	0	40	AHAB	
Cc1cc(N[C@H](C)C(C)C)ccc1F	61117544	MDXUIWYLKBPRJL-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
Oc1ccc(/C=C/c2ccccc2)cc1	1676024	QVLMUEOXQBUPAH-VOTSOKGWSA-N	196.249	3.563	0	40	AHAB	in-vitro
C1CC2CCC[C@H]3CC[C@H](C1)C23	90751171	FZDZWLDRELLWNN-YECOWLKZSA-N	164.292	3.613	0	40	AHAB	
O[C@@H]1CCCCCCCCC[C@@H]2C[C@H]12	4100251	SPQXQKQSLNNEEN-FRRDWIJNSA-N	196.334	3.508	0	40	AHAB	
C[Si](C(C)(C)C)C(C)(C)C	195796572	WEIWBVGUSBRKNW-UHFFFAOYSA-N	157.353	3.711	0	40	AHAB	
O[C@@H]1CCCCCCCCC[C@@H]2C[C@@H]12	2028811	SPQXQKQSLNNEEN-JHJVBQTASA-N	196.334	3.508	0	40	AHAB	
CCCC(=O)c1ccc(CCC)cc1	36156617	YVDVGFKGEZPIQO-UHFFFAOYSA-N	190.286	3.622	0	40	AHAB	
Cc1[nH]c2c(ccc3ccccc32)c1C	1459899	UIEQALGRBADZNA-UHFFFAOYSA-N	195.265	3.938	0	40	AHAB	
CC(C)(C)C1CCC(F)(F)CC1	2510717	PZMAZSVVXRCWTG-UHFFFAOYSA-N	176.250	3.858	0	40	AHAB	
CCC(CC)Nc1cc(F)ccc1C	19953425	NEPKMBVNCZQYEF-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
Oc1ccc(C2CCCCCC2)cc1	1686632	AXIVAMNNBGCFOQ-UHFFFAOYSA-N	190.286	3.830	0	40	AHAB	
CCOCC[C@@H](C)CCC=C(C)C	1842427	AUAWLMMUJFEVCX-LBPRGKRZSA-N	184.323	3.796	0	40	AHAB	
Cc1cc2ccccc2c(C)c1C	1845599	RQHPYGROUIBUSW-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
O=Nc1ccc(Nc2ccccc2)cc1	3861649	OIJHFHYPXWSVPF-UHFFFAOYSA-N	198.225	3.828	0	40	AHAB	aggregator,in-vitro
C1=CC=C2CC(=C1)C=Cc1ccccc12	68568428	UWEOYSUHXNZTCO-UHFFFAOYSA-N	192.261	3.983	0	40	AHAB	
Fc1cccc2c(C3CCC3)c[nH]c12	96029513	RKROPRJHWCCXBW-UHFFFAOYSA-N	189.233	3.575	0	40	AHAB	
CCCCC(=O)c1ccc(CC)cc1	36156574	CZBSHRKLCBQIES-UHFFFAOYSA-N	190.286	3.622	0	40	AHAB	
CC[C@H](C)CC[C@H](C)CC	71789888	JEEQUUSFXYRPRK-AOOOYVTPSA-N	142.286	3.859	0	40	AHAB	
C[C@]1(C2=CCCC2)C=CC=CC1	91361850	KOZSLGUBMMPLIT-LBPRGKRZSA-N	160.260	3.619	0	40	AHAB	
C[C@H]1Cc2ccccc2C(C)(C)C1	95862988	VULJSGSVMVSVRB-JTQLQIEISA-N	174.287	3.547	0	40	AHAB	
CC(C)(C)c1ccc(C2CC2)cc1	59200329	NNTXNRPVVQIIAZ-UHFFFAOYSA-N	174.287	3.862	0	40	AHAB	
Cc1cc(-c2ccccc2C)ccc1O	65340208	YAIFKUYPOJMOFS-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	
C(=C/c1ccsc1)\c1ccccc1	984455	KLNYYUBWOQQZAE-VOTSOKGWSA-N	186.279	3.919	0	40	AHAB	
CCC[C@@H](C)Nc1ccc(C)c(F)c1	19956229	OALGNSYESDHXSX-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
Cc1ccc(/C=C/c2ccco2)cc1	16291508	XOFIXCBNDVRPTB-CMDGGOBGSA-N	184.238	3.758	0	40	AHAB	
CC(C)(C)c1ccc(C(C)(C)C)[nH]1	39274311	XCHCBBMKEGFANZ-UHFFFAOYSA-N	179.307	3.610	0	40	AHAB	in-vitro
C/C=C\CCCC/C=C\C	98090829	ZIWONNNFUQQNAZ-GLIMQPGKSA-N	138.254	3.699	0	40	AHAB	
CCO[C@@H](C)C1[C@@]2(C)CCCC[C@]12C	104281693	YFVNZQFNMOENJU-CYZMBNFOSA-N	196.334	3.628	0	40	AHAB	
ClC1=Cc2cccc3cccc1c23	1733719	IUOZUYUGGOKLEA-UHFFFAOYSA-N	186.641	3.890	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1ccccc1	20085427	NFANETBZFZGEAP-QWRGUYRKSA-N	177.291	3.533	0	40	AHAB	
CC1=C[C@@H]2[C@@H]3C=C[C@H](c4ccccc43)[C@@H]12	101036366	WBOCXLAEZXUHRP-KBUPBQIOSA-N	194.277	3.630	0	40	AHAB	
Cc1ccc(C)c2c1CCC[C@@H]2C	2016110	OIIJXQMSEYQDDI-JTQLQIEISA-N	174.287	3.743	0	40	AHAB	
CC1=C(CC[C@@H](C)N)C(C)(C)CCC1	5964187	BGYOBUXTXLLQTA-LLVKDONJSA-N	195.350	3.640	0	40	AHAB	
CC(C)c1cc[nH]c1-c1ccccc1	1085036	LYVGEQNLCUDJLI-UHFFFAOYSA-N	185.270	3.805	0	40	AHAB	
CCC[C@@H](C)CC(C)(C)C	96014334	IIYGOARYARWJBO-SECBINFHSA-N	142.286	3.859	0	40	AHAB	
CCC[C@H](C)Nc1ccccc1C	19965115	ZOAYXPRDSRHGOT-NSHDSACASA-N	177.291	3.596	0	40	AHAB	
FC(F)c1c(Cl)cccc1Cl	112731859	PUGMFROLBYGLGT-UHFFFAOYSA-N	197.011	3.931	0	40	AHAB	
Cc1c(C)c(C)c(S)c(C)c1C	20268022	TZUPAWCZQMMBGH-UHFFFAOYSA-N	180.316	3.517	0	40	AHAB	in-vitro
CC[C@H](Nc1cccc(C)c1)C(C)C	37185353	DENZJMGRSPOUII-ZDUSSCGKSA-N	191.318	3.842	0	40	AHAB	
Cc1cccc(-c2cccc(O)c2)c1C	65339919	WNMUMXBEMBZWGJ-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	
CCCCN[C@H](CC)c1ccccc1	1622063	BQNBGUDSGSWTRR-CYBMUJFWSA-N	191.318	3.527	0	40	AHAB	in-vitro
Cc1cc(C)c2sc(Cl)nc2c1	2455719	UMPCQBBRKCVELL-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	in-vitro
CCC[C@@H](C)Nc1cccc(F)c1C	43319713	QCPNWTJOKVVRGX-SECBINFHSA-N	195.281	3.735	0	40	AHAB	
O[C@@H]1CCCCCCCCC[C@H]2C[C@H]21	4100254	SPQXQKQSLNNEEN-YNEHKIRRSA-N	196.334	3.508	0	40	AHAB	
CCCCC(O)(CCC)CCCC	1587703	MMRBKQPNLMBMGI-UHFFFAOYSA-N	186.339	3.898	0	40	AHAB	
CCSc1ccc(Cl)c(F)c1	95729710	BXUSMPUNMLDACG-UHFFFAOYSA-N	190.670	3.591	0	40	AHAB	
C[C@@H]1CCC[C@@H]1Sc1ccccc1	1725631	BHASMYJWJHTBBL-PWSUYJOCSA-N	192.327	3.967	0	40	AHAB	
CCCCC=C(CC)CC	2564100	KNIRLWRQSSLZCZ-UHFFFAOYSA-N	140.270	3.923	0	40	AHAB	
CC(C)=C1CCCCCC1	2600048	ZFNODGQTFJVUPO-UHFFFAOYSA-N	138.254	3.677	0	40	AHAB	
CCCCC/C=C/C[C@@H]1CCCC1=O	5820027	QHEUOYOHVATZEB-NNNHXZLVSA-N	194.318	3.882	0	40	AHAB	endogenous,in-man
C[C@@H]1CCC[C@H](Nc2ccccc2)C1	7277028	PGDVRULABVSJJS-YPMHNXCESA-N	189.302	3.677	0	40	AHAB	in-vitro
CC[C@H](C)C(=O)c1ccc(Cl)cc1	34611701	DYAQSKLBHLESRW-QMMMGPOBSA-N	196.677	3.569	0	40	AHAB	
Cc1ccc(-c2ccccc2N)c(C)c1	967463	MGNPOCXTUXYIFK-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	
CCCCCC[C@@H](O)[C@H]1C=CCCC1	3851205	HTVUPLMPECZASJ-QWHCGFSZSA-N	196.334	3.674	0	40	AHAB	
[C-]#[N+]c1ccc(C(C)(C)C)cc1	100224213	GSCBYFBCMZYTRO-UHFFFAOYSA-N	159.232	3.535	0	40	AHAB	
CSc1cc2ccsc2s1	480676	WDPWMRMGXRTQEF-UHFFFAOYSA-N	186.326	3.685	0	40	AHAB	
COc1ccc(-c2cccc(C)c2)cc1	15441398	PGEFXSPLFJLFBA-UHFFFAOYSA-N	198.265	3.671	0	40	AHAB	
CC1=C(CC[C@H](C)N)C(C)(C)CCC1	1758854	BGYOBUXTXLLQTA-NSHDSACASA-N	195.350	3.640	0	40	AHAB	
CCC[C@H](C)Cc1ccccc1	78745942	LFBQYMCKHGBSJY-NSHDSACASA-N	162.276	3.665	0	40	AHAB	
CCCC1CCC(N[C@@H](C)CC)CC1	20564814	DXXDMIRGGSZVGH-HIFPTAJRSA-N	197.366	3.733	0	40	AHAB	
Fc1ccc2occc2c1C(F)F	1857793799	VRNXHIOVPITHMH-UHFFFAOYSA-N	186.132	3.510	0	40	AHAB	
CCCC[C@@H](CC)CCC(C)=O	1571259	BUGODZVINXTXEH-LLVKDONJSA-N	170.296	3.572	0	40	AHAB	
CCCC[C@@H]1Cc2ccccc21	68568761	JYUODQMHJMAKFR-SNVBAGLBSA-N	160.260	3.517	0	40	AHAB	
CC(C)=CCC[C@@H](C)CCC#N	2005352	XBEJNXNMXKECFF-LLVKDONJSA-N	165.280	3.673	0	40	AHAB	
Fc1ccccc1C1CCCCC1	75841075	GUYHXQLLIISBQF-UHFFFAOYSA-N	178.250	3.873	0	40	AHAB	
CCCCSC(C)(C)CC	1667911	PAENQPSFTOECFO-UHFFFAOYSA-N	160.326	3.708	0	40	AHAB	
Cc1ccc2sc(Cl)nc2c1C	2455714	VYRHPKBFYYWGCH-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	in-vitro
c1cc2ccc(-c3ccsc3)cc2[nH]1	2526992	NAIXVPHCNHBCOF-UHFFFAOYSA-N	199.278	3.896	0	40	AHAB	
CCC(CC)Nc1ccc(F)cc1C	19961185	DECKUDYEECBJJG-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1ccccc1F	20018928	VPLRWOJOKQPZQH-UWVGGRQHSA-N	195.281	3.672	0	40	AHAB	
CC[C@H]1C=C(C)Nc2ccccc21	408734588	YZXUULYSCNWOAJ-JTQLQIEISA-N	173.259	3.510	0	40	AHAB	
CCC(=O)c1c(C)cc(Cl)cc1C	98178938	QLBXMVKFULWLOV-UHFFFAOYSA-N	196.677	3.550	0	40	AHAB	
CCCCC1=Cc2ccccc2C1	55168351	RLFBCEPAILSHTL-UHFFFAOYSA-N	172.271	3.816	0	40	AHAB	
CCC[C@@H](C)[C@H](C)CCC	71789892	DOYJTLUPPPUSMD-NXEZZACHSA-N	142.286	3.859	0	40	AHAB	
CCSc1ccccc1C(C)C	80602487	NQPYUMYYGUDXOG-UHFFFAOYSA-N	180.316	3.922	0	40	AHAB	
CCCC[C@@H]1CC[C@@H](C)C1	111352550	AZIMTRHQTPSRKY-NXEZZACHSA-N	140.270	3.613	0	40	AHAB	
CC(C)CCNc1ccc(Cl)cc1	1724606	MUCXNPKHUHBTFO-UHFFFAOYSA-N	197.709	3.798	0	40	AHAB	
Fc1cc(Cl)cc(F)c1C(F)F	66323195	RPOHUQPYFMUUNF-UHFFFAOYSA-N	198.546	3.556	0	40	AHAB	
CCC[C@H](C)c1ccc(OC)cc1	34206891	YDVIPDKKTFEYMK-JTQLQIEISA-N	178.275	3.599	0	40	AHAB	
CCCCc1ccc(SC)cc1	78760310	UIDCHKMFHXJWGH-UHFFFAOYSA-N	180.316	3.751	0	40	AHAB	
CCCCCC(C)(O)CCCCC	1587682	RMTFYBCGUKERHL-UHFFFAOYSA-N	186.339	3.898	0	40	AHAB	
C(=C/c1ccccc1)\Nc1ccccc1	100073676	SBRDEWUKACUNPY-VAWYXSNFSA-N	195.265	3.769	0	40	AHAB	
CCOc1ccccc1[C@H]1C=CCC1	3204576	OTVNHJGQYSRGDK-NSHDSACASA-N	188.270	3.519	0	40	AHAB	
CCC[C@@H](C)Nc1cccc(C)c1C	19964346	PMAMMGOHICVXQO-LLVKDONJSA-N	191.318	3.904	0	40	AHAB	
CCOc1cc(C)c2ccccc2c1	71256777	FGUXVAYIWYMZKL-UHFFFAOYSA-N	186.254	3.547	0	40	AHAB	
CCCCC[C@@](C)(O)CC(C)(C)C	5551387	BIXQLJRIWQTNBK-GFCCVEGCSA-N	186.339	3.754	0	40	AHAB	
Cc1ccc(F)c(NCC(C)(C)C)c1	41051210	CUJDEAGGWCJNKO-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1ccccc1C	20550982	APYZKJXTKNWOTH-ZYHUDNBSSA-N	191.318	3.842	0	40	AHAB	
CCCc1ccc(C)c(CCC)c1O	1689943	NLYVRWIPZKNYTP-UHFFFAOYSA-N	192.302	3.606	0	40	AHAB	
CCCC1CCC(N[C@H](C)CC)CC1	20564816	DXXDMIRGGSZVGH-PNESKVBLSA-N	197.366	3.733	0	40	AHAB	
Cc1ccc(C(=O)CC(C)C)c(C)c1	36156593	LYMCRWZVJDAYLV-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC[C@H](C)CC(C)(C)CC	1699443	VRVRZZWPKABUOE-VIFPVBQESA-N	142.286	3.859	0	40	AHAB	
CCCCC/C=C\C(F)(F)F	142615561	WLPUOOBRPFNZGU-SREVYHEPSA-N	166.186	3.685	0	40	AHAB	
CCC1(CC)C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	100275919	QWQMAINGVKHIQJ-RVMXOQNASA-N	188.314	3.801	0	40	AHAB	
CC(C)c1ccc(NCC2CC2)cc1	8699719	HFEUMKPAIKQAIU-UHFFFAOYSA-N	189.302	3.632	0	40	AHAB	
CCC1=C[C@@H]2[C@H](C1)[C@@H]1C[C@H]2C=C1CC	65731393	STDXPWQTVGDGKE-RQJABVFESA-N	188.314	3.945	0	40	AHAB	
CC(C)C12CC3CC(CC(C3)C1)C2	71789881	ISDSLPMQFWIUPU-UHFFFAOYSA-N	178.319	3.859	0	40	AHAB	
Cc1ccc2c(C)ccc(C)c2c1	1592369	VGKRZAKNKJAKDN-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
CCC[C@@H](C)Nc1ccc(C)cc1F	20371383	OULXIWXJYMGKJR-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
CCCSc1ccc(SC)cc1	95739524	HEXWCLSFYHBWCM-UHFFFAOYSA-N	198.356	3.911	0	40	AHAB	
Cc1cc(Cl)ccc1C(F)F	204714861	CONNFXWQGDJYBZ-UHFFFAOYSA-N	176.593	3.586	0	40	AHAB	
CCC[C@H](O)c1ccccc1C(C)C	95729181	KQQYPPILSZBSJM-ZDUSSCGKSA-N	192.302	3.644	0	40	AHAB	
CC(C)c1nc(C(C)(C)C)cs1	75839006	MYZPYLRBIQJKOV-UHFFFAOYSA-N	183.320	3.564	0	40	AHAB	
CCCCCCSc1ccccn1	1671806	PBFOQFJGDSTHHT-UHFFFAOYSA-N	195.331	3.754	0	40	AHAB	
CCCOc1cccc2ccccc12	2168373	JOGFTFKRKDIQEK-UHFFFAOYSA-N	186.254	3.629	0	40	AHAB	
CC(C)(C)C(=O)c1ccccc1Cl	38078367	NJRIQERUHAYZII-UHFFFAOYSA-N	196.677	3.569	0	40	AHAB	
CCC[C@H](C)CC(C)(C)C	96014335	IIYGOARYARWJBO-VIFPVBQESA-N	142.286	3.859	0	40	AHAB	
Cc1ccccc1-c1cc(N)ccc1C	70994100	ZRMJQLDEVUBFHG-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	
Cc1cc2nc(Cl)sc2cc1C	11919326	XODBBWCMOHPBMI-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	in-vitro
CCCCCOc1ccccc1S	60236357	PZEPHEBEJKGATR-UHFFFAOYSA-N	196.315	3.544	0	40	AHAB	
C/C=C\CCCc1ccccc1	111336541	ORKBJNQAFQMOGC-IHWYPQMZSA-N	160.260	3.585	0	40	AHAB	
Cc1ccc(C)c2c(Cl)ccnc12	19721834	SDAPXCIJNOHLDZ-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
Cc1cccc(OCc2ccccc2)c1	1845632	FRQUHSBKTAMSDF-UHFFFAOYSA-N	198.265	3.574	0	40	AHAB	
CCC(C)(C)c1ccc(C)cc1	54962177	HTICYVWLHLMMPF-UHFFFAOYSA-N	162.276	3.683	0	40	AHAB	
CCC[C@@H](O)c1cccc(C(C)C)c1	95729191	HMCWMNPMFXUHQV-CYBMUJFWSA-N	192.302	3.644	0	40	AHAB	
Cc1ccc(NCC(C)(C)C)c(F)c1	41051207	ACGCKFCODAAMID-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CCC[C@H](CC)c1ccccc1	2037798	SLVCCWGFGQVDMN-NSHDSACASA-N	162.276	3.980	0	40	AHAB	
Cc1cc(C)c2sc(C)cc2c1	2558907	PNEAISMECMOVFA-UHFFFAOYSA-N	176.284	3.827	0	40	AHAB	
CCCCCC[C@@](C)(N)CCCC	199631060	XCGAVCSOKVCNLW-LBPRGKRZSA-N	185.355	3.864	0	40	AHAB	
CC(C)=C[C@@H](C)OCc1ccccc1	3851734	AXUMUCUDEXDAGW-GFCCVEGCSA-N	190.286	3.558	0	40	AHAB	
CSc1cccc(C(C)C)c1	77921719	JXOLTWIALSFLTO-UHFFFAOYSA-N	166.289	3.532	0	40	AHAB	
CC[C@H](C)[C@@H](C)[C@H](C)CC	248257611	LJIIBBYARMPSMT-MYJAWHEDSA-N	142.286	3.715	0	40	AHAB	
C=C(OCC)[Si](CC)(CC)CC	953019067	LQALMLLJNVLVOM-UHFFFAOYSA-N	186.371	3.584	0	40	AHAB	
Cc1cc(C)c2nc(Cl)sc2c1	2455715	DGUINEVXAOBICO-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	in-vitro
CCn1c(Cl)c(C)c2ccccc21	72220720	GMYDZFGDHDGDMS-UHFFFAOYSA-N	193.677	3.623	0	40	AHAB	
Cc1cc(Cl)cc2ccccc12	60009175	OXAHAOCNSXWPED-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
Cc1cccc(C2=CCCC2)c1	1706556	ROWPXDSIJBCEPU-UHFFFAOYSA-N	158.244	3.562	0	40	AHAB	
Cc1cc(C)c(-c2ccc[nH]2)c(C)c1	90376255	IXAJQPGYCXETAE-UHFFFAOYSA-N	185.270	3.607	0	40	AHAB	
C1CCc2c(sc3c2CCCC3)C1	1667910	YVGLPSLTCJFUMY-UHFFFAOYSA-N	192.327	3.506	0	40	AHAB	
CCc1ccc(NCC(C)(C)C)cc1	41051125	MYAWNNQIRZSVER-UHFFFAOYSA-N	191.318	3.707	0	40	AHAB	in-vitro
CC(C)c1cc(Cl)ccc1F	75838821	SPOUQQVCENNDQD-UHFFFAOYSA-N	172.630	3.603	0	40	AHAB	
C/C(=C\c1ccccc1)c1ccccn1	13282674	UUZHEBYAHWZAMP-VAWYXSNFSA-N	195.265	3.642	0	40	AHAB	
CC/C=C/CC/C=C/CC	2504800	LCSLWNXVIDKVGD-KQQUZDAGSA-N	138.254	3.699	0	40	AHAB	
C[C@H]1CCC[C@@H](Nc2ccccc2)C1	7277351	PGDVRULABVSJJS-WCQYABFASA-N	189.302	3.677	0	40	AHAB	in-vitro
CCC/C=C/N(CC(C)C)CC(C)C	100163652	IQQMZRVXHDWDGE-CMDGGOBGSA-N	197.366	3.914	0	40	AHAB	in-vitro
CC[C@@H](C)[C@@H](C)Nc1ccccc1F	20018920	VPLRWOJOKQPZQH-NXEZZACHSA-N	195.281	3.672	0	40	AHAB	
CC(C)=C(C)C(C)=C(C)C	71785513	OXAOLOBMDYZLOB-UHFFFAOYSA-N	138.254	3.699	0	40	AHAB	
COc1ccc2ccc(Cl)cc2c1	32232106	JSKREHPBRWAYNT-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
CC1=Cc2c(ccc3ccccc23)C1	72099269	BPGQLRATYHGTEK-UHFFFAOYSA-N	180.250	3.799	0	40	AHAB	
CCCCNc1cccc(C)c1C	19964338	BXEJNWJDHCQLSX-UHFFFAOYSA-N	177.291	3.515	0	40	AHAB	
CCC(CC)Nc1ccc(C)cc1	19964439	KFADCQHQXHZRRA-UHFFFAOYSA-N	177.291	3.596	0	40	AHAB	
CCCCSc1ccccc1S	95731474	XWXAKCPKOITTOX-UHFFFAOYSA-N	198.356	3.868	0	40	AHAB	
Cc1ccc(-c2ccccc2N)cc1C	2529008	JXQYCMCZJRBNKR-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	
OC1CCCCCCCCCCC1	3860295	SFVWPXMPRCIVOK-UHFFFAOYSA-N	184.323	3.652	0	40	AHAB	biogenic
C=Cc1ccc2ccc(Cl)cc2n1	39185378	BQWZIPWUDXJPBG-UHFFFAOYSA-N	189.645	3.531	0	40	AHAB	
CCC[C@@H](C)Nc1cc(C)ccc1F	20471599	ITUIVXPYSNNYHF-SNVBAGLBSA-N	195.281	3.735	0	40	AHAB	
C=C1c2ccccc2-c2ccccc21	67738097	ZYASLTYCYTYKFC-UHFFFAOYSA-N	178.234	3.729	0	40	AHAB	
[C-]#[N+]c1cc(Cl)cc(Cl)c1	95698201	DCILZQJNNCXZNI-UHFFFAOYSA-N	172.014	3.544	0	40	AHAB	
CC[C@H](C)NC1CCC(C(C)C)CC1	54554363	HHAYIWBDPVJCNN-HIFPTAJRSA-N	197.366	3.589	0	40	AHAB	
C[C@H]1CCC[C@@H]1Sc1ccccc1	1725630	BHASMYJWJHTBBL-JQWIXIFHSA-N	192.327	3.967	0	40	AHAB	
CC1=CCCCC=CCCC1	254825326	CZDVGHJZLVSCHY-UHFFFAOYSA-N	150.265	3.843	0	40	AHAB	
CCCC[C@H](CC)C(C)C	2528339	NKMJCVVUYDKHAV-JTQLQIEISA-N	142.286	3.859	0	40	AHAB	
Cc1cc(=S)[nH]c2c(C)cccc12	5932126	IDKGGDCCFSDICC-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
CC(C)C[C@H]1CCC[C@H](CC(C)C)N1	34528953	UMEAZVHLJSCGNV-CHWSQXEVSA-N	197.366	3.589	0	40	AHAB	
Cc1cccc2cc(C)c(C)c-2c1	54649287	SUKAVBUFDHKUKZ-UHFFFAOYSA-N	170.255	3.717	0	40	AHAB	
CC(C)[C@@H](C)Nc1ccc(Cl)cc1	19921165	PWNCDEYFOBPDKT-SECBINFHSA-N	197.709	3.796	0	40	AHAB	
CCC(C)(C)C(=O)c1ccc(C)s1	54402078	QIVWRJWFCKJMAA-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
CC(C)=C1[C@H]2CC[C@@H]1c1ccccc12	68571820	LKPODQYMUXPGQW-BETUJISGSA-N	184.282	3.998	0	40	AHAB	
CCCc1ccc(SCC)cc1	90191420	QFEWDPBAPBNONB-UHFFFAOYSA-N	180.316	3.751	0	40	AHAB	
CCC1=C[C@H]2[C@H]3C=C(CC)[C@@H](C3)[C@@H]2C1	100490569	STDXPWQTVGDGKE-IGQOVBAYSA-N	188.314	3.945	0	40	AHAB	
Cc1ccc(C)c(-c2ccc(O)cc2)c1	32009646	MTTNCEYWVWDFSZ-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	
Cc1cc(Cl)c(Cl)c(Cl)c1	2034470	DYBIAGHGODIVSM-UHFFFAOYSA-N	195.476	3.955	0	40	AHAB	
Cc1ccc(F)cc1N[C@@H](C)C(C)C	19953522	QERICFSUFVZNHD-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
CCC[C@@](F)(Cl)C(F)(F)Cl	91251899	OIIDGVNKDVSPHP-BYPYZUCNSA-N	195.011	3.523	0	40	AHAB	
O=C1CCC(CC2CCCCC2)CC1	1697890	AFOABYXFOGIGIS-UHFFFAOYSA-N	194.318	3.716	0	40	AHAB	
CC(C)CCC[C@H](C)NC1CCCC1	7989132	QIQPEMQWPVPFFX-LBPRGKRZSA-N	197.366	3.733	0	40	AHAB	
CC[C@@H](C)N[C@H](CC)c1ccccc1	19882016	RIALDHSIJVEYHS-DGCLKSJQSA-N	191.318	3.526	0	40	AHAB	
CCCCCC(=O)c1ccc(C)cc1	5417874	OGRXDZGVASXMGD-UHFFFAOYSA-N	190.286	3.758	0	40	AHAB	
CCSc1cccc(OC(C)C)c1	95729695	RIWUKBXEUIMHFN-UHFFFAOYSA-N	196.315	3.586	0	40	AHAB	
CC(C)CCCCC(C)C	1693348	KEVMYFLMMDUPJE-UHFFFAOYSA-N	142.286	3.859	0	40	AHAB	
CC[C@@H](C)C(=O)c1ccc(Cl)cc1	34611699	DYAQSKLBHLESRW-MRVPVSSYSA-N	196.677	3.569	0	40	AHAB	
Cc1cc(Cl)c(Cl)cc1C	98181714	RLFZGSWNWDLFOM-UHFFFAOYSA-N	175.058	3.610	0	40	AHAB	
C/C=C/C=C/C(CC)CC	98175103	MLHMTLAGRGIGRQ-NUXDXBQRSA-N	138.254	3.555	0	40	AHAB	
CCCC(F)(F)c1ccccc1	72265636	OVPBZGXZXHVLQV-UHFFFAOYSA-N	170.202	3.579	0	40	AHAB	
C[C@@H]1CC[C@H]2CCCC[C@@H]2C1	78244457	GREARFRXIFVLGB-GMTAPVOTSA-N	152.281	3.613	0	40	AHAB	
Sc1ccc2cc(Cl)ccc2c1	82048874	UNDQDTFBOZKROF-UHFFFAOYSA-N	194.686	3.782	0	40	AHAB	
Clc1cc(Cl)c(Cl)s1	2244224	AZIFHMYTYFPVMV-UHFFFAOYSA-N	187.478	3.708	0	40	AHAB	
CCC(CC)C[C@@H]1CCCCC1=O	1598533	WSPDDGNMUGFUHR-NSHDSACASA-N	182.307	3.572	0	40	AHAB	
Cc1ccc(C)c(CC(C)C)c1	2002677	IWEUJYZCURHZFV-UHFFFAOYSA-N	162.276	3.502	0	40	AHAB	
CC(C)C(C)(C)[C@@H]1CCC(=O)[C@@H](C)C1	2077786	FPDCOXAYRBJKJJ-WDEREUQCSA-N	196.334	3.674	0	40	AHAB	biogenic
C/C=C/c1ccc2ccccc2c1	1704048	VTBGENTZANWBTA-GORDUTHDSA-N	168.239	3.873	0	40	AHAB	
CCC1CCC(N[C@H](C)C(C)C)CC1	20306224	OOFIEEKDMCFOOO-PNESKVBLSA-N	197.366	3.589	0	40	AHAB	
CCO[C@@H](C)C1[C@]2(C)CCCC[C@]12C	45027826	YFVNZQFNMOENJU-WODVXLOZSA-N	196.334	3.628	0	40	AHAB	
CCCOc1cc(SC)ccc1C	95732994	GIVUXJNQHDFUMD-UHFFFAOYSA-N	196.315	3.506	0	40	AHAB	
C/C=C/n1cccc1-c1ccccc1	6361237	GJFVDRNIEQMYAJ-WTDSWWLTSA-N	183.254	3.646	0	40	AHAB	
CC=C1[C@@H]2CC[C@H]1c1ccccc12	71785921	BQUSOZIIPPBKME-BETUJISGSA-N	170.255	3.608	0	40	AHAB	
Cc1cc(C)c2ccc(=S)[nH]c2c1	72207212	PFIOVSNPYFPLQF-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
CC[C@@H](C)C(=O)c1cccc(Cl)c1	34529746	HICYIGQVEOLXJO-MRVPVSSYSA-N	196.677	3.569	0	40	AHAB	
Clc1cc(Cl)c2ccncc2c1	82767272	LRTAHCUSBZEOBO-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
C[C@H]1CC[C@H](C)c2ccccc21	95891340	KNQXALMJMHIHQH-UWVGGRQHSA-N	160.260	3.687	0	40	AHAB	
Cc1cc(=S)c2ccccc2s1	568039	OPFHNXXKRKLZGV-UHFFFAOYSA-N	192.308	3.939	0	40	AHAB	
Cc1ccc2[nH]c(C)cc(=S)c2c1	6533909	KGNSVSOLXJLRIJ-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	
CC[C@@H](C)CC[C@H](C)CC	2389869	JEEQUUSFXYRPRK-NXEZZACHSA-N	142.286	3.859	0	40	AHAB	
CSc1c(C)c(C)c(C)c(C)c1C	2577659	DJMDIUMNWVMVCL-UHFFFAOYSA-N	194.343	3.951	0	40	AHAB	
S=c1sc2ccccc2s1	345307	PTYIRFMMOVOESN-UHFFFAOYSA-N	184.310	3.692	0	40	AHAB	in-vitro
CC[C@H]1CC[C@H]2CCCC[C@H]12	90415631	UFNZMDCZLZUHRJ-HBNTYKKESA-N	152.281	3.613	0	40	AHAB	
Cc1cccc(C2CCCCC2)c1O	1467750	YCUALLYXPZGZFN-UHFFFAOYSA-N	190.286	3.748	0	40	AHAB	
Cc1ccc(NCc2ccccc2)cc1	1586389	KEVOWRWHMCBERP-UHFFFAOYSA-N	197.281	3.607	0	40	AHAB	
CCC(CC)(CC)c1ccc(N)cc1	34414609	IJEHEKIXRBWUCL-UHFFFAOYSA-N	191.318	3.737	0	40	AHAB	
CC(C)c1ccccc1-c1ccccn1	88187503	IBJXBKCBXIGQRN-UHFFFAOYSA-N	197.281	3.872	0	40	AHAB	
CCCCCC[C@H](O)C1CCCC1	2077722	INYVLTJGOFRLEA-LBPRGKRZSA-N	184.323	3.508	0	40	AHAB	
c1ccc2c(c1)[C@H]1CC[C@@H]2[C@H]2CC[C@H]12	71785414	MHNIEDDUHWIPMI-XJFOESAGSA-N	184.282	3.687	0	40	AHAB	
CC(C)CSc1cccc(S)c1	95731657	FRLUGXMOVVJHMI-UHFFFAOYSA-N	198.356	3.723	0	40	AHAB	
C/C(=C/c1ccccc1)c1ccccn1	4817541	UUZHEBYAHWZAMP-QXMHVHEDSA-N	195.265	3.642	0	40	AHAB	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)O1	12656702	DMDUUBPBJUFSCD-NQBHXWOUSA-N	196.334	3.770	0	40	AHAB	biogenic
CC(C)=C/C=C\c1ccccc1C	95611640	VQNMPXFAIUOIBX-POHAHGRESA-N	172.271	3.974	0	40	AHAB	
CCCC[C@H]1Cc2ccccc21	68568763	JYUODQMHJMAKFR-JTQLQIEISA-N	160.260	3.517	0	40	AHAB	
Cc1ccc2c(c1C)N[C@@H](C)C[C@@H]2C	1241944	WIDSWFNCHJKVGT-UWVGGRQHSA-N	189.302	3.611	0	40	AHAB	aggregator
C=COC(=O)CCCCCC(C)(C)C	2149858	TVFJAZCVMOXQRK-UHFFFAOYSA-N	198.306	3.670	0	40	AHAB	
CCC[C@@H](C)Nc1cc(F)ccc1F	19907922	UFGATQFMNHOAFW-MRVPVSSYSA-N	199.244	3.565	0	40	AHAB	
OC1CCC(CC2CCCCC2)CC1	1694733	QYZFQZJJSMHXOK-UHFFFAOYSA-N	196.334	3.508	0	40	AHAB	
C[C@@]12CC3CC(Cl)(C1)C[C@](C)(C3)C2	66055322	PXDRFQZLDWZHPX-WSVSKBAQSA-N	198.737	3.974	0	40	AHAB	in-vitro
C[C@@H]1CC[C@@H](C)c2ccccc21	95891341	KNQXALMJMHIHQH-NXEZZACHSA-N	160.260	3.687	0	40	AHAB	
Cc1cc(C)cc(C(=O)C(C)(C)C)c1	2514240	FMNXLYMFSXVBHT-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC(C)(C)c1csc(C2CCC2)n1	95093897	KJSKLAZZZWYVIA-UHFFFAOYSA-N	195.331	3.708	0	40	AHAB	
C1=C[C@H](c2ccccc2)c2ccccc21	3198815	PXORBAGTGTXORO-OAHLLOKOSA-N	192.261	3.845	0	40	AHAB	
C=C/C=C\C=C\CCCCC	83316744	JQQDKNVOSLONRS-BABZSUFTSA-N	150.265	3.865	0	40	AHAB	
Cc1ccc(Cl)c(C2CC2)c1	201684793	XLADCWMUAOYPCF-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
Cc1cccc(NC2CCCCC2)c1	19772144	MFYOHQBTTUJENW-UHFFFAOYSA-N	189.302	3.740	0	40	AHAB	
CC(C)N[C@@H]1CCCC[C@H]1C(C)(C)C	19880409	QAIKBVVFPLUUPE-VXGBXAGGSA-N	197.366	3.589	0	40	AHAB	
CC[C@H](C)N[C@H](C)c1ccc(C)s1	19882850	MVNHGQFSQXLPNP-WCBMZHEXSA-N	197.347	3.506	0	40	AHAB	
CCCCc1ccc2[nH]ccc2c1	78279097	STXMJHGFWZIZBO-UHFFFAOYSA-N	173.259	3.511	0	40	AHAB	
C=Cc1ccc(C(=O)CC(C)C)cc1	148122436	RJUHTSJFUDLJIV-UHFFFAOYSA-N	188.270	3.558	0	40	AHAB	
C[Si](C)(C)/C=C/c1ccccc1	195755435	FIONWRDVKJFHRC-MDZDMXLPSA-N	176.335	3.577	0	40	AHAB	
CSc1ccc2ccccc2c1	2023114	SSKUUDUKJMIOKQ-UHFFFAOYSA-N	174.268	3.562	0	40	AHAB	
CCCCCCC1CCC(=O)CC1	1577482	QQBCXOPRVOCINO-UHFFFAOYSA-N	182.307	3.716	0	40	AHAB	
Cc1nc(Cl)c2ccccc2c1C	201588779	GBRNRZVDBIEXGU-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CC(C)(C)/C=C/C=C/[C@H](O)C(C)(C)C	95611645	XWBBMWOOEWPOST-LFWDENDPSA-N	196.334	3.552	0	40	AHAB	
Cc1ccc(CNc2ccccc2)cc1	1606288	LFPDICHOBQRBKC-UHFFFAOYSA-N	197.281	3.607	0	40	AHAB	in-vitro
Cc1ccc(N[C@H](C)CC(C)C)cc1	19964418	YHOUVIIZJVMGPN-GFCCVEGCSA-N	191.318	3.842	0	40	AHAB	
C=Cc1ccc(Oc2ccccc2)nc1	72225189	BLQUDKQWGKFCMK-UHFFFAOYSA-N	197.237	3.517	0	40	AHAB	
FC(F)c1ccc(Cl)cc1Cl	112731856	CYZYZJBQFLOMLF-UHFFFAOYSA-N	197.011	3.931	0	40	AHAB	
Cc1ccc(C(F)F)cc1Cl	200020386	IVKAQYMKWGGBRB-UHFFFAOYSA-N	176.593	3.586	0	40	AHAB	
CCc1ccc(Cc2ccccc2)cc1	1598547	HSHDPVRGPKOGME-UHFFFAOYSA-N	196.293	3.840	0	40	AHAB	
Clc1cc2ccncc2cc1Cl	39251474	RFVKAFQMHHUEAZ-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
CCC(CC)C(=O)c1sccc1C	42728585	VGIPWIVXRCEWNB-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
FC(F)(c1ccccc1)C1CCC1	77011828	XJNDWTCTQDMWJT-UHFFFAOYSA-N	182.213	3.579	0	40	AHAB	
CC(C)=CCC/C(C)=C/CC[C@@H](C)O	1808775	LYFDNQZGOHRKNK-CNELAYHGSA-N	196.334	3.840	0	40	AHAB	biogenic
Cc1ccc2c(C)c(C)ccc2c1	2558880	GQYLQOBVKLBZPU-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
CCCCC(=O)c1ccc(C)c(C)c1	36156579	OTEYXUIWZPUDBL-UHFFFAOYSA-N	190.286	3.676	0	40	AHAB	
CCC(CC)Nc1ccc(C)cc1F	20371943	BHDRVAISOJBCCY-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
CCNc1ccc(-c2ccccc2)cc1	35022250	PUNRUIIELSYZPH-UHFFFAOYSA-N	197.281	3.785	0	40	AHAB	
[C-]#[N+]c1ccc2c(c1)Cc1ccccc1-2	55850297	XRWFIFCBRNLOOP-UHFFFAOYSA-N	191.233	3.809	0	40	AHAB	
CC(C)CC(=O)C[C@@H](C)CC(C)C	1851015	GFWVDQCGGDBTBS-NSHDSACASA-N	184.323	3.674	0	40	AHAB	
Cc1ccccc1SC(F)(F)F	2540458	LDOBUJQKSMQKPK-UHFFFAOYSA-N	192.205	3.607	0	40	AHAB	
CC(C)(C)c1cccc(C2CC2)c1	200719349	AZNWLDYJBMLTHI-UHFFFAOYSA-N	174.287	3.862	0	40	AHAB	
CC[C@H](C)[C@H](C)Nc1ccccc1C	20550988	APYZKJXTKNWOTH-JQWIXIFHSA-N	191.318	3.842	0	40	AHAB	
Cc1ccc2c(Cl)cc(C)nc2c1	39256125	HFLSHUULSRGNCF-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCCC[C@H](O)c1ccccc1Cl	1597489	GKJCFLAJULLNGB-NSHDSACASA-N	198.693	3.564	0	40	AHAB	
CC1=C[C@H]2[C@@H]3C=C[C@H](c4ccccc43)[C@@H]12	101036363	WBOCXLAEZXUHRP-APIJFGDWSA-N	194.277	3.630	0	40	AHAB	
CC(C)N[C@@H]1CCCC[C@@H]1C(C)(C)C	19880406	QAIKBVVFPLUUPE-NWDGAFQWSA-N	197.366	3.589	0	40	AHAB	
CC(=O)C(CC=C(C)C)CC=C(C)C	1841047	XQRBPMRCHFTCNL-UHFFFAOYSA-N	194.318	3.904	0	40	AHAB	
CC[C@@H](C)C(C)[C@H](C)CC	2563453	LJIIBBYARMPSMT-RKDXNWHRSA-N	142.286	3.715	0	40	AHAB	
Cc1ccc(O)c(C2=CCCCC2)c1	62701915	PMCKMCRTKPHOGO-UHFFFAOYSA-N	188.270	3.658	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1ccc(F)cc1	19978804	VIGJSXVZPBZQDF-ZJUUUORDSA-N	195.281	3.672	0	40	AHAB	
Cc1cc(C)cc(C(=O)CC(C)C)c1	37745995	JLGDUZNDVTURPO-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC[C@H]1CC[C@@H]2CCCC[C@H]12	90415633	UFNZMDCZLZUHRJ-GARJFASQSA-N	152.281	3.613	0	40	AHAB	
CC(=O)CCC1[C@H](C)CC(C)C[C@H]1C	1679647	OBMQMVPCGBYTFY-QRVCZOOMSA-N	196.334	3.674	0	40	AHAB	
C[C@H]1CC[C@H]2C(C)(C)CCC[C@@]2(C)O1	2124309	DMDUUBPBJUFSCD-GMXVVIOVSA-N	196.334	3.770	0	40	AHAB	
c1csc(-c2ccc3cc[nH]c3c2)c1	2527003	KIHGQIOEKNMYHK-UHFFFAOYSA-N	199.278	3.896	0	40	AHAB	in-vitro
Cc1cc2ccnc(Cl)c2cc1C	71482427	CYFFHNULMIKXQG-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
C/C=C/CCCc1ccccc1	2545210	ORKBJNQAFQMOGC-NSCUHMNNSA-N	160.260	3.585	0	40	AHAB	
C1CC2CCC[C@@H]3CC[C@@H](C1)C23	90751173	FZDZWLDRELLWNN-BFUDSRACSA-N	164.292	3.613	0	40	AHAB	
C(=C\c1cccs1)\c1cccs1	32232215	AYBFWHPZXYPJFW-WAYWQWQTSA-N	192.308	3.980	0	40	AHAB	
CC(C)c1cc(F)cc(C(C)C)c1N	1776010918	ZIUMEJRMQJELRO-UHFFFAOYSA-N	195.281	3.655	0	40	AHAB	
c1cc(C2CCCCC2)cs1	1442954	FGHYZEFIPLFAOC-UHFFFAOYSA-N	166.289	3.796	0	40	AHAB	
c1cc2cc(-c3ccsc3)ccc2[nH]1	2526979	IIHUKJUKXSIOCN-UHFFFAOYSA-N	199.278	3.896	0	40	AHAB	
CCc1ccc(O)c(C2=CCCC2)c1	62701904	RPHHSQFWFVWZKC-UHFFFAOYSA-N	188.270	3.522	0	40	AHAB	
CCC/C=C\C(F)(F)C(F)(F)F	388401692	OKZFBHASCZELTH-PLNGDYQASA-N	188.139	3.540	0	40	AHAB	
Oc1ccc(Cl)cc1C1=CCCC1	62701910	DGTAEGZZEVMBCP-UHFFFAOYSA-N	194.661	3.613	0	40	AHAB	
C[C@@H]1C[C@@H](c2ccccc2)CCS1	1226853	BTNDCHWOHKVDLC-PWSUYJOCSA-N	192.327	3.686	0	40	AHAB	
Cc1ccc(-c2ccccc2)s1	5241107	NEKXRPVOSZHILM-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
CC[C@@H](C)[C@H](C)Nc1ccc(C)cc1	21011986	UHRLMHZPLPIFCG-NEPJUHHUSA-N	191.318	3.842	0	40	AHAB	
Cc1ccc(C)c2c1CCC[C@H]2C	95862989	OIIJXQMSEYQDDI-SNVBAGLBSA-N	174.287	3.743	0	40	AHAB	
Cc1cccc(OCCC2CCC2)c1	96511807	XWAGKHUKUUONAA-UHFFFAOYSA-N	190.286	3.564	0	40	AHAB	
CCC/C(C)=C/c1ccc(CC)cn1	37866097	CXYPKJUEWLNVBN-PKNBQFBNSA-N	189.302	3.847	0	40	AHAB	
CCc1c(C)[nH]c2ccc(Cl)cc12	83530022	VCKSJMIUNWXQDR-UHFFFAOYSA-N	193.677	3.692	0	40	AHAB	
CC[C@H]1CCCc2ccccc21	104047315	AXLCNVVQTVIXDG-JTQLQIEISA-N	160.260	3.517	0	40	AHAB	
CCc1ccc(NC2CCCC2)cc1	19955124	BNGIMQUNLVTFCI-UHFFFAOYSA-N	189.302	3.604	0	40	AHAB	
ClC1(Cl)[C@H]2/C=C/CCCC[C@@H]21	104153442	LARKDHBCEGKWAJ-VKTMEOEOSA-N	191.101	3.537	0	40	AHAB	
CCCCc1cncc(CCCC)c1	1689944	PJOMZRGTNZQMMB-UHFFFAOYSA-N	191.318	3.767	0	40	AHAB	in-vitro
Clc1cc(Cl)c2occc2c1	6119186	CVNAFCXYJALQGV-UHFFFAOYSA-N	187.025	3.740	0	40	AHAB	
CSc1cccc(C(C)(C)C)c1	95729833	UKYJBXNBSVYJRF-UHFFFAOYSA-N	180.316	3.706	0	40	AHAB	
Cc1cc(F)ccc1N[C@H](C)C(C)C	19961264	VOHXLICGAFPACX-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
CC[C@H](c1ccccc1)C(F)(F)F	72265625	KZMVVDRHYXFXMR-SECBINFHSA-N	188.192	3.743	0	40	AHAB	
Cc1ccc(C)c2c1CC[C@@H]2C(C)C	2046201	SYZPDVVRUSXHRA-GFCCVEGCSA-N	188.314	3.989	0	40	AHAB	
Cc1cccc(C)c1NCC1CCC1	83838662	SWRVJWGBKLMZQC-UHFFFAOYSA-N	189.302	3.515	0	40	AHAB	
Cc1ccc(C)c(C(=O)C(C)(C)C)c1	2514237	RLPMIFXUCYUHTO-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CCCCNc1cc(C)cc(C)c1	19953037	VCWWOGWOGPOLTC-UHFFFAOYSA-N	177.291	3.515	0	40	AHAB	
CCOc1ccc(-c2ccccc2)cc1	1648198	QRYTXFUBAZNNBP-UHFFFAOYSA-N	198.265	3.752	0	40	AHAB	
FC(F)Sc1ccc(Cl)cc1	2572377	QTCXRGOEMOHKSK-UHFFFAOYSA-N	194.633	3.655	0	40	AHAB	
COc1ccccc1/C=C\CC(C)C	95611648	KHBWDLYSWXDUJM-TWGQIWQCSA-N	190.286	3.755	0	40	AHAB	
c1ccc2coc3cccc(c1)c23	1857507	LVPPKGKYUKHMAB-UHFFFAOYSA-N	168.195	3.586	0	40	AHAB	
CCC[C@@H](CC)c1ccccc1	2037797	SLVCCWGFGQVDMN-LLVKDONJSA-N	162.276	3.980	0	40	AHAB	
CCC1(CC)C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21	100275922	QWQMAINGVKHIQJ-ZDEQEGDKSA-N	188.314	3.801	0	40	AHAB	
CCCC/C=C/CCCCCCO	2035700	WWDOVTHLTQFGOZ-AATRIKPKSA-N	184.323	3.676	0	40	AHAB	
CCCC(=O)c1cccc(Cl)c1C	49811675	DJHOLLLRTSQETG-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CCCC/C=C\c1ccccc1	78102492	KETWBQOXTBGBBN-TWGQIWQCSA-N	160.260	3.890	0	40	AHAB	
c1cc2c3c(cccc3c1)N=S=N2	104148068	AXVWZZGAEDKFOT-UHFFFAOYSA-N	186.239	3.566	0	40	AHAB	
CC(C)c1ccc(C(C)C)c(O)c1	2165950	VFNUNYPYULIJSN-UHFFFAOYSA-N	178.275	3.639	0	40	AHAB	endogenous,in-man
CC(=O)CC[C@H](C)CCCC(C)C	44082524	JLUPXNKKEGLDEO-LLVKDONJSA-N	184.323	3.818	0	40	AHAB	
c1csc(Sc2cccs2)c1	161195	AKYIWBKPINOXJY-UHFFFAOYSA-N	198.337	3.961	0	40	AHAB	
Cc1cc(C)c2[nH]c(Cl)c(C)c2c1	72220723	TUSHQSPKNCINKY-UHFFFAOYSA-N	193.677	3.747	0	40	AHAB	
CC(C)C/C=C\c1ccccc1F	95611762	OECLAIXLBABSHB-YVMONPNESA-N	178.250	3.885	0	40	AHAB	
CCc1ccc(CC)c(CC)c1CC	1727333	FEWANSQOXSIFOK-UHFFFAOYSA-N	190.330	3.936	0	40	AHAB	
CCC(C)(C)NC(C)(C)CC(C)(C)C	2557914	RMRFHMLPQSZGLP-UHFFFAOYSA-N	199.382	3.979	0	40	AHAB	
CC(C)(C)c1c(N)ccc2ccccc12	77011615	SETIVQDQMWTAMK-UHFFFAOYSA-N	199.297	3.720	0	40	AHAB	
C=Cc1ccc(C(=O)[C@H](C)CC)cc1	382684144	DBBFQTWIPRVLEV-SNVBAGLBSA-N	188.270	3.558	0	40	AHAB	
CC(C)C(C)(C)[C@H]1C[C@@H](C)CCC1=O	2077882	SXIUIPPKUPTKJE-QWRGUYRKSA-N	196.334	3.674	0	40	AHAB	biogenic
Cc1ccccc1CNc1ccccc1	19879230	AOSFOUJNRGDVQR-UHFFFAOYSA-N	197.281	3.607	0	40	AHAB	
CC[C@@H](C)NC1CCC(C(C)C)CC1	54554362	HHAYIWBDPVJCNN-PNESKVBLSA-N	197.366	3.589	0	40	AHAB	
CCC[C@H](O)c1ccc(C(C)C)cc1	32008602	MNJZFXYBDXXDBR-ZDUSSCGKSA-N	192.302	3.644	0	40	AHAB	
Cc1ccc(NC2CCCC2)c(C)c1	19877361	AIHZIMOHPZPPNK-UHFFFAOYSA-N	189.302	3.658	0	40	AHAB	
Cc1ccccc1N[C@@H](C)CC(C)C	19964977	YLYJRWGUPWPULF-LBPRGKRZSA-N	191.318	3.842	0	40	AHAB	
CCSc1ccc(CC(C)C)cc1	95729745	UCZUQXSJFWZXTL-UHFFFAOYSA-N	194.343	3.997	0	40	AHAB	
CC(C)(C)c1c(F)cccc1Cl	114621867	GAXYVJSJOCHJDF-UHFFFAOYSA-N	186.657	3.777	0	40	AHAB	
CCCCCCC1SCCS1	1672022	LDYBPPMJSITJHN-UHFFFAOYSA-N	190.377	3.763	0	40	AHAB	
Cc1ccc(C)c(NCC(C)(C)C)c1	41051141	XSZBJFJAOUIZDB-UHFFFAOYSA-N	191.318	3.761	0	40	AHAB	
CC(C)Cc1c[nH]c2cccc(F)c12	98213774	UGZDUCJMAKIQCW-UHFFFAOYSA-N	191.249	3.506	0	40	AHAB	
CC1(C)CC2CCC1(C)CC2	575421842	BVWYFFNJLMCGOT-UHFFFAOYSA-N	152.281	3.613	0	40	AHAB	
CCCCC[C@@H](CC)[C@H](CC)CO	1716858	DRWVNGLGSWMTLE-VXGBXAGGSA-N	186.339	3.611	0	40	AHAB	
Cc1ccc2c(c1)[C@@H](C)CC2(C)C	2042178	IFTPCJVDQPZZNQ-JTQLQIEISA-N	174.287	3.780	0	40	AHAB	
CCCCNc1ccc(C)cc1C	19877522	VPPMCOXHDCQTKU-UHFFFAOYSA-N	177.291	3.515	0	40	AHAB	
Cc1ccc(NCC(C)(C)C)c(C)c1	41051066	DMIBETNOTRIANH-UHFFFAOYSA-N	191.318	3.761	0	40	AHAB	
CO[C@H]1CCCC[C@@H]1C1CCCCC1	1589912	JCXXNBHNIXJAIA-OLZOCXBDSA-N	196.334	3.772	0	40	AHAB	
CC[C@H](C)N[C@H]1C[C@H](C)CC(C)(C)C1	35708345	ZAEGLLYPDBDOQY-SRVKXCTJSA-N	197.366	3.589	0	40	AHAB	
Cc1cnc2c(C)cccc2c1Cl	72236936	VSAKKYYHSVQMEN-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	in-vitro
CCSc1cccc(SC)c1	95729742	MTAUNHROPUOFLG-UHFFFAOYSA-N	184.329	3.521	0	40	AHAB	
C[C@H](O)CC[C@H]1[C@@H](C)CCCC1(C)C	31361089	UZWOWEPOVKVMEL-SRVKXCTJSA-N	198.350	3.610	0	40	AHAB	
CC1(c2ccccc2)C=CC=CC=C1	68571786	LEEBZZMJSBOXJV-UHFFFAOYSA-N	182.266	3.627	0	40	AHAB	
COc1ccc2cc(C3CC3)ccc2c1	34604494	UMCGAUJIMZIPRH-UHFFFAOYSA-N	198.265	3.726	0	40	AHAB	
ClC1(Cl)[C@H]2CCCCCC[C@H]21	164122	PAGIOBTVNAWNLN-OCAPTIKFSA-N	193.117	3.761	0	40	AHAB	
CCOc1cc(C(C)C)ccc1C	2557900	DOTAGKFIHPPPTK-UHFFFAOYSA-N	178.275	3.517	0	40	AHAB	endogenous,in-man
Sc1cccc(-c2ccccc2)c1	34500507	KAPVNBHFGIODTQ-UHFFFAOYSA-N	186.279	3.642	0	40	AHAB	
Cc1ccc2ccc(Cl)cc2c1	59114639	MYOFXXPVUBKTPC-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CCSc1ccc(F)c(Cl)c1	95729686	CAPSHHPJJXIZQN-UHFFFAOYSA-N	190.670	3.591	0	40	AHAB	
CCCN(CCC)c1cccc(C)c1	2525136	DUFIFXVQSKZLTB-UHFFFAOYSA-N	191.318	3.621	0	40	AHAB	
CCC[C@@H]1CCCC[C@@H]1C	2545201	BVYJEKBXVYKYRA-VHSXEESVSA-N	140.270	3.613	0	40	AHAB	
CC[C@H](C)C(=O)c1ccc(C)cc1C	36941007	UQBHHUGHJWVMTJ-JTQLQIEISA-N	190.286	3.532	0	40	AHAB	
CC(C)=CCCc1ccccc1	68564078	BQSTVJJQKIGSLL-UHFFFAOYSA-N	160.260	3.585	0	40	AHAB	
FC(F)c1ccccc1C(F)F	2540298	AIWAUVIVGXKCEZ-UHFFFAOYSA-N	178.128	3.562	0	40	AHAB	
Cc1ccc(NCC(C)(C)C)cc1F	41051126	SDRAMHAPYSUTSZ-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
Cc1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	3958181	KPOGTYJRJVJPBN-JTQLQIEISA-N	199.297	3.601	0	40	AHAB	
CC(C)c1csc(C2CCC2)n1	95093895	CHLOATRCTCFPON-UHFFFAOYSA-N	181.304	3.534	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1ccccc1C	20550984	APYZKJXTKNWOTH-CMPLNLGQSA-N	191.318	3.842	0	40	AHAB	
CCCCCC[C@H](N)c1ccc(C)o1	72209805	XBMPQXNXICZHPT-NSHDSACASA-N	195.306	3.558	0	40	AHAB	
Cc1ccc([C@H](F)C(F)(F)F)cc1	78206535	SADILGTUZRVXOR-QMMMGPOBSA-N	192.155	3.568	0	40	AHAB	
CCCC(=O)c1ccc(C)cc1Cl	168718658	GOZVPFORONNLPH-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CCC(CC)Nc1ccccc1C	19964998	LVEJDKWRMAFXRX-UHFFFAOYSA-N	177.291	3.596	0	40	AHAB	
Cc1ccc(C)n1C1CCCCC1	3268273	HTMSMLRWXSENLO-UHFFFAOYSA-N	177.291	3.610	0	40	AHAB	
Cc1ccc(C)c(C(=O)CC(C)C)c1	32008302	ZMHQPQGICUCIRI-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
C1=C[C@H]2CC[C@@H]1C[C@@H]2c1ccccc1	104084112	NRRAOAIQRGVJTN-KWCYVHTRSA-N	184.282	3.756	0	40	AHAB	
CCC(C)(C)C(=O)c1cccc(C)c1	2514175	BADFBYVDQVSVMG-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CC[C@@H](Nc1ccccc1C)C(C)C	37216373	DZGIIIKYIMZQCJ-GFCCVEGCSA-N	191.318	3.842	0	40	AHAB	
Fc1cc(Cl)c(Cl)cc1Cl	71617576	BPLBJDXWALACBD-UHFFFAOYSA-N	199.439	3.786	0	40	AHAB	
CC(C)CCN[C@H](C)C1CCCCC1	37199833	PFOYSFOMMGILBG-GFCCVEGCSA-N	197.366	3.591	0	40	AHAB	
CC[C@@H](C)C(=O)c1ccccc1Cl	82561336	KFXDPHAJMLGVHT-MRVPVSSYSA-N	196.677	3.569	0	40	AHAB	
CCCC[C@@](CC)(CCC)CCN	1730874	MUKCILQCQDMOGG-GFCCVEGCSA-N	185.355	3.722	0	40	AHAB	
Cc1ccccc1N[C@H](C)CC(C)C	19964976	YLYJRWGUPWPULF-GFCCVEGCSA-N	191.318	3.842	0	40	AHAB	
[C-]#[N+]c1c(C)cccc1C(C)C	95697902	MBGMUQMOLOJVFX-UHFFFAOYSA-N	159.232	3.669	0	40	AHAB	
CC(C)[C@@H](C)Nc1cccc(Cl)c1	19920400	QJRVQHADQOMOGV-SECBINFHSA-N	197.709	3.796	0	40	AHAB	
CCCC(=O)c1cccc(C(C)C)c1	95729422	KANGGZSKTQBMDJ-UHFFFAOYSA-N	190.286	3.793	0	40	AHAB	
CCC1=CC=C[C@@H]1[Si](C)(C)C	195817143	URFZNXSMXZWHQE-JTQLQIEISA-N	166.340	3.601	0	40	AHAB	
CCC/C=C/C(F)(F)C(F)(F)F	98210404	OKZFBHASCZELTH-SNAWJCMRSA-N	188.139	3.540	0	40	AHAB	
[C-]#[N+]c1ccc(-c2ccc(O)cc2)cc1	150309881	MDKUGDVEJBGKLD-UHFFFAOYSA-N	195.221	3.610	0	40	AHAB	
CC(C)CCC[C@@H](C)NC1CCCC1	7989131	QIQPEMQWPVPFFX-GFCCVEGCSA-N	197.366	3.733	0	40	AHAB	
CC(C)C[C@H](C)Nc1ccc(F)cc1	19942109	RKKVGKXSGLOZGC-JTQLQIEISA-N	195.281	3.672	0	40	AHAB	
Cc1ccc(-c2ccc(Cl)cc2)o1	62719873	XPPVKIQNPLKQKY-UHFFFAOYSA-N	192.645	3.908	0	40	AHAB	
CC(=O)CCC1[C@@H](C)CC(C)C[C@H]1C	17918502	OBMQMVPCGBYTFY-VOZVASTJSA-N	196.334	3.674	0	40	AHAB	
CC(C)CC(=O)C[C@H](C)CC(C)C	1693233	GFWVDQCGGDBTBS-LLVKDONJSA-N	184.323	3.674	0	40	AHAB	
CC(C)C[C@@H](C)Nc1cccc(F)c1	19920681	BANKFENRRRMERG-SNVBAGLBSA-N	195.281	3.672	0	40	AHAB	
Cc1cc(C)c2[nH]c3ccccc3c2c1	6069886	HIVRNXYEWIPOMU-UHFFFAOYSA-N	195.265	3.938	0	40	AHAB	
CCC1=C[C@H]2[C@H]3C=C(CC)[C@@H](C3)[C@H]2C1	100490574	STDXPWQTVGDGKE-FQUUOJAGSA-N	188.314	3.945	0	40	AHAB	
CCSc1ccc(Cl)cc1C	95729776	FXHVDKPLJKZXPF-UHFFFAOYSA-N	186.707	3.760	0	40	AHAB	
CCC[C@@H](O)c1ccccc1C(C)C	95729183	KQQYPPILSZBSJM-CYBMUJFWSA-N	192.302	3.644	0	40	AHAB	
CCCC(=O)c1ccc(Cl)c(C)c1	31893209	PRJXSJKADPDAEF-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
Clc1cc(Cl)c2c(c1)C=CCC2	71259685	HMEJYVJSAKBKBV-UHFFFAOYSA-N	199.080	3.953	0	40	AHAB	
CCC[C@H]1CCCC[C@H]1C	83332358	BVYJEKBXVYKYRA-ZJUUUORDSA-N	140.270	3.613	0	40	AHAB	
Cc1sc2ccccc2c1C	2558904	ACHMHHCOSAKQSS-UHFFFAOYSA-N	162.257	3.518	0	40	AHAB	
CCCC(=O)c1cc(C)ccc1Cl	36180043	SGVDLTQZBNINGI-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CC=C1[C@@H]2CC[C@@H]1c1ccccc12	101037511	BQUSOZIIPPBKME-STQMWFEESA-N	170.255	3.608	0	40	AHAB	
CC[C@@H](C)Nc1cccc(C)c1C	19772374	CYHWHWSASNSJKX-SNVBAGLBSA-N	177.291	3.514	0	40	AHAB	
CCCCCCC(=O)C(C)(C)C	34440591	BRQQAEGACQZSTI-UHFFFAOYSA-N	170.296	3.572	0	40	AHAB	
C=C/C=C(\C)CCC=C(C)C	55169533	LUKZREJJLWEWQM-YRNVUSSQSA-N	150.265	3.865	0	40	AHAB	endogenous,in-man
Cc1cccc2cccc(Cl)c12	71256798	BUTHJRUYUYODOY-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
[CH2-]/C=C/CC/C=C\CC/C=C/[CH2-]	95908692	ACQVWRUTZROQFO-CTNRTODXSA-N	162.276	3.884	0	40	AHAB	
CC[C@H](C)[C@@H](C)NC1CCCCCC1	20003462	NAXSPOFMBQJUSC-NWDGAFQWSA-N	197.366	3.733	0	40	AHAB	
CCC/C=C\CCCCC	82208568	SOVOPSCRHKEUNJ-CLFYSBASSA-N	140.270	3.923	0	40	AHAB	
CCC[C@H](O)c1cccc(C(C)C)c1	95729187	HMCWMNPMFXUHQV-ZDUSSCGKSA-N	192.302	3.644	0	40	AHAB	
Cc1ccc(F)c(N[C@@H](C)C(C)C)c1	20471729	SKJGYPIHVKIMIC-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
CCCCCC(=O)c1cccc(C)c1	53765552	TWNPDBWYWNMKDY-UHFFFAOYSA-N	190.286	3.758	0	40	AHAB	
Cc1cc(O)cc(C)c1-c1ccccc1	116405549	DYOXPYDCDWDMRR-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	in-vitro
CCC(F)(F)c1cccc(Cl)c1	77011864	YRLHCMMLGDPHEF-UHFFFAOYSA-N	190.620	3.842	0	40	AHAB	
CCCc1cccc2ccccc12	2012670	HMAMGXMFMCAOPV-UHFFFAOYSA-N	170.255	3.792	0	40	AHAB	
Cc1ccc(-c2ccc(N)cc2)cc1C	2529006	XSRHBQWQHXRSQF-UHFFFAOYSA-N	197.281	3.553	0	40	AHAB	
CC[C@H](C)Nc1cccc(SC)c1	19900677	UWPXCZCSXWFTAV-VIFPVBQESA-N	195.331	3.619	0	40	AHAB	
CCC/C=C\Cc1ccccc1	95611676	FCQIDIXSTWPSBT-XQRVVYSFSA-N	160.260	3.585	0	40	AHAB	
CCCCCC[C@@H](N)c1ccc(C)o1	72209806	XBMPQXNXICZHPT-LLVKDONJSA-N	195.306	3.558	0	40	AHAB	
Fc1ccc2c(Cl)csc2c1	116740802	BMRWPKCYYZKAKM-UHFFFAOYSA-N	186.638	3.694	0	40	AHAB	
Clc1ccc(Cl)c2occc12	39038973	ZQROAOQEUKHZRF-UHFFFAOYSA-N	187.025	3.740	0	40	AHAB	
C=Cc1cc2ccccc2nc1Cl	39251018	QRXLPDVUCDQDPQ-UHFFFAOYSA-N	189.645	3.531	0	40	AHAB	
c1c[nH]c(-c2cccc3ccccc23)c1	5519207	AYSZVAJFMOEQSQ-UHFFFAOYSA-N	193.249	3.835	0	40	AHAB	
Cc1ccccc1NC1CCCCC1	19965109	QOFLOIOTQFYZFB-UHFFFAOYSA-N	189.302	3.740	0	40	AHAB	
Clc1cccc(NC2CCCC2)c1	19920306	TYKLINJTYQPDGB-UHFFFAOYSA-N	195.693	3.695	0	40	AHAB	
CCC(C)(C)C(=O)c1sccc1C	54402191	SZAWCRMWJDWYEO-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
CC(C)(C)c1ccc(C(F)F)cc1	138147144	ANQMTLKEAKYWEZ-UHFFFAOYSA-N	184.229	3.922	0	40	AHAB	
C/C=C(/C)CCC=C(C)C	1569112	MZPDTOMKQCMETI-YHYXMXQVSA-N	138.254	3.699	0	40	AHAB	
CCC[C@H]1CCCC[C@@H]1C	1699442	BVYJEKBXVYKYRA-UWVGGRQHSA-N	140.270	3.613	0	40	AHAB	
Cc1cccc(C)c1C(=O)C(C)(C)C	2514238	FYRAKYLYXNTHDI-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CCCCNc1cc(C)ccc1C	19964669	GQJLNLFMPBSORR-UHFFFAOYSA-N	177.291	3.515	0	40	AHAB	
Cc1cc(Cl)cc(Cl)c1[N+]#N	113305947	GTHWSAKLPUWUCC-UHFFFAOYSA-N	188.037	3.786	0	40	AHAB	
CCCCNC1CCC(C(C)C)CC1	54554380	UBGNZSZIARUFLO-UHFFFAOYSA-N	197.366	3.591	0	40	AHAB	
C[C@H]1CCC[C@@H](c2ccccc2)C1	1601473	UXXPWMSRTKKHNF-WCQYABFASA-N	174.287	3.980	0	40	AHAB	in-vitro
CC(C)=C1C=CC(C(C)(C)C)=C1	80223459	FFEXBNSBUHRMOY-UHFFFAOYSA-N	162.276	3.865	0	40	AHAB	
CCCC(=O)c1c(C)cc(C)cc1C	1696797	FYUBXNBCVVKTBL-UHFFFAOYSA-N	190.286	3.595	0	40	AHAB	
Cc1ccc(C)c2sc(Cl)nc12	2455717	DIJHKAKLKUEUSL-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	in-vitro
Cc1ccc(N[C@H](C)C(C)C)c(F)c1	20371835	JSQWJJUAILZULA-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
CC(C)CCCCCCCCCO	33950862	NQDZCRSUOVPTII-UHFFFAOYSA-N	186.339	3.756	0	40	AHAB	in-vitro
CC(C)CCC[C@@H](C)CCCCO	2106140	VQNCGSXNEUQERP-LBPRGKRZSA-N	186.339	3.611	0	40	AHAB	biogenic
Cc1ccc(-c2ccccc2)cc1C	2037832	CKENDVLIAVMNDW-UHFFFAOYSA-N	182.266	3.970	0	40	AHAB	in-vitro
C=Cc1ccc(-c2ccc(O)cc2)cc1	34190877	BWZNAPOWXNNKME-UHFFFAOYSA-N	196.249	3.702	0	40	AHAB	
CCCC/C=C\CCCCCCO	4543820	WWDOVTHLTQFGOZ-WAYWQWQTSA-N	184.323	3.676	0	40	AHAB	
Clc1ccc(Cl)c2ncccc12	38950985	AGEBWUNAQGUAJD-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	in-vitro
CC[C@@H]1CC[C@H]2CCCC[C@H]12	90415630	UFNZMDCZLZUHRJ-GMTAPVOTSA-N	152.281	3.613	0	40	AHAB	
CC(C)C[C@H](C)Nc1ccccc1	19879323	RVWOAJFOMVFZIH-NSHDSACASA-N	177.291	3.533	0	40	AHAB	
CCC1(CC)C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21	100275926	QWQMAINGVKHIQJ-WUHRBBMRSA-N	188.314	3.801	0	40	AHAB	
C1=C[C@H]2O[C@@H]1c1cc3ccccc3cc12	16155410	HGJPEPUVSFPTMJ-OKILXGFUSA-N	194.233	3.522	0	40	AHAB	
CCCCCN[C@@H](C)c1ccccc1	19901305	FEGOHPBWEJWCAO-LBPRGKRZSA-N	191.318	3.527	0	40	AHAB	
CCSc1c(C)cc(C)cc1C	39207069	MVZYDQNIFBKOFB-UHFFFAOYSA-N	180.316	3.724	0	40	AHAB	
Cc1ccc(Cl)c(Cl)c1C	90377541	UZPZYFDULMKDMB-UHFFFAOYSA-N	175.058	3.610	0	40	AHAB	
Cc1cc2cc3oc(C)cc3cc2o1	1674857	XESPUPRCTSVVES-UHFFFAOYSA-N	186.210	3.796	0	40	AHAB	
C/C=C/C=C\C1CCCCC1	95611654	DLIZMWTUXLDHEH-FBRVOWQISA-N	150.265	3.699	0	40	AHAB	
CCc1cccc2c(C(F)F)c[nH]c12	575629351	RSORGWHXHQEKIY-UHFFFAOYSA-N	195.212	3.668	0	40	AHAB	
C[C@H](O)CC[C@H]1[C@H](C)CCCC1(C)C	146769844	UZWOWEPOVKVMEL-WOPDTQHZSA-N	198.350	3.610	0	40	AHAB	
CCC(CC)C(=O)c1ccc(C)s1	34976787	VCTPRZCCODSTQG-UHFFFAOYSA-N	196.315	3.675	0	40	AHAB	
Cc1ccc(C2=CCCC2)c(O)c1C	62701906	DROIHCRMDHLNQC-UHFFFAOYSA-N	188.270	3.576	0	40	AHAB	
CCCCC/C=C/C(C)C	95611753	PBPKUNGABCJYBB-CMDGGOBGSA-N	140.270	3.779	0	40	AHAB	
Cc1ccc2c(c1)[C@H](C)CC2(C)C	1747475	IFTPCJVDQPZZNQ-SNVBAGLBSA-N	174.287	3.780	0	40	AHAB	
CNc1ccccc1Oc1ccccc1	20041614	KWLMNTMQLZGMDL-UHFFFAOYSA-N	199.253	3.521	0	40	AHAB	in-vitro
Cc1cc(Cl)c2ccc(C)nc2c1	85385990	JCVGXSXKZJGVBY-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCC[C@H](C)N[C@@H]1CCC[C@H](C)[C@@H]1C	37021713	QMPGOTADMWFLFP-ZDEQEGDKSA-N	197.366	3.589	0	40	AHAB	
C[C@@H]1CCC(C)(C)c2ccccc21	90377582	BMTDAHMAKSGQIT-SNVBAGLBSA-N	174.287	3.862	0	40	AHAB	
CCC1=C[C@@H]2[C@H]3C=C(CC)[C@@H](C3)[C@H]2C1	100490573	STDXPWQTVGDGKE-DGAVXFQQSA-N	188.314	3.945	0	40	AHAB	
Cc1nc2cc3ccccc3cc2s1	1693212	VEDVLCBGJDVXTE-UHFFFAOYSA-N	199.278	3.758	0	40	AHAB	
FC(F)c1cccc(C(F)F)c1	116467128	ICPZMZNMPALADE-UHFFFAOYSA-N	178.128	3.562	0	40	AHAB	
Cc1ccc2c(c1)[nH]c1ccccc12	1706058	PWJYOTPKLOICJK-UHFFFAOYSA-N	181.238	3.630	0	40	AHAB	in-vivo
CCC[C@H](C)N[C@@H]1CCC[C@@H](C)[C@@H]1C	19963362	QMPGOTADMWFLFP-MROQNXINSA-N	197.366	3.589	0	40	AHAB	
CCC[C@@H](C)C(=O)c1ccccc1C	82203348	KDMVIRMWDMQGDT-LLVKDONJSA-N	190.286	3.614	0	40	AHAB	
Cc1ccc(NCC2CCC2)c(C)c1	83838180	IZMISTMWYUCTJO-UHFFFAOYSA-N	189.302	3.515	0	40	AHAB	
CCC1=C[C@H]2[C@@H]3C=C(CC)[C@@H](C3)[C@@H]2C1	65731388	STDXPWQTVGDGKE-XJFOESAGSA-N	188.314	3.945	0	40	AHAB	
Cc1ccccc1N(C(C)C)C(C)C	68677290	KOHUKOHDWGCOAT-UHFFFAOYSA-N	191.318	3.618	0	40	AHAB	
Cc1csc2scc(C)c12	125554	RSRGJNXSXWLXTD-UHFFFAOYSA-N	168.286	3.580	0	40	AHAB	
CC(C)[C@@H](CC1CCCCC1)[C@@H](C)O	1656090	KAWRUXUBXNHJBP-DGCLKSJQSA-N	198.350	3.610	0	40	AHAB	
CC(C)CCC[C@H](C)NCCC(C)C	2040425	RRWTWWBIHKIYTH-ZDUSSCGKSA-N	199.382	3.837	0	40	AHAB	in-man
CC[C@@H](C)CC(C)(C)CC	2600013	VRVRZZWPKABUOE-SECBINFHSA-N	142.286	3.859	0	40	AHAB	
CC(C)CNc1cccc(C(C)C)c1	22148474	LJGPWAFHHRBKEJ-UHFFFAOYSA-N	191.318	3.878	0	40	AHAB	
CCc1cccc(NCC(C)(C)C)c1	41051133	OKGHPJKAQBZFJX-UHFFFAOYSA-N	191.318	3.707	0	40	AHAB	
CC(=O)CCC1CCC(C(C)C)CC1	1656087	VRMCAAQYOVUHND-UHFFFAOYSA-N	196.334	3.818	0	40	AHAB	
Cc1cccc(C(=O)C(C)(C)C)c1C	2514236	AAYZRNXUGXYDAA-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC(C)=CCc1ccc2cc[nH]c2c1	14590768	TWLHPMIWLQNHPM-UHFFFAOYSA-N	185.270	3.677	0	40	AHAB	biogenic,in-vitro
CC(C)C[C@H](C)N[C@@H]1CCCC[C@@H]1C	19945266	NZJMGZFJVHZZBI-RWMBFGLXSA-N	197.366	3.589	0	40	AHAB	
CCCC(=O)c1cc(Cl)ccc1C	49811676	SRNQGFIODDAOFW-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CC(C)N[C@H]1CCCC[C@@H]1C(C)(C)C	19880408	QAIKBVVFPLUUPE-RYUDHWBXSA-N	197.366	3.589	0	40	AHAB	
Cc1cccc(SC(F)(F)F)c1	34577064	OQSOGROLOBOKFI-UHFFFAOYSA-N	192.205	3.607	0	40	AHAB	
Cc1c(F)cccc1N[C@H](C)C(C)C	43319549	ZFGKFQLZSHLMTG-SNVBAGLBSA-N	195.281	3.591	0	40	AHAB	
CC1=C[C@H](C)[C@](C)(CC[C@H](C)O)CC1	4027259	UZGWOQLBJMHRNK-AVGNSLFASA-N	196.334	3.530	0	40	AHAB	biogenic
CC1=C(C)[C@]2(C)[C@@H](C)[C@]2(C)[C@@H]1C	1596962	KNCZOPCAYGJOPY-NUGNTBJXSA-N	164.292	3.635	0	40	AHAB	
CC(C)c1ccc(C(F)(F)F)cc1	71791913	RPQZZDWFWOIRAN-UHFFFAOYSA-N	188.192	3.829	0	40	AHAB	
CC(C)c1ccc(C(F)F)cc1	140465158	CYUKWARFNITHTA-UHFFFAOYSA-N	170.202	3.748	0	40	AHAB	
Cc1c(F)cccc1NCC(C)(C)C	43320439	JPPQRNWSSCYXCI-UHFFFAOYSA-N	195.281	3.592	0	40	AHAB	
CCCCCCc1ccc(OC)cc1	5951312	IAINKDPTJUTRFY-UHFFFAOYSA-N	192.302	3.818	0	40	AHAB	
CCCC(=O)c1ccccc1C(C)C	95729420	NSLAGRYLCPGLNQ-UHFFFAOYSA-N	190.286	3.793	0	40	AHAB	
Cc1cc2ccccc2n1C(C)C	6964333	ZRCBZDFXUNINJC-UHFFFAOYSA-N	173.259	3.531	0	40	AHAB	
CCCCNc1ccc(C)c(C)c1	19920251	GZCBXIBXMFHVCL-UHFFFAOYSA-N	177.291	3.515	0	40	AHAB	
Cc1cccc2c(Cl)cccc12	71256834	KMLXVTRCXNECCH-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
CC[C@H](C)C(=O)c1ccccc1Cl	82561337	KFXDPHAJMLGVHT-QMMMGPOBSA-N	196.677	3.569	0	40	AHAB	
CC1=CC(C)=CC(C)=CC(C)=C1	71785373	XKORXPJTRSPQHR-UHFFFAOYSA-N	160.260	3.785	0	40	AHAB	
Cc1cc(Cl)c2c(C)cccc2n1	104676185	LLXHRSSGTGQSKD-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	in-vitro
Fc1ccc(C2CC2)c2ccccc12	1250032148	AVNKTHXGMQOOKX-UHFFFAOYSA-N	186.229	3.856	0	40	AHAB	
Cc1c(N)cc(C(C)(C)C)cc1Cl	83164756	QNGYCYDXLRAKQL-UHFFFAOYSA-N	197.709	3.528	0	40	AHAB	
Cc1ccc(C(C)(C)C)cc1S	19991255	ZSBNXOIAJFVXMP-UHFFFAOYSA-N	180.316	3.581	0	40	AHAB	
COc1cc(C)ccc1C1=CCCC1	1725365	UGDMBPQDPDNQPS-UHFFFAOYSA-N	188.270	3.571	0	40	AHAB	
Oc1ccc(/C=C\c2ccccc2)cc1	4706224	QVLMUEOXQBUPAH-SREVYHEPSA-N	196.249	3.563	0	40	AHAB	in-vitro
CC[C@H](C)Nc1cc(C)ccc1C	5140080	CYYDUHXFEIQMAF-NSHDSACASA-N	177.291	3.514	0	40	AHAB	
CCCCc1cc2ccccc2cn1	32188371	OKQPDIASPWSCFS-UHFFFAOYSA-N	185.270	3.577	0	40	AHAB	
CCC[C@H](C)Nc1cccc(F)c1C	43319715	QCPNWTJOKVVRGX-VIFPVBQESA-N	195.281	3.735	0	40	AHAB	
CCCCOc1ccccc1SC	95740047	VATKXUHSFHBSPC-UHFFFAOYSA-N	196.315	3.587	0	40	AHAB	
CC[C@@H](C)Nc1ccccc1Cl	19772254	MMJURJKNRQRTMU-MRVPVSSYSA-N	183.682	3.550	0	40	AHAB	
Cc1ccc2c(c1)C(C)(C)CCC2	90396760	GCYOELIPDMRSCA-UHFFFAOYSA-N	174.287	3.609	0	40	AHAB	
CSCc1cccc2ccccc12	4101048	ZADHGEMSHRQLEQ-UHFFFAOYSA-N	188.295	3.703	0	40	AHAB	
C/C(=C\Cl)COc1ccc(C)cc1	16293552	YHUJZJNPGYHCSI-JXMROGBWSA-N	196.677	3.516	0	40	AHAB	
CCCCC(=O)c1ccc(C)cc1C	36156591	ZBGALXDSNWGXKX-UHFFFAOYSA-N	190.286	3.676	0	40	AHAB	
CC[C@@H](Nc1cccc(C)c1)C(C)C	37185354	DENZJMGRSPOUII-CYBMUJFWSA-N	191.318	3.842	0	40	AHAB	
Fc1ccc(C2=CCCCC2)cc1	1627060	HLNMYSOLNWUXHT-UHFFFAOYSA-N	176.234	3.783	0	40	AHAB	
C1=C[C@@H](c2ccccc2)CCC1	3075449	MUSXBUOOSTWNCY-GFCCVEGCSA-N	158.244	3.510	0	40	AHAB	
CCO[C@]1(C(C)C)CC=C(C)CC1	5861451	RRBKCTRIOFQEIN-GFCCVEGCSA-N	182.307	3.548	0	40	AHAB	
CCC[C@@H](C)C(=O)c1ccc(C)cc1	36942766	KVUGXOHOOCJFEW-LLVKDONJSA-N	190.286	3.614	0	40	AHAB	
COc1ccc2c(Cl)csc2c1	228923141	MXZHDBOVVCEBBP-UHFFFAOYSA-N	198.674	3.563	0	40	AHAB	
C1=Cc2ccccc2-c2ccccc2N1	34997558	VIQDTRXYTKXIMM-UHFFFAOYSA-N	193.249	3.750	0	40	AHAB	
C/C=C/C=C/C=C/[C@H](O)CCCCC	95611650	GCKUIGNEGRVLQJ-WJYRAAIYSA-N	194.318	3.616	0	40	AHAB	
CC[C@H](C)Nc1cc(C)cc(C)c1	19772356	GTPLHRLTCXWMRZ-NSHDSACASA-N	177.291	3.514	0	40	AHAB	
CC(C)C[C@@H](C)Nc1ccccc1	19879322	RVWOAJFOMVFZIH-LLVKDONJSA-N	177.291	3.533	0	40	AHAB	
CC(C)C(=O)c1cccc(C(C)C)c1	95739851	KQIDRBSPJYNMFA-UHFFFAOYSA-N	190.286	3.649	0	40	AHAB	
C1CCCC(NC2CCCCC2)CC1	19878872	WQVPLXCNNSSPHC-UHFFFAOYSA-N	195.350	3.632	0	40	AHAB	
CCC/C=C\CCCC	72099270	KPADFPAILITQBG-CLFYSBASSA-N	126.243	3.533	0	40	AHAB	in-vitro
Clc1ccc2cc(Cl)ncc2c1	95628668	AIVIPOZILKFREN-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
Cc1ccc(-c2ccccc2)c(C)c1	2566822	FNPGJPKNKADBGK-UHFFFAOYSA-N	182.266	3.970	0	40	AHAB	in-vitro
C[C@@]1(C2=CCCC2)C=CC=CC1	91361849	KOZSLGUBMMPLIT-GFCCVEGCSA-N	160.260	3.619	0	40	AHAB	
Nc1ccc(N=Nc2ccccc2)cc1	98089001	QPQKUYVSJWQSDY-UHFFFAOYSA-N	197.241	3.684	0	40	AHAB	
Cc1c(Cl)cccc1C1CC1	225780922	ZWOLCRFVNPKUEU-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
CCCCC/C=C/C[C@H]1CCCC1=O	2384629	QHEUOYOHVATZEB-SYTKJHMZSA-N	194.318	3.882	0	40	AHAB	endogenous,in-man
CCc1cccc(NC2CCCC2)c1	19962087	GGQHHBLMGKLZBA-UHFFFAOYSA-N	189.302	3.604	0	40	AHAB	
CC[C@@H](C)C(=O)c1cccc(C)c1C	82561330	NHLDVSGEIGIWBP-SECBINFHSA-N	190.286	3.532	0	40	AHAB	
CCCCCCNc1cccc(C)c1	2275118	UYVJDPLKBZVVFV-UHFFFAOYSA-N	191.318	3.987	0	40	AHAB	
CC(C)CC[C@H](C)c1ccncc1	13162893	APMKBQGHOCVLTI-NSHDSACASA-N	177.291	3.621	0	40	AHAB	
C1=CC(=C2C3CC4CC(C3)CC2C4)C=C1	49952419	MKNSDDVYHLFBFI-UHFFFAOYSA-N	198.309	3.865	0	40	AHAB	
Cc1ccc(-c2ccc(F)cc2)cc1	59975230	JSBJQQZPQJIGFJ-UHFFFAOYSA-N	186.229	3.801	0	40	AHAB	
CC/C=C\CC/C=C\CC	83314713	LCSLWNXVIDKVGD-SFECMWDFSA-N	138.254	3.699	0	40	AHAB	
CCC/C=C/CCCCCCCO	5819409	YEQONIQGGSENJQ-SNAWJCMRSA-N	184.323	3.676	0	40	AHAB	
FC(F)=C(F)C1CCCCC1	2530958	PHLOCCSLPHZEHM-UHFFFAOYSA-N	164.170	3.644	0	40	AHAB	
CCc1ccc(N[C@@H](C)C(C)C)cc1	19955354	QZHBKLCLEGXXQX-NSHDSACASA-N	191.318	3.705	0	40	AHAB	
C[C@@H](Oc1ccccc1)c1ccccc1	1643338	MMDVBQJVKNNYLU-GFCCVEGCSA-N	198.265	3.827	0	40	AHAB	
FC(F)(Cl)c1ccccc1Cl	2510720	FCGQDPUGIJTUNJ-UHFFFAOYSA-N	197.011	3.628	0	40	AHAB	
CCCC(=O)c1ccc(C)c(Cl)c1	49811678	VUDZSHJZTZNUKA-UHFFFAOYSA-N	196.677	3.631	0	40	AHAB	
CCCCC(CC)CC	1855981	PSVQKOKKLWHNRP-UHFFFAOYSA-N	128.259	3.613	0	40	AHAB	
CCCCCNc1ccc(C)cc1	1586327	VDOVPACVUJTIMZ-UHFFFAOYSA-N	177.291	3.597	0	40	AHAB	
CCC(=O)c1c(C)c(C)cc(C)c1C	19803167	ZXNMFEBHZJZEKE-UHFFFAOYSA-N	190.286	3.513	0	40	AHAB	
CC1=Nc2cccc(Cl)c2C1(C)C	22116454	VBSYZJVLFZNHHY-UHFFFAOYSA-N	193.677	3.724	0	40	AHAB	
CC(C)CCCCC[C@H]1CCCCN1	394876482	XFCHPONVSOYXKH-ZDUSSCGKSA-N	197.366	3.735	0	40	AHAB	
Cc1ccc2c(c1)CCCC2(C)C	91356164	LTMQZVLXCLQPCT-UHFFFAOYSA-N	174.287	3.609	0	40	AHAB	in-man
Cc1cccc2c1-c1ccccc1C2	2039459	OPFILOLCFWFBNT-UHFFFAOYSA-N	180.250	3.566	0	40	AHAB	
CC(C)[C@H](C)N[C@H](C)C1CCCCC1	37249692	NEDZTSCCVFWNMA-NWDGAFQWSA-N	197.366	3.589	0	40	AHAB	
CCCCCC[Si](C)(C)C	195762987	WUMVEFJJSIUCJJ-UHFFFAOYSA-N	158.361	3.905	0	40	AHAB	
Cc1ccc(-c2ccc[nH]2)cc1Cl	202904378	VLNUAAJCZNYQLN-UHFFFAOYSA-N	191.661	3.644	0	40	AHAB	
CCc1ccc(Cl)c(Cl)c1	1685925	LAGWZWJDSQHXQZ-UHFFFAOYSA-N	175.058	3.556	0	40	AHAB	
Cc1cc(F)c(Cl)c(C)c1Cl	2540236	XZOPHCHUGFSLOX-UHFFFAOYSA-N	193.048	3.749	0	40	AHAB	
CC[C@H](C)N[C@@H](C)c1ccc(C)s1	19882848	MVNHGQFSQXLPNP-WPRPVWTQSA-N	197.347	3.506	0	40	AHAB	
CCNc1ccccc1-c1ccccc1	19901719	AHBZBCVYZHDDPK-UHFFFAOYSA-N	197.281	3.785	0	40	AHAB	
CC1(C)CCc2[nH]c3ccccc3c2C1	83728783	SYWARFLAJOBABR-UHFFFAOYSA-N	199.297	3.683	0	40	AHAB	
Clc1ccc(C2CC2)c(Cl)c1	113824967	WDZPAHPAJPEBIS-UHFFFAOYSA-N	187.069	3.871	0	40	AHAB	
CC(C)CCSc1ccccc1	1723857	DTADFKNTXRGGOR-UHFFFAOYSA-N	180.316	3.825	0	40	AHAB	
CCc1ccc2nc(Cl)sc2c1	2455698	PKRBMDCYTVJUHF-UHFFFAOYSA-N	197.690	3.512	0	40	AHAB	in-vitro
FC(F)c1cccc2ccccc12	66323193	BVMYLIYGDBEEAX-UHFFFAOYSA-N	178.181	3.777	0	40	AHAB	
c1ccc2c(c1)CC[C@H]1CCCC[C@H]21	71785242	KFGROPZLGDSAPK-OCCSQVGLSA-N	186.298	3.907	0	40	AHAB	
CCCc1ccc(-c2ccccn2)cc1	95728203	DSBKEMGKXNGZMS-UHFFFAOYSA-N	197.281	3.701	0	40	AHAB	
CC1=C[C@@H](c2ccccc2)OC(C)=C1	3848005	CRDMYVVCRFHJOM-ZDUSSCGKSA-N	186.254	3.608	0	40	AHAB	
CCCC(F)(F)c1ccc(F)cc1	66329366	WCHBEDCMTPUSAT-UHFFFAOYSA-N	188.192	3.718	0	40	AHAB	
CC(C)c1cccc2ccccc12	1726216	PMPBFICDXLLSRM-UHFFFAOYSA-N	170.255	3.963	0	40	AHAB	
C=C/C=C(/C)CCC=C(C)C	85599275	LUKZREJJLWEWQM-XFFZJAGNSA-N	150.265	3.865	0	40	AHAB	
CC(C)(C)C(=O)CCC1CCCC1	42375089	JDUDIAFLOCSYLQ-UHFFFAOYSA-N	182.307	3.572	0	40	AHAB	in-vitro
CC(C)=C[C@H](C)OCc1ccccc1	3851733	AXUMUCUDEXDAGW-LBPRGKRZSA-N	190.286	3.558	0	40	AHAB	
CCC[C@H](C)Nc1ccc(C)c(C)c1	19920264	JQCHJMYIHKNLAZ-LBPRGKRZSA-N	191.318	3.904	0	40	AHAB	
Cc1cc(Cl)cc(C(F)F)c1	238501258	XRNGWDBAUJIMHD-UHFFFAOYSA-N	176.593	3.586	0	40	AHAB	
CC(C)[C@H]1CC[C@@H]2CCCC[C@@H]21	104356375	SOIUUNQFCZTPRO-TUAOUCFPSA-N	166.308	3.859	0	40	AHAB	
C[C@@H]1CCCC[C@H]1Nc1ccccc1	7277022	NPULSXAGHNCZTP-DGCLKSJQSA-N	189.302	3.677	0	40	AHAB	
CCC(C)(C)c1cc(C)cc(C)c1O	1683862	PRFKCKVBXADMCH-UHFFFAOYSA-N	192.302	3.697	0	40	AHAB	
C/C(=C\c1ccccc1)c1ccncc1	8581372	RSKRXANPEHDBRN-VAWYXSNFSA-N	195.265	3.642	0	40	AHAB	
CC(C)=CC[C@@H](C)c1ccccn1	8654897	ANQOMVAZDPDUOW-LLVKDONJSA-N	175.275	3.541	0	40	AHAB	
CCC[C@@H](C)c1ccc(OC)cc1	34206890	YDVIPDKKTFEYMK-SNVBAGLBSA-N	178.275	3.599	0	40	AHAB	
O=C(c1ccsc1)C1CCCCC1	34327720	RFQQXJOURNWJCT-UHFFFAOYSA-N	194.299	3.511	0	40	AHAB	
CCCCCCc1ccc(C=O)cc1	2168586	KRNAJRBXIMJEFF-UHFFFAOYSA-N	190.286	3.622	0	40	AHAB	
CC[C@H](N[C@H]1CCCC[C@@H]1C)C(C)C	37211447	MELKCMUIPDDVQW-AVGNSLFASA-N	197.366	3.589	0	40	AHAB	
CCCNc1cccc2ccccc12	1598351	WHOYKONBZHXCFI-UHFFFAOYSA-N	185.270	3.662	0	40	AHAB	in-vitro
CC[C@H](C)[C@H](C)[C@@H](C)C(C)C	49946770	LGUFKOOYNDNVNP-DCAQKATOSA-N	156.313	3.961	0	40	AHAB	
FC1(F)CCCC[C@H]1c1ccccc1	72265629	NDVHJNSTZPHZIN-NSHDSACASA-N	196.240	3.980	0	40	AHAB	
CCC[C@@H](CC)c1ccc(OC)cc1	199547712	XIPXIDVDPKYMIR-LLVKDONJSA-N	192.302	3.989	0	40	AHAB	
c1ccc2cc(NCC3CC3)ccc2c1	37504460	WZAOXXYROXGKBD-UHFFFAOYSA-N	197.281	3.662	0	40	AHAB	
CCC[C@H](C)Nc1ccc(F)c(C)c1	61117397	IGUCNLGYYIXNRL-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
Cc1ccc(Nc2ccccc2)s1	5394488	SJKQQJMSYILRHA-UHFFFAOYSA-N	189.283	3.800	0	40	AHAB	
CCCCCC[C@@H](O)[C@@H]1C=CCCC1	3851209	HTVUPLMPECZASJ-CHWSQXEVSA-N	196.334	3.674	0	40	AHAB	
CCCP(=O)(CCC)CCC	1756222	SNZSAFILJOCMFM-UHFFFAOYSA-N	176.240	3.580	0	40	AHAB	
CC(F)(F)c1ccc2ccccc2c1	77011907	RXONBWDKWZKXMH-UHFFFAOYSA-N	192.208	3.952	0	40	AHAB	
Cc1cccc(-c2ccc(O)cc2)c1C	65339920	MMQDIQBJHVYIAV-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	
CCCCCc1ccccc1C	82185258	NQVHSBDSEAYZOO-UHFFFAOYSA-N	162.276	3.728	0	40	AHAB	
FC(F)c1cc2ccccc2s1	142094002	RQNWNGSQEYFHEA-UHFFFAOYSA-N	184.210	3.839	0	40	AHAB	
CC[C@H](C)C(C)[C@H](C)CC	71789895	LJIIBBYARMPSMT-ULKQDVFKSA-N	142.286	3.715	0	40	AHAB	
CCCCC(=O)c1ccccc1Cl	36179729	PGYGWMZFVGJTLI-UHFFFAOYSA-N	196.677	3.713	0	40	AHAB	
CCCCCC(F)(F)C(F)(F)F	98210373	YMNLYYZYAGQZLM-UHFFFAOYSA-N	190.155	3.764	0	40	AHAB	
c1csc(-c2ccc3[nH]ccc3c2)c1	2526978	VISKSMAQBGNNNH-UHFFFAOYSA-N	199.278	3.896	0	40	AHAB	in-vitro
C[C@H](c1ccccc1)c1ccccc1O	6037195	WYZIVNCBUWDCOZ-LLVKDONJSA-N	198.265	3.544	0	40	AHAB	
CC(C)=CCC/C(C)=C/CC[C@H](C)O	1808772	LYFDNQZGOHRKNK-SRXBQZRASA-N	196.334	3.840	0	40	AHAB	biogenic
CC[C@@H](C)N[C@@H](C)c1ccc(C)s1	19882847	MVNHGQFSQXLPNP-SCZZXKLOSA-N	197.347	3.506	0	40	AHAB	
CCC[C@H](C)[C@@H](C)CCC	71789891	DOYJTLUPPPUSMD-UWVGGRQHSA-N	142.286	3.859	0	40	AHAB	
Fc1ccc2c(C3CCC3)c[nH]c2c1	98213740	SCTDNKRECADXCV-UHFFFAOYSA-N	189.233	3.575	0	40	AHAB	
C=Cc1ccc(C(=O)C(C)(C)C)cc1	149593830	UACLYRXZMACBRT-UHFFFAOYSA-N	188.270	3.558	0	40	AHAB	
C=C(Cl)Cc1cccc(CC)c1	166186474	QSQHWMFNDLXGTI-UHFFFAOYSA-N	180.678	3.544	0	40	AHAB	
Cc1sccc1-c1ccccc1	2557578	CZEDCCWCCIETGI-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
CC(C)C[C@@H](C)Nc1ccc(F)cc1	19942106	RKKVGKXSGLOZGC-SNVBAGLBSA-N	195.281	3.672	0	40	AHAB	
CCC[C@H](C)Nc1ccc(F)cc1C	19961488	HKAYNIGEPLBSNX-JTQLQIEISA-N	195.281	3.735	0	40	AHAB	
CC(C)C(C)(C)[C@@H]1C[C@@H](C)CCC1=O	2077885	SXIUIPPKUPTKJE-WDEREUQCSA-N	196.334	3.674	0	40	AHAB	biogenic
Fc1ccc(C2CCCCC2)cc1	59092371	YAOIFBJJGFYYFI-UHFFFAOYSA-N	178.250	3.873	0	40	AHAB	
CCO/C=C/[Si](CC)(CC)CC	195940252	RFKQEVVHHBUZOX-MDZDMXLPSA-N	186.371	3.584	0	40	AHAB	
CC1=C[C@H](c2ccccc2)OC(C)=C1	3848004	CRDMYVVCRFHJOM-CYBMUJFWSA-N	186.254	3.608	0	40	AHAB	
Cc1ccc(Cl)c2c1NCC[C@H]2C	217607775	SSSQZHRLBWVYSM-SSDOTTSWSA-N	195.693	3.568	0	40	AHAB	
c1ccc(NC2CCCCCC2)cc1	19879242	SNBDCSCIQIIBDS-UHFFFAOYSA-N	189.302	3.821	0	40	AHAB	
CC[C@@H](C)[C@@H](C)NC1CCCCCC1	20003459	NAXSPOFMBQJUSC-VXGBXAGGSA-N	197.366	3.733	0	40	AHAB	
CCCCc1cccc(CCCC)n1	3107432	RGEOFKQEGVQSBX-UHFFFAOYSA-N	191.318	3.767	0	40	AHAB	
CCCc1ccc2ccccc2c1	2388315	LQBNOHAXLHRIQW-UHFFFAOYSA-N	170.255	3.792	0	40	AHAB	
Cc1cc2c(ccc3ccccc32)[nH]1	5277137	UYCFPYUIFROLFH-UHFFFAOYSA-N	181.238	3.630	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1cccc(C)c1	21519082	BDXKUGMJNFVJER-VXGBXAGGSA-N	191.318	3.842	0	40	AHAB	
Cc1cc2c(C)cccc2s1	83317160	BFIVFJHVEZAKJU-UHFFFAOYSA-N	162.257	3.518	0	40	AHAB	
O[C@@H]1CCCCCCCCC[C@H]2C[C@@H]21	4100252	SPQXQKQSLNNEEN-RWMBFGLXSA-N	196.334	3.508	0	40	AHAB	
CC[C@H](C)Nc1cccc(C)c1C	19772375	CYHWHWSASNSJKX-JTQLQIEISA-N	177.291	3.514	0	40	AHAB	
C/C=C\c1ccc2ccccc2c1	81214015	VTBGENTZANWBTA-DJWKRKHSSA-N	168.239	3.873	0	40	AHAB	
Cc1ccc(Cl)c2c1NCC[C@@H]2C	217607861	SSSQZHRLBWVYSM-ZETCQYMHSA-N	195.693	3.568	0	40	AHAB	
Cc1ccc2c(c1C)N[C@@H](C)C[C@H]2C	1241943	WIDSWFNCHJKVGT-ZJUUUORDSA-N	189.302	3.611	0	40	AHAB	aggregator
CCC1(O)CCC(C(C)(C)CC)CC1	37375595	PTYDAFOFAGCRSI-UHFFFAOYSA-N	198.350	3.754	0	40	AHAB	
Cc1ccccc1C1=CCCC1	1706555	ZOASHLCSRXFLSM-UHFFFAOYSA-N	158.244	3.562	0	40	AHAB	
Cc1c(Cl)cc(Cl)cc1Cl	2014997	RCTKUIOMKBEGTG-UHFFFAOYSA-N	195.476	3.955	0	40	AHAB	
C[C@H](c1ccccc1)c1ccc(O)cc1	1086602	XHASMJXNUHCHBL-LLVKDONJSA-N	198.265	3.544	0	40	AHAB	
CCCCC(CC)(CC)CCN(C)C	1707989	VHZWOYGOGFELGC-UHFFFAOYSA-N	199.382	3.935	0	40	AHAB	
CCSC(SCC)SCC	400098	HBBOGXAEKAVLGW-UHFFFAOYSA-N	196.406	3.529	0	40	AHAB	
CO[C@H]1CCCC[C@H]1C1CCCCC1	1589910	JCXXNBHNIXJAIA-STQMWFEESA-N	196.334	3.772	0	40	AHAB	
CCCNC1CCC(C(C)(C)C)CC1	19807363	OSYBDEGIMDPOGP-UHFFFAOYSA-N	197.366	3.591	0	40	AHAB	
CCC[C@H](C)Nc1cccc(C)c1	19877324	YXMDBJVCRRFSHO-NSHDSACASA-N	177.291	3.596	0	40	AHAB	
CCCCCC[C@H](O)[C@H]1C=CCCC1	3851203	HTVUPLMPECZASJ-STQMWFEESA-N	196.334	3.674	0	40	AHAB	
Cc1ccnc2c(C)c(Cl)ccc12	34266290	HUSFLDKRAODFGV-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	
CCC=C(CCC)CCC	2564068	JEVSSCXTVQHWCX-UHFFFAOYSA-N	140.270	3.923	0	40	AHAB	
CCCCC[C@](C)(O)CC(C)(C)C	1587714	BIXQLJRIWQTNBK-LBPRGKRZSA-N	186.339	3.754	0	40	AHAB	
CCSc1ccc(Cl)c(C)c1	95729790	GGCVZPGIDHVEOA-UHFFFAOYSA-N	186.707	3.760	0	40	AHAB	
CC(C)CSc1ccccc1S	95731659	AMMVNVFGVJZUJV-UHFFFAOYSA-N	198.356	3.723	0	40	AHAB	
Cc1ccc(-c2ccc(O)c(C)c2)cc1	2559146	BNZOPTDFDBYNAD-UHFFFAOYSA-N	198.265	3.676	0	40	AHAB	in-vitro
CCC[C@H](C)Nc1ccc(F)c(F)c1	19918410	ZJSBXGOXIBAXQG-QMMMGPOBSA-N	199.244	3.565	0	40	AHAB	
CCCCNc1cccc(Cl)c1	19920478	ODQBTYAYKGLSCH-UHFFFAOYSA-N	183.682	3.552	0	40	AHAB	
CCCC(Cl)(CC)CC	2507469	GOMWAYCVQYANPT-UHFFFAOYSA-N	148.677	3.584	0	40	AHAB	
Cc1cc(Cl)c(C)c(Cl)c1	64219816	DMXBTUVHCAMVQL-UHFFFAOYSA-N	175.058	3.610	0	40	AHAB	
Cc1cccc2cc(Cl)ccc12	71256566	LLLASKZQHWKQLN-UHFFFAOYSA-N	176.646	3.802	0	40	AHAB	
COc1cccc2ccc(Cl)cc12	71256814	KJAGAZLSFGGGIH-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
c1ccc([N+]2=Nc3ccccc3C2)cc1	5578216	ZTMMXWOWVHYNRF-UHFFFAOYSA-N	195.245	3.628	0	40	AHAB	
CC(C)c1ccc(O)c(C(C)(C)C)c1	1600245	KXLQULHLCDGRKG-UHFFFAOYSA-N	192.302	3.813	0	40	AHAB	
CC[C@H](Nc1ccccc1F)C(C)C	37211235	JJRLRRFZXHLGOJ-NSHDSACASA-N	195.281	3.672	0	40	AHAB	
CCCC[C@H](C)c1ccccc1	59451138	CYBSWFUWEZFKNJ-NSHDSACASA-N	162.276	3.980	0	40	AHAB	
C(=C/c1cccs1)\c1cccs1	2516841	AYBFWHPZXYPJFW-AATRIKPKSA-N	192.308	3.980	0	40	AHAB	in-vitro
FC(F)(F)CCCc1ccccc1	2244225	UCWCZSLUBQJLEY-UHFFFAOYSA-N	188.192	3.572	0	40	AHAB	
CC(C)C[C@@H]1CCC[C@H](CC(C)C)N1	34528954	UMEAZVHLJSCGNV-BETUJISGSA-N	197.366	3.589	0	40	AHAB	
C[C@H]1CC[C@H](C)P1C1C=CC=C1	98074348	HDOVEXCDSZHHGU-UWVGGRQHSA-N	180.231	3.534	0	40	AHAB	
CC[C@H](C)[C@@H](C)Nc1ccccc1F	20018923	VPLRWOJOKQPZQH-VHSXEESVSA-N	195.281	3.672	0	40	AHAB	
CCC[C@H](CC)c1ccc(OC)cc1	199547725	XIPXIDVDPKYMIR-NSHDSACASA-N	192.302	3.989	0	40	AHAB	
CCC[C@H](C)C(=O)c1ccc(C)cc1	36942768	KVUGXOHOOCJFEW-NSHDSACASA-N	190.286	3.614	0	40	AHAB	
Cc1cc(Cl)cc(Cl)c1C	64219815	JDIOOWVSQUSWOC-UHFFFAOYSA-N	175.058	3.610	0	40	AHAB	
Cc1ccc2c(c1C)N[C@H](C)C[C@@H]2C	1241946	WIDSWFNCHJKVGT-VHSXEESVSA-N	189.302	3.611	0	40	AHAB	aggregator
Cc1cc(C)cc(N[C@H](C)C(C)C)c1	19952856	MWJYDBOTRCNINU-GFCCVEGCSA-N	191.318	3.760	0	40	AHAB	
Cc1cccc(NCC2CCC2)c1C	83838315	BUSWSUXSXFXHEA-UHFFFAOYSA-N	189.302	3.515	0	40	AHAB	
C[C@@H]1CC[C@@H](C)P1C1C=CC=C1	98074351	HDOVEXCDSZHHGU-NXEZZACHSA-N	180.231	3.534	0	40	AHAB	
Fc1ccccc1NC1CCCCC1	19772281	JGPDEJXGMYHRSB-UHFFFAOYSA-N	193.265	3.570	0	40	AHAB	
CCC1=CC[C@@H]2[C@H]1[C@H]1C=C[C@@]2(CC)C1	104537876	QAOSJMJFXMDTEY-DGAVXFQQSA-N	188.314	3.945	0	40	AHAB	
CCC1=CC[C@H]2[C@H]1[C@H]1C=C[C@@]2(CC)C1	104537884	QAOSJMJFXMDTEY-FQUUOJAGSA-N	188.314	3.945	0	40	AHAB	
C1=Nc2ccccc2Oc2ccccc21	500952	NPUACKRELIJTFM-UHFFFAOYSA-N	195.221	3.543	0	40	AHAB	in-vitro
Cc1ccc2c(C)cc(Cl)nc2c1	3379458	ZIRCVSFZBBQATJ-UHFFFAOYSA-N	191.661	3.505	0	40	AHAB	in-vitro
c1ccc([C@@H]2C[C@H]2c2ccccc2)cc1	1556175	ZSIYTDQNAOYUNE-GJZGRUSLSA-N	194.277	3.958	0	40	AHAB	in-vitro
CC(C)(C)c1nc2ccccc2s1	1766403	YCAIAEVWVDGLAV-UHFFFAOYSA-N	191.299	3.594	0	40	AHAB	
BrC1=CCCCCCC1	66377673	GORSJTUPMQQONE-UHFFFAOYSA-N	189.096	3.619	0	40	AHAB	
CC1=C[C@@H]2CC[C@@H]1c1ccccc12	101037170	GVAVPDJCGOZHKU-QWRGUYRKSA-N	170.255	3.608	0	40	AHAB	
CC(C)C[C@H](C)Nc1ccccc1F	19944343	LSLRSJPLUFELKK-JTQLQIEISA-N	195.281	3.672	0	40	AHAB	
CC[C@H](Nc1ccc(F)cc1)C(C)C	37210572	KUGJRFQGEOGNGG-LBPRGKRZSA-N	195.281	3.672	0	40	AHAB	
Cc1cc(C)c(C(F)F)c(C)c1	584613676	CYLWLDXFQINILA-UHFFFAOYSA-N	170.202	3.549	0	40	AHAB	
CC[C@@H](C)Nc1ccc(C)cc1C	19772199	ICFHUKRMOGXVPB-LLVKDONJSA-N	177.291	3.514	0	40	AHAB	
CCc1ccccc1NC1CCCC1	19956371	IMUOISUGIGZWGG-UHFFFAOYSA-N	189.302	3.604	0	40	AHAB	
Cc1ccc2c(C)cccc2c1C	1845879	KTDQNLIDLMRHCJ-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
CC/C=C(CC)\C(CC)=C(/CC)CO	5734040	BCHLECDVAHFKKQ-IGHSGFNJSA-N	196.334	3.842	0	40	AHAB	
CCC(CC)COCC(CC)CC	32162408	YJBYJBXZLXFOCG-UHFFFAOYSA-N	186.339	3.875	0	40	AHAB	
CC/C=C/CCCCCCCCO	2579261	GJNNIRNIXNLOJP-ONEGZZNKSA-N	184.323	3.676	0	40	AHAB	in-vitro
c1ccc2c3c([nH]c2c1)CCCCCC3	4288680	TYLZSGIRJRUUSQ-UHFFFAOYSA-N	199.297	3.827	0	40	AHAB	biogenic
CCC[C@@H](C)C(=O)c1cccc(C)c1	167774333	CNCWOBZBQVMVRC-LLVKDONJSA-N	190.286	3.614	0	40	AHAB	
C=C=C(CCCCCC)[C@@H](O)CCC	3851360	SJWFDKIKUGOGTO-ZDUSSCGKSA-N	196.334	3.829	0	40	AHAB	
CCC(=O)c1c(C)ccc2ccccc12	36197218	FOEKZFFYUITABR-UHFFFAOYSA-N	198.265	3.741	0	40	AHAB	
CCSc1cccc2ccccc12	39192898	KSADSZUNUVNDEC-UHFFFAOYSA-N	188.295	3.952	0	40	AHAB	
CC(C)C(C)(C)[C@@H]1CCC(=O)[C@H](C)C1	2077788	FPDCOXAYRBJKJJ-GHMZBOCLSA-N	196.334	3.674	0	40	AHAB	biogenic
CCC(CC)(CC)[C@H](O)CC(C)C	1648370	WBNWDYBAKVZRTK-LLVKDONJSA-N	186.339	3.610	0	40	AHAB	
C=Cn1ccc(C)c1-c1cccs1	6223447	ZBYDROFXYLPUEW-UHFFFAOYSA-N	189.283	3.626	0	40	AHAB	
Fc1cccc2oc3ccccc3c12	34528321	ZKWVQQKHVNMZGM-UHFFFAOYSA-N	186.185	3.725	0	40	AHAB	
Cc1cccc(NCc2ccccc2)c1	1586390	HHZDSDSOSVITOZ-UHFFFAOYSA-N	197.281	3.607	0	40	AHAB	
Cc1ccc(C)c2c1CC[C@H]2C(C)C	1589733	SYZPDVVRUSXHRA-LBPRGKRZSA-N	188.314	3.989	0	40	AHAB	
CCCc1nc2ccccc2cc1CC	5315905	CXHUPHNAWXTJFS-UHFFFAOYSA-N	199.297	3.750	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1ccc(C)cc1	21011984	UHRLMHZPLPIFCG-VXGBXAGGSA-N	191.318	3.842	0	40	AHAB	
CC(C)(C)Sc1ccc(=S)[nH]c1	72225687	NKPNFESCODUYJQ-UHFFFAOYSA-N	199.344	3.635	0	40	AHAB	
CCCCc1nc2ccccc2s1	32190038	TUCSLJFYSQXGEV-UHFFFAOYSA-N	191.299	3.639	0	40	AHAB	endogenous,in-man
CC[C@H](Nc1ccccc1C)C(C)C	37216372	DZGIIIKYIMZQCJ-LBPRGKRZSA-N	191.318	3.842	0	40	AHAB	
CCC1=C[C@H]2[C@H](C1)[C@@H]1C[C@H]2C=C1CC	65731390	STDXPWQTVGDGKE-SYQHCUMBSA-N	188.314	3.945	0	40	AHAB	
Cc1cc(C)c(CC(C)C)c(C)c1	1587820	QRPCYMPVQUZUOR-UHFFFAOYSA-N	176.303	3.810	0	40	AHAB	
Cc1cc(C)c2cc(C)ccc2c1	2038872	HXDVFWJRDVUZFT-UHFFFAOYSA-N	170.255	3.765	0	40	AHAB	
C[C@H]1CC[C@@H](C)c2ccccc21	95891339	KNQXALMJMHIHQH-AOOOYVTPSA-N	160.260	3.687	0	40	AHAB	
CCC(CC)Nc1ccc(F)c(C)c1	61117598	AFJOEBQJUYDGET-UHFFFAOYSA-N	195.281	3.735	0	40	AHAB	
CCC[C@H](C)[C@H](C)CCC	71789890	DOYJTLUPPPUSMD-AOOOYVTPSA-N	142.286	3.859	0	40	AHAB	
C/C=C/C[C@@H](C)c1ccccc1	2600009	YVNCCKPQDDILKX-PGLGOXFNSA-N	160.260	3.756	0	40	AHAB	
c1ccc(Sc2cccs2)cc1	161156	JQTBWKNYWACCRU-UHFFFAOYSA-N	192.308	3.899	0	40	AHAB	
CC(C)[C@@H](C)N[C@H](C)C1CCCCC1	37249690	NEDZTSCCVFWNMA-VXGBXAGGSA-N	197.366	3.589	0	40	AHAB	
C/C=C/C[C@H](C)c1ccccc1	83333238	YVNCCKPQDDILKX-UFFNRZRYSA-N	160.260	3.756	0	40	AHAB	
CC(C)=C/C=C\c1c(F)cccc1F	95611759	GZDHUGHORILECY-UTCJRWHESA-N	194.224	3.944	0	40	AHAB	
CC(C)=CC[C@H](C)c1ccncc1	13162905	KHXLEVFGYBNMBE-NSHDSACASA-N	175.275	3.541	0	40	AHAB	
C[C@H]1C[C@@H](c2ccccc2)CCS1	1226852	BTNDCHWOHKVDLC-JQWIXIFHSA-N	192.327	3.686	0	40	AHAB	
Cc1c(Cl)ccc(C(C)(C)C)c1N	7023283	OWDDGCUTBOBJQR-UHFFFAOYSA-N	197.709	3.528	0	40	AHAB	
Cc1c2cccc-2n2ccccc2c1C	4666816	OCNYLXNDHSMZKR-UHFFFAOYSA-N	195.265	3.661	0	40	AHAB	
CCC(=O)c1ccc(C)c2ccccc12	36182885	PDWQIFXOCXPJDW-UHFFFAOYSA-N	198.265	3.741	0	40	AHAB	
CC1=C[C@H]2[C@@H]3C=C[C@H](c4ccccc43)[C@H]12	101036356	WBOCXLAEZXUHRP-KBXIAJHMSA-N	194.277	3.630	0	40	AHAB	
C=C[Si](C)(C)CC[Si](C)(C)C=C	196385009	KKZSBFWLCPRELF-UHFFFAOYSA-N	198.458	3.854	0	40	AHAB	
CCCCC[C@H](CC)[C@@H](CC)CO	1716857	DRWVNGLGSWMTLE-RYUDHWBXSA-N	186.339	3.611	0	40	AHAB	
Cc1ccc2c(c1)c1ccccc1n2C	2296198	IPAIJAHZKASIRX-UHFFFAOYSA-N	195.265	3.640	0	40	AHAB	
CCC[C@@H](C)Cc1ccccc1	2564173	LFBQYMCKHGBSJY-LLVKDONJSA-N	162.276	3.665	0	40	AHAB	
CC[C@@H](Nc1ccc(F)cc1)C(C)C	37210573	KUGJRFQGEOGNGG-GFCCVEGCSA-N	195.281	3.672	0	40	AHAB	
COc1ccc2c(Cl)cccc2c1	39119945	UVCVWODBQUZXKE-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
CCSc1cc(C)c(C)cc1C	95729692	LMGHWUOCRHOERH-UHFFFAOYSA-N	180.316	3.724	0	40	AHAB	
C(=C/c1ccsc1)\c1ccsc1	480601	UTOPHQHEYXIADR-OWOJBTEDSA-N	192.308	3.980	0	40	AHAB	
C=Cc1cccc(OC(C)(C)C)c1	2525165	LTGJSMARDKHZOY-UHFFFAOYSA-N	176.259	3.507	0	40	AHAB	
Cc1c(F)cccc1N[C@@H](C)C(C)C	43319547	ZFGKFQLZSHLMTG-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
Cc1ccc(C2CC2)cc1Cl	114761104	KIWLCGVFUOOPSX-UHFFFAOYSA-N	166.651	3.526	0	40	AHAB	
Cc1ccc(COc2ccccc2)cc1	2165810	QEXXENXGXSLHEJ-UHFFFAOYSA-N	198.265	3.574	0	40	AHAB	
CC[C@@H](C)Oc1ccc(Cl)cc1	26893375	AYJCJSFXPWYBMS-MRVPVSSYSA-N	184.666	3.517	0	40	AHAB	
CC[C@H](C)C[C@@H](C)c1ccncc1	13162895	BRWUWBGPDGUHNG-WDEREUQCSA-N	177.291	3.621	0	40	AHAB	
CC[C@H](C)Oc1ccc(Cl)cc1	26893381	AYJCJSFXPWYBMS-QMMMGPOBSA-N	184.666	3.517	0	40	AHAB	
CC(C)C1=Cc2cccc(Cl)c2C1	238115775	BFFCHFPELIQDHR-UHFFFAOYSA-N	192.689	3.936	0	40	AHAB	
CC(C)c1ccc2cccc(O)c2c1	71477568	WZHUAKZRYWYZOV-UHFFFAOYSA-N	186.254	3.669	0	40	AHAB	
CC(C)=C/C=C\c1ccccc1F	95611761	ZQXLFWGAFQVPOA-YVMONPNESA-N	176.234	3.805	0	40	AHAB	
CCSCc1cccc(Cl)c1	95740291	LNVDELXKODLCPH-UHFFFAOYSA-N	186.707	3.593	0	40	AHAB	
Cc1ccccc1OCc1ccccc1	1697122	JEVKYCOVKKYWNL-UHFFFAOYSA-N	198.265	3.574	0	40	AHAB	
CCCCn1c(C)cc(=S)cc1C	2709463	KIZNJTXHGHPBJE-UHFFFAOYSA-N	195.331	3.635	0	40	AHAB	
Cc1ccc([C@@H](C)C(F)(F)F)cc1	66323187	CSHZLCPMFZLFQT-MRVPVSSYSA-N	188.192	3.661	0	40	AHAB	
CC[C@@H]1CCCc2ccccc21	104047311	AXLCNVVQTVIXDG-SNVBAGLBSA-N	160.260	3.517	0	40	AHAB	
CCc1ccccc1N[C@@H](C)C(C)C	19956633	BEGBOUSVHDGRNO-NSHDSACASA-N	191.318	3.705	0	40	AHAB	
CCC(CC)CNc1ccccc1F	21010014	NLXCRLUVZJGURL-UHFFFAOYSA-N	195.281	3.674	0	40	AHAB	
CC1[C@@H]2c3cccc4cccc(c34)[C@H]12	71785817	OTVNHVPGRNPJRQ-YIOALNHFSA-N	180.250	3.670	0	40	AHAB	
CC(C)C(C)(C)[C@H]1C[C@H](C)CCC1=O	2077884	SXIUIPPKUPTKJE-MNOVXSKESA-N	196.334	3.674	0	40	AHAB	biogenic
Cc1ccc(N[C@@H](C)CC(C)C)cc1	19964419	YHOUVIIZJVMGPN-LBPRGKRZSA-N	191.318	3.842	0	40	AHAB	
C1CC[C@@H]2C(=C3[C@H]4CCCC[C@H]34)[C@H]2C1	100993750	PGJOOQCXPNHXDI-BJDJZHNGSA-N	188.314	3.923	0	40	AHAB	
CCCCC(O)(CC)CCCC	1587702	JLLWXWTZAZXXGN-UHFFFAOYSA-N	172.312	3.508	0	40	AHAB	
CCCCCCc1ccsc1C=O	36420367	MLMPDHSLKLLTJI-UHFFFAOYSA-N	196.315	3.683	0	40	AHAB	
Cc1ccc(NCCCC2CC2)cc1	96528412	GWOGEZWQRXBBPY-UHFFFAOYSA-N	189.302	3.597	0	40	AHAB	
CC[C@](C)(Cl)c1ccccc1	1598516	PVPAMCTVDFXDNB-JTQLQIEISA-N	168.667	3.551	0	40	AHAB	
C[C@@H]1CCC[C@@H](c2ccccc2)C1	1601474	UXXPWMSRTKKHNF-DGCLKSJQSA-N	174.287	3.980	0	40	AHAB	in-vitro
CCC[C@H](C)C(=O)c1sccc1C	42728634	VFHDJKSOQPZZAI-QMMMGPOBSA-N	196.315	3.675	0	40	AHAB	
S=Cc1ccc(-c2ccccc2)cc1	136614835	OOKCTGYDXSQADG-UHFFFAOYSA-N	198.290	3.701	0	40	AHAB	
O=Cc1ccc(C2CCCCC2)cc1	6092822	KUHNCPCUPOPMDY-UHFFFAOYSA-N	188.270	3.547	0	40	AHAB	in-vitro
Cc1c(Cl)ccc2c1NCC[C@@H]2C	83983292	RNFWPWZFQFGRDK-ZETCQYMHSA-N	195.693	3.568	0	40	AHAB	
CCC1=CC[C@@H]2[C@@H]1[C@H]1C=C[C@@]2(CC)C1	104537868	QAOSJMJFXMDTEY-CRWXNKLISA-N	188.314	3.945	0	40	AHAB	
CCOCC[C@H](C)CCC=C(C)C	1842429	AUAWLMMUJFEVCX-GFCCVEGCSA-N	184.323	3.796	0	40	AHAB	
C[C@@H](c1ccccc1)c1ccccc1O	1577020	WYZIVNCBUWDCOZ-NSHDSACASA-N	198.265	3.544	0	40	AHAB	
CCCC[C@@H](O)c1ccccc1Cl	3132309	GKJCFLAJULLNGB-LLVKDONJSA-N	198.693	3.564	0	40	AHAB	
C/C(Cl)=C/CSc1ccccc1	17021289	YQGCUHPBEMLLOK-CLFYSBASSA-N	198.718	3.921	0	40	AHAB	
C/C=C\C[C@@H](C)c1ccccc1	83333231	YVNCCKPQDDILKX-DLRQAJBASA-N	160.260	3.756	0	40	AHAB	
CCC1=CC=C[C@H]1[Si](C)(C)C	195817144	URFZNXSMXZWHQE-SNVBAGLBSA-N	166.340	3.601	0	40	AHAB	
Cc1cccc(C(=O)CC(C)(C)C)c1	2514133	RHRHRLTXKBDIBC-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
CC(C)CCCNCCCC1CCC1	96528603	RCYRUDIJTVLPNP-UHFFFAOYSA-N	197.366	3.593	0	40	AHAB	
CC(C)c1cccc(-c2ccccn2)c1	88187501	KTIVRSGPQLWBBP-UHFFFAOYSA-N	197.281	3.872	0	40	AHAB	
CC(C)=CCC[C@H](C)CCC#N	2005350	XBEJNXNMXKECFF-NSHDSACASA-N	165.280	3.673	0	40	AHAB	
CC(C)C(C)(C)[C@H]1CCC(=O)[C@H](C)C1	2077785	FPDCOXAYRBJKJJ-MNOVXSKESA-N	196.334	3.674	0	40	AHAB	biogenic
CCC[C@@H](C)Nc1ccc(C)c(C)c1	19920262	JQCHJMYIHKNLAZ-GFCCVEGCSA-N	191.318	3.904	0	40	AHAB	
CCCCC/C=C\C[C@@H]1CCCC1=O	44709912	QHEUOYOHVATZEB-ZHRWSRJISA-N	194.318	3.882	0	40	AHAB	
CCC(CC)C[C@H]1CCCCC1=O	2162343	WSPDDGNMUGFUHR-LLVKDONJSA-N	182.307	3.572	0	40	AHAB	
CCCCc1cc(C)sc1C	4204057	DUOSBQJOYVIVOR-UHFFFAOYSA-N	168.305	3.708	0	40	AHAB	
C[C@@H]1CC(C)(C)Nc2ccc(F)cc21	196653594	KYJMCSGXJLHJBD-MRVPVSSYSA-N	193.265	3.523	0	40	AHAB	
CCC(CC)C(=O)c1ccccc1C	87169174	VJWWXCWPPUSBKR-UHFFFAOYSA-N	190.286	3.614	0	40	AHAB	
c1ccc(CSc2ccoc2)cc1	226190444	AMJSCERDOZHIEH-UHFFFAOYSA-N	190.267	3.572	0	40	AHAB	
CC(C)c1ccc(N)cc1C(C)C	34245077	YQBCQWYZOXZDAI-UHFFFAOYSA-N	177.291	3.516	0	40	AHAB	
CCc1ccc2[nH]c(Cl)c(C)c2c1	72220724	JEOSVTUQPKKLFA-UHFFFAOYSA-N	193.677	3.692	0	40	AHAB	
CC[C@H](C)Nc1cccc(Cl)c1	19772244	ZYRNXOGOYZGCHJ-QMMMGPOBSA-N	183.682	3.550	0	40	AHAB	
Fc1ccc(-c2ccsc2)cc1	4299218	WUOUBJDINSHIPE-UHFFFAOYSA-N	178.231	3.554	0	40	AHAB	
N1=NP=NP=NN=P1	299888837	ZKDNVBDYIWDANU-UHFFFAOYSA-N	162.957	3.502	0	40	AHAB	
CCc1ccc(C(C)(C)C)cc1	1606254	OYBFKZHDPTTWGE-UHFFFAOYSA-N	162.276	3.547	0	40	AHAB	
CCSCc1ccc(Cl)cc1	35881999	ZTXIQPAPRRNGTQ-UHFFFAOYSA-N	186.707	3.593	0	40	AHAB	
C[C@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)O1	12656706	DMDUUBPBJUFSCD-DMDPSCGWSA-N	196.334	3.770	0	40	AHAB	
Cc1ccc2nc(Cl)sc2c1C	95950029	XVEOYOLNKBLHEJ-UHFFFAOYSA-N	197.690	3.567	0	40	AHAB	
Br/C1=C\CCCCCC1	105230402	GORSJTUPMQQONE-VURMDHGXSA-N	189.096	3.619	0	40	AHAB	
CC(C)(C)CCC(C)(C)C	2039984	HXQDUXXBVMMIKL-UHFFFAOYSA-N	142.286	3.859	0	40	AHAB	
CCC(=O)c1cc(C(C)C)ccc1F	107998484	PUFOYRIKZPHSCB-UHFFFAOYSA-N	194.249	3.542	0	40	AHAB	
CC(C)c1cccc(NCC2CC2)c1	8699712	LLFFHTMCLGDQEG-UHFFFAOYSA-N	189.302	3.632	0	40	AHAB	
CC[C@H](C)N[C@@H]1C[C@H](C)CC(C)(C)C1	35708343	ZAEGLLYPDBDOQY-SDDRHHMPSA-N	197.366	3.589	0	40	AHAB	
CC[C@@](C)(Cl)c1ccccc1	90414087	PVPAMCTVDFXDNB-SNVBAGLBSA-N	168.667	3.551	0	40	AHAB	
Cc1cccc(-c2ccsc2)c1	4299220	SQYZCCOIYFJDNY-UHFFFAOYSA-N	174.268	3.724	0	40	AHAB	
Clc1cnc2ccccc2c1Cl	39203083	MEZWVUXDITWYIT-UHFFFAOYSA-N	198.052	3.542	0	40	AHAB	
Cc1c[nH]c2ccc(C(C)(C)C)cc12	82588149	DASXJGJIHMHGCP-UHFFFAOYSA-N	187.286	3.774	0	40	AHAB	
Fc1ccc(F)c(C(F)F)c1Cl	66323208	BHGGNWFRHSEYTN-UHFFFAOYSA-N	198.546	3.556	0	40	AHAB	
CC[C@@H](C)[C@@H](C)Nc1ccccc1	20085424	NFANETBZFZGEAP-GHMZBOCLSA-N	177.291	3.533	0	40	AHAB	
Fc1ccc2c(Cl)cccc2c1	59817340	IMMFMXIAWJGNLA-UHFFFAOYSA-N	180.609	3.632	0	40	AHAB	
c1ccc(-c2cccc3[nH]ccc23)cc1	34745167	LCTDIQQSJICLJM-UHFFFAOYSA-N	193.249	3.835	0	40	AHAB	in-vitro
Fc1cccc2[nH]cc(C3CCC3)c12	96029504	ZAYYSXJKTZLNEV-UHFFFAOYSA-N	189.233	3.575	0	40	AHAB	
CCCCCC[C@H](O)[C@@H]1C=CCCC1	3851207	HTVUPLMPECZASJ-OLZOCXBDSA-N	196.334	3.674	0	40	AHAB	
Cc1ccc2c(C)cc(=S)[nH]c2c1	13146624	VBWHJNKSSZEICG-UHFFFAOYSA-N	189.283	3.514	0	40	AHAB	in-vitro
CC1(C)SC=C2C1=CSC2(C)C	1581763	PSRRSGOXYKKNQI-UHFFFAOYSA-N	198.356	3.805	0	40	AHAB	
CCC(CC)Nc1ccc(F)c(F)c1	19918201	KSVKUZYCJTXGMG-UHFFFAOYSA-N	199.244	3.565	0	40	AHAB	
CCc1[nH]c2ccc(Cl)cc2c1C	34408505	DKJPVAKTMXCVCF-UHFFFAOYSA-N	193.677	3.692	0	40	AHAB	
CCC1=C[C@@H]2[C@@H]3C=C(CC)[C@@H](C3)[C@@H]2C1	2387349	STDXPWQTVGDGKE-AAVRWANBSA-N	188.314	3.945	0	40	AHAB	
CCC[C@@H](C)C(=O)c1ccc(C)s1	36942590	DWPVLTVBILHJOJ-MRVPVSSYSA-N	196.315	3.675	0	40	AHAB	
COc1cccc2c(Cl)cccc12	39208739	AAWQLBLPSHOIFM-UHFFFAOYSA-N	192.645	3.502	0	40	AHAB	
CC(C)[C@H](CC1CCCCC1)[C@@H](C)O	1656091	KAWRUXUBXNHJBP-YPMHNXCESA-N	198.350	3.610	0	40	AHAB	
CCCCCN[C@@H](C)c1cccs1	19901349	KVBKTBMMDOLRGO-JTQLQIEISA-N	197.347	3.589	0	40	AHAB	
Cc1ccc(N[C@@H](C)C(C)C)c(F)c1	20371840	JSQWJJUAILZULA-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
Cl/C=C\CSc1ccccc1	17427498	PZAMCTNORLOJBE-DAXSKMNVSA-N	184.691	3.531	0	40	AHAB	
Cc1cc(F)ccc1N[C@@H](C)C(C)C	19961268	VOHXLICGAFPACX-JTQLQIEISA-N	195.281	3.591	0	40	AHAB	
CC(C)c1ccc(-c2ccccn2)cc1	88187499	KWDCPZDJMHHCRQ-UHFFFAOYSA-N	197.281	3.872	0	40	AHAB	
CC(C)(C)/C=C\c1ccccc1	100231383	DXIJHCSGLOHNES-KTKRTIGZSA-N	160.260	3.746	0	40	AHAB	
Cc1ccc(C(=O)C(C)(C)C)cc1C	2514239	DRXPDJIYWNCJPP-UHFFFAOYSA-N	190.286	3.532	0	40	AHAB	
CC1=Cc2ccc3ccccc3c2C1	2509722	NJHHIOOKFSESTG-UHFFFAOYSA-N	180.250	3.799	0	40	AHAB