smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C1Sc2ccccc2N1C	393992	DEAHHKWRGZEJBW-UHFFFAOYSA-N	163.245	2.700	0	50	AFAA	
O=C(O)c1cc2cc(Cl)ccc2o1	532501	JETRXAHRPACNMA-UHFFFAOYSA-N	196.589	2.784	0	50	AFAA	in-vitro
c1ccc2c(-c3cn[nH]c3)ccnc2c1	1502382	PJKFKLYKZFIEHG-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CCc1nc2ccccc2s1	2557807	CVULGJIRGZVJHQ-UHFFFAOYSA-N	163.245	2.859	0	50	AFAA	endogenous,in-man
c1csc([C@@H]2CCCCCN2)c1	2582648	KRQAQWCVTRHERQ-VIFPVBQESA-N	181.304	2.953	0	50	AFAA	in-vitro
C[C@@H](O)C12CC3CC(CC(C3)C1)C2	3864426	YALBLVPSPRKDJI-AAWJQDODSA-N	180.291	2.584	0	50	AFAA	biogenic,in-vitro
CC(=O)Nc1cccc2c1CCCC2	16982780	NAJYMWNQSHRCGP-UHFFFAOYSA-N	189.258	2.524	0	50	AFAA	in-vitro
Cc1[nH]c2c(C=O)cccc2c1C	19088100	MGWPJWMJIUZCAW-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	in-vitro
CC(C)(C)c1ccc2c(c1)[C@H](O)CC2	19727083	ZFVNKELWXMPTGU-GFCCVEGCSA-N	190.286	2.964	0	50	AFAA	in-vitro
CC1(C)CNc2ccccc2S1	41581363	QYSQMZALWJWGLW-UHFFFAOYSA-N	179.288	2.983	0	50	AFAA	in-vitro
CCOC(=N)c1c[nH]c2ccccc12	100044943	QDVAJJFYMRBEIP-UHFFFAOYSA-N	188.230	2.530	0	50	AFAA	
O=C1CCC(c2ccc(O)cc2)CC1	156919	SLJYPZJZQIHNGU-UHFFFAOYSA-N	190.242	2.619	0	50	AFAA	in-vitro
O=C1OCc2cc3ccccc3cc21	393488	YNRHFBSESVPHEW-UHFFFAOYSA-N	184.194	2.510	0	50	AFAA	
CCCCC[C@H](O)C(C)(C)C	2164169	AZIWNYAWODSERA-VIFPVBQESA-N	158.285	2.974	0	50	AFAA	in-vitro
Cc1cccc(C[C@H]2CCCNC2)c1	2555466	QGDXLGZYLHVIMJ-CYBMUJFWSA-N	189.302	2.537	0	50	AFAA	in-vitro
COC(=O)[C@H](c1ccccc1)C(C)C	4823522	RHOGKBHFZYAOSG-NSHDSACASA-N	192.258	2.599	0	50	AFAA	in-vitro
CC[C@@H](N)c1ccc(Cl)cc1	9245964	JAVXFKQNRRUYMG-SECBINFHSA-N	169.655	2.750	0	50	AFAA	in-vitro
c1c2c(cc3c1CCC3)CCC2	71785831	ZVGHRKGPUUKBPP-UHFFFAOYSA-N	158.244	2.664	0	50	AFAA	in-vitro
C=COC(=O)CCCc1ccccc1	113288093	NNOIBRCUUKQWFO-UHFFFAOYSA-N	190.242	2.696	0	50	AFAA	
Nc1ccc(Cl)cc1Cl	157569	KQCMTOWTPBNWDB-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	biogenic,in-vitro
CC(=O)c1c(C)n(C)c2ccccc12	270393	RTIDNJAWGADXJK-UHFFFAOYSA-N	187.242	2.689	0	50	AFAA	in-vitro
C[C@H]1CCC[C@H](C)C1	2012733	SGVUHPSBDNVHKL-YUMQZZPRSA-N	112.216	2.833	0	50	AFAA	in-vitro
CC(C)C(=O)c1cccs1	2387683	OTQCCAKDOPROBT-UHFFFAOYSA-N	154.234	2.587	0	50	AFAA	in-vitro
CC(C)NC[C@@H](C)c1ccccc1	10436477	ZZRSCWSJSHLFSI-LLVKDONJSA-N	177.291	2.788	0	50	AFAA	
CC(C)=CC(=O)Nc1ccccc1	38337917	RINIQJLZLHTWKN-UHFFFAOYSA-N	175.231	2.591	0	50	AFAA	
C[C@@H]1CCCC(F)(F)C1	66324179	ZGCJYCWVWYQKEE-ZCFIWIBFSA-N	134.169	2.832	0	50	AFAA	
C[C@@H]1[C@H](c2ccccc2)CCCN1C	96026896	YGSCDPRMMHMQBM-DGCLKSJQSA-N	189.302	2.884	0	50	AFAA	
CC(C)c1cccc(N=S=O)c1	96032116	WORBBQZSKGRTAL-UHFFFAOYSA-N	181.260	2.838	0	50	AFAA	
C[C@@H]1CC[C@H](C2CCCCC2)NC1	219602792	QTOOFWPEBRDMBP-ZYHUDNBSSA-N	181.323	2.955	0	50	AFAA	
CCOC(=S)SC(C)(C)C	392724	JXKVUPGRPRPKIO-UHFFFAOYSA-N	178.322	2.840	0	50	AFAA	
Cc1cccc(Cl)c1	1648222	OSOUNOBYRMOXQQ-UHFFFAOYSA-N	126.586	2.648	0	50	AFAA	in-vitro
c1ccc(SC2CCNCC2)cc1	2513155	CMFUYNUDGNDTGC-UHFFFAOYSA-N	193.315	2.531	0	50	AFAA	in-vitro
Nc1ccc(Cl)c(Cl)c1F	2525756	ZPTBUEKFZSYXBD-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
Oc1cc(F)c(Cl)c(Cl)c1	138934466	LHPYRWOMBLZYDG-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	
COc1ccc2cnccc2c1Cl	140105159	FIERDMLAPYQXPH-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
Cc1ccnc(-c2cc(C)ccn2)c1	120136	NBPGPQJFYXNFKN-UHFFFAOYSA-N	184.242	2.760	0	50	AFAA	in-vitro
NN(c1ccccc1)c1ccccc1	388098	YHYKLKNNBYLTQY-UHFFFAOYSA-N	184.242	2.698	0	50	AFAA	in-vitro
CCSc1nc(C)cc(Cl)n1	393602	MBCOOEDCZBVFEL-UHFFFAOYSA-N	188.683	2.550	0	50	AFAA	in-vitro
CCCc1cccc(C)c1O	1692479	NXSQQKKFGJHACS-UHFFFAOYSA-N	150.221	2.653	0	50	AFAA	in-vitro
Fc1ncc(Cl)cc1Cl	2525820	FHQWUIZMJXPGRG-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
COc1c(Cl)ccc(F)c1C	40571991	UOSUSBBZVSEHHS-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1	169617183	NAMYMELPHNHNLV-CKYFFXLPSA-N	175.275	2.541	0	50	AFAA	in-vitro
C[Si](C)(C)c1cccc2[nH]ccc12	169847798	COFOETMEXFECLE-UHFFFAOYSA-N	189.334	2.713	0	50	AFAA	
CCCn1c(=N)sc2ccccc21	196367866	MQHVXSGCJWZXOK-UHFFFAOYSA-N	192.287	2.592	0	50	AFAA	
CCOC(=O)c1ccccc1Cl	403512	RETLCWPMLJPOTP-UHFFFAOYSA-N	184.622	2.517	0	50	AFAA	in-vitro
c1ccc(Oc2cccnc2)cc1	22010022	KDGUIKPOZGYLQJ-UHFFFAOYSA-N	171.199	2.874	0	50	AFAA	in-vitro
CCCC[C@H](C(=O)O)C(C)C	33820260	GNAKABFIXDKLCV-QMMMGPOBSA-N	158.241	2.533	0	50	AFAA	
O=Cc1ccc(Cl)c(Cl)c1F	67802842	BAJUBGNFUBFAEF-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
FC(F)(F)Oc1cccnc1Cl	82046465	VJUMNUANNCTDHC-UHFFFAOYSA-N	197.543	2.634	0	50	AFAA	in-vitro
CC(=O)c1ncc(Cl)cc1Cl	83138027	FDBXTZVAEKVARE-UHFFFAOYSA-N	190.029	2.591	0	50	AFAA	in-vitro
CC[C@@]12[C@@H]([C@H]1C)C2(C)C	253592030	MWNNOABXDFJZFF-FJXKBIBVSA-N	124.227	2.689	0	50	AFAA	
CC[C@H]1CCC(=O)C[C@@H]1OC(C)C	725361404	LOZJWLLVXOGRMQ-ONGXEEELSA-N	184.279	2.559	0	50	AFAA	
CC1(C)CCC2(CC1)CC(N)C2	1857780295	DQEOSARHNFDVCI-UHFFFAOYSA-N	167.296	2.694	0	50	AFAA	
CCC[C@H](C(=O)O)C1=CCCC1	394013	ORPCOOUCLRMUCP-VIFPVBQESA-N	168.236	2.598	0	50	AFAA	in-vitro
O=Cc1ccc2ccc(Cl)cc2n1	1526706	LZJIPAFEFGRTQS-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
COC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C	34234555	WSNSSGPONUMHFZ-OUAUKWLOSA-N	198.306	2.868	0	50	AFAA	
COC1=CC(C)=CC(C)=CC(C)=N1	38822809	GUNOJUQSYNBSLW-UHFFFAOYSA-N	177.247	2.841	0	50	AFAA	
CC(C)[C@]12CC(=O)C(C)(C)[C@H]1C2	71786810	GVLKANPTYNHFPR-KCJUWKMLSA-N	166.264	2.648	0	50	AFAA	
F[C@H]1C2C[C@@H]3C[C@H](C2)CC1(F)C3	100814091	ZFOWGCVSVBFAMK-ZYXJHOAFSA-N	172.218	2.873	0	50	AFAA	
C[Si](C)(C)NCc1ccccc1	195781183	OVONARZNQIKMGQ-UHFFFAOYSA-N	179.339	2.611	0	50	AFAA	
Cc1ccc(N(C)C)c(Cl)c1	409836	GPYYUDWDKLIISZ-UHFFFAOYSA-N	169.655	2.714	0	50	AFAA	
c1ccc2c(c1)nc1sccn12	500585	IHCQWURUZRYCIU-UHFFFAOYSA-N	174.228	2.549	0	50	AFAA	
CSCc1ccccc1	1674080	OFQPKKGMNWASPN-UHFFFAOYSA-N	138.235	2.550	0	50	AFAA	endogenous,in-man
CC(C)OC(=S)Nc1ccccc1	2471063	FJFQKLYYYLPHND-UHFFFAOYSA-N	195.287	2.808	0	50	AFAA	
CN(C)c1ccc2cc(C=O)ccc2c1	13547929	IVFSOOIWIYPDLX-UHFFFAOYSA-N	199.253	2.718	0	50	AFAA	in-vitro
Cc1c(C=O)[nH]c2c(Cl)cccc12	19088942	FLYFADJEUDJOJU-UHFFFAOYSA-N	193.633	2.942	0	50	AFAA	in-vitro
CCO[C@@H]1CC(=O)CC[C@@H]1C(C)(C)C	725360028	GGDXQXJPBNSVIH-WDEREUQCSA-N	198.306	2.807	0	50	AFAA	
Cc1ccc(OC(F)(F)F)cc1	153623	JUXFXYQUXNXVAA-UHFFFAOYSA-N	176.137	2.894	0	50	AFAA	in-vitro
CN(C)c1ccc2ccccc2c1	1841228	IKZPRXHVTFNIEK-UHFFFAOYSA-N	171.243	2.906	0	50	AFAA	in-vitro
CC(C)C[C@@H](O)Cc1ccccc1	1849803	IUADYGVMSDKSMB-GFCCVEGCSA-N	178.275	2.636	0	50	AFAA	endogenous,in-man
Cc1ccc2nc(C)c(C)nc2c1	2563263	GQRWKGBOBWHKHP-UHFFFAOYSA-N	172.231	2.555	0	50	AFAA	
Nc1ccc(SC(F)F)cc1	2572376	ODJCIHKBMUREOC-UHFFFAOYSA-N	175.203	2.584	0	50	AFAA	in-vitro
CCn1cnc2cc(Cl)ccc21	34216329	XHEABVQBDRMBMU-UHFFFAOYSA-N	180.638	2.710	0	50	AFAA	in-vitro
Nc1ccc(-c2ccccc2)cc1	38338719	DMVOXQPQNTYEKQ-UHFFFAOYSA-N	169.227	2.936	0	50	AFAA	endogenous,in-man
CC(C)C(=O)Nc1c(F)cccc1F	70218485	GNPAETCSHIDHRP-UHFFFAOYSA-N	199.200	2.559	0	50	AFAA	
C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@@H]4[C@@H]23	216518416	MJIHERHSZFWSLY-DZWYAWRYSA-N	158.244	2.919	0	50	AFAA	
CC[C@H]1CCC(=O)C[C@H]1OC(C)(C)C	725361802	NTUOGYNKXAEOCL-GXSJLCMTSA-N	198.306	2.949	0	50	AFAA	
COc1cc2ccccc2cc1O	402384	SJTNTIRIRIPZDV-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
CN[C@H](C)c1ccc(Cl)cc1	12956849	ZTHCGUAPWQKOPA-SSDOTTSWSA-N	169.655	2.620	0	50	AFAA	in-vitro
CCC(=O)c1c(C)cc(C)cc1O	34254286	BHKDPAPVRAFUKH-UHFFFAOYSA-N	178.231	2.602	0	50	AFAA	
Cc1ccc([C@@H](N)C(F)(F)F)cc1	40448726	UXPQTBRCSUZWOK-MRVPVSSYSA-N	189.180	2.557	0	50	AFAA	in-vitro
CCCc1c(Cl)ncnc1Cl	82473973	PZYFPCIJYWJJSF-UHFFFAOYSA-N	191.061	2.736	0	50	AFAA	
O=Cc1c(F)cccc1C(F)F	212570643	OYYFZVTWZNUBIS-UHFFFAOYSA-N	174.121	2.576	0	50	AFAA	
CCN(CC)[C@@H]1[C@H]2C[C@H]3[C@H]1[C@@]3(CC)C2	245312640	WSNIIOHKULYGRI-YYHQMBLXSA-N	193.334	2.763	0	50	AFAA	
CCC(C)(C)c1ccc(O)c(N)c1	163723	APOFDNKYFPDSLE-UHFFFAOYSA-N	179.263	2.662	0	50	AFAA	in-vitro
CSc1ccc(C(C)=O)cc1	330143	JECUZQLBQKNEMW-UHFFFAOYSA-N	166.245	2.611	0	50	AFAA	in-vitro
CC(=O)c1ccc(Cl)c(C)c1	2507458	XOIGZLJCLDWTQH-UHFFFAOYSA-N	168.623	2.851	0	50	AFAA	
Nc1nc2ccc(Cl)cc2s1	16989831	VMNXKIDUTPOHPO-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
CC/C=C\CC[C@]1(C)CCC(=O)O1	34484539	NIKDJTTZUYNCMM-DOGVGXBMSA-N	182.263	2.829	0	50	AFAA	
FC(F)(F)[C@@H]1Cc2ccccc2N1	76632105	ZBCLMTMXGXNCIR-QMMMGPOBSA-N	187.164	2.586	0	50	AFAA	
C=Cc1cc(Cl)cnc1F	209831946	BNQGGEIYXLLKQJ-UHFFFAOYSA-N	157.575	2.517	0	50	AFAA	
CC(=O)c1ccc(C)cc1C	1706892	HSDSKVWQTONQBJ-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	endogenous,in-man
CCCCC(N)CCCC	2563297	BKEVGGILGWUWSB-UHFFFAOYSA-N	143.274	2.694	0	50	AFAA	
CC[C@@H](N)c1cccc(Cl)c1	13330577	PLIWCUPYMOIFAV-SECBINFHSA-N	169.655	2.750	0	50	AFAA	in-vitro
Clc1cccc(-c2cccnc2)n1	38916617	UCUYYVLLYRTQBN-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	
CC/C=C/CCOC(=O)[C@H](C)CC	1850745	JKKGTSUICJWEKB-VQCYPWCPSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
COc1cccc(-c2ccc(N)cc2)c1	2574119	OSWFIVFLDKOXQC-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
Cc1ccc(-c2cc(C)[nH]n2)cc1	6187915	GCBXABQYUJKQHX-UHFFFAOYSA-N	172.231	2.694	0	50	AFAA	in-vitro
Fc1c(Cl)ccnc1Cl	40456459	YYLNWRWYEJBBQX-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
F/C=C(\Br)C(F)(F)F	64220201	GJAJMLHFWTWPES-UPHRSURJSA-N	192.937	2.755	0	50	AFAA	in-vitro
COC1=NC(C)=CC(C)=C[C@H](C)C1	101036229	RKMPFRSYFABYKS-VIFPVBQESA-N	179.263	2.921	0	50	AFAA	
O=Cc1cccc2c(Cl)ccnc12	257821906	GCRKODYDXNWXPQ-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
CC(C)(N)C(F)(F)C1CCCCC1	258967112	HOJHFAUMVBYEKC-UHFFFAOYSA-N	191.265	2.939	0	50	AFAA	
CC1(C)CCC2(CC1)CC(O)C2	1857780478	JYUOKZLRWDBYIQ-UHFFFAOYSA-N	168.280	2.728	0	50	AFAA	
Fc1ccc(F)c(Br)c1	160131	XCRCSPKQEDMVBO-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	in-vitro
CCN(CC)CCOC1=CCC=CC1	4800747	SYIFFSXIQMMYOA-UHFFFAOYSA-N	195.306	2.579	0	50	AFAA	
CC[C@H](C)Oc1cc(C)ccc1CN	51581226	HWAGRBFAABXCQC-JTQLQIEISA-N	193.290	2.631	0	50	AFAA	in-vitro
Fc1cnc(Cl)cc1Cl	79058005	SZVOULWPEYQUJX-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
CC1(C)CCc2cccc(C=O)c2O1	140772024	RIDVVSLGHIBFMK-UHFFFAOYSA-N	190.242	2.603	0	50	AFAA	
CC(C)(C)[Si](C)(C)C#N	170155963	CWAKIXKDPQTVTA-UHFFFAOYSA-N	141.290	2.558	0	50	AFAA	
COc1cccc2cc(C(C)=O)oc12	156175	MUUMFANQVPWPFY-UHFFFAOYSA-N	190.198	2.644	0	50	AFAA	biogenic,in-vitro
Cc1ccsc1Br	166959	YYJBWYBULYUKMR-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
CCOC(=O)Nc1c(C)cccc1C	397342	IJAQDOIKWBEHFN-UHFFFAOYSA-N	193.246	2.872	0	50	AFAA	
CC(C)CC(=O)OC1CCCCC1	1729185	SQPOKBBCNZIWFI-UHFFFAOYSA-N	184.279	2.908	0	50	AFAA	endogenous,in-man
CC(C)CCC(=O)C(C)C	1873128	HFNWDYQEGABWQS-UHFFFAOYSA-N	142.242	2.648	0	50	AFAA	in-vitro
Brc1ccc([C@H]2CO2)cc1	5018611	NNINSLOEPXEZOZ-MRVPVSSYSA-N	199.047	2.520	0	50	AFAA	
Cc1ccc2cc(C(=O)O)sc2c1	16123731	KQRBOHOKLNORTA-UHFFFAOYSA-N	192.239	2.908	0	50	AFAA	in-vitro
COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@@H]31	247946041	JXGLXMDIQUFANU-JULQROHOSA-N	184.238	2.692	0	50	AFAA	
Cc1cc(Cl)cc(Cl)c1CO	263622800	AZNLRWQGTCAQDK-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
CC(C)NCc1cc2ccccc2[nH]1	22863339	XYHLWHXETHCNAU-UHFFFAOYSA-N	188.274	2.666	0	50	AFAA	
CCCCC[C@H](C)CCN	71773119	GLLXYAXQZYZGBM-VIFPVBQESA-N	143.274	2.552	0	50	AFAA	
C=CC(=O)Nc1ccc(C2CC2)cc1	606258717	XNALRQRPKWNMSV-UHFFFAOYSA-N	187.242	2.689	0	50	AFAA	
Cc1cnc(Cl)cc1Cl	21981799	DUPJNQNLAKJWKU-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
O=Cc1cc2cc(F)ccc2s1	52507909	GNZOCQQFVGXLLK-UHFFFAOYSA-N	180.203	2.853	0	50	AFAA	
Fc1cc(C(F)(F)F)cnc1S	238583940	GCLCERADWKUBFA-UHFFFAOYSA-N	197.156	2.528	0	50	AFAA	
FC1(F)CC=C(Cl)CC1	261493738	IHRJHOCFZOOHOU-UHFFFAOYSA-N	152.571	2.928	0	50	AFAA	
C=CC(=O)N[C@@H]1CCC[C@H]1C(C)(C)C	1336681003	IIWOUYGGUKHQDO-NXEZZACHSA-N	195.306	2.503	0	50	AFAA	
CC(=O)c1ccccc1Cl	1598575	ZDOYHCIRUPHUHN-UHFFFAOYSA-N	154.596	2.543	0	50	AFAA	in-vitro
CC/C=C/CCOC(=O)C(C)C	5761894	OSMAJVWUIUORGC-AATRIKPKSA-N	170.252	2.542	0	50	AFAA	
CC1CCC(NCc2ccco2)CC1	12410107	VVZFFBUMEYIHPW-UHFFFAOYSA-N	193.290	2.948	0	50	AFAA	
COC[C@H](C)NC1CCCCCCC1	3683452	UGTXPBKYRLHNPY-NSHDSACASA-N	199.338	2.724	0	50	AFAA	
Cc1ccc([C@@H]2CCCN2)cc1C	4234769	UWEGZHRBGMAQHN-LBPRGKRZSA-N	175.275	2.728	0	50	AFAA	in-vitro
c1ccc(Nc2ccncc2)cc1	11535658	DKQSRQLSDPYGCJ-UHFFFAOYSA-N	170.215	2.825	0	50	AFAA	in-vitro
c1ccc(-c2cc3cccnc3[nH]2)nc1	19402595	HBNIHJMRARVJNP-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
C[C@@H]1Cc2ccc(Cl)cc2C1=O	39273835	GVWWIBFTRLTHMY-ZCFIWIBFSA-N	180.634	2.715	0	50	AFAA	
CCCC[C@@H](CC)OC(C)=O	95618214	QICIMADZMWGDTQ-SECBINFHSA-N	158.241	2.518	0	50	AFAA	endogenous,in-man
O[C@H]1C=C[C@]23C=CC=C[C@@]12CCCC3	101140121	MBHPMBWAFUVWFM-YNEHKIRRSA-N	188.270	2.590	0	50	AFAA	
C[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	248340976	VRLWYYZVFNNMET-ZKKRXERASA-N	146.233	2.631	0	50	AFAA	
C[C@@]12C[C@H]3[C@H]1[C@@H]3c1ccccc12	257357875	QNNOVYZSTZHNLJ-YJQGPUDQSA-N	156.228	2.691	0	50	AFAA	
Fc1ccc(S)cc1OC(F)F	263623608	IZFCALMRPGQRND-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
Nc1ccc(C(F)(F)F)c(F)c1F	157184	RRTVKWPCWJVMGM-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
Cc1ccc2ccccc2c1C=O	2581186	WIAZTPUQHUFMQA-UHFFFAOYSA-N	170.211	2.961	0	50	AFAA	in-vitro
CC[C@H](C)[C@H]1N=C(C)[C@H](C)S1	29786592	FLBOQJFNAYJWIA-XVYDVKMFSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
Cc1ccc([C@H](C)N)cc1Cl	34596028	ROIRSRKHNYYKOM-ZETCQYMHSA-N	169.655	2.668	0	50	AFAA	
O=Cc1c(F)cccc1C1CC1	113565581	CEWIUCWQYKLAOJ-UHFFFAOYSA-N	164.179	2.516	0	50	AFAA	
Cc1ccc([C@](C)(O)C2CC2)cc1	1609588	IJYCFWNBUFSFNP-LBPRGKRZSA-N	176.259	2.613	0	50	AFAA	in-vitro
CCc1cc(CC)cc(C(=O)O)c1	5956187	MSWNGSGXXVLVPG-UHFFFAOYSA-N	178.231	2.510	0	50	AFAA	
c1ccc(CCCc2ccncc2)nc1	15781978	BXWJUORVYMIJPC-UHFFFAOYSA-N	198.269	2.652	0	50	AFAA	
CCNc1cccc(CC)c1	19962287	HIPBGESCMZUXNS-UHFFFAOYSA-N	149.237	2.681	0	50	AFAA	
CC1(C)Cc2cc(C(=O)O)sc2C1	116054554	RXULLQCHITUUFS-UHFFFAOYSA-N	196.271	2.571	0	50	AFAA	
Oc1ccc2c(Cl)cncc2c1	259726056	MFZIGFWIFZYQPQ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
Cc1cccc(C(C)C)c1N	2166821	DDTKYVBFPULMGN-UHFFFAOYSA-N	149.237	2.701	0	50	AFAA	in-vitro
Cc1ccc(C=O)c(Br)c1	2526509	MUZMDYCVUCMIDC-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
C[C@H]1CC[C@](C)(C(=O)O)C1(C)C	3846003	JDFOIACPOPEQLS-OIBJUYFYSA-N	170.252	2.533	0	50	AFAA	
Fc1ncc(Cl)cc1C(F)(F)F	16159398	UQKWUFVIEULBAH-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
CCc1[nH]nc(C(F)(F)F)c1Cl	164984924	XPHOQLFXRQWBOK-UHFFFAOYSA-N	198.575	2.644	0	50	AFAA	
CC(=O)c1ccc(Cl)cc1	896324	BUZYGTVTZYSBCU-UHFFFAOYSA-N	154.596	2.543	0	50	AFAA	in-vitro
Clc1ccccc1C[C@@H]1CCCN1	2582606	DPKCYWNTWVXNKT-JTQLQIEISA-N	195.693	2.635	0	50	AFAA	in-vitro
Oc1cc(F)cc(C(F)(F)F)c1	4265118	VNTKPYNBATZMSV-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	
CC[C@](C)(OC(C)=O)c1ccccc1	4824221	WNOLPMNYGYFRHP-LBPRGKRZSA-N	192.258	2.875	0	50	AFAA	
Oc1ccc2ncc3c(c2c1)CCCC3	135720295	DRLVFCBEPKUCNT-UHFFFAOYSA-N	199.253	2.819	0	50	AFAA	
Cc1scc(C(=O)O)c1C1CC1	149116819	QHSULTJQUNGNFC-UHFFFAOYSA-N	182.244	2.632	0	50	AFAA	
CCOC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C	119381	VIMXTGUGWLAOFZ-NXEZZACHSA-N	196.290	2.788	0	50	AFAA	biogenic,in-vitro
CC(=O)Oc1ccc(C(C)(C)C)cc1	394040	FSALNWWFUMHOAU-UHFFFAOYSA-N	192.258	2.909	0	50	AFAA	
C[C@H]1CC(=O)c2cc(Cl)ccc2N1	401180	RGCKLWIJZOSAAP-LURJTMIESA-N	195.649	2.727	0	50	AFAA	
C[C@@H]1Nc2ccccc2[C@@H]1C	1691000	NNPSOAOENINXMR-SFYZADRCSA-N	147.221	2.604	0	50	AFAA	
O=C(O)c1c(Cl)[nH]c2ccccc12	1761277	SXIIAHIAZAMFPW-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
C[n+]1cccc(/C=C/c2ccccc2)c1	2156541	YZQHKNNPHYJNEF-MDZDMXLPSA-N	196.273	2.682	0	50	AFAA	
COc1ccccc1[C@H]1CCCCN1	3734424	ZZBFEVGWWXDHPT-LLVKDONJSA-N	191.274	2.510	0	50	AFAA	in-vitro
C=CC(=O)N[C@@H]1CCC(C)(C)C[C@H]1C	1336702675	SFSODBMHCVHKQL-NXEZZACHSA-N	195.306	2.503	0	50	AFAA	
CCc1ccccc1C	1598717	HYFLWBNQFMXCPA-UHFFFAOYSA-N	120.195	2.557	0	50	AFAA	biogenic,in-man
C/C=C1\CCCC[C@H]1C[C@H](C)O	43762943	LMFOLYNYSCLXJH-ACNRNRJBSA-N	168.280	2.894	0	50	AFAA	
O=C(O)c1cc2[nH]ccc2cc1Cl	82908366	DNUYYBOKMAGJPF-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
COc1c(F)cc(F)cc1Cl	115594328	XAMFHWSRXSXGGL-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
C[C@H](Nc1cnc[nH]1)C1CCCCC1	225511122	SYONYHLTBXKLJQ-VIFPVBQESA-N	193.294	2.790	0	50	AFAA	
OCc1c(Cl)cc(F)cc1Cl	261508763	WRHRHDWLXZXULE-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	
C[C@@H](CCN)Sc1ccccc1	391658	QZWOHZATVPAJTJ-VIFPVBQESA-N	181.304	2.516	0	50	AFAA	
Cc1cc(C)c(N(C)C)c(C)c1	1081122	JZBZLRKFJWQZHU-UHFFFAOYSA-N	163.264	2.678	0	50	AFAA	in-vitro
CC(C)(C)[C@](C)(O)c1ccccc1	3121837	HVYOVJPTWXVNKQ-GFCCVEGCSA-N	178.275	2.940	0	50	AFAA	
Cc1cc([C@H](C)N)ccc1Cl	3705637	ZZOSBFSBUHOOTJ-ZETCQYMHSA-N	169.655	2.668	0	50	AFAA	
CNc1ccc(C)c(Cl)c1	20039081	JDGUVFZDTYKQJS-UHFFFAOYSA-N	155.628	2.690	0	50	AFAA	in-vitro
CCCCCC[C@H](C)C(=O)N(C)C	71773321	RBJZHBGTIAOBSK-JTQLQIEISA-N	185.311	2.681	0	50	AFAA	
CCCCCC[C@@H]1OC(=O)C[C@@H]1C	5820603	XNRLAEXLQFIKEY-UWVGGRQHSA-N	184.279	2.908	0	50	AFAA	endogenous,in-man
CCCC(=O)Cc1ccccc1F	32007421	GMMMQJLGYDGODB-UHFFFAOYSA-N	180.222	2.737	0	50	AFAA	
CSc1cccc(SC)c1C=O	90668744	BPTQRUHJHYYKCG-UHFFFAOYSA-N	198.312	2.943	0	50	AFAA	
CC(C)(C)Oc1cccc(C(=O)O)c1	2529955	IURSJORDCNZJFE-UHFFFAOYSA-N	194.230	2.562	0	50	AFAA	
Cc1c(C)n(C)c2ccc(O)cc12	146390915	VXAIEZQYMTYPDN-UHFFFAOYSA-N	175.231	2.501	0	50	AFAA	
CC(C)=CCC/C(C)=C/C(=O)O	1758085	ZHYZQXUYZJNEHD-VQHVLOKHSA-N	168.236	2.764	0	50	AFAA	endogenous,in-man
FC(F)(F)c1ccc(Cl)cn1	15440742	JRUFUZIAZUPVQK-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	in-vitro
C1=CCC2(CC1)CC2	71785565	YDXJVXWWCWMZQA-UHFFFAOYSA-N	108.184	2.507	0	50	AFAA	
C1=C[C@@]23CCC[C@@H]2C[C@H]1C3	101049364	LBSCDIMGEJTYKZ-IVZWLZJFSA-N	134.222	2.753	0	50	AFAA	
O=Cc1cc2c(Cl)nccc2s1	238523087	WIJJQDFZHFZBSD-UHFFFAOYSA-N	197.646	2.762	0	50	AFAA	in-vitro
CN1C(C)(C)CCCC1(C)C	1482137	XULIXFLCVXWHRF-UHFFFAOYSA-N	155.285	2.659	0	50	AFAA	world
CCc1cc(C)ccc1C	1699570	AXIUBBVSOWPLDA-UHFFFAOYSA-N	134.222	2.866	0	50	AFAA	in-man
COc1cc(Cl)cc2[nH]ccc12	2561215	VATCRGBXBABPDD-UHFFFAOYSA-N	181.622	2.830	0	50	AFAA	in-vitro
CCc1ccc([C@@H]2CCCN2)cc1	3732376	IBPIAQWYWUWFPS-LBPRGKRZSA-N	175.275	2.674	0	50	AFAA	
FC(F)(F)c1ccsc1	15440554	CORHGUPIEQAJDV-UHFFFAOYSA-N	152.140	2.767	0	50	AFAA	
NCc1ccc(-c2ccco2)c(F)c1	133825381	NYQQZQMJSRUIPW-UHFFFAOYSA-N	191.205	2.544	0	50	AFAA	
CC(C)(C)CC1CC(C=O)C1	144135338	IXXCSDOJDCPNAH-UHFFFAOYSA-N	154.253	2.648	0	50	AFAA	
C1CC[C@]23[C@@H]4CCC[C@@]2(C1)[C@@H]43	216367512	OYYRPJVMHQFXKK-CHWFTXMASA-N	148.249	2.977	0	50	AFAA	
Cc1n[nH]cc1-c1cc(F)ccc1F	725272257	OJEACNXVXAZQNF-UHFFFAOYSA-N	194.184	2.663	0	50	AFAA	
CC(=O)O[C@@H](c1ccccc1)C(C)C	409757	UMFZMZGXBJNXDZ-GFCCVEGCSA-N	192.258	2.947	0	50	AFAA	
CC(C)(C)[C@H](O)c1ccccc1	1730144	YBVRFTBNIZWMSK-SNVBAGLBSA-N	164.248	2.766	0	50	AFAA	in-vitro
Clc1ccc(-c2ccno2)cc1	2578075	DLWSAUPFARYKDH-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
COc1ccc(C(F)(F)F)cc1F	39369905	AWKDWWZJPJHTRQ-UHFFFAOYSA-N	194.127	2.853	0	50	AFAA	
CC(=O)OCC1=C(C)[C@H](C(C)C)CC1	43763006	VRJMSJMNEVZIFW-LBPRGKRZSA-N	196.290	2.932	0	50	AFAA	
CC(C)=C[C@]12CCC[C@H]1CCC(=O)O2	71786120	VTLKBAPZTARNCC-CMPLNLGQSA-N	194.274	2.829	0	50	AFAA	
C[C@H](Cc1ccccc1)N1CCCC1	96026794	AWNZMWZMSDWFCV-GFCCVEGCSA-N	189.302	2.713	0	50	AFAA	
N[C@@H]1c2ccccc2[C@H]2CC[C@H]1C2	1857778028	NGPQQKRSMYWPBQ-AUTRQRHGSA-N	173.259	2.584	0	50	AFAA	
Cc1ccc([C@@H](O)C(F)(F)F)cc1	281997	LNYGOJDJKXEXDR-MRVPVSSYSA-N	190.164	2.591	0	50	AFAA	in-vitro
Cc1cscc1Br	403209	MBUSOPVRLCFJCS-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
O=C(O)CC12CC3CC(CC(C3)C1)C2	107420	AOTQGWFNFTVXNQ-UHFFFAOYSA-N	194.274	2.678	0	50	AFAA	biogenic
Nc1cccc(Cl)c1N1CCCC1	556351	AURSQVBYAKAFDC-UHFFFAOYSA-N	196.681	2.522	0	50	AFAA	in-vitro
Cc1cc2c(Cl)ncnc2s1	2505873	NNEBWENPZIGRQK-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
Fc1ccc([C@H]2CCCCN2)cc1	3734427	IAQQDIGGISSSQO-LLVKDONJSA-N	179.238	2.640	0	50	AFAA	in-vitro
N#[N+]c1ccc(Br)cc1	4291222	UPQQTAIBAVTEGV-UHFFFAOYSA-N	184.016	2.934	0	50	AFAA	in-vitro
COc1ccc(-c2ccccc2)cc1N	119901	DTYBRSLINXBXMP-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	biogenic,in-vitro
O=Cc1ccc(C(F)(F)F)cc1	156751	BEOBZEOPTQQELP-UHFFFAOYSA-N	174.121	2.518	0	50	AFAA	in-vitro
O[C@@H]1CCCSc2ccccc21	347382	KAFZCUFUJCWFTO-SECBINFHSA-N	180.272	2.606	0	50	AFAA	in-vitro
Nc1ccccc1NCc1ccccc1	2243481	ZOBQXWFQMOJTJF-UHFFFAOYSA-N	198.269	2.881	0	50	AFAA	in-vitro
CCCCCNc1cncc(Cl)n1	15021359	JUQJZRNQHXLKHI-UHFFFAOYSA-N	199.685	2.732	0	50	AFAA	in-vitro
COc1cc2cc[nH]c2cc1Cl	37625159	SSBPRGFEADRKDA-UHFFFAOYSA-N	181.622	2.830	0	50	AFAA	in-vitro
COC1=NC(C)=CC(C)=C[C@@H](C)C1	104278535	RKMPFRSYFABYKS-SECBINFHSA-N	179.263	2.921	0	50	AFAA	
c1ccc2c(c1)[C@@H]1[C@@H]3[C@@H]4[C@@H]3[C@H]3[C@H]1[C@@H]3[C@H]24	253588901	YNJHEGQIMPXSPG-SLSSAEIFSA-N	180.250	2.619	0	50	AFAA	
Clc1nnc(Cl)c2ccccc12	39640	ODCNAEMHGMYADO-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
CC(C)CCOC(=O)CC(C)C	1693629	XINCECQTMHSORG-UHFFFAOYSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
c1ccc(-c2cccnc2)cc1	2040069	HJKGBRPNSJADMB-UHFFFAOYSA-N	155.200	2.749	0	50	AFAA	in-vitro
Fc1cc(S)cc(Cl)c1	4242554	DTSLZRFPVMQLER-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
c1ccc(S[C@@H]2CCCNC2)cc1	15020940	MIRYNHKEQYZFKF-LLVKDONJSA-N	193.315	2.531	0	50	AFAA	in-vitro
C[C@@H]1CC[C@@H](C(C)(C)C)[C@@H](O)C1	17149284	OLSGPMSPGKZAEI-BBBLOLIVSA-N	170.296	2.830	0	50	AFAA	
[C-]#[N+]c1ccc([N+]#[C-])cc1	95686594	IXACFSRTSHAQIX-UHFFFAOYSA-N	128.134	2.788	0	50	AFAA	
CONCC1CCC(C(C)(C)C)CC1	157291825	HCWUNTNFCZWMHK-UHFFFAOYSA-N	199.338	2.990	0	50	AFAA	in-vitro
C[Si](C)(C)c1cccc(F)c1F	195846690	KKRXYQBIDGSYLL-UHFFFAOYSA-N	186.277	2.510	0	50	AFAA	
COc1ccc(OC)c2ccccc12	141876	FWWRTYBQQDXLDD-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	
Sc1cccc2cccnc12	389710	MHTSJSRDFXZFHQ-UHFFFAOYSA-N	161.229	2.524	0	50	AFAA	in-vitro
OC(c1ccccc1)c1ccccc1	1664716	QILSFLSDHQAZET-UHFFFAOYSA-N	184.238	2.768	0	50	AFAA	in-vitro
C/C=C/C(=O)Nc1c(C)cccc1C	2166482	JGUDBVOIXXBIOV-GQCTYLIASA-N	189.258	2.818	0	50	AFAA	
Nc1cccc(/C=C/c2ccccn2)c1	3887966	WVPUKLNVCMBNMD-BQYQJAHWSA-N	196.253	2.834	0	50	AFAA	in-vitro
CCCCc1nc2c(N)cccc2o1	8730197	PKVTUWRAAMTHQM-UHFFFAOYSA-N	190.246	2.753	0	50	AFAA	
Brc1ccccc1[C@@H]1CO1	22166465	ZHYZZBGVWDYSEW-QMMMGPOBSA-N	199.047	2.520	0	50	AFAA	in-vitro
C=C(F)c1ccccc1	96028547	DAEXAGHVEUWODX-UHFFFAOYSA-N	122.142	2.627	0	50	AFAA	
CCCC1(CCC)CCCN1C(C)=O	872632525	WOTHQMBWDGJWQV-UHFFFAOYSA-N	197.322	2.968	0	50	AFAA	
Cc1ccc(CCCC(=O)O)cc1C	398166	ABMVUAWFTZKZDV-UHFFFAOYSA-N	192.258	2.711	0	50	AFAA	in-vitro
CCOc1ccc2ncccc2c1	399991	AJAKVPMSAABZRX-UHFFFAOYSA-N	173.215	2.634	0	50	AFAA	
CCCSc1ccc(N)cc1	4045565	PZHFERQADHACDR-UHFFFAOYSA-N	167.277	2.771	0	50	AFAA	in-vitro
C(=C\c1ccccn1)\c1ccncc1	4707457	RETWYDZOYDJBIX-PLNGDYQASA-N	182.226	2.647	0	50	AFAA	
Cc1nc(Cl)cc(C(C)C)n1	20427062	NBTQEPZTDCYJTE-UHFFFAOYSA-N	170.643	2.562	0	50	AFAA	in-vitro
CC(C)Sc1ccc(O)cc1	37995574	DVDGHEZGPNPQAV-UHFFFAOYSA-N	168.261	2.893	0	50	AFAA	
C[C@H]1C[C@@H](C)C[C@H]([C@H](C)C(=O)O)C1	252591553	DPQASIODGLHIFG-QCLAVDOMSA-N	184.279	2.779	0	50	AFAA	
CO[C@](F)(Cl)C(F)(Cl)Cl	8698330	OBEMXOBUAQYSRL-VKHMYHEASA-N	199.411	2.596	0	50	AFAA	in-vitro
CC(C)(N)c1ccc(Cl)cc1	11883987	JCUUNSQUTQELEZ-UHFFFAOYSA-N	169.655	2.534	0	50	AFAA	in-vitro
CCc1oc2c(N)cccc2c1C	19093365	JVMACQRLSVISKI-UHFFFAOYSA-N	175.231	2.886	0	50	AFAA	
O=Cc1ccc(C2CC2)c(F)c1	149863938	MJBSAGYRPNSMDZ-UHFFFAOYSA-N	164.179	2.516	0	50	AFAA	
C[Si](C)(C)[C@H]1CCCC[C@@H]1O	169828528	FVZWRQLLXORVQJ-IUCAKERBSA-N	172.344	2.630	0	50	AFAA	
Cc1cc(Cl)nc([C@@H]2CC2(C)C)n1	235859361	CPHDHSGJXXTRNO-ZETCQYMHSA-N	196.681	2.952	0	50	AFAA	
Cc1ccc(C(=O)O)c2ccccc12	403441	SIVYRLBDAPKADZ-UHFFFAOYSA-N	186.210	2.846	0	50	AFAA	in-vitro
CCCCOC(=O)Cc1ccccc1	2015545	LDOXTQYWWYXYSQ-UHFFFAOYSA-N	192.258	2.572	0	50	AFAA	endogenous,in-man
CCOc1ccc(Cl)cc1F	2567850	UHEYQGKTRZGNML-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
CC(C)C[C@@H]1CCCCCN1	3734863	GRVWYQLLHYYWCT-JTQLQIEISA-N	155.285	2.565	0	50	AFAA	in-vitro
C(=C/c1ccccn1)\c1ccncc1	4506021	RETWYDZOYDJBIX-SNAWJCMRSA-N	182.226	2.647	0	50	AFAA	
CC(C)[C@H](C)NCc1ccccc1	19091299	VSTYIEJFRYCKGB-NSHDSACASA-N	177.291	2.821	0	50	AFAA	in-vitro
CCCOc1ccc([C@H](N)CC)cc1	19092990	UXBGKVYPMODQSH-GFCCVEGCSA-N	193.290	2.885	0	50	AFAA	in-vitro
COc1cc(Cl)c(Cl)cc1N	34064488	OMUPQCXITFAUCB-UHFFFAOYSA-N	192.045	2.584	0	50	AFAA	
Fc1nc(Cl)ccc1C(F)(F)F	67802788	FKZLIRCOUIOUHX-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
O=C(O)c1cccc([C@@H]2CC2(F)F)c1	258058655	KONANCUVFMFIFD-QMMMGPOBSA-N	198.168	2.507	0	50	AFAA	
Nc1cc(Cl)cc(Cl)c1	157609	UQRLKWGPEVNVHT-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	biogenic,in-vitro
CC(C)=C[C@H]1C[C@@H](C)CCO1	4082318	CZCBTSFUTPZVKJ-UWVGGRQHSA-N	154.253	2.768	0	50	AFAA	endogenous,in-man
Nc1cc(F)c(Cl)c(F)c1Cl	34102335	CQYFSYCXGWMSBI-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	in-vitro
CCCSc1cccc(O)c1	75557057	VWNMPBYIXAGMLP-UHFFFAOYSA-N	168.261	2.894	0	50	AFAA	
C[C@@H]1[C@H]2C=C[C@H]([C@@H]1C)[C@H]1C=C[C@@H]21	253591169	OVAPAGAIKISKIM-OHUUWBQVSA-N	160.260	2.877	0	50	AFAA	
Cc1cc(C)c(C(=O)O)c(C)c1C	391266	CLWNWHIYDPUQMQ-UHFFFAOYSA-N	178.231	2.618	0	50	AFAA	
O=C(c1ccccc1)c1ccccc1	968233	RWCCWEUUXYIKHB-UHFFFAOYSA-N	182.222	2.918	0	50	AFAA	endogenous,fda
C/C=C/[C@H](C)CC	1699393	MBNDKEPQUVZHCM-PTYLAXBQSA-N	98.189	2.609	0	50	AFAA	in-vitro
CC1=C[C@H]2[C@H](CC1)C2(C)C	2242633	IBVJWOMJGCHRRW-IUCAKERBSA-N	136.238	2.999	0	50	AFAA	biogenic,in-man
CCOc1ccc(OCC)c(C)c1	2548273	YIFVHORAWWWSQT-UHFFFAOYSA-N	180.247	2.792	0	50	AFAA	
Brc1cnc2ccoc2c1	35270604	JGFXSVJDCAIQJE-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CC1(C)[C@H]2CC[C@](C)(C2)[C@]1(C)O	252338762	AJVKAPQCJKEUSG-JMJZKYOTSA-N	168.280	2.584	0	50	AFAA	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2CC1=O	253590363	VWFXPROOUAWFEE-ZKKRXERASA-N	178.275	2.648	0	50	AFAA	
Cc1ccc(C(=O)C(C)C)s1	2753817	PFTMEBUEMCUIKK-UHFFFAOYSA-N	168.261	2.895	0	50	AFAA	in-vitro
Clc1cnc2c(Cl)ccnc2c1	32234235	BMNVIIMWNOTDPE-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
CCc1ccc(CCCC(=O)O)cc1	1646258	IDXWSFCOUZYCMF-UHFFFAOYSA-N	192.258	2.656	0	50	AFAA	in-vitro
CCN(CC)CCCc1ccccc1	1673611	FPPYFDBIUGVMNA-UHFFFAOYSA-N	191.318	2.961	0	50	AFAA	
C/C=C/C(=O)Nc1ccc(C)cc1	3199742	XNWDBJZLMLTKTC-ONEGZZNKSA-N	175.231	2.510	0	50	AFAA	
CNCc1ccc(C(C)C)cc1	3293369	CILOGGDIZJTYHI-UHFFFAOYSA-N	163.264	2.529	0	50	AFAA	
Clc1ccc(-c2cnc[nH]2)cc1	5974211	DVKIFCXVRCGAEE-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	in-vivo
Cc1cccc(CNC2CC2)c1C	36923308	CRIMYHBFDHWKQY-UHFFFAOYSA-N	175.275	2.555	0	50	AFAA	in-vitro
Cc1ccc(Cc2cncc(O)c2)cc1	186791	KYCPJLNOZCLSHX-UHFFFAOYSA-N	199.253	2.686	0	50	AFAA	biogenic
Cc1cc(C(C)C)ccc1CCO	2508191	ZLFCBNDDAIHPPZ-UHFFFAOYSA-N	178.275	2.653	0	50	AFAA	
CC[C@@H](C)[C@@H](N)c1ccccc1	19415345	PCELVXFUVRHMRO-MWLCHTKSSA-N	163.264	2.733	0	50	AFAA	
Fc1nccc(C(F)(F)F)c1Cl	66327852	BFSHUXKVQSULSU-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
Cc1ccc(C(=O)O)c(C)c1Cl	117259944	WGPMPFXXNUJNOL-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	
N#Cc1ccc(F)c(C2CC2)c1	203707456	SHGKXBOWWZTSTG-UHFFFAOYSA-N	161.179	2.575	0	50	AFAA	
C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	38812407	PKLWMIBESIUEIV-SECBINFHSA-N	199.294	2.653	0	50	AFAA	in-vitro
C[C@H](O)C1CCC(C)(C)CC1	83255172	NGXBBGBKSFZOCF-QMMMGPOBSA-N	156.269	2.584	0	50	AFAA	in-vitro
CC(C)[C@@H]1CC[C@@H](C)CC1=O	967796	NFLGAXVYCFJBMK-BDAKNGLRSA-N	154.253	2.648	0	50	AFAA	endogenous,in-man
Cc1cccc2c(CN(C)C)c[nH]c12	2019493	VOCVAFRQMGNEDM-UHFFFAOYSA-N	188.274	2.538	0	50	AFAA	in-vitro
CC1([C@](C)(O)c2ccccc2)CC1	2160093	JKVXNQHAQDPGRQ-GFCCVEGCSA-N	176.259	2.694	0	50	AFAA	
Cc1ccc2sc(CO)cc2c1	2563904	NPSSZIBANMLQHP-UHFFFAOYSA-N	178.256	2.702	0	50	AFAA	in-vitro
CCCC[C@@H](CC)c1nnc(N)s1	2571604	AMLAKWGYWRCQAT-SSDOTTSWSA-N	199.323	2.804	0	50	AFAA	in-vitro
C[C@@H](NCC1CC1)c1ccccc1	4616842	DBZLFDOJZXGGBF-SNVBAGLBSA-N	175.275	2.747	0	50	AFAA	in-vitro
CC(=O)CCc1ccc(C)cc1	9280616	BUIRDOGDCJQFDA-UHFFFAOYSA-N	162.232	2.517	0	50	AFAA	endogenous,in-man
Cc1nc2cc(Cl)ccc2n1C	12499478	FLDCSPABIQBYKP-UHFFFAOYSA-N	180.638	2.535	0	50	AFAA	
Cc1ccc(S)c(C)c1	19230165	AMNLXDDJGGTIPL-UHFFFAOYSA-N	138.235	2.592	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)c1cccs1	34070907	KJHXSOOIOVLNPZ-UHFFFAOYSA-N	184.260	2.703	0	50	AFAA	in-vitro
CCOC(=O)C1(C)CCCCC1	34302172	HXFNWTAAWUHDSZ-UHFFFAOYSA-N	170.252	2.520	0	50	AFAA	in-vitro
Clc1cc(C2CC2)ccn1	44118471	OPTFJIRCPIPPQZ-UHFFFAOYSA-N	153.612	2.612	0	50	AFAA	in-vitro
C1CC[C@@H]2CCC[C@@H]2C1	64624841	BNRNAKTVFSZAFA-DTORHVGOSA-N	124.227	2.977	0	50	AFAA	in-vitro
CC[C@@H](C)Oc1ccc(C(=O)O)cc1	489618	LCMFDJQAHNDLEI-MRVPVSSYSA-N	194.230	2.562	0	50	AFAA	biogenic,in-vitro
CCC(CC)c1ccccn1	1685152	FTYAXYWEDPWJCJ-UHFFFAOYSA-N	149.237	2.985	0	50	AFAA	
CC(C)[C@@H](C)[C@](C)(O)C(C)C	2170878	LTDLYPRKTPWSIT-NXEZZACHSA-N	158.285	2.686	0	50	AFAA	
CCn1c(C)cc2ccccc21	2382623	XMOWAIVXKJWQBJ-UHFFFAOYSA-N	159.232	2.970	0	50	AFAA	in-vitro
Clc1cc2nccnc2cc1Cl	2565583	YAVWRUWYXLAQRT-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
c1ccc2c(c1)[nH]c1cccnc12	28088224	NSBVOLBUJPCPFH-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	
Clc1ccc(OCC2CC2)nc1	85316390	GBAZBRQNYWARHL-UHFFFAOYSA-N	183.638	2.524	0	50	AFAA	
O=C1CCc2c(F)ccc(Cl)c21	86032154	GUEOMVXXEGFXGV-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
FC(F)c1ccc2c(c1)NCCC2	213049935	PGOLXTGHMFUFNX-UHFFFAOYSA-N	183.201	2.982	0	50	AFAA	in-vitro
FCCN1CCC2(CCCCC2)C1	306695046	VOPNDZUTDLVYPI-UHFFFAOYSA-N	185.286	2.612	0	50	AFAA	
CC(C)(CN)c1cccc(C2CC2)c1	953074817	OFWBYIOOCGSLQO-UHFFFAOYSA-N	189.302	2.800	0	50	AFAA	
CC(=O)O[C@H](C)[C@H](C)c1ccccc1	409750	RRPZBUZEYVUSEG-VHSXEESVSA-N	192.258	2.742	0	50	AFAA	
CCCCOCOCCCC	1555381	QLCJOAMJPCOIDI-UHFFFAOYSA-N	160.257	2.577	0	50	AFAA	
C[C@@H]1CCCC[C@@H]1NCc1ccco1	293045	NBHGOQKKOCVQLI-PWSUYJOCSA-N	193.290	2.948	0	50	AFAA	
CC[C@@H](C)CCCC(C)(C)O	2324820	WRFXXJKURVTLSY-SECBINFHSA-N	158.285	2.974	0	50	AFAA	biogenic
CC(C)Sc1ccccc1N	12382830	BZPPEJDGWPFYAL-UHFFFAOYSA-N	167.277	2.769	0	50	AFAA	in-vitro
c1csc(CC[C@H]2CCCCN2)c1	19088972	CSBHETWWOASIHR-SNVBAGLBSA-N	195.331	2.823	0	50	AFAA	in-vitro
CC(C)n1cncc1-c1ccncc1	725245048	DYULARHZELMPEK-UHFFFAOYSA-N	187.246	2.526	0	50	AFAA	
Cc1nc(Cl)c2ccsc2n1	332985	VYUDXHRVZLZWMP-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
CCN(CC)c1ccc(C=O)c(C)c1	1683372	KCZRCYBAYWJVGD-UHFFFAOYSA-N	191.274	2.654	0	50	AFAA	
Clc1ccc(-c2ncc[nH]2)cc1	11535795	HJCFDCKEUGZLPS-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	
c1ccc(-c2nccs2)cc1	14983497	WYKHSBAVLOPISI-UHFFFAOYSA-N	161.229	2.810	0	50	AFAA	
CCc1cc(F)ccc1OC(=O)OC	166723910	HIOMYONKUISGKQ-UHFFFAOYSA-N	198.193	2.533	0	50	AFAA	
Cc1cc2nc3n(c2cc1C)CCC3	70108	OEQHHLTWJGGPFT-UHFFFAOYSA-N	186.258	2.599	0	50	AFAA	
Clc1cnc(-c2ccccc2)cn1	1020119	IKWXPYFPNVAWJY-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
Fc1nc(Cl)c(C(F)F)s1	2540173	WZFWCOBEUARLKV-UHFFFAOYSA-N	187.573	2.873	0	50	AFAA	in-vitro
CCCOc1cccc(C)c1	15781269	RMVOEKSHKZRBIM-UHFFFAOYSA-N	150.221	2.784	0	50	AFAA	
c1csc(-c2nccs2)c1	32209862	OYTKXVQRRLZCDC-UHFFFAOYSA-N	167.258	2.872	0	50	AFAA	
Cc1ccc(CNC2CC2)cc1C	36923310	JNPDTCFLSUFURZ-UHFFFAOYSA-N	175.275	2.555	0	50	AFAA	in-vitro
c1ccc([C@@H]2CN[C@@H]3CCC[C@@H]32)cc1	113689815	ANUWJZVDTUHQRB-FRRDWIJNSA-N	187.286	2.542	0	50	AFAA	in-vitro
CCC(C)(C)[C@@H]1CCC(=O)C[C@@H]1OC	725362206	QOQPHXJIUASNSJ-MNOVXSKESA-N	198.306	2.807	0	50	AFAA	
COc1cc(C)c(N)cc1C(C)C	90686	VJVZQTWHVGFVQE-UHFFFAOYSA-N	179.263	2.709	0	50	AFAA	in-vitro
C=Cc1c(F)cccc1F	389819	SFHOANYKPCNYMB-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	in-vitro
CC[C@H](C)[C@H](C(=O)O)c1ccccc1	407102	NQVALZRLGIRTKX-ONGXEEELSA-N	192.258	2.901	0	50	AFAA	in-vitro
O[C@H]1CCCC[C@H]1c1cccs1	4779408	QDCBNZGPGVRJIS-BDAKNGLRSA-N	182.288	2.767	0	50	AFAA	
FC(F)C(F)(F)C(F)(F)Cl	75758215	AYAIRPGAABBRLY-UHFFFAOYSA-N	186.482	2.718	0	50	AFAA	
CS[C@@H]1CC(=O)CC[C@@H]1C(C)C	725360237	GUBYACZCGNREST-NXEZZACHSA-N	186.320	2.743	0	50	AFAA	
CC(C)(C)[C@@H](O)C1CCCCC1	2169740	SHNBWIOMPFKTMH-JTQLQIEISA-N	170.296	2.974	0	50	AFAA	in-vitro
Cc1cccc2cccc(CO)c12	34611654	DVSIOMKKABJNIM-UHFFFAOYSA-N	172.227	2.641	0	50	AFAA	
CC(C)[C@H]1CC[C@@H](C(=O)O)CC1	100805237	YRQKWRUZZCBSIG-KYZUINATSA-N	170.252	2.533	0	50	AFAA	in-vitro
CCC[C@@H]1CC[C@H](C)C[C@H]1O	195813841	VWXNPISBYOISDJ-IVZWLZJFSA-N	156.269	2.584	0	50	AFAA	
Cn1cc(-c2ccccc2)cc1C=O	259265084	RPBUIXZTHXTBIY-UHFFFAOYSA-N	185.226	2.505	0	50	AFAA	
CC(C)Cn1cnc2ccccc21	500909	VZDLNMJLPUIVIN-UHFFFAOYSA-N	174.247	2.692	0	50	AFAA	in-vitro
c1csc([C@H]2CCCCCN2)c1	3734843	KRQAQWCVTRHERQ-SECBINFHSA-N	181.304	2.953	0	50	AFAA	in-vitro
CCc1cc2ccc(N)cc2o1	39136424	ZXJZJNXDFVCIRN-UHFFFAOYSA-N	161.204	2.577	0	50	AFAA	
CC1=CC=Cc2ccccc2NC1=O	45028012	ZOXJTLGLSMVCQE-UHFFFAOYSA-N	185.226	2.598	0	50	AFAA	
CCCCC(CC)(COC)COC	88462674	NDAOWAVNIYQCLK-UHFFFAOYSA-N	188.311	2.866	0	50	AFAA	
Fc1ccc(S)c(Cl)c1	167095	KUAPPJSILOMQPC-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	in-vitro
CCC(CC)CC[C@H](O)CC	1598518	JWZFCOOWAQHCBP-SNVBAGLBSA-N	158.285	2.974	0	50	AFAA	in-vitro
S=C1SCCN1c1ccccc1	1712038	WUSPQEKXSXCOJF-UHFFFAOYSA-N	195.312	2.525	0	50	AFAA	
CCCCC[C@@H]1CCCC1=O	2037560	VNWOJVJCRAHBJJ-SECBINFHSA-N	154.253	2.936	0	50	AFAA	
COc1ccc(C(C)C)cc1	2560566	JULZQKLZSNOEEJ-UHFFFAOYSA-N	150.221	2.819	0	50	AFAA	in-vitro
O=C(O)CCCCc1ccc(F)cc1	2569984	BXEFPLJKYWEEAN-UHFFFAOYSA-N	196.221	2.623	0	50	AFAA	in-vitro
CCCCC[C@H]1CCCC(=O)O1	4283873	GHBSPIPJMLAMEP-VIFPVBQESA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
[C-]#[N+]c1ccc2c(c1)CCC2	145390026	OFNRCKGXVSGOLS-UHFFFAOYSA-N	143.189	2.726	0	50	AFAA	
CC(C)(C)C(=O)CCc1cccnc1	405002	FYUWCKNIGYMKSX-UHFFFAOYSA-N	191.274	2.629	0	50	AFAA	
CC(C)C1CCC(C(=O)O)CC1	6130108	YRQKWRUZZCBSIG-UHFFFAOYSA-N	170.252	2.533	0	50	AFAA	
CCSCCNC1CCCCC1	19094110	VDULVDBRQGVTGB-UHFFFAOYSA-N	187.352	2.662	0	50	AFAA	
CN[C@@H](c1ccccc1)C(F)(F)F	35464900	PARXLQDTVSGAAM-QMMMGPOBSA-N	189.180	2.509	0	50	AFAA	in-vitro
Cc1ccc(S)cc1Cl	36533060	PXLHNIKIVRSZOO-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
Fc1ccc(C(F)F)cc1	63926328	MGTAAMDWKNWRSS-UHFFFAOYSA-N	146.111	2.763	0	50	AFAA	in-vitro
O=Cc1nsc2cc(Cl)ccc12	238535393	WTFRSRMODXNBSM-UHFFFAOYSA-N	197.646	2.762	0	50	AFAA	
O=Cc1cnc(-c2ccccc2)s1	168490	KKALNCQCDXQTCG-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
CC[C@H](C)c1ccccc1N	4520946	XAGPXEVNCJHXCL-QMMMGPOBSA-N	149.237	2.782	0	50	AFAA	
Fc1cc2cc[nH]c2c(F)c1F	147675737	QSMSVCBDSJEBFM-UHFFFAOYSA-N	171.121	2.585	0	50	AFAA	
CC[n+]1c(C)sc2ccc(C)cc21	236055	UPUJUTOIGKMZBA-UHFFFAOYSA-N	192.307	2.826	0	50	AFAA	
Cc1cc(OC(F)(F)F)ccc1O	2540373	QMIXWHAIFDQEDH-UHFFFAOYSA-N	192.136	2.599	0	50	AFAA	in-vitro
CC[C@H](c1ccccc1)[C@@H](C)O	3137217	LHAADWIWLYETCI-KOLCDFICSA-N	164.248	2.561	0	50	AFAA	
CC1(C)Cc2ccc(O)cc2C1	221754216	ZHRUDNISMDMKJF-UHFFFAOYSA-N	162.232	2.517	0	50	AFAA	
COc1ccc(-c2ccc[nH]2)cc1	54761	LRMKNDMDNZWNPB-UHFFFAOYSA-N	173.215	2.690	0	50	AFAA	
O=C1CCCCCCCC1	1575720	BAUZLFKYYIVGPM-UHFFFAOYSA-N	140.226	2.690	0	50	AFAA	
CC(C)Nc1cccc(F)c1	2540332	OKLSPPNBXPEEJR-UHFFFAOYSA-N	153.200	2.646	0	50	AFAA	in-vitro
CC(C)c1ccc(C(C)C)nn1	15781464	SEFCUKUVDJLESV-UHFFFAOYSA-N	164.252	2.723	0	50	AFAA	
O=Cc1cccc(-c2ccco2)c1	2522290	BTAANNDAXIYWAN-UHFFFAOYSA-N	172.183	2.759	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(CCCN)cc1	8382912	OHGDOTWHVKSMQH-UHFFFAOYSA-N	191.318	2.875	0	50	AFAA	in-vitro
Cc1cc(N)c(F)c(C(F)(F)F)c1	79387500	OLCQRHSNUYSUGP-UHFFFAOYSA-N	193.143	2.735	0	50	AFAA	
COCCc1ccc(Cl)cc1	113650937	IFNDKCBRVYPUNR-UHFFFAOYSA-N	170.639	2.529	0	50	AFAA	
CC(C)O[C@H]1CC(=O)CCC1(C)C	725362487	SVIHYRLGDCYHQZ-JTQLQIEISA-N	184.279	2.559	0	50	AFAA	
CCO[C@]1(C)CCc2ccccc2O1	44124872	KUIRKYCPFRKRMN-LBPRGKRZSA-N	192.258	2.764	0	50	AFAA	
Fc1ncc(Cl)c(C(F)F)c1F	238566121	PMOJHNDBYGCSLS-UHFFFAOYSA-N	199.534	2.951	0	50	AFAA	
c1cc(-c2c[nH]c3ccncc23)ccn1	1875340330	WAXLFSDOLPOXPK-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
Oc1cc(Cl)ccc1Cl	388512	RANCECPPZPIPNO-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	biogenic,in-man
CCCCCC(=O)OCCC	1684719	HTUIWRWYYVBCFT-UHFFFAOYSA-N	158.241	2.520	0	50	AFAA	endogenous,in-man
CC[C@@H](C)O[C@H](C)CC	2029770	HHBZZTKMMLDNDN-HTQZYQBOSA-N	130.231	2.600	0	50	AFAA	
CC(C)OP(C)(=O)OC(C)C	2039561	WOAFDHWYKSOANX-UHFFFAOYSA-N	180.184	2.659	0	50	AFAA	in-vivo
COc1ccc(C)cc1Cl	2528195	VUZBRBKYGIQXMP-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
CC[C@H](N)c1ccc2c(c1)CCCC2	4938436	QTSMNFDLNTZOCT-ZDUSSCGKSA-N	189.302	2.975	0	50	AFAA	
CC(C)NC1CCCCCC1	12382630	BAMIITPCPOUFPY-UHFFFAOYSA-N	155.285	2.707	0	50	AFAA	
CC(C)COc1cc(O)cc(F)c1	261493951	MOQFQHUXHJGZEA-UHFFFAOYSA-N	184.210	2.566	0	50	AFAA	
CNCc1cc(Cl)cc(Cl)c1	2557121	SSTJQZMMDIIKBR-UHFFFAOYSA-N	190.073	2.713	0	50	AFAA	in-vitro
CCCCOc1ccc(OC)cc1	5821594	LBDWIFOIHJVJBH-UHFFFAOYSA-N	180.247	2.874	0	50	AFAA	
CCCc1nc(Cl)cc(Cl)n1	58048929	AYIVVSYNNZZADH-UHFFFAOYSA-N	191.061	2.736	0	50	AFAA	
CCCCn1ccc(C(F)(F)F)n1	85020357	BOHNJAUMOOXBJP-UHFFFAOYSA-N	192.184	2.702	0	50	AFAA	
Cc1c(F)cc(F)cc1S	138732665	NWFZZXFJQBNCKK-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
C[C@H]1CCCN[C@@H]1C1CCCCC1	219602595	QEZQLEMVHFECLZ-JQWIXIFHSA-N	181.323	2.955	0	50	AFAA	
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	388663	KGEKLUUHTZCSIP-HOSYDEDBSA-N	196.290	2.764	0	50	AFAA	endogenous,in-man
COc1ccccc1-c1cscn1	1520207	IOBSUAYXQWXKNF-UHFFFAOYSA-N	191.255	2.819	0	50	AFAA	in-vitro
OCCc1cccc(Cl)c1Cl	2526835	FJJDHDLMGJKZKV-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
CSc1ncnc2sc(C)cc12	6728829	HOASDGCNODVMOU-UHFFFAOYSA-N	196.300	2.722	0	50	AFAA	
C[C@@H]1CC(C)(C)N[C@@H]2CCCC[C@@H]12	143039510	UQWGRGFEKLDWFD-OUAUKWLOSA-N	181.323	2.953	0	50	AFAA	
CCc1cc(Cl)ccc1NC(C)=O	146508778	JCWKGBAIRLEIKN-UHFFFAOYSA-N	197.665	2.861	0	50	AFAA	
CC(C)O[C@H]1CC(=O)CC[C@H]1C(C)C	725361653	MVEUDLWMPYGNGN-RYUDHWBXSA-N	198.306	2.805	0	50	AFAA	
Nc1ccccc1-c1ccccc1	967337	TWBPWBPGNQWFSJ-UHFFFAOYSA-N	169.227	2.936	0	50	AFAA	in-vitro
Cc1ccc(C(=O)C2CC2)cc1	1698521	TUZLFHYUOUBZOK-UHFFFAOYSA-N	160.216	2.588	0	50	AFAA	in-vitro
CCNc1cccc(Cl)c1	19772245	LUNFYXBUYWMPBY-UHFFFAOYSA-N	155.628	2.772	0	50	AFAA	in-vitro
CC(F)(F)c1cccc(F)c1	66330544	OEJGRYFDPSJUSU-UHFFFAOYSA-N	160.138	2.937	0	50	AFAA	
COc1cccc2c(OC)cccc12	348798	ANCSPRJFGGDREM-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	in-vitro
c1ccc(-c2ccncc2)cc1	967333	JVZRCNQLWOELDU-UHFFFAOYSA-N	155.200	2.749	0	50	AFAA	endogenous,in-man
Nc1cccnc1/C=C/c1ccccc1	34585803	VXARDGMDMUMINC-CMDGGOBGSA-N	196.253	2.834	0	50	AFAA	in-vitro
CC(C)(C)C(=O)C(C)(C)C	1587631	UIQGEWJEWJMQSL-UHFFFAOYSA-N	142.242	2.648	0	50	AFAA	
C=COC(=O)[C@H](CC)CCCC	1680838	IGBZOHMCHDADGY-SECBINFHSA-N	170.252	2.890	0	50	AFAA	in-vitro
O=Cc1ccc(C(F)(F)F)c(F)c1	2560170	ZVIQXFUBNNGOJY-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
NC1(c2ccc(Cl)cc2)CCC1	11884026	BIUYXIXKGQWDNE-UHFFFAOYSA-N	181.666	2.678	0	50	AFAA	in-vitro
C1=C[C@@H]2C[C@H]1[C@@H]1[C@@H]3CC[C@@H](C3)[C@@H]12	96328104	XBFJAVXCNXDMBH-WAODVVSYSA-N	160.260	2.855	0	50	AFAA	in-vitro
O=Nc1ccc2ccccc2c1O	3095889	SYUYTOYKQOAVDW-UHFFFAOYSA-N	173.171	2.943	0	50	AFAA	
Cc1cc(S)ccc1Cl	4253168	LBKWCYVLTDUGAY-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
Cc1cc(Cl)nc(Cl)c1	21981809	GTHRJKYVJZJPCF-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
COc1cccc(-c2ccccc2)n1	47211956	KIOFCYRHFIMVPM-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
O=Cc1ccc(C=C(F)F)cc1	168263462	WMTWEMZPHHVEBU-UHFFFAOYSA-N	168.142	2.737	0	50	AFAA	
O=Cc1ccc(F)c(OC2CCC2)c1	169726153	XXHQKGFVNJQMDW-UHFFFAOYSA-N	194.205	2.570	0	50	AFAA	
C[C@@H]1CC[C@@H](C2CCCCC2)NC1	219602914	QTOOFWPEBRDMBP-PWSUYJOCSA-N	181.323	2.955	0	50	AFAA	
NCc1c(Cl)cc(F)cc1Cl	263625374	ZHQGMSCWNMUUHS-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	
CC[C@H](C)[C@H]1CCCCC1=O	1577443	RQXTZKGDMNIWJF-DTWKUNHWSA-N	154.253	2.792	0	50	AFAA	endogenous,in-man
Cc1cc(C(C)(C)C)ccc1O	1586771	SNKLPZOJLXDZCW-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	biogenic,in-vitro
CCCc1cccs1	1631214	BTXIJTYYMLCUHI-UHFFFAOYSA-N	126.224	2.701	0	50	AFAA	endogenous,in-man
C[C@@H]1CCC[C@@H](C)C1	1699543	SGVUHPSBDNVHKL-HTQZYQBOSA-N	112.216	2.833	0	50	AFAA	in-vitro
Oc1cc(F)c(C(F)(F)F)c(F)c1	34248684	NAOKJLSRDFRVLJ-UHFFFAOYSA-N	198.090	2.689	0	50	AFAA	
C[C@H]1CC=CC[C@@H]1C	71785237	FEYLYTBPPCYZLO-YUMQZZPRSA-N	110.200	2.609	0	50	AFAA	
C[C@H]1CC(c2ccccc2)C[C@H](C)N1	114547960	KTXBCBJATYRXIA-QWRGUYRKSA-N	189.302	2.931	0	50	AFAA	
Cc1c(CO)ccc(Cl)c1Cl	168034599	TYRDINDLBPWVIE-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
CCOC(=O)Oc1cc(C)cc(C)c1	397476	WEUBQPZGDAHPLO-UHFFFAOYSA-N	194.230	2.839	0	50	AFAA	
CCC(=O)[C@H](C)c1ccccc1	2170748	UYXZZTGJCIWPJY-SECBINFHSA-N	162.232	2.769	0	50	AFAA	in-vitro
CC(C)Cc1ccc([C@@H](C)O)cc1	5760154	VLVILBSSXMZZCB-SNVBAGLBSA-N	178.275	2.938	0	50	AFAA	in-vitro
N[C@@H]1CCCc2c(Cl)cccc21	8699648	MPNOKRDWQNPAID-SNVBAGLBSA-N	181.666	2.676	0	50	AFAA	
CC(=O)c1ccc(-c2cccnc2)cc1	21987123	YDAFIGBEEBFUKV-UHFFFAOYSA-N	197.237	2.951	0	50	AFAA	
CC1=CC(C)(C)Oc2cc(O)ccc21	38292970	OLKWMFUGWXLVNM-UHFFFAOYSA-N	190.242	2.967	0	50	AFAA	
CC1=CCC[C@@H](C)[C@H]1/C=C/C(=O)O	44545198	QSPBLCMJQCAHHO-YJOJJWFDSA-N	180.247	2.620	0	50	AFAA	
CC(C)(C)[C@@H](O)c1ccccc1	2169744	YBVRFTBNIZWMSK-JTQLQIEISA-N	164.248	2.766	0	50	AFAA	in-vitro
CCC1(O)C2CC3CC(C2)CC1C3	2385173	YUBKBLFRGDNIDR-UHFFFAOYSA-N	180.291	2.584	0	50	AFAA	
COc1ccc(NCC(C)C)cc1F	37290466	MTWHUCJFLDWJKX-UHFFFAOYSA-N	197.253	2.902	0	50	AFAA	
Cc1cc2c(cc1Cl)CCC(=O)O2	71404768	XKIACGCFWLKPIQ-UHFFFAOYSA-N	196.633	2.500	0	50	AFAA	
OCc1cc(F)cc(Cl)c1Cl	263624899	UZXPPVJIJZUVPC-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	
NCCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3	2332241369	SNJMEUDNDRSJAS-VBLDAPLVSA-N	179.307	2.552	0	50	AFAA	
Cc1c(F)c(F)c(F)c(F)c1F	1845705	SXPRVMIZFRCAGC-UHFFFAOYSA-N	182.091	2.691	0	50	AFAA	
CC(C)[C@@](C)(CO)c1ccccc1	2143513	UZXCOGFSMVBBNZ-GFCCVEGCSA-N	178.275	2.593	0	50	AFAA	
Cc1nc(Cl)c2ccc(F)cc2n1	64034167	GYITXAMUKYQIFQ-UHFFFAOYSA-N	196.612	2.731	0	50	AFAA	in-vitro
Cc1ccc(Cl)cc1	1596323	NPDACUSDTOMAMK-UHFFFAOYSA-N	126.586	2.648	0	50	AFAA	in-vitro
CCc1ccccc1CC	2013553	KVNYFPKFSJIPBJ-UHFFFAOYSA-N	134.222	2.811	0	50	AFAA	in-vitro
CN[C@@H](C)c1ccc(Cl)cc1	2573240	ZTHCGUAPWQKOPA-ZETCQYMHSA-N	169.655	2.620	0	50	AFAA	in-vitro
C[C@H](N)CC(C)(C)c1ccccc1	11631328	ZEKIMUJKTNMBLZ-JTQLQIEISA-N	177.291	2.702	0	50	AFAA	in-vitro
COc1ccccc1[C@H](O)CC(C)C	32008955	WYYHBYUPCJFKBQ-LLVKDONJSA-N	194.274	2.775	0	50	AFAA	in-vitro
Cc1c(Cl)ccc2c(N)ccnc12	32099429	FNGXNKXNUACWTL-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
COc1ccc2ccnc(Cl)c2c1	38540268	SSBMOLGNIQJGPF-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
CCc1cccc(CC)c1F	2147188	BJINCTYPVIJQPO-UHFFFAOYSA-N	152.212	2.951	0	50	AFAA	
O=NN(O)c1cccc2ccccc12	4404447	IAFPDMZRLPCYAB-UHFFFAOYSA-N	188.186	2.717	0	50	AFAA	
CC[C@](C)(C(=O)O)c1cccs1	12336834	YEZDCLXQBCFFHQ-VIFPVBQESA-N	184.260	2.500	0	50	AFAA	
C=CC(=O)NCC1(C)CCC(C)CC1	1120461366	ZLHLHKWSHGNQFZ-UHFFFAOYSA-N	195.306	2.505	0	50	AFAA	
CNC(C)(C)Cc1ccc(Cl)cc1	1606370	TVBSJSBOBBAPRX-UHFFFAOYSA-N	197.709	2.881	0	50	AFAA	
CCCCP(=O)(O)CCCC	1632456	KSHDLNQYVGBYHZ-UHFFFAOYSA-N	178.212	2.857	0	50	AFAA	
CCOP(=O)(CSC)OCC	2146730	RAABCCZMKIIGJW-UHFFFAOYSA-N	198.224	2.573	0	50	AFAA	in-vitro
CCCCc1ccc(C=O)s1	2518438	YVJZBWYUBZHTKJ-UHFFFAOYSA-N	168.261	2.903	0	50	AFAA	in-vitro
Cc1coc2ccccc12	2557693	ZRXHLJNBNWVNIM-UHFFFAOYSA-N	132.162	2.741	0	50	AFAA	in-vitro
Cc1ccccc1-c1c(C)ccc[n+]1C	5422902	IPXOHUILWVJGRV-UHFFFAOYSA-N	198.289	2.795	0	50	AFAA	
CCCOc1ccc(C=O)cc1Cl	7262631	GCUFCLHWCSRRFY-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	in-vitro
Cc1ccc(F)cc1NC(=O)C(C)C	15019502	HXGDSTYVRVLKES-UHFFFAOYSA-N	195.237	2.729	0	50	AFAA	
CC(C)CNCc1cccc(F)c1	19882929	HCNBCVDBTLLOSB-UHFFFAOYSA-N	181.254	2.571	0	50	AFAA	
CSc1cccc(/C=C/C(=O)O)c1	43763571	KIKJAUXNVMRGCN-AATRIKPKSA-N	194.255	2.506	0	50	AFAA	
C[C@@H]1CC[C@@]2(C)C=C[C@H]12	71785514	UBSPRHXDBYWHEW-HLTSFMKQSA-N	122.211	2.609	0	50	AFAA	
CC(C)Oc1cc(O)ccc1Cl	95710675	IVQOVFKLNNLHQC-UHFFFAOYSA-N	186.638	2.833	0	50	AFAA	
C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@H]4[C@@H]23	101082365	MJIHERHSZFWSLY-IGCXTIMSSA-N	158.244	2.919	0	50	AFAA	
Cc1noc(-c2cccc(Cl)c2)n1	143708046	GEGNIDTZDATOKH-UHFFFAOYSA-N	194.621	2.698	0	50	AFAA	
CC(C)c1cc(N)cc(F)c1	201196476	IAWORJVBWRXUHK-UHFFFAOYSA-N	153.200	2.531	0	50	AFAA	
CCc1nc2ccccc2nc1CC	139976	HPPAQDIWWPYTAM-UHFFFAOYSA-N	186.258	2.755	0	50	AFAA	
Cc1ccc2cccc(N)c2c1	1687777	MYBYSMPTIQBFLA-UHFFFAOYSA-N	157.216	2.730	0	50	AFAA	
CC(C)CCc1ccc(O)cc1	1692497	YSNKZJBCZRIRQO-UHFFFAOYSA-N	164.248	2.981	0	50	AFAA	in-vitro
S=c1nccc(-c2ccccc2)[nH]1	18203873	SXIMWFPBGWZKAV-UHFFFAOYSA-N	188.255	2.806	0	50	AFAA	in-vitro
C=Cc1ccc(C(=O)O)c(Cl)c1	115371725	UOSAMDSDDJQPHU-UHFFFAOYSA-N	182.606	2.681	0	50	AFAA	
CCC(=O)c1ccc(O)c(Cl)c1	158047	SRTOCDALRUBACC-UHFFFAOYSA-N	184.622	2.638	0	50	AFAA	
CC(=O)Nc1cc(Cl)ccc1C	331181	AQHVWJACZZWZPW-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	
CCCCC(=O)c1ccco1	1641350	HTOZHTBIOGGHDJ-UHFFFAOYSA-N	152.193	2.653	0	50	AFAA	endogenous,in-man
CCCCC[C@@H](O)[C@H](C)CC	2164177	SWZLKUVKOMLFMU-NXEZZACHSA-N	158.285	2.974	0	50	AFAA	in-vitro
CCCNCc1cccc(OCC)c1	7262399	FNWOKBGVCFEGBJ-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	in-vitro
CO/C=C/[C@@]12CC[C@@H](CC1=O)C2(C)C	43762736	DKRGHWWBDXOBPC-NQSFLYKLSA-N	194.274	2.542	0	50	AFAA	
CCOc1cccc(Cl)c1	403340	HNMYSCABMYNGTP-UHFFFAOYSA-N	156.612	2.739	0	50	AFAA	
C[C@H](O)c1ccc(C(F)(F)F)cc1	2598073	YMXIDIAEXNLCFT-LURJTMIESA-N	190.164	2.759	0	50	AFAA	in-vitro
c1ccc(CCC2CCNCC2)cc1	4312794	WFTPSTRUUZKFRH-UHFFFAOYSA-N	189.302	2.619	0	50	AFAA	in-vitro
CC[C@@H](C)NCc1ccc(F)cc1	5907278	ZDIMCFHGMAHYSX-SECBINFHSA-N	181.254	2.714	0	50	AFAA	
CC1CCN(c2cccc(N)c2)CC1	36720255	QAAMISMLVQKYSE-UHFFFAOYSA-N	190.290	2.505	0	50	AFAA	in-vitro
Cc1c(F)ccc(Cl)c1F	66318919	ZQRFUKLYOPSDEN-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
CCOC(=O)[C@H]1[C@H]2CCC=CCC[C@H]21	101445778	BAOUWGVQCUYLAA-JGPRNRPPSA-N	194.274	2.542	0	50	AFAA	
CN[C@@]1(C)C(C)(C)[C@H]2CC[C@@]1(C)C2	104119539	YLNWYGYPNTYJOU-DLOVCJGASA-N	181.323	2.811	0	50	AFAA	
Cc1cc(F)ccc1-c1cc[nH]n1	725272296	AZUKUJOHRSIHTC-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	
c1ccc2c(c1)CCCC2	8437660	CXWXQJXEFPUFDZ-UHFFFAOYSA-N	132.206	2.565	0	50	AFAA	in-vitro
C[C@@H]1CC[C@H](C(C)(C)C)[C@@H](O)C1	17149290	OLSGPMSPGKZAEI-UTLUCORTSA-N	170.296	2.830	0	50	AFAA	
CC(C)Oc1ccc(O)cc1Cl	36198579	QRXMLRXDHINNHL-UHFFFAOYSA-N	186.638	2.833	0	50	AFAA	
N[C@H](CC1CCCCC1)C(F)(F)F	74244663	FHGMVQOFCLGBTA-MRVPVSSYSA-N	195.228	2.846	0	50	AFAA	in-vitro
Brc1cncc2ccoc12	82384708	JMMYOTFMNBWDNZ-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
C1=CCC=CCC=CC1	254628382	CDCDYENGTKUCSR-UHFFFAOYSA-N	120.195	2.839	0	50	AFAA	
CCOc1cccc2cccnc12	400084	UGRGZOJMYMJWLZ-UHFFFAOYSA-N	173.215	2.634	0	50	AFAA	
Cc1nc2c(Cl)cccc2[nH]1	1398722	LRJKAKFRLUGCMH-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
C[C@@]12CCCC[C@@H]1CC(=O)CC2	1730032	QAFCUHJMKAQBFU-KOLCDFICSA-N	166.264	2.936	0	50	AFAA	
C[C@@H](CCO)CCc1ccccc1	2149467	OXYRENDGHPGWKV-LLVKDONJSA-N	178.275	2.638	0	50	AFAA	biogenic
CCCCN(C)Cc1cccc(O)c1	2489722	ZQRLAGCJHIHELT-UHFFFAOYSA-N	193.290	2.624	0	50	AFAA	
Oc1cnc(Cl)c2ccccc12	6345141	JEVLGPVFFYUBRI-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCc1oc2ccc(N)cc2c1C	19093127	RJLMPRDYQYURGU-UHFFFAOYSA-N	175.231	2.886	0	50	AFAA	in-vitro
CCSc1ccc(F)cc1	33835177	ZWXGNGNLEAAUST-UHFFFAOYSA-N	156.225	2.938	0	50	AFAA	
Cc1cc(N)cc(-c2cccnc2)c1	231412268	KOOYFPBSQRKDEU-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	
CCC[C@H]1CC[C@H](C(=O)OC)CC1	242498637	HKSRVMZNIUYTFW-MGCOHNPYSA-N	184.279	2.766	0	50	AFAA	
CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C	119389	VIMXTGUGWLAOFZ-UWVGGRQHSA-N	196.290	2.788	0	50	AFAA	biogenic,in-vitro
CC(=O)Nc1cccc(Cl)c1C	403128	NALGTKRTIJHBBK-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	
CCCN1CCCC[C@@H]1CC	15782004	CWCDAGCVLACRMX-JTQLQIEISA-N	155.285	2.661	0	50	AFAA	
O[C@@H]1C=C[C@]23C=CC=C[C@]12CCCC3	43762215	MBHPMBWAFUVWFM-UPJWGTAASA-N	188.270	2.590	0	50	AFAA	
COC1=CCC(C(C)C)=CC1	45071340	PPTRLIZGYIOVAG-UHFFFAOYSA-N	152.237	2.893	0	50	AFAA	
CC[C@@H]1CCC(=O)[C@H](C(=O)C(C)C)C1	112750714	GJVBIVPYTHUMRU-NXEZZACHSA-N	196.290	2.607	0	50	AFAA	
Cc1c(Cl)cc(N)cc1Cl	393467	GTEUMCIATAHZFK-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	in-vitro
CC(C)(C)C1(C)CC(C(=O)O)C1	1535473694	BTSRZYYQNWQSDE-UHFFFAOYSA-N	170.252	2.533	0	50	AFAA	
Nc1cc2c(cc1O)Cc1ccccc1-2	393979	POYDFXDAEFSZHK-UHFFFAOYSA-N	197.237	2.546	0	50	AFAA	
C/C=C/Cc1ccccc1O	1868609	VOYINLLVQMIKBT-NSCUHMNNSA-N	148.205	2.511	0	50	AFAA	
Cc1ccc([C@H](O)C(F)(F)F)cc1	2900630	LNYGOJDJKXEXDR-QMMMGPOBSA-N	190.164	2.591	0	50	AFAA	in-vitro
CSc1ncc(Cl)c(Cl)n1	34261167	JATIYCWFOYRIEM-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	in-vitro
Oc1ccc(Cl)c(Cl)c1	388513	WDNBURPWRNALGP-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	in-vitro
Clc1ccccc1-c1cnco1	2575163	DMZJGPXZLVUMIN-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
O=C1CCC[C@H]1Cc1ccccc1	3124981	TVKMRMXVNWHKTF-NSHDSACASA-N	174.243	2.598	0	50	AFAA	in-vitro
CC[C@H](C)NCc1sccc1C	5907911	NUDFKGPGTCEWRP-VIFPVBQESA-N	183.320	2.945	0	50	AFAA	in-vitro
C[C@@H]1CCn2c(nc3ccccc32)C1	20028303	XBZNNRROWMTSHW-SECBINFHSA-N	186.258	2.619	0	50	AFAA	
Clc1cnc(Br)s1	40448301	FYKOEXGDJNPHQV-UHFFFAOYSA-N	198.472	2.559	0	50	AFAA	in-vitro
CC1(C)CCCC(C)(C)C1CO	238200177	SYBAMBUWFXNSNI-UHFFFAOYSA-N	170.296	2.831	0	50	AFAA	
CCC(C)(C)[C@@H]1CCC(=O)C[C@H]1OC	725362205	QOQPHXJIUASNSJ-GHMZBOCLSA-N	198.306	2.807	0	50	AFAA	
FC(F)(F)c1cccc2c1CCN2	8699786	FOCIDGZBJANSEG-UHFFFAOYSA-N	187.164	2.673	0	50	AFAA	in-vitro
FC1(F)CCCNC12CCCCC2	258894517	NPGAKDBHAKASBE-UHFFFAOYSA-N	189.249	2.708	0	50	AFAA	
CCc1oc(C)c(C(C)C)c1C(=O)O	958528500	PBBZTRAONCKDLY-UHFFFAOYSA-N	196.246	2.972	0	50	AFAA	
C[C@H](C(=O)O)C1C[C@H](C)C[C@@H](C)C1	222293961	DPQASIODGLHIFG-HLTSFMKQSA-N	184.279	2.779	0	50	AFAA	
C/C=C(\C)[C@H]1CCC(C)(C)O1	2562436	LPEYLSKLVYWOEQ-WHXYTISESA-N	154.253	2.910	0	50	AFAA	
Cc1[nH]c2c(C)cccc2c1C=O	4503340	FMPNQDYTTYPNOK-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	in-vitro
Cc1ccc2nc(C)ccc2c1	11535689	JJPSZKIOGBRMHK-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	biogenic,in-vitro
Fc1c(S)cccc1Cl	36533019	WCHYILNTRVGWBN-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
COc1cc(C(C)(C)C)ccc1C=O	39117244	MMBSDOVPCGONFD-UHFFFAOYSA-N	192.258	2.805	0	50	AFAA	in-vitro
COC1=C(C)[C@H]2C=C/C=C/[C@H]1C=C2	101036627	GHZAVHRTGLEASP-JOYAAPSHSA-N	174.243	2.835	0	50	AFAA	
CNCc1ccccc1C(C)(C)C	114393155	XWXBFNLPCMEZLQ-UHFFFAOYSA-N	177.291	2.704	0	50	AFAA	
C[C@@H](N)C12CC3CC(CC(C3)C1)C2	3831430	UBCHPRBFMUDMNC-AAWJQDODSA-N	179.307	2.550	0	50	AFAA	fda
COc1ccc2c(c1)CCCC2	3861327	SUFDFKRJYKNTFH-UHFFFAOYSA-N	162.232	2.574	0	50	AFAA	
CCc1ccc([C@@H]2CCC[C@H]2O)cc1	15440839	BIGRPCKFRKQVLO-QWHCGFSZSA-N	190.286	2.877	0	50	AFAA	
CC1=CCC[C@@H]2C[C@]12C	71785518	YGZPVOZQYHWJLE-RKDXNWHRSA-N	122.211	2.753	0	50	AFAA	
O=[N+]([O-])c1cc2cc[nH]c2cc1Cl	142035535	WZVBKWHXWRBUHL-UHFFFAOYSA-N	196.593	2.730	0	50	AFAA	in-vitro
CCC(=O)Nc1cc(C)ccc1C	362082	LLCRDESLNBFWRK-UHFFFAOYSA-N	177.247	2.652	0	50	AFAA	
COc1ccc(O)c(Cl)c1Cl	410132	WIISWCJUGKFBMI-UHFFFAOYSA-N	193.029	2.708	0	50	AFAA	
COc1ccc(C(C)=O)cc1Cl	2540643	QILWOKAXHOAFOF-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
O=Cc1ccc(O)c(Cl)c1Cl	16124493	GEORDJYJYUGGSO-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
FC(F)(F)c1cccc2cn[nH]c12	16159694	NCLVEPKBXAQQDN-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
Cc1ccc([Si](C)(C)C)cc1	169743353	QGHURGPPCGMAMZ-UHFFFAOYSA-N	164.324	2.540	0	50	AFAA	in-vitro
CC(=O)c1ccc(-n2cccc2)cc1	361438	DXDGPUOOPJCGOL-UHFFFAOYSA-N	185.226	2.680	0	50	AFAA	in-vitro
Cc1cc(C)cc(NC(=O)C(C)C)c1	361750	QPRKPRMEOCIUNC-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
O=Cc1c(Cl)[nH]c2ccccc12	153467	XYSSNBNFOBVMAU-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	
O=C(O)c1cccc2sccc12	730811	REVHWEJAHDLSTJ-UHFFFAOYSA-N	178.212	2.600	0	50	AFAA	in-vitro
CC(C)CCC[C@H](C)CCO	1561960	PRNCMAKCNVRZFX-JTQLQIEISA-N	158.285	2.831	0	50	AFAA	endogenous,in-man
CN1C[C@@]23CC=CC[C@@]2(CCCC3)C1	3631580	UNENWFCCCMUXDX-BETUJISGSA-N	191.318	2.829	0	50	AFAA	
Cc1noc(-c2ccc(Cl)cc2)n1	39411143	CTGIPJXADDXHCT-UHFFFAOYSA-N	194.621	2.698	0	50	AFAA	
Oc1cnc2cc(Cl)ccc2c1	83141994	KFCUFKFKVHHCGF-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
COc1cc(Cl)cc(F)c1F	261494208	RXDLGYBADNIFQI-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
Cn1c(=S)ccc2ccccc21	179465	PBRBGUUOYSTUHP-UHFFFAOYSA-N	175.256	2.908	0	50	AFAA	
CCCCC[C@@H](O)C(C)C	1724736	DIVBBSLQUDHECU-SECBINFHSA-N	144.258	2.584	0	50	AFAA	in-vitro
C(=C\c1cccnc1)\c1ccncc1	4558875	LELJBILQTLAIMQ-ARJAWSKDSA-N	182.226	2.647	0	50	AFAA	
CC(C)Cn1ccc(C(F)(F)F)n1	85020188	NYBYYTWVFAAHNG-UHFFFAOYSA-N	192.184	2.558	0	50	AFAA	in-vitro
C[C@H]1CCN=C2CCCC[C@@H]21	96545073	VYWUEZNUFCWXQV-DTWKUNHWSA-N	151.253	2.657	0	50	AFAA	
CC[C@@H]1Oc2c(C)ccc(C)c2C1=O	113208542	QRMJPDYWQNQZCR-VIFPVBQESA-N	190.242	2.657	0	50	AFAA	
C=CC(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C	1336702678	SFSODBMHCVHKQL-VHSXEESVSA-N	195.306	2.503	0	50	AFAA	
c1csc(-c2nccn2C2CC2)c1	1875240595	CLTZRZKBJYMRSP-UHFFFAOYSA-N	190.271	2.947	0	50	AFAA	
CC(C)=C1C=CC(=C(C)C)S1(=O)=O	297662	LDRLQUJSTFBUPJ-UHFFFAOYSA-N	198.287	2.559	0	50	AFAA	
c1ccc(CNCc2ccco2)cc1	322401	WDTGNYDDCJERKR-UHFFFAOYSA-N	187.242	2.569	0	50	AFAA	in-vitro
CCCC(=O)c1c(C)cc(C)cc1O	389150	MNLLQZBKKMWYBU-UHFFFAOYSA-N	192.258	2.992	0	50	AFAA	
CCOC(=O)Nc1ccccc1C	396633	KXOFYXSXZGSQED-UHFFFAOYSA-N	179.219	2.563	0	50	AFAA	in-vitro
Clc1ccc2scnc2c1	2559776	YTSFYTDPSSFCLU-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
CCC(CC)C[C@H](N)c1ccncc1	128040103	FPIIQJXWUVPAEI-LBPRGKRZSA-N	192.306	2.908	0	50	AFAA	
Cc1cccnc1C1(O)CCCCC1	1534067570	DSPMSNORRVQMHI-UHFFFAOYSA-N	191.274	2.542	0	50	AFAA	
C[C@H](C(=O)O)c1cccc(Cl)c1	2530005	YRUBJDXEYFCYCX-LURJTMIESA-N	184.622	2.528	0	50	AFAA	in-vitro
CC/C=C\CCOC(=O)CCC	14438707	ZCHOPXVYTWUHDS-WAYWQWQTSA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
Cc1sc(N)nc1-c1ccccc1	95082477	HTXQOROHFFYFMC-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
Brc1ccc2ccoc2n1	238023825	QFRARBIMVOZNPQ-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	
O=Cc1cc2sccc2s1	165271	JKVPCDAKZCFJBU-UHFFFAOYSA-N	168.242	2.775	0	50	AFAA	in-vitro
CCCCCC[C@H]1CCCN1	3732233	KAPSVPRGMIZSEN-JTQLQIEISA-N	155.285	2.709	0	50	AFAA	in-vitro
N#[N+]c1ccccc1Cl	3861669	HGOUHLGJFUPVGS-UHFFFAOYSA-N	139.565	2.825	0	50	AFAA	
COCc1ccccc1C(F)(F)F	38537306	CRUXDWLVMHPQCP-UHFFFAOYSA-N	190.164	2.852	0	50	AFAA	in-vitro
Cc1cccc([C@H](O)C(F)(F)F)c1	39257984	MTCMVMYGHLVKTA-QMMMGPOBSA-N	190.164	2.591	0	50	AFAA	
O=C(O)c1ccc(SC2CC2)cc1	90686435	FQFXHZATRHYKCE-UHFFFAOYSA-N	194.255	2.639	0	50	AFAA	in-vitro
COc1ccccc1N[C@H](C)C1CC1	393089	YDWHAOOHSWUVPY-SECBINFHSA-N	191.274	2.906	0	50	AFAA	
Cc1cc(C)c(F)c(C)c1F	1706186	NVFSIQSIVNEENG-UHFFFAOYSA-N	156.175	2.890	0	50	AFAA	in-vitro
O=C1CCC[C@H]1C1CCCC1	2037527	CWZGKTMWPFTJCS-VIFPVBQESA-N	152.237	2.546	0	50	AFAA	in-vitro
CCSC(=O)N1CCCCCC1	4098992	DEDOPGXGGQYYMW-UHFFFAOYSA-N	187.308	2.736	0	50	AFAA	in-vitro
Cc1c[nH]c2nccc(Cl)c12	66354475	PMHDZZGHIUEOIO-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
CC[n+]1c(C)sc2ccccc21	87588	OGRZMXBJGTZUGN-UHFFFAOYSA-N	178.280	2.517	0	50	AFAA	in-vitro
Nc1cc(C(F)(F)F)ccc1Cl	154669	VKTTYIXIDXWHKW-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
O=C(O)c1ccc2sccc2c1	159024	SNBYTKLWZRHESA-UHFFFAOYSA-N	178.212	2.600	0	50	AFAA	in-vitro
CCOC(=O)Nc1ccc(C)cc1C	396271	DCVORZHXEUBUSJ-UHFFFAOYSA-N	193.246	2.872	0	50	AFAA	
COc1cc(C)cc(C)c1C	2512316	AWONIZVBKXHWJP-UHFFFAOYSA-N	150.221	2.620	0	50	AFAA	in-vitro
Cc1ccc2cc(C)[nH]c2c1	2529220	IVEOPBYBMLADDC-UHFFFAOYSA-N	145.205	2.785	0	50	AFAA	
CCCCOc1cccc(C(=O)O)c1	2573333	DNGXQBZMSWQUKS-UHFFFAOYSA-N	194.230	2.564	0	50	AFAA	in-vitro
N[C@@H](c1ccccc1)c1cccs1	4206338	MUAFFFYJFXPGHN-NSHDSACASA-N	189.283	2.796	0	50	AFAA	in-vitro
O=C(O)c1c[nH]c2cccc(Cl)c12	11919752	DRKHLIJRUYVIOY-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CCCCCNc1ccc(Cl)nn1	15021178	DOFGMCLSYOTWFX-UHFFFAOYSA-N	199.685	2.732	0	50	AFAA	in-vitro
Cc1cc(-c2ccoc2)ccc1O	156735063	DANUYPZTHMWNKV-UHFFFAOYSA-N	174.199	2.961	0	50	AFAA	
Cc1cc(C(F)F)ccc1O	212048143	FRBKSDKRCOURDK-UHFFFAOYSA-N	158.147	2.638	0	50	AFAA	
CC[C@@H](C)N[C@H]1CCCc2[nH]ccc21	307287437	UQTMNMIHBCSPDE-SKDRFNHKSA-N	192.306	2.780	0	50	AFAA	
CC(C)=CCC[C@@H](C)CCOC=O	2041121	DZNVIZQPWLDQHI-LLVKDONJSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
Cc1ccc2[nH]c(C)c(C=O)c2c1	4476161	XZAZUQNNIBOTFY-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	
C/C=C(\C)C(=O)OCC/C=C\CC	14438713	JNWQKXUWZWKUAY-JQEGGOPCSA-N	182.263	2.852	0	50	AFAA	endogenous,in-man
C=Cc1cccc(C(=O)OCC)c1	34561130	POOPYNNRHGHNAA-UHFFFAOYSA-N	176.215	2.506	0	50	AFAA	
O=C1[C@H]2CCC[C@H]2[C@H]2C=CCC[C@@H]12	71786290	TXSCAPCUAHTOEO-YTWAJWBKSA-N	176.259	2.568	0	50	AFAA	
O=Cc1cccc(OC2CCCC2)c1	336083	WWUQYSHWTLWESE-UHFFFAOYSA-N	190.242	2.821	0	50	AFAA	in-vitro
CSCc1ccc(Cl)nc1	38063453	BAADUTXORNOKIP-UHFFFAOYSA-N	173.668	2.598	0	50	AFAA	in-vitro
C[C@@H]1Cc2cc(Cl)ccc2C1=O	40442713	RNMXBENXOQYACE-ZCFIWIBFSA-N	180.634	2.715	0	50	AFAA	
CC(C)Oc1cc(Cl)ccc1C=O	163059951	IURHMROADIWENA-UHFFFAOYSA-N	198.649	2.940	0	50	AFAA	
CC1(C)COc2cscc2OC1	33975312	PUEUIEYRIVFGLS-UHFFFAOYSA-N	184.260	2.546	0	50	AFAA	in-vitro
Cc1ccc(-c2cccc(O)c2)cn1	156620290	ZRQSGDKKGJWFHT-UHFFFAOYSA-N	185.226	2.763	0	50	AFAA	
CCN1Cc2ccc(Cl)cc2C1	201095538	QTSAIWNAEYFRPV-UHFFFAOYSA-N	181.666	2.676	0	50	AFAA	
C[C@H]1CC[C@@H](CN)Cc2ccccc21	1775954836	NYZPLQVXAUOUCC-WDEREUQCSA-N	189.302	2.701	0	50	AFAA	
CCCc1ccc(C)cc1	1699436	JXFVMNFKABWTHD-UHFFFAOYSA-N	134.222	2.948	0	50	AFAA	
O=C(O)C[C@@H]1CCCc2ccccc21	20259983	JMLRZDXOJMFVPB-JTQLQIEISA-N	190.242	2.581	0	50	AFAA	in-vitro
Nc1ccc(Cl)c(C2CC2)c1	150058775	IZUUGCNHLFFAGM-UHFFFAOYSA-N	167.639	2.800	0	50	AFAA	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CC1=O	242688662	VWFXPROOUAWFEE-SAVGLBRCSA-N	178.275	2.648	0	50	AFAA	biogenic
CC[C@H](C(=O)O)c1ccccc1C	394113	NLFAKPCNQNYINV-VIFPVBQESA-N	178.231	2.573	0	50	AFAA	
CC/C=C/C(C)(C)C	1699546	JPLZSSHKQZJYTJ-VOTSOKGWSA-N	112.216	2.999	0	50	AFAA	
C1=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1	100027853	HANKSFAYJLDDKP-AXTSPUMRSA-N	134.222	2.609	0	50	AFAA	
O=C(O)c1ccc(Cl)cc1Cl	340730	ATCRIUVQKHMXSH-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
Cc1ccc(C(=O)C2CC2)c(C)c1	1697380	CENWGMGAFRZWTJ-UHFFFAOYSA-N	174.243	2.896	0	50	AFAA	in-vitro
Fc1cc(F)cc(-c2ccno2)c1	2548504	CWLVCYQXHDKTOW-UHFFFAOYSA-N	181.141	2.620	0	50	AFAA	in-vitro
Cc1ccc(-c2csc(N)n2)s1	2576717	UXNSNCTVNSWUGZ-UHFFFAOYSA-N	196.300	2.762	0	50	AFAA	in-vitro
Oc1ccc(-c2cccc(O)c2)cc1	5785177	BWBGEYQWIHXDKY-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	
CC[C@@H](C)NCc1ccc(C)cc1	8325991	VREWBJMUDAEIED-LLVKDONJSA-N	177.291	2.883	0	50	AFAA	in-vitro
Cc1cc2ncnc(Cl)c2s1	34123011	JCFKTBGQKWYJNC-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
CC(C)[C@@H]1CC[C@]2(C)OC(=O)C=C[C@H]12	71786218	MLLDOOXUYGNYNJ-UMNHJUIQSA-N	194.274	2.540	0	50	AFAA	
CC1(C)C=Cc2c(N)ccc(F)c21	261507564	JWIYZDANYVPIIJ-UHFFFAOYSA-N	177.222	2.712	0	50	AFAA	
CC[C@@H](O)[C@H](CC)c1ccccc1	1670071	ULPQLWRDYRDMRS-VXGBXAGGSA-N	178.275	2.951	0	50	AFAA	
c1ccc(-c2cncs2)cc1	32200244	ZLLOWHFKKIOINR-UHFFFAOYSA-N	161.229	2.810	0	50	AFAA	biogenic,in-vitro
C=CC(=O)NC1(C)CCC(C)(C)CC1	952883737	ZHVOHUQTULRTLH-UHFFFAOYSA-N	195.306	2.648	0	50	AFAA	
CCCc1ccc(C)o1	2518856	XPYQVFYTBQVKIS-UHFFFAOYSA-N	124.183	2.541	0	50	AFAA	
Cc1ccc(O)cc1C(F)(F)F	38529701	YYUSFELHBJJWPU-UHFFFAOYSA-N	176.137	2.719	0	50	AFAA	
CC1=CCC[C@@H](C)[C@@H]1/C=C/C(=O)O	44545204	QSPBLCMJQCAHHO-UHHSMLKOSA-N	180.247	2.620	0	50	AFAA	
CCOC(=O)C1[C@H]2CCC=CCC[C@H]12	148148918	BAOUWGVQCUYLAA-UWVGGRQHSA-N	194.274	2.542	0	50	AFAA	
CCC[C@@](C)(O)C(C)(C)C	1587692	DHNHHYWBZNQHGN-SECBINFHSA-N	144.258	2.584	0	50	AFAA	
C[C@@H](CC(=O)O)c1ccc(Cl)cc1	1596979	LLKLMXXUXVQSIS-ZETCQYMHSA-N	198.649	2.918	0	50	AFAA	in-vitro
Cc1nccc2ccccc12	1667772	PBYMYAJONQZORL-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
CCCC[C@H]1CCCC[C@@H]1O	1701704	LVDALGYBEFALAP-UWVGGRQHSA-N	156.269	2.728	0	50	AFAA	in-vitro
OCc1ccc(-c2ccccc2)cc1	1736640	AXCHZLOJGKSWLV-UHFFFAOYSA-N	184.238	2.846	0	50	AFAA	in-vitro
CC(C)(C)C(=O)c1ccccc1	1845494	OECPUBRNDKXFDX-UHFFFAOYSA-N	162.232	2.915	0	50	AFAA	
Cc1cccc2[nH]c(=S)[nH]c12	5116316	UDQCDDZBBZNIFA-UHFFFAOYSA-N	164.233	2.534	0	50	AFAA	
CCCNC12CC3CC(CC(C3)C1)C2	19885982	HHXUWTNTZZFUGH-UHFFFAOYSA-N	193.334	2.955	0	50	AFAA	
CC1=N[C@@H](CC(C)C)S[C@@H]1C	21999687	FDOISHJOXPONIV-RKDXNWHRSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
FC(F)c1cc(Cl)ccn1	77012111	IYZZTRHKWXUPDQ-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	in-vitro
COc1cc(F)c(Cl)cc1F	238347439	KIYFIMYSYFORKT-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
CCC(C)(C)O[C@H]1CC(=O)CC[C@H]1C	725361208	LIQKYDCENZNULN-KOLCDFICSA-N	198.306	2.949	0	50	AFAA	
CC(=O)c1cc2ccccc2o1	102698	YUTFQTAITWWGFH-UHFFFAOYSA-N	160.172	2.635	0	50	AFAA	biogenic,in-vitro
Cc1ccc(C[C@H]2CCCNC2)cc1	2555465	DUOKGZWRUWUHQT-CYBMUJFWSA-N	189.302	2.537	0	50	AFAA	in-vitro
O=C1OCc2ccc3ccccc3c21	4825605	ARSOXHMEZHBPOS-UHFFFAOYSA-N	184.194	2.510	0	50	AFAA	
Clc1ccc2c(c1)CC=C2	117458927	XDBIANUEJXHUHN-UHFFFAOYSA-N	150.608	2.909	0	50	AFAA	
CC(C)CCc1nccs1	131881368	QTSOWORZJQVVLI-UHFFFAOYSA-N	155.266	2.732	0	50	AFAA	
Cc1ccccc1C[C@H]1CCCCN1	3734456	XYMRPJQJLRBRHZ-CYBMUJFWSA-N	189.302	2.680	0	50	AFAA	in-vitro
C[C@@]12CC3CC(N)(C1)C[C@](C)(C3)C2	3812933	BUGYDGFZZOZRHP-WSVSKBAQSA-N	179.307	2.694	0	50	AFAA	fda
O[C@H]1CCCC[C@@H]1c1cccs1	4779409	QDCBNZGPGVRJIS-IUCAKERBSA-N	182.288	2.767	0	50	AFAA	
CC(C)(C)[C@@H](N)c1ccccc1	5284177	INGIGRKEXZOVTB-JTQLQIEISA-N	163.264	2.733	0	50	AFAA	in-vitro
C[C@@H](N)CC(C)(C)c1ccccc1	11631327	ZEKIMUJKTNMBLZ-SNVBAGLBSA-N	177.291	2.702	0	50	AFAA	in-vitro
N[C@@H]1CCCC[C@H]1c1ccccc1	31562025	KLJIPLWGNJQJRM-NWDGAFQWSA-N	175.275	2.672	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C=CCCC1	34076422	IGUWAWPWEGILKR-VIFPVBQESA-N	197.278	2.620	0	50	AFAA	
C[C@H]1CCCC(C)(C)CC1=O	34319751	ZACLMVYBDSHRDN-QMMMGPOBSA-N	154.253	2.792	0	50	AFAA	
CCc1nc(Cl)ccc1C	67425322	HOCVXGVYRUXDCO-UHFFFAOYSA-N	155.628	2.606	0	50	AFAA	in-vitro
O=C(O)[C@@H]1CCC[C@@H]2CCCC[C@H]21	113011879	MLYJAHYIPOXSRR-IVZWLZJFSA-N	182.263	2.678	0	50	AFAA	in-vitro
OCCCCCCc1ccccc1	2560471	FDXBUMXUJRZANT-UHFFFAOYSA-N	178.275	2.782	0	50	AFAA	in-vitro
CC(=O)c1c(F)cccc1Cl	2575000	DNVGZKIRMBCQEQ-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
CC[C@](C)(CC(=O)O)c1ccccc1	4789856	ORKUGUZBAAGDJX-GFCCVEGCSA-N	192.258	2.829	0	50	AFAA	
C[C@H]1C[C@@H](C)N(C)C(C)(C)C1	59950420	YKINCRKHRQMSIT-DTWKUNHWSA-N	155.285	2.515	0	50	AFAA	
CC(C)(C)N[C@@H]1CCCc2[nH]ccc21	725271543	HIYIXHMBPOWMAY-LLVKDONJSA-N	192.306	2.780	0	50	AFAA	
Cc1cccc(NC(=O)OC(C)C)c1	395269	DFBONKKNEQNADO-UHFFFAOYSA-N	193.246	2.952	0	50	AFAA	
Fc1ccc(Br)c(F)c1	409193	MGHBDQZXPCTTIH-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	in-vitro
OCCc1cc(Cl)ccc1Cl	2525483	CQAXYYQCCIYTEN-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
CC(C)(C)[S@](=O)c1cccs1	6645795	YKDMLEGAOSGYBZ-NSHDSACASA-N	188.317	2.654	0	50	AFAA	
CCOC(=O)c1coc2ccccc12	44676054	JNLHHFVLQDYFFB-UHFFFAOYSA-N	190.198	2.610	0	50	AFAA	
BrC1=C[C@@H]2CC[C@@H]1C2	100022553	YFZLLLGFQCVYCK-PHDIDXHHSA-N	173.053	2.695	0	50	AFAA	
Clc1nnc(-c2ccccc2)s1	330093	ASSPGHHANNDMET-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	in-vitro
Nc1cccc(-c2ccc(O)cc2)c1	2528948	WPUGPMFSEHZORG-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	
CC(=O)c1cccc(C2CC2)c1	16947217	ORLYTWCECJKJCQ-UHFFFAOYSA-N	160.216	2.767	0	50	AFAA	in-vitro
Cc1ccccc1C1=NC(C)(C)CO1	36462818	XOMMHEIXGWIETI-UHFFFAOYSA-N	189.258	2.550	0	50	AFAA	
Cc1c(F)ccc(F)c1Cl	66318941	FKMLOQCUFPXYLI-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
Fc1ccc(C23CC(C2)C3)cc1	95922834	MHODNSOEEVPBPS-UHFFFAOYSA-N	162.207	2.877	0	50	AFAA	
Cc1nc(Cl)cc(C2CCC2)n1	238521075	FBXXBDBIQBRXRY-UHFFFAOYSA-N	182.654	2.706	0	50	AFAA	
Cc1cc(C(=O)O)c(C)c(C)c1C	390983	JEBOPSGVIIUIQD-UHFFFAOYSA-N	178.231	2.618	0	50	AFAA	
NCCC12CC3CC(CC(C3)C1)C2	3866443	SNJMEUDNDRSJAS-UHFFFAOYSA-N	179.307	2.552	0	50	AFAA	in-vitro
CC1=N[C@H](CC(C)C)S[C@H]1C	21999673	FDOISHJOXPONIV-IUCAKERBSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
COc1cc(F)c(C)cc1Cl	149695959	FIGSTRCRAPBCDV-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	in-vitro
N=C(O)[C@H]1C[C@@H]1c1cc(F)ccc1F	334612471	XXOLJZIQGQGPPB-SVRRBLITSA-N	197.184	2.604	0	50	AFAA	
COc1ccccc1N[C@@H](C)C1CC1	393088	YDWHAOOHSWUVPY-VIFPVBQESA-N	191.274	2.906	0	50	AFAA	
Cc1ccccc1-n1cccc1C=O	1527090	MMIZTGAXDZATQR-UHFFFAOYSA-N	185.226	2.598	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(CCO)cc1	1680847	NZGMMENPUKHODD-UHFFFAOYSA-N	178.275	2.519	0	50	AFAA	
NCc1cccc(-c2ccccc2)c1	2562430	WKHABRRJMGVELW-UHFFFAOYSA-N	183.254	2.812	0	50	AFAA	in-vitro
Cc1ccc2c(C)c(C(=O)O)oc2c1	6815534	IXBLVHFNRPEBDO-UHFFFAOYSA-N	190.198	2.748	0	50	AFAA	in-vitro
Cc1cc(Cn2ccnc2C)cs1	306922536	VRRSMDIPHFSRJT-UHFFFAOYSA-N	192.287	2.610	0	50	AFAA	
CCC[C@H]1CCO[C@@H](C)S1	157424	GKGOLPMYJJXRGD-SFYZADRCSA-N	160.282	2.655	0	50	AFAA	endogenous,in-man
Cc1ccc(C(C)(C)C)c(O)c1	1679817	XOUQAVYLRNOXDO-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	in-vitro
CC1(C)C=C[C@@H]2C[C@]2(C)C(=O)C1	1711532	JUFBYDNAUULLOP-KCJUWKMLSA-N	164.248	2.568	0	50	AFAA	
CC(=O)c1cccc(C)c1C	2038865	YXJIYJZHAPHBHG-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	in-vitro
Nc1cccc(-c2cccs2)c1	4245587	YUTPSMJOCLLMBK-UHFFFAOYSA-N	175.256	2.997	0	50	AFAA	in-vitro
COc1cc(C)c(Cl)cc1F	306818827	CIECHYIUEISONX-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	
CC[C@H](C)CN1CCC=C(F)C1	679320742	KKZHJMGSICIOTD-VIFPVBQESA-N	171.259	2.592	0	50	AFAA	
CC(C)[C@@H]1CC[C@H](C)CC1=O	968037	NFLGAXVYCFJBMK-IUCAKERBSA-N	154.253	2.648	0	50	AFAA	endogenous,in-man
O=C1CC[C@H]2CCCC[C@@H]2C1	1565311	LGVJRKCQQHOWAU-RKDXNWHRSA-N	152.237	2.546	0	50	AFAA	
CCN(CC)c1ccccc1	5849806	GGSUCNLOZRCGPQ-UHFFFAOYSA-N	149.237	2.533	0	50	AFAA	in-vitro
CCCCc1cncc(S)c1	757216201	YLIBWGBBSXWMJE-UHFFFAOYSA-N	167.277	2.713	0	50	AFAA	
Cc1cncc2ccccc12	967165	OCOLIBYZTNPPAB-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
Nc1ccc2c(c1)Cc1ccccc1-2	1516303	CFRFHWQYWJMEJN-UHFFFAOYSA-N	181.238	2.840	0	50	AFAA	in-vitro
CCCCNc1ccc(C(=O)O)cc1	1676685	YCCRFDDXAVMSLM-UHFFFAOYSA-N	193.246	2.597	0	50	AFAA	in-vitro
c1ccc(CN2CCCCC2)cc1	1681427	NZVZVGPYTICZBZ-UHFFFAOYSA-N	175.275	2.673	0	50	AFAA	in-vivo
CCN(CC)CCc1ccccc1	5019628	WPABBAJWZPZLPM-UHFFFAOYSA-N	177.291	2.571	0	50	AFAA	
CCC(CC)C[C@@H](N)c1ccncc1	128040327	FPIIQJXWUVPAEI-GFCCVEGCSA-N	192.306	2.908	0	50	AFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1CN	140945489	BMNCNNYYLCTHDB-MXWKQRLJSA-N	169.312	2.654	0	50	AFAA	in-vitro
COc1ccc(CSC)cc1	397812	QWMJSUWQNHKGPA-UHFFFAOYSA-N	168.261	2.558	0	50	AFAA	
CC(C)Cc1ccc(C(=O)O)cc1	1673971	VUBBCFWWSKOHTH-UHFFFAOYSA-N	178.231	2.583	0	50	AFAA	in-vitro
Fc1cccc(OC(F)(F)F)c1	2560217	AUKDFDQPJWJEDH-UHFFFAOYSA-N	180.100	2.724	0	50	AFAA	in-vitro
Oc1ccc2c(c1)CCCCC2	136261915	NLTRUPDJDOOHGC-UHFFFAOYSA-N	162.232	2.661	0	50	AFAA	
Cc1ccccc1NC(=O)OC(C)C	395275	ZXWUJVHQAPETCL-UHFFFAOYSA-N	193.246	2.952	0	50	AFAA	
CC(C)C(=O)c1ccccc1	1693601	BSMGLVDZZMBWQB-UHFFFAOYSA-N	148.205	2.525	0	50	AFAA	biogenic,in-vitro
Clc1n[s+]sc1Cl	26894870	PWYFBOHWFBHSEB-UHFFFAOYSA-N	173.069	2.793	0	50	AFAA	in-vitro
CC1(C)[C@H]2C=CC=C[C@H]1C2	101051262	UFLGKAYYRGJJME-IUCAKERBSA-N	134.222	2.775	0	50	AFAA	
C[C@@H]1CCC(=O)C[C@@H]1OC1CCCC1	725358976	ATBYCVALJILEOW-SKDRFNHKSA-N	196.290	2.703	0	50	AFAA	
CC(=O)c1c(C)c2ccccc2n1C	54758	KMVJHDBDTPGOGY-UHFFFAOYSA-N	187.242	2.689	0	50	AFAA	
CCC[C@@H](C(=O)O)c1ccccc1C	394118	NIEFLWXANJNTRP-LLVKDONJSA-N	192.258	2.963	0	50	AFAA	
COc1cc(OC)c2ccccc2c1	436672	XAVOEDQPSYWNHI-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	
C[C@@H](N)c1cccc2ccccc12	2036677	RTCUCQWIICFPOD-SECBINFHSA-N	171.243	2.860	0	50	AFAA	in-vitro
C=Cc1cc(F)cc(F)c1	64219829	GLJPFZKCYYDBIQ-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	in-vitro
Cc1cc(-c2ccco2)ccc1O	65340199	NNWNIOVDDGKYKX-UHFFFAOYSA-N	174.199	2.961	0	50	AFAA	in-vitro
Cc1cc(C2CC2)ccc1C(=O)O	116943355	HMTLOHPHMSYDEB-UHFFFAOYSA-N	176.215	2.571	0	50	AFAA	
CCC[C@H](O)CSc1ccccc1	393285	ZFFDDNOKHMTLKY-JTQLQIEISA-N	196.315	2.940	0	50	AFAA	
CC1(N2CCCC2)CCCCC1	1621758	ODJUBXMSISFBOL-UHFFFAOYSA-N	167.296	2.805	0	50	AFAA	
C=Cc1ccc(C)cc1	2039648	JLBJTVDPSNHSKJ-UHFFFAOYSA-N	118.179	2.638	0	50	AFAA	in-vitro
Cc1c(Cl)ccc(C=O)c1C	67802592	KKWCTXNQLDHDPB-UHFFFAOYSA-N	168.623	2.769	0	50	AFAA	in-vitro
CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	404304	KGEKLUUHTZCSIP-FOGDFJRCSA-N	196.290	2.764	0	50	AFAA	world
Cc1ccc2ccccc2n1	1081286	SMUQFGGVLNAIOZ-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	endogenous,world
CC(C)C(C)C(C)C	1615325	RLPGDEORIPLBNF-UHFFFAOYSA-N	114.232	2.935	0	50	AFAA	in-vitro,metabolite
C1C[C@H]2C[C@H]2CC[C@@H]2C[C@H]12	1722025	QFNRBEUEKKYIGV-BECAKDQMSA-N	136.238	2.833	0	50	AFAA	
CCCNC(=O)Nc1cccc(C)c1	2171722	FDGHSGNIQYXWLJ-UHFFFAOYSA-N	192.262	2.527	0	50	AFAA	
C[C@H]1CC[C@@H](C)C(=O)C1(C)C	4829836	GVDYGYUYWPAHKB-SFYZADRCSA-N	154.253	2.648	0	50	AFAA	
C(=C/c1ccco1)\CN1CCCCC1	23281119	CUJXNEBTZJOCHQ-GQCTYLIASA-N	191.274	2.779	0	50	AFAA	
O=Cc1ccc(/C=C/c2ccccc2)[nH]1	137283353	LCFMUZCRNBJGSP-VOTSOKGWSA-N	197.237	2.998	0	50	AFAA	
CC(C)(C)OC(=O)C[Si](C)(C)C	170159088	HOHBQWITMXOSOW-UHFFFAOYSA-N	188.343	2.666	0	50	AFAA	in-vitro
O=C(O)c1ccc2cccc3c2c1CC3	404931	ZXXIJZWLJULTML-UHFFFAOYSA-N	198.221	2.637	0	50	AFAA	
CC1=CC[C@H](C(C)(C)OC=O)CC1	2038848	IPYLQIQMGUZFCK-JTQLQIEISA-N	182.263	2.684	0	50	AFAA	endogenous,in-man
O=Cc1cccc(Cl)c1Cl	2539302	LLMLNAVBOAMOEE-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	
CC(C)(C)C(=O)CC1(O)CCCCC1	2555555	QPRRZURRQSJTQR-UHFFFAOYSA-N	198.306	2.687	0	50	AFAA	in-vitro
O=C1O[C@@H]2CCCC[C@@H]2C2=C1CCC2	4822813	HOBMHZLNVJLLAO-MWLCHTKSSA-N	192.258	2.583	0	50	AFAA	
Cc1ccc2c(c1)[C@@H](O)CC(C)(C)O2	11568104	FGOPTVWWFRWXTK-JTQLQIEISA-N	192.258	2.590	0	50	AFAA	
CCOc1cccc(OCC)c1F	40571673	DCIKVRUZURIZEK-UHFFFAOYSA-N	184.210	2.623	0	50	AFAA	
ClC1=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@H]43)[C@@H]12	104279499	CQDDJTXBVHUDCG-LNTIRVFTSA-N	190.673	2.973	0	50	AFAA	
Cc1c(Cl)ccc(N)c1Cl	31315	FOYMVHMUBKHXLY-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
CCOc1ccc(Cl)c(F)c1	2567847	BBOPKBHSDDSVFS-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
COc1ccccc1-c1cccc(N)c1	2574102	STGKTIFPGDMGOG-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
CC(C)COC(F)(F)C(F)F	67802960	OBAYXRZHJPDDHB-UHFFFAOYSA-N	174.137	2.517	0	50	AFAA	in-vitro
CN[C@@H](C)Cc1cc2ccccc2o1	140475599	ANJIDHKQUCZNQY-VIFPVBQESA-N	189.258	2.583	0	50	AFAA	in-vitro
CC1=[N+](C)c2ccccc2C1(C)C	1239055	AKQUHUJZRFFZOO-UHFFFAOYSA-N	174.267	2.713	0	50	AFAA	
CCCC=C(C)C	1699389	BWEKDYGHDCHWEN-UHFFFAOYSA-N	98.189	2.753	0	50	AFAA	in-vitro
c1cc(-c2ccc3cn[nH]c3c2)co1	2526920	MWAVNERLYUXBFE-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	in-vitro
O=Cc1ccc(-c2ccccc2)nc1	3884527	HWDMDOSKSDLXEH-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
c1ccc(-c2nc3ncccc3o2)cc1	34061305	LOMJKCOEYOMJRJ-UHFFFAOYSA-N	196.209	2.890	0	50	AFAA	
Fc1ccc2[nH]ccc2c1Cl	35923570	TUYZSKJQXNCPLN-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	
Cc1cccc(C(=O)c2ccccc2)n1	39255704	SHMYHLPOXXODBO-UHFFFAOYSA-N	197.237	2.621	0	50	AFAA	
CCC[C@H]1CC[C@H](CO)CC1	245204367	AGBINQHSDMZNBI-MGCOHNPYSA-N	156.269	2.585	0	50	AFAA	
CC(C)(C)[S@@](=O)c1cccs1	281108	YKDMLEGAOSGYBZ-LLVKDONJSA-N	188.317	2.654	0	50	AFAA	
CCCCCCOC(=O)C(C)C	1677781	CYHBDKTZDLSRMY-UHFFFAOYSA-N	172.268	2.766	0	50	AFAA	endogenous,in-man
CC1CCCCC1	1699964	UAEPNZWRGJTJPN-UHFFFAOYSA-N	98.189	2.587	0	50	AFAA	biogenic,in-vitro
O=Cc1cc(Cl)ccc1Cl	2530965	BUXHYMZMVMNDMG-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	in-vitro
Nc1cc(-c2cccc(Cl)c2)no1	3715872	LSTPIZJDZXGQFB-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	in-vitro
CCCNc1ccccc1F	19944714	ADMJICSNKXQZOS-UHFFFAOYSA-N	153.200	2.648	0	50	AFAA	
CN[C@H](C)Cc1ccc2ccccc2c1	38130392	BWWWOLYZMKACSB-LLVKDONJSA-N	199.297	2.990	0	50	AFAA	in-vitro
C1C[C@@H]2C[C@H]2CC[C@@H]2C[C@H]12	253588739	QFNRBEUEKKYIGV-KYXWUPHJSA-N	136.238	2.833	0	50	AFAA	
CCCC[C@@H]1CCCC[C@@H]1O	1701705	LVDALGYBEFALAP-ZJUUUORDSA-N	156.269	2.728	0	50	AFAA	in-vitro
CC(C)CCCCCCCO	2013559	PLLBRTOLHQQAQQ-UHFFFAOYSA-N	158.285	2.975	0	50	AFAA	in-vitro
Cc1cccc2ncccc12	2036857	LMYVCXSKCQSIEQ-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
Nc1cccc(CCC(F)(F)F)c1	74941892	HKHLJRXNGQAQMB-UHFFFAOYSA-N	189.180	2.764	0	50	AFAA	in-vitro
O=C1CCc2c(Cl)ccc(F)c21	231397642	GOQJQZXYADJAQA-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
Cc1[nH]c2ccc(F)cc2c1C	296612	PMOQBVDDGHQQEM-UHFFFAOYSA-N	163.195	2.924	0	50	AFAA	in-vitro
Clc1ccc2ccncc2c1	400337	PIOJSCVWTGEZLN-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
Cc1cc2ccccc2cn1	1555546	FVVXWRGARUACNW-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
CCCCNC(=O)c1ccc(C)cc1	1583842	VYVZZAYSPZXQDQ-UHFFFAOYSA-N	191.274	2.525	0	50	AFAA	
CC[C@H](N)c1ccccc1Cl	38078505	DSVIGDPJWCJAHL-VIFPVBQESA-N	169.655	2.750	0	50	AFAA	in-vitro
CC(C)CCn1nccc1Cl	137313232	LDEXBIUZCWYSGX-UHFFFAOYSA-N	172.659	2.583	0	50	AFAA	
Clc1cccnc1OCC1CC1	231370772	BUQASJMGFUSMHO-UHFFFAOYSA-N	183.638	2.524	0	50	AFAA	
CCCCC(O)(CC)CC	1627091	XKRZDNKKANUBPV-UHFFFAOYSA-N	144.258	2.728	0	50	AFAA	in-vitro
C[C@H](O)CC(C)(C)c1ccccc1	1765846	NCYQVRNLBAYSLE-JTQLQIEISA-N	178.275	2.735	0	50	AFAA	
C[C@H](/C=C\CC(=O)O)c1ccccc1	5014706	ZWUHRBHKTXNVIV-WWQCOOJYSA-N	190.242	2.821	0	50	AFAA	
CC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	71789811	BZBMBZJUNPMEBD-AEJSXWLSSA-N	194.274	2.540	0	50	AFAA	
CC(C)(C)[C@H]1CCCC[C@@H]1O	1758749	DLTWBMHADAJAAZ-IUCAKERBSA-N	156.269	2.584	0	50	AFAA	
CC(C)NCCSc1ccccc1	19094334	KANQDWOEYFTAOB-UHFFFAOYSA-N	195.331	2.777	0	50	AFAA	in-vitro
Cc1cc(C)c(-n2ccnc2)cc1C	67431903	HCTITLJGACKIEK-UHFFFAOYSA-N	186.258	2.798	0	50	AFAA	
C[Si](C)(C)C1=CCCC1	169827517	NCRSFPYUKGCMLQ-UHFFFAOYSA-N	140.302	2.974	0	50	AFAA	
Cc1cc(C)[n+]2c(c1)oc1ccccc12	390796	LCAJHLXAISEMTI-UHFFFAOYSA-N	198.245	2.788	0	50	AFAA	
C[C@H](O)C(C)(C)Cc1ccccc1	2166072	IKPBBBOULQXHTE-JTQLQIEISA-N	178.275	2.636	0	50	AFAA	
CC(=O)CCc1cc(C)c(O)c(C)c1	3132102	SNSOOXDAVQBQMV-UHFFFAOYSA-N	192.258	2.531	0	50	AFAA	
CCCNCc1ccc(OCC)cc1	7262377	MBSKUJLYIMXZBH-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	in-vitro
CC/C=C\CCOC(=O)[C@H](C)CC	14438711	JKKGTSUICJWEKB-JYESYGNLSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
CC1(C)C[C@]1(C(=O)O)c1cccs1	19089311	PYCZYXYIEAWQSJ-SNVBAGLBSA-N	196.271	2.500	0	50	AFAA	in-vitro
OC1=Nc2ccc(Cl)cc2CC1	22010321	QKDOVTGWTBEYMG-UHFFFAOYSA-N	181.622	2.874	0	50	AFAA	in-vitro
CSc1ccc(-c2cc[nH]n2)cc1	26511181	ABAXDZCPRLKVEN-UHFFFAOYSA-N	190.271	2.799	0	50	AFAA	
COC1=NC=Cc2ccccc2C=C1	45027758	JCZGGTDPQVVPHG-UHFFFAOYSA-N	185.226	2.729	0	50	AFAA	
CCc1ccc(N)cc1C(F)(F)F	113476106	QWCSPEJQIACNGS-UHFFFAOYSA-N	189.180	2.850	0	50	AFAA	
Fc1ccc(Cl)nc1C(F)F	238593082	ZRQZWIAIISXTFV-UHFFFAOYSA-N	181.544	2.812	0	50	AFAA	
C/C=C(\C)C(C)(C)C	1699406	FZQMZRXKWHQJAG-VOTSOKGWSA-N	112.216	2.999	0	50	AFAA	
Fc1ccccc1[C@@H]1CCCCN1	2577403	TVVQOANABUGGFL-NSHDSACASA-N	179.238	2.640	0	50	AFAA	in-vitro
Fc1ccc(-c2ccccn2)cc1	5162981	MHWIDTQQBWGUCD-UHFFFAOYSA-N	173.190	2.888	0	50	AFAA	in-vitro
c1ccc2ccccc2c1	967522	UFWIBTONFRDIAS-UHFFFAOYSA-N	128.174	2.840	0	50	AFAA	endogenous,in-man
C1=C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1	1590028	HANKSFAYJLDDKP-JLIMGVALSA-N	134.222	2.609	0	50	AFAA	
CN(C)CC1C2CC3CC(C2)CC1C3	3121410	JZLNCOHIPGEARI-UHFFFAOYSA-N	193.334	2.620	0	50	AFAA	
c1ccc(CC[C@@H]2CCCCN2)cc1	3734665	MOUYVILUKZKNDE-ZDUSSCGKSA-N	189.302	2.761	0	50	AFAA	in-vitro
Fc1cccc(F)c1OC(F)(F)F	22057469	CETQITNIBDFSTM-UHFFFAOYSA-N	198.090	2.863	0	50	AFAA	in-vitro
c1cncc(-c2ccc3[nH]ncc3c2)c1	64033488	RXWLUAHKORPFPY-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
C[C@@H]1CCc2ccccc2[C@@H]1N(C)C	96027061	AFYUWGRTECDOMU-ZWNOBZJWSA-N	189.302	2.872	0	50	AFAA	
Cc1cc(Cl)cnc1OC(C)C	238165680	PWDZSWGZEORMCA-UHFFFAOYSA-N	185.654	2.831	0	50	AFAA	
CCC[C@@H]1CCO[C@H](C)S1	157430	GKGOLPMYJJXRGD-JGVFFNPUSA-N	160.282	2.655	0	50	AFAA	endogenous,in-man
O=C(O)[C@H]1C[C@H]1c1ccc(Cl)cc1	1672315	JZYXJKBNUJJIKU-IUCAKERBSA-N	196.633	2.528	0	50	AFAA	in-vitro
O=C(O)c1ccc(-c2ccco2)cc1	2525624	FOJYVBSPOBUCMV-UHFFFAOYSA-N	188.182	2.645	0	50	AFAA	in-vitro
Cc1nc(Cl)c2ccccc2n1	2551840	HAAZMOAXEMIBAJ-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
C/C(=C\c1ccccc1Cl)C(=O)O	4798057	OYWFDXZJJUELMZ-VOTSOKGWSA-N	196.633	2.828	0	50	AFAA	in-vitro
Cc1ccc2[nH]c(=S)[nH]c2c1	18175884	CWIYBOJLSWJGKV-UHFFFAOYSA-N	164.233	2.534	0	50	AFAA	in-vitro
O[C@]1(c2ccccc2)C=CCCC1	34618206	KFFCUSDXQXMLDO-GFCCVEGCSA-N	174.243	2.614	0	50	AFAA	
ClC1(Cl)CCC[C@H]2C[C@H]21	71782798	MDFVNTKXKMMRJJ-NTSWFWBYSA-N	165.063	2.980	0	50	AFAA	in-vitro
Nc1ccc(/C=C/C(F)(F)F)cc1	205304878	DFEXHTPAGGFPLU-AATRIKPKSA-N	187.164	2.844	0	50	AFAA	
C[C@H]1CCNc2ccccc21	5320331	OXNZWCYNCDWCJA-QMMMGPOBSA-N	147.221	2.606	0	50	AFAA	in-vitro
S=c1[nH]cc(-c2ccccc2)[nH]1	17919768	ISOLPDRTYOTMTO-UHFFFAOYSA-N	176.244	2.739	0	50	AFAA	in-vitro
Cc1ccc2c(c1)NC(=O)CC2(C)C	34448838	MMYQZWWWDAQMDS-UHFFFAOYSA-N	189.258	2.615	0	50	AFAA	in-vitro
C[C@@H]1C[C@H]1[C@@H](C)NCc1ccccc1	307462489	JVXHKAJOUIRREW-NQBHXWOUSA-N	189.302	2.821	0	50	AFAA	
Cc1oc(C2CCC2)c(C(=O)O)c1C	958528940	ZABOYOSBZNTCOX-UHFFFAOYSA-N	194.230	2.862	0	50	AFAA	
NC[C@H]1CCCC[C@@H]1CC(F)(F)F	1857787387	KPNUUCUIWKTEAD-HTQZYQBOSA-N	195.228	2.704	0	50	AFAA	
Cc1nc2ccccc2c2c1C[C@H](C)O2	247856	AASRIDAWFHRICD-QMMMGPOBSA-N	199.253	2.867	0	50	AFAA	biogenic
CSC(=S)OCc1ccccc1	400592	NAZXZBSNTIBZDV-UHFFFAOYSA-N	198.312	2.851	0	50	AFAA	
CCCCCC[C@H]1OC[C@H](C)O1	1693632	GFNFPBSXMBRHRU-UWVGGRQHSA-N	172.268	2.718	0	50	AFAA	endogenous,in-man
O=Cc1cc(C(F)(F)F)ccc1F	4264760	IDLNLGMUINCSGS-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
CC(C)=CCC/C(C)=C\CN	16955755	AFMZGMJNKXOLEM-YFHOEESVSA-N	153.269	2.638	0	50	AFAA	
FC(F)c1cc(Cl)nnc1Cl	214139379	HBCBNCBLVKIZST-UHFFFAOYSA-N	198.987	2.721	0	50	AFAA	
C=Cc1ccccc1C	1435985	NVZWEEGUWXZOKI-UHFFFAOYSA-N	118.179	2.638	0	50	AFAA	
CC(C)SCc1ccco1	1850892	WCHRNAKORAINOJ-UHFFFAOYSA-N	156.250	2.921	0	50	AFAA	endogenous,in-man
O=C(c1ccccc1)c1ccsc1	270920	CMOJGEQZTCYQET-UHFFFAOYSA-N	188.251	2.979	0	50	AFAA	
C/C=C(/C)C(=O)OCCC(C)C	2558674	ZARFDQHJMNVNLE-UITAMQMPSA-N	170.252	2.542	0	50	AFAA	
Cc1cc2c(cc1C)C(=O)CCC2	4824012	CVKLXAQUJMXVMC-UHFFFAOYSA-N	174.243	2.822	0	50	AFAA	in-vitro
Cc1nc2cc(Cl)c(C)cc2[nH]1	39168568	DIYFYTRPWDXBDY-UHFFFAOYSA-N	180.638	2.833	0	50	AFAA	in-vitro
FC1(F)C[C@@H]1c1ccc(Cl)nc1	169799035	JCCJEEPAZPOKLV-ZCFIWIBFSA-N	189.592	2.858	0	50	AFAA	
CC(C)[C@H](C)O[C@@H]1CC(=O)CC[C@@H]1C	725361813	NXHDMUDYYYXUNQ-JBLDHEPKSA-N	198.306	2.805	0	50	AFAA	
O=Cc1ccc(-c2ccccn2)cc1	1437366	NMLYGLCBSFKJFI-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
CSc1ccccc1[C@H]1CCCN1	3732327	XLTYHQGKUJLXRU-SNVBAGLBSA-N	193.315	2.833	0	50	AFAA	in-vitro
CC(=O)Nc1ccc2cccccc1-2	4947417	OPTYZGOQGODAGF-UHFFFAOYSA-N	185.226	2.750	0	50	AFAA	
Cc1ccc(CNC2CC2)c(C)c1	22146393	QHEGOFDTGUINIS-UHFFFAOYSA-N	175.275	2.555	0	50	AFAA	in-vitro
CCCCC[C@@H]1C[C@@H]1C(=O)OCC	45027705	JQQVLEPYZJRJBZ-ZJUUUORDSA-N	184.279	2.766	0	50	AFAA	
C1=C[C@H]2C[C@H]1C1C2[C@H]2C=C[C@H]1C2	100990984	ZSJSPFJUHHVKQB-JCPPKONASA-N	158.244	2.631	0	50	AFAA	
c1ccc(NCc2cccs2)nc1	180158	SQJPDAQZMOQYLY-UHFFFAOYSA-N	190.271	2.755	0	50	AFAA	in-vitro
CCC(=O)n1ccc2ccccc21	393949	XBYKGSPCVQTMGF-UHFFFAOYSA-N	173.215	2.692	0	50	AFAA	
CCOC(=O)c1cccc(Cl)c1	1694398	LVFRSNCBCHABAM-UHFFFAOYSA-N	184.622	2.517	0	50	AFAA	in-vitro
C[C@H](CCO)CCc1ccccc1	2077764	OXYRENDGHPGWKV-NSHDSACASA-N	178.275	2.638	0	50	AFAA	biogenic
CC(=O)Cc1ccc(C(C)C)cc1	2244060	APWPLZAFFOTPRO-UHFFFAOYSA-N	176.259	2.942	0	50	AFAA	in-vitro
O=C(O)c1cc2ccc(F)cc2s1	4206583	KAIFCLLXRYSWNU-UHFFFAOYSA-N	196.202	2.739	0	50	AFAA	in-vitro
Cc1c(C(=O)O)oc2c(C)cccc12	4502750	KUEJSYJMMRPGTH-UHFFFAOYSA-N	190.198	2.748	0	50	AFAA	in-vitro
O=Cc1ccc(-c2ccccc2O)cc1	6474211	JSBVZTOUPUKBJG-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
Clc1cccc2ccncc12	16125141	OXAMVYYZTULFIB-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
C[C@@H](O)CCc1ccc(Cl)cc1	43656693	NMHKGZZVRRFXJO-MRVPVSSYSA-N	184.666	2.653	0	50	AFAA	
C[C@H](O)c1cc(Cl)ccc1F	72283924	JVLFRWYYFHKPPT-YFKPBYRVSA-N	174.602	2.532	0	50	AFAA	in-vitro
CC(C)[C@H](C)O[C@H]1CC(=O)CC[C@H]1C	725361816	NXHDMUDYYYXUNQ-SCVCMEIPSA-N	198.306	2.805	0	50	AFAA	
CC(=O)c1ccc(Br)cc1	80820	WYECURVXVYPVAT-UHFFFAOYSA-N	199.047	2.652	0	50	AFAA	biogenic,in-vitro
Cc1ccc(C(=O)NC(C)(C)C)cc1	125113	BHVOUXZTZXPBQA-UHFFFAOYSA-N	191.274	2.523	0	50	AFAA	
Cc1cccc(C)c1NC(=O)C(C)C	362615	IIRBAAZJVBNVAJ-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
CC(=O)Nc1ccc(Cl)c(C)c1	398791	GQDALRCTGVFMGP-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	
CCCOC(=O)c1cccc(Cl)c1	1694756	HVJGKIOKRWTZLP-UHFFFAOYSA-N	198.649	2.907	0	50	AFAA	
Cc1ccc([C@@H](C)CCC(=O)O)cc1	2001392	WSXBHPNNXXHZAP-JTQLQIEISA-N	192.258	2.963	0	50	AFAA	endogenous,in-man
c1ccc(CNCC2CCC2)cc1	4627558	RZZDZPJDYKHZJI-UHFFFAOYSA-N	175.275	2.576	0	50	AFAA	in-vitro
Cc1cc(C)c2nc(C)cc(N)c2c1	19092878	SLSWQXZTEPDTDH-UHFFFAOYSA-N	186.258	2.742	0	50	AFAA	in-vitro
NCC1=C(Cl)CCCCCC1	45069162	AWIYLPFLDFWVBC-UHFFFAOYSA-N	173.687	2.792	0	50	AFAA	
CCCCCC(=O)CC	1690036	RHLVCLIPMVJYKS-UHFFFAOYSA-N	128.215	2.546	0	50	AFAA	endogenous,in-man
CC[C@@H](N)c1ccc(Cl)s1	19737256	CQHFAMGIJTYXRN-RXMQYKEDSA-N	175.684	2.811	0	50	AFAA	in-vitro
CC(C)(C)[Si](C)(C)n1ccnc1	169747062	VUENSYJCBOSTCS-UHFFFAOYSA-N	182.343	2.736	0	50	AFAA	in-vitro
Cc1ccc(NC(=O)C(C)C)cc1	247932	VPMVBBCZQOSGBS-UHFFFAOYSA-N	177.247	2.590	0	50	AFAA	
CC(C)COc1cccc(C=O)c1	2576200	KYAHWUCUKPTNKW-UHFFFAOYSA-N	178.231	2.534	0	50	AFAA	biogenic,in-vitro
O=Cc1scnc1-c1ccccc1	22864026	ZCFVPBKIUPRFQR-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	
C[C@H](CC(=O)O)c1ccccc1Cl	41209567	CKWWFOQNAJIDND-SSDOTTSWSA-N	198.649	2.918	0	50	AFAA	
C1=CCCC2(CC1)CCCO2	43198622	XMKOOMNNPZKRFX-UHFFFAOYSA-N	152.237	2.666	0	50	AFAA	
c1ccc(CNCCC2CCC2)cc1	130334536	LRYDWGSIMNNVNL-UHFFFAOYSA-N	189.302	2.966	0	50	AFAA	
Cc1nc(Cl)nc(Cl)c1Cl	1633982	IUFVGONBAUNAOT-UHFFFAOYSA-N	197.452	2.745	0	50	AFAA	
C[C@@H]1CCCCCCC1=O	4530432	MJFJFHJQZCMMKL-MRVPVSSYSA-N	140.226	2.546	0	50	AFAA	
Cc1ccccc1OC(F)(F)F	14592875	YFKPBFKOUVIQTN-UHFFFAOYSA-N	176.137	2.894	0	50	AFAA	
Clc1ccc(-c2ccon2)cc1	15442910	JEOLWVGGGFZWHS-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
Fc1c(Cl)cncc1Cl	26893241	RKPKLYSKLVUZKR-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
c1ccc(CN2CCC[C@@H]3C[C@H]32)cc1	306151441	DDEYQFKTFZUCNW-CHWSQXEVSA-N	187.286	2.671	0	50	AFAA	
Cc1ccc(-c2ccno2)cc1	158750	BJVLLTZZYAWHGW-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	in-vitro
CC(C)(C)C1(O)CCCCC1	1639881	FDZSOJOJVCBNNI-UHFFFAOYSA-N	156.269	2.728	0	50	AFAA	
C=CSc1ccccc1	1671473	GMPDOIGGGXSAPL-UHFFFAOYSA-N	136.219	2.922	0	50	AFAA	endogenous,in-man
Cc1cc(C(C)C)ccc1O	1995183	WYXXLXHHWYNKJF-UHFFFAOYSA-N	150.221	2.824	0	50	AFAA	
FC12CC3CC(CC(C3)C1)C2	2582889	CPWSNJSGSXXVLD-UHFFFAOYSA-N	154.228	2.925	0	50	AFAA	in-vitro
S=C1Nc2ccccc2CS1	4218331	CFQKBLDAMMCXOM-UHFFFAOYSA-N	181.285	2.630	0	50	AFAA	in-vitro
CC(C)c1cccc(C(=O)O)c1F	232742682	LSPSVPIJTNNZMS-UHFFFAOYSA-N	182.194	2.647	0	50	AFAA	
C[C@]1(O)C[C@H]2CC[C@H]1c1ccccc12	248016714	KMLSZFNJMNQIJO-ICCXJUOJSA-N	188.270	2.802	0	50	AFAA	
CC(C)[C@H]1CC[C@H](C)CC1=O	967523	NFLGAXVYCFJBMK-DTWKUNHWSA-N	154.253	2.648	0	50	AFAA	endogenous,in-man
CC(=O)[C@H]1C[C@H]1c1ccc(F)cc1	1405835	SESKHXRAACJREI-MNOVXSKESA-N	178.206	2.518	0	50	AFAA	in-vitro
Fc1cccc2ccccc12	1680348	CWLKTJOTWITYSI-UHFFFAOYSA-N	146.164	2.979	0	50	AFAA	in-vitro
CCc1cc(C)c(C)cc1O	1691007	ZUDAICPAUJSPHK-UHFFFAOYSA-N	150.221	2.571	0	50	AFAA	biogenic,in-vitro
CC(C)c1cc(O)ccc1N(C)C	4773088	SIVWYFOWUGCQAJ-UHFFFAOYSA-N	179.263	2.582	0	50	AFAA	
C[C@H]1C=C[C@@H]2[C@H](C1)C2(C)C	60272347	LGNSZMLHOYDATP-YIZRAAEISA-N	136.238	2.855	0	50	AFAA	
c1cc2ccc3c(c2[nH]1)CCC3	71773622	OGAMTYAYYRHIKY-UHFFFAOYSA-N	157.216	2.657	0	50	AFAA	
CC(=O)c1cccc(F)c1Cl	81991179	YLXXXDDQBMAZKT-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
C[C@@H]1CC=C(Cl)CC1	146009952	KTJOJGBCWCZFKW-ZCFIWIBFSA-N	130.618	2.929	0	50	AFAA	
O=C1CCc2c(ccc3ccccc23)O1	27374	ISFPDBUKMJDAJH-UHFFFAOYSA-N	198.221	2.691	0	50	AFAA	in-vitro
CCCCC(=O)Cc1ccccc1	1706893	DYQAZJQDLPPHNB-UHFFFAOYSA-N	176.259	2.988	0	50	AFAA	in-vitro
CNC(=O)[C@H](C)/C=C(\C)C(C)=C(C)C	3121822	POMKNOLPJKBHAJ-TTZKWOQHSA-N	195.306	2.671	0	50	AFAA	
O=Cc1cc2cc(Cl)ccc2[nH]1	16941628	ZFWBIHAXMSSQOO-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	biogenic,in-vitro
COc1cc(C)c2c(c1)C(=O)CCC2	39269708	XCAKMUZDUCVKED-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	
CCc1cc(NC(C)=O)ccc1C	145421802	LSZYAKQZYLKPAC-UHFFFAOYSA-N	177.247	2.516	0	50	AFAA	
Cc1cc(F)c(C=O)c(Cl)c1	217899805	UMHMRZZVMTWCLH-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	in-vitro
CCCCOC(=O)c1ccccc1	1586768	XSIFPSYPOVKYCO-UHFFFAOYSA-N	178.231	2.644	0	50	AFAA	
Clc1ccc2[nH]c(Cl)cc2n1	14985706	RPMAMXHJEHUNIA-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
CNc1cc(Cl)ccc1C	20033089	MMOJEOOKQSPVMJ-UHFFFAOYSA-N	155.628	2.690	0	50	AFAA	in-vitro
Clc1ccncc1C1CC1	91366058	UGUMXLGYXPEPCT-UHFFFAOYSA-N	153.612	2.612	0	50	AFAA	
COc1cc(N)c(Cl)cc1Cl	1388874	AJROJTARXSATEB-UHFFFAOYSA-N	192.045	2.584	0	50	AFAA	
CCCCCNCCCC	2169075	AMJIVVJFADZSNZ-UHFFFAOYSA-N	143.274	2.566	0	50	AFAA	
Oc1cc2ccccc2nc1Cl	34330195	YXEMPRTUAQVUOI-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
C[C@@H](N)c1cccc(C(F)F)c1F	238430150	QDCZKSVDMXYQHR-RXMQYKEDSA-N	189.180	2.783	0	50	AFAA	
O=C(O)c1ccccc1[C@H]1CC1(F)F	257840200	BKHYDNBGPDYKGZ-MRVPVSSYSA-N	198.168	2.507	0	50	AFAA	
CCCSc1ccccc1C(=O)O	1662527	MNTQKBRBPNZLPM-UHFFFAOYSA-N	196.271	2.887	0	50	AFAA	in-vitro
O=C1CCC[C@H]2CCCC[C@H]12	1694766	AFEFRXAPJRCTOW-BDAKNGLRSA-N	152.237	2.546	0	50	AFAA	in-vitro
COC(=O)c1cc(C)c(Cl)c(C)c1	90411263	YLDCLGVDBHWQBX-UHFFFAOYSA-N	198.649	2.743	0	50	AFAA	in-vitro
CC[C@H](O)c1ccc(Cl)cc1	394597	TXAWBKBMGZKBNN-VIFPVBQESA-N	170.639	2.783	0	50	AFAA	in-vitro
CCC(=O)c1ccc(Cl)cc1	404333	ADCYRBXQAJXJTD-UHFFFAOYSA-N	168.623	2.933	0	50	AFAA	in-vitro
Cc1cnc2ccccc2c1	1701249	DTBDAFLSBDGPEA-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C\c1ccccc1Cl	8628484	QHKJTRDWAZGBLR-WAYWQWQTSA-N	183.594	2.587	0	50	AFAA	
CC(C)[C@@H]1CC[C@@]2(C)C=C[C@@]12CO	71786104	CEUYAPFWNJBFEM-SDDRHHMPSA-N	180.291	2.607	0	50	AFAA	
FC(F)c1ccnc(Cl)c1	91364249	CQNIYQCVDLBGPY-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	in-vitro
C[C@H]1CC[C@@H](C2CCCCC2)NC1	219603001	QTOOFWPEBRDMBP-JQWIXIFHSA-N	181.323	2.955	0	50	AFAA	
CCCNCc1ccccc1OCC	7262414	GQBWVDZMFLRMRD-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	
O[C@]1(C2CC2)C=CC=CCCCC1	254740586	WNRIFQNRFVZSPN-GFCCVEGCSA-N	178.275	2.814	0	50	AFAA	
CC1(C)C[C@@H](c2ccccc2)CN1	258118464	IFPNGAFTQDMZDA-LLVKDONJSA-N	175.275	2.542	0	50	AFAA	
CC[C@@](C)(C(=O)OC)c1ccccc1	390808	POYRKQFTRHJTMW-GFCCVEGCSA-N	192.258	2.527	0	50	AFAA	
Cc1ccc(C(C)C)c(O)c1	967597	MGSRCZKZVOBKFT-UHFFFAOYSA-N	150.221	2.824	0	50	AFAA	biogenic,fda
CCCCNc1nc2ccccc2[nH]1	1871818	OKKUCNXCFWODOE-UHFFFAOYSA-N	189.262	2.775	0	50	AFAA	
CC(C)(C)C[C@H]1CCCCN1	3734601	WWVIHSGXAWYJLS-SECBINFHSA-N	155.285	2.565	0	50	AFAA	in-vitro
ClC1(Cl)[C@@H]2CCCC[C@H]21	100065905	MBPSCGRETWPLSI-PHDIDXHHSA-N	165.063	2.980	0	50	AFAA	in-vitro
O=Cc1cc2ccccc2nc1Cl	61503	SDKQWXCBSNMYBN-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
CC(C)=CCC[C@@H](C)CCO	1531601	QMVPMAAFGQKVCJ-SNVBAGLBSA-N	156.269	2.751	0	50	AFAA	endogenous,in-man
CCC(=O)c1cc(Cl)ccc1O	1601489	IVNYWGRYCXKHDW-UHFFFAOYSA-N	184.622	2.638	0	50	AFAA	in-vitro
CCOC1(OCC)CCCCC1	1995240	MWUDABUKTZAZCX-UHFFFAOYSA-N	172.268	2.720	0	50	AFAA	
C[C@@H]1CNc2cc(Cl)ccc2O1	19769970	CEDHFNZEZCCEMX-ZCFIWIBFSA-N	183.638	2.533	0	50	AFAA	
C/C(F)=C(/Cl)C(F)(F)F	71790168	RDZGKBDJFRDSAK-IHWYPQMZSA-N	162.513	2.989	0	50	AFAA	in-vitro
Clc1cccc2cnsc12	86012694	VSVKOUBCDZYAQY-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	
CCc1ccc(C)s1	2510291	VOIVNYVBGCJFRW-UHFFFAOYSA-N	126.224	2.619	0	50	AFAA	endogenous,in-man
Cc1cc(Cl)cc2c(C=O)c[nH]c12	44700165	UTPKFSUXDCWZKF-UHFFFAOYSA-N	193.633	2.942	0	50	AFAA	in-vitro
Cc1ccnc([C@H]2CCCCC2=O)c1	96027465	KWBJCDRHFMFBJW-SNVBAGLBSA-N	189.258	2.617	0	50	AFAA	
Cc1cc(C)n2ccnc(Cl)c12	1857780274	YWGGMRKLJNWEGH-UHFFFAOYSA-N	180.638	2.605	0	50	AFAA	
c1ccc(-c2nc3ccccc3[nH]2)nc1	225950	YNFBMDWHEHETJW-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vivo
CC(=O)c1ccc(C2CC2)cc1	1231949	SWHHCKFQUJBPPQ-UHFFFAOYSA-N	160.216	2.767	0	50	AFAA	
CC(C)(O)C12CC3CC(CC(C3)C1)C2	3895606	WBKAUEBLTWRERU-UHFFFAOYSA-N	194.318	2.974	0	50	AFAA	in-vitro
C=COc1ccc(Br)cc1	85503265	PPNABDIAKJRGJI-UHFFFAOYSA-N	199.047	2.971	0	50	AFAA	in-vitro
CN(C)CCC1=CC[C@H]2C[C@H]1C2(C)C	100993324	VDWWSWVFXKVAHE-NWDGAFQWSA-N	193.334	2.931	0	50	AFAA	
Fc1ccc(OC(F)F)c(S)c1	263623873	LMJODJRDNADYKP-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
Cc1ccc(Br)s1	403354	ACDLOOGOFKSUPO-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
Cc1ccc2cccc(C)c2n1	967176	BELFSAVWJLQIBB-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	in-vitro
Cc1ccc2[nH]cc(CN(C)C)c2c1	1569530	GXCDTJAVATWRFZ-UHFFFAOYSA-N	188.274	2.538	0	50	AFAA	in-vitro
O=C1CCC[C@@H]1Cc1ccccc1	3124980	TVKMRMXVNWHKTF-LLVKDONJSA-N	174.243	2.598	0	50	AFAA	in-vitro
Oc1ccc(-c2ccccc2O)cc1	6095509	JHOPNNNTBHXSHY-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	in-vitro
CC(C)C(=O)CCc1ccccc1	15772950	QATHVLKLWVUSRC-UHFFFAOYSA-N	176.259	2.844	0	50	AFAA	
CCNc1ccc(CC)cc1	19772320	FULYIGBEGXLDLX-UHFFFAOYSA-N	149.237	2.681	0	50	AFAA	
COc1cc(Cl)cc2cccnc12	91301271	AQTPUKCCECLBDV-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
COc1ccc2occ(C(C)=O)c2c1	433303	HPOZQZRTVYGUIS-UHFFFAOYSA-N	190.198	2.644	0	50	AFAA	in-vitro
Cc1sccc1Br	1695822	DFTNCGRDYHINDS-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
O=Cc1c(F)ccc(Cl)c1Cl	2527793	BDPIHKOPKWGJCU-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
Fc1cccc(Cl)c1CNC1CC1	4218242	VNFABSKAJCALBZ-UHFFFAOYSA-N	199.656	2.731	0	50	AFAA	in-vitro
COc1cccc(CNC(C)(C)C)c1	6882575	BAZYXMARGARHPJ-UHFFFAOYSA-N	193.290	2.583	0	50	AFAA	in-vitro
CC(C)(CN)c1ccc(Cl)cc1	11883695	WDVHFHHNPWOBRS-UHFFFAOYSA-N	183.682	2.576	0	50	AFAA	in-vitro
C[Si](C)(C)CCCCCC(=O)O	195760973	AORYGKCFZJOSHJ-UHFFFAOYSA-N	188.343	2.970	0	50	AFAA	
O=C1CCc2cc(C3CC3)ccc21	229517839	QVJJDNPUHLZWNV-UHFFFAOYSA-N	172.227	2.693	0	50	AFAA	
CC1=CC[C@H](C(C)(C)O)CC1	967799	WUOACPNHFRMFPN-VIFPVBQESA-N	154.253	2.504	0	50	AFAA	endogenous,in-man
CCC[C@@H]1C=CCC1	2009877	RBEROAUIKMEYDR-MRVPVSSYSA-N	110.200	2.753	0	50	AFAA	
CC1=C[P@@](=O)(c2ccccc2)CC1	161713	YMKWWHFRGALXLE-CYBMUJFWSA-N	192.198	2.983	0	50	AFAA	in-vitro
Clc1cccc2[nH]ccc12	407089	SVLZRCRXNHITBY-UHFFFAOYSA-N	151.596	2.821	0	50	AFAA	in-vitro
Cc1cc(C)cc(C)c1	1699890	AUHZEENZYGFFBQ-UHFFFAOYSA-N	120.195	2.612	0	50	AFAA	biogenic,in-man
CCOc1ccc(C=O)cc1Cl	8324613	ZYDPBMFCTQAEMR-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
CC(C)[C@@H](C)c1ccncc1	8701065	VFYCEFUVIBPANU-SECBINFHSA-N	149.237	2.841	0	50	AFAA	
O=C(O)c1ccc2c(c1)[C@H]1C=C[C@H]2C1	100994463	YWMPAYAPBFVZAA-YUMQZZPRSA-N	186.210	2.526	0	50	AFAA	
CC(=O)C12CCC(CC1)C2(C)C	238057729	RMUQOFAOACJUPJ-UHFFFAOYSA-N	166.264	2.792	0	50	AFAA	
COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@H]2[C@H]31	247946043	JXGLXMDIQUFANU-LFSVMHDDSA-N	184.238	2.692	0	50	AFAA	
Oc1cc(Cl)cc(Cl)c1F	263623135	DYHMEXJKZSGBQK-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	in-vitro
CCCCC(=O)c1cc(N)ccc1F	308657149	NYRWWPMBZBVVPA-UHFFFAOYSA-N	195.237	2.781	0	50	AFAA	
Cc1cc(C)c(N)c(Cl)c1	154647	LKAQFOKMMXWRRQ-UHFFFAOYSA-N	155.628	2.539	0	50	AFAA	
CCCCC[C@H](O)CC(C)C	2164178	IBHHTADZYDLHPM-JTQLQIEISA-N	158.285	2.974	0	50	AFAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2CC1=O	2566245	MHEYINGBKKDJJK-UTLUCORTSA-N	166.264	2.792	0	50	AFAA	
CC(C)C[C@@H]1OC(=O)C2=CCCC[C@@H]21	5760085	CTMNHOOSFSITGN-ONGXEEELSA-N	194.274	2.684	0	50	AFAA	
CCCC[C@@H](NC)c1cccnc1	19091684	GBQPHDRKFIHLMD-LLVKDONJSA-N	178.279	2.532	0	50	AFAA	in-vitro
CC(C)(O)c1cccc(Cl)c1	32192234	HCPZQCJXGLSMEV-UHFFFAOYSA-N	170.639	2.567	0	50	AFAA	
Oc1ccc2cc(Cl)cnc2c1	91692928	IIERDMXICRPOQJ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCC[C@@H]1OC[C@@H](c2ccccc2)O1	402193	GJBBUZWNMDTQNB-NWDGAFQWSA-N	192.258	2.901	0	50	AFAA	
C=Cc1ccc(Cl)cc1	1561521	KTZVZZJJVJQZHV-UHFFFAOYSA-N	138.597	2.983	0	50	AFAA	
CC(C)c1cccc(O)c1	1577204	VLJSLTNSFSOYQR-UHFFFAOYSA-N	136.194	2.516	0	50	AFAA	in-vitro
Cc1cc(C(F)(F)F)ccc1N	2509701	PAXQXJDYVORMOO-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	in-vitro
Fc1cccc(Cl)c1F	2526754	ZBNCSBMIRFHJEL-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
COc1c(C)cc(C(C)=O)cc1C	4255635	OZNRJDZKCCJUJO-UHFFFAOYSA-N	178.231	2.515	0	50	AFAA	
CCNc1cc(C)ccc1C	19772192	OROYQHXCXXJBOP-UHFFFAOYSA-N	149.237	2.735	0	50	AFAA	in-vitro
CC(C)(C)Sc1ccc(N)nc1	19869659	GPNDJOUZGOEGEI-UHFFFAOYSA-N	182.292	2.554	0	50	AFAA	
C(#C[C@H]1O[C@@H]1c1ccccc1)C1CC1	32224437	FLOWRBKNMRHFGC-CHWSQXEVSA-N	184.238	2.540	0	50	AFAA	
Clc1cc2sccc2cn1	211876283	VYIXLCYOYVAIAI-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	
C[C@@H]1CC[C@@]2(C)C=C[C@@H]12	216366887	UBSPRHXDBYWHEW-VGMNWLOBSA-N	122.211	2.609	0	50	AFAA	
NC(=S)c1csc2ccccc12	158715	SQGQIBRTUHBEDB-UHFFFAOYSA-N	193.296	2.536	0	50	AFAA	
CC(=O)c1ccc2c(c1)CCCC2	3846164	VEPUKHYQNXSSKV-UHFFFAOYSA-N	174.243	2.768	0	50	AFAA	
COc1ccc2cccnc2c1Cl	299889703	NLAFVDTYGSLSMC-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
Fc1cncc(F)c1C1CCC1	669380919	SGTTVPVGXYLWAL-UHFFFAOYSA-N	169.174	2.627	0	50	AFAA	
CC[C@@H](C)CN1CCC=C(F)C1	679320741	KKZHJMGSICIOTD-SECBINFHSA-N	171.259	2.592	0	50	AFAA	
Oc1ccc(-c2ccc(O)cc2)cc1	225528	VCCBEIPGXKNHFW-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	in-vitro
CC(=O)Nc1cccc2ccccc12	408695	OKQIEBVRUGLWOR-UHFFFAOYSA-N	185.226	2.798	0	50	AFAA	in-vitro
C[C@H]1CCC(=O)c2ccccc21	3860626	SRLHDEROUKFEMJ-QMMMGPOBSA-N	160.216	2.767	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(C=O)c(O)c1	12956522	UYRSLWPKZKASRB-UHFFFAOYSA-N	178.231	2.502	0	50	AFAA	in-vitro
Nc1cc2oc3ccccc3c2cc1O	22013335	OMSXJWHDVKRTSY-UHFFFAOYSA-N	199.209	2.874	0	50	AFAA	
Cc1cc(F)c(F)cc1S	220735147	LDJYWZKCVNCZON-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
Clc1ccc(C2=CCNCC2)cc1	155174	SXOMHACGFSJBIO-UHFFFAOYSA-N	193.677	2.717	0	50	AFAA	in-vitro
CC(C)C[C@H](C(=O)O)c1ccccc1	393307	DHURPAIUOZIQDQ-NSHDSACASA-N	192.258	2.901	0	50	AFAA	in-vitro
FC(F)(F)Cc1ccc(Cl)nc1	30714898	GZLDIGZOBXAKKD-UHFFFAOYSA-N	195.571	2.840	0	50	AFAA	in-vitro
C/C=C/C=C/[C@@H](O)Cc1ccccc1	39303952	YHPLTTZRAFLXQD-DFKRXKQASA-N	188.270	2.722	0	50	AFAA	
CO[C@H](C)[C@H]1CCCC=C1C	45070317	OLBRWIUQBQLTJW-ZJUUUORDSA-N	154.253	2.768	0	50	AFAA	
C[Si](C)(C)/C(F)=C/F	195895083	CVBSOTGZVNQANI-SNAWJCMRSA-N	136.217	2.644	0	50	AFAA	in-vitro
Clc1cc(Cl)c2cccnc2n1	35269719	CCQHBZIXZFQYSO-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Oc1ccc(C2=CCCC2)cc1	39271520	SIJBXNWCQYSYLK-UHFFFAOYSA-N	160.216	2.960	0	50	AFAA	
CC(=O)O[C@]1(C)C=C[C@H]2C[C@H]1C2(C)C	101141907	LOEQWAGKFSLDQD-JBLDHEPKSA-N	194.274	2.540	0	50	AFAA	
CC(=O)c1cc(C)ccc1OB(F)F	169805607	RGXNXYHVYNFITG-UHFFFAOYSA-N	197.977	2.500	0	50	AFAA	
CSc1ccccc1F	404215	AYTSELVZWGHUEE-UHFFFAOYSA-N	142.198	2.548	0	50	AFAA	in-vitro
CC(C)COc1ccc(C=O)cc1	1695179	PWASYRSZCSTUIW-UHFFFAOYSA-N	178.231	2.534	0	50	AFAA	biogenic,in-vitro
O=C1CCCc2c(Cl)cccc21	16083123	KCJYJBGXUCXUPC-UHFFFAOYSA-N	180.634	2.859	0	50	AFAA	
CC(C)(C)c1ccc2oc(N)nc2c1	20136400	DQUOOHJLHOWIHQ-UHFFFAOYSA-N	190.246	2.708	0	50	AFAA	in-vitro
CC(C)c1nc2ccc(N)cc2o1	31899400	MBIXKAOXWLUAFN-UHFFFAOYSA-N	176.219	2.533	0	50	AFAA	
CCOC(=O)c1ccc(C)cc1Cl	34301912	SOAVDJBEPVQOMX-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	
COc1ccc2cc(C)cc(C)c2n1	65337484	OOJIMLXKNINTPP-UHFFFAOYSA-N	187.242	2.860	0	50	AFAA	in-vitro
CC(C)n1cnc2ccc(F)c(F)c21	74937774	DHZCGWZHWVIVAL-UHFFFAOYSA-N	196.200	2.895	0	50	AFAA	in-vitro
Cc1cccc2c1OC(C)(C)CC2=O	82390471	ODHQKHRCZCLOBX-UHFFFAOYSA-N	190.242	2.739	0	50	AFAA	
CC[C@H]1CCC(=O)[C@@H](C(=O)C(C)C)C1	112750719	GJVBIVPYTHUMRU-UWVGGRQHSA-N	196.290	2.607	0	50	AFAA	
COc1ccc(C(C)(C)C)cc1	1591825	MCUPBIBNSTXCPQ-UHFFFAOYSA-N	164.248	2.993	0	50	AFAA	
CC[C@@H](C)NCc1ccccc1	1671646	CVBZQAJYUZEPMC-SNVBAGLBSA-N	163.264	2.575	0	50	AFAA	in-vitro
Nc1cc(Cl)c(F)c(Cl)c1	1841073	NKTZSKQMAITPBQ-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
Cc1cc2ccccc2cc1O	5765278	MYRXDLASSYFCAC-UHFFFAOYSA-N	158.200	2.854	0	50	AFAA	in-vitro
Clc1cc2ccccc2cn1	12958082	CPCMFADZMOYDSZ-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
Nc1c(Cl)ccc(Cl)c1F	38529967	QNMHNBIMWNQSAL-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	
Cc1c(Cl)[nH]c2ncccc12	66354309	ACPYFEOHCDNPLJ-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
O=C(O)[C@@H]1CCC[C@H]2CCCC[C@H]21	113011881	MLYJAHYIPOXSRR-OPRDCNLKSA-N	182.263	2.678	0	50	AFAA	in-vitro
CC1(C)CC(=O)c2cccc(F)c2O1	2518273	AZYHMVLQDDDWCY-UHFFFAOYSA-N	194.205	2.570	0	50	AFAA	
c1ccc(CNCc2ccoc2)cc1	35572355	HYVHSMSLCFIRFA-UHFFFAOYSA-N	187.242	2.569	0	50	AFAA	in-vitro
Oc1c(Cl)ccc(Cl)c1F	38529765	BBXJSLMPYFSGER-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	
FC(F)c1ccncc1Cl	73641057	UZRBGKNPGFNLDR-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	
Fc1cccc(F)c1Br	409194	HRZTZLCMURHWFY-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	
O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1	1672313	JZYXJKBNUJJIKU-DTWKUNHWSA-N	196.633	2.528	0	50	AFAA	in-vitro
Nc1cccc(-c2ccccc2)c1	1746590	MUNOBADFTHUUFG-UHFFFAOYSA-N	169.227	2.936	0	50	AFAA	in-vitro
Oc1nc(Cl)c(Cl)cc1Cl	2033904	WCYYAQFQZQEUEN-UHFFFAOYSA-N	198.436	2.747	0	50	AFAA	endogenous,in-man
Cc1cc(Cl)cc2sc(N)nc12	2455737	DBZBJLJYSYHKJO-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	in-vitro
Clc1ncc(-c2ccccc2)cn1	2523020	JJNIWMPNOFGQEA-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
Fc1cc(F)c(F)c(Cl)c1	2545234	DDJWCEIHPFJKRI-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	in-vitro
CCCC[C@H](NC)c1cccnc1	19091687	GBQPHDRKFIHLMD-NSHDSACASA-N	178.279	2.532	0	50	AFAA	in-vitro
CCc1ccc2c(c1)CCCN2	19948201	OHTXICHWXMUWMI-UHFFFAOYSA-N	161.248	2.607	0	50	AFAA	
FC(F)(F)Oc1ccc(Cl)nc1	82162596	PONLSAHALFQCNY-UHFFFAOYSA-N	197.543	2.634	0	50	AFAA	in-vitro
CC1(C)CC(C(=O)O)CC(C)(C)C1	114705012	VQGYCTRDKSTGJU-UHFFFAOYSA-N	184.279	2.924	0	50	AFAA	
N[C@H]1c2ccccc2C2CCC1CC2	1857783462	QNZCWOHUTNUQAS-SRHKJQAYSA-N	187.286	2.974	0	50	AFAA	
Clc1cccc(C[C@@H]2CCCN2)c1	2582588	QUAHLSVNDCUURH-NSHDSACASA-N	195.693	2.635	0	50	AFAA	in-vitro
CCOC(OCC)[C@@H]1CC=CCC1	4567054	FQTUPNIDBICDHE-SNVBAGLBSA-N	184.279	2.742	0	50	AFAA	
CC(C)Oc1ccc(F)cc1	41393099	CQNOLDRFHJLOPA-UHFFFAOYSA-N	154.184	2.613	0	50	AFAA	in-vitro
CCC[C@]1(NCC)C[C@H]2CC[C@H]1C2	102191060	LOCDRJVACZRMNN-SRVKXCTJSA-N	181.323	2.955	0	50	AFAA	
CCCOc1cc(O)ccc1Cl	238257903	FWIQEFKUTVODTB-UHFFFAOYSA-N	186.638	2.834	0	50	AFAA	
CC1=NC(C)(C)Cc2ccccc21	1808707	HFNOAVXTUXLYNM-UHFFFAOYSA-N	173.259	2.830	0	50	AFAA	
CC(C)C[C@H](O)C1CCCCC1	3070134	CQTNIPYUFMHSCO-NSHDSACASA-N	170.296	2.974	0	50	AFAA	
CC[C@H](c1ccccc1)[C@H](C)O	3137219	LHAADWIWLYETCI-ONGXEEELSA-N	164.248	2.561	0	50	AFAA	
Cc1cc2cc(Cl)ccc2nc1N	32099229	VHUGVEXJEVUWSZ-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
Cc1cccn1C(=O)OC(C)(C)C	4208940	MBZIHXCIAUZYPC-UHFFFAOYSA-N	181.235	2.580	0	50	AFAA	in-vitro
CCOC1=CC(=N)CC(C)(C)C1	5285456	SEQJHGPDUXYADM-UHFFFAOYSA-N	167.252	2.747	0	50	AFAA	
Nc1ccc(C2CCCC2)cc1	5331395	BKMMERYBDMQMFJ-UHFFFAOYSA-N	161.248	2.926	0	50	AFAA	in-vitro
CCCCNCc1ccccc1OC	7261738	QNRGPPFYKDTUIQ-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	in-vitro
CC[C@@H](C)N1CCC(C)CC1	15442183	ILNCSBVBXKVVDN-SNVBAGLBSA-N	155.285	2.517	0	50	AFAA	
Cc1cc(C=O)ccc1OC(C)C	40571726	KZJHTRBYWPKCCX-UHFFFAOYSA-N	178.231	2.595	0	50	AFAA	in-vitro
CCCCC[C@H]1C[C@H]1C(=O)OCC	45027707	JQQVLEPYZJRJBZ-VHSXEESVSA-N	184.279	2.766	0	50	AFAA	
Fc1ncccc1-c1cccs1	95495986	UJSHMURIBVPKAG-UHFFFAOYSA-N	179.219	2.949	0	50	AFAA	
CC(C)(C)c1cc(C(=O)O)cs1	149115188	VXLLMZNSRYTRMH-UHFFFAOYSA-N	184.260	2.744	0	50	AFAA	
C[Si](C)(C)[C@H]1CCCC[C@H]1O	169828533	FVZWRQLLXORVQJ-BDAKNGLRSA-N	172.344	2.630	0	50	AFAA	
C[C@@]12[C@@H]3[C@@H]4[C@@H]5CC[C@H]3[C@H]1[C@@H]5[C@@]42C	253595644	GVVGLLGORXOTIX-DJDLSKLQSA-N	160.260	2.544	0	50	AFAA	
CCc1ccc(-n2cccc2C=O)cc1	2582738	YOPKNOWVIZVJRR-UHFFFAOYSA-N	199.253	2.852	0	50	AFAA	in-vitro
CCc1nc2ccccc2c(N)c1C	4964294	SSFBPJZCBDRHJF-UHFFFAOYSA-N	186.258	2.688	0	50	AFAA	
CC[C@@H](CC(=O)O)c1ccc(C)cc1	11628766	KPEUQALJJUQYKQ-JTQLQIEISA-N	192.258	2.963	0	50	AFAA	in-vitro
COCc1ccc(C(F)(F)F)cc1	33835550	VSEBVHPRKPUKQD-UHFFFAOYSA-N	190.164	2.852	0	50	AFAA	in-vitro
C=C[Si](C)(CC)CC	169744955	BAVNDESSHRPRRF-UHFFFAOYSA-N	128.291	2.830	0	50	AFAA	
Cc1ccc2c(C=O)c(C)[nH]c2c1	1304645	UFUMCYGCXHWNOK-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	in-vitro
CCCCC(=O)[C@@H]1CCOC(C)(C)C1	1816345	QOVLSWDUISPJLL-SNVBAGLBSA-N	198.306	2.951	0	50	AFAA	in-vitro
CCCn1cc(C=O)c2ccccc21	4245454	YVQNEXSVVNEUGR-UHFFFAOYSA-N	187.242	2.864	0	50	AFAA	in-vitro
CC[C@]12[C@@H](C)[C@H]1C2(C)C	253592032	MWNNOABXDFJZFF-ZKWXMUAHSA-N	124.227	2.689	0	50	AFAA	
Cc1ccc(S[C@H](C)C(=O)O)cc1	572049	QZQJNDLCXSAWEN-MRVPVSSYSA-N	196.271	2.560	0	50	AFAA	in-vitro
CC(C)Oc1ccc(C=O)cc1Cl	2597463	QRNHTYNFCASAAF-UHFFFAOYSA-N	198.649	2.940	0	50	AFAA	
CCOC(=O)/C=C(/C)c1ccccc1	15776086	BSXHSWOMMFBMLL-KTKRTIGZSA-N	190.242	2.653	0	50	AFAA	
O=C(O)c1cc2ccccc2cc1F	147232119	VDXLBIXGGFGMRQ-UHFFFAOYSA-N	190.173	2.677	0	50	AFAA	
CCS[C@H]1CC(=O)CC[C@@H]1CC	725361688	NFGFXNIHPHMWGY-WPRPVWTQSA-N	186.320	2.887	0	50	AFAA	
Cc1cscc1-c1nn(C)cc1C	1875283675	ZUBIJGXBCFQJGV-UHFFFAOYSA-N	192.287	2.765	0	50	AFAA	
CCC(=O)c1cc(F)c(F)c(F)c1	2575056	VKEOHMCVBFCMSU-UHFFFAOYSA-N	188.148	2.697	0	50	AFAA	in-vitro
Cc1cc(C)c(Cl)c(C(=O)O)c1	36532840	YSGVTFBEPPAAAD-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	in-vitro
CNc1ccc(F)c(C(F)(F)F)c1	36533415	PIRDWQBTHFZINC-UHFFFAOYSA-N	193.143	2.886	0	50	AFAA	in-vitro
C/C=C/C=C/[C@H](O)Cc1ccccc1	39303950	YHPLTTZRAFLXQD-UMAIXTMJSA-N	188.270	2.722	0	50	AFAA	
Nc1ccc(Cl)c(C(F)F)c1	143674226	RYIPCUZDQJTFNB-UHFFFAOYSA-N	177.581	2.860	0	50	AFAA	
F[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(F)C3	3121403	ZFOWGCVSVBFAMK-IUPLNGJJSA-N	172.218	2.873	0	50	AFAA	
N[C@@H]1CC=C(c2ccccc2)CC1	33755328	FNYUULMCDRLBIY-GFCCVEGCSA-N	173.259	2.581	0	50	AFAA	in-vitro
C[C@@H]1CCc2ccccc2[C@H]1N(C)C	96027063	AFYUWGRTECDOMU-MFKMUULPSA-N	189.302	2.872	0	50	AFAA	
Oc1cc(Cl)cc(N2CCCC2)c1	145622106	DXPZRWVOTADESN-UHFFFAOYSA-N	197.665	2.646	0	50	AFAA	
CC(C)CC1(CC(C)C)CCNC1=O	601012432	IJFPDPXQTHQEHN-UHFFFAOYSA-N	197.322	2.585	0	50	AFAA	
CCCO[C@@H]1CC(=O)CCC1(C)C	725362184	QICOAMUGDYYGDJ-SNVBAGLBSA-N	184.279	2.561	0	50	AFAA	
C=CC(=O)N[C@H](C)[C@H]1CCCC[C@@H]1C	952884538	IIHOFNGSUOIWPA-AXFHLTTASA-N	195.306	2.503	0	50	AFAA	
C[C@H]1CCCC[C@@H]1NCc1ccco1	293042	NBHGOQKKOCVQLI-JQWIXIFHSA-N	193.290	2.948	0	50	AFAA	
C[C@H](NCc1ccccc1)C1CC1	1509830	IAFIYTMWMGDDQD-JTQLQIEISA-N	175.275	2.575	0	50	AFAA	in-vitro
CC(C)CCNCCC(C)C	1693365	SPVVMXMTSODFPU-UHFFFAOYSA-N	157.301	2.668	0	50	AFAA	
COc1ccccc1[C@@H]1CCCCN1	2577421	ZZBFEVGWWXDHPT-NSHDSACASA-N	191.274	2.510	0	50	AFAA	in-vitro
Nc1cc(Cl)cc(C(F)(F)F)c1	2583915	OVENUGPMQDFGLE-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
CC[C@@H](C(=O)O)C1=CCCCC1	4578897	IXVMRSOUDHXLMU-SECBINFHSA-N	168.236	2.598	0	50	AFAA	in-vitro
COc1cc2c(cc1OC)CCCC2	4799374	GBWUUKKRSGIUKN-UHFFFAOYSA-N	192.258	2.583	0	50	AFAA	
O[C@@H]1CC[C@@]23C=C[C@@]2(CCCC3)C1	45027848	QFYIUKGKAKXHIP-WOPDTQHZSA-N	178.275	2.648	0	50	AFAA	
CCOc1ccc(S)cc1F	71792136	FHTNZFITGQQIGU-UHFFFAOYSA-N	172.224	2.513	0	50	AFAA	
O=Cc1c(Cl)cccc1Cl	148002	DMIYKWPEFRFTPY-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	in-vitro
OCC(c1ccccc1)c1ccccc1	1679976	NYLOEXLAXYHOHH-UHFFFAOYSA-N	198.265	2.811	0	50	AFAA	in-vitro
C=Cc1cc(F)c(F)c(F)c1	59087046	SBZYGHMGBOZTOU-UHFFFAOYSA-N	158.122	2.747	0	50	AFAA	in-vitro
C[C@@H](O)c1cc(Cl)ccc1F	72283927	JVLFRWYYFHKPPT-RXMQYKEDSA-N	174.602	2.532	0	50	AFAA	in-vitro
COc1cccc(Cl)c1C(C)=O	91302182	BTNKHLHHSHJZHD-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
CCOc1ccc(F)c(O)c1Cl	261493897	LOSUXHGHMIOAJX-UHFFFAOYSA-N	190.601	2.583	0	50	AFAA	
Cc1ccc(Nc2cc(C)ncn2)cc1	390261	UOTKJOHTPXGQCE-UHFFFAOYSA-N	199.257	2.837	0	50	AFAA	
CCCSCC(C)C	1606255	YZCUJPLKGSDCFP-UHFFFAOYSA-N	132.272	2.786	0	50	AFAA	
O=C(O)c1cccc(-c2ccco2)c1	2584065	RQVVFGRDMHDHNI-UHFFFAOYSA-N	188.182	2.645	0	50	AFAA	in-vitro
Cc1ccc2c(C=O)c(C)n(C)c2c1	4384209	YBGXUYISVFDXIF-UHFFFAOYSA-N	187.242	2.608	0	50	AFAA	in-vitro
Oc1cc(Cl)cc2cccnc12	13222980	YFKDOLPRGYKULB-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
CCNc1ccc(C)c(C)c1	19772185	QEMSZFCUTKHUMD-UHFFFAOYSA-N	149.237	2.735	0	50	AFAA	
CCCOc1ccc(CNCC)cc1	20084515	VBNVYGIVTDPKFT-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	
C[C@@]12CC=CC[C@]1(C)C2	60312469	DKXJATMXWODFGX-DTORHVGOSA-N	122.211	2.753	0	50	AFAA	
CN[C@@]12C[C@@H]3C[C@@](C)(C[C@@](C)(C3)C1)C2	101315751	FQPYRWAIWQNTFQ-WNGYAQOMSA-N	193.334	2.955	0	50	AFAA	
CC(C)Oc1cc(F)cc(F)c1	148683697	NZJBBOZQUNQHHD-UHFFFAOYSA-N	172.174	2.752	0	50	AFAA	in-vitro
NCC1(c2ccc(F)cc2)CCCC1	6660648	CFJIWRVURZRCAP-UHFFFAOYSA-N	193.265	2.596	0	50	AFAA	in-vitro
Cc1c(F)ccc2cc[nH]c12	14985846	NWXBSWUAWHBOSL-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
CCC[C@@H]1OCCN1c1ccccc1	71773917	PFZOWXNRQQACQJ-LBPRGKRZSA-N	191.274	2.649	0	50	AFAA	
CCCCOc1cc(C=O)ccc1F	95732284	RGRRAQLFZSNOFA-UHFFFAOYSA-N	196.221	2.817	0	50	AFAA	
C=C(C)c1ccc(Br)nc1	141957449	TUVPZXKIBHJGEV-UHFFFAOYSA-N	198.063	2.877	0	50	AFAA	
NC[C@@H]1CCCC[C@@H]1CC(F)(F)F	1857787389	KPNUUCUIWKTEAD-SFYZADRCSA-N	195.228	2.704	0	50	AFAA	
CC[C@@H]1OC[C@H](c2ccccc2)O1	402191	YKGKRDIKDNYZNF-GHMZBOCLSA-N	178.231	2.511	0	50	AFAA	
CC[C@H](C)Oc1ccc(C(=O)O)cc1	489619	LCMFDJQAHNDLEI-QMMMGPOBSA-N	194.230	2.562	0	50	AFAA	biogenic,in-vitro
C/C=C(\C)C(C)C	1699526	PPBWEVVDSRKEIK-FNORWQNLSA-N	98.189	2.609	0	50	AFAA	in-vitro
C(=C/c1cccnc1)\c1ccncc1	13208882	LELJBILQTLAIMQ-ONEGZZNKSA-N	182.226	2.647	0	50	AFAA	in-vitro
CC[C@@H](C)C(=O)OCCC(C)C	14590585	VGIRHYHLQKDEPP-SECBINFHSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
CC[C@H](C)C(=O)OCCC(C)C	14590586	VGIRHYHLQKDEPP-VIFPVBQESA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
Clc1ccc2cnccc2c1	16697435	NCJNOOHAQSFEJN-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
Fc1cnc(Cl)c(Cl)c1	39351845	YIYIQENCPIISLL-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
C1=C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	98177029	HANKSFAYJLDDKP-QCLAVDOMSA-N	134.222	2.609	0	50	AFAA	
CC(C)Cc1cccc(C=O)c1F	238174147	FPJRFXXEORTMTP-UHFFFAOYSA-N	180.222	2.837	0	50	AFAA	
C[C@@H](C(=O)O)[C@@H](C)c1ccccc1	397795	NRYIIIVJCVRSSH-RKDXNWHRSA-N	178.231	2.511	0	50	AFAA	
Clc1cccc(-c2ccn[nH]2)c1	15020424	HSZSUEDJQQWSHX-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	in-vitro
C(#C[C@H]1O[C@H]1c1ccccc1)C1CC1	32224439	FLOWRBKNMRHFGC-OLZOCXBDSA-N	184.238	2.540	0	50	AFAA	
FC(F)c1cccnc1Cl	59895633	JRPYBEZWPIZUBP-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	in-vitro
Cc1cc(Cl)nc([C@H]2CC2(C)C)n1	235859407	CPHDHSGJXXTRNO-SSDOTTSWSA-N	196.681	2.952	0	50	AFAA	
OCc1cc(Cl)c(Cl)cc1F	263623799	KVLRSOWVIXGQBB-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	
c1cc2c(c(-c3cn[nH]c3)c1)CCCC2	1240242223	LJUGHLHGSMUYGM-UHFFFAOYSA-N	198.269	2.956	0	50	AFAA	
Cc1ccccc1C(=O)OC(C)(C)C	1670483	OTTAPBBGMIZOPJ-UHFFFAOYSA-N	192.258	2.950	0	50	AFAA	
CCN(CC)C1CCCCC1	1680839	CIXSDMKDSYXUMJ-UHFFFAOYSA-N	155.285	2.661	0	50	AFAA	
CCCCC(=O)CC(C)C	2564083	ICSKJDZASFIJQK-UHFFFAOYSA-N	142.242	2.792	0	50	AFAA	
OCc1cc(Cl)ccc1C(F)F	213657189	AYRIDSSFGOWSAQ-UHFFFAOYSA-N	192.592	2.770	0	50	AFAA	
CC[C@H](C)[C@@](C)(O)[C@H](C)CC	245305044	HTUFXQFRZKIOBH-MYJAWHEDSA-N	158.285	2.830	0	50	AFAA	
C[C@H](C(=O)O)[C@H](C)c1ccccc1	397798	NRYIIIVJCVRSSH-IUCAKERBSA-N	178.231	2.511	0	50	AFAA	
Clc1cc2[nH]ccc2c(Cl)n1	6599353	ZTBYPLYMOIIANS-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
C[C@@H]1C[C@@H](C)N(C)C(C)(C)C1	59950419	YKINCRKHRQMSIT-RKDXNWHRSA-N	155.285	2.515	0	50	AFAA	
CCOC(=O)c1cc(C)ccc1Cl	95916012	PMODZEYGPFPRKO-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	
CCc1ccc2ccccc2c1CN	148517978	WMTOGUQJUMZUNO-UHFFFAOYSA-N	185.270	2.861	0	50	AFAA	
COC(=O)CC1C[C@@H](C)C[C@H](C)C1	685951635	XOLRUJPRQJRGCH-IUCAKERBSA-N	184.279	2.622	0	50	AFAA	
Oc1ccc(Cl)cc1Cl	388057	HFZWRUODUSTPEG-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	endogenous,in-man
CC(C)OC(OC(C)C)OC(C)C	391828	FPIVAWNGRDHRSQ-UHFFFAOYSA-N	190.283	2.545	0	50	AFAA	
ClC1(Cl)[C@H]2C=CC=CC[C@H]21	1669194	LKESAMUKDSQRSS-NKWVEPMBSA-N	175.058	2.922	0	50	AFAA	
COc1cc(N)ccc1-c1ccccc1	2557136	HARIVKURFQYWBH-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
NCc1ccc(-c2ccc(F)cc2)o1	11730398	RPFSMJZOIYNWBT-UHFFFAOYSA-N	191.205	2.544	0	50	AFAA	
CCc1ccc(C(=O)OC)c(CC)c1	114206166	DWBNOJJRJJVENF-UHFFFAOYSA-N	192.258	2.598	0	50	AFAA	in-vitro
CC(C)c1ccc(F)cc1CC(=O)O	144688099	KZDUGBFJPFSJST-UHFFFAOYSA-N	196.221	2.576	0	50	AFAA	
CC1(C)CNC[C@H]1c1ccc(F)cc1	219381815	NDLNFNAWWBVGLX-NSHDSACASA-N	193.265	2.539	0	50	AFAA	
FC(F)(F)c1cccc(Cl)n1	153257	ADVQMCQMDHBTHJ-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	
CCCCC1CCC(O)CC1	2379581	NUANGSLQWFBVEH-UHFFFAOYSA-N	156.269	2.728	0	50	AFAA	in-vitro
C1CCC([C@@H]2CCCCN2)CC1	2526855	DNXQKSGKSCAEIY-NSHDSACASA-N	167.296	2.709	0	50	AFAA	in-vitro
CC[C@H](N)c1ccc(C)c(C)c1	4298907	WCTLOIPMQALXLC-NSHDSACASA-N	163.264	2.713	0	50	AFAA	in-vitro
Clc1ncc(-c2ccccc2)o1	21987347	RQAIEHDXUZPMBJ-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
C[C@H]1CCc2ccccc2NC1	219351132	PWNQHRYJEUOAID-VIFPVBQESA-N	161.248	2.681	0	50	AFAA	
FC(F)(F)Oc1ccc(S)cc1	167114	JHVNSRJPBXPZJU-UHFFFAOYSA-N	194.177	2.874	0	50	AFAA	in-vitro
CCC(=O)c1ccccc1C	1657481	VQHKICGSBBPFFJ-UHFFFAOYSA-N	148.205	2.588	0	50	AFAA	in-vitro
Cc1cc2nc(Cl)[nH]c2cc1C	1711741	LTWREDHXPZYJOA-UHFFFAOYSA-N	180.638	2.833	0	50	AFAA	
CCC[C@](C)(O)C(C)(C)C	2508040	DHNHHYWBZNQHGN-VIFPVBQESA-N	144.258	2.584	0	50	AFAA	
CCC(=O)c1cccc(F)c1F	2600070	YJTONCLNMFGPAE-UHFFFAOYSA-N	170.158	2.558	0	50	AFAA	
CC(C)Oc1cccc(Cl)n1	31776904	KDBNSRRLAJSKEF-UHFFFAOYSA-N	171.627	2.522	0	50	AFAA	in-vitro
CC(C)(C)c1cccc(C(=O)O)c1	1599877	PWEJHEZAHNQSHP-UHFFFAOYSA-N	178.231	2.682	0	50	AFAA	in-vitro
CC(C)(O)c1ccc(Cl)cc1	1852622	JQZCRSDZIWKYBF-UHFFFAOYSA-N	170.639	2.567	0	50	AFAA	in-vitro
Cc1cccc([C@H]2CCCCN2)c1	3734459	YKFXSWPGGIAPSM-GFCCVEGCSA-N	175.275	2.810	0	50	AFAA	in-vitro
Fc1ccc(Cl)c(S)c1	36533015	WSEXNJRRBCNZOC-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
ClC(Cl)(Cl)c1cccnc1	39328255	QMDKBCLEIGIEBO-UHFFFAOYSA-N	196.464	2.908	0	50	AFAA	
Cc1cc(CN)cc(Cl)c1Cl	263624408	QEMXMSKCBFKDBE-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CCC[C@@H](C)C(=O)C(C)C	2017255	MMEXTUAHJZOQKN-MRVPVSSYSA-N	142.242	2.648	0	50	AFAA	in-vitro
CC[C@@H]1CNc2cc(C)ccc2O1	19769960	PDPZENUKJADJEN-SECBINFHSA-N	177.247	2.578	0	50	AFAA	
c1ccc(COc2ccncc2)cc1	21982546	WBCDUONHBLSZED-UHFFFAOYSA-N	185.226	2.661	0	50	AFAA	
CCOC(=O)C1=C[C@H](C(C)C)CC1	34408354	UNZDJDZBIPINLI-SECBINFHSA-N	182.263	2.542	0	50	AFAA	
C[C@H]1c2ccccc2N[C@@H]1C	1691002	NNPSOAOENINXMR-HTQZYQBOSA-N	147.221	2.604	0	50	AFAA	
NCc1ccc(Oc2ccccc2)cc1	2574345	CCAZAGUSBMVSAR-UHFFFAOYSA-N	199.253	2.938	0	50	AFAA	in-vitro
CC1=CC[C@@](O)(C(C)C)CC1	4262096	WRYLYDPHFGVWKC-JTQLQIEISA-N	154.253	2.504	0	50	AFAA	endogenous,investigational
O=C(O)C[C@H]1CCCc2ccccc21	20259984	JMLRZDXOJMFVPB-SNVBAGLBSA-N	190.242	2.581	0	50	AFAA	in-vitro
C[C@@H](N)c1cccc(-c2cccnc2)c1	38069885	ROJQHZMDTOFIRK-SNVBAGLBSA-N	198.269	2.768	0	50	AFAA	
Cc1cc2cccnc2c(Cl)n1	199808563	IAFZDYUOEGQBKT-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	
c1coc(CNCc2cccs2)c1	807149	ZIBXJYYJXSSFBJ-UHFFFAOYSA-N	193.271	2.631	0	50	AFAA	in-vitro
Fc1ccc([C@@H]2CCCCN2)cc1	2577401	IAQQDIGGISSSQO-NSHDSACASA-N	179.238	2.640	0	50	AFAA	in-vitro
O=C(O)c1csc2ccc(F)cc12	35323024	ZXOZGDMHUJRJRR-UHFFFAOYSA-N	196.202	2.739	0	50	AFAA	in-vitro
Cc1ccc(-c2cncc(C=O)c2)cc1	35630024	ANPGUJZUWRYNKV-UHFFFAOYSA-N	197.237	2.870	0	50	AFAA	in-vitro
COC(=O)c1cc(C(C)(C)C)oc1C	145665384	XRTJMZZXZGTENJ-UHFFFAOYSA-N	196.246	2.672	0	50	AFAA	
C[C@H]1CCC(=O)c2sccc21	238853863	LKGDFFCKTOFWNX-LURJTMIESA-N	166.245	2.828	0	50	AFAA	
CCN1C=CC=C/C1=C/C=C1/C=CN=C1	334159016	HDPRKTARSDWOPC-QXFGSWAMSA-N	198.269	2.800	0	50	AFAA	
C=CC(=O)N[C@H]1CCC(C)(C)C[C@H]1C	1336702679	SFSODBMHCVHKQL-ZJUUUORDSA-N	195.306	2.503	0	50	AFAA	
C[C@H](N)C12CC3CC(CC(C3)C1)C2	3831429	UBCHPRBFMUDMNC-JKJWBTBISA-N	179.307	2.550	0	50	AFAA	fda
Cc1cnc(Cl)c(Cl)c1	15442492	YZZGJHDTYZOSIH-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
CCCOc1cc(N)ccc1Cl	39329497	QZJPSGHYWQMHDD-UHFFFAOYSA-N	185.654	2.711	0	50	AFAA	
C[C@@H]1C[C@@H]1[C@@H](N)c1ccc(Cl)cc1	169617274	PAVGZCOWAYRQDC-GGVZMXCHSA-N	195.693	2.996	0	50	AFAA	in-vitro
Cc1ccc([C@@H](O)C(C)C)cc1	1233147	PKSSQQPDFFZHEU-NSHDSACASA-N	164.248	2.684	0	50	AFAA	
CCCCC/C=C\CCCO	12358858	VUNFOJWKJSYIDH-SREVYHEPSA-N	156.269	2.895	0	50	AFAA	endogenous,in-man
CCC(CC)N[C@@H]1CCCC[C@H]1OC	228133	IEQCOANFCVABQA-VXGBXAGGSA-N	199.338	2.722	0	50	AFAA	
CCC[C@@H](O)CSc1ccccc1	393286	ZFFDDNOKHMTLKY-SNVBAGLBSA-N	196.315	2.940	0	50	AFAA	
CC(=O)c1cc(Cl)ccc1F	2243375	GCAFAZLJICOINM-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	
S=c1[nH]nc(C2CCCCC2)[nH]1	13114196	WVVOQISRKUBCIG-UHFFFAOYSA-N	183.280	2.515	0	50	AFAA	
c1ccc2c(c1)[C@H]1CC[C@H]2O1	100060120	SPELXJYTVLDKGB-NXEZZACHSA-N	146.189	2.593	0	50	AFAA	
Clc1ccc2c(c1Cl)CNC2	149417830	DFSRGEFWTAGWRG-UHFFFAOYSA-N	188.057	2.597	0	50	AFAA	
C[C@@]1(c2ccccc2)CCCNCC1	224937506	XROKUYOSRDIQDC-CYBMUJFWSA-N	189.302	2.718	0	50	AFAA	in-vitro
FC(F)C(F)(F)Oc1ccccc1	163973	GRDIVJPQARIBNZ-UHFFFAOYSA-N	194.127	2.923	0	50	AFAA	in-vitro
CCOC(=O)Nc1ccccc1CC	396761	XKLMJORFBMXDFU-UHFFFAOYSA-N	193.246	2.817	0	50	AFAA	
CC[C@H](C)NC(=O)Nc1ccccc1	409031	VFOWJQYAABAIKF-VIFPVBQESA-N	192.262	2.607	0	50	AFAA	
CCc1ccc(CNCC(C)C)cc1	8337962	CRVLROUGAOPIIK-UHFFFAOYSA-N	191.318	2.995	0	50	AFAA	in-vitro
CCC(=O)C1CCCCC1	12358900	AMHOPTNGSNYSBL-UHFFFAOYSA-N	140.226	2.546	0	50	AFAA	in-vitro
Cc1cc(Cl)c(N)c(Cl)c1	33605011	HMUDNHJDRNNRIE-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	in-vitro
Cc1ccc2c(c1)CCCC2	59590950	IVIDJLLPQYHHLM-UHFFFAOYSA-N	146.233	2.874	0	50	AFAA	
O[C@]12CC[C@@H]3CC[C@H]([C@H]4CC[C@H]1C4)[C@@H]32	101052107	OUYUREZUFUPITK-DVWMECQTSA-N	192.302	2.584	0	50	AFAA	
CC(=O)c1cccc([C@]2(C)CCO2)c1	1535541723	HNFCJPGFUSZDIY-LBPRGKRZSA-N	190.242	2.525	0	50	AFAA	
CC[C@@H](c1ccccc1)[C@H](C)O	3137218	LHAADWIWLYETCI-GXSJLCMTSA-N	164.248	2.561	0	50	AFAA	
CCCNc1ccc(C)cc1C(=O)O	8703072	FSLYOLFBOWPGES-UHFFFAOYSA-N	193.246	2.515	0	50	AFAA	in-vitro
CCOc1ccc2cccc(C)c2n1	65337493	ATBOAPKGWCCESM-UHFFFAOYSA-N	187.242	2.942	0	50	AFAA	in-vitro
CSc1cnc(Cl)c(Cl)n1	95630101	QZXHEYFNVBYHRD-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	in-vitro
CC[Si](C)(CC)CCC(=O)O	195751616	NVGJOMICHLNFKX-UHFFFAOYSA-N	174.316	2.580	0	50	AFAA	
c1ccc2c(c1)[C@H]1[C@H]3[C@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@@H]41	253588711	PJIJKJXUQDQYDW-GVXBTGHUSA-N	180.250	2.619	0	50	AFAA	
CSc1cccc(CNC(C)C)c1	19088194	MRGZDDHMRUUUAD-UHFFFAOYSA-N	195.331	2.907	0	50	AFAA	in-vitro
CCCNc1cccc(OC)c1	19964182	GURDXCIVHLYCPO-UHFFFAOYSA-N	165.236	2.517	0	50	AFAA	
O=C(O)c1c[nH]c2cc(Cl)ccc12	20269204	WHQHEMBHJZAHSB-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
Cc1ccc(-c2ccc(N)nc2)cc1	22201004	KKSNKMREWHGJFJ-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	
CCc1cccc2ccncc12	27645345	CWTHRAKQUJXIFX-UHFFFAOYSA-N	157.216	2.797	0	50	AFAA	in-vitro
Oc1cnc2cccc(Cl)c2c1	83138135	RFHPGQWORGIUFZ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
Clc1ncccc1-n1cccc1	1519945	YPHURMQZAOERMW-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
CC(C)NCc1ccc(Cl)cc1	8728583	YAZQVBQICNBWOE-UHFFFAOYSA-N	183.682	2.838	0	50	AFAA	in-vitro
Nc1c(C(F)(F)F)ccc(F)c1F	15443439	JRUZXPMLPYDZBR-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	in-vitro
CC[C@@H](C)[C@H](N)c1ccccc1	19415349	PCELVXFUVRHMRO-KOLCDFICSA-N	163.264	2.733	0	50	AFAA	
CC(C)(C)C(=O)NCC1CCCCC1	40161653	BPUXMRCTHGHLRL-UHFFFAOYSA-N	197.322	2.729	0	50	AFAA	
Cc1cc(C(F)(F)F)ccc1CO	66322940	IBSJPFGWKAEPGE-UHFFFAOYSA-N	190.164	2.506	0	50	AFAA	in-vitro
CCOC(=O)c1cc(C)cc(CC)c1	67802577	XKVMDQRYNXEZEC-UHFFFAOYSA-N	192.258	2.734	0	50	AFAA	
C1=C[C@H]2CC[C@H]1[C@@H]1CSC[C@@H]12	100971917	JXDOOALAVGXVII-AATLWQCWSA-N	166.289	2.562	0	50	AFAA	
Cc1nc(-c2ccc(O)cc2)cs1	310338	HOAYTTLLVORNLA-UHFFFAOYSA-N	191.255	2.824	0	50	AFAA	in-vitro
CC[C@H](N)c1cccc(Cl)c1	13330579	PLIWCUPYMOIFAV-VIFPVBQESA-N	169.655	2.750	0	50	AFAA	in-vitro
CC(C)C[C@@]1(N)C[C@H]1c1ccccc1	213435036	LGXJMNAMWSFAQV-QWHCGFSZSA-N	189.302	2.918	0	50	AFAA	
Cc1cc(F)c(F)c(Cl)c1	238525180	WKPKEPXAOFMGCJ-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
OCc1ccc(-c2cccs2)s1	158798	PUWTXRUXHPHFSQ-UHFFFAOYSA-N	196.296	2.969	0	50	AFAA	in-vitro
CCCS[C@@H](C)CC	2166560	ZGVPENKHDNEGTK-ZETCQYMHSA-N	132.272	2.928	0	50	AFAA	
CC(C)c1ccc([C@H](C)N)cc1	3394484	UHAQMLODFYUKOM-VIFPVBQESA-N	163.264	2.830	0	50	AFAA	in-vitro
C[C@H]1Cc2ccc(Cl)cc2C1=O	39273837	GVWWIBFTRLTHMY-LURJTMIESA-N	180.634	2.715	0	50	AFAA	
Cc1ccc(S)c(Cl)c1	59466999	NOLVGFCNAIAJNR-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
Fc1ccccc1CC(F)(F)F	63361049	SPXLMKIFMUHCGI-UHFFFAOYSA-N	178.128	2.931	0	50	AFAA	
Nc1ccc(Cl)c(OCC2CC2)c1	69635115	HUESKYBITFJHAL-UHFFFAOYSA-N	197.665	2.711	0	50	AFAA	
[C-]#[N+]c1ccc(OCC)cc1	95698125	IHWIBHZFLANVOR-UHFFFAOYSA-N	147.177	2.636	0	50	AFAA	in-vitro
C[C@@H]1CCCN[C@H]1C1CCCCC1	219602644	QEZQLEMVHFECLZ-ZYHUDNBSSA-N	181.323	2.955	0	50	AFAA	
O=C1CC[C@H](c2ccccc2)C[C@H]1F	536953376	HPOVRZUAAURWKO-WDEREUQCSA-N	192.233	2.861	0	50	AFAA	
CC(C)(C)S[C@@H]1CCC[C@H](O)C1	1857779321	DYBWEPJTDUSHKG-DTWKUNHWSA-N	188.336	2.822	0	50	AFAA	
c1ccc2c(c1)ccc1c[nH]nc12	2547552	JAAGHUBILRENEC-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	
c1cc(NC2CCCCC2)ccn1	4763893	WDRQQCOWXCWKGZ-UHFFFAOYSA-N	176.263	2.826	0	50	AFAA	
Oc1csc(-c2ccccc2)n1	8729889	CCMLIFHRMDXEBM-UHFFFAOYSA-N	177.228	2.516	0	50	AFAA	in-vitro
c1scc2c1SCCS2	38234396	HPGNGICCHXRMIP-UHFFFAOYSA-N	174.315	2.946	0	50	AFAA	
COc1cc(Cl)c(N)cc1Cl	71506035	VCMXIPGKIUDONN-UHFFFAOYSA-N	192.045	2.584	0	50	AFAA	in-vitro
CC1(C)C2CCC1(CC(=O)O)CC2	205756086	HNWAQNBCERQZJS-UHFFFAOYSA-N	182.263	2.678	0	50	AFAA	
Cc1ccc(C)c(C)c1C	1609579	UOHMMEJUHBCKEE-UHFFFAOYSA-N	134.222	2.920	0	50	AFAA	in-man
C[C@@H]1CCNc2ccccc21	5319889	OXNZWCYNCDWCJA-MRVPVSSYSA-N	147.221	2.606	0	50	AFAA	in-vitro
c1coc(CNCc2ccsc2)c1	19094119	IPWFINGMDUMRBR-UHFFFAOYSA-N	193.271	2.631	0	50	AFAA	in-vitro
CCC(=O)c1ccc(OC)c(Cl)c1	20156203	MHJXCGNRHGZATB-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	
CC(=O)Nc1c(C)cc(C)cc1C	1712903	LQWWZVZGPVVZOB-UHFFFAOYSA-N	177.247	2.570	0	50	AFAA	
COc1ccc([C@@H]2CCCCN2)cc1	2556280	PFEQGLKEECTHNQ-LBPRGKRZSA-N	191.274	2.510	0	50	AFAA	in-vitro
N[C@@H](c1ccc(Cl)cc1)C1CC1	3378490	VOLXFYJGXYAYQP-SNVBAGLBSA-N	181.666	2.750	0	50	AFAA	in-vitro
CN[C@@H](c1ccc(OC)cc1)C(C)C	5235728	OIBFSMQALQAMKJ-GFCCVEGCSA-N	193.290	2.612	0	50	AFAA	in-vitro
CC/C=C\CCOC(=O)C(C)C	14438705	OSMAJVWUIUORGC-WAYWQWQTSA-N	170.252	2.542	0	50	AFAA	endogenous,in-man
CCSc1cc(C)ccn1	32191875	TYZLDJKRYXLTSQ-UHFFFAOYSA-N	153.250	2.502	0	50	AFAA	
Fc1cc(Cl)ccc1-c1cc[nH]n1	140944496	OTXONLZETVXXII-UHFFFAOYSA-N	196.612	2.869	0	50	AFAA	
C[Si](C)(C)Nc1ccccc1	195764423	IPJPAQIHUIKFLV-UHFFFAOYSA-N	165.312	2.933	0	50	AFAA	
COc1cc(Cl)c(F)cc1F	238415659	FZDCQMDEJJMLAZ-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
Oc1cc(CSC2CCC2)ccn1	603337177	VXMAECYXKXEPDZ-UHFFFAOYSA-N	195.287	2.573	0	50	AFAA	
C=CC(=O)N[C@H](C)[C@@H]1CCCC[C@H]1C	952884607	IIHOFNGSUOIWPA-GMTAPVOTSA-N	195.306	2.503	0	50	AFAA	
CCc1nc2cc(C)c(C)cc2[nH]1	393655	LAQXERCZJGYYGM-UHFFFAOYSA-N	174.247	2.742	0	50	AFAA	in-vitro
C[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2S1	4698338	SFGSZMRVJPJBAX-MRTMQBJTSA-N	184.304	2.640	0	50	AFAA	
COc1ccc2c(c1)CCCCC2=O	4962369	WLRMIOGKWITDNU-UHFFFAOYSA-N	190.242	2.604	0	50	AFAA	in-vitro
C[C@H]1CCn2c(nc3ccccc32)C1	20028304	XBZNNRROWMTSHW-VIFPVBQESA-N	186.258	2.619	0	50	AFAA	
CC(C)(C)OC(=O)N1CCCCCC1	34263193	QZBSPLNCSRGMBA-UHFFFAOYSA-N	199.294	2.798	0	50	AFAA	in-vitro
Oc1cc(F)c(Cl)c(F)c1Cl	95944430	LWMLZSHNKKTXEP-UHFFFAOYSA-N	198.983	2.977	0	50	AFAA	
OC1(c2ccccc2)CCCCC1	1589687	DTTDXHDYTWQDCS-UHFFFAOYSA-N	176.259	2.838	0	50	AFAA	in-vitro
CCC(=O)c1ccc(C)c(C)c1	2576204	CBALKMGGDUMBIJ-UHFFFAOYSA-N	162.232	2.896	0	50	AFAA	in-vitro
Cc1cnccc1Cc1ccccc1	5161476	AKEWMBWKZQYRNX-UHFFFAOYSA-N	183.254	2.981	0	50	AFAA	
COc1nc(Cl)cc2ccccc12	48523237	SNAJJTHVSPRNKF-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
COC(=O)c1cc2ccc(C)cc2o1	91301521	KLKMCBYWDLAIBA-UHFFFAOYSA-N	190.198	2.528	0	50	AFAA	in-vitro
CC[C@]1(Cc2ccccc2)CCNC1	116394230	PZMGZOYZNYSDJE-CYBMUJFWSA-N	189.302	2.619	0	50	AFAA	
CC[C@@H]1CCC(=O)C[C@H]1OC(C)C	725361402	LOZJWLLVXOGRMQ-MWLCHTKSSA-N	184.279	2.559	0	50	AFAA	
COc1ccc(Cl)c(C)c1	409932	SDGMUBWPXBSKCT-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
Cc1ccc(OC(=O)C(C)C)cc1	410090	UPPSFGGDKACIKP-UHFFFAOYSA-N	178.231	2.556	0	50	AFAA	endogenous,in-man
C1=CCCCCC=C1	8373767	RRKODOZNUZCUBN-UHFFFAOYSA-N	108.184	2.673	0	50	AFAA	
OCc1cccc(-c2ccccc2)c1	21299940	WGUZZTGZDPJWSG-UHFFFAOYSA-N	184.238	2.846	0	50	AFAA	in-vitro
CCCCc1ccc(C(N)=S)cc1	36533318	LMQJGHURUMNXOX-UHFFFAOYSA-N	193.315	2.663	0	50	AFAA	in-vitro
CC(=O)CSc1ccc(C)cc1	156253	CYDGCRNQPJVYSN-UHFFFAOYSA-N	180.272	2.676	0	50	AFAA	in-vitro
COc1ccc(Cl)c2cccnc12	39643096	YZCSDQVSXILXPK-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
CC/C=C\C(C)(C)C	72099246	JPLZSSHKQZJYTJ-SREVYHEPSA-N	112.216	2.999	0	50	AFAA	in-vitro
Oc1cnc2c(Cl)cccc2c1	83141996	HXDOLOXNQXOFKT-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCN1C=CC=CC1=CC=C1C=CN=C1	1857795447	HDPRKTARSDWOPC-UHFFFAOYSA-N	198.269	2.800	0	50	AFAA	
CC(=O)c1cccc(-n2cccc2)c1	2526678	YCPWTIWLOFQEJJ-UHFFFAOYSA-N	185.226	2.680	0	50	AFAA	
Nc1ccc(OC(F)F)c(Cl)c1	2584112	SECIIRUYYUOYEN-UHFFFAOYSA-N	193.580	2.524	0	50	AFAA	in-vitro
Cc1cc(O)c2ccccc2c1O	18120050	ZJTLZYDQJHKRMQ-UHFFFAOYSA-N	174.199	2.559	0	50	AFAA	in-man
Cc1cccc(CSCCCN)c1	21953347	YROVBQZVOWGWLG-UHFFFAOYSA-N	195.331	2.577	0	50	AFAA	in-vitro
CC(C)(C)c1cccc(F)c1O	39125784	HXSHBPODBUFXPT-UHFFFAOYSA-N	168.211	2.829	0	50	AFAA	in-vitro
FC(F)(F)COc1ccccc1	39216098	MFWASTQSJSBGNG-UHFFFAOYSA-N	176.137	2.628	0	50	AFAA	in-vitro
O=Cc1csc(-c2ccccc2)n1	158873	OLLKCCGWRITPOV-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	biogenic,in-vitro
CC1(C)CCc2cc(C=O)ccc2O1	161169	IDUKOSGEQABOGY-UHFFFAOYSA-N	190.242	2.603	0	50	AFAA	biogenic,in-vitro
Clc1ccc2ccccc2n1	262512	OFUFXTHGZWIDDB-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
C[C@H]1CCCC[C@@H]1C	1676368	KVZJLSYJROEPSQ-YUMQZZPRSA-N	112.216	2.833	0	50	AFAA	
FC(F)(F)c1ncccc1Cl	30714862	IJOSVNBGIKAARU-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	
CSc1cc(F)c(F)cc1F	38537546	XHRKZFKNYGRFIQ-UHFFFAOYSA-N	178.178	2.826	0	50	AFAA	in-vitro
O=C1CC[C@]23C=C[C@]2(CCCC3)C1	45027835	GVILNHLIQFSFQT-VXGBXAGGSA-N	176.259	2.856	0	50	AFAA	
Cc1cnc(Cl)c2[nH]ccc12	72204063	UDXLXOAPARBRHS-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Fc1ccc(N2CCCCC2)c(F)c1	74937753	DZAKQIMUXDHLRT-UHFFFAOYSA-N	197.228	2.955	0	50	AFAA	in-vitro
O=Cc1cc2sc(Cl)cc2[nH]1	1772716325	HUGPWZKQOBAUCF-UHFFFAOYSA-N	185.635	2.695	0	50	AFAA	
CC=C1CCCCC1	1699538	BPBOWYWUOUJKLO-UHFFFAOYSA-N	110.200	2.897	0	50	AFAA	
Cc1cccc(NC(C)C)c1	2171951	IGDKJXXPUDSVMV-UHFFFAOYSA-N	149.237	2.815	0	50	AFAA	in-vitro
CCCC[C@H](CC)C(=O)OCC	5822039	YXAGIRHBJJLWHW-VIFPVBQESA-N	172.268	2.766	0	50	AFAA	endogenous,in-man
O=C1CCCNc2cc(Cl)ccc21	26895406	VYAYCHCHFQVJHU-UHFFFAOYSA-N	195.649	2.728	0	50	AFAA	
c1ccc(CC[C@@H]2CCCNC2)cc1	29550594	OIBFPCCMZAPUMH-ZDUSSCGKSA-N	189.302	2.619	0	50	AFAA	in-vitro
C=Cc1cc(F)ccc1F	59796739	DSIWLDCXHHMNQL-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	in-vitro
C1CC[C@H]2C[C@H]2[C@H]2C[C@@H]2C1	71785955	RYKKPRYFAPLJIH-AATLWQCWSA-N	136.238	2.833	0	50	AFAA	
c1ccc2c(c1)[C@H]1[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]15)[C@@H]2[C@@H]34	253588900	YNJHEGQIMPXSPG-RYXDYGOJSA-N	180.250	2.619	0	50	AFAA	
Cc1ccc2ncnc(Cl)c2c1	536111	XNILKVADCMYCQT-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
CCCCNCc1ccccc1	1711250	HIPXPABRMMYVQD-UHFFFAOYSA-N	163.264	2.576	0	50	AFAA	in-vitro
Nc1cccc(SC(F)(F)F)c1	2556422	DENPAKQJZNDKEL-UHFFFAOYSA-N	193.193	2.881	0	50	AFAA	in-vitro
CC(C)(C)[C@@H]1CCCCCN1	3734855	VGMDCKSILGQMBR-VIFPVBQESA-N	155.285	2.565	0	50	AFAA	in-vitro
CC[C@@](C)(O)CCC=C(C)C	5651552	JRTBBCBDKSRRCY-SNVBAGLBSA-N	156.269	2.894	0	50	AFAA	
C[C@]12C[C@@H]3[C@@H](c4ccccc41)[C@@H]32	101051379	QNNOVYZSTZHNLJ-HKWIRBFKSA-N	156.228	2.691	0	50	AFAA	
C[Si](C)(C)[C@H](CO)c1ccccc1	195836047	CRJTTYGVPSXCRZ-LLVKDONJSA-N	194.350	2.640	0	50	AFAA	
O=C1CCCc2c1ccc(Cl)c2F	238558774	ILVMVVAGVQNEJJ-UHFFFAOYSA-N	198.624	2.998	0	50	AFAA	
O=C(O)CCCSc1ccccc1	1705357	HHZVQLOVHIDMBD-UHFFFAOYSA-N	196.271	2.644	0	50	AFAA	in-vitro
Clc1ccc2ncc(Cl)nc2c1	2580937	YNASAKVGUCRNEP-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Brc1ccc2ncoc2c1	2598024	YXVFVHLEIBLKCA-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CN(C)c1ccc(-c2ccccn2)cc1	15441441	QTBGSBRUWVUWCS-UHFFFAOYSA-N	198.269	2.815	0	50	AFAA	
CCc1ccc(S)cc1	19735107	WWQQPHUHTAZWDH-UHFFFAOYSA-N	138.235	2.538	0	50	AFAA	in-vitro
O=Cc1c[nH]c2cc(Cl)c(F)cc12	115658766	DSMXRCUWBYQGKP-UHFFFAOYSA-N	197.596	2.773	0	50	AFAA	
O=C(O)c1ccc(Cl)c2occc12	115904186	GVOZOHSZUJYIQL-UHFFFAOYSA-N	196.589	2.784	0	50	AFAA	
CCCCc1nccc2c1ccn2C	169795021	QPKWHYWTFXMQPM-UHFFFAOYSA-N	188.274	2.916	0	50	AFAA	
COc1cccc([C@H]2CCCCN2)c1	3734460	ZGWPCADYBFMCJT-GFCCVEGCSA-N	191.274	2.510	0	50	AFAA	in-vitro
CCC[C@H](C)c1sc(=N)n(C)c1C	5311022	BEPCUHGWSSMYTI-ZETCQYMHSA-N	198.335	2.778	0	50	AFAA	
CCCNCc1ccc(CC)cc1	7262375	WNAKIBVJACHNRU-UHFFFAOYSA-N	177.291	2.749	0	50	AFAA	
Clc1ccccc1C1=NCCC1	34356220	LRSMQEJORMBCBW-UHFFFAOYSA-N	179.650	2.923	0	50	AFAA	
COC1=N[C@H](C)CC(C)=CC(C)=C1	257345442	FBZDVCCTGBKFOV-SNVBAGLBSA-N	179.263	2.716	0	50	AFAA	
C[C@H](NCc1ccccc1)[C@H]1C[C@H]1C	307462487	JVXHKAJOUIRREW-MDZLAQPJSA-N	189.302	2.821	0	50	AFAA	
CC(C)Cc1ccc(CC(=O)O)cc1	1549	CYWFCPPBTWOZSF-UHFFFAOYSA-N	192.258	2.512	0	50	AFAA	in-man
CN(C)c1ccc(C=O)c2ccccc12	120255	XCQFZIFIUMBSAO-UHFFFAOYSA-N	199.253	2.718	0	50	AFAA	in-vitro
CC(C)(C)c1cc(N)c(O)c(Cl)c1	123141	PTWRZJLGVPYQLE-UHFFFAOYSA-N	199.681	2.925	0	50	AFAA	
Clc1cccc2cccnc12	1687638	RUSMDMDNFUYZTM-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
CC(C)c1ccc(CCC(=O)O)cc1	2380222	CSYAUJIRKNGPRT-UHFFFAOYSA-N	192.258	2.827	0	50	AFAA	
CCCCCC[C@@H](C)N(C)C	4576626	JXXZVUDFXQNPRZ-SNVBAGLBSA-N	157.301	2.907	0	50	AFAA	
Clc1cccc2ncccc12	35015	HJSRGOVAIOPERP-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
CCOc1ccc(F)c(Cl)c1	2567852	FBCRDQDDPKYKBM-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
O=C1CCc2cc(Cl)ccc2S1	4245146	RMOUVKMGCKTCSP-UHFFFAOYSA-N	198.674	2.905	0	50	AFAA	
Nc1ccc2ncsc2c1Cl	39235243	VZJOLXNLUGOOQR-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	
Fc1ccc(F)c2cnccc12	257968274	HYDINNNEIGYBSW-UHFFFAOYSA-N	165.142	2.513	0	50	AFAA	
C[C@@H]1CC[C@H](c2cccs2)NC1	757217569	SEJUNPUQJPZFEN-RKDXNWHRSA-N	181.304	2.809	0	50	AFAA	
CC=C1CCCC1	1699514	VONKRKBGTZDZNV-UHFFFAOYSA-N	96.173	2.507	0	50	AFAA	
CC(C)(C)NCc1ccccc1	2534748	DLSOILHAKCBARI-UHFFFAOYSA-N	163.264	2.575	0	50	AFAA	in-vitro
Cc1c(C)c(F)c(C)c(C)c1N	3121825	OTZXMVFEAZECDY-UHFFFAOYSA-N	167.227	2.642	0	50	AFAA	
C[C@@H]1C[C@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1	3882817	VWFXPROOUAWFEE-NZFPMDFQSA-N	178.275	2.648	0	50	AFAA	biogenic
Cc1nc2ccc(Cl)cc2o1	6072164	LAZJZCLGDISMLM-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	
c1ccc(CNC2CCCC2)cc1	6650870	PPVZYCGBQWWSKG-UHFFFAOYSA-N	175.275	2.719	0	50	AFAA	in-vitro
CCCCNCc1ccsc1	7261746	ULVKBQORUAAYML-UHFFFAOYSA-N	169.293	2.638	0	50	AFAA	in-vitro
Fc1csc(Br)c1	34364474	UWXVZGDRWPSION-UHFFFAOYSA-N	181.029	2.650	0	50	AFAA	in-vitro
Nc1cccc(-c2ccccc2O)c1	65339914	YRKKSSIREUNVTO-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	in-vitro
CCN1C=CC=C/C1=C/C=C1\C=CN=C1	334159015	HDPRKTARSDWOPC-FVPAAFGUSA-N	198.269	2.800	0	50	AFAA	
CCc1cccc(Cl)c1	1690565	LOXUEGMPESDGBQ-UHFFFAOYSA-N	140.613	2.902	0	50	AFAA	in-vitro
C/C=C(\C)C(=O)OCCC(C)C	2566027	ZARFDQHJMNVNLE-WEVVVXLNSA-N	170.252	2.542	0	50	AFAA	
Oc1cc(Cl)c2ncccc2c1	91692293	NSFZSTFINAEFAB-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCCC(=O)c1cc(C)ccc1O	389197	HASFZPBOEXCSEC-UHFFFAOYSA-N	178.231	2.683	0	50	AFAA	
CCOC(F)(F)[C@H](F)C(F)(F)F	2560094	DMECHFLLAQSVAD-GSVOUGTGSA-N	196.090	2.516	0	50	AFAA	in-vitro
Cc1ccc(C)c(-n2cccc2C=O)c1	2582725	RJDVUISAQSZFQI-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
CCCc1ccc(C=O)s1	4384248	LWPDFFNCKYNEOT-UHFFFAOYSA-N	154.234	2.513	0	50	AFAA	in-vitro
O=C1CCCCCCCCCC[C@H]1O	4582856	ILXGGSZKFJMVAQ-LLVKDONJSA-N	198.306	2.831	0	50	AFAA	
O=Cc1cccc2c(F)cccc12	16158727	JJFWJEXWKQDOJL-UHFFFAOYSA-N	174.174	2.791	0	50	AFAA	in-vitro
O=C1c2ccccc2[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	104292516	YNXVRVCNNLPORR-NGERZBJRSA-N	196.249	2.789	0	50	AFAA	
O=C(O)[C@@H]1C[C@H]2CCCCCC[C@@H]21	1772716985	KOPVEPGHJHGVKF-KXUCPTDWSA-N	182.263	2.678	0	50	AFAA	
CCCCNc1ccccc1C(=O)O	1926217	DHBHUGJZAZYELM-UHFFFAOYSA-N	193.246	2.597	0	50	AFAA	in-vitro
CC(C)(C)c1ccco1	2556978	BGQBONSBNSNYIO-UHFFFAOYSA-N	124.183	2.577	0	50	AFAA	
CC[C@@H](C)Cc1cnc(C)c(C)n1	32166231	QJQUDEDFDDMKGC-MRVPVSSYSA-N	178.279	2.682	0	50	AFAA	
FC1(F)[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)C1(F)F	100476087	RKBDIAMXCKXCEJ-AXMZGBSTSA-N	192.155	2.709	0	50	AFAA	
C[C@@H]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2CC1=O	242688660	VWFXPROOUAWFEE-KAMPLNKDSA-N	178.275	2.648	0	50	AFAA	biogenic
Cn1nc(-c2ccco2)cc1C(F)F	601013414	WQNNLGCEQUIVJK-UHFFFAOYSA-N	198.172	2.618	0	50	AFAA	
CC[C@H](C)CCCC(C)(C)O	2046918	WRFXXJKURVTLSY-VIFPVBQESA-N	158.285	2.974	0	50	AFAA	biogenic
Cc1ccc(C)c([C@@H](C)CC(=O)O)c1	5380007	PXKLJKBWMFHYCB-JTQLQIEISA-N	192.258	2.882	0	50	AFAA	
C[C@@H](O)c1ccc2c(c1)CCCC2	12506483	ZZAIKACKOJSLBZ-SECBINFHSA-N	176.259	2.619	0	50	AFAA	in-vitro
CC(C)Cc1ccc(C=O)s1	13533859	WWHUUTRXFJQXOB-UHFFFAOYSA-N	168.261	2.759	0	50	AFAA	in-vitro
CC(=O)c1ccc(-c2ccccc2)nc1	39204521	WVVDXJCNTSQZOO-UHFFFAOYSA-N	197.237	2.951	0	50	AFAA	
FC(F)(F)c1cnc2cc[nH]c2c1	44713062	SMLPVLYYZMPXBV-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
O=C1CCC=CCCCCC1	254290674	CTKZAJHVNKRDOI-UHFFFAOYSA-N	152.237	2.856	0	50	AFAA	in-vitro
C[C@@]1(F)CCCN(C2CCCC2)C1	336275370	JDAVFXYRNNGUES-LLVKDONJSA-N	185.286	2.753	0	50	AFAA	
CC(C)(C)C(=O)Nc1ccccc1	343127	LWJNWXYSLBGWDU-UHFFFAOYSA-N	177.247	2.671	0	50	AFAA	in-vitro
Cc1ccc(NC(=O)NC(C)C)cc1	396658	VUZFWAUPYVYJRZ-UHFFFAOYSA-N	192.262	2.525	0	50	AFAA	
Clc1ccc(-n2cccc2)nc1	1422327	YKJCJXUACDUAPM-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
CC(=O)[C@](C)(Cl)Cc1ccccc1	2170628	CPPODVZTJWUXFW-LLVKDONJSA-N	196.677	2.816	0	50	AFAA	
Cc1ccc(OCc2ccccc2)cn1	39225580	LITBZZXFIKNSSH-UHFFFAOYSA-N	199.253	2.969	0	50	AFAA	
C[Si](C)(C)n1cnc2ccccc21	196290617	XKDVXMHPDJSQCC-UHFFFAOYSA-N	190.322	2.719	0	50	AFAA	
CCOc1ccc(CC)cc1	1995289	BQBROHBMIBOPFU-UHFFFAOYSA-N	150.221	2.648	0	50	AFAA	in-vitro
Cc1ccccc1C(=O)C(F)(F)F	2378542	JHQDBQYFKARISA-UHFFFAOYSA-N	188.148	2.740	0	50	AFAA	
FC(F)(F)c1ccnc(Cl)c1	2584286	GBNPVXZNWBWNEN-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	
Cc1c[nH]c(-c2ccc(F)cc2)n1	5116347	DPUQCSPMWMEIML-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	in-vitro
CCCOc1ccc(Cl)cc1CN	11948577	ZYZSTQRIWNVQAN-UHFFFAOYSA-N	199.681	2.588	0	50	AFAA	in-vitro
COc1ccc(NCC(C)C)cc1	19964715	FYGQPDOYMGONFR-UHFFFAOYSA-N	179.263	2.763	0	50	AFAA	
Cn1ccc2cc(Cl)ccc21	71255460	UAUJZFNYIBXEDG-UHFFFAOYSA-N	165.623	2.832	0	50	AFAA	
C[C@]12[C@H]3[C@@H]4CC[C@H]5[C@@H]([C@@H]41)[C@]2(C)[C@H]53	253595646	GVVGLLGORXOTIX-OLBMDAGTSA-N	160.260	2.544	0	50	AFAA	
C1CC[C@@H]2CCC[C@H]2C1	1708018	BNRNAKTVFSZAFA-RKDXNWHRSA-N	124.227	2.977	0	50	AFAA	in-vitro
COc1ccc2oc(C(C)=O)cc2c1	2016143	DZOXPAYEAYNYMA-UHFFFAOYSA-N	190.198	2.644	0	50	AFAA	in-vitro
C[C@H]1CC[C@H](C)C(C)(C)C1=O	3074769	GVDYGYUYWPAHKB-YUMQZZPRSA-N	154.253	2.648	0	50	AFAA	
C[C@H](O)c1cc2ccccc2s1	15780860	UEPZZRRTVYYLEX-ZETCQYMHSA-N	178.256	2.955	0	50	AFAA	
CCCNC1CCCCCC1	19091347	QHZWWLYWZPCJMN-UHFFFAOYSA-N	155.285	2.709	0	50	AFAA	
Fc1ccc(-c2ccccc2)nc1	47211783	RGEJQSMOUITDED-UHFFFAOYSA-N	173.190	2.888	0	50	AFAA	in-vitro
NC[C@H]1CCCC[C@H]1CC(F)(F)F	1857787388	KPNUUCUIWKTEAD-JGVFFNPUSA-N	195.228	2.704	0	50	AFAA	
Cc1cc2nc(C)c(C)nc2cc1C	71511	MRHHHYZFDDQAQL-UHFFFAOYSA-N	186.258	2.863	0	50	AFAA	in-vitro
Oc1ccc(-c2nccs2)cc1	1718640	PXNRJZLHXKIISI-UHFFFAOYSA-N	177.228	2.516	0	50	AFAA	
NNc1cccc(-c2ccccc2)c1	2546160	GCJIZSPOWYAARI-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	in-vitro
Fc1c(C(F)F)ccnc1Cl	66323299	KXJSIJWAANCHGT-UHFFFAOYSA-N	181.544	2.812	0	50	AFAA	in-vitro
C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230118902	QRRSVXFRVNKQIF-NOOOWODRSA-N	156.228	2.717	0	50	AFAA	
[CH]1[CH][C]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C]2[CH]1	257358125	RVYBAPOIWHTZNC-DJIHRAIXSA-N	171.263	2.828	0	50	AFAA	
C[C@H]1CC[C@H](c2cccs2)NC1	757217565	SEJUNPUQJPZFEN-DTWKUNHWSA-N	181.304	2.809	0	50	AFAA	
Cc1coc(C(C)(C)C)c1C(=O)O	1857783078	NNRAUPNWVBSTOS-UHFFFAOYSA-N	182.219	2.584	0	50	AFAA	
Cc1ccc2cc(F)ccc2n1	150342	GPIARMSVZOEZCV-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
CCCNCc1ccccc1Cl	7262411	CAGPPHJSMNPKJQ-UHFFFAOYSA-N	183.682	2.840	0	50	AFAA	in-vitro
Cc1nc(-c2ccccn2)cs1	75838615	SSRDDRNVMGAKMJ-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	
Nc1ccc2c(c1)C=CCCC2	407986258	XJLTYILFBQTSQR-UHFFFAOYSA-N	159.232	2.618	0	50	AFAA	
Cc1nc(C(C)(C)C)cs1	159531	IHLQWPDUYYFCSQ-UHFFFAOYSA-N	155.266	2.749	0	50	AFAA	in-vitro
CC(C)(C)C1CCC(=O)CC1	1081255	YKFKEYKJGVSEIX-UHFFFAOYSA-N	154.253	2.792	0	50	AFAA	in-man
CC(=O)c1c(F)ccc(Cl)c1F	2381670	GZGJXQFBPXHWRR-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	in-vitro
CC(=O)Oc1cccc2ccccc12	3861780	VGKONPUVOVVNSU-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	in-vitro
COc1cccc2c(O)cccc12	20274655	WLZPYTDCBHITRF-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	in-vitro
Cc1cccc2c1OC(C)(C)C[C@H]2O	84150034	NAXIYKQZOZDDSV-SNVBAGLBSA-N	192.258	2.590	0	50	AFAA	
Cc1cccc(Br)c1C=O	91252052	VGOIJJANJVWLQO-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
CC(C)N(B(Cl)Cl)C(C)C	170171991	SQJYZIVNKOIKKX-UHFFFAOYSA-N	181.903	2.568	0	50	AFAA	
CCc1cccc(C)c1NC(=O)OC	397381	COAOLPUKHOICNM-UHFFFAOYSA-N	193.246	2.736	0	50	AFAA	
COc1ccc(-c2ccc(N)cc2)cc1	2169041	WGURSKWDHNBQAD-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
CCCCOC(=O)NC1CCCCC1	2171182	PZUOTWYXSYZLMH-UHFFFAOYSA-N	199.294	2.845	0	50	AFAA	
Nc1cccc(C(F)(F)F)c1Cl	2528371	WLXOMMTWPMQFDE-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
C[C@H](O)[C@@H](C)C1CCCCC1	3132836	PDNDYBJRFPLDPP-BDAKNGLRSA-N	156.269	2.584	0	50	AFAA	
C1CCC(C[C@@H]2CCCN2)CC1	3732278	HTQOKLUJNQCMHG-NSHDSACASA-N	167.296	2.709	0	50	AFAA	in-vitro
O=c1ccc2c(ccc3ccoc32)o1	33903696	HMUJHZNYHJMOHR-UHFFFAOYSA-N	186.166	2.539	0	50	AFAA	biogenic,in-vitro
CC[C@@H](C)C1CCC(N)CC1	85210585	PVQLHUCSNDRLDP-XNWIYYODSA-N	155.285	2.550	0	50	AFAA	
C=CC(=O)N[C@H]1CCCC[C@@H]1C(C)C	126031853	BUSYAXGVLVXIGH-MNOVXSKESA-N	195.306	2.503	0	50	AFAA	
CC[C@H]1CCC(=O)C[C@@H]1OC(C)(C)C	725361807	NTUOGYNKXAEOCL-ONGXEEELSA-N	198.306	2.949	0	50	AFAA	
C=Cc1ccc(OCC)cc1	1608928	OBRYRJYZWVLVLF-UHFFFAOYSA-N	148.205	2.728	0	50	AFAA	in-vitro
O=Cc1ccccc1-c1ccco1	2522304	BJGHSPJMFHHOCJ-UHFFFAOYSA-N	172.183	2.759	0	50	AFAA	in-vitro
Nc1cccc2c3c(oc12)CCCC3	4384376	WVRHKNJJKUUMBS-UHFFFAOYSA-N	187.242	2.894	0	50	AFAA	in-vitro
COC1=C(C)[C@H]2CC(=O)[C@H]1CC2(C)C	101054627	YBTYIYNNVHHXFR-RKDXNWHRSA-N	194.274	2.542	0	50	AFAA	
N#Cc1cc(Cl)c(Cl)c(C#N)c1	145407146	LPOPJLJHTMFDRA-UHFFFAOYSA-N	197.024	2.737	0	50	AFAA	
CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	388664	KGEKLUUHTZCSIP-SCVCMEIPSA-N	196.290	2.764	0	50	AFAA	biogenic,world
Cc1cc(Cl)nc2cc(N)ccc12	1614544	YYZYZUVHSCLRKI-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
O=Cc1ccc(-c2ccccc2)o1	2575777	BMJHNNPEPBZULA-UHFFFAOYSA-N	172.183	2.759	0	50	AFAA	in-vitro
Nc1ccc(-c2ccsc2)cc1	4245591	GYPDHLDQINBFPY-UHFFFAOYSA-N	175.256	2.997	0	50	AFAA	in-vitro
CCCC[C@H]1OC(=O)C2=C1CCC=C2	5821904	ZPIKVDODKLJKIN-LLVKDONJSA-N	192.258	2.749	0	50	AFAA	biogenic,in-vitro
Nc1nc(C2CCCCC2)cs1	16951626	JLGBFRLWPQHZAJ-UHFFFAOYSA-N	182.292	2.773	0	50	AFAA	in-vitro
CC1(C)C=CC=CC(C)(C)C1=O	39437526	LEVMANXXIOYVLL-UHFFFAOYSA-N	164.248	2.734	0	50	AFAA	
Oc1cccc(SCC2CC2)c1	128224607	VTUIFMVWQCDXGO-UHFFFAOYSA-N	180.272	2.894	0	50	AFAA	
Cc1cc(C)nc(Nc2ccccc2)n1	967734	ZLIBICFPKPWGIZ-UHFFFAOYSA-N	199.257	2.837	0	50	AFAA	endogenous,in-man
CC[C@@H]1CC[C@@H](C)C1	1699415	PQXAPVOKLYINEI-HTQZYQBOSA-N	112.216	2.833	0	50	AFAA	
O=Cc1ccc(Oc2cccnc2)cc1	12374835	VNZCKMVWWJJZIL-UHFFFAOYSA-N	199.209	2.686	0	50	AFAA	in-vitro
Cc1nc(N)cc(-c2ccccc2)c1C	29865961	KHVGBFYREHILTB-UHFFFAOYSA-N	198.269	2.948	0	50	AFAA	in-vitro
Oc1ccc(-c2ccccc2F)nc1	47204624	KDPOGXMMTHAGIX-UHFFFAOYSA-N	189.189	2.593	0	50	AFAA	in-vitro
CC1(C)CCNc2ccc(F)cc21	95917726	CYJFFYMQADHIRH-UHFFFAOYSA-N	179.238	2.919	0	50	AFAA	in-vitro
CCSCc1ccccc1	1609573	NTAIOEZEVLVLLW-UHFFFAOYSA-N	152.262	2.940	0	50	AFAA	
FC(F)c1cc(Cl)nc(Cl)n1	217587241	YYCRJWLMXYFLKG-UHFFFAOYSA-N	198.987	2.721	0	50	AFAA	
Nc1ccccc1-c1ccccc1N	157657	HOLGXWDGCVTMTB-UHFFFAOYSA-N	184.242	2.518	0	50	AFAA	in-vitro
CCC(=O)Nc1cccc(Cl)c1C	410320	SNNCKESIIASLFW-UHFFFAOYSA-N	197.665	2.997	0	50	AFAA	
CC(C)CCC[C@@H](C)CCO	2041115	PRNCMAKCNVRZFX-SNVBAGLBSA-N	158.285	2.831	0	50	AFAA	endogenous,in-man
c1cc(-c2ccc3[nH]ncc3c2)co1	2526939	DFKQMHNYJYMOCK-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	in-vitro
CC[C@](C)(C(=O)OC)c1ccccc1	3132817	POYRKQFTRHJTMW-LBPRGKRZSA-N	192.258	2.527	0	50	AFAA	
CC1(C)N=C(Cl)c2ccccc2O1	22054488	FKSOZOHKBSIGTI-UHFFFAOYSA-N	195.649	2.801	0	50	AFAA	in-vitro
COc1cc(N)cc(-c2ccccc2)c1	147409283	JJRDMRVZWWBTHY-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	
CC(C)(C)[Si](C)(C)c1nccs1	169747632	DKQFKRXPJSBPOF-UHFFFAOYSA-N	199.395	2.859	0	50	AFAA	in-vitro
Cc1cc(Br)ccc1F	164691	VXKYOKPNAXNAFU-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	biogenic,in-vitro
c1ccc2c3c([nH]c2c1)CCC3	967262	HZDXFZHFEASSBM-UHFFFAOYSA-N	157.216	2.657	0	50	AFAA	in-vitro
Oc1ccc2ccccc2c1	967928	JWAZRIHNYRIHIV-UHFFFAOYSA-N	144.173	2.545	0	50	AFAA	endogenous,world
Cc1cc(C)c(C)c(C=O)c1C	2391982	RCPYGAYAQAHJMN-UHFFFAOYSA-N	162.232	2.733	0	50	AFAA	
CC(=O)Cc1c(F)cccc1Cl	2516064	HLPLFUDXBAYJTD-UHFFFAOYSA-N	186.613	2.611	0	50	AFAA	in-vitro
CCCC[C]1[CH][CH][CH][CH]1	100047241	XAGYLHSLUZEFMI-UHFFFAOYSA-N	121.203	2.582	0	50	AFAA	
CCC[C@H](C)[C@H](O)[C@H](C)CC	100810457	MWWSGOVAPIIIAZ-KXUCPTDWSA-N	158.285	2.830	0	50	AFAA	
COC(=O)/C=C\[C@H](C)c1ccccc1	205739926	QLBHXVMASFQECH-QROTZFDESA-N	190.242	2.519	0	50	AFAA	
c1cc2c([nH]1)CCC[C@H]2NC1CCC1	306420202	XAYNYTIPWPILBS-GFCCVEGCSA-N	190.290	2.534	0	50	AFAA	
CS[C@@H]1CC(=O)CC[C@H]1C(C)C	725360241	GUBYACZCGNREST-VHSXEESVSA-N	186.320	2.743	0	50	AFAA	
c1ccc2nc3c(nc2c1)CCCC3	155119	IMSHIOJKUPGIOQ-UHFFFAOYSA-N	184.242	2.509	0	50	AFAA	biogenic,in-vitro
CCCC(=O)Cc1ccccc1	2166564	NFKAWBGFIMBUMB-UHFFFAOYSA-N	162.232	2.598	0	50	AFAA	in-vitro
Cc1oc(C)c(C)c1C	2518853	OMFSJRHPFYVJSP-UHFFFAOYSA-N	124.183	2.513	0	50	AFAA	
Cc1cc(N)ccc1C(C)C	2530973	MKYJJJUJQHKWNM-UHFFFAOYSA-N	149.237	2.701	0	50	AFAA	in-vitro
CCN(N=O)c1ccccc1C	34595474	NEWWJAMSPMOBAS-UHFFFAOYSA-N	164.208	2.503	0	50	AFAA	
C[C@H]1CNc2ccc(Cl)cc2O1	84767897	MNCYCJSKIJWGKE-LURJTMIESA-N	183.638	2.533	0	50	AFAA	
C[C@@H]1CCN=C2CCCC[C@@H]21	96545072	VYWUEZNUFCWXQV-RKDXNWHRSA-N	151.253	2.657	0	50	AFAA	
CC(C)COc1cccc(Cl)c1N	132681354	MHOFZOVUMIPYAE-UHFFFAOYSA-N	199.681	2.957	0	50	AFAA	
C[Si](C)(C)CNCc1ccccc1	169744823	WECLUYCAWLJMKM-UHFFFAOYSA-N	193.366	2.654	0	50	AFAA	in-vitro
Cc1nnc(-c2ccc(Cl)cc2)o1	188723	IWHCZNKJMUMKTL-UHFFFAOYSA-N	194.621	2.698	0	50	AFAA	in-vitro
COc1cccc2c1CCCC2	8580188	OXXFHUMKHSSUNG-UHFFFAOYSA-N	162.232	2.574	0	50	AFAA	in-vitro
CC(C)CNc1ccc(F)cc1	19942005	UWTNIJUJUKUAEZ-UHFFFAOYSA-N	167.227	2.894	0	50	AFAA	in-vitro
CC[C@H](C)Cc1cnc(C)c(C)n1	32166233	QJQUDEDFDDMKGC-QMMMGPOBSA-N	178.279	2.682	0	50	AFAA	
C[C@H]1CNc2ccccc2S1	32917610	QZSCUJZRZIIVBM-ZETCQYMHSA-N	165.261	2.593	0	50	AFAA	in-vitro
O=C1CCCCC12CCCC2	1872944	GKGDMKSLPPMIMP-UHFFFAOYSA-N	152.237	2.690	0	50	AFAA	in-vitro
CC(C)Sc1cccc(O)c1	59744670	AUHGURNMOWDGBF-UHFFFAOYSA-N	168.261	2.893	0	50	AFAA	
CCOCCSCc1ccccc1	95147716	PJQLIAQLBWBEEJ-UHFFFAOYSA-N	196.315	2.956	0	50	AFAA	
COc1nc2ccccc2cc1Cl	223722014	ASIHYJGSUSUAAX-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
C[C@H]1C[C@H](c2ccncc2)C[C@@H](C)O1	247860683	FUISWSBRNRFXKR-PEGIJTEDSA-N	191.274	2.753	0	50	AFAA	
CC1(C)CCC(F)(F)C[C@@H]1C(=O)O	1535641407	BNLQOHVSMASOCW-ZCFIWIBFSA-N	192.205	2.533	0	50	AFAA	
c1cncc(-c2c[nH]c3cnccc23)c1	1772643207	HLTAEMCUWJSTRY-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
CCc1cccc(C)c1NC(C)=O	60679	OEYCXAGQPZAQQE-UHFFFAOYSA-N	177.247	2.516	0	50	AFAA	
O=C(c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	5601998	QJCNHRCIFVUZNR-VFIJVLHUSA-N	198.265	2.771	0	50	AFAA	
S=c1[nH]ccn1Cc1ccccc1	13115435	AOCFYLGZVCPZML-UHFFFAOYSA-N	190.271	2.594	0	50	AFAA	in-vitro
Cc1ccc(C(=O)c2ccccn2)cc1	33606797	BHDAKOZHMSQCFH-UHFFFAOYSA-N	197.237	2.621	0	50	AFAA	in-vitro
CN1CCC/C1=C1/C=Nc2ccccc21	101922312	HNNADWWHLOZSTI-ACCUITESSA-N	198.269	2.839	0	50	AFAA	
Cc1[nH]ncc1-c1cccc(F)c1	220355333	TZVCKCWQWFQNGV-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	
COc1ccc(C)c(F)c1Cl	261493942	MHAXSUBCUUQFON-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	
Cc1ccccc1NC(=O)C(C)C	362060	OFPJBYSYCOQOHH-UHFFFAOYSA-N	177.247	2.590	0	50	AFAA	
c1coc(C2=NCCc3ccccc32)c1	441935	FPFBTNSNJKDVAR-UHFFFAOYSA-N	197.237	2.673	0	50	AFAA	
CCSc1nc(=S)cc(C)[nH]1	1694371	GMNKCZROCVXPTB-UHFFFAOYSA-N	186.305	2.560	0	50	AFAA	in-vitro
C/C=C/C(=O)Nc1cc(C)ccc1C	2519838	BIPVPNKCTZNVNH-SNAWJCMRSA-N	189.258	2.818	0	50	AFAA	
O[C@@H]1CCC/C=C/CCCC1	3070132	NJKICLYQBSRNSH-TXXBHVLJSA-N	154.253	2.648	0	50	AFAA	
C[C@H]1[C@@H](c2ccccc2)CCCN1C	96026899	YGSCDPRMMHMQBM-AAEUAGOBSA-N	189.302	2.884	0	50	AFAA	
N[C@@H]1c2ccccc2CC12CCCC2	1857779860	SFZOZJLSIJDHCW-GFCCVEGCSA-N	187.286	2.803	0	50	AFAA	
CCCCCc1ccncc1	1680352	ABJVUPUJUGBUMM-UHFFFAOYSA-N	149.237	2.814	0	50	AFAA	in-vitro
O=C(O)c1c[nH]c2ccc(Cl)cc12	2513623	XUDITEOFEQOSAK-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC(C)(C)NCc1cccs1	5817176	HTSDGWXKPHSWMA-UHFFFAOYSA-N	169.293	2.636	0	50	AFAA	in-vitro
C[C@H](O)c1ccc2c(c1)CCCC2	12506482	ZZAIKACKOJSLBZ-VIFPVBQESA-N	176.259	2.619	0	50	AFAA	in-vitro
c1csc(CN2CCCCC2)c1	34211432	YGOLMAQXUDSRHV-UHFFFAOYSA-N	181.304	2.734	0	50	AFAA	
CCc1cc(C=O)ccc1Cl	67802852	CZMHKIAIPIIRRO-UHFFFAOYSA-N	168.623	2.715	0	50	AFAA	in-vitro
CCC(C)(C)CNC(=O)C(C)(C)CC	170613585	BDOVXJBNIXHFKO-UHFFFAOYSA-N	199.338	2.975	0	50	AFAA	
Cc1ccc(N)c2ccccc12	1565465	MQFYUZCANYLWEI-UHFFFAOYSA-N	157.216	2.730	0	50	AFAA	in-vitro
Cc1cc(Cl)c(C(=O)O)cc1C	1602014	XBZNOTXVXOPTJB-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	
c1ccc2c3c([nH]c2c1)CCSC3	1754855	WRRPWBHZXPUYPR-UHFFFAOYSA-N	189.283	2.957	0	50	AFAA	in-vitro
Cc1cccc(C(F)(F)F)c1N	2509702	LXPCTHRQJVSSIQ-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	in-vitro
CC[C@H](C)NCc1ccsc1	7525012	PGSGIQWHDMIDHW-QMMMGPOBSA-N	169.293	2.636	0	50	AFAA	in-vitro
Cc1cccc(N2CCCC2)c1C	16124176	OPHSFWFVNOENHP-UHFFFAOYSA-N	175.275	2.904	0	50	AFAA	in-vitro
CCn1cc(C=O)c2cc(F)ccc21	34925327	XEFQLQZWLMJIGY-UHFFFAOYSA-N	191.205	2.613	0	50	AFAA	
Oc1cccc2nc(Cl)sc12	45237004	WNYYLFBWDIBLGA-UHFFFAOYSA-N	185.635	2.655	0	50	AFAA	in-vitro
C1=C2CC[C@H]3C=C4CC[C@H]1[C@@H]4[C@@H]23	101082361	MJIHERHSZFWSLY-PCVJXCOMSA-N	158.244	2.919	0	50	AFAA	
CN(C)Cc1cccc2ccccc12	1662344	PTKSORMJFKONON-UHFFFAOYSA-N	185.270	2.901	0	50	AFAA	in-vitro
CCOc1cc(C)cc(C)c1	2172894	UKLRDAUECUCSDK-UHFFFAOYSA-N	150.221	2.702	0	50	AFAA	
Cc1cc(C=O)c(O)c(C(C)(C)C)c1	8548850	RJROKCYCTSJZEP-UHFFFAOYSA-N	192.258	2.811	0	50	AFAA	
C[C@@H](O)c1ccc(F)cc1Cl	12506513	UVTJHIWKGYOZFO-RXMQYKEDSA-N	174.602	2.532	0	50	AFAA	
Cc1ccc(Br)c(F)c1	395575	SLFNGVGRINFJLK-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
Cc1ccc2cc(N(C)C)ccc2n1	396728	JGRWYZQONRFIFH-UHFFFAOYSA-N	186.258	2.609	0	50	AFAA	
CC1CCC(C(C)(C)O)CC1	2040440	UODXCYZDMHPIJE-UHFFFAOYSA-N	156.269	2.584	0	50	AFAA	endogenous,in-man
O=C1CCC(OC2CCCCC2)CC1	164147441	DFVLNTSALHEZOQ-UHFFFAOYSA-N	196.290	2.847	0	50	AFAA	
Cc1ccc2c(c1C)CCCN2	196348224	XZJCULATPHVUMG-UHFFFAOYSA-N	161.248	2.662	0	50	AFAA	
C[C@@H]1CCC(=O)C[C@H]1OC1CCCC1	725358973	ATBYCVALJILEOW-BXKDBHETSA-N	196.290	2.703	0	50	AFAA	
COC(=O)c1cc2ccccc2s1	93073	KRRAZMUPVIGDCU-UHFFFAOYSA-N	192.239	2.688	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(C(=O)O)s1	1040392	BJDXNKJQTLSJPM-UHFFFAOYSA-N	184.260	2.744	0	50	AFAA	in-vitro
CCC[C@@H](C(=O)O)c1ccccc1	1676327	SFXXYKYOGGWUHX-SNVBAGLBSA-N	178.231	2.655	0	50	AFAA	in-vitro
CCP(CC)CC	1846538	RXJKFRMDXUJTEX-UHFFFAOYSA-N	118.160	2.528	0	50	AFAA	in-vitro
COc1ccc(NC(C)C)cc1	2570045	ZVAXFKMPKLESSD-UHFFFAOYSA-N	165.236	2.516	0	50	AFAA	in-vitro
C1CCC([C@H]2CCCNC2)CC1	15020882	LEQKPQQOCKLKHK-NSHDSACASA-N	167.296	2.566	0	50	AFAA	in-vitro
FC(F)(F)c1ccncc1Cl	16159519	YNYROPYZSZBORI-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	in-vitro
C1=Cc2ccccc2NCC1	23671980	WSSWXGZEJNNFSN-UHFFFAOYSA-N	145.205	2.515	0	50	AFAA	in-vitro
COC(=O)C=C1CCC(C(C)C)CC1	133875474	OEWUDSQDVPURMH-UHFFFAOYSA-N	196.290	2.932	0	50	AFAA	
N[C@@H](Cc1ccccc1)c1ccccc1	1236880	DTGGNTMERRTPLR-AWEZNQCLSA-N	197.281	2.929	0	50	AFAA	in-vitro
CC[C@@H](C)NCc1ccsc1	7525009	PGSGIQWHDMIDHW-MRVPVSSYSA-N	169.293	2.636	0	50	AFAA	in-vitro
C/C=C(\OC(C)=O)c1ccc(C)cc1	22014379	WNSMEAYKILARAE-QCDXTXTGSA-N	190.242	2.919	0	50	AFAA	
Clc1ccc(-n2cccn2)cc1	35728268	CLGKHQCZJWOXGO-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
C1C[C@@H]2C[C@H]3CC[C@@]2(C1)C3	104291505	BWRRUOFLSXVDGW-BBBLOLIVSA-N	136.238	2.977	0	50	AFAA	
c1ccc([C@@H]2CN[C@H]3CCC[C@@H]32)cc1	113689810	ANUWJZVDTUHQRB-AGIUHOORSA-N	187.286	2.542	0	50	AFAA	in-vitro
CC(=O)c1ccc(C2N=NN=N2)cc1	215891724	ACFUNIVIZORNDJ-UHFFFAOYSA-N	188.190	2.721	0	50	AFAA	
CCCS[C@@H]1CC(=O)CC[C@@H]1C	725360726	IWCLGBNEUMRKIX-WCBMZHEXSA-N	186.320	2.887	0	50	AFAA	
CCC(=O)c1c[nH]c2ccccc12	163179	KMVYYLYKRGELJE-UHFFFAOYSA-N	173.215	2.761	0	50	AFAA	in-vitro
Nc1ccc(C(F)(F)F)cc1Cl	165070	MBBUTABXEITVNY-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
Brc1cccs1	1673392	TUCRZHGAIRVWTI-UHFFFAOYSA-N	163.039	2.511	0	50	AFAA	in-vitro
CNCc1ccc(Cl)cc1Cl	2168855	GUJXWKXDISDARD-UHFFFAOYSA-N	190.073	2.713	0	50	AFAA	in-vitro
FC(F)(F)Oc1cccc(S)c1	2379401	GEJGGOYNWFQKKH-UHFFFAOYSA-N	194.177	2.874	0	50	AFAA	in-vitro
C(=C/c1ncc[nH]1)\c1ccccc1	5606662	OPHSKKPSEMOQLM-VOTSOKGWSA-N	170.215	2.580	0	50	AFAA	
CCCCCNc1cc(Cl)ncn1	15021176	RAURQKJGNFOGEM-UHFFFAOYSA-N	199.685	2.732	0	50	AFAA	
CC(=O)[C@H](C)C1CCCCC1	25623978	VRXQVTPKEMOWID-QMMMGPOBSA-N	154.253	2.792	0	50	AFAA	in-vitro
Cc1c[nH]c2ncc(Cl)cc12	95803740	IVBWBKPMVCCGOO-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C/c1ccccc1Cl	96671	QHKJTRDWAZGBLR-AATRIKPKSA-N	183.594	2.587	0	50	AFAA	in-vitro
Fc1cc(F)c2cccnc2c1	20283688	IRTWLWBEQPMVNM-UHFFFAOYSA-N	165.142	2.513	0	50	AFAA	in-vitro
Cc1c(S)cccc1Cl	34403121	QDSPMTRKJURMOL-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
CC1(c2ccc(C(=O)O)cc2)CCC1	146858512	NRWOGKLJYHACLU-UHFFFAOYSA-N	190.242	2.826	0	50	AFAA	
Cc1cc(Cl)cc2c1SCC2=O	398634	XIFPWWFIRGSMPN-UHFFFAOYSA-N	198.674	2.937	0	50	AFAA	
Fc1cc2[nH]ccc2cc1Cl	2572389	JXFLPDYKOWHEJF-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	in-vitro
COc1cc(Cl)nc2ccccc12	28523280	LVWGQKSYKDQZKF-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
Cc1cc2[nH]ccc2c(Cl)n1	34448874	NBOKVMPHGHXANL-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Clc1ccc2c(c1)C=CC2	67175968	UYDGBPWSONPHKY-UHFFFAOYSA-N	150.608	2.909	0	50	AFAA	in-vitro
O=C(O)c1ccccc1[C@@H]1CC1(F)F	257840201	BKHYDNBGPDYKGZ-QMMMGPOBSA-N	198.168	2.507	0	50	AFAA	
O=CN(c1ccccc1)c1ccccc1	154639	DCNUQRBLZWSGAV-UHFFFAOYSA-N	197.237	2.981	0	50	AFAA	
CCC(=O)Nc1cccc(SC)c1	365209	LXTGNZPKFXTWKD-UHFFFAOYSA-N	195.287	2.757	0	50	AFAA	
CCC[C@@H](C(=O)O)C1=CCCC1	394014	ORPCOOUCLRMUCP-SECBINFHSA-N	168.236	2.598	0	50	AFAA	in-vitro
CC[C@@H]1OC[C@@H](c2ccccc2)O1	402189	YKGKRDIKDNYZNF-WDEREUQCSA-N	178.231	2.511	0	50	AFAA	
CC(=O)O[C@H]1C[C@H](C)CC(C)(C)C1	1081413	OIVWFAFCHQDCCG-WPRPVWTQSA-N	184.279	2.764	0	50	AFAA	
O=c1cc(-c2ccccc2)ss1	2895850	ZCDDSVYFACNQAM-UHFFFAOYSA-N	194.280	2.837	0	50	AFAA	
C[C@H](NC1CC1)C1CCCCC1	3636254	ZBZBLHBMSYUBHO-VIFPVBQESA-N	167.296	2.707	0	50	AFAA	
CC(=O)Oc1cc(C)c(C)c(C)c1	39200991	ZXBLICCWAOZHAR-UHFFFAOYSA-N	178.231	2.537	0	50	AFAA	
CCc1ccc(C(=O)O)c(CC)c1	143241062	SQGIOBQKNXOJTC-UHFFFAOYSA-N	178.231	2.510	0	50	AFAA	in-vitro
C[C@@H]1NCCC[C@H]1C1CCCCC1	306609792	KLEUZLBRULFFCD-CMPLNLGQSA-N	181.323	2.955	0	50	AFAA	
c1ccc2c(c1)nc1n2CCCS1	233379	PKEIUWCFINHFOC-UHFFFAOYSA-N	190.271	2.532	0	50	AFAA	
Cc1ccccc1[C@@H](C(=O)O)C(C)C	394073	SUDHCDMMONZPEZ-NSHDSACASA-N	192.258	2.819	0	50	AFAA	in-vitro
Cc1cccc2c1N[C@H](C)[C@H]2C	1644617	IUWFIUDNAUTXKR-RKDXNWHRSA-N	161.248	2.913	0	50	AFAA	
CCCCCCC	1691363	IMNFDUFMRHMDMM-UHFFFAOYSA-N	100.205	2.977	0	50	AFAA	endogenous,in-man
CC1=C(CO)C(C)(C)CCC1	5766353	QWNGCDQJLXENDZ-UHFFFAOYSA-N	154.253	2.505	0	50	AFAA	in-vitro
Nc1cccc(C(F)F)c1Cl	83428681	JSAZZDKKLYHTRZ-UHFFFAOYSA-N	177.581	2.860	0	50	AFAA	in-vitro
CC(=O)c1c(F)ccc(F)c1Cl	201337211	MYERFUHABAVVAD-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	in-vitro
CC(C)COc1ccc(F)c(O)c1	261493443	BEHWXIBDQWCJIY-UHFFFAOYSA-N	184.210	2.566	0	50	AFAA	
CC(C)O[C@@H]1CC(=O)CC[C@@H]1C(C)C	725361654	MVEUDLWMPYGNGN-VXGBXAGGSA-N	198.306	2.805	0	50	AFAA	
Cc1sc(N)nc1-c1cccs1	350030	PZHQCCUEFMBEKK-UHFFFAOYSA-N	196.300	2.762	0	50	AFAA	in-vitro
C[C@H]1CCCCN1C(=O)OC(C)(C)C	403407	DHJKRRZIUOQEFW-VIFPVBQESA-N	199.294	2.796	0	50	AFAA	in-vitro
CC(C)=C[C@@H]1C[C@H](C)CCO1	2018446	CZCBTSFUTPZVKJ-NXEZZACHSA-N	154.253	2.768	0	50	AFAA	endogenous,in-man
CCCN[C@@H]1CCC[C@H](C)C1	10473488	XCSDZAOBQAHRBV-VHSXEESVSA-N	155.285	2.565	0	50	AFAA	in-vitro
COc1ccc2ccccc2c1O	34596626	QVIKUAVXSRNDPS-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
Cc1cc(F)cc(F)c1Cl	148598003	HBEUDXXGXHOFFQ-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	in-vitro
C/C=C/c1ccc(OC)cc1	967630	RUVINXPYWBROJD-ONEGZZNKSA-N	148.205	2.728	0	50	AFAA	in-man,metabolite
Cc1ccc(-n2ccc(C=O)c2)c(C)c1	2545444	USIBUWZXTBVZLO-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
CCn1c(Cl)nc2ccccc21	2568909	IROJYPSJGGDBCD-UHFFFAOYSA-N	180.638	2.710	0	50	AFAA	
Nc1ccc(F)c(C(F)(F)F)c1F	34610473	HSEHIYFOQRINOP-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
C[C@@H]1CC[C@]23[C@H]1CC[C@@]2(C)C=C[C@H]3O	71786345	SEJBLZONSIHCLJ-RXGFPQBGSA-N	192.302	2.750	0	50	AFAA	
BrC1=C[C@H]2CC[C@H]1C2	100022558	YFZLLLGFQCVYCK-WDSKDSINSA-N	173.053	2.695	0	50	AFAA	in-vitro
O=Cc1ccc(C(F)F)c(F)c1	212570558	HTIKBKYQIGNSFZ-UHFFFAOYSA-N	174.121	2.576	0	50	AFAA	
O=Cc1c[nH]c2c(F)cc(Cl)cc12	238593771	GUZPUEIRQNDYPF-UHFFFAOYSA-N	197.596	2.773	0	50	AFAA	
O=C(O)c1cc2cc(Cl)ccc2[nH]1	164954	FUQOTYRCMBZFOL-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	biogenic,in-vitro
CC(C)(C)[C@@H]1COC([C@@H]2C=CCC2)=N1	1857524223	XBNJOZDIIKVFHB-ZJUUUORDSA-N	193.290	2.796	0	50	AFAA	
COc1cccc(C(F)(F)F)c1	1556214	XHONYVFDZSPELQ-UHFFFAOYSA-N	176.137	2.714	0	50	AFAA	in-vitro
CCc1cccc(C)c1	1699560	ZLCSFXXPPANWQY-UHFFFAOYSA-N	120.195	2.557	0	50	AFAA	in-man
Nc1ccc2[nH]c3ccccc3c2c1	1871437	LRSYZHFYNDZXMU-UHFFFAOYSA-N	182.226	2.903	0	50	AFAA	
CC(=O)c1ccccc1OC(C)C	2755404	YFKLYHKKDVPRAI-UHFFFAOYSA-N	178.231	2.676	0	50	AFAA	in-vitro
CC(=O)CC(C)(C)c1ccc(C)o1	3163233	QCAUMBKKZVOPPF-UHFFFAOYSA-N	180.247	2.845	0	50	AFAA	in-vitro
C/C=C\C(=O)OCCCCCC	13380324	MZNHUHNWGVUEAT-YWEYNIOJSA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
Cc1cc(C(=O)O)c(C)cc1Cl	36532728	YYFHHBYKGNGHHU-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	in-vitro
Cc1ccc2c(N)cccc2c1	37633713	JHQJTDIFWIZURA-UHFFFAOYSA-N	157.216	2.730	0	50	AFAA	
CO[C@H]1CC=C([Si](C)(C)C)CC1	169827576	RZIYUTQRYJNBIT-VIFPVBQESA-N	184.355	2.989	0	50	AFAA	
C[C@H]1C[C@]2(CCCCN2)C[C@H]1C	239073201	GSOHFNIOHIYKON-URLYPYJESA-N	167.296	2.565	0	50	AFAA	
C/C=C/C(=O)Nc1ccc(CC)cc1	1751219	JALPWMCUTVBMKJ-HWKANZROSA-N	189.258	2.764	0	50	AFAA	
CC[C@@H](N)c1ccccc1Cl	38078506	DSVIGDPJWCJAHL-SECBINFHSA-N	169.655	2.750	0	50	AFAA	
Clc1nc(Br)cs1	38276479	MVMBHCWTANPPTC-UHFFFAOYSA-N	198.472	2.559	0	50	AFAA	in-vitro
C[C@H]1CCN=C2CCCC[C@H]21	96545075	VYWUEZNUFCWXQV-IUCAKERBSA-N	151.253	2.657	0	50	AFAA	
C[C@@H]1c2ccc(O)cc2C[C@H]1C	114386355	ABWSMLAWUHYFPX-SFYZADRCSA-N	162.232	2.688	0	50	AFAA	
Oc1cc2ccc(F)c(Cl)c2cn1	149584975	OOQUXHDMPMDWHL-UHFFFAOYSA-N	197.596	2.733	0	50	AFAA	
O=C1CCC[C@@H](c2ccccc2)C1	1708838	CJAUDSQXFVZPTO-LLVKDONJSA-N	174.243	2.913	0	50	AFAA	in-vitro
Cc1cccc(C)c1Cl	2013565	VDXLAYAQGYCQEO-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	in-vitro
C[C@H](C(=O)O)c1ccc(Cl)cc1	2584605	YOZILQVNIWNPFP-LURJTMIESA-N	184.622	2.528	0	50	AFAA	in-vitro
CCCOc1ccc([C@@H](N)CC)cc1	19092988	UXBGKVYPMODQSH-LBPRGKRZSA-N	193.290	2.885	0	50	AFAA	in-vitro
Cc1cc(C(F)(F)F)ccc1O	44713496	NBZPDMNDTOEKMG-UHFFFAOYSA-N	176.137	2.719	0	50	AFAA	in-vitro
FCc1cccc(Br)c1	137181017	MHHSSQKXFRACNN-UHFFFAOYSA-N	189.027	2.919	0	50	AFAA	
Cc1ccncc1-c1ccc(O)cc1	143325977	OHKVMBRWSSRDAP-UHFFFAOYSA-N	185.226	2.763	0	50	AFAA	
c1ccc(-c2nc3ccncc3[nH]2)cc1	197762	HXHORNUQSDXBNW-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CC(=O)O[C@H](C)CCc1ccccc1	394813	IVEWTAOGAGBQGG-SNVBAGLBSA-N	192.258	2.571	0	50	AFAA	endogenous,in-man
COc1cc(C(C)(C)C)ccc1O	2003421	SERZNTMEVJWJSA-UHFFFAOYSA-N	180.247	2.698	0	50	AFAA	
COc1ccc(C(C)=O)c(Cl)c1	21985902	CPHAKIQSOMATHD-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	
CC(C)(O)[C@H]1CC[C@@H](C)CC1	111861475	UODXCYZDMHPIJE-KYZUINATSA-N	156.269	2.584	0	50	AFAA	
FC(F)(F)c1cnccc1Cl	2578099	UBUXDOBRSSOEOR-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	in-vitro
C[C@H]1CCCc2cc(O)ccc21	4831108	JXRTURJQVVCXIT-QMMMGPOBSA-N	162.232	2.832	0	50	AFAA	
COc1c(N)cc(Cl)cc1Cl	34408475	FCNJFFUXQXCKFS-UHFFFAOYSA-N	192.045	2.584	0	50	AFAA	in-vitro
C[C@H]1CCCC(F)(F)C1	66324180	ZGCJYCWVWYQKEE-LURJTMIESA-N	134.169	2.832	0	50	AFAA	
CCc1nc(Cl)cc(C(F)F)n1	217691100	UPAMHWGOUNJAQD-UHFFFAOYSA-N	192.596	2.630	0	50	AFAA	
CCc1ccccc1NC(=O)C1CC1	401517	FEFWSPUAOUOGNG-UHFFFAOYSA-N	189.258	2.598	0	50	AFAA	
Clc1cccc(CN2CCCC2)c1	14193453	MPKNYPYSOQRSHH-UHFFFAOYSA-N	195.693	2.936	0	50	AFAA	
CCOc1c(C)cc(C=O)cc1C	20363188	MFIBANLTLFSKKI-UHFFFAOYSA-N	178.231	2.515	0	50	AFAA	in-vitro
CC1(C)CCNc2ccccc21	39425822	WDLBKPHWHMIYNG-UHFFFAOYSA-N	161.248	2.780	0	50	AFAA	in-vitro
O=Cc1cc2nccc(Cl)c2s1	71788815	GCOQDKNKQAPKGU-UHFFFAOYSA-N	197.646	2.762	0	50	AFAA	in-vitro
N[C@@H](CC1CCCCC1)C(F)(F)F	74244662	FHGMVQOFCLGBTA-QMMMGPOBSA-N	195.228	2.846	0	50	AFAA	in-vitro
Fc1cccc(C23CC(C2)C3)c1	238571878	UKBMDYGEJPCRLH-UHFFFAOYSA-N	162.207	2.877	0	50	AFAA	
Cc1nc(-c2ccc(Cl)cc2)no1	50329	XLPRFGPYWXKAHH-UHFFFAOYSA-N	194.621	2.698	0	50	AFAA	in-vitro
c1ccc2[nH]c(-c3ccncc3)nc2c1	151887	UYWWLYCGNNCLKE-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CCN(CC)c1ccc(N)cc1Cl	394773	JLPRWBZGPHCRIH-UHFFFAOYSA-N	198.697	2.768	0	50	AFAA	
CN(C)C(C)(C)Cc1ccccc1	5357274	MBCFMLHGGRXRFH-UHFFFAOYSA-N	177.291	2.569	0	50	AFAA	
O=Nc1c(O)ccc2ccccc12	17821066	YXAOOTNFFAQIPZ-UHFFFAOYSA-N	173.171	2.943	0	50	AFAA	in-vitro
CC(O)(c1ccccc1)c1ccccc1	1090568	GIMDPFBLSKQRNP-UHFFFAOYSA-N	198.265	2.942	0	50	AFAA	in-vitro
COCCCCCCCCOC	1691028	HDFIOFYQNHYFKS-UHFFFAOYSA-N	174.284	2.620	0	50	AFAA	in-vitro
CC(C)(C)c1ccc2c(c1)OCO2	2149578	GKIMVZDPIWPNIU-UHFFFAOYSA-N	178.231	2.713	0	50	AFAA	
CCCOC(=O)Nc1ccc(C)cc1	2171675	GMHHPLJTDDTISB-UHFFFAOYSA-N	193.246	2.954	0	50	AFAA	
Nc1ccc(/C=C/c2ccncc2)cc1	11535641	PXQBOKSMWOHSOJ-OWOJBTEDSA-N	196.253	2.834	0	50	AFAA	
CO/C=C\[C@@]12CC[C@@H](CC1=O)C2(C)C	71786471	DKRGHWWBDXOBPC-OYJMHYPKSA-N	194.274	2.542	0	50	AFAA	
CCC(CC)N[C@@H]1CCCC[C@@H]1OC	228139	IEQCOANFCVABQA-NEPJUHHUSA-N	199.338	2.722	0	50	AFAA	
Nc1ccc(-c2cccc(N)c2)cc1	402103	QSPMTSAELLSLOQ-UHFFFAOYSA-N	184.242	2.518	0	50	AFAA	
CC(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1	1081411	OIVWFAFCHQDCCG-WCBMZHEXSA-N	184.279	2.764	0	50	AFAA	
CCCSc1ccccn1	1671803	QGZPZAHIJZTNOD-UHFFFAOYSA-N	153.250	2.584	0	50	AFAA	
c1csc([C@@H]2CCCCN2)c1	2577414	IRHBPLJGCWXMPV-QMMMGPOBSA-N	167.277	2.563	0	50	AFAA	in-vitro
Cc1ccc(CN)c(OC(C)(C)C)c1	51580855	LJEDHLNIAXJDJD-UHFFFAOYSA-N	193.290	2.631	0	50	AFAA	in-vitro
FC(Cl)=C(Cl)Cl	63148464	LFMIQNJMJJKICW-UHFFFAOYSA-N	149.379	2.799	0	50	AFAA	in-vitro
C1CC(CC2CC2)(CC2CC2)CN1	238051537	PLIJIDBUYDFXQO-UHFFFAOYSA-N	179.307	2.566	0	50	AFAA	
Cc1cccc(NC(=O)C2CC2)c1C	362274	LPRAYGZRPOHWDC-UHFFFAOYSA-N	189.258	2.652	0	50	AFAA	
ClC1(Cl)CCC[C@@H]2C[C@H]21	1760811	MDFVNTKXKMMRJJ-PHDIDXHHSA-N	165.063	2.980	0	50	AFAA	in-vitro
CCCCSC(C)C	2166611	QIAZGMDOMXLGBB-UHFFFAOYSA-N	132.272	2.928	0	50	AFAA	
CCC(CC)[C@H]1CCCCN1	3734658	WDIGSSBTCZVWBL-SNVBAGLBSA-N	155.285	2.565	0	50	AFAA	in-vitro
C[C@@H](C(=O)O)c1cccc(Cl)c1	19675758	YRUBJDXEYFCYCX-ZCFIWIBFSA-N	184.622	2.528	0	50	AFAA	in-vitro
CC1(C)C(=O)CC[C@@H]2CCC=C21	32134940	KETIMECUIGMKNI-QMMMGPOBSA-N	164.248	2.712	0	50	AFAA	
CCOc1c(Cl)ccc(O)c1F	261493606	FTYBNSNGNZJQEC-UHFFFAOYSA-N	190.601	2.583	0	50	AFAA	
CC(=O)c1cc(C)c(O)c(Cl)c1	43874	VVKKDDJIRZNSMQ-UHFFFAOYSA-N	184.622	2.557	0	50	AFAA	
CSc1ccc(C)cc1	1693361	VHILIAIEEYLJNA-UHFFFAOYSA-N	138.235	2.717	0	50	AFAA	in-vitro
CCCCc1ccc(C(=O)O)cc1	2022964	JFKUBRAOUZEZSL-UHFFFAOYSA-N	178.231	2.727	0	50	AFAA	in-vitro
CCCCC[C@@H](O)CC(C)C	2164180	IBHHTADZYDLHPM-SNVBAGLBSA-N	158.285	2.974	0	50	AFAA	
Oc1cccc(C(F)(F)F)c1F	2575080	DOICLFHNNMXINV-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
Cc1ccccc1C[C@@H]1CCCCN1	2582622	XYMRPJQJLRBRHZ-ZDUSSCGKSA-N	189.302	2.680	0	50	AFAA	in-vitro
CSc1nc2ccccc2o1	4822976	CBXAWZGFEDZKFR-UHFFFAOYSA-N	165.217	2.550	0	50	AFAA	in-vitro
O=Cc1cc2cc(C=O)sc2s1	86033214	BYRWPDKQHOEMTA-UHFFFAOYSA-N	196.252	2.588	0	50	AFAA	
Fc1c(Cl)ccnc1C(F)(F)F	118098504	KBCIHYHTVJEVBN-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
Fc1ccc(Cl)c2c1CCCN2	213222656	GAMLOSUPUXZPPL-UHFFFAOYSA-N	185.629	2.837	0	50	AFAA	
CCCC(CC)(CC)CO	1736672	PHSORZZLPKIHMG-UHFFFAOYSA-N	144.258	2.585	0	50	AFAA	in-vitro
CC(C)(C)[C@@H]1CCCC[C@H]1O	1758747	DLTWBMHADAJAAZ-RKDXNWHRSA-N	156.269	2.584	0	50	AFAA	
c1ccc(CNc2ccccn2)cc1	19117258	WYHXNQXDQQMTQI-UHFFFAOYSA-N	184.242	2.694	0	50	AFAA	
Cc1cc(Cl)c2nccc(N)c2c1	32099441	AACXNUWLLIDMPR-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
FC(F)=C(Cl)Br	63146230	NBYWEYFBDHRDOS-UHFFFAOYSA-N	177.375	2.686	0	50	AFAA	in-vitro
CCc1cc(C(=O)O)ccc1Cl	67802854	FLBWHXRCPBTVTL-UHFFFAOYSA-N	184.622	2.601	0	50	AFAA	
CC(C)C(=O)Nc1cccc(Cl)c1	29804	XJJWNMFVLXRGNJ-UHFFFAOYSA-N	197.665	2.935	0	50	AFAA	
CCC(=O)N[C@H](C)c1ccc(C)cc1	34408474	JVPAIHITKSWVHC-SNVBAGLBSA-N	191.274	2.582	0	50	AFAA	
FC(F)c1ccc(Cl)nc1	75759740	OSQYJPKSEWBNOE-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	in-vitro
CC(=O)OCC1=CC[C@H]2C[C@H]1C2(C)C	100687736	BKATZVAUANSCKN-WDEREUQCSA-N	194.274	2.542	0	50	AFAA	endogenous,in-man
Nc1cc(Cl)ccc1C(F)(F)F	1847411	GXMFVMMXHKXSBI-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
CCNCc1c(F)cccc1Cl	2510324	UYMQEQZDCJUWPU-UHFFFAOYSA-N	187.645	2.589	0	50	AFAA	
O=Cc1cccc(-c2ccc(O)cc2)c1	2528946	OFJMZKYZSGGGPW-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
COc1cc(O)c2ccccc2c1	34596623	CLFHUFDVJZFIDR-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
C[Si](C)(C)C(F)(F)Cl	196089807	DGLFKUGPLIRHCC-UHFFFAOYSA-N	158.651	2.695	0	50	AFAA	
Nc1ccc(Cl)cc1C(F)(F)F	119927	CVINWVPRKDIGLL-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
COc1ccc2ccc(O)cc2c1	389780	UNFNRIIETORURP-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
COC(=O)Nc1ccc(C)c(Cl)c1	396390	QURFKMPDWGGSOK-UHFFFAOYSA-N	199.637	2.827	0	50	AFAA	in-vitro
C[C@H]1C[C@@H](C)CC(C)(C)N1C	59950415	YKINCRKHRQMSIT-BDAKNGLRSA-N	155.285	2.515	0	50	AFAA	
CC[C@]12[C@@H](C)[C@@H]1C2(C)C	101044088	MWNNOABXDFJZFF-OOZYFLPDSA-N	124.227	2.689	0	50	AFAA	
C[C@H]1CC[C@H](C2CCCCC2)NC1	219602872	QTOOFWPEBRDMBP-CMPLNLGQSA-N	181.323	2.955	0	50	AFAA	
C=CC(=O)Nc1ccc2occc2c1	863970589	NGFDZZDEFIQFSE-UHFFFAOYSA-N	187.198	2.557	0	50	AFAA	
Cc1ccc(-c2csnn2)cc1	106134	REVOTHBALZGHSK-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	
CCOC(=O)Nc1ccc(Cl)cc1	393890	WSKXXIMERYQVGJ-UHFFFAOYSA-N	199.637	2.908	0	50	AFAA	in-vitro
CCCCC[C@H]1CCCC1=O	2037559	VNWOJVJCRAHBJJ-VIFPVBQESA-N	154.253	2.936	0	50	AFAA	
CCCCC/C=C/CC(=O)O	2169553	ZBPYTVBKHKUNHG-VOTSOKGWSA-N	156.225	2.598	0	50	AFAA	
COP(OC)N(C(C)C)C(C)C	2526322	KXUMNSXPAYCKPR-UHFFFAOYSA-N	193.227	2.625	0	50	AFAA	in-vitro
CCO[C@@]1(C)CCc2ccccc2O1	44124876	KUIRKYCPFRKRMN-GFCCVEGCSA-N	192.258	2.764	0	50	AFAA	
CCC(=O)N[C@@H](C)c1ccccc1C	70218398	IWWHRKUPPALPOR-JTQLQIEISA-N	191.274	2.582	0	50	AFAA	
O=C1CCCC2(CCCC2)C1	136256993	SAMPGRWOTZZICV-UHFFFAOYSA-N	152.237	2.690	0	50	AFAA	
CCCCOc1cc(O)ccc1OC	225160088	JSUPWXYLZGRLRQ-UHFFFAOYSA-N	196.246	2.580	0	50	AFAA	
CCC(=O)c1ccc(Cl)c(O)c1	238243067	PCGNSKJBBVFPJM-UHFFFAOYSA-N	184.622	2.638	0	50	AFAA	
CCCOc1cc(F)c(C)cc1O	261493566	DRHUPNNBDNGNOX-UHFFFAOYSA-N	184.210	2.629	0	50	AFAA	
Clc1cccc([C@@H]2CCCN2)c1	2582579	SRTPGDGQKPCDMC-JTQLQIEISA-N	181.666	2.765	0	50	AFAA	in-vitro
O[C@H]1C=C(c2ccccc2)CCC1	33505978	ATRDVZTVELRNIP-GFCCVEGCSA-N	174.243	2.615	0	50	AFAA	
CCC[C@@]1(NCC)C[C@H]2CC[C@H]1C2	102191055	LOCDRJVACZRMNN-SDDRHHMPSA-N	181.323	2.955	0	50	AFAA	
CC(=O)c1c(C)[nH]c2ccccc12	40336	VFPVFOXCCXHMCF-UHFFFAOYSA-N	173.215	2.679	0	50	AFAA	in-vitro
CCC(=O)c1ccc(Cl)s1	334210	CSXZVAKERASYSU-UHFFFAOYSA-N	174.652	2.994	0	50	AFAA	in-vitro
CCCC(=O)[C@@H]1CCOC(C)(C)C1	507426	LIZFMFUFFJOVCU-SECBINFHSA-N	184.279	2.561	0	50	AFAA	in-vitro
Fc1ccc(CC(F)(F)F)cc1	1726689	MBWNJPQUMJMRPU-UHFFFAOYSA-N	178.128	2.931	0	50	AFAA	
O=Cc1c(F)cc(F)c(Cl)c1F	36532780	LGBHJSUWGHTAOV-UHFFFAOYSA-N	194.539	2.570	0	50	AFAA	
Cc1c(F)ccc(S)c1F	71792189	GSDJBDIANVNUSN-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
C[Si](C)(C)[C@@]12CCCC[C@@H]1O2	169828413	ZZMCMSCUGYSBFL-IUCAKERBSA-N	170.328	2.575	0	50	AFAA	
O=C(O)c1cc2ccsc2s1	165137	JXHSGSLIUHNKRC-UHFFFAOYSA-N	184.241	2.661	0	50	AFAA	
C[C@@H](N)c1ccc(C(F)(F)F)cc1	338006	GUMZDWPMXGQNBG-ZCFIWIBFSA-N	189.180	2.725	0	50	AFAA	in-vitro
CC(C)=CC(C)C	1699524	VVCFYASOGFVJFN-UHFFFAOYSA-N	98.189	2.609	0	50	AFAA	in-vitro
CCCNCc1cc2ccccc2o1	2496810	LKVZANJAUJOWGI-UHFFFAOYSA-N	189.258	2.932	0	50	AFAA	
O=C1CCCOc2ccc(Cl)cc21	5770890	SWNUBBODNFTNPC-UHFFFAOYSA-N	196.633	2.695	0	50	AFAA	in-vitro
CC[C@H](C)NCc1ccc(C)cc1	8326741	VREWBJMUDAEIED-NSHDSACASA-N	177.291	2.883	0	50	AFAA	in-vitro
CCCc1cc(N)c2ccccc2n1	36075532	AIARCVIPBFNMEW-UHFFFAOYSA-N	186.258	2.770	0	50	AFAA	in-vitro
O=C1CCC(c2ccccc2)CC1	1646477	YKAYMASDSHFOGI-UHFFFAOYSA-N	174.243	2.913	0	50	AFAA	in-vitro
CC(C)(C)c1cccc(N)c1	4242207	DPKTVUKEPNBABS-UHFFFAOYSA-N	149.237	2.566	0	50	AFAA	in-vitro
Cc1cc(-c2ccnc(C)c2)ccn1	13208833	WSTOEGIEWBZMLU-UHFFFAOYSA-N	184.242	2.760	0	50	AFAA	
CC(C)(CO)c1ccc(Cl)cc1	21985860	NJTICDHSNUXDFF-UHFFFAOYSA-N	184.666	2.610	0	50	AFAA	in-vitro
CCc1ccc(C(C)=O)s1	35867	SWFCEJULEUECKJ-UHFFFAOYSA-N	154.234	2.513	0	50	AFAA	in-vitro
CCSC(=O)SCC	392373	MBUCFVKJCBBWRI-UHFFFAOYSA-N	150.268	2.613	0	50	AFAA	in-vitro
CC(=O)c1cc(C(C)C)ccc1O	2572745	SGDUYSKZFFCUOU-UHFFFAOYSA-N	178.231	2.718	0	50	AFAA	in-vitro
Fc1ccc(Cl)c(F)c1F	2584284	QEIDAZALPGAFIS-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	
CCOC(=O)C[C@H](C)c1ccccc1	36456175	SJPWEMZQXWYDSY-JTQLQIEISA-N	192.258	2.743	0	50	AFAA	
CCC[C@H](O)CCc1ccccc1	37465534	BVMATMQPPAAFMG-LBPRGKRZSA-N	178.275	2.780	0	50	AFAA	
CCC1(CC)[C@H]2CC[C@H]1C(=O)C2	101093470	DURCSDMVEWECQG-IUCAKERBSA-N	166.264	2.792	0	50	AFAA	
COc1ccc(Cl)c(F)c1F	149992681	OQRDYVLYQUOVCG-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
C[C@@H]1[C@@H](Nc2cnc[nH]2)CCC[C@H]1C	252536418	IMZVADIYFSRRNX-UTLUCORTSA-N	193.294	2.646	0	50	AFAA	
CC(=O)c1ccc(F)c(Cl)c1	157129	PCJPESKRPOTNGU-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	biogenic,in-vitro
CC1=CC[C@@H]2[C@@H](C1)C2(C)C	2019619	BQOFWKZOCNGFEC-RKDXNWHRSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
c1ccc([C@H]2CCCCN2)cc1	2731858	WGIAUTGOUJDVEI-LLVKDONJSA-N	161.248	2.501	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(CCCO)cc1	19729355	QFIGRGCEUZQJNG-UHFFFAOYSA-N	192.302	2.909	0	50	AFAA	in-vitro
CC(C)(N)CC1Cc2ccccc2C1	33975338	PYDOOGXGXVMZSG-UHFFFAOYSA-N	189.302	2.529	0	50	AFAA	
Fc1cccc2ccoc12	34490453	WPCSQSMSSNPKKB-UHFFFAOYSA-N	136.125	2.572	0	50	AFAA	in-vitro
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](O)(C3)C2	100258765	LBWCITVBZLTEKW-CDECOKDKSA-N	180.291	2.728	0	50	AFAA	
C1=C[C@H]2[C@@H]3CSC[C@H]3[C@H]1[C@@H]1C=C[C@@H]21	230115751	ZTXBUXQLGMIXBD-JKCCIXDMSA-N	190.311	2.584	0	50	AFAA	
O[C@]12CC[C@@H]3CC[C@@H]([C@H]4CC[C@H]1C4)[C@@H]32	257357556	OUYUREZUFUPITK-MCDVFOBDSA-N	192.302	2.584	0	50	AFAA	
Cc1ncc(-c2ccccc2)o1	187577	PXBSHTWLLVDXIH-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	
Clc1nnc(Cl)c2occc12	8764128	GSVXBMHCLBNTFF-UHFFFAOYSA-N	189.001	2.530	0	50	AFAA	
Oc1cc2cc[nH]c2cc1Cl	45820066	ZSLWUFKUPMDLQT-UHFFFAOYSA-N	167.595	2.527	0	50	AFAA	
C[C@H](C(=O)O)[C@@H]1CCC[C@@H](C)C1	149158528	BGPAVAOBLHLBRB-HRDYMLBCSA-N	170.252	2.533	0	50	AFAA	
Cc1c(Cl)cc(CO)cc1Cl	203723650	WEWMLOYTXIJTNL-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
CC[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C	656493129	DWSJULWGCHKIGA-HBNTYKKESA-N	197.322	2.727	0	50	AFAA	
Nc1ccccc1SC(F)(F)F	344635	HIPLFBJHUALLRK-UHFFFAOYSA-N	193.193	2.881	0	50	AFAA	
CC[C@@H](C)c1ccccn1	1675420	YRVJJJKVAKFOJV-MRVPVSSYSA-N	135.210	2.595	0	50	AFAA	
Cc1cc(Cl)c(C)cc1N	12359135	POEANWWEPFQEEF-UHFFFAOYSA-N	155.628	2.539	0	50	AFAA	in-vitro
CCC(C)(C)C1CCC(N)CC1	2558437	KEOJIGZPVOCBMK-UHFFFAOYSA-N	169.312	2.940	0	50	AFAA	in-vitro
COc1ccc2c(C)c(C=O)oc2c1	13483691	OFYPXGKPVZYIIM-UHFFFAOYSA-N	190.198	2.562	0	50	AFAA	
CC(C)[C@@H](C)NCc1ccccc1	19091296	VSTYIEJFRYCKGB-LLVKDONJSA-N	177.291	2.821	0	50	AFAA	in-vitro
Cc1c(Br)cccc1C=O	38866582	HHVUFPUWPWOWOA-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
Cc1ccc2nc([C]3[CH][CH][CH][CH]3)[nH]c2c1	103673335	WBPLYBGFHBRXAY-UHFFFAOYSA-N	195.245	2.625	0	50	AFAA	
Cc1c(Cl)ccc2[nH]cnc12	143982808	RFPIYIJPDBSYMR-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Cc1cc(C)cc([C@H]2CCCN2)c1	3732291	SHGUHZCFMGGKFO-GFCCVEGCSA-N	175.275	2.728	0	50	AFAA	in-vitro
C[C@H]1NC(C)(C)Cc2ccccc21	21952892	JPJDSRANHWZZEB-SECBINFHSA-N	175.275	2.672	0	50	AFAA	in-vitro
Nc1c(Cl)cc(Cl)nc1Cl	39422939	DUJCPIVNSCGBIH-UHFFFAOYSA-N	197.452	2.624	0	50	AFAA	
Cc1ccc(Cl)c(S)c1	71792233	RZQGSFMCSQMPKT-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
O=Cc1cc(Cl)cc(F)c1Cl	96024807	WREBJBYYVPYMOB-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
Fc1cccc(OC(F)F)c1S	263623184	FKYYAIHMBAZAGD-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
N=C(O)[C@@H]1C[C@H]1c1cc(F)ccc1F	334612469	XXOLJZIQGQGPPB-POYBYMJQSA-N	197.184	2.604	0	50	AFAA	
NCc1ccc(-c2cccs2)s1	158800	FHYTVXBZSXZMGD-UHFFFAOYSA-N	195.312	2.935	0	50	AFAA	in-vivo
Cc1ccc2occc2c1	2013351	KCZQNAOFWQGLCN-UHFFFAOYSA-N	132.162	2.741	0	50	AFAA	in-vitro
CCOc1ccc(C(=O)C2CC2)cc1	2541523	GLZVGOOXNYUJMW-UHFFFAOYSA-N	190.242	2.678	0	50	AFAA	
CC(C)=C(C)Br	2556965	DBELOSOZLGEZBM-UHFFFAOYSA-N	149.031	2.695	0	50	AFAA	
c1ccc(-c2ccccn2)cc1	11535683	VQGHOUODWALEFC-UHFFFAOYSA-N	155.200	2.749	0	50	AFAA	
O=C1c2ccccc2-c2ccc(O)cc21	404426	GXUBPHMYNSICJC-UHFFFAOYSA-N	196.205	2.604	0	50	AFAA	in-vitro
CC[C@H](C)c1ccccc1O	2041209	NGFPWHGISWUQOI-QMMMGPOBSA-N	150.221	2.906	0	50	AFAA	in-vitro
Oc1ccc(C(F)F)c(Cl)c1	238713668	ZUOHXLMLQDZRMN-UHFFFAOYSA-N	178.565	2.983	0	50	AFAA	
Fc1ccc(-n2cccc2)cc1	137635	YMAPGGZDHAHLGN-UHFFFAOYSA-N	161.179	2.616	0	50	AFAA	in-vitro
CCCC(=O)[C@H]1CCOC(C)(C)C1	507425	LIZFMFUFFJOVCU-VIFPVBQESA-N	184.279	2.561	0	50	AFAA	in-vitro
COc1ccc2ccccc2c1C=O	1410772	YIQGLTKAOHRZOL-UHFFFAOYSA-N	186.210	2.661	0	50	AFAA	
CCCC[C@H](C)CCC(=O)O	1850363	LEGGANXCVQPIAI-QMMMGPOBSA-N	158.241	2.678	0	50	AFAA	endogenous,in-man
CCc1ccc(O)c(Cl)c1	2016918	QNQRRCHRJHMSLF-UHFFFAOYSA-N	156.612	2.608	0	50	AFAA	
CC(C)(C)[C@@](C)(O)c1ccccc1	3121838	HVYOVJPTWXVNKQ-LBPRGKRZSA-N	178.275	2.940	0	50	AFAA	
O=Cc1ccccc1-c1nccs1	4253784	PFOXNJMCQNJJES-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
Cc1ccc([C@@H]2CNCC2(C)C)cc1	219308796	FGYAAYAZNOUYPJ-LBPRGKRZSA-N	189.302	2.708	0	50	AFAA	
CC(=O)c1cc(C)c(Cl)cc1F	167963	NOYPJFRXHUSDQL-UHFFFAOYSA-N	186.613	2.990	0	50	AFAA	
CCCC(=O)O[C@@H](C)CCC	2001177	DJOCFLQKCMWABC-QMMMGPOBSA-N	158.241	2.518	0	50	AFAA	endogenous,in-man
NC[C@@H](c1ccccc1)C1CCCC1	12375975	NHWNEYSOKMSPAK-ZDUSSCGKSA-N	189.302	2.919	0	50	AFAA	in-vitro
OCC1C23CCCCC12CCCC3	45027868	ZXXPLAXYLVBOSN-UHFFFAOYSA-N	180.291	2.729	0	50	AFAA	
ClC1(Cl)[C@H]2CCOCCC[C@H]21	71785428	VLASSIPHJPETHI-RQJHMYQMSA-N	195.089	2.607	0	50	AFAA	
CC1=NO[C@@H]2CCC=CCC[C@@H]12	104044181	WNDBIHKXFOBPPC-VHSXEESVSA-N	165.236	2.508	0	50	AFAA	
c1nscc1CNC1CCCCC1	687224977	HMBFQYWMFGGSJG-UHFFFAOYSA-N	196.319	2.565	0	50	AFAA	
CCOC(=O)C=C1CCCCCC1	2389381	RAWVIWMURMZEQF-UHFFFAOYSA-N	182.263	2.830	0	50	AFAA	
CCCP(=O)(OCC)OCC	2560580	RUIKOPXSCCGLOM-UHFFFAOYSA-N	180.184	2.663	0	50	AFAA	in-vitro
COc1cc(Cl)c2cc[nH]c2c1	2561214	ROZQWTXWGPFHST-UHFFFAOYSA-N	181.622	2.830	0	50	AFAA	in-vitro
Cc1ccccc1OC(C)C	6071906	ONNCZAPKYZWFHQ-UHFFFAOYSA-N	150.221	2.782	0	50	AFAA	
Cc1cccc(-c2cncc(F)c2)n1	165973857	WDDWALYVVRXAPV-UHFFFAOYSA-N	188.205	2.591	0	50	AFAA	
CCN(CC)[C@H]1[C@H]2C[C@H]3[C@H]1[C@@]3(CC)C2	245312639	WSNIIOHKULYGRI-WJTVCTBASA-N	193.334	2.763	0	50	AFAA	
Cc1csc2ncnc(Cl)c12	159994	UAIXPCWTEUFSNI-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
COc1ccc(SC)cc1S	71792093	MWTBGEISMVEHJC-UHFFFAOYSA-N	186.301	2.706	0	50	AFAA	
Nc1cccc(OCc2ccccc2)c1	119243	IGPFOKFDBICQMC-UHFFFAOYSA-N	199.253	2.848	0	50	AFAA	in-vitro
CC(=O)c1c(O)ccc2ccccc12	164887	VUIOUIWZVKVFCI-UHFFFAOYSA-N	186.210	2.748	0	50	AFAA	in-vitro
Oc1cccnc1CCc1ccccc1	186292	KLUVOVVACZMJNX-UHFFFAOYSA-N	199.253	2.572	0	50	AFAA	biogenic
CC(C)c1cccc(C(=O)O)c1	1689869	DLYVSJDCQZVKMD-UHFFFAOYSA-N	164.204	2.508	0	50	AFAA	in-vitro
CC[C@@H](N)Cc1ccc(Cl)cc1	5925782	BDZUAWTZJXBMLX-SNVBAGLBSA-N	183.682	2.620	0	50	AFAA	in-vitro
COc1ccc(C)c(Cl)c1	410286	ZMZVVVASCILFJL-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
CNCc1c(Cl)cccc1Cl	576121	FPHGYJYIACPGRK-UHFFFAOYSA-N	190.073	2.713	0	50	AFAA	in-vitro
NCC(c1ccccc1)c1ccccc1	1641291	RXMTUVIKZRXSSM-UHFFFAOYSA-N	197.281	2.777	0	50	AFAA	in-vivo
Cc1cccc([C@@H]2CCCCN2)c1	2577408	YKFXSWPGGIAPSM-LBPRGKRZSA-N	175.275	2.810	0	50	AFAA	in-vitro
C[C@H](NCC1CC1)c1ccccc1	4473806	DBZLFDOJZXGGBF-JTQLQIEISA-N	175.275	2.747	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1C=CCCC1	34076423	IGUWAWPWEGILKR-SECBINFHSA-N	197.278	2.620	0	50	AFAA	
CC(C)(C)Oc1cccc(Cl)n1	44583829	PLDRTFJRLUKTTA-UHFFFAOYSA-N	185.654	2.912	0	50	AFAA	
Nc1ccc(SC(F)(F)F)cc1	153515	OHHHTUXVBNGOGI-UHFFFAOYSA-N	193.193	2.881	0	50	AFAA	in-vitro
CC(=O)c1ccc(C(F)(F)F)cc1	163146	HHAISVSEJFEWBZ-UHFFFAOYSA-N	188.148	2.908	0	50	AFAA	biogenic,in-vitro
Nc1ccc2cccc3c2c1CC3	2168057	OUYJCKISKGRXRJ-UHFFFAOYSA-N	169.227	2.521	0	50	AFAA	in-vitro
O=C1CC[C@H](C2CCCC2)C1	2566586	KCQKDYIMZAIYIP-VIFPVBQESA-N	152.237	2.546	0	50	AFAA	in-vitro
CC1(C)CNc2ccc(F)cc21	71484948	OJVRHJFNQKFPBY-UHFFFAOYSA-N	165.211	2.529	0	50	AFAA	
CCC[C@H]1CCO[C@H](C)S1	157429	GKGOLPMYJJXRGD-YUMQZZPRSA-N	160.282	2.655	0	50	AFAA	endogenous,in-man
CC[n+]1c(C)sc2cc(C)ccc21	294935	NCEFXZOXIZTTOJ-UHFFFAOYSA-N	192.307	2.826	0	50	AFAA	
c1coc(CNC2CCCCC2)c1	316926	JHGGKHHNNMLMKP-UHFFFAOYSA-N	179.263	2.702	0	50	AFAA	in-vitro
CCCC(=O)C(CC)CC	2004067	QMQBUTKELHAKRH-UHFFFAOYSA-N	142.242	2.792	0	50	AFAA	
O=C1CCCCCCCCCC[C@@H]1O	4582857	ILXGGSZKFJMVAQ-NSHDSACASA-N	198.306	2.831	0	50	AFAA	
CC(C)=CCC(C)(C)CCO	17473681	NEOKGLHRALIDLS-UHFFFAOYSA-N	156.269	2.751	0	50	AFAA	
c1ccc2c(NC[C@H]3CO3)cccc2c1	200158938	XAAQUYNDCDCWBJ-NSHDSACASA-N	199.253	2.651	0	50	AFAA	
NCCc1ccc(-c2ccccc2)cc1	1592607	WHPLBPSDTIZFSX-UHFFFAOYSA-N	197.281	2.855	0	50	AFAA	in-vitro
CCCS[C@H](C)CC	2166561	ZGVPENKHDNEGTK-SSDOTTSWSA-N	132.272	2.928	0	50	AFAA	
CC(C)Cc1ccc(O)cc1	3848654	GDEHXPCZWFXRKC-UHFFFAOYSA-N	150.221	2.591	0	50	AFAA	in-vitro
CCCOc1cccc(F)c1F	16158910	NWZJQVBKARIQNT-UHFFFAOYSA-N	172.174	2.754	0	50	AFAA	
CCCNc1ccc(F)c(F)c1	19918380	JTFNHBYGSXIRIB-UHFFFAOYSA-N	171.190	2.787	0	50	AFAA	
c1ccc(OCc2cccnc2)cc1	39234560	QWAMJXOIACKDRQ-UHFFFAOYSA-N	185.226	2.661	0	50	AFAA	
CCCOc1ncc(Cl)cc1C	261494516	ZNQKCMXFWCIAGQ-UHFFFAOYSA-N	185.654	2.832	0	50	AFAA	
CC(=O)c1cc(-c2ccccc2)no1	123901	SOHVRTPQGGXAQS-UHFFFAOYSA-N	187.198	2.544	0	50	AFAA	in-vitro
CC(=O)c1c[nH]c2cc(C)ccc12	35605603	IFTSIDSUDOEALA-UHFFFAOYSA-N	173.215	2.679	0	50	AFAA	
c1cnc2[nH]c(C3CCC3)cc2c1	91690297	ZYIUZWKLXOVOQL-UHFFFAOYSA-N	172.231	2.830	0	50	AFAA	
CC(C)c1cccc(N)c1F	137696013	IYIIKUFAIFIFTK-UHFFFAOYSA-N	153.200	2.531	0	50	AFAA	
CC1(c2cc(N)c(O)cc2Cl)CC1	616582594	BPLWETWGJIBTPJ-UHFFFAOYSA-N	197.665	2.679	0	50	AFAA	
CCC(=O)Nc1ccc(Cl)cc1	399564	FFHGCIYKPNISDY-UHFFFAOYSA-N	183.638	2.689	0	50	AFAA	
CC(C)(C)NC(=O)Nc1ccccc1	408049	OXCSCSQUAKQKMY-UHFFFAOYSA-N	192.262	2.607	0	50	AFAA	
O=Cc1nccc2c1[nH]c1ccccc12	1744165	CHQBGSRZQLMDEX-UHFFFAOYSA-N	196.209	2.529	0	50	AFAA	
CCCCCC[C@H](C)CO	2504768	IGVGCQGTEINVOH-VIFPVBQESA-N	144.258	2.585	0	50	AFAA	in-vitro
Cc1cc2c(F)c(F)ccc2[nH]1	2512982	LTYZOUVRTGPHQM-UHFFFAOYSA-N	167.158	2.755	0	50	AFAA	in-vitro
CC(C)=C[C@H]1C[C@H](C)CCO1	4082316	CZCBTSFUTPZVKJ-ZJUUUORDSA-N	154.253	2.768	0	50	AFAA	endogenous,in-man
CC[C@H](C)c1ccc(O)cc1	1577205	ZUTYZAFDFLLILI-QMMMGPOBSA-N	150.221	2.906	0	50	AFAA	in-vitro
CC(=O)c1ccc(C)c(C)c1	2568010	WPRAXAOJIODQJR-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	in-vitro
C(=C/c1cccs1)\c1ccn[nH]1	4301780	FOHWAQGURRYJFK-ONEGZZNKSA-N	176.244	2.642	0	50	AFAA	
CC1(C)C[C@@]1(C(=O)O)c1cccs1	19089309	PYCZYXYIEAWQSJ-JTQLQIEISA-N	196.271	2.500	0	50	AFAA	in-vitro
Cc1cc(C)cc(Cl)c1	1846534	FKKLHLZFSZGXBN-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	in-vitro
[C-]#[N+]c1ccc(Cl)cc1	95670292	QPPCIPBFKQOIMT-UHFFFAOYSA-N	137.569	2.891	0	50	AFAA	in-vitro
CCCc1c[nH]c2c(OC)nccc12	205014568	KQCRJWLPCLHEMJ-UHFFFAOYSA-N	190.246	2.524	0	50	AFAA	
CCOC(=O)[C@@H]1[C@H]2CCC=CCC[C@H]21	101445784	BAOUWGVQCUYLAA-URLYPYJESA-N	194.274	2.542	0	50	AFAA	
Oc1ccc([C@H]2CC2(F)F)cc1	196840363	WKVWPAYFCAHTQL-MRVPVSSYSA-N	170.158	2.515	0	50	AFAA	
CC1(c2cc(C(=O)O)ccc2F)CC1	1875341806	JFLPKMMVFKXIHH-UHFFFAOYSA-N	194.205	2.575	0	50	AFAA	
CCCC(=O)OCc1ccccc1	388080	VONGZNXBKCOUHB-UHFFFAOYSA-N	178.231	2.530	0	50	AFAA	endogenous,in-man
CC[C@@](C)(O)CCC(C)C	2039430	HVPGGLNDHUWMLS-SECBINFHSA-N	144.258	2.584	0	50	AFAA	in-vitro
CC[C@@H](C)C(=O)[C@H](C)CC	2584592	VZXXYILNWWRSGE-HTQZYQBOSA-N	142.242	2.648	0	50	AFAA	
CC[C@@H](C)c1ccc(OCCO)cc1	5922779	XMPKZDNQLSEWRU-SNVBAGLBSA-N	194.274	2.571	0	50	AFAA	
CC(/C=C/c1ccccc1)=C\C(=O)O	12342767	QBUCMPDJJMSFCR-XBLVEGMJSA-N	188.226	2.731	0	50	AFAA	
CCSc1nc2ccc(C)cc2[nH]1	13284625	DFRHBUFOZJREHX-UHFFFAOYSA-N	192.287	2.983	0	50	AFAA	
CCC1=NO[C@@H](c2ccccc2)C1	34540547	ZHHOTMLQQIDFAL-LLVKDONJSA-N	175.231	2.914	0	50	AFAA	
Cc1c(F)c(C)c(F)c(C=O)c1F	217456629	NKWMSSLDNQBQJS-UHFFFAOYSA-N	188.148	2.533	0	50	AFAA	
C[C@@H](O)CC(C)(C)c1ccccc1	2032329	NCYQVRNLBAYSLE-SNVBAGLBSA-N	178.275	2.735	0	50	AFAA	
CCC(CC)[C@@H]1CCCCN1	3734659	WDIGSSBTCZVWBL-JTQLQIEISA-N	155.285	2.565	0	50	AFAA	in-vitro
CC(C)CCOc1ccccc1CN	22209986	VFGAFGJOOSZYOJ-UHFFFAOYSA-N	193.290	2.570	0	50	AFAA	in-vitro
COc1ccccc1[C@@H](O)CC(C)C	32008953	WYYHBYUPCJFKBQ-NSHDSACASA-N	194.274	2.775	0	50	AFAA	in-vitro
Cc1nc(Cl)c2cc(F)ccc2n1	38534269	GVNJOQDCIFAIOG-UHFFFAOYSA-N	196.612	2.731	0	50	AFAA	
O=Cc1ccc(-c2ccccc2F)o1	569870	KGGOAPVMWNGAQS-UHFFFAOYSA-N	190.173	2.898	0	50	AFAA	in-vitro
CC[C@H](C)[C@@H](CO)c1ccccc1	1648970	BPCBJIKKAINGQY-CMPLNLGQSA-N	178.275	2.809	0	50	AFAA	
CC(C)(C)c1ccccc1O	2012739	WJQOZHYUIDYNHM-UHFFFAOYSA-N	150.221	2.690	0	50	AFAA	in-vitro
c1coc(-c2ccc3[nH]ncc3c2)c1	2526938	LAMFLSORFDHFFB-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	in-vitro
O=C1CC[C@@H](c2ccccc2)C1	32005926	MFBXYJLOYZMFIN-SNVBAGLBSA-N	160.216	2.523	0	50	AFAA	in-vitro
Cc1cc2c(Cl)c(F)cnc2[nH]1	85344418	IUUCGVQZEADVHH-UHFFFAOYSA-N	184.601	2.664	0	50	AFAA	
C=Cc1ccc([Si](C)(C)C)cc1	195775434	OXHSYXPNALRSME-UHFFFAOYSA-N	176.335	2.875	0	50	AFAA	
O=Cc1cc2nc(Cl)ccc2s1	306654654	JYFYROGKTGLPQQ-UHFFFAOYSA-N	197.646	2.762	0	50	AFAA	
CC(=O)c1ccc(Cl)s1	35873	HTZGPEHWQCRXGZ-UHFFFAOYSA-N	160.625	2.604	0	50	AFAA	in-vitro
C[C@@H](CC(=O)O)CC(C)(C)C	394379	OILUAKBAMVLXGF-ZETCQYMHSA-N	158.241	2.533	0	50	AFAA	
CC(C)(C)OC(=O)c1ccsc1	33359017	YPPDPANYMIUZJG-UHFFFAOYSA-N	184.260	2.703	0	50	AFAA	
O[C@@H]1CC[C@]23C=C[C@@]2(CCCC3)C1	101036681	QFYIUKGKAKXHIP-UTUOFQBUSA-N	178.275	2.648	0	50	AFAA	
Oc1ccccc1-c1ccccc1O	388104	IMHDGJOMLMDPJN-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	biogenic,in-vitro
Cc1ccnc2ccccc12	1666750	MUDSDYNRBDKLGK-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
Cc1cccc(Br)c1F	2540154	LZVNGSFAHGKCDM-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
CC[C@H](C)C[C@@H](CC)OC(C)=O	44075690	KCEXFYWUSJAMSL-WCBMZHEXSA-N	172.268	2.764	0	50	AFAA	in-vitro
C=Cc1ccc(Br)cc1O	216704057	HJAWAZMJDCZCOT-UHFFFAOYSA-N	199.047	2.798	0	50	AFAA	
C[C@@H]1CCNC[C@@H]1C1CCCCC1	219602262	PGYCKPYFTAJYEI-PWSUYJOCSA-N	181.323	2.812	0	50	AFAA	
CC[C@H](C)O[C@@H]1CC(=O)CCC1(C)C	725358958	AMNPPUYPSZNANK-GXSJLCMTSA-N	198.306	2.949	0	50	AFAA	
Clc1cnc2ccccc2c1	1693309	FLORQCMDMHHIHN-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
O=Cc1ccc(OC2CCCC2)cc1	2798986	YURIAUHHAZFYPA-UHFFFAOYSA-N	190.242	2.821	0	50	AFAA	in-vitro
O=C(O)c1cc2cc[nH]c2cc1Cl	19873030	PNQNYTQRGUBNTG-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC(C)(C)[C@H]1CC[C@H](C(=O)O)CC1	100026204	QVQKEGYITJBHRQ-DTORHVGOSA-N	184.279	2.924	0	50	AFAA	
FC(F)(F)Oc1ccccc1S	167123	CIIRSPLZNQRPGX-UHFFFAOYSA-N	194.177	2.874	0	50	AFAA	in-vitro
O=Cc1ccc2cc(Cl)ccc2n1	1526660	MDISQESZDBPYRY-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
CC1=CC[C@H]2[C@H](C1)C2(C)C	2019620	BQOFWKZOCNGFEC-IUCAKERBSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
Cc1ccc([C@@](C)(O)C2CC2)cc1	2169890	IJYCFWNBUFSFNP-GFCCVEGCSA-N	176.259	2.613	0	50	AFAA	in-vitro
CCCc1ccc2cccnc2c1O	14807173	OKPSVYHYNXVYED-UHFFFAOYSA-N	187.242	2.893	0	50	AFAA	in-vitro
c1coc(-c2onc3c2CCCC3)c1	38220776	MFJDMGBAMJLOAV-UHFFFAOYSA-N	189.214	2.813	0	50	AFAA	
Fc1cc(Cl)c2[nH]ccc2c1	96321114	JNIKEWVPWIHUOG-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	in-vitro
CCC1CCC(=CC(=O)OC)CC1	133855789	NIIGASPMBLVIOP-UHFFFAOYSA-N	182.263	2.686	0	50	AFAA	
CCCC[C@H]1OC(=O)C2=CCCC[C@@H]21	2555622	UPJFTVFLSIQQAV-GXSJLCMTSA-N	194.274	2.829	0	50	AFAA	endogenous,in-man
CC(C)(C)C(=O)Nc1cccc(F)c1	2565726	MUTPRGMDSOTCJF-UHFFFAOYSA-N	195.237	2.810	0	50	AFAA	in-vitro
O=C(O)c1ccc(-c2ccsc2)o1	4299331	JBPGCCPYLDMCHQ-UHFFFAOYSA-N	194.211	2.706	0	50	AFAA	
CCCCN(C)c1ccc(C=O)cc1	20079020	CJUNJTPNOCDBFN-UHFFFAOYSA-N	191.274	2.735	0	50	AFAA	
C[C@@H]1C[C@H]2CCCC[C@H]2CC1=O	105100498	MHEYINGBKKDJJK-BBBLOLIVSA-N	166.264	2.792	0	50	AFAA	
c1ccc([C@H]2NCC23CCCC3)cc1	261508815	XEVSADJJDHDHGO-GFCCVEGCSA-N	187.286	2.891	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C/[C@H]1C[C@H]1c1ccccc1	575602117	ITYOUOTXHSCWHU-JYLGIWJRSA-N	189.214	2.581	0	50	AFAA	
Clc1ccccc1-n1ccnc1	157127	ZGGZGKAVJNFVHE-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
O=C1CCC(C2CCC(=O)CC2)CC1	225803	OQIDYCVWAFZRTR-UHFFFAOYSA-N	194.274	2.505	0	50	AFAA	in-vitro
CC(=O)CCSc1ccccc1	1677447	AMQQWFLSHDKPPI-UHFFFAOYSA-N	180.272	2.758	0	50	AFAA	
CC(=O)c1ccc(OCC(C)C)cc1	2571624	ACRYHNAGXRLMAC-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	in-vitro
CC(C)(C)[C@H](N)c1ccccc1	5284141	INGIGRKEXZOVTB-SNVBAGLBSA-N	163.264	2.733	0	50	AFAA	in-vitro
Cn1c(C=O)cc2cc(Cl)ccc21	16941659	SNHRITPGIZRMKC-UHFFFAOYSA-N	193.633	2.644	0	50	AFAA	in-vitro
O=Cc1c(Cl)ccc2ccncc12	95631023	AJYNENPSACLPFI-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
CCCC[C@H](O)[C@H](C)CC	2164167	MJOKZMZDONULOD-BDAKNGLRSA-N	144.258	2.584	0	50	AFAA	in-vitro
C1CCC([C@@H]2CCCNC2)CC1	2526860	LEQKPQQOCKLKHK-LLVKDONJSA-N	167.296	2.566	0	50	AFAA	in-vitro
C[C@@]12CC=CC[C@]1(C)CC(=O)C2	43761732	NAJWWFVAXVYPJR-PHIMTYICSA-N	164.248	2.712	0	50	AFAA	
CCCCOc1ncccc1Cl	85365965	WKHWRUVMZFLCPX-UHFFFAOYSA-N	185.654	2.914	0	50	AFAA	
Cc1c(CO)[nH]c2ccc(Cl)cc12	250111	QVGOHWPJESAKBZ-UHFFFAOYSA-N	195.649	2.622	0	50	AFAA	in-vitro
O=Cc1ccc(Cl)cc1Cl	478344	YSFBEAASFUWWHU-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	in-vitro
Cc1ccc2ccccc2c1O	1594725	SRJCJJKWVSSELL-UHFFFAOYSA-N	158.200	2.854	0	50	AFAA	
CC(=O)O[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2	1597167	JUWUWIGZUVEFQB-SCVCMEIPSA-N	196.290	2.764	0	50	AFAA	biogenic,in-vitro
CC(C)=CC(C)(C)C	2041107	LAAVYEUJEMRIGF-UHFFFAOYSA-N	112.216	2.999	0	50	AFAA	
CCC(CC)CC[C@@H](O)CC	2164138	JWZFCOOWAQHCBP-JTQLQIEISA-N	158.285	2.974	0	50	AFAA	in-vitro
C[C@@H]1CC[C@@H](C)C(C)(C)C1=O	3074768	GVDYGYUYWPAHKB-HTQZYQBOSA-N	154.253	2.648	0	50	AFAA	
C[C@H]1CC[C@@H](C)C(C)(C)C1=O	4829840	GVDYGYUYWPAHKB-JGVFFNPUSA-N	154.253	2.648	0	50	AFAA	
C[C@@H]1CCCc2cc(O)ccc21	4831107	JXRTURJQVVCXIT-MRVPVSSYSA-N	162.232	2.832	0	50	AFAA	
CCN[C@@H](CC)c1ccc(OC)cc1	5235724	XBFZYRMVEHPXLF-LBPRGKRZSA-N	193.290	2.756	0	50	AFAA	in-vitro
Oc1ccc2nc(Cl)sc2c1	34356383	DCQROWYFLXIWEB-UHFFFAOYSA-N	185.635	2.655	0	50	AFAA	in-vitro
Nc1ccc(-c2cccc(C=O)c2)cc1	1260131	QFMWHDGAKWMCOW-UHFFFAOYSA-N	197.237	2.748	0	50	AFAA	
CCCCOC(=O)c1ccsc1	2525328	PNELMESXUGBLMJ-UHFFFAOYSA-N	184.260	2.705	0	50	AFAA	
CCN(c1ccccc1)C(C)C	2564784	LHGCJZLKSBOOTD-UHFFFAOYSA-N	163.264	2.921	0	50	AFAA	
Fc1nc(F)c(Cl)cc1Cl	2585564	AYTUSKIZXVPKBR-UHFFFAOYSA-N	183.972	2.667	0	50	AFAA	in-vitro
CC[C@@H](N)c1ccc(C)c(C)c1	4298908	WCTLOIPMQALXLC-LLVKDONJSA-N	163.264	2.713	0	50	AFAA	in-vitro
CO/C(C)=C/c1ccccc1	4794994	NYXONXCTWDTZDP-CMDGGOBGSA-N	148.205	2.694	0	50	AFAA	
Oc1cc(Cl)ccc1-c1ccno1	75598499	QOAUHUZBNWNKBU-UHFFFAOYSA-N	195.605	2.701	0	50	AFAA	
CC1(C)CC(=O)c2cccc(F)c21	84767491	JWPBSHXDWNOBPC-UHFFFAOYSA-N	178.206	2.690	0	50	AFAA	
C=CC(=O)N[C@H]1CCC[C@H]1C(C)(C)C	1336681011	IIWOUYGGUKHQDO-ZJUUUORDSA-N	195.306	2.503	0	50	AFAA	
CC(C)N(C(C)C)C(C)C	1849894	RKBCYCFRFCNLTO-UHFFFAOYSA-N	143.274	2.514	0	50	AFAA	
CC/C=C/CCOC(=O)CCC	1850598	ZCHOPXVYTWUHDS-AATRIKPKSA-N	170.252	2.686	0	50	AFAA	in-vitro,metabolite
CCCCCCOC(=O)CCC	2035981	XAPCMTMQBXLDBB-UHFFFAOYSA-N	172.268	2.910	0	50	AFAA	endogenous,in-man
CCc1ccc(NC(=O)C2CC2)cc1	3108055	UYOCEBTZOYTBFT-UHFFFAOYSA-N	189.258	2.598	0	50	AFAA	
CC[C@@H]1CCc2ccccc2C1=O	4530510	FTXPVDXMMIPDMC-SECBINFHSA-N	174.243	2.842	0	50	AFAA	
Cc1cccc2cccc(N)c12	71256849	SUFOAQYKYNPROP-UHFFFAOYSA-N	157.216	2.730	0	50	AFAA	
C[C@@H]1CC[C@@H](C2CCCC2)CN1	235342165	HGPFSZCYHPLMEF-MWLCHTKSSA-N	167.296	2.565	0	50	AFAA	
O=C(c1ccccc1)c1ccccc1O	388047	HJIAMFHSAAEUKR-UHFFFAOYSA-N	198.221	2.623	0	50	AFAA	in-vitro
Cc1ccc(C(C)C)c(O)c1C(=O)O	389607	FNWNGQGTFICQJU-UHFFFAOYSA-N	194.230	2.522	0	50	AFAA	in-vitro
CC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	1405838	SESKHXRAACJREI-GHMZBOCLSA-N	178.206	2.518	0	50	AFAA	in-vitro
CC(C)CCCC(C)(C)O	2545280	HGDVHRITTGWMJK-UHFFFAOYSA-N	144.258	2.584	0	50	AFAA	
Cc1cccc(C[C@@H]2CCCCN2)c1	2582636	JHOMCRVWZINNGV-ZDUSSCGKSA-N	189.302	2.680	0	50	AFAA	in-vitro
Cc1ccc(Br)c(C=O)c1	16054469	UWGFRLQHWDMILE-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
Nc1nc(-c2ccc(F)cc2)cs1	126157	WSOKJBHBMAGBIP-UHFFFAOYSA-N	194.234	2.531	0	50	AFAA	biogenic,in-vitro
Cc1ccc(-n2cccc2C=O)cc1	165484	LASYAEOJPVQNFO-UHFFFAOYSA-N	185.226	2.598	0	50	AFAA	in-vitro
Cc1cc(O)c(Cl)cc1C	404321	PSOJLBXHRBFLLQ-UHFFFAOYSA-N	156.612	2.662	0	50	AFAA	in-vitro
O=C(c1ccc(F)cc1)C(F)(F)F	1601804	LUKLMXJAEKXROG-UHFFFAOYSA-N	192.111	2.571	0	50	AFAA	
CC(C)[C@@H]1CC[C@H](C)C(=O)C1	1626971	GCRTVIUGJCJVDD-DTWKUNHWSA-N	154.253	2.648	0	50	AFAA	endogenous,in-man
Cc1ccn(-c2ccc(Cl)cc2)n1	40456636	PFUGSJQNCXAWQX-UHFFFAOYSA-N	192.649	2.834	0	50	AFAA	in-vitro
C[Si](C)(C)/C=C/Br	170154204	FKXCNOSKBLGEMQ-SNAWJCMRSA-N	179.133	2.772	0	50	AFAA	
CCCCCC	1532209	VLKZOEOYAKHREP-UHFFFAOYSA-N	86.178	2.587	0	50	AFAA	endogenous,in-man
S=c1[nH]c2ccccc2nc1S	1699985	YFBUDXNMBTUSOC-UHFFFAOYSA-N	194.284	2.581	0	50	AFAA	
CCOC(=O)[C@H]1[C@H]2CCCCC=C[C@@H]21	33849093	KLGKNWAEEGYELT-GARJFASQSA-N	194.274	2.542	0	50	AFAA	
CCCOc1ccc(Cl)cn1	83610001	MURBXIRDZWJMNN-UHFFFAOYSA-N	171.627	2.524	0	50	AFAA	in-vitro
Oc1ccc(OCC2CC2)c(Cl)c1	95723348	UEPDUBBJXPLRQY-UHFFFAOYSA-N	198.649	2.834	0	50	AFAA	in-vitro
C=Cc1ccc(Cn2ccnc2)cc1	139788469	RURRSGMFTZVXKB-UHFFFAOYSA-N	184.242	2.574	0	50	AFAA	
c1ccc([C@@H]2CNCC23CCC3)cc1	307162777	YNPSPQNUPOBTPH-LBPRGKRZSA-N	187.286	2.544	0	50	AFAA	
Cc1cccc2c1N[C@@H](C)[C@@H]2C	1644616	IUWFIUDNAUTXKR-IUCAKERBSA-N	161.248	2.913	0	50	AFAA	
CCCCCC[C@@H]1OC[C@H](C)O1	1693633	GFNFPBSXMBRHRU-VHSXEESVSA-N	172.268	2.718	0	50	AFAA	endogenous,in-man
FC(F)(F)c1ccc2[nH]cnc2c1	5479670	HUCHIALSXSAECU-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	
Cc1ccc2ccc(C)nc2c1	11535760	QXKPLNCZSFACPU-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	
CCOc1ccc2cc(O)ccc2c1	39119948	WIIBBUOXRNBMDS-UHFFFAOYSA-N	188.226	2.944	0	50	AFAA	
[C-]#[N+]c1ccc(F)cc1F	95698189	HVMAPJIREWOWSJ-UHFFFAOYSA-N	139.104	2.516	0	50	AFAA	in-vitro
CC/C=C/CC(=O)OCCCC	117019449	XZKZOAYDHBSAQW-FNORWQNLSA-N	170.252	2.686	0	50	AFAA	
CCC[C@@H](C)c1ccc(C(N)=O)cc1	393432	XQKYHGCVQBOLLW-SECBINFHSA-N	191.274	2.689	0	50	AFAA	
CCO/C=C/c1ccccc1	1664512	FZHNODDFDJBMAS-CMDGGOBGSA-N	148.205	2.694	0	50	AFAA	
CCCC[C@H](O)[C@@H](C)CC	2164163	MJOKZMZDONULOD-IUCAKERBSA-N	144.258	2.584	0	50	AFAA	in-vitro
Cc1ccccc1[C@@H](N)C(C)C	37466875	KTSORSWDZIRSHJ-NSHDSACASA-N	163.264	2.651	0	50	AFAA	in-vitro
CCCCOc1c(C)cccc1N	85477202	PLAKKGDMLKSGCE-UHFFFAOYSA-N	179.263	2.756	0	50	AFAA	in-vitro
Cc1[nH]nc(C2CC2)c1-c1cccnc1	426490336	QFRXRPGZYCKTNS-UHFFFAOYSA-N	199.257	2.658	0	50	AFAA	
CC(C)(C)[C@H]1COC([C@H]2C=CCC2)=N1	1857524222	XBNJOZDIIKVFHB-VHSXEESVSA-N	193.290	2.796	0	50	AFAA	
CC(C)[C@@H](C(=O)O)c1ccccc1	4578881	HDLQGISFYDYWFJ-SNVBAGLBSA-N	178.231	2.511	0	50	AFAA	in-vitro
Cc1nc(-c2ccccc2O)cs1	12359633	LYLPLPWQCLBGHW-UHFFFAOYSA-N	191.255	2.824	0	50	AFAA	in-vitro
Cc1cccc2ccncc12	24602287	IEZFKBBOGATCFW-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
Cc1ccc2c(n1)C(C)(C)CC2	45027877	KCZRDZRKJFJQOT-UHFFFAOYSA-N	161.248	2.614	0	50	AFAA	
CC[C@H](C(=O)O)[C@H]1CC[C@H](C)C1	685951719	ZNWRQNUVCSLOSZ-CIUDSAMLSA-N	170.252	2.533	0	50	AFAA	
COc1ccc(C(C)C)cc1C=O	2384125	FPZHOBMVPBJNKL-UHFFFAOYSA-N	178.231	2.631	0	50	AFAA	
C[C@H]1CC(c2ccncc2)C[C@H](C)O1	15782076	FUISWSBRNRFXKR-UWVGGRQHSA-N	191.274	2.753	0	50	AFAA	
O=C(O)[C@@H]1C[C@@H]1c1cccc(Cl)c1	32009419	YGWYJGWUNQIPPV-RKDXNWHRSA-N	196.633	2.528	0	50	AFAA	in-vitro
CSc1nc2c(s1)CCCC2	71773974	JMIHZQAANSBEKN-UHFFFAOYSA-N	185.317	2.744	0	50	AFAA	
Cc1cccc(N)c1OCC(C)C	85477230	MCJJKFPXMTVJBY-UHFFFAOYSA-N	179.263	2.612	0	50	AFAA	in-vitro
C[C@H]1CCc2c(C(=O)O)csc2C1	548746	SPYKIQRRGBUFSE-LURJTMIESA-N	196.271	2.571	0	50	AFAA	in-vitro
Cc1cc(F)cc(Cl)c1	2507094	FKHVWXNPDWQSIT-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
Cc1ccc2ccc(F)cc2n1	2583407	AYSKNDXTWPNRKG-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
FC(F)Oc1ccc(Cl)cc1	19735925	SYJQEQBXNOPBAT-UHFFFAOYSA-N	178.565	2.941	0	50	AFAA	in-vitro
CC(C)c1ccc2c(c1)C(=O)CCO2	36438354	MLPVSWHFLUXLDB-UHFFFAOYSA-N	190.242	2.775	0	50	AFAA	in-vitro
Cc1ccc(NC(=O)C(C)(C)C)cc1	401778	AJDJGYGXHCQGSM-UHFFFAOYSA-N	191.274	2.980	0	50	AFAA	
c1ccc(S[C@H]2CCCNC2)cc1	2559471	MIRYNHKEQYZFKF-NSHDSACASA-N	193.315	2.531	0	50	AFAA	in-vitro
C[C@@H]1CC(C)(C)N[C@H]2CCCC[C@@H]21	143558404	UQWGRGFEKLDWFD-MXWKQRLJSA-N	181.323	2.953	0	50	AFAA	
OCCc1ccc(Cl)cc1Cl	395545	JIJGKPVJAALUQQ-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
Cc1cc(N)ccc1C(F)(F)F	71790301	YTMVUFIFISNHDB-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	in-vitro
CC[C@@H]1Oc2ccc(Cl)cc2C1=O	113208502	CQVKEKHEPKVJCP-QMMMGPOBSA-N	196.633	2.694	0	50	AFAA	
C=C(Cl)C(F)(Cl)Cl	113846553	IAOGXBHBKZGVGJ-UHFFFAOYSA-N	163.406	2.840	0	50	AFAA	
C=Cc1cc(OC)ccc1Cl	148444327	LGGTWIHHDIQHPT-UHFFFAOYSA-N	168.623	2.992	0	50	AFAA	
O=C(c1ccccc1)C(F)(F)Cl	1675410	MNOONJNILVDLSW-UHFFFAOYSA-N	190.576	2.701	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)c1ccc(F)cc1	2379366	ZZLARVGXLOCKHG-UHFFFAOYSA-N	196.221	2.781	0	50	AFAA	in-vitro
Clc1cc(C2CC2)nc(Cl)n1	38579943	AHFIMFQPGXQFIH-UHFFFAOYSA-N	189.045	2.661	0	50	AFAA	in-vitro
Cc1cc(C=O)cc2c1OC(C)(C)C2	40545605	FBJOEQPHTJSHFH-UHFFFAOYSA-N	190.242	2.521	0	50	AFAA	
C/C=C\CCCC	57988135	OTTZHAVKAVGASB-HYXAFXHYSA-N	98.189	2.753	0	50	AFAA	in-vitro
O[C@@H]1CC[C@]23CCCC[C@]2(CC3)C1	101036661	GKVCHKMWBWGAAV-WOPDTQHZSA-N	180.291	2.872	0	50	AFAA	
Clc1ncnc2c(Cl)cccc12	1690743	LGRUYTZVYJCUTH-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Clc1cccc2ncnc(Cl)c12	1691593	PCCZEWAQRDIOKD-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Clc1nsc2ccccc12	2380704	BCPVKLRBQLRWDQ-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
COc1cccc(-c2ccccc2N)c1	2574091	JMQIDJIQNGOLKM-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
Fc1cncc(-c2ccccc2)c1	47207829	PCPOYBUASKBNLM-UHFFFAOYSA-N	173.190	2.888	0	50	AFAA	in-vitro
C[C@H]1[C@H](C)CCC[C@H]1Nc1cnc[nH]1	252536416	IMZVADIYFSRRNX-KXUCPTDWSA-N	193.294	2.646	0	50	AFAA	
COC(=O)CC1C[C@H](C)C[C@@H](C)C1	685951652	XOLRUJPRQJRGCH-RKDXNWHRSA-N	184.279	2.622	0	50	AFAA	
CC[C@H](C)[C@H](CO)c1ccccc1	1648972	BPCBJIKKAINGQY-JQWIXIFHSA-N	178.275	2.809	0	50	AFAA	
COc1ccccc1C(C)C	1704115	NNZRVXTXKISCGS-UHFFFAOYSA-N	150.221	2.819	0	50	AFAA	
CCC(=O)c1cc(Cl)c(C)cc1O	2576893	OXDGCXYTPWZPNT-UHFFFAOYSA-N	198.649	2.947	0	50	AFAA	
CC(=O)Nc1ccc2c(c1)CCCC2	4776344	QJEVQGGWBHGIBZ-UHFFFAOYSA-N	189.258	2.524	0	50	AFAA	
O=C1O[C@H]2CCCC[C@H]2C2=C1CCC2	4822807	HOBMHZLNVJLLAO-ONGXEEELSA-N	192.258	2.583	0	50	AFAA	
c1coc(CNCC2CCCCC2)c1	6675785	MDRQFFRRMDAGLN-UHFFFAOYSA-N	193.290	2.950	0	50	AFAA	
CC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1	1405839	SESKHXRAACJREI-WDEREUQCSA-N	178.206	2.518	0	50	AFAA	in-vitro
C[Si](C)(C)[C@@H]1CCCC[C@@H]1O	169828525	FVZWRQLLXORVQJ-DTWKUNHWSA-N	172.344	2.630	0	50	AFAA	
CC(C)S[C@@H]1CC(=O)CC[C@@H]1C	725363438	YNSYIWOXYWHBCC-WCBMZHEXSA-N	186.320	2.886	0	50	AFAA	
CC1(C)C=C[C@@H]2C[C@@]2(C)C(=O)C1	1711534	JUFBYDNAUULLOP-LDYMZIIASA-N	164.248	2.568	0	50	AFAA	
COC(=O)[C@]1(C)CCC(C)=C(C)C1	5305547	MQWHUDWLNDHZOH-LLVKDONJSA-N	182.263	2.686	0	50	AFAA	
CC(C)Sc1ccc(C(=O)O)cc1	22212417	CPQZLTQBBLQRIN-UHFFFAOYSA-N	196.271	2.885	0	50	AFAA	
C[C@H](CCN)Sc1ccccc1	391659	QZWOHZATVPAJTJ-SECBINFHSA-N	181.304	2.516	0	50	AFAA	
CCCNCCC1=CCCCC1	4699728	DVGHUOYENMDAMQ-UHFFFAOYSA-N	167.296	2.877	0	50	AFAA	in-vitro
CC[C@@H](C)NCc1cccc(OC)c1	8326012	ORPHYGSUWZTHAY-SNVBAGLBSA-N	193.290	2.583	0	50	AFAA	
Fc1cc(S)c(Cl)cc1F	36533088	CYHMQJPCIHHCSQ-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
BrC1=Cc2ccccc2C1	49588436	CCUYEVNCRQDQRF-UHFFFAOYSA-N	195.059	2.979	0	50	AFAA	in-vitro
C[Si](C)(C)[C@]12CCCC[C@H]1O2	169828419	ZZMCMSCUGYSBFL-RKDXNWHRSA-N	170.328	2.575	0	50	AFAA	
COC(=O)C12CCC(C)(CC1)CC2	202694286	AIACJATXDVBCQX-UHFFFAOYSA-N	182.263	2.520	0	50	AFAA	
CCOC(OCC)c1ccccc1	1555411	MAQMEXSLUSZDQM-UHFFFAOYSA-N	180.247	2.758	0	50	AFAA	
CCC[C@@H](O)c1ccc(C)cc1	2042331	QTJVYHSODWHIMO-LLVKDONJSA-N	164.248	2.829	0	50	AFAA	in-vitro
Cc1ccc(NC(C)C)c(C(=O)O)c1	8703073	OVMMTAOLVICNMI-UHFFFAOYSA-N	193.246	2.514	0	50	AFAA	in-vitro
NC1c2ccccc2Oc2ccccc21	28236236	OTTYHRLXKGOXLY-UHFFFAOYSA-N	197.237	2.840	0	50	AFAA	in-vitro
CC[C@@H](NC(C)=O)c1ccc(C)cc1	33359599	XQJVAUNDHGSKJS-GFCCVEGCSA-N	191.274	2.582	0	50	AFAA	
Nc1ccc2oc3ccc(O)cc3c2c1	71773700	APSUJGACQVCEFB-UHFFFAOYSA-N	199.209	2.874	0	50	AFAA	
ClC1=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C=C[C@@H]43)[C@@H]12	104279510	CQDDJTXBVHUDCG-GIRLXDRWSA-N	190.673	2.973	0	50	AFAA	
O=Cc1cccc(C2CC2)c1F	220562558	OHUJBUIPCLPWAC-UHFFFAOYSA-N	164.179	2.516	0	50	AFAA	
Cc1ccc(S)c(S)c1	391963	NIAAGQAEVGMHPM-UHFFFAOYSA-N	156.275	2.572	0	50	AFAA	in-vitro
CC(C)(C)c1ccccc1	1693606	YTZKOQUCBOVLHL-UHFFFAOYSA-N	134.222	2.984	0	50	AFAA	in-vitro
N[C@H](c1ccc(Cl)cc1)C1CC1	3378492	VOLXFYJGXYAYQP-JTQLQIEISA-N	181.666	2.750	0	50	AFAA	in-vitro
NC/C(=C/F)CCc1ccc(F)cc1	1542534	VXLBSYHAEKDUSU-JXMROGBWSA-N	197.228	2.570	0	50	AFAA	in-man
CCCCOC(F)(F)C(F)F	2040742	CIVGBESMFDRXNF-UHFFFAOYSA-N	174.137	2.661	0	50	AFAA	in-vitro
CC[C@@H](C)c1ccccc1O	2041208	NGFPWHGISWUQOI-MRVPVSSYSA-N	150.221	2.906	0	50	AFAA	in-vitro
C[C@H](O)c1cccc(C(F)(F)F)c1	2164109	YNVXCOKNHXMBQC-LURJTMIESA-N	190.164	2.759	0	50	AFAA	in-vitro
CCCC1CCC(=O)CC1	2522708	NQEDLIZOPMNZMC-UHFFFAOYSA-N	140.226	2.546	0	50	AFAA	in-vitro
Cc1cc(Cl)cc(C)c1N	5225112	JCLZLZKUISPXDC-UHFFFAOYSA-N	155.628	2.539	0	50	AFAA	
Fc1nc(Cl)ccc1C(F)F	238699185	WLVKQEXKUXOARE-UHFFFAOYSA-N	181.544	2.812	0	50	AFAA	
CC(=O)c1ccc(Cl)cc1F	2528593	OIGMDNONQJGUCF-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
C/C=C\[C@@H](C)CC	71775222	MBNDKEPQUVZHCM-NGAMADIESA-N	98.189	2.609	0	50	AFAA	
Cc1cc2ccccc2cc(C)c1=O	1631098	YVBMXGVGOLXFFS-UHFFFAOYSA-N	184.238	2.817	0	50	AFAA	
CCCCOc1ccc(C(=O)O)cc1	1690099	LAUFPZPAKULAGB-UHFFFAOYSA-N	194.230	2.564	0	50	AFAA	biogenic,in-vitro
CCCCOc1ccc(O)cc1	1690127	MBGGFXOXUIDRJD-UHFFFAOYSA-N	166.220	2.571	0	50	AFAA	in-vitro
C[C@H]1Nc2ccccc2[C@H]1C	1691003	NNPSOAOENINXMR-JGVFFNPUSA-N	147.221	2.604	0	50	AFAA	
CC[C@@H](C)c1ccc(O)cc1	2041161	ZUTYZAFDFLLILI-MRVPVSSYSA-N	150.221	2.906	0	50	AFAA	in-vitro
CCOCCCNC1CCC(C)CC1	2499154	JUXCKQZNRKLJIS-UHFFFAOYSA-N	199.338	2.581	0	50	AFAA	
CCCC[C@H]1CCCC1=O	3107550	ZAQYRXDJFINJJE-QMMMGPOBSA-N	140.226	2.546	0	50	AFAA	
CO[C@@H]1CCC[C@@H]2CCCCC(=O)[C@@H]21	5248458	DIARQWOFHWSOPI-MVWJERBFSA-N	196.290	2.561	0	50	AFAA	
O=Cc1ccsc1C(F)(F)F	252485707	HBXBBNQXOXCJOD-UHFFFAOYSA-N	180.150	2.579	0	50	AFAA	
COc1ccccc1CSC	397810	PGQZLJWUJBQLPO-UHFFFAOYSA-N	168.261	2.558	0	50	AFAA	
CCCOC(=S)Nc1ccccc1	8579607	NDDKPSQRCAHMFH-UHFFFAOYSA-N	195.287	2.810	0	50	AFAA	
Cc1cc2ccc(Cl)nc2[nH]1	47818718	HCVQDCUBIIQDCA-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
CC/C=C(\[C@@H](O)CC)[Si](C)(C)C	169827597	YBXXKNUECZTABD-WKMLFNHBSA-N	186.371	2.971	0	50	AFAA	
Fc1c(S)cccc1OC(F)F	263623189	FMCURHVXYODMHG-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
O=Cc1cc(F)cc(Cl)c1Cl	263623748	KKBUXFKZAJQORK-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
c1ccc2cc3c(cc2c1)OCO3	395053	NWRWWWMEZJKVCS-UHFFFAOYSA-N	172.183	2.569	0	50	AFAA	
Cc1c(C=O)cccc1C(F)(F)F	2528414	CUQHTBQRXZCFTC-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	
c1cc(CNC2CCCC2)cs1	9225024	XBPRHSCVSGJXIW-UHFFFAOYSA-N	181.304	2.780	0	50	AFAA	
C1=CCC(OCc2ccccc2)C1	36436962	ZLSJNMIPGGUJDC-UHFFFAOYSA-N	174.243	2.922	0	50	AFAA	
Cc1cc(F)c(F)c(F)c1F	55161496	JDPAUQKBDYMQJK-UHFFFAOYSA-N	164.101	2.551	0	50	AFAA	
CC(C)(C)[C@H]1CC[C@@H](O)CC1	100006871	CCOQPGVQAWPUPE-KYZUINATSA-N	156.269	2.584	0	50	AFAA	
O[C@@H](c1ccc(Cl)cc1)C1CC1	394304	CLKPSDBTSRWVOQ-SNVBAGLBSA-N	182.650	2.783	0	50	AFAA	in-vitro
c1ccc2oc(-c3ccn[nH]3)cc2c1	15923418	AACMKKWADJBYOE-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	in-vitro
CN[C@H](C1CCCCC1)C(F)(F)F	78676888	QAKGMUMWTVXEOI-MRVPVSSYSA-N	195.228	2.717	0	50	AFAA	
O=Cc1[nH]c2ccccc2c1Cl	269794	IHPBJLYJOIUBDY-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
Oc1ccc2c(c1)Cc1ccccc1-2	1628334	ZDOIAPGLORMKTR-UHFFFAOYSA-N	182.222	2.963	0	50	AFAA	endogenous,in-man
CNCc1cccc2ccccc12	1671536	MQRIUFVBEVFILS-UHFFFAOYSA-N	171.243	2.559	0	50	AFAA	in-vitro
C[C@H](O)c1ccc(Cl)cc1F	15442487	SFYMSCDTIQQNLH-YFKPBYRVSA-N	174.602	2.532	0	50	AFAA	
Cc1ccc2ccccc2c1N	2038746	JMBLSGAXSMOKPN-UHFFFAOYSA-N	157.216	2.730	0	50	AFAA	in-vitro
FC1(F)SC(F)(F)S1	5019030	MPOCEMBRPHOCMK-UHFFFAOYSA-N	164.148	2.567	0	50	AFAA	in-vitro
C[C@@H](C(=O)O)c1ccccc1Cl	12649280	DNBIDYXUQOSGDT-ZCFIWIBFSA-N	184.622	2.528	0	50	AFAA	in-vitro
CNCCCSc1ccc(C)cc1	19094134	KTQNNOAWVALFCL-UHFFFAOYSA-N	195.331	2.697	0	50	AFAA	in-vitro
[C-]#[N+]c1ccccc1CC	82208558	URRLGKSRAQOOIV-UHFFFAOYSA-N	131.178	2.800	0	50	AFAA	in-vitro
CCC1CCC(CC(=O)OC)CC1	218437269	QVDRQRNABWQJGS-UHFFFAOYSA-N	184.279	2.766	0	50	AFAA	
CCCc1c[nH]cc1C(=O)CC	2519463	DIUYOHOYRNJAIP-UHFFFAOYSA-N	165.236	2.560	0	50	AFAA	
Oc1cccc(Cc2ccccc2)c1	6096684	JKFDELMIGLPLAX-UHFFFAOYSA-N	184.238	2.983	0	50	AFAA	in-vitro
c1cnc2ccc3cc[nH]c3c2c1	12956134	IVCGJOSPVGENCT-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	
C[C@@H]1CCC[C@]2(C)C[C@H]12	71785503	QOWCBKMQPRAPGD-IWSPIJDZSA-N	124.227	2.833	0	50	AFAA	
CC[C@@H](C)C[C@@H](CC)OC(C)=O	44075687	KCEXFYWUSJAMSL-PSASIEDQSA-N	172.268	2.764	0	50	AFAA	in-vitro
Fc1cc(Cl)ncc1Cl	238597624	MYAFHQWEMVOJEP-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	
Cc1cc(F)c(F)c(S)c1	263623831	LCBJOXXOJOMESY-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
Nc1ccc(-c2ccc(C=O)cc2)cc1	1258790	SZTPINUGWKQNII-UHFFFAOYSA-N	197.237	2.748	0	50	AFAA	
Cc1ccn(C)c2nc3ccccc3c1-2	4023353	VFDMMMDUXUPPHG-UHFFFAOYSA-N	196.253	2.987	0	50	AFAA	biogenic
CCOc1cc(C)c(F)c(F)c1	306842401	CDIHUISPLBLNSB-UHFFFAOYSA-N	172.174	2.672	0	50	AFAA	
O=C(O)c1c(Cl)cccc1Cl	388505	MRUDNSFOFOQZDA-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
C1CCC(N2CCCCC2)CC1	1609583	DSSKLTAHHALFRW-UHFFFAOYSA-N	167.296	2.805	0	50	AFAA	in-vitro
COc1ccccc1N1CCCCC1	1651843	ZJDWMGREEOZXTH-UHFFFAOYSA-N	191.274	2.686	0	50	AFAA	
COc1ccc(N)cc1-c1ccccc1	2381410	OFBRKDXLBOTZNB-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
Fc1c(Cl)ccc2[nH]ccc12	2572388	PUXLENMUVGGZNV-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	
Brc1cccc2ncoc12	62522403	IGYSQBXPJOGYML-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
Cc1cc(C=O)cc(C(F)(F)F)c1	77032107	KFRRYUVXFZQWGS-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	in-vitro
Oc1ccc2ncc(Cl)cc2c1	91692901	JZUCTMVWDCGGGG-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCOC(=O)Nc1cccc(C)c1C	396759	KOBIKRVVEFWATC-UHFFFAOYSA-N	193.246	2.872	0	50	AFAA	
Clc1ccc(-c2csnn2)cc1	1387542	VNVRALRGBSCEPK-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	
NCC1c2ccccc2-c2ccccc21	2599313	WFALOHNPWGVANH-UHFFFAOYSA-N	195.265	2.758	0	50	AFAA	in-vitro
COC[C@@H](C)NC1CCCCCCC1	3683453	UGTXPBKYRLHNPY-LLVKDONJSA-N	199.338	2.724	0	50	AFAA	
C[C@H](N)c1ccc2c(c1)CCCC2	4206386	YJZYMMDEDLLIIP-VIFPVBQESA-N	175.275	2.585	0	50	AFAA	in-vitro
O=Cc1ccc(Oc2ccccn2)cc1	12370377	DPRZACGKYIDYCK-UHFFFAOYSA-N	199.209	2.686	0	50	AFAA	in-vitro
CCCCC(=O)c1ncccc1C	53779695	XVXSJQRANAUTCA-UHFFFAOYSA-N	177.247	2.763	0	50	AFAA	in-vitro
COCCSc1ccc(C)cc1	96024727	BGEMKOJWDORMBI-UHFFFAOYSA-N	182.288	2.734	0	50	AFAA	
Cc1ccc([C@H]2CNCC2(C)C)cc1	219308827	FGYAAYAZNOUYPJ-GFCCVEGCSA-N	189.302	2.708	0	50	AFAA	
CC(=O)c1cccc(Br)c1	167233	JYAQYXOVOHJRCS-UHFFFAOYSA-N	199.047	2.652	0	50	AFAA	in-vitro
CC(C)C(=O)Nc1ccc(F)c(F)c1	302195	KATLWGMQJIBPPH-UHFFFAOYSA-N	199.200	2.559	0	50	AFAA	
FC(F)(Cl)c1ccccc1	1847546	RPSUKAMDJCKXAF-UHFFFAOYSA-N	162.566	2.975	0	50	AFAA	in-vitro
O=Cc1c[nH]c2cc(Cl)ccc12	12243736	CTNIXLBHXMSZKL-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
CC[C@H](C(=O)O)[C@@H]1CC[C@H](C)C1	685951724	ZNWRQNUVCSLOSZ-YIZRAAEISA-N	170.252	2.533	0	50	AFAA	
Cc1cc(C=O)cc(C(F)F)c1	1857781743	ZFKNZUINZVIPIM-UHFFFAOYSA-N	170.158	2.745	0	50	AFAA	
Cc1c(C)c(C)c(C(=O)O)c(C)c1C	391264	MNLKGWIYXCKWBU-UHFFFAOYSA-N	192.258	2.927	0	50	AFAA	in-vitro
O=C1c2ccccc2Cc2ccccc21	1017610	RJGDLRCDCYRQOQ-UHFFFAOYSA-N	194.233	2.822	0	50	AFAA	in-vivo
CCC[C@H](C)NC(=O)c1ccccc1	4666155	GQISYERWBJFNPY-JTQLQIEISA-N	191.274	2.605	0	50	AFAA	
CCCCCOc1cc(F)ccc1N	19401506	XDRPVGZYVGMRTP-UHFFFAOYSA-N	197.253	2.977	0	50	AFAA	
O=NN1CCC[C@H]1c1ccccc1	71773237	HFXOBJNNUVQCAF-JTQLQIEISA-N	176.219	2.505	0	50	AFAA	
CC(C)(C)OCc1ccc(O)cc1	142186020	ZHSLEKBHMADHDX-UHFFFAOYSA-N	180.247	2.707	0	50	AFAA	
CC(C)(C)c1cc(N)ccc1F	143056984	NSRDYZLDPZBTFM-UHFFFAOYSA-N	167.227	2.705	0	50	AFAA	
Cc1ccc(C=O)cc1C1CC1	164935054	SJYXPKLIUGUXOG-UHFFFAOYSA-N	160.216	2.685	0	50	AFAA	
Cc1ccc(F)c(Br)c1	389590	QLRKALMVPCQTMU-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
CCOC(=O)[C@H](CC)c1ccccc1	393898	CLLUFLLBRNCOLB-LLVKDONJSA-N	192.258	2.743	0	50	AFAA	in-vitro
CCCOc1ccc(C)cc1	1591762	QLTKVDKXTKKJOX-UHFFFAOYSA-N	150.221	2.784	0	50	AFAA	
Cc1cccc(CC(C)(C)CO)c1	2509717	FYMOBFDUZIDKMI-UHFFFAOYSA-N	178.275	2.556	0	50	AFAA	
CC[C@@H](C)c1cccc(C=O)c1O	38457977	HQVNCBQLJJGAOO-MRVPVSSYSA-N	178.231	2.718	0	50	AFAA	
CC(C)(C)OC(=O)N1C=CCCCC1	71772067	JIGRKDDXGVKCEK-UHFFFAOYSA-N	197.278	2.921	0	50	AFAA	in-vitro
C[C@@H]1CC(C)(C)N[C@@H]2CCCC[C@H]12	143558843	UQWGRGFEKLDWFD-GMTAPVOTSA-N	181.323	2.953	0	50	AFAA	
[CH]1[CH][C]2C[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C]2[CH]1	216514933	RVYBAPOIWHTZNC-XRRVDJEJSA-N	171.263	2.828	0	50	AFAA	
[N-]=[N+]=NCCCCCCCC(=O)O	217739716	NIIORXIMUYSXDQ-UHFFFAOYSA-N	185.227	2.722	0	50	AFAA	
C[C@H](N)c1cccc2ccccc12	1701854	RTCUCQWIICFPOD-VIFPVBQESA-N	171.243	2.860	0	50	AFAA	in-vitro
CCCC[C@@H](C)CCC(=O)O	1850362	LEGGANXCVQPIAI-MRVPVSSYSA-N	158.241	2.678	0	50	AFAA	endogenous,in-man
CCCCC(OCC)OCC	2504530	XCWKYQWOLSOBCC-UHFFFAOYSA-N	160.257	2.576	0	50	AFAA	endogenous,in-man
COc1ccccc1-c1ccc(N)cc1	2574118	VPUUSIRSYXBBJA-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
Cc1cc(Cl)cc2c(N)ccnc12	32099411	QWWBMZJXOULWCA-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
C=C=C(C)[Si](C)(C)C	170172534	BARFIQOXZWRCGW-UHFFFAOYSA-N	126.275	2.595	0	50	AFAA	
CCC(=O)Nc1c(C)cccc1CC	128580	UNLJHIWSNWSNKA-UHFFFAOYSA-N	191.274	2.906	0	50	AFAA	
Nc1ccc2c(c1)-c1ccccc1C2	1682490	FNGCZPANGGUOPU-UHFFFAOYSA-N	181.238	2.840	0	50	AFAA	in-vitro
COc1ccccc1C1CC1	2519679	DDAJXTMICFOAFN-UHFFFAOYSA-N	148.205	2.573	0	50	AFAA	
Oc1ccc2ccnc(Cl)c2c1	67172263	QUMSWNGLUWDWIS-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CC1=C[C@@H]2CC[C@H](O)[C@]23[C@H]1CC[C@H]3C	71786793	HLRSAQXJNIKYIB-MOLYVOAJSA-N	192.302	2.750	0	50	AFAA	
COc1cc2ccccc2c(Cl)n1	116461548	PBBOAYURNSIRSH-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
COC(=O)/C=C/c1ccc(Cl)cc1	1570131	IIBXQGYKZKOORG-QPJJXVBHSA-N	196.633	2.526	0	50	AFAA	in-vitro
C[C@@H](O)c1cccc(C(F)(F)F)c1	2164110	YNVXCOKNHXMBQC-ZCFIWIBFSA-N	190.164	2.759	0	50	AFAA	in-vitro
S=c1oc2ccccc2o1	2518996	RDEQTJHZORLIEL-UHFFFAOYSA-N	152.174	2.755	0	50	AFAA	
CCCCOc1ccc(F)c(O)c1	261493789	JGEUUAGDATYSMX-UHFFFAOYSA-N	184.210	2.710	0	50	AFAA	
OCc1ccc(F)c(Cl)c1Cl	263625164	XHNOBEJVPYAKAE-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	
c1cncc(-c2cc3cccnc3[nH]2)c1	19346953	ALSYTSCUTDAYIU-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
Oc1ccc2cccc(F)c2c1	39291078	BBPLRENRRYYWPO-UHFFFAOYSA-N	162.163	2.685	0	50	AFAA	
CC(=O)c1c(Cl)ccnc1Cl	78210695	SDXMFHWBWDBSKR-UHFFFAOYSA-N	190.029	2.591	0	50	AFAA	in-vitro
CN[C@H](C)Cc1ccc2occc2c1	96024601	ZOVRTIPCNFERHY-SECBINFHSA-N	189.258	2.583	0	50	AFAA	in-vitro
CC(=O)c1cc(F)c(Cl)cc1F	2539771	XLBICEUZJHYFQG-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	in-vitro
C1CCCCCC1	44307996	DMEGYFMYUHOHGS-UHFFFAOYSA-N	98.189	2.731	0	50	AFAA	in-vitro
CCO[C@H](C)C1[C@@H]2CCCC[C@@H]12	105293115	BVDKOMJJPOGPBC-OPRDCNLKSA-N	168.280	2.848	0	50	AFAA	
CC(C)(C(=O)O)[C@@H](F)c1ccccc1	257826819	HRNNRRFJUGQSJL-VIFPVBQESA-N	196.221	2.808	0	50	AFAA	
CC1(C)CCC(F)(F)C[C@H]1C(=O)O	1535641406	BNLQOHVSMASOCW-LURJTMIESA-N	192.205	2.533	0	50	AFAA	
C/C=C/[C@@H](C)CC	1699395	MBNDKEPQUVZHCM-KNIZRNDPSA-N	98.189	2.609	0	50	AFAA	in-vitro
Fc1cccc(C(F)(F)F)c1F	2382079	CBOJZWDLNLMBLM-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
Cc1cccc([C@@H]2CCC[C@H]2O)c1	15440900	YMIRSVURTBQGSK-NWDGAFQWSA-N	176.259	2.623	0	50	AFAA	
CCC1SCCCS1	32154846	MMCSAFCIQDJGDY-UHFFFAOYSA-N	148.296	2.593	0	50	AFAA	
Clc1cccc(-n2cccn2)c1	35728287	UKTWBTORFIIARB-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	
Nc1ccc2c3c(oc2c1)CC=CC3	400118	PSVMICJXEVUPCM-UHFFFAOYSA-N	185.226	2.670	0	50	AFAA	
O=Cc1cccc(-c2cccnc2)c1	2583839	UJPFNRWGFPAZMO-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
CC(C)(C)NCc1ccsc1	6882610	SFHMYZDKLSNZDG-UHFFFAOYSA-N	169.293	2.636	0	50	AFAA	
FC(F)(F)c1nc2ccccc2o1	21981625	PXCLUIRANQLJTI-UHFFFAOYSA-N	187.120	2.847	0	50	AFAA	in-vitro
[C-]#[N+]c1c(C)cccc1C	59448451	DNJLFZHMJDSJFN-UHFFFAOYSA-N	131.178	2.854	0	50	AFAA	in-vitro
CCc1cc(F)ccc1F	60224096	SMWZLURIVGDUAU-UHFFFAOYSA-N	142.148	2.527	0	50	AFAA	
Cc1ccc(F)cc1[C@H]1CCCN1	62664939	QWJTVDZSNQZZKT-LLVKDONJSA-N	179.238	2.559	0	50	AFAA	
Oc1cccc(-c2cccc(O)c2)c1	400271	VZQSBJKDSWXLKX-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	
CCCCCOC(=O)CCCC	1707855	FGPPDYNPZTUNIU-UHFFFAOYSA-N	172.268	2.910	0	50	AFAA	
CCCNC(=O)Nc1ccccc1C	2171725	IDSHTOGPLSRKLF-UHFFFAOYSA-N	192.262	2.527	0	50	AFAA	
O=Cc1cccc(-c2ccccc2)c1O	39185664	IKYDTCFKUJZPPO-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	
Brc1ccc2c(c1)CC2	71251215	GMHHTGYHERDNLO-UHFFFAOYSA-N	183.048	2.548	0	50	AFAA	in-vitro
CC1(O)c2ccccc2-c2ccccc21	1038927	ZMXJQEIJNHMYDY-UHFFFAOYSA-N	196.249	2.923	0	50	AFAA	in-vitro
CC(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1	3882875	OIVWFAFCHQDCCG-PSASIEDQSA-N	184.279	2.764	0	50	AFAA	
Cc1c(Cl)ccc(C(=O)O)c1C	67802590	ZADUEYMWXVZMBI-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	in-vitro
CSc1cccc(C)c1	2037525	HCQVSQDSAZSABA-UHFFFAOYSA-N	138.235	2.717	0	50	AFAA	
CC(C)(C)[C@@H]1CCCCC1=O	2166916	ZRYDPLOWJSFQAE-MRVPVSSYSA-N	154.253	2.792	0	50	AFAA	
CC(C)[C@@H](C)[C@@](C)(O)C(C)C	2170881	LTDLYPRKTPWSIT-ZJUUUORDSA-N	158.285	2.686	0	50	AFAA	
CC(C)[C@H]1CC[C@@H](C)C[C@]1(C)O	4533119	DTSZTPPMUGNHKT-MXWKQRLJSA-N	170.296	2.830	0	50	AFAA	
O=C(O)c1occc1-c1ccccc1	7784486	FSFXNTONSBUTHK-UHFFFAOYSA-N	188.182	2.645	0	50	AFAA	in-vitro
CCCCC[C@@H](C)CCN	71773118	GLLXYAXQZYZGBM-SECBINFHSA-N	143.274	2.552	0	50	AFAA	
Cc1cc(F)c(C(F)(F)F)cc1N	238856818	XDUHUGDBICPHPL-UHFFFAOYSA-N	193.143	2.735	0	50	AFAA	
C[C@@H]1CC[C@@H](CN)Cc2ccccc21	1775954833	NYZPLQVXAUOUCC-GHMZBOCLSA-N	189.302	2.701	0	50	AFAA	
Cc1ccc(-c2ccccc2N)o1	163959	UVRYILJTFOZSDU-UHFFFAOYSA-N	173.215	2.837	0	50	AFAA	in-vitro
C[C@@H]1CCc2c(C(=O)O)csc2C1	548747	SPYKIQRRGBUFSE-ZCFIWIBFSA-N	196.271	2.571	0	50	AFAA	in-vitro
O=C1CC[C@@H]2CCCC[C@@H]2C1	1565312	LGVJRKCQQHOWAU-DTWKUNHWSA-N	152.237	2.546	0	50	AFAA	
Cc1cc(C)c(Cl)c(C(=O)O)c1C	1626875	UUXKFHFNMBOTDU-UHFFFAOYSA-N	198.649	2.963	0	50	AFAA	
COc1ccc(C=O)c2ccccc12	119253	MVXMNHYVCLMLDD-UHFFFAOYSA-N	186.210	2.661	0	50	AFAA	biogenic,in-vitro
O=C(O)c1ccc(-c2ccccc2)o1	156741	GUOMINFEASCICM-UHFFFAOYSA-N	188.182	2.645	0	50	AFAA	biogenic,in-vitro
C/C=C/CNc1ccc(C)cc1	1690100	JHEPPYHYYIYFQJ-ONEGZZNKSA-N	161.248	2.983	0	50	AFAA	
CCCCCOC(=O)c1ccco1	1997121	BGJZMKPSRLHMME-UHFFFAOYSA-N	182.219	2.627	0	50	AFAA	endogenous,in-man
CC(=O)n1c(C)c(C)c2ccccc21	2166116	UCHBCCUSCVVGCY-UHFFFAOYSA-N	187.242	2.918	0	50	AFAA	
Cc1ccc(C)c([C@H]2CCCN2)c1	2545050	YDFGECBUKLAMHF-GFCCVEGCSA-N	175.275	2.728	0	50	AFAA	in-vitro
O=C(O)c1cccc2ccsc12	12370194	LJPSRTWIAXVPIS-UHFFFAOYSA-N	178.212	2.600	0	50	AFAA	in-vitro
CCCN1CCCC[C@H]1CC	15782006	CWCDAGCVLACRMX-SNVBAGLBSA-N	155.285	2.661	0	50	AFAA	
CCCC[C@@H](CC(C)C)C(=O)O	40377664	FDSHZORMVSUDBC-VIFPVBQESA-N	172.268	2.924	0	50	AFAA	
Cc1ccc2nc(Cl)ncc2c1	91301660	BLRNCALGXJQCJP-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	
Cc1csc2cnc(Cl)nc12	91691379	AQBLWMRQXJGHSE-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	
COc1cc(Cl)nc2ccsc12	95756358	FPKSLXUICLEJKO-UHFFFAOYSA-N	199.662	2.958	0	50	AFAA	
Cc1ccc(-c2cnsc2)nc1	1875320578	GEFGPARKMMJTEU-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	
CC(C)CC(C)C	1690950	BZHMBWZPUJHVEE-UHFFFAOYSA-N	100.205	2.689	0	50	AFAA	
Cc1cc(C(C)(C)C)oc1C(=O)O	2507257	ZWQUKLHDVRKODH-UHFFFAOYSA-N	182.219	2.584	0	50	AFAA	
Cc1ccccc1[C@H]1CCCCN1	3734597	QLDMVIFAIGYZPR-GFCCVEGCSA-N	175.275	2.810	0	50	AFAA	in-vitro
COc1c(Cl)cc(O)cc1Cl	5998617	TWXPEKCXBROKDD-UHFFFAOYSA-N	193.029	2.708	0	50	AFAA	
CCNCCSc1ccc(C)cc1	19094328	BSLRZQKDBMWZDQ-UHFFFAOYSA-N	195.331	2.697	0	50	AFAA	in-vitro
NCCCc1cccc2ccccc12	35321575	XSNSJJCXHBHYNS-UHFFFAOYSA-N	185.270	2.731	0	50	AFAA	in-vitro
c1cc(CCCc2ccncc2)ccn1	119317	OGNCVVRIKNGJHQ-UHFFFAOYSA-N	198.269	2.652	0	50	AFAA	in-vitro
COc1ccc(OC)c(NC(C)C)c1	183535	GUXKRCHCFOWXCH-UHFFFAOYSA-N	195.262	2.524	0	50	AFAA	
Cc1c(Cl)ccc2sc(N)nc12	938940	ORCGZHQFPODCCH-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	in-vitro
CCCCOC(=O)[C@@H](C)CCC	2046614	FMVUGLMJUHFPSJ-VIFPVBQESA-N	172.268	2.766	0	50	AFAA	
N[C@@H]1CCCc2cc(Cl)ccc21	95786734	MBBWLMFFVWVGIC-SNVBAGLBSA-N	181.666	2.676	0	50	AFAA	
Oc1cc(Cl)c(F)c(Cl)c1	226958951	YCDCEIPNXTXMTJ-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	
CC(C)(C)OCc1ccccc1O	238114740	STEBGWWYSZVMPC-UHFFFAOYSA-N	180.247	2.707	0	50	AFAA	
CC(C)O[C@@H]1CC(=O)CC[C@H]1C(C)C	725361652	MVEUDLWMPYGNGN-NWDGAFQWSA-N	198.306	2.805	0	50	AFAA	
Cc1c(F)cc(Cl)c(N)c1F	1857783651	JSOLOAJWIDWUGP-UHFFFAOYSA-N	177.581	2.509	0	50	AFAA	
CCSCc1nc2ccccc2[nH]1	3091323	CHHFCKAWSWMMIW-UHFFFAOYSA-N	192.287	2.816	0	50	AFAA	
O=C(O)c1ccc(-c2cccs2)o1	4299330	SEMSHKUODWSZFI-UHFFFAOYSA-N	194.211	2.706	0	50	AFAA	in-vitro
CCCCCC[C@H]1CCOC1=O	5512598	IBVDLVUXSDSVQF-VIFPVBQESA-N	170.252	2.520	0	50	AFAA	
CCOc1cnc(Cl)c(Cl)c1	74937890	XZBMJARTHCYJRH-UHFFFAOYSA-N	192.045	2.787	0	50	AFAA	in-vitro
COc1ccc2cc(Cl)ccc2n1	95495999	CRHACXDSODKLPI-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
CC[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100247929	LJFGNNHKXSJWFF-CDECOKDKSA-N	180.291	2.728	0	50	AFAA	
O=C(O)c1cc(Cl)cc(Cl)c1	152667	CXKCZFDUOYMOOP-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
CCC1(CC)SCCS1	2012857	FMCABCBXHDYTHA-UHFFFAOYSA-N	162.323	2.983	0	50	AFAA	
Cc1ccsc1CNC(C)(C)C	8723256	PZYCTPKZPFXTFM-UHFFFAOYSA-N	183.320	2.945	0	50	AFAA	
COc1cc(C)c(Cl)c(C)c1	28278363	XPKNQQCTKKHCHV-UHFFFAOYSA-N	170.639	2.965	0	50	AFAA	
CN[C@@H](C)Cc1ccc2occc2c1	96024599	ZOVRTIPCNFERHY-VIFPVBQESA-N	189.258	2.583	0	50	AFAA	in-vitro
FC1(F)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1(F)F	100476083	RKBDIAMXCKXCEJ-ZTYPAOSTSA-N	192.155	2.709	0	50	AFAA	
O=Cc1cc(O)c(Cl)cc1Cl	238679507	UGFNAHIFKWLQEV-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	
C[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2CC1=O	253590361	VWFXPROOUAWFEE-ORMBPQIASA-N	178.275	2.648	0	50	AFAA	
CC[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C	656493128	DWSJULWGCHKIGA-AXFHLTTASA-N	197.322	2.727	0	50	AFAA	
O=C(Nc1ccccc1)c1ccco1	227173	XHVDWCKBZSFUDE-UHFFFAOYSA-N	187.198	2.532	0	50	AFAA	in-vitro
Cc1nc2ccc(N(C)C)cc2s1	285057	XYORHVBAYQHCHM-UHFFFAOYSA-N	192.287	2.671	0	50	AFAA	
COc1cccc([C@@H]2CCCCN2)c1	2577422	ZGWPCADYBFMCJT-LBPRGKRZSA-N	191.274	2.510	0	50	AFAA	in-vitro
CC(C)Cc1ccc([C@@H](C)N)cc1	3705368	OLAOEFIPECGPEM-SNVBAGLBSA-N	177.291	2.905	0	50	AFAA	in-vitro
CCSc1ccc(O)cc1	14589156	FMIHFTDZEIOVQX-UHFFFAOYSA-N	154.234	2.504	0	50	AFAA	
Cc1cc(N)c2cc(Cl)ccc2n1	17010462	LEQBRGIPLABKAS-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
C1=CC(CO[C@@H]2CCCCO2)C=CC1	45027748	HXVNBCRZRXGICM-GFCCVEGCSA-N	194.274	2.662	0	50	AFAA	
Cc1ccc2c(Cl)n[nH]c2c1	45921024	MKLANKYFLBMWPO-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Cc1ccc(Cl)c(CO)c1Cl	85210413	CYPLSIRGEFFQAL-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
Oc1ccc2c(Cl)nccc2c1	95628653	CPEBBLYVDQQABZ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
Cc1cc(F)c(S)c(F)c1	113070038	ODSPHKSEKBUTDS-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
CCc1ccccc1-n1ccc(C=O)c1	2545048	NBZSCFBPRHHGMH-UHFFFAOYSA-N	199.253	2.852	0	50	AFAA	
Clc1ccc2c(c1)CCCN2	12946161	PASUADIMFGAUDB-UHFFFAOYSA-N	167.639	2.698	0	50	AFAA	in-vitro
N[C@H](CC(F)(F)F)c1ccccc1	19414091	KBXXAXKUJGFVHY-MRVPVSSYSA-N	189.180	2.639	0	50	AFAA	in-vitro
CCOC(=O)C[C@@H](C)c1ccccc1	34180136	SJPWEMZQXWYDSY-SNVBAGLBSA-N	192.258	2.743	0	50	AFAA	
Cc1ccc(F)c(Cl)c1F	66318866	UTMXAQHUJBHEGB-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
C[Si](C)(C)c1ccc(Cl)cc1	169876669	LCQUSGXMZKOTPG-UHFFFAOYSA-N	184.742	2.885	0	50	AFAA	in-vitro
c1ccc2c(c1)[nH]c1cnccc12	66039	AIFRHYZBTHREPW-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	endogenous,in-man
O=Cc1csc2ccccc12	158708	WDJLPQCBTBZTRH-UHFFFAOYSA-N	162.213	2.714	0	50	AFAA	in-vitro
C[C@H]1CC[C@@](C)(C(=O)O)C1(C)C	3846002	JDFOIACPOPEQLS-XVKPBYJWSA-N	170.252	2.533	0	50	AFAA	
Clc1ccc2[nH]c(Cl)nc2c1	5462529	LLIARSREYVCQHL-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
CCCCc1ccc(C)nc1	13232634	GSYSNSTWMPZEQK-UHFFFAOYSA-N	149.237	2.733	0	50	AFAA	
CCSc1ccccc1C=O	39390997	OTPHHWXZMVMABO-UHFFFAOYSA-N	166.245	2.611	0	50	AFAA	
CCCCCOc1ncc(C)cc1O	261494128	QNXVJSXKVQAVJZ-UHFFFAOYSA-N	195.262	2.665	0	50	AFAA	
Cc1ccc(-c2ncns2)cc1	107772	AMMKYYUZGBXXKP-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	
CCCCOCCOCCCC	2041051	GDXHBFHOEYVPED-UHFFFAOYSA-N	174.284	2.620	0	50	AFAA	in-vitro
c1ccc(-c2ccco2)cc1	3133972	GCXNJAXHHFZVIM-UHFFFAOYSA-N	144.173	2.947	0	50	AFAA	in-vitro
COc1ccc2c(c1C)CCCC2=O	4800338	AFKLJBSAUUJPPS-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	in-vitro
CCCCNCc1ccc(F)cc1	5792829	SZEFNSDEEORQSF-UHFFFAOYSA-N	181.254	2.715	0	50	AFAA	in-vitro
CC[C@H](C)Oc1cccc(C=O)c1	19094233	VDZAJWUUHHMPCY-VIFPVBQESA-N	178.231	2.676	0	50	AFAA	in-vitro
C[C@H]1CCC[C@@H](C)C1	49952252	SGVUHPSBDNVHKL-OCAPTIKFSA-N	112.216	2.833	0	50	AFAA	in-vitro
C1=C[C@@]23CCC[C@H]2C[C@H]1C3	101049362	LBSCDIMGEJTYKZ-LPEHRKFASA-N	134.222	2.753	0	50	AFAA	
O=C(O)[C@@H]1CCC[C@@H]2CCCC[C@@H]21	110246722	MLYJAHYIPOXSRR-LPEHRKFASA-N	182.263	2.678	0	50	AFAA	in-vitro
C/C=C1\C[C@@H]2C=C[C@H]1C2	1639815	OJOWICOBYCXEKR-WHZSQGQPSA-N	120.195	2.529	0	50	AFAA	
C/C=C(\C)C(=O)OCc1ccccc1	1695462	QRGSTISKDZCDHV-XCVCLJGOSA-N	190.242	2.696	0	50	AFAA	endogenous,in-man
Cc1ccc(Cl)c(C)c1	2528191	UIEVCEQLNUHDIF-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	in-vitro
O=Cc1ccc(C(F)(F)F)cc1F	4264751	KFEHNXLFIGPWNB-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
CCC(=O)NC1CCCCCCC1	5307240	AWHNATJIOGMDKC-UHFFFAOYSA-N	183.295	2.626	0	50	AFAA	
N[C@H]1CCCc2c(Cl)cccc21	8699647	MPNOKRDWQNPAID-JTQLQIEISA-N	181.666	2.676	0	50	AFAA	
C[Si]1(C)CCCCC1	169811073	VPVXTYYXTKCTPM-UHFFFAOYSA-N	128.291	2.879	0	50	AFAA	
Nc1cc(F)c(F)c(C(F)(F)F)c1	238681394	CNTKOYKIWYMHEM-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
C[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@H]23)[C@@H]1C	253591162	OVAPAGAIKISKIM-IXXAWXHISA-N	160.260	2.877	0	50	AFAA	
Clc1ccc2c(Cl)ncnc2c1	397483	FDPHWQSGEWRZOL-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Fc1cc(S)ccc1Cl	36533023	SGUYGLGITHRVBK-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
C/C=C\c1ccccc1	67803068	QROGIFZRVHSFLM-KXFIGUGUSA-N	118.179	2.720	0	50	AFAA	biogenic,in-vitro
CCOc1cc(Cl)ccc1C=O	140644163	NAPVTPDPCOKGIC-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	
CCCOc1ccc(Cl)c(F)n1	261493943	MHKSAPHXRWRWDG-UHFFFAOYSA-N	189.617	2.663	0	50	AFAA	
O[C@H](c1ccccc1)c1cccs1	110766	AASDNBSTNIJBFZ-LLVKDONJSA-N	190.267	2.830	0	50	AFAA	
COc1ccc([C@@H]2CCC(=O)C2)cc1	32008213	BXVGGHJBRCDSGU-SNVBAGLBSA-N	190.242	2.532	0	50	AFAA	
COC(=N)c1c(C)cc(C)cc1C	37928089	XNIWAZSEBHCRMX-UHFFFAOYSA-N	177.247	2.584	0	50	AFAA	
C1=CCCCCCC1	43599124	URYYVOIYTNXXBN-UHFFFAOYSA-N	110.200	2.897	0	50	AFAA	in-vitro
COC(=O)/C=C/c1cccc(Cl)c1	3852368	QCCTYRQOMYMCCU-AATRIKPKSA-N	196.633	2.526	0	50	AFAA	in-vitro
Clc1cccc2c1CC=C2	71241962	JELMOBXAHCEEQB-UHFFFAOYSA-N	150.608	2.909	0	50	AFAA	in-vitro
C=CC(=O)N[C@H]1CCC(C)(C)C[C@@H]1C	1336702677	SFSODBMHCVHKQL-UWVGGRQHSA-N	195.306	2.503	0	50	AFAA	
O=Cc1cc(F)cc(C(F)(F)F)c1	156289	UZZYXZWSOWQPIS-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
O=C(Nc1ccccc1)C1CCCC1	383539	FRABTSINMBZPJB-UHFFFAOYSA-N	189.258	2.815	0	50	AFAA	
Cc1ccc(-c2cnc(N)s2)cc1	570141	BHSKUJCHFMAMKF-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
Fc1ccc2sc(S)nc2c1	2578014	JXMNNMYCHOHEDG-UHFFFAOYSA-N	185.248	2.724	0	50	AFAA	
C/C=C\C(C)(C)C	71782809	BIDIHFPLDRSAMB-WAYWQWQTSA-N	98.189	2.609	0	50	AFAA	
COC1(c2ccc(C=O)cc2)CCC1	148091332	FPOAZLRMLUPXAP-UHFFFAOYSA-N	190.242	2.525	0	50	AFAA	
O=c1ccc2cc3ccoc3cc2o1	120283	ZCCUUQDIBDJBTK-UHFFFAOYSA-N	186.166	2.539	0	50	AFAA	endogenous,in-man
O=Cc1ccc(F)c(C(F)(F)F)c1	4264794	BIUDHHGROGJSHN-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
CCCCc1cccc(C(=O)O)c1	39419416	BDLOUJHJYJKMON-UHFFFAOYSA-N	178.231	2.727	0	50	AFAA	
CC[C@@H]1CCCN1C(=O)OC(C)(C)C	82610532	JWPIUFHZDRAHKC-SECBINFHSA-N	199.294	2.796	0	50	AFAA	
CC[C@@]12C[C@@H]3C[C@@H](C[C@@](N)(C3)C1)C2	100262298	OVQNSGBYKOJYBK-CDECOKDKSA-N	179.307	2.694	0	50	AFAA	
CCOc1ccc(F)cc1C	129316252	HUEGCPXWRHMZIR-UHFFFAOYSA-N	154.184	2.533	0	50	AFAA	
C[Si](C)(C)c1ccc(F)cc1F	196554827	CVMLAPBCXNIHBT-UHFFFAOYSA-N	186.277	2.510	0	50	AFAA	
CC(C)(C)OCc1cccc(O)c1	219145496	SCXJYWWBWGXPDN-UHFFFAOYSA-N	180.247	2.707	0	50	AFAA	
c1ccc2c(c1)NC[C@H]1CC[C@H]2C1	1857778302	WIPOLDZWRNDIGQ-UWVGGRQHSA-N	173.259	2.996	0	50	AFAA	
CC[C@@](O)(c1ccccc1)C(C)C	1632648	OXHYBLKMOOPCOD-LBPRGKRZSA-N	178.275	2.940	0	50	AFAA	
CCCOc1ccc(C=O)c(C)c1	66325776	WGTVGFZUHDIYSW-UHFFFAOYSA-N	178.231	2.596	0	50	AFAA	in-vitro
CC[C@H](C)O[C@@H]1CC(=O)CC[C@H]1C	725360314	HIFTYMKYMVALPT-WCABBAIRSA-N	184.279	2.559	0	50	AFAA	
Clc1ccc2cc[nH]c2c1	153934	YTYIMDRWPTUAHP-UHFFFAOYSA-N	151.596	2.821	0	50	AFAA	in-vitro
C1CCC([C@H]2CCCCN2)CC1	2545040	DNXQKSGKSCAEIY-LLVKDONJSA-N	167.296	2.709	0	50	AFAA	in-vitro
C[C@@H]1CC[C@@H](C(C)(C)C)[C@H](O)C1	4578232	OLSGPMSPGKZAEI-OPRDCNLKSA-N	170.296	2.830	0	50	AFAA	
FC(F)(F)c1cc(Cl)ccn1	21985250	FZINIBTZNSPWQR-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	in-vitro
Oc1ccc(C2CCCC2)c(O)c1	33961566	IXMNGROEFGBSGO-UHFFFAOYSA-N	178.231	2.755	0	50	AFAA	
Brc1ccnc(C2CC2)c1	42750204	NPUZZKZKHYZOEJ-UHFFFAOYSA-N	198.063	2.722	0	50	AFAA	in-vitro
C=Cc1cccc(F)c1F	71790193	UVROHYVJFZYNPF-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	in-vitro
Clc1ccccc1-c1ccn[nH]1	109075	DWBQZNMWKPXWEK-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	
CCC[C@H](O)c1ccccc1	1680436	HQRWWHIETAKIMO-JTQLQIEISA-N	150.221	2.520	0	50	AFAA	
CCOc1c(F)cccc1Cl	98214280	BZCMFBFUYVSSBK-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
Cc1cc(Cl)cc(C)c1O	1081485	VWYKSJIPZHRLNO-UHFFFAOYSA-N	156.612	2.662	0	50	AFAA	
CCCCOC(=O)OCCCC	1586754	QLVWOKQMDLQXNN-UHFFFAOYSA-N	174.240	2.740	0	50	AFAA	in-vitro
O=C(O)c1c[nH]c2c(Cl)cccc12	12650063	DBCJWTBYVXEBJY-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CCC(=O)c1ccc(OC)cc1C	39408103	UOYQXLFNCLUVBD-UHFFFAOYSA-N	178.231	2.596	0	50	AFAA	
Cc1cccc(F)c1Br	49581118	FYCXRRYRNRDSRM-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	
NCC1(CC(F)(F)F)CCCCC1	71792103	ONLDDVDPXDIHPV-UHFFFAOYSA-N	195.228	2.848	0	50	AFAA	
CCOc1ccc(OC)cc1Cl	82224722	COSZXHNLVKHJNN-UHFFFAOYSA-N	186.638	2.747	0	50	AFAA	
Cc1cccc(C=O)c1C(F)(F)F	148385263	OTNSOGFLSOMESD-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	
Cc1c(C)c(C)c2c(c1C)C[C@@H]2O	1643782	XTTNGENCQQEHBU-NSHDSACASA-N	176.259	2.510	0	50	AFAA	
FC(F)(Cl)Oc1ccccc1	2529888	UCFJMYVFTUOACF-UHFFFAOYSA-N	178.565	2.855	0	50	AFAA	in-vitro
CCCCC(=O)Nc1ncc(C)s1	13330243	RTKYLOJHLQVWJQ-UHFFFAOYSA-N	198.291	2.580	0	50	AFAA	
Fc1ccc(Cl)nc1Cl	39474828	YAXSIJLRAOURJK-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
C[C@@H]1CCN=C2CCCC[C@H]21	96545074	VYWUEZNUFCWXQV-BDAKNGLRSA-N	151.253	2.657	0	50	AFAA	
FC(F)Oc1ccc2ccncc2c1	238535131	QICGAZDTBORDEV-UHFFFAOYSA-N	195.168	2.836	0	50	AFAA	
Nc1c(F)cc(F)c(Cl)c1Cl	263623976	MGYQMFJHKNAHBR-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
O=C(O)c1cc2sccc2s1	107891	GVZXSZWCZGKLRS-UHFFFAOYSA-N	184.241	2.661	0	50	AFAA	in-vitro
CCSc1ccc(C(=O)O)s1	223787	JELCXTWBBLAQMG-UHFFFAOYSA-N	188.273	2.558	0	50	AFAA	in-vitro
COC(=O)Nc1ccccc1Cl	396479	SJTVPRCAJODHGA-UHFFFAOYSA-N	185.610	2.518	0	50	AFAA	
CC(C)Oc1ccc(N)cc1Cl	6678019	YXBDJALKYPUAFT-UHFFFAOYSA-N	185.654	2.709	0	50	AFAA	
O=C1CCCc2cc(Cl)ccc21	21992750	WQKHERPPDYPMNX-UHFFFAOYSA-N	180.634	2.859	0	50	AFAA	in-vitro
OC1(c2cccc(F)c2)CCCCC1	134769	PQSFDHKUPBPVLK-UHFFFAOYSA-N	194.249	2.977	0	50	AFAA	in-vitro
c1cc2cccc3[nH]cnc(c1)c23	1506600	AAQTWLBJPNLKHT-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	in-vitro
CCOc1ccc(C)cc1OCC	1841139	ABJOFFUIJZDZBE-UHFFFAOYSA-N	180.247	2.792	0	50	AFAA	
CC[C@](C)(O)CCC=C(C)C	2522752	JRTBBCBDKSRRCY-JTQLQIEISA-N	156.269	2.894	0	50	AFAA	
CCN(CC)c1cccc(N=O)c1	4558765	LRQXIABIJPICTO-UHFFFAOYSA-N	178.235	2.931	0	50	AFAA	
C[C@@H]1CC(=O)[C@H]2CCCC[C@H]2S1	245256744	SFGSZMRVJPJBAX-NQMVMOMDSA-N	184.304	2.640	0	50	AFAA	
COc1cc2[nH]ccc2cc1Cl	2539049	YZOVTJRDGFRPRI-UHFFFAOYSA-N	181.622	2.830	0	50	AFAA	in-vitro
O=Cc1cc(F)ccc1C(F)(F)F	2560171	MITVIZWTPVYRDO-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
COc1ccc2oc(C)cc2c1	3010397	IKUBQGOYKPKCKQ-UHFFFAOYSA-N	162.188	2.750	0	50	AFAA	biogenic,in-vitro
O=Cc1ccc([C@@H]2CCCCO2)s1	20417685	APFLKYMBWVBWSD-VIFPVBQESA-N	196.271	2.802	0	50	AFAA	in-vitro
COc1ccc(Cl)c(C)c1C	39259829	HHBADVDGSLERMV-UHFFFAOYSA-N	170.639	2.965	0	50	AFAA	
CCOc1cc(Cl)ccc1[C@@H](C)N	601014838	ZAVBWPZQNFKXIK-SSDOTTSWSA-N	199.681	2.758	0	50	AFAA	
Cc1nc2ccccc2nc1Cl	331724	PXDLUYLWPJMGJA-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
C[C@H](CC(=O)O)[C@@H](C)c1ccccc1	766506	XKYBANVIJAAGIL-NXEZZACHSA-N	192.258	2.901	0	50	AFAA	
C=Cc1ccc(C=C)cc1	2015938	WEERVPDNCOGWJF-UHFFFAOYSA-N	130.190	2.973	0	50	AFAA	
Cc1c(Cl)ccnc1Cl	21297812	CHXVGBPDDVLUTO-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
Clc1ccnc2ccsc12	30677668	GYQUXKQLCNFKQT-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
Nc1ccc2cc(F)ccc2c1	39119026	HDNDTCOAZCSWGM-UHFFFAOYSA-N	161.179	2.561	0	50	AFAA	
CC1=NN=C(c2ccccc2)C1(C)C	39253367	UPLOVBMAYBTYAQ-UHFFFAOYSA-N	186.258	2.891	0	50	AFAA	
CC(C)(O)CCCc1ccccc1	1597497	VLVIXHCNKDTNEL-UHFFFAOYSA-N	178.275	2.780	0	50	AFAA	
CC[C@H](C)NCCc1ccccc1	2027698	QQANEHTZDNVRFU-NSHDSACASA-N	177.291	2.617	0	50	AFAA	
CCCNc1ccccc1	2034349	CDZOGLJOFWFVOZ-UHFFFAOYSA-N	135.210	2.509	0	50	AFAA	
CCCCn1c(C)ccc1C	3123628	JGKOPBGMDUJNPF-UHFFFAOYSA-N	151.253	2.905	0	50	AFAA	
Cc1ccc([C@@H]2CCCN2)c(C)c1	3732345	UOPALANXPTYMFE-LBPRGKRZSA-N	175.275	2.728	0	50	AFAA	in-vitro
O=Cc1cc2ccc(Cl)cc2[nH]1	35270845	GSSNKPINGXEIFI-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	
O[C@@H]1C=CC23C=CC=CC2(C=CC=C3)C1	45071587	BSRJVSITILMYOS-IYXRBSQSSA-N	198.265	2.532	0	50	AFAA	
CC12CCCC(C)(CCC1)N2[O]	103686123	GGWCZKZSILYISB-UHFFFAOYSA-N	168.260	2.519	0	50	AFAA	
Cc1cc(Cl)ccc1S	405149	YIUPEFSJLWXHJR-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
O[C@@H]1CCCC[C@H]1c1ccccc1	1577064	AAIBYZBZXNWTPP-NWDGAFQWSA-N	176.259	2.705	0	50	AFAA	in-vitro
Cc1ccc(Br)cc1C=O	2546087	YILPAIKZHXATHY-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
CC[C@@H](N)c1ccc(C)cc1C	4298906	CUMKAEFZXDVXGM-LLVKDONJSA-N	163.264	2.713	0	50	AFAA	in-vitro
CCNCc1ccc(SC)cc1	8227290	VFHSHUCUJKSJJX-UHFFFAOYSA-N	181.304	2.518	0	50	AFAA	
O=Cc1cc(Cl)c(Cl)cc1F	117657617	OXEVLIPBDBFQBA-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
CCCC[C@@H](CC)COCCCN	1587818	DVFGEIYOLIFSRX-LLVKDONJSA-N	187.327	2.568	0	50	AFAA	
CCC[C@H](C)C(=O)C(C)C	2017256	MMEXTUAHJZOQKN-QMMMGPOBSA-N	142.242	2.648	0	50	AFAA	in-vitro
COc1ccc2c(O)cccc2c1	2509476	LPPSENSUXVOOII-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
Nc1ncc(Cl)c(Cl)c1Cl	14982165	BWSNIHZGJLDIMW-UHFFFAOYSA-N	197.452	2.624	0	50	AFAA	in-vitro
CCC[C@H](C)Oc1cc(F)ccc1N	95217911	CQSPAZIVKBYORP-QMMMGPOBSA-N	197.253	2.975	0	50	AFAA	
C[C@@H]1CC[C@@](CO)([Si](C)(C)C)C1	169832201	ZCHARCVILOOTSR-NXEZZACHSA-N	186.371	2.877	0	50	AFAA	
CCCO[C@H]1CC(=O)CCC1(C)C	725362183	QICOAMUGDYYGDJ-JTQLQIEISA-N	184.279	2.561	0	50	AFAA	
CC(=O)O[C@@H](C)[C@H](C)c1ccccc1	409752	RRPZBUZEYVUSEG-UWVGGRQHSA-N	192.258	2.742	0	50	AFAA	
Cc1csc(CC(C)C)n1	2510295	JBUCYVMFLWLDIO-UHFFFAOYSA-N	155.266	2.650	0	50	AFAA	in-vitro
O=Cc1ccc(CSC(F)F)o1	3284956	GOTVJPNODASOTN-UHFFFAOYSA-N	192.186	2.548	0	50	AFAA	in-vitro
CC(C)(C)[C@H]1CCCC[C@@H]1N	5559855	GEYTUFUSXAMSQK-IUCAKERBSA-N	155.285	2.550	0	50	AFAA	in-vitro
C/C=C1\CCCC[C@H]1C[C@@H](C)O	43762941	LMFOLYNYSCLXJH-SOSIVERLSA-N	168.280	2.894	0	50	AFAA	
CN[C@H](C)Cc1cc2ccccc2o1	140475775	ANJIDHKQUCZNQY-SECBINFHSA-N	189.258	2.583	0	50	AFAA	in-vitro
C[C@@H]1CCc2ccccc2NC1	219351066	PWNQHRYJEUOAID-SECBINFHSA-N	161.248	2.681	0	50	AFAA	
O[C@@H](c1ccccc1)c1cccs1	110763	AASDNBSTNIJBFZ-NSHDSACASA-N	190.267	2.830	0	50	AFAA	
O=Cc1ccc(-c2ccc(F)cc2)o1	242198	CKQKBILGSICMPT-UHFFFAOYSA-N	190.173	2.898	0	50	AFAA	in-vitro
c1ccc(NCCc2ccccn2)cc1	395100	OVEIBLKKCHUOFY-UHFFFAOYSA-N	198.269	2.736	0	50	AFAA	
O=C1CCCSc2ccccc21	399041	WKSQUBWTMSEHDF-UHFFFAOYSA-N	178.256	2.755	0	50	AFAA	
FC(F)(F)c1ccc(Cl)nc1	2168608	JFZJMSDDOOAOIV-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	
COc1ccc([C@@H]2CCCO2)cc1	5360531	SYLBBJRVLCOCTQ-NSHDSACASA-N	178.231	2.547	0	50	AFAA	
CC[C@H](C)N1CCC(C)CC1	15442185	ILNCSBVBXKVVDN-JTQLQIEISA-N	155.285	2.517	0	50	AFAA	
CCCC(CCC)OC(C)=O	39406871	JPXGPRBLTIYFQG-UHFFFAOYSA-N	158.241	2.518	0	50	AFAA	
Cc1cc2[nH]c(=S)[nH]c2cc1C	239005	CKUXMYYDAQIJRQ-UHFFFAOYSA-N	178.260	2.842	0	50	AFAA	in-vitro
Cc1c(F)c(F)c(C)c(F)c1F	409360	IWKPBYPUIPVYNZ-UHFFFAOYSA-N	178.128	2.860	0	50	AFAA	
Cc1ccccc1C1=CCN(C)CC1	2516059	BORHNVHYIYTKKC-UHFFFAOYSA-N	187.286	2.714	0	50	AFAA	in-vitro
C=C=CC1CCCCC1	2556437	CQHBBSICMXUMIB-UHFFFAOYSA-N	122.211	2.908	0	50	AFAA	
CCCc1ccc([C@H](C)N)cc1	3705367	JJHHWCQQAOZVKQ-VIFPVBQESA-N	163.264	2.659	0	50	AFAA	in-vitro
Cc1cc(O)cc(C(C)(C)C)c1	5765144	JOISCPZYGOECQA-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	
COc1cc(-c2ccccc2)ccn1	47211952	JQBGXZBRNVIYRH-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	
Fc1ccc2[nH]c(=S)oc2c1	71981116	RPTXVOBIDXKEFW-UHFFFAOYSA-N	169.180	2.629	0	50	AFAA	in-vitro
Cc1onc2ccc(Cl)cc12	98179416	ROULTALCAKGXHK-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	
C1CC2CCC3CCC1C23	1722023	MVMFUXACHPDDMY-UHFFFAOYSA-N	136.238	2.833	0	50	AFAA	
CC[C@H](C)Nc1ccccc1	2036624	LAMTXWQPHWUMLX-VIFPVBQESA-N	149.237	2.897	0	50	AFAA	in-vitro
CCOc1ccc(C(C)=O)cc1Cl	20134175	MWQVRYBEWMUXQQ-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	
Nc1ccc(C2=CCCCC2)cn1	306357190	UXYPLROKMSDVIO-UHFFFAOYSA-N	174.247	2.621	0	50	AFAA	
Br/C=C/c1ccoc1	306913618	PQNOCFKFBJNGLS-HNQUOIGGSA-N	173.009	2.645	0	50	AFAA	
CCCCOc1ccccc1	1586758	YFNONBGXNFCTMM-UHFFFAOYSA-N	150.221	2.866	0	50	AFAA	
CC(C)(C)C1CCC(C(=O)O)CC1	1683860	QVQKEGYITJBHRQ-UHFFFAOYSA-N	184.279	2.924	0	50	AFAA	in-vitro
Cc1ccc(C)c(C)c1	1692473	GWHJZXXIDMPWGX-UHFFFAOYSA-N	120.195	2.612	0	50	AFAA	endogenous,in-man
Clc1nccc(-c2ccccc2)n1	2023648	AAZYJKNISGEWEV-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
Clc1cc2nccc(Cl)c2cn1	85210671	JGOTXCGNCXEAAY-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
COc1ccc(C2CCC2)cc1C=O	725242662	RKASUSYTGOIXCA-UHFFFAOYSA-N	190.242	2.775	0	50	AFAA	
CCc1ccc(C(=O)C2CC2)cc1	1697383	DNNQUDHIAKQKFH-UHFFFAOYSA-N	174.243	2.842	0	50	AFAA	in-vitro
CCSc1ccc(OC)cc1	33835178	JOTUDFBFCFFMNN-UHFFFAOYSA-N	168.261	2.807	0	50	AFAA	
Fc1ccc(F)c2ncccc12	1722848	RUGDURZULGJEHD-UHFFFAOYSA-N	165.142	2.513	0	50	AFAA	in-vitro
CCCCc1ccc(C=O)cc1	2003733	ARIREUPIXAKDAY-UHFFFAOYSA-N	162.232	2.842	0	50	AFAA	in-vitro
c1ccc2c(c1)Nc1ccncc1O2	104684162	QEMLWYMNHSJNRH-UHFFFAOYSA-N	184.198	2.931	0	50	AFAA	
CC[C@H](C)[C@@H]1CCCCC1=O	1577445	RQXTZKGDMNIWJF-IUCAKERBSA-N	154.253	2.792	0	50	AFAA	endogenous,in-man
CCC[n+]1c(C)sc2ccccc21	4775581	SPNULQAFNCKAPD-UHFFFAOYSA-N	192.307	2.907	0	50	AFAA	
CC[C@@](C)(C(=O)O)c1cccs1	12336833	YEZDCLXQBCFFHQ-SECBINFHSA-N	184.260	2.500	0	50	AFAA	
CC[C@H](C)[C@H](N)c1ccccc1	19415351	PCELVXFUVRHMRO-ONGXEEELSA-N	163.264	2.733	0	50	AFAA	
Clc1cnc2cccc(Cl)c2n1	39075262	OSJZMZFNSNCFCO-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
N=C(O)[C@@H]1C[C@@H]1c1cc(F)ccc1F	334612465	XXOLJZIQGQGPPB-HTRCEHHLSA-N	197.184	2.604	0	50	AFAA	
O=Cc1c(Cl)ccc2ccoc12	1536220133	QHLBREHYWLVOGQ-UHFFFAOYSA-N	180.590	2.899	0	50	AFAA	
CCCN[C@H]1CCC[C@H](C)C1	10473489	XCSDZAOBQAHRBV-UWVGGRQHSA-N	155.285	2.565	0	50	AFAA	in-vitro
CCc1c(C=O)[nH]c2ccc(C)cc12	34925321	AIBPAVCYCYEQQN-UHFFFAOYSA-N	187.242	2.851	0	50	AFAA	
Clc1ccc2ccsc2n1	35975662	FBLJMPADHWBVBA-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	
NN(Cc1ccccc1)c1ccccc1	281808	SQMOOVFBFVTTGF-UHFFFAOYSA-N	198.269	2.567	0	50	AFAA	in-vitro
NC1c2ccccc2-c2ccccc21	1724407	OUGMRQJTULXVDC-UHFFFAOYSA-N	181.238	2.715	0	50	AFAA	in-vitro
Nc1cccc(OC2CCCC2)c1	9239396	XQNLSQQEYXXVRM-UHFFFAOYSA-N	177.247	2.590	0	50	AFAA	in-vitro
CCC(=O)c1ccc(OC)c(C)c1	11631524	BTDAUZLVABMUJM-UHFFFAOYSA-N	178.231	2.596	0	50	AFAA	in-vitro
CCOC(=O)C1[C@@H]2CCC=CCC[C@@H]12	148148662	BAOUWGVQCUYLAA-NXEZZACHSA-N	194.274	2.542	0	50	AFAA	
Cc1ccc(-c2nccn2C2CC2)cn1	1940197099	RRVWXJPCRNZXSK-UHFFFAOYSA-N	199.257	2.588	0	50	AFAA	
O=C(O)c1ccc2c3c(cccc13)CC2	80395	DXKAWGBIIVQFIE-UHFFFAOYSA-N	198.221	2.637	0	50	AFAA	in-vitro
CNC(c1ccccc1)c1ccccc1	1667113	SHDMMLFAFLZUEV-UHFFFAOYSA-N	197.281	2.995	0	50	AFAA	
Cc1cccc(C)c1-n1ccc(C=O)c1	4237768	XGYWMIOYSRBPAT-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	
Cc1cc(CCCC(=O)O)ccc1F	4998673	FULMKQGHCXYECN-UHFFFAOYSA-N	196.221	2.541	0	50	AFAA	in-vitro
O=C(O)[C@@H]1C[C@H]1c1ccccc1Cl	31829253	FXRZNBPQNVOJTP-JGVFFNPUSA-N	196.633	2.528	0	50	AFAA	
Cc1cc(N=O)cc(Cl)c1O	36378894	PTUGLBVXDWBNSD-UHFFFAOYSA-N	171.583	2.752	0	50	AFAA	in-vitro
C[C@H]1CC(C)(C)[C@H]2CCC(=O)[C@@H]12	71786255	HFVKMQZQCXVGLN-NRPADANISA-N	166.264	2.648	0	50	AFAA	
CC(=O)c1cccc([C@@]2(C)CCO2)c1	1535541722	HNFCJPGFUSZDIY-GFCCVEGCSA-N	190.242	2.525	0	50	AFAA	
CC(C)C[C@@H](C(=O)O)c1ccccc1	393308	DHURPAIUOZIQDQ-LLVKDONJSA-N	192.258	2.901	0	50	AFAA	in-vitro
C/C=C/c1ccc(OC)c(OC)c1	404370	NNWHUJCUHAELCL-SNAWJCMRSA-N	178.231	2.737	0	50	AFAA	biogenic,in-vitro
COc1ccc(-c2ccccc2N)cc1	2574092	AUUXOXVQBXLAKY-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	
CC1=NO[C@@H]2CCC=CCC[C@H]12	25720621	WNDBIHKXFOBPPC-NXEZZACHSA-N	165.236	2.508	0	50	AFAA	
Cc1cc2c(Cl)ccnc2[nH]1	44857673	OFCAZVVESRXGRC-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
Oc1ccc(Cl)cc1-c1ccno1	100002813	AAJXJLYUWKMQNO-UHFFFAOYSA-N	195.605	2.701	0	50	AFAA	in-vitro
Nc1c(F)c(Cl)cc(F)c1Cl	263624181	OCQVYWAZPQQMBU-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
CC(=O)c1ccc(OC(C)C)cc1	149357	YTKFPAFKJWBAFG-UHFFFAOYSA-N	178.231	2.676	0	50	AFAA	in-vitro
CC(C)OC(=O)c1cccc(Cl)c1	6328062	WDIWPDMGFDKALY-UHFFFAOYSA-N	198.649	2.905	0	50	AFAA	
C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2CC1=O	141331346	VWFXPROOUAWFEE-KJPMQGKISA-N	178.275	2.648	0	50	AFAA	
C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	252008940	QRRSVXFRVNKQIF-WRWGMCAJSA-N	156.228	2.717	0	50	AFAA	
Nc1cc(F)c(Cl)c(Cl)c1F	263622913	BZNUORCPJLNKNH-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
CCC(=O)Nc1ccc(Cl)cc1C	399264	JKHFHJSPWJVHJT-UHFFFAOYSA-N	197.665	2.997	0	50	AFAA	
CCCCOCCCC	1586751	DURPTKYDGMDSBL-UHFFFAOYSA-N	130.231	2.603	0	50	AFAA	
Cc1oc(-c2cccs2)nc1C=O	19088783	ZFDVGEONFFIDAG-UHFFFAOYSA-N	193.227	2.524	0	50	AFAA	in-vitro
CCc1nc(N)sc1C(C)(C)C	216062831	YQVGIHCBFADLRM-UHFFFAOYSA-N	184.308	2.585	0	50	AFAA	
CCC[C@@H]1CCC(=O)C[C@@H]1SC	725362230	QWXPURLWLKHBFE-SCZZXKLOSA-N	186.320	2.887	0	50	AFAA	
O=C1CCCC[C@@H]1Nc1ccccc1	96422	AWMZFBYYIATTOW-NSHDSACASA-N	189.258	2.610	0	50	AFAA	in-vitro
C1=CCC23CC=CCC2(C1)COC3	45027666	PELNDQLPVQXCQG-UHFFFAOYSA-N	176.259	2.689	0	50	AFAA	
Oc1c(Cl)ccc(F)c1Cl	138935094	TUUGYZALCDNGEO-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	in-vitro
CC(C)[C@H](C)O[C@@H]1CC(=O)CC[C@H]1C	725361814	NXHDMUDYYYXUNQ-JFGNBEQYSA-N	198.306	2.805	0	50	AFAA	
CN(C)c1ccc(-c2ccncc2)cc1	51417	JJCFKNYYQZDTMT-UHFFFAOYSA-N	198.269	2.815	0	50	AFAA	biogenic
Clc1ccc(C2CCNCC2)cc1	971597	VKQHTSSNSJIMAL-UHFFFAOYSA-N	195.693	2.807	0	50	AFAA	in-vitro
CNCc1ccc(C(C)(C)C)cc1	3281392	ZSHCHOYJMLEAOX-UHFFFAOYSA-N	177.291	2.704	0	50	AFAA	
CC(C)c1cc2cccnc2[nH]1	5138432	ZLXXGCGRNLCQDN-UHFFFAOYSA-N	160.220	2.686	0	50	AFAA	
NCc1ccccc1Oc1ccccc1	12370410	WXCFCNCGPYJALB-UHFFFAOYSA-N	199.253	2.938	0	50	AFAA	in-vitro
CCCCc1ccc(O)c(C=O)c1	33952031	RMXFTNYYIDMHAB-UHFFFAOYSA-N	178.231	2.547	0	50	AFAA	
COC1=N[C@@]2(C)CC(C)=C(C)C[C@]12C	45027698	DGDVZTQQNOAZNK-NEPJUHHUSA-N	193.290	2.940	0	50	AFAA	
Clc1ccc([C@@H]2NCCS2)cc1	56894657	CRGIYWDTHYLXNH-SECBINFHSA-N	199.706	2.675	0	50	AFAA	in-vitro
CCSc1ccc(Cl)cn1	59517619	VVSVFABARJMHCU-UHFFFAOYSA-N	173.668	2.847	0	50	AFAA	
CCc1ccc(Cl)c(C(=O)O)c1	67794426	IAOYMAFXRJTBQR-UHFFFAOYSA-N	184.622	2.601	0	50	AFAA	
CC(C)(C)c1cc(C=O)cs1	147329982	DEWPYIZMKGTNJM-UHFFFAOYSA-N	168.261	2.858	0	50	AFAA	
O=Cc1cc(Cl)sc1Cl	165197	PTHQASYUHZFSKR-UHFFFAOYSA-N	181.043	2.867	0	50	AFAA	in-vitro
CCC(=O)Nc1ccc(C)c(Cl)c1	363246	DJKZTHGBRJVGNO-UHFFFAOYSA-N	197.665	2.997	0	50	AFAA	
COc1ccc2ccc(OC)cc2c1	407015	PPKHAIRFQKFMLE-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	in-vitro
CC(=O)CSCc1ccccc1	2165911	OIEDQMIEPJIRFT-UHFFFAOYSA-N	180.272	2.509	0	50	AFAA	
CC[C@@H](C)Oc1ccccc1C=O	5655307	NHIGQSREBZKSAJ-SECBINFHSA-N	178.231	2.676	0	50	AFAA	in-vitro
CC/C=C(/[C@@H](O)CC)[Si](C)(C)C	169827599	YBXXKNUECZTABD-CUQRQBARSA-N	186.371	2.971	0	50	AFAA	
Nc1cc(-c2ccccc2)ccc1O	154832	IGIDZGNPFWGICD-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	aggregator,biogenic,in-vitro
Cc1ccc(SCCC(=O)O)cc1	161513	ZRYGVBRPRKRFHJ-UHFFFAOYSA-N	196.271	2.562	0	50	AFAA	in-vitro
O=C(O)c1ccc(Cl)c(Cl)c1	388271	VPHHJAOJUJHJKD-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
Cc1cc(N)cc(C(F)(F)F)c1	2382276	WYDJMBLMXGCHOL-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	
Cc1ccccc1-c1ccc(N)nc1	16946524	BNGWKXUIDHFROZ-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	in-vitro
CCNc1ccc(C)c(F)c1	19956185	CNOKNKGFKLTLTC-UHFFFAOYSA-N	153.200	2.566	0	50	AFAA	
Cc1cc2cc(Cl)cnc2[nH]1	35569585	NSEANKJGGQKQEJ-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
C=CC(=O)N[C@H]1CC[C@@H](C(C)C)CC1	113766219	JXPYFPUCADHXEJ-XYPYZODXSA-N	195.306	2.503	0	50	AFAA	
O=C1CCCCc2ccccc2C1	196102359	YWKDMMYOYNTWNY-UHFFFAOYSA-N	174.243	2.525	0	50	AFAA	
CCC(=O)c1cccc(C)c1	4582826	QHVNQIJBHWOZRJ-UHFFFAOYSA-N	148.205	2.588	0	50	AFAA	in-vitro
C[C@H](C(=O)O)C1CCC(F)(F)CC1	139565894	USXTVXJALWOBMF-LURJTMIESA-N	192.205	2.533	0	50	AFAA	
CC[C@H](C)O[C@H]1CC(=O)CCC1(C)C	725358965	AMNPPUYPSZNANK-ONGXEEELSA-N	198.306	2.949	0	50	AFAA	
COc1c(C)cc(C)cc1C(C)=O	2511064	DWERFCCYBUXHNJ-UHFFFAOYSA-N	178.231	2.515	0	50	AFAA	
Clc1cccc2c1NCCC2	19258100	NLSDMOYGCYVCFC-UHFFFAOYSA-N	167.639	2.698	0	50	AFAA	in-vitro
Nc1ccccc1C1CCCC1	33487343	RNEFHIAHLCMFLV-UHFFFAOYSA-N	161.248	2.926	0	50	AFAA	in-vitro
C1=C[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32	101140036	VVQPGPGAEHQIBD-YNFQOJQRSA-N	134.222	2.609	0	50	AFAA	
C=CC(=O)NC1CCC(C)(CC)CC1	1616025888	IFAQABWSFQRBQU-UHFFFAOYSA-N	195.306	2.648	0	50	AFAA	
Cn1c2c(c3ccccc31)C(=O)CCC2	52623	HHJUJCWZKJMCLC-UHFFFAOYSA-N	199.253	2.697	0	50	AFAA	biogenic,in-vitro
Cc1ccccc1SCCC(=O)O	400319	OCHWQEKUVXZPCI-UHFFFAOYSA-N	196.271	2.562	0	50	AFAA	
Cc1cc(-c2ccccc2)no1	1621001	UCGIIOJWRLQBRP-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	
c1cc(-c2ccc3[nH]ncc3c2)ccn1	44830644	CILGVAIRQUNMLT-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CC1(C)C=Cc2cc(N)cc(F)c21	255190641	YMPXJEFJASLYNC-UHFFFAOYSA-N	177.222	2.712	0	50	AFAA	
O=C(O)CC1C2CC3CC(C2)CC1C3	437057	KVBKBENCOHRLFW-UHFFFAOYSA-N	194.274	2.533	0	50	AFAA	
O[C@@H]1CCCC[C@@H]1c1ccccc1	1577063	AAIBYZBZXNWTPP-VXGBXAGGSA-N	176.259	2.705	0	50	AFAA	in-vitro
CCOc1ccc([C@H]2CCCN2)cc1	3732259	PAFDTMCQTGTHTN-GFCCVEGCSA-N	191.274	2.510	0	50	AFAA	in-vitro
C[C@@H](O)CC12CC3CC(CC(C3)C1)C2	3897087	QWTWAILYRPEELS-HIVKSXORSA-N	194.318	2.974	0	50	AFAA	
CC[C@@](C)(OC)c1ccccc1	1686425	YSVFTHSFNIAHNH-LLVKDONJSA-N	164.248	2.958	0	50	AFAA	
Oc1ccc2sccc2c1	75538795	CCSUVDYTBGWFIB-UHFFFAOYSA-N	150.202	2.607	0	50	AFAA	
CCCS[C@H]1CC(=O)CC[C@@H]1C	725360728	IWCLGBNEUMRKIX-WPRPVWTQSA-N	186.320	2.887	0	50	AFAA	
Fc1ccc(S)cc1Cl	167089	SFSHSIFYTWIGSF-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	in-vitro
CCCCNc1ccccc1	1566612	VSHTWPWTCXQLQN-UHFFFAOYSA-N	149.237	2.899	0	50	AFAA	
C[C@H](O)c1ccccc1C(F)(F)F	2140968	VGHBIJJTMFYTPY-LURJTMIESA-N	190.164	2.759	0	50	AFAA	in-vitro
NCCCCC1CCCCC1	2566231	NQJLVGQKPMVHTD-UHFFFAOYSA-N	155.285	2.696	0	50	AFAA	in-vitro
Cc1ccsc1CNCC(C)C	5982097	RAFNNRGHNQPSGA-UHFFFAOYSA-N	183.320	2.802	0	50	AFAA	
ClC=C(Cl)Cl	8214699	XSTXAVWGXDQKEL-UHFFFAOYSA-N	131.389	2.502	0	50	AFAA	endogenous,world
COC(=O)C1=C(C)CC[C@H]1C(C)C	43762868	NBJZDCLLPOQQBO-VIFPVBQESA-N	182.263	2.542	0	50	AFAA	
C1CC[C@@H]2C[C@@H]2[C@@H]2C[C@@H]2C1	71785954	RYKKPRYFAPLJIH-FIRGSJFUSA-N	136.238	2.833	0	50	AFAA	
CN([Si](C)(C)C)[Si](C)(C)C	169747122	ZSMNRKGGHXLZEC-UHFFFAOYSA-N	175.424	2.588	0	50	AFAA	
O=c1ccc2ccc3occc3c2o1	73700	XDROKJSWHURZGO-UHFFFAOYSA-N	186.166	2.539	0	50	AFAA	endogenous,in-man
CCP(CC)c1ccccc1	1606010	LVTCZSBUROAWTE-UHFFFAOYSA-N	166.204	2.834	0	50	AFAA	in-vitro
O[C@@H]1C=C[C@@]23C=CC=C[C@]12CCCC3	101140132	MBHPMBWAFUVWFM-AGIUHOORSA-N	188.270	2.590	0	50	AFAA	
Oc1ccc(Cl)cc1C(F)F	212786102	FXWZQBSJGZFCGU-UHFFFAOYSA-N	178.565	2.983	0	50	AFAA	
Cc1cccc(NC(=O)C(C)C)c1	29799	OFKDADAPWXHGJJ-UHFFFAOYSA-N	177.247	2.590	0	50	AFAA	
Fc1cc(Cl)ccc1-c1nnco1	169725160	QSKOPXOPCFHULF-UHFFFAOYSA-N	198.584	2.529	0	50	AFAA	
CCCCC(=O)[C@@H](C)CC	2166626	NXTOCVYXABBSGX-QMMMGPOBSA-N	142.242	2.792	0	50	AFAA	in-vitro
C[C@H]1CC(=O)Nc2ccccc2S1	4336416	CXASIAXPOQHFJJ-ZETCQYMHSA-N	193.271	2.509	0	50	AFAA	in-vitro
O=C1CCc2cc(F)c(Cl)cc21	54965488	KSPREBGZJITQJG-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
O[C@@H]1CCCC=CCCCC1	256169353	NJKICLYQBSRNSH-SNVBAGLBSA-N	154.253	2.648	0	50	AFAA	
NCc1ccc(-c2cccs2)cc1	158702	YKNLMMDEWQZCLJ-UHFFFAOYSA-N	189.283	2.874	0	50	AFAA	in-vivo
CCOc1ccccc1[C@H]1CCCN1	3732355	BQXZOGXUPMYSLZ-LLVKDONJSA-N	191.274	2.510	0	50	AFAA	in-vitro
Cc1ccc(C)c([C@@H]2CCCN2)c1	4237589	YDFGECBUKLAMHF-LBPRGKRZSA-N	175.275	2.728	0	50	AFAA	in-vitro
Clc1cc2ncccc2c(Cl)n1	35270048	HNRPBMNTCYRAJD-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
CCOC(=O)c1ccc(Cl)s1	157090	BMOKMXXTOZFEIZ-UHFFFAOYSA-N	190.651	2.578	0	50	AFAA	in-vitro
CC(C)C(=O)Nc1ccccc1Cl	383495	JHCUDKMENCRKFQ-UHFFFAOYSA-N	197.665	2.935	0	50	AFAA	
CCCCCOc1cccnc1	2164588	GKACYEDEVWNLBG-UHFFFAOYSA-N	165.236	2.651	0	50	AFAA	
Cc1ccc(N2CCCCC2)c(N)c1	8702590	SILRIKUXTCVQEC-UHFFFAOYSA-N	190.290	2.568	0	50	AFAA	in-vitro
Cc1cccc(OC(C)C)c1	14592877	HZLKLSRFTPNXMY-UHFFFAOYSA-N	150.221	2.782	0	50	AFAA	
CCSc1nc2ccc(N)cc2o1	19094317	OJWYWNNMSWKNLD-UHFFFAOYSA-N	194.259	2.522	0	50	AFAA	in-vitro
C[C@H]1c2ccc(O)cc2OC1(C)C	39207267	YWFHYFLFJRJJDF-ZETCQYMHSA-N	178.231	2.667	0	50	AFAA	in-vitro
C[C@H]1C[C@@H](C)c2ccccc2N1	70651396	XBRNQOFIQPGJDQ-BDAKNGLRSA-N	161.248	2.994	0	50	AFAA	
CC1=C[C@H]2CC[C@H]1[C@@]2(O)C(C)(C)C	101053661	QJMNKBVOPMKMOF-CKYFFXLPSA-N	180.291	2.750	0	50	AFAA	
Cc1ccc(F)c2oc(C(=O)O)cc12	140509634	RLYJSALTROJCQG-UHFFFAOYSA-N	194.161	2.579	0	50	AFAA	
CCCCCc1ccccn1	3881710	HSDXVAOHEOSTFZ-UHFFFAOYSA-N	149.237	2.814	0	50	AFAA	endogenous,in-man
COC(=O)[C@@H](c1ccccc1)C(C)C	4823526	RHOGKBHFZYAOSG-LLVKDONJSA-N	192.258	2.599	0	50	AFAA	in-vitro
FC(F)(F)c1ccc2cn[nH]c2c1	14985616	PFAFARJWFBPNIN-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
C[C@]1(c2ccccc2)CCCNCC1	224937462	XROKUYOSRDIQDC-ZDUSSCGKSA-N	189.302	2.718	0	50	AFAA	in-vitro
CCS[C@@H]1CC(=O)CC[C@@H]1CC	725361686	NFGFXNIHPHMWGY-WCBMZHEXSA-N	186.320	2.887	0	50	AFAA	
N[C@H](Cc1ccccc1)c1ccccc1	1236881	DTGGNTMERRTPLR-CQSZACIVSA-N	197.281	2.929	0	50	AFAA	in-vitro
CC(C)/C=C/C(C)C	1699549	KNCMKWVOMRUHKZ-AATRIKPKSA-N	112.216	2.855	0	50	AFAA	
C[C@H](CC(=O)O)c1ccc(Cl)cc1	6442863	LLKLMXXUXVQSIS-SSDOTTSWSA-N	198.649	2.918	0	50	AFAA	in-vitro
C=Cc1ccccc1C(=O)OCC	22002790	KTLPNEZOGCOFJE-UHFFFAOYSA-N	176.215	2.506	0	50	AFAA	in-vitro
Clc1cccc(-c2ccno2)c1	40456628	CFYQBZOVTJXQDQ-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
CCNc1cc(F)cc(F)c1F	45796041	PFIGMTYJDCZRJF-UHFFFAOYSA-N	175.153	2.536	0	50	AFAA	
C[C@H]1[C@H](c2ccccc2)CCCN1C	96026897	YGSCDPRMMHMQBM-WCQYABFASA-N	189.302	2.884	0	50	AFAA	
Fc1cc(Cl)ncc1C(F)(F)F	238597580	LTQHVWUWPXRZTR-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
Cc1n[nH]cc1-c1ccc(F)cc1F	725271305	BUMSUKIXLQNMHY-UHFFFAOYSA-N	194.184	2.663	0	50	AFAA	
O=CNc1ccc(Cl)c(Cl)c1	395009	WTKFBCXCSGVNOE-UHFFFAOYSA-N	190.029	2.562	0	50	AFAA	
Cc1nc2cc(Cl)ccc2o1	395561	HJCIGAUHTJBHBQ-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	in-vitro
COC(=O)c1cccc2ccccc12	400137	HMRROBKAACRWBP-UHFFFAOYSA-N	186.210	2.626	0	50	AFAA	in-vitro
CC[C@@](C)(O)CCCC(C)C	1716732	DLHQZZUEERVIGQ-SNVBAGLBSA-N	158.285	2.974	0	50	AFAA	endogenous,in-man
CC(C)Oc1ccccc1S	39198706	XGMRHSDVJHSXPS-UHFFFAOYSA-N	168.261	2.763	0	50	AFAA	
CCc1ccccc1SC	95147717	WEBZMGHVGASLFJ-UHFFFAOYSA-N	152.262	2.971	0	50	AFAA	
c1ccc(C2=N[C@H]2c2ccccn2)cc1	138418664	YMEVVUXMYYYSCK-ZDUSSCGKSA-N	194.237	2.626	0	50	AFAA	
Cc1nc2c(F)c(F)ccc2cc1O	149808314	BSGPFGOYNUTVHL-UHFFFAOYSA-N	195.168	2.527	0	50	AFAA	
CSc1cc(C)c(O)c(C)c1	1596884	MGOOYXDTXUPBTC-UHFFFAOYSA-N	168.261	2.731	0	50	AFAA	
CC/C=C/[C@H](C)CC	2564171	YMNTZRCUPAYGLG-HYDMIIDASA-N	112.216	2.999	0	50	AFAA	in-vitro
CCc1ccccc1[C@@H]1CCC[C@H]1O	15440831	HPMFTPFDSMPWNL-QWHCGFSZSA-N	190.286	2.877	0	50	AFAA	
CCOC(=O)CCC1CCCC1	32150439	XBPSVBXDXASTJT-UHFFFAOYSA-N	170.252	2.520	0	50	AFAA	
c1ccc2c(c1)[C@H]1[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]14)[C@@H]2[C@@H]35	253588712	PJIJKJXUQDQYDW-RYXDYGOJSA-N	180.250	2.619	0	50	AFAA	
CCC[C@H]1CC[C@H](CN)CC1	306752452	LHHXEJXQRYEVNP-MGCOHNPYSA-N	155.285	2.552	0	50	AFAA	
CC(C)(C)[C@@H]1CCC[C@H](F)C1=O	536955305	OQEGARGUPCTSRF-SFYZADRCSA-N	172.243	2.740	0	50	AFAA	
Nc1ccc(-c2ccc(O)cc2)cc1	892937	LQZZZAFQKXTFKH-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	biogenic,in-vitro
c1ccc(CCc2ccncc2)cc1	967170	UWLBLNRDXXHYGS-UHFFFAOYSA-N	183.254	2.867	0	50	AFAA	
C[C@H](N)c1ccc(C(F)(F)F)cc1	3705308	GUMZDWPMXGQNBG-LURJTMIESA-N	189.180	2.725	0	50	AFAA	in-vitro
Oc1ccc(Cl)c2ncccc12	34616867	LGZBUFQPQHITMV-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
O=C1c2ccccc2[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	216439999	YNXVRVCNNLPORR-WTTBSCSTSA-N	196.249	2.789	0	50	AFAA	
Fc1cc(Cl)nc(C(F)(F)F)c1	238597319	DGYAIVJCVHSWAB-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
CCc1cc2cnsc2s1	501118	ONTIRPZEYCXCFH-UHFFFAOYSA-N	169.274	2.920	0	50	AFAA	
CCOc1ccc2[nH]ccc2c1	8325056	IEKPDICCMASELW-UHFFFAOYSA-N	161.204	2.567	0	50	AFAA	in-vitro
Cc1ccc2c(c1)OC(C)(C)C[C@@H]2N	11848948	BKAPEEZAPOLFQE-JTQLQIEISA-N	191.274	2.556	0	50	AFAA	in-vitro
CC(C)(CC(=O)O)c1ccccc1F	41207261	RFTOTYXHNWYYOZ-UHFFFAOYSA-N	196.221	2.578	0	50	AFAA	in-vitro
OC1(C2=CCCO2)CCCCCCC1	43198848	IHXQHMIOXMMMSO-UHFFFAOYSA-N	196.290	2.766	0	50	AFAA	
Oc1nc2c(Cl)cccc2s1	408034	MBFOZAKOORJAMK-UHFFFAOYSA-N	185.635	2.655	0	50	AFAA	in-vitro
Cc1cc2cc[nH]c2cc1F	2243349	RCLYGQSMHKSQCL-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
CC(C)(C)OC(F)(F)C(F)F	2525763	MXQPKYCQVNRWJV-UHFFFAOYSA-N	174.137	2.659	0	50	AFAA	in-vitro
CC[C@@H](c1ccccc1)[C@H]1CCCN1	3732316	LISOICDQKSFEOD-QWHCGFSZSA-N	189.302	2.932	0	50	AFAA	in-vitro
CC1(C)CCc2ccccc2C1=O	34540582	XNTNPKXCRBTDTR-UHFFFAOYSA-N	174.243	2.842	0	50	AFAA	in-vitro
CC1(C)CCC(=O)[C@]2(C)C[C@@H]2C1	71785887	QVXCDKQRNWXYNN-GZMMTYOYSA-N	166.264	2.792	0	50	AFAA	
CCCCC[C@H](O)C(C)C	2164171	DIVBBSLQUDHECU-VIFPVBQESA-N	144.258	2.584	0	50	AFAA	in-vitro
Cc1ccc(C=O)c2ccccc12	2528208	LANRGTXVAPBSIA-UHFFFAOYSA-N	170.211	2.961	0	50	AFAA	
C/C(=C\c1ccc(Cl)cc1)C(=O)O	4798054	NOJHKAVGUZWMPV-VOTSOKGWSA-N	196.633	2.828	0	50	AFAA	
CC(C)c1cccc(C=O)c1	8700948	FFQXEFNKZVGJDI-UHFFFAOYSA-N	148.205	2.623	0	50	AFAA	
C[C@@H]1NC(C)(C)Cc2ccccc21	21952889	JPJDSRANHWZZEB-VIFPVBQESA-N	175.275	2.672	0	50	AFAA	in-vitro
CC(=O)[C@H]1CC=C2CCC[C@H]2C1	71786115	ZWZRDTKZZVFIBH-QWRGUYRKSA-N	164.248	2.712	0	50	AFAA	
CC1(Br)CCCC1	115832973	JMIFEDFUMOQLGZ-UHFFFAOYSA-N	163.058	2.714	0	50	AFAA	
CC1(C)CC2C[C@H]3C[C@@H](C2)CC1(O)C3	1505840569	VOFNWYVYCMLHNP-VOZVASTJSA-N	194.318	2.974	0	50	AFAA	
C[C@H](O)CCSc1ccccc1	38761021	MUTZHABONRINHZ-VIFPVBQESA-N	182.288	2.550	0	50	AFAA	
Nc1ncc(Oc2ccccc2)s1	72188053	LBLQZXVZGDUZIN-UHFFFAOYSA-N	192.243	2.518	0	50	AFAA	
CCCc1noc(-c2ccccc2)n1	165551110	VKFSHYCRZKBKBT-UHFFFAOYSA-N	188.230	2.689	0	50	AFAA	
CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230116058	NCKSEMZAJDGZDW-VPOLOUISSA-N	144.217	2.551	0	50	AFAA	
Sc1cccc(Cl)c1	152948	CQJDYPZUDYXHLM-UHFFFAOYSA-N	144.626	2.629	0	50	AFAA	
CC(C)[C@@H]1OC[C@@H](c2ccccc2)O1	402183	LYTZYXJGLNHQAS-NWDGAFQWSA-N	192.258	2.757	0	50	AFAA	in-vitro
c1csc(CNC2CCCC2)c1	570993	CRLHPNUFQXBBAO-UHFFFAOYSA-N	181.304	2.780	0	50	AFAA	in-vitro
CC(C)(C)C1CCC(O)CC1	1597124	CCOQPGVQAWPUPE-UHFFFAOYSA-N	156.269	2.584	0	50	AFAA	in-vitro
C[C@@H]1C[C@H](N)C[C@@H](c2ccccc2)C1	169617359	BPGLCNOUOZBXFX-DRZSPHRISA-N	189.302	2.918	0	50	AFAA	in-vitro
O=C1OCc2cccc3cccc1c23	247810	UKOVZLWSUZKTRL-UHFFFAOYSA-N	184.194	2.510	0	50	AFAA	
CC[C@H](C)NC(=O)c1ccccc1C	395813	JWFUNROPKOHIKJ-JTQLQIEISA-N	191.274	2.523	0	50	AFAA	
Oc1ccc(F)c2ccccc12	25336320	QOJVIUUAFONRTL-UHFFFAOYSA-N	162.163	2.685	0	50	AFAA	in-vitro
C[C@@H]1CCC[C@@]2(C)C[C@@H]12	216366636	QOWCBKMQPRAPGD-VGMNWLOBSA-N	124.227	2.833	0	50	AFAA	
C1C[C@@H]2C[C@@H]2CC[C@@H]2C[C@H]12	253588738	QFNRBEUEKKYIGV-FIRGSJFUSA-N	136.238	2.833	0	50	AFAA	
Fc1cccc(CNC2CCCC2)c1	6251181	HOPMLUBUCOBORB-UHFFFAOYSA-N	193.265	2.858	0	50	AFAA	in-vitro
Clc1cc(Cl)c2c(n1)CCC2	44136817	JGQRPOZAIBSOHE-UHFFFAOYSA-N	188.057	2.877	0	50	AFAA	
c1ccc([C@H]2CCCNCC2)cc1	1593276	AHKQOPMYYACTFC-LBPRGKRZSA-N	175.275	2.544	0	50	AFAA	in-vitro
CC[C@@H](c1ccccc1)[C@H](O)CC	1670070	ULPQLWRDYRDMRS-NWDGAFQWSA-N	178.275	2.951	0	50	AFAA	
OCCc1ccc(Cl)c(Cl)c1	1685926	GITOMJDYNUMCOV-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
CCc1cc(C=N)c(S)s1	4947715	DOTOOLOVJDDGRL-UHFFFAOYSA-N	171.290	2.597	0	50	AFAA	
NC(c1ccccc1)c1ccccc1	1561887	MGHPNCMVUAKAIE-UHFFFAOYSA-N	183.254	2.735	0	50	AFAA	in-vitro
CC[C@@H](C)COC(=O)c1ccccc1	5922170	PYZHESNNAPENLQ-SNVBAGLBSA-N	192.258	2.890	0	50	AFAA	
CC(=O)OC1=CCCCCCC1	25624328	GCKRQQJBNDAYRT-UHFFFAOYSA-N	168.236	2.788	0	50	AFAA	
c1ccc2nc3c(nc2c1)CCCCC3	44123225	DRGGRKCCQQDHNB-UHFFFAOYSA-N	198.269	2.899	0	50	AFAA	
CC(=N)SCc1ccccc1	100015540	UUHJZMMXPPGITC-UHFFFAOYSA-N	165.261	2.917	0	50	AFAA	in-vitro
Cc1cc(F)c(C=O)cc1Cl	212529338	VEJWUQDEWJIGMD-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	
CC(C)(C)C(=O)c1cccs1	159451	PMUOKYKJIKZPIR-UHFFFAOYSA-N	168.261	2.977	0	50	AFAA	
Cc1csc(C)[n+]1-c1ccccc1	289577	NNNBCVXVFGRAKD-UHFFFAOYSA-N	190.291	2.642	0	50	AFAA	
Fc1cc(F)cc(Cl)c1	403988	RFKBODCWHNDUTJ-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
COc1ccc(C(C)C)c(F)c1	2528614	NMJIACNUHDGPOP-UHFFFAOYSA-N	168.211	2.958	0	50	AFAA	
CC(C)Oc1ccc(Cl)cc1C=O	2558311	VILJSXLMSJSWNL-UHFFFAOYSA-N	198.649	2.940	0	50	AFAA	in-vitro
O=C1/C=C\CCCCCCC1	45072124	ZJVWSGLEWZZJFQ-VURMDHGXSA-N	152.237	2.856	0	50	AFAA	
COc1ccc(F)c2[nH]c(C)cc12	238349686	IFEFOSKSUIPVLH-UHFFFAOYSA-N	179.194	2.624	0	50	AFAA	
Cc1c(CN)ccc(Cl)c1Cl	307452902	YGSANGNHUKFZRC-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
Cc1cc(C)cc(S)c1	2168422	CESBAYSBPMVAEI-UHFFFAOYSA-N	138.235	2.592	0	50	AFAA	in-vitro
c1ccc([C@@H]2CCCCCN2)cc1	2582649	QFRVVKIFIHGQCH-LBPRGKRZSA-N	175.275	2.891	0	50	AFAA	in-vitro
O=C1CC=C(c2ccccc2)CC1	34122829	VPDOJRAQWOKHHU-UHFFFAOYSA-N	172.227	2.823	0	50	AFAA	in-vitro
c1ccc(-c2ccc3cn[nH]c3c2)nc1	64033490	JIHRBWWNIBSKEM-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
Cc1cc(N)cc(-c2ccncc2)c1	232054787	QLOXDLSINWSONF-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	
C[C@@H]1CC[C@@H](c2cccs2)NC1	757217559	SEJUNPUQJPZFEN-BDAKNGLRSA-N	181.304	2.809	0	50	AFAA	
Oc1ccc(O)c(-c2ccccc2)c1	391871	XCZKKZXWDBOGPA-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	
c1ccc(C2CC2)cc1	1666538	VFSFCYAQBIPUSL-UHFFFAOYSA-N	118.179	2.564	0	50	AFAA	in-vitro
C[C@H]1CCc2sc(C(=O)O)cc2C1	4204924	AKQCTDMGIZKFRX-LURJTMIESA-N	196.271	2.571	0	50	AFAA	in-vitro
CSC(SC)[Si](C)(C)C	195885961	QEPMPXAUMUWNNO-UHFFFAOYSA-N	180.414	2.916	0	50	AFAA	in-vitro
Cc1cc(O)ccc1C(F)F	225165694	LFOHMOWMYQXWHR-UHFFFAOYSA-N	158.147	2.638	0	50	AFAA	
Nc1c(Cl)cc(Cl)c(F)c1F	263625072	WMIPWDHITTVBFN-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
c1ccc(Nc2ccccn2)cc1	343387	HUDSSSKDWYXKGP-UHFFFAOYSA-N	170.215	2.825	0	50	AFAA	in-vitro
CC(C)c1ccc(F)cc1	1724282	XZISOEPNTDOUEA-UHFFFAOYSA-N	138.185	2.949	0	50	AFAA	in-vitro
CCC(=O)c1cc(F)cc(F)c1	2600071	FVDQWXARVQADKN-UHFFFAOYSA-N	170.158	2.558	0	50	AFAA	
CC/C=C\CC[C@@]1(C)CCC(=O)O1	34484540	NIKDJTTZUYNCMM-WYGGZMRJSA-N	182.263	2.829	0	50	AFAA	
FC(F)(F)c1cc2[nH]ccc2cn1	44700060	RQRNGNXMVKBYGT-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
Cc1ccc2c(Cl)ncnc2c1	66351920	OCHWJELTXIZAIN-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
O=S=Nc1ccc(F)c(Cl)c1	96032129	MJLZAWSFJRLVPT-UHFFFAOYSA-N	191.614	2.507	0	50	AFAA	
c1ccc(Cn2cccc2)cc1	1672955	FNEQHKCQXDKYEO-UHFFFAOYSA-N	157.216	2.536	0	50	AFAA	
CCC[C@@H](C)NC(=O)c1ccccc1	4666154	GQISYERWBJFNPY-SNVBAGLBSA-N	191.274	2.605	0	50	AFAA	
Cc1ccc(-n2cc[nH]c2=S)cc1	20581344	NKJDZCPGJDRNIV-UHFFFAOYSA-N	190.271	2.843	0	50	AFAA	
c1ccc2c(c1)[C@@H]1[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5[C@H]24	253588713	PJIJKJXUQDQYDW-SLSSAEIFSA-N	180.250	2.619	0	50	AFAA	
C[C@@H]1[C@H]2C=C[C@H]([C@@H]1C)[C@H]1C=C[C@H]21	253591172	OVAPAGAIKISKIM-RRZJSNMYSA-N	160.260	2.877	0	50	AFAA	
CCCCCCN1C=CN(C)[C@H]1C	575625306	QDIVXRBKUJDKOS-LLVKDONJSA-N	182.311	2.631	0	50	AFAA	
CC[n+]1c(C)ccc2cc(C)ccc21	1555588	UYUXPPWWYBYWQE-UHFFFAOYSA-N	186.278	2.764	0	50	AFAA	
c1cc2c3c(c1)ccn3CCC2	14989402	QCCKSFHMARIKSK-UHFFFAOYSA-N	157.216	2.588	0	50	AFAA	in-vitro
O=C1CCc2cc(Cl)c(F)cc21	95761759	JCNGXSRBMDBMDW-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
O=Cc1cccc2ccsc12	12370196	WSSVAOKEXMFMIO-UHFFFAOYSA-N	162.213	2.714	0	50	AFAA	in-vitro
CCOc1ccc2ccc(O)cc2c1	30678590	JUCJMPYFZSOWCE-UHFFFAOYSA-N	188.226	2.944	0	50	AFAA	in-vitro
CC(=O)C1(C)CCCCC1	140047267	UBMBCDFRVPGSSQ-UHFFFAOYSA-N	140.226	2.546	0	50	AFAA	in-vitro
CC(C)(C)[C@H]1CCC[C@@H](F)C1=O	536955304	OQEGARGUPCTSRF-JGVFFNPUSA-N	172.243	2.740	0	50	AFAA	
O=Cc1nc(-c2ccccc2)cs1	2582742	DJWIXPPOXVIXSZ-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
O=Cc1ccc(F)cc1C(F)(F)F	4262424	NONOHEMDNFTKCZ-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
c1ccc2c(c1)[nH]c1ncccc12	11535889	BPMFPOGUJAAYHL-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	in-vitro
FC(F)(F)C1(c2ccccc2)N=N1	38266279	IXEVBKYJNFWMPR-UHFFFAOYSA-N	186.136	2.868	0	50	AFAA	in-vitro
Cc1oc(-c2ccccc2)cc1CO	158813	YDHRCRWVQWYBKB-UHFFFAOYSA-N	188.226	2.747	0	50	AFAA	
CC(C)(C)c1ccc(C=O)cc1	1845477	OTXINXDGSUFPNU-UHFFFAOYSA-N	162.232	2.797	0	50	AFAA	in-vitro
N=C(N)CCCc1ccccc1Cl	14808270	CVXIRBGXSLLZJZ-UHFFFAOYSA-N	196.681	2.599	0	50	AFAA	
ClC1(Cl)CCC[C@@H]2C[C@@H]21	71782797	MDFVNTKXKMMRJJ-RITPCOANSA-N	165.063	2.980	0	50	AFAA	in-vitro
CC(C)[C@H](C)[C@@](C)(O)C(C)C	2170882	LTDLYPRKTPWSIT-UWVGGRQHSA-N	158.285	2.686	0	50	AFAA	
Clc1ccc([C@H]2NCCS2)cc1	56894658	CRGIYWDTHYLXNH-VIFPVBQESA-N	199.706	2.675	0	50	AFAA	in-vitro
C=CC(=O)N(C)CCC1CCCCC1	166520016	PVSCDZQTYSPNJL-UHFFFAOYSA-N	195.306	2.601	0	50	AFAA	
Nc1ccc(Cl)c(F)c1Cl	16158464	VEBWZLHNQCQDSY-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
Cc1n[nH]c(-c2cc3ccccc3o2)n1	36960777	XSNOXKJBTCOEGP-UHFFFAOYSA-N	199.213	2.526	0	50	AFAA	
CC1(C)CNC[C@@H]1c1ccc(F)cc1	219381741	NDLNFNAWWBVGLX-LLVKDONJSA-N	193.265	2.539	0	50	AFAA	
CCc1cccc(CC)c1	1691006	AFZZYIJIWUTJFO-UHFFFAOYSA-N	134.222	2.811	0	50	AFAA	
CCCC[C@@H](O)c1ccccc1	2034671	OVGORFFCBUIFIA-LLVKDONJSA-N	164.248	2.910	0	50	AFAA	biogenic,in-man
CCCCCC(=O)OCC(C)C	2041122	UXUPPWPIGVTVQI-UHFFFAOYSA-N	172.268	2.766	0	50	AFAA	endogenous,in-man
FC(F)(F)c1cccnc1Cl	2584285	RXATZPCCMYMPME-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	
CC1=Nc2ccc(N)cc2C1(C)C	5977572	CPPYFOCHFCYAQQ-UHFFFAOYSA-N	174.247	2.652	0	50	AFAA	
Clc1ccccc1[C@@H]1NCCS1	19735263	KRHLVQZFBQEBFU-SECBINFHSA-N	199.706	2.675	0	50	AFAA	
O=C(O)[C@H]1C[C@@H]1c1ccccc1Cl	20391877	FXRZNBPQNVOJTP-SFYZADRCSA-N	196.633	2.528	0	50	AFAA	
CCc1cc(CC)cc(C(=O)OC)c1	67802578	NWLUWVLMWWQYSR-UHFFFAOYSA-N	192.258	2.598	0	50	AFAA	
C1=CC[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1	71791755	YPOHZFOZYNRWKX-LMLFDSFASA-N	148.249	2.999	0	50	AFAA	
CCN(CC)Cc1cccs1	73739839	ZYVYZCLEVCIHAE-UHFFFAOYSA-N	169.293	2.590	0	50	AFAA	
CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	100005025	BZBMBZJUNPMEBD-LPEHRKFASA-N	194.274	2.540	0	50	AFAA	in-vitro
ClC1=C[C@H]2CC[C@@H](C1)C2	2545301	XLVAWKKCOIWHBT-NKWVEPMBSA-N	142.629	2.929	0	50	AFAA	
Cc1oc2ccccc2c1C=O	2566815	MSCYILGZMAMAQX-UHFFFAOYSA-N	160.172	2.554	0	50	AFAA	in-vitro
CCc1ccc2c(C=O)c[nH]c2c1	35635695	GXBTVKIZVNYDEH-UHFFFAOYSA-N	173.215	2.543	0	50	AFAA	
O=C(O)c1cc(Cl)cc2cc[nH]c12	96321331	NQDMTJYCOYPTOZ-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC1(C)CCc2ccc(C=O)cc2O1	142417549	YBOYSAPIYLFSMD-UHFFFAOYSA-N	190.242	2.603	0	50	AFAA	
CCSc1ccc(C)cn1	144542448	NRFPJWYVEQKRLF-UHFFFAOYSA-N	153.250	2.502	0	50	AFAA	
O=C1CCCCc2ccc(F)cc21	154910	INDIENDTRXERIX-UHFFFAOYSA-N	178.206	2.735	0	50	AFAA	
CCN(CC)c1ccc(N=O)cc1	3861050	OLNMJIHADFYHAK-UHFFFAOYSA-N	178.235	2.931	0	50	AFAA	
CCc1nc(-c2ccc(C)cc2)no1	38536955	UAOUFKKDOFRILC-UHFFFAOYSA-N	188.230	2.607	0	50	AFAA	in-vitro
Cc1cccc(NC(C)(C)CCO)c1	257373272	UBXIRLQZHYSEOV-UHFFFAOYSA-N	193.290	2.568	0	50	AFAA	
CNC(=O)Oc1ccccc1C(C)C	400176	QBSJMKIUCUGGNG-UHFFFAOYSA-N	193.246	2.528	0	50	AFAA	endogenous,in-man
Cc1[nH]c2ccccc2c1C	1081072	PYFVEIDRTLBMHG-UHFFFAOYSA-N	145.205	2.785	0	50	AFAA	
CC(C)[C@H](C(=O)O)c1ccccc1	4429673	HDLQGISFYDYWFJ-JTQLQIEISA-N	178.231	2.511	0	50	AFAA	in-vitro
CC1=N[C@H](CC(C)C)S[C@@H]1C	21999682	FDOISHJOXPONIV-BDAKNGLRSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
FC(F)(F)c1nccc2[nH]ccc12	44700155	DRULXHMYLHRVMO-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
Fc1ccc(C(F)(F)F)nc1Cl	36533691	KZFWBNYCNMYRIS-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
FC(F)(F)Oc1cccc(Cl)n1	82162591	GZFNUCAMADABAO-UHFFFAOYSA-N	197.543	2.634	0	50	AFAA	in-vitro
Cc1nccc(N)c1Cc1ccccc1	95831056	YWQXDJMTVBEQGO-UHFFFAOYSA-N	198.269	2.563	0	50	AFAA	
CCC(C)(C)C1CCC(O)CC1	1591807	VDQZABQVXYELSI-UHFFFAOYSA-N	170.296	2.974	0	50	AFAA	
CC1([C@@](C)(O)c2ccccc2)CC1	2160096	JKVXNQHAQDPGRQ-LBPRGKRZSA-N	176.259	2.694	0	50	AFAA	
CC1(C)C2C[C@H]3[C@@H](C2)C31C	59778294	RRBYUSWBLVXTQN-VZCHMASFSA-N	136.238	2.689	0	50	AFAA	endogenous,in-man
Cc1nc(-c2cccnc2)cs1	74822	PVUGYBMZXNBOPD-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	
c1cc(CNC2CCCCC2)co1	350644	WOKDOHAOOOCYGS-UHFFFAOYSA-N	179.263	2.702	0	50	AFAA	in-vitro
Nc1cc(-c2ccc(Cl)cc2)no1	2641165	KRQFEURBUJROHA-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	in-vitro
Oc1ccc(SC2CCCC2)nc1	114707005	ZYSVEWYRBBEKTK-UHFFFAOYSA-N	195.287	2.822	0	50	AFAA	
Cc1ccc(NC2CCOCC2)cc1	20367875	JXFHFTHMAOWWGR-UHFFFAOYSA-N	191.274	2.586	0	50	AFAA	
C[Si](C)(C)[C@]12CCCC[C@@H]1O2	169828415	ZZMCMSCUGYSBFL-DTWKUNHWSA-N	170.328	2.575	0	50	AFAA	
CCc1nc2ccccc2cc1O	307682482	FFYPMQJLUBZFIC-UHFFFAOYSA-N	173.215	2.503	0	50	AFAA	
Clc1ccc2[nH]ccc2c1	157082	MYTGFBZJLDLWQG-UHFFFAOYSA-N	151.596	2.821	0	50	AFAA	in-vitro
OCCCC12CC3CC(CC(C3)C1)C2	1783051	ASRLPYUFROGXNU-UHFFFAOYSA-N	194.318	2.975	0	50	AFAA	
CCCCc1ccco1	2037803	NWZIYQNUCXUJJJ-UHFFFAOYSA-N	124.183	2.622	0	50	AFAA	endogenous,in-man
CCc1cc2ccccc2o1	2558598	KJHYAEZMOHLVCH-UHFFFAOYSA-N	146.189	2.995	0	50	AFAA	in-vitro
CCCNc1cc(C)nc(CCC)n1	6703828	TUZPYXIFRBSVNB-UHFFFAOYSA-N	193.294	2.559	0	50	AFAA	
Fc1cc(Cl)c2cc[nH]c2c1	14983317	ZIXPMUOPYURNOC-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	in-vitro
Cc1ccc(-c2ccc(N)cc2)o1	295247	BBIJFGCYKOQACJ-UHFFFAOYSA-N	173.215	2.837	0	50	AFAA	in-vitro
COc1c(Cl)ccc(C)c1F	2574988	SVMWIPGMWUYBGU-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	
CCN[C@H](CC)Cc1ccccc1	37467379	KHWYSUBVXWWBRB-GFCCVEGCSA-N	177.291	2.617	0	50	AFAA	in-vitro
Clc1cnn(C2CCCC2)c1	41367878	QVGKKVONUGQPTL-UHFFFAOYSA-N	170.643	2.652	0	50	AFAA	
Cc1cc(O)cc(OCC(C)C)c1	232396894	PMMVAMMBHURZIP-UHFFFAOYSA-N	180.247	2.735	0	50	AFAA	
O=C1CC[C@H](c2ccccc2)C[C@@H]1F	536953373	HPOVRZUAAURWKO-QWRGUYRKSA-N	192.233	2.861	0	50	AFAA	
O=Cc1ccnc2ccc(Cl)cc12	1526859	CBKMCVSSHQYURY-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
CC(C)(C)[C@H](O)C1CCCCC1	2169739	SHNBWIOMPFKTMH-SNVBAGLBSA-N	170.296	2.974	0	50	AFAA	in-vitro
CC(=O)c1cc(F)c(F)cc1Cl	2567359	BNODNMUCMFITCS-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	in-vitro
C[C@H](N)c1cccc(C(F)(F)F)c1	2598072	ODZXRBRYQGYVJY-LURJTMIESA-N	189.180	2.725	0	50	AFAA	in-vitro
Cc1nc(Br)c(C)s1	74937765	QVOKCMXADQNRPT-UHFFFAOYSA-N	192.081	2.522	0	50	AFAA	in-vitro
c1ccc2c(c1)CCN2c1ccncc1	186923	MDTNISUGFOXDPD-UHFFFAOYSA-N	196.253	2.776	0	50	AFAA	
Fc1ccccc1C(F)(F)F	1706167	BGVGHYOIWIALFF-UHFFFAOYSA-N	164.101	2.845	0	50	AFAA	in-vitro
CC/C(=C\c1ccccc1)C(=O)O	4797971	RUETZBUVTWCCIZ-CSKARUKUSA-N	176.215	2.565	0	50	AFAA	in-vitro
FC[C@](F)(Cl)C(F)(F)Cl	117729881	NIRKFCNUZOCQAO-UWTATZPHSA-N	184.947	2.692	0	50	AFAA	
CC[C@H](C)N[C@@H]1CCCC[C@H]1C	238854555	OIZHKVFLWCNMPM-OUAUKWLOSA-N	169.312	2.953	0	50	AFAA	
CCCCN[C@H]1CCCc2[nH]ccc21	725273186	ZSNYXKWSAJOWIG-NSHDSACASA-N	192.306	2.782	0	50	AFAA	
CCOC(=O)Nc1ccccc1Cl	395124	SUMRDHQNSILLDV-UHFFFAOYSA-N	199.637	2.908	0	50	AFAA	
CCC[C@H]1OC[C@H](c2ccccc2)O1	402194	GJBBUZWNMDTQNB-NEPJUHHUSA-N	192.258	2.901	0	50	AFAA	
O=C(c1ccc(F)cc1)c1ccco1	4783448	QUGYNSZHLOWNLK-UHFFFAOYSA-N	190.173	2.650	0	50	AFAA	in-vitro
CC(C)=C1CC(C)(C)C[C@H]1O	43199270	ROHKEOSQTCKHNW-SECBINFHSA-N	154.253	2.504	0	50	AFAA	
O=Cc1ccc2cc(F)ccc2c1	71256899	IAZWESCHJCWOSL-UHFFFAOYSA-N	174.174	2.791	0	50	AFAA	
O=C1CCC=C2CCC[C@H]2CC1	71786118	ZVMAXSIPRMCRMO-JTQLQIEISA-N	164.248	2.856	0	50	AFAA	
O=c1sc2ccccc2cc1Cl	400316	VRIRWSHTISSKKR-UHFFFAOYSA-N	196.658	2.915	0	50	AFAA	
O=C(O)c1cc2c(Cl)cccc2[nH]1	1683100	VXZHQADIRFFCMJ-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CCOC(=O)c1csc(C)c1C	2769579	WZFOUUFLVOFLGH-UHFFFAOYSA-N	184.260	2.542	0	50	AFAA	
C[C@H]1C[C@H](C)N(C)C(C)(C)C1	59950417	YKINCRKHRQMSIT-IUCAKERBSA-N	155.285	2.515	0	50	AFAA	
c1ccc2c(c1)Oc1ccncc1O2	60275842	NIYICUATNXPHIQ-UHFFFAOYSA-N	185.182	2.980	0	50	AFAA	
CCn1nc(Cl)c2ccccc21	257878775	LPJWDMYHMVBXJX-UHFFFAOYSA-N	180.638	2.710	0	50	AFAA	
Cc1ccc(C)n1Cc1ccncc1	493937	MHFRUOPVRWSGSA-UHFFFAOYSA-N	186.258	2.548	0	50	AFAA	
CC(C)c1ccc(C=O)cc1	968248	WTWBUQJHJGUZCY-UHFFFAOYSA-N	148.205	2.623	0	50	AFAA	in-man,metabolite
O=C(O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	1672312	JZYXJKBNUJJIKU-RKDXNWHRSA-N	196.633	2.528	0	50	AFAA	in-vitro
CCN(CC)Cc1ccccc1	1716726	ZWRDBWDXRLPESY-UHFFFAOYSA-N	163.264	2.528	0	50	AFAA	
Clc1cnc2[nH]ccc2c1Cl	35270587	JCLZDOZRYOFSNV-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
C#Cc1cc(C)c(Cl)cc1F	136450425	YKULMIIOKAFSIX-UHFFFAOYSA-N	168.598	2.769	0	50	AFAA	
Cc1cccc(C)c1NC(=O)C1CC1	400179	OAUVRSPOROSVPP-UHFFFAOYSA-N	189.258	2.652	0	50	AFAA	
Cn1c2c(c3ccccc31)CCCC2=O	1508908	IGFSAVURETUQDW-UHFFFAOYSA-N	199.253	2.697	0	50	AFAA	in-vitro
C[C@H]1CCCCCCC1=O	4530434	MJFJFHJQZCMMKL-QMMMGPOBSA-N	140.226	2.546	0	50	AFAA	
CC[C@H](N)c1ccc(Cl)cc1	9245963	JAVXFKQNRRUYMG-VIFPVBQESA-N	169.655	2.750	0	50	AFAA	in-vitro
Cc1cc(Cl)cc(Cl)n1	16697709	WUGTXQVNSRFDNV-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vivo
FC(F)(F)c1ccc2ocnc2c1	62520462	IYKOEMQMBVZOSI-UHFFFAOYSA-N	187.120	2.847	0	50	AFAA	in-vitro
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](N)(C3)C2	100210150	BUGYDGFZZOZRHP-CDECOKDKSA-N	179.307	2.694	0	50	AFAA	world
OC1c2ccccc2-c2ccccc21	968252	AFMVESZOYKHDBJ-UHFFFAOYSA-N	182.222	2.749	0	50	AFAA	in-man
O=CNc1cc(Cl)ccc1Cl	1681282	JTBVPDCDRKNIFU-UHFFFAOYSA-N	190.029	2.562	0	50	AFAA	
Nc1cc(F)cc(F)c1C(F)(F)F	2540280	IISXXYSSIKCYFQ-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	in-vitro
Cc1ccc(NC(=O)C2CC2)c(C)c1	3108050	XYHRCYGMNNAJTQ-UHFFFAOYSA-N	189.258	2.652	0	50	AFAA	
c1ccc([C@H]2CCCO2)cc1	49804533	TZYYJCQVZHDEMI-SNVBAGLBSA-N	148.205	2.538	0	50	AFAA	in-vitro
Oc1ccc2ncccc2c1Cl	57348160	UEKMSHRIEDVXED-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
COc1ccc2cc(C=O)ccc2c1	157225	VZBLASFLFFMMCM-UHFFFAOYSA-N	186.210	2.661	0	50	AFAA	biogenic,in-vitro
C1=C[C@H]2C[C@H]1c1ccccc12	100037024	IEGYXSAHRKJELM-IUCAKERBSA-N	142.201	2.827	0	50	AFAA	
Cc1cc(C)c(F)c(C)c1	1706187	ZLGPNBBJPOBSLY-UHFFFAOYSA-N	138.185	2.751	0	50	AFAA	in-vitro
CCc1ccc(SC)cc1	2511089	HETCYASWPLGPGT-UHFFFAOYSA-N	152.262	2.971	0	50	AFAA	
CCC[C@@H](C)NCc1ccccc1	19091316	KXYCDEJYLLBNMM-LLVKDONJSA-N	177.291	2.965	0	50	AFAA	in-vitro
O=C(O)[C@H]1C[C@H]1c1ccccc1Cl	20391878	FXRZNBPQNVOJTP-YUMQZZPRSA-N	196.633	2.528	0	50	AFAA	
COc1c(F)c(C)cc(Cl)c1F	261493402	AJGDVHFSDFTLPV-UHFFFAOYSA-N	192.592	2.935	0	50	AFAA	
Cc1cc(C)c(S)c(C)c1	19851577	PKANQZUPJCMBAK-UHFFFAOYSA-N	152.262	2.901	0	50	AFAA	in-vitro
Nc1nc2c(ccc3ccccc32)o1	73638089	ZDBVIZIGAZQMAI-UHFFFAOYSA-N	184.198	2.563	0	50	AFAA	
C=CC(=O)N[C@H](C)[C@H]1CCCC[C@H]1C	952884612	IIHOFNGSUOIWPA-MXWKQRLJSA-N	195.306	2.503	0	50	AFAA	
C=CC(=O)N[C@@H](C)[C@@H]1CCC[C@H](C)C1	952884777	OHMDOFFNPXUCHX-GARJFASQSA-N	195.306	2.503	0	50	AFAA	
CCCC(=O)c1ccc(F)cc1	394381	QHDXPJMOWRLLRV-UHFFFAOYSA-N	166.195	2.809	0	50	AFAA	in-vitro
O=C1CCc2ccc3ccccc3c21	1678799	KQBXYYMELBQTFL-UHFFFAOYSA-N	182.222	2.969	0	50	AFAA	in-vitro
CCCNc1cccc(F)c1	19920945	DVZIKJQYSRSDKI-UHFFFAOYSA-N	153.200	2.648	0	50	AFAA	
Cc1cccc2c1NC(=O)CC2(C)C	95496144	LLIIGIZPLMNHEA-UHFFFAOYSA-N	189.258	2.615	0	50	AFAA	
C1=C[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1	113310709	HANKSFAYJLDDKP-JXUBOQSCSA-N	134.222	2.609	0	50	AFAA	
CNc1cccc(C(F)(F)F)c1F	145554254	ZUTNSJALZRKWJC-UHFFFAOYSA-N	193.143	2.886	0	50	AFAA	
COc1nc(F)c(Cl)cc1Cl	1772572680	YJHRVYGURACNHR-UHFFFAOYSA-N	196.008	2.536	0	50	AFAA	
C[C@@H]1CCc2cc(F)ccc2N1	389572	BDCCXYVTXRUGAN-SSDOTTSWSA-N	165.211	2.572	0	50	AFAA	in-vitro
CCC(=O)c1ccc(F)c(F)c1	2146784	FSZOBSMJJFHVCQ-UHFFFAOYSA-N	170.158	2.558	0	50	AFAA	in-vitro
Cc1cccc(N)c1C(F)(F)F	59194949	MBTVXHHLADNUCN-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	
CC[C@@]1(Cc2ccccc2)CCNC1	116394234	PZMGZOYZNYSDJE-ZDUSSCGKSA-N	189.302	2.619	0	50	AFAA	
Cc1cnc(OC(C)C)c(Cl)c1	220570557	VRLMSLQNILZDJQ-UHFFFAOYSA-N	185.654	2.831	0	50	AFAA	
O[C@]12CC[C@@H]3CC[C@H]([C@H]4CC[C@H]1C4)[C@H]32	257357555	OUYUREZUFUPITK-LVTVNPDKSA-N	192.302	2.584	0	50	AFAA	
Nc1ccc2c(c1)C=CC1(CCC1)O2	585139442	VJKLIDMBZYVATG-UHFFFAOYSA-N	187.242	2.597	0	50	AFAA	
C=CC(=O)OC[C@@H](CC)CCCC	1680406	GOXQRTZXKQZDDN-JTQLQIEISA-N	184.279	2.932	0	50	AFAA	in-vitro
C[C@@H](c1ccccc1)[C@@H](C)N(C)C	1720948	YWJQXWWYGFLQNJ-GHMZBOCLSA-N	177.291	2.740	0	50	AFAA	
C[C@@H](O)c1ccccc1C(F)(F)F	2140969	VGHBIJJTMFYTPY-ZCFIWIBFSA-N	190.164	2.759	0	50	AFAA	in-vitro
CCCN[C@H]1CCC[C@@H](C)C1	10473491	XCSDZAOBQAHRBV-ZJUUUORDSA-N	155.285	2.565	0	50	AFAA	in-vitro
Cc1cc(N)cc(Cl)c1Cl	32301933	UUESUHLHUXTGLA-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
c1ccc2c(c1)CCN[C@H]2C1CCC1	35882002	BZKHQILNYWQRIO-ZDUSSCGKSA-N	187.286	2.674	0	50	AFAA	
O[C@@]1(C2CC2)/C=C\C=C/CCCC1	39278031	WNRIFQNRFVZSPN-MNZYYFFRSA-N	178.275	2.814	0	50	AFAA	
Cc1cc(C=O)ccc1C(F)(F)F	59134977	QQRFRROHBKANIX-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	in-vitro
C[Si](C)(C)C1CCC(=O)CC1	169814325	HBLRCPXWWKKKMN-UHFFFAOYSA-N	170.328	2.838	0	50	AFAA	
Oc1cc2ccccc2nc1C1CC1	257197546	CLIXXEDMXVWOIS-UHFFFAOYSA-N	185.226	2.818	0	50	AFAA	
Cc1ccc(Nc2cnns2)cc1	2532484	LVMIOIHLLXHHIR-UHFFFAOYSA-N	191.259	2.590	0	50	AFAA	
c1ccc([C@H]2CCCCCN2)cc1	3734844	QFRVVKIFIHGQCH-GFCCVEGCSA-N	175.275	2.891	0	50	AFAA	in-vitro
Cc1ccc2c(c1)[C@@H](N)CC(C)(C)O2	11848951	DXZVRFYHBJOICQ-JTQLQIEISA-N	191.274	2.556	0	50	AFAA	in-vitro
O=C(O)c1cc(Cl)c2cc[nH]c2c1	14983734	CGMAXGRAWALUNT-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC(C)(C)S[C@@H]1CCC[C@@H](O)C1	1857779323	DYBWEPJTDUSHKG-RKDXNWHRSA-N	188.336	2.822	0	50	AFAA	
C=CC(=O)NC1(CCC)CCCCC1	284508	ZSXBDWNAYAAVBW-UHFFFAOYSA-N	195.306	2.792	0	50	AFAA	
Fc1ccc(C(F)(F)F)cc1F	2555177	MVCGQTYWLZSKSB-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
COc1ccc2ccc(C)nc2c1	32099639	QEVADHKTNBIYSD-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	in-vitro
O[C@H]1C=C[C@]23C=CC=C[C@]12CCCC3	43762211	MBHPMBWAFUVWFM-XQQFMLRXSA-N	188.270	2.590	0	50	AFAA	
CC[P@@H](=O)Oc1ccccc1	85221688	WYSWAQOXJJHWCE-UHFFFAOYSA-N	170.148	2.560	0	50	AFAA	
c1cc(CNC2CCCCC2)ccn1	294234	LSAPGRIUVWGKBN-UHFFFAOYSA-N	190.290	2.504	0	50	AFAA	in-vitro
CCC(=O)Nc1cc(Cl)ccc1C	364512	ZJPDCQLVSPUVAT-UHFFFAOYSA-N	197.665	2.997	0	50	AFAA	
Cc1cc(C)cc([C@@H]2CCCN2)c1	2582594	SHGUHZCFMGGKFO-LBPRGKRZSA-N	175.275	2.728	0	50	AFAA	in-vitro
Oc1ccc(Oc2ccccn2)cc1	12505752	RBICIHOONDLHDZ-UHFFFAOYSA-N	187.198	2.580	0	50	AFAA	in-vitro
Clc1ccc2c(Cl)nncc2c1	34273425	LXAZDQHYBIRAMT-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
CC[C@H](C)O[C@@H]1CC(=O)CC[C@@H]1C	725360312	HIFTYMKYMVALPT-ATZCPNFKSA-N	184.279	2.559	0	50	AFAA	
CC(C)(C)c1ccc(C(=O)O)cc1	388305	KDVYCTOWXSLNNI-UHFFFAOYSA-N	178.231	2.682	0	50	AFAA	in-vitro
CC[C@@H](C)[C@H](CO)c1ccccc1	1648971	BPCBJIKKAINGQY-PWSUYJOCSA-N	178.275	2.809	0	50	AFAA	
O=Cc1cccc2ccccc12	1693280	SQAINHDHICKHLX-UHFFFAOYSA-N	156.184	2.652	0	50	AFAA	metabolite,world
CCC/C=C/C(OCC)OCC	2539248	WMQKYHTZGYIHHD-CMDGGOBGSA-N	172.268	2.742	0	50	AFAA	endogenous,in-man
Cc1ccccc1C1(C(=O)O)CCC1	20429424	OYSYHHVWRKEZFJ-UHFFFAOYSA-N	190.242	2.501	0	50	AFAA	in-vitro
O=Cc1nc2ccccc2cc1Cl	142942850	VCQLLYQRRZEZSL-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
Cc1cc(C)c(C)c(C)c1	1586393	BFIMMTCNYPIMRN-UHFFFAOYSA-N	134.222	2.920	0	50	AFAA	
CCC(=O)CCc1ccccc1	2166503	GLVAUXMKXKUEEA-UHFFFAOYSA-N	162.232	2.598	0	50	AFAA	in-vitro
CN[C@H](c1ccc(OC)cc1)C(C)C	5235727	OIBFSMQALQAMKJ-LBPRGKRZSA-N	193.290	2.612	0	50	AFAA	in-vitro
C[C@H]1NCCC[C@@H]1C1CCCCC1	306609794	KLEUZLBRULFFCD-PWSUYJOCSA-N	181.323	2.955	0	50	AFAA	
CCCCn1cnc2ccccc21	1651863	SHPPDRZENGVOOR-UHFFFAOYSA-N	174.247	2.836	0	50	AFAA	
Cc1c(F)cc(Cl)cc1F	66318959	DJLJDJAOBLOBGV-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
CC(=O)CSc1ccc(F)cc1	157348	MKJQBSVPZYELIJ-UHFFFAOYSA-N	184.235	2.507	0	50	AFAA	
Fc1ccc(Cl)cc1F	164831	OPQMRQYYRSTBME-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
CCCC[C@H]1CCCC[C@H]1O	1701702	LVDALGYBEFALAP-VHSXEESVSA-N	156.269	2.728	0	50	AFAA	in-vitro
CCCCCC[C@H](C)N(C)C	3136408	JXXZVUDFXQNPRZ-JTQLQIEISA-N	157.301	2.907	0	50	AFAA	
CCc1ccc([C@H](C)CC(=O)O)cc1	11628741	FJDYPWACWUQHKF-SECBINFHSA-N	192.258	2.827	0	50	AFAA	in-vitro
CCOc1cccc(Cl)c1F	98214276	OWZWISOHCCCJCH-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
CSc1ccc2c(c1)C(=O)CCC2	140404072	DHCMOYMKKRXKBH-UHFFFAOYSA-N	192.283	2.928	0	50	AFAA	in-vitro
CC(=O)O[C@H](C)[C@@H](C)c1ccccc1	409749	RRPZBUZEYVUSEG-NXEZZACHSA-N	192.258	2.742	0	50	AFAA	
CC(=O)c1cc(C)ccc1C	1693403	AWKBVLVKQQRRFQ-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	in-vitro
O=Cc1c(Cl)ccc(F)c1Cl	32914727	KLSFEXQUIFNMSV-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
CCOC(=O)[C@@H](CC)c1ccccc1	393897	CLLUFLLBRNCOLB-NSHDSACASA-N	192.258	2.743	0	50	AFAA	in-vitro
C[C@H](N)c1ccc2ccccc2c1	967489	KHSYYLCXQKCYQX-VIFPVBQESA-N	171.243	2.860	0	50	AFAA	in-vitro
Cc1cc(Cl)cc2nc[nH]c12	1433102	XKWUSIGMAXJOMF-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
CC[C@@H](C)CC[C@@](C)(O)CC	1687049	NPHCXUPGMINOPP-ZJUUUORDSA-N	158.285	2.974	0	50	AFAA	
CC(C)C1CCCC1	1699410	TVSBRLGQVHJIKT-UHFFFAOYSA-N	112.216	2.833	0	50	AFAA	
CCCCc1cccc(N)c1	5315703	WMIQWIJPGVVMII-UHFFFAOYSA-N	149.237	2.611	0	50	AFAA	
Clc1cc(N2CCCCC2)ccn1	65337522	HWFCCPYJDWCIPA-UHFFFAOYSA-N	196.681	2.725	0	50	AFAA	in-vitro
CCCOc1ccc(C(C)=O)cc1	1586814	RTYYKCQJSTZADZ-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
CCCC[C@@H](O)C(C)(C)C	1632740	QENWAAAGDINHGE-MRVPVSSYSA-N	144.258	2.584	0	50	AFAA	in-vitro
CCCCC/C=C/CCCO	2560636	VUNFOJWKJSYIDH-VOTSOKGWSA-N	156.269	2.895	0	50	AFAA	
CC(=O)C12CC3CC(CC(C3)C1)C2	3861155	DACIGVIOAFXPHW-UHFFFAOYSA-N	178.275	2.792	0	50	AFAA	
CC(C)c1ccccc1C=O	4267232	DTALCVXXATYTQJ-UHFFFAOYSA-N	148.205	2.623	0	50	AFAA	in-vitro
CC[C@]1(C)CC(=O)c2ccccc2O1	12649836	AHDRYPLIXFKNSA-GFCCVEGCSA-N	190.242	2.821	0	50	AFAA	in-vitro
CC(F)(F)c1ccccc1F	66330543	CMYVOOREJIMEGA-UHFFFAOYSA-N	160.138	2.937	0	50	AFAA	
C[C@@H]1C[C@@H](C)c2ccccc2N1	70651398	XBRNQOFIQPGJDQ-RKDXNWHRSA-N	161.248	2.994	0	50	AFAA	
Fc1c(F)c(F)c2[nH]ccc2c1F	153876	DTNBMVQXEVNTLO-UHFFFAOYSA-N	189.111	2.724	0	50	AFAA	in-vitro
COc1ccc(-c2cscn2)cc1	1520046	VOWXAMZJYPLGFZ-UHFFFAOYSA-N	191.255	2.819	0	50	AFAA	in-vitro
C[C@@H](CCC(=O)O)c1ccccc1	4773256	UIIMQLPOAXFKFW-VIFPVBQESA-N	178.231	2.655	0	50	AFAA	in-vitro
Cc1csc2c(CO)cccc12	238554445	UAULWITUJLWDGZ-UHFFFAOYSA-N	178.256	2.702	0	50	AFAA	
c1csc(NC2CCCCC2)n1	372375	XFDXDDHWWVQGRU-UHFFFAOYSA-N	182.292	2.888	0	50	AFAA	
CC1=CC[C@H]2C[C@@H]1C2(C)C	967580	GRWFGVWFFZKLTI-IUCAKERBSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
CC(C)C[C@H](N)c1ccccc1	3378505	ZTLDKBMTEANJRD-NSHDSACASA-N	163.264	2.733	0	50	AFAA	in-vitro
CC1=Nc2ccccc2SC1	4950457	PYLDSNOIJTYMGD-UHFFFAOYSA-N	163.245	2.885	0	50	AFAA	
CC(=O)c1cc(C)c(O)c(C)c1C	5679063	NNNLSKHYASLBMC-UHFFFAOYSA-N	178.231	2.520	0	50	AFAA	
Nc1ccccc1COc1ccccc1	12370595	MWUVUHYPGPVVOB-UHFFFAOYSA-N	199.253	2.848	0	50	AFAA	in-vitro
CC(C)c1ccc(/C=C/C(=O)O)cc1	120434	SJDOOXOUSJDYFE-VMPITWQZSA-N	190.242	2.908	0	50	AFAA	biogenic,in-vitro
O=Cc1ccc2cccc(Cl)c2n1	1526684	RQWZBYLWUUPXJE-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
C/C=C/CNc1ccccc1	1690124	OBMBFSOIBAWLEJ-NSCUHMNNSA-N	147.221	2.675	0	50	AFAA	
CCCCC(=O)Nc1ccccc1	11565484	PGMBORLSOHYBFJ-UHFFFAOYSA-N	177.247	2.815	0	50	AFAA	in-vitro
NC(c1cccs1)c1cccs1	35186320	HEAOJLNXGDGSIZ-UHFFFAOYSA-N	195.312	2.858	0	50	AFAA	in-vitro
Cc1ccc(Nc2ncccn2)cc1	40161634	MUYMBRUDOKZGMW-UHFFFAOYSA-N	185.230	2.529	0	50	AFAA	in-vitro
Oc1cccc2ccc(F)cc12	71477572	BFANNCFXNHKKTC-UHFFFAOYSA-N	162.163	2.685	0	50	AFAA	in-vitro
COc1cc(C)c(C)cc1C(C)=O	337774	OSBUMVWTNSHAAG-UHFFFAOYSA-N	178.231	2.515	0	50	AFAA	
CCN(CC)c1ccc(C)cc1	1648194	HKJNHYJTVPWVGV-UHFFFAOYSA-N	163.264	2.841	0	50	AFAA	in-vitro
CCCC[C@@H]1OC(=O)C2=C1CCC=C2	5822220	ZPIKVDODKLJKIN-NSHDSACASA-N	192.258	2.749	0	50	AFAA	biogenic,in-vitro
O=NN1CCC[C@@H]1c1ccccc1	71773238	HFXOBJNNUVQCAF-SNVBAGLBSA-N	176.219	2.505	0	50	AFAA	
COc1cc(Cl)c2ncccc2c1	90527196	DJTLOGWJGGBMKV-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
COc1cc(C)c2ccoc2c1	202970192	TVMIMWAKFUJLRZ-UHFFFAOYSA-N	162.188	2.750	0	50	AFAA	
C[C@H](NCc1ccccc1)[C@@H]1C[C@H]1C	307462490	JVXHKAJOUIRREW-NTZNESFSSA-N	189.302	2.821	0	50	AFAA	
CC(C)[C@H](C)O[C@H]1CC(=O)CC[C@@H]1C	725361815	NXHDMUDYYYXUNQ-NHCYSSNCSA-N	198.306	2.805	0	50	AFAA	
Fc1ccccc1CNC1CCCC1	795090	RABPPLBEHXEIKW-UHFFFAOYSA-N	193.265	2.858	0	50	AFAA	in-vitro
O=C1Cc2cccc3cccc1c23	1036713	JBXIOAKUBCTDES-UHFFFAOYSA-N	168.195	2.579	0	50	AFAA	in-vitro
CCCCC(=O)OCc1ccco1	1850498	HRYAVTBTUKVHBU-UHFFFAOYSA-N	182.219	2.513	0	50	AFAA	endogenous,in-man
CC[C@H](NC(C)=O)c1ccc(C)cc1	33359600	XQJVAUNDHGSKJS-LBPRGKRZSA-N	191.274	2.582	0	50	AFAA	
Cc1ccc(-c2c(C)noc2C)nc1	649439933	ONLKAASJOMJFRA-UHFFFAOYSA-N	188.230	2.662	0	50	AFAA	
CC(C)=C=C(C)C	1606692	DZSNJASVIURWOG-UHFFFAOYSA-N	96.173	2.518	0	50	AFAA	
O=C(O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	1672314	JZYXJKBNUJJIKU-BDAKNGLRSA-N	196.633	2.528	0	50	AFAA	in-vitro
Cc1ccc(CC2CCNCC2)cc1	2513152	WOOPTEWYQWYUGW-UHFFFAOYSA-N	189.302	2.537	0	50	AFAA	in-vitro
CCOP(NC(C)(C)C)OCC	5316509	SSAGSQJNGMBWQA-UHFFFAOYSA-N	193.227	2.674	0	50	AFAA	
C[C@H](CN)Cc1cccc2ccccc12	29865992	LKMDBJJBQCVRCG-NSHDSACASA-N	199.297	2.977	0	50	AFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]1c1ccccc1Cl	31829252	FXRZNBPQNVOJTP-HTQZYQBOSA-N	196.633	2.528	0	50	AFAA	
CC(=O)N[C@@H](C)c1ccc(Cl)cc1	34537290	HGKOQCMPYYZGCI-ZETCQYMHSA-N	197.665	2.537	0	50	AFAA	
CC/C=C(/[C@H](O)CC)[Si](C)(C)C	169827594	YBXXKNUECZTABD-URLRMUCDSA-N	186.371	2.971	0	50	AFAA	
Nc1ccc2c(ccn2C(F)F)c1	223661628	MTRDMFDHRBOAGV-UHFFFAOYSA-N	182.173	2.619	0	50	AFAA	
CC(C)CN[C@H]1CCCc2[nH]ccc21	306346328	FPGFPFQCZGPLBQ-LBPRGKRZSA-N	192.306	2.638	0	50	AFAA	
CC(C)(C)C(=O)Nc1ccc(F)cc1	166790	DDRGTIBAQBROSP-UHFFFAOYSA-N	195.237	2.810	0	50	AFAA	
CCCCCCOC(=O)CC	2575201	GOKKOFHHJFGZHW-UHFFFAOYSA-N	158.241	2.520	0	50	AFAA	endogenous,in-man
CC[C@H](N)Cc1ccc(Cl)cc1	5923061	BDZUAWTZJXBMLX-JTQLQIEISA-N	183.682	2.620	0	50	AFAA	in-vitro
C(=C/c1cccs1)\C1=NCCS1	38416561	XZZMLTKOJNMECQ-ONEGZZNKSA-N	195.312	2.907	0	50	AFAA	
C=Cc1ccc(F)cc1F	59439498	IZYHZMFAUFITLK-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	in-vitro
C1CC[C@]23[C@@H]4CCC[C@]2(C1)[C@@H]43	104281868	OYYRPJVMHQFXKK-GWOFURMSSA-N	148.249	2.977	0	50	AFAA	
C[Si](C)Cc1ccccc1	195815190	SKDKWDVYZOKBPL-UHFFFAOYSA-N	149.289	2.523	0	50	AFAA	
O=C(O)c1cc(C2CC2)oc1C1CC1	669371561	GPCBYVKMCAPGIF-UHFFFAOYSA-N	192.214	2.733	0	50	AFAA	
CC(=O)SCC1CCCCC1	404071	SARKVIALWOJVNK-UHFFFAOYSA-N	172.293	2.846	0	50	AFAA	
C[C@H]1CCc2ccccc2[C@@H]1N(C)C	96027062	AFYUWGRTECDOMU-GXFFZTMASA-N	189.302	2.872	0	50	AFAA	
Cc1[nH]c(=S)nc2ccccc12	157635	VSJBRYSRAMLVQU-UHFFFAOYSA-N	176.244	2.601	0	50	AFAA	
Nc1ccc(-c2ccc(N)cc2)cc1	265747	HFACYLZERDEVSX-UHFFFAOYSA-N	184.242	2.518	0	50	AFAA	biogenic,in-man
Cc1ccc(N)cc1C(F)(F)F	2382279	JBCDCYFEJQHTTA-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	
CCc1ccc2[nH]ccc2c1	2508158	OLOBSRWDALLNKY-UHFFFAOYSA-N	145.205	2.730	0	50	AFAA	in-vitro
CCCCNCc1ccccc1C	5973590	MACCIKTTYKTPKG-UHFFFAOYSA-N	177.291	2.885	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C\c1ccc(Cl)cc1	8579738	GLJATYFHELDGEA-WAYWQWQTSA-N	183.594	2.587	0	50	AFAA	
C1=C[C@H]2CCC[C@@H](C=C1)C2	71786007	RMKPUMYHPOBHTI-AOOOYVTPSA-N	134.222	2.919	0	50	AFAA	
COc1cccc(C(C)C)c1OC	391499	IIGQJVPNNAYQFV-UHFFFAOYSA-N	180.247	2.827	0	50	AFAA	
CCCC(=O)OC1CCCCC1	1684870	VZHUBBUZNIULNM-UHFFFAOYSA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
CC(C)O[C@H]1CC(=O)CC[C@@H]1C(C)C	725361648	MVEUDLWMPYGNGN-NEPJUHHUSA-N	198.306	2.805	0	50	AFAA	
Cc1cc(S)ncc1C(F)(F)F	1772715821	VDKIQPHIWVVBGW-UHFFFAOYSA-N	193.193	2.698	0	50	AFAA	
CCCC(=O)c1ccc(OC)cc1	163628	JLCDSZXBELPBRD-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
CC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	1405836	SESKHXRAACJREI-QWRGUYRKSA-N	178.206	2.518	0	50	AFAA	in-vitro
CC(C)[C@@H]1CC[C@@](C)(C(=O)O)C1	1684565	IBDVYGIGYPWWBX-PSASIEDQSA-N	170.252	2.533	0	50	AFAA	
CC[C@H]1CCCC[C@]1(O)CC	1691024	FHPIIUUMMWHNFC-VHSXEESVSA-N	156.269	2.728	0	50	AFAA	
CCc1ccc(C)cc1	1699561	JRLPEMVDPFPYPJ-UHFFFAOYSA-N	120.195	2.557	0	50	AFAA	
CCOc1cc(Cl)ccc1F	2567848	SYVFNABINSSJKA-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
O=Cc1ccc(-c2ccc(O)cc2)cc1	2570200	LUWJPGMZEAYDBA-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
CC(C)(C)C[C@@H]1CCCCN1	3734602	WWVIHSGXAWYJLS-VIFPVBQESA-N	155.285	2.565	0	50	AFAA	in-vitro
O=C(O)c1cccc2ccccc12	84134	LNETULKMXZVUST-UHFFFAOYSA-N	172.183	2.538	0	50	AFAA	biogenic,in-vitro
CCOc1ccccc1[C@@H]1CCCN1	3732356	BQXZOGXUPMYSLZ-NSHDSACASA-N	191.274	2.510	0	50	AFAA	in-vitro
CC(C)NC[C@H](C)c1ccccc1	10436478	ZZRSCWSJSHLFSI-NSHDSACASA-N	177.291	2.788	0	50	AFAA	
CCOC(=O)c1cc(Cl)ccc1C	21303505	UQFYMEQTOWLWHW-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	in-vitro
Fc1cccc(F)c1C(F)F	66323381	CIQBXJXLFJDXHE-UHFFFAOYSA-N	164.101	2.902	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)NC1CCCCC1	1720490	DNSTUAQHBFISRZ-UHFFFAOYSA-N	199.294	2.844	0	50	AFAA	in-vitro
CCCCCc1cc(O)cc(O)c1	2040431	IRMPFYJSHJGOPE-UHFFFAOYSA-N	180.247	2.831	0	50	AFAA	biogenic,in-vitro
Fc1ccc(F)c(C(F)F)c1	63767508	FDUVCOVVYFCQEH-UHFFFAOYSA-N	164.101	2.902	0	50	AFAA	in-vitro
Cc1c(Cl)ccc(F)c1F	66318883	XSXTVWMCENIWEP-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
CCOC(=O)[C@@H]1[C@@H]2C=CCCCC[C@H]21	105292989	KLGKNWAEEGYELT-GMTAPVOTSA-N	194.274	2.542	0	50	AFAA	
Cc1sc2ncnc(Cl)c2c1C	97769	HYOBKTVPACQCBR-UHFFFAOYSA-N	198.678	2.962	0	50	AFAA	in-vitro
COc1ccnc2cc(Cl)ccc12	1431432	MJPWEOSCYPTWIC-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
CCCSCCC	1718826	ZERULLAPCVRMCO-UHFFFAOYSA-N	118.245	2.540	0	50	AFAA	endogenous,in-man
CCCCOc1cccc(C=O)c1	2504548	YESCIRFCEGIMED-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
Nc1cccc(-c2cccc(O)c2)c1	2528954	BFTXLAFWQOHRMU-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	in-vitro
Oc1c(Cl)c(F)cc(F)c1Cl	2573957	RBVUEUWRQAOTDL-UHFFFAOYSA-N	198.983	2.977	0	50	AFAA	in-vitro
COc1ccc(Cl)cc1[N+]#N	3861464	VPBQZZUDIGHCEB-UHFFFAOYSA-N	169.591	2.833	0	50	AFAA	
CCC[C@H](O)c1cccs1	32005789	LZHDZNURJWUSJN-ZETCQYMHSA-N	156.250	2.582	0	50	AFAA	
CC1(C)[C@H]2C[C]3[CH][CH][CH][C]3[C@H]1C2	104300240	QGGHISWLAJNIQG-GXSJLCMTSA-N	159.252	2.828	0	50	AFAA	
CC[C@H](C)N[C@H]1CCCc2[nH]ccc21	307287435	UQTMNMIHBCSPDE-CABZTGNLSA-N	192.306	2.780	0	50	AFAA	
CCC/C=C1\OC(=O)c2ccccc21	1573356	WMBOCUXXNSOQHM-FLIBITNWSA-N	188.226	2.998	0	50	AFAA	biogenic,in-vitro
C[C@H]1CCCN1C1=CCCCC1	3070183	BHPIFKGSQOHIII-JTQLQIEISA-N	165.280	2.929	0	50	AFAA	
CC[C@@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2	25720799	KIPCKEJKGCXRGA-ADEWGFFLSA-N	182.307	2.974	0	50	AFAA	endogenous,in-man
O=Cc1c(Cl)ncc2ccccc12	71787929	HMSMGFVSFVMHFQ-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
Fc1ccc(N2CCCC2)c(F)c1	74937752	HGVQHODWFJESQW-UHFFFAOYSA-N	183.201	2.565	0	50	AFAA	in-vitro
CC1(C)CC(=O)c2ccccc21	1735156	QWZAOSKLFKAEOK-UHFFFAOYSA-N	160.216	2.551	0	50	AFAA	
COC(=O)c1ccc(C(C)(C)C)s1	2548194	ANYDHMWWSOJCQC-UHFFFAOYSA-N	198.287	2.832	0	50	AFAA	
C[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C	3846001	JDFOIACPOPEQLS-XCBNKYQSSA-N	170.252	2.533	0	50	AFAA	in-vitro
Cc1cccc(OC(F)(F)F)c1	14592876	WRNXOOXIPSTAGJ-UHFFFAOYSA-N	176.137	2.894	0	50	AFAA	in-vitro
CC[C@H](N)c1ccc(Cl)s1	19737257	CQHFAMGIJTYXRN-YFKPBYRVSA-N	175.684	2.811	0	50	AFAA	in-vitro
CCNc1ccc(OCC)cc1	19772335	LCIDBIBUGVRZAC-UHFFFAOYSA-N	165.236	2.517	0	50	AFAA	in-vitro
COc1cccc(-c2ccco2)c1	72194440	PAUCRMQZRWUPMC-UHFFFAOYSA-N	174.199	2.955	0	50	AFAA	
Clc1nccc2ccccc12	388359	MSQCQINLJMEVNJ-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
COc1cccc2cccc(OC)c12	392751	QRPDMEIIZPOYED-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	
Nn1c2ccccc2c2ccccc21	1870027	CGTWOOPTAAXMLM-UHFFFAOYSA-N	182.226	2.508	0	50	AFAA	
COc1ccc(F)c(C(F)(F)F)c1	2382047	VUSCMOUYRPIURE-UHFFFAOYSA-N	194.127	2.853	0	50	AFAA	in-vitro
CCc1oc2ccccc2c1C=O	4218308	LVRCCWCFOHNTLJ-UHFFFAOYSA-N	174.199	2.808	0	50	AFAA	in-vitro
O=Cc1ccc(-c2nccs2)cc1	4253641	LQLBILPEELCFQI-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(N)cc1	12358671	WRDWWAVNELMWAM-UHFFFAOYSA-N	149.237	2.566	0	50	AFAA	in-vitro
CCCCCCc1ccnc(N)c1	15781927	YCJGWNCXRNDPKM-UHFFFAOYSA-N	178.279	2.787	0	50	AFAA	
c1ccc(CN2CCC[C@H]3C[C@H]32)cc1	306151443	DDEYQFKTFZUCNW-QWHCGFSZSA-N	187.286	2.671	0	50	AFAA	
O=C(O)c1cc2c(F)cccc2s1	169302	ZKADPMNICCXSRV-UHFFFAOYSA-N	196.202	2.739	0	50	AFAA	in-vitro
Cc1ccc(C)c([C@H](O)C2CC2)c1	1635555	XNVLDOQNXQCBPD-GFCCVEGCSA-N	176.259	2.747	0	50	AFAA	in-vitro
CCCCC(O)CCCC	1679949	FCBBRODPXVPZAH-UHFFFAOYSA-N	144.258	2.728	0	50	AFAA	in-vitro
NC1CCC(c2ccccc2)CC1	2035756	SJISCEAZUHNOMD-UHFFFAOYSA-N	175.275	2.672	0	50	AFAA	in-vitro
OCc1ccc(-c2cccs2)cc1	4277265	KHZSWSHUIYOMSH-UHFFFAOYSA-N	190.267	2.907	0	50	AFAA	in-vitro
C[C@@H](O)c1ccc(Cl)c(F)c1	15442467	CFEKSJQGYVLAET-RXMQYKEDSA-N	174.602	2.532	0	50	AFAA	
COC(=O)c1csc2ccccc12	39240382	FSJAXBXCHWMNAB-UHFFFAOYSA-N	192.239	2.688	0	50	AFAA	
BrC1=C[C@@H]2CC[C@H]1C2	63363108	YFZLLLGFQCVYCK-RITPCOANSA-N	173.053	2.695	0	50	AFAA	
[C-]#[N+]c1ccc2c(ccn2C)c1	100404766	KNHXYZQUDQVVOO-UHFFFAOYSA-N	156.188	2.729	0	50	AFAA	
Oc1cc2cc(Cl)ccc2cn1	149504223	PXZUMLJICSZAJJ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCCCCCC(=O)CC	1850920	IYTXKIXETAELAV-UHFFFAOYSA-N	142.242	2.936	0	50	AFAA	endogenous,in-man
Cc1cc(Cl)cc(Cl)c1CN	4284691	QISTWSMZJRTDCS-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CC[C@H](C)COC(=O)c1ccccc1	5924784	PYZHESNNAPENLQ-JTQLQIEISA-N	192.258	2.890	0	50	AFAA	
CCCc1cc(F)cc(F)c1	66325562	AXTNQJKYTXEYRM-UHFFFAOYSA-N	156.175	2.917	0	50	AFAA	
CCCN(CCC)c1ccncc1	82237596	QERPFDRCBSOYMF-UHFFFAOYSA-N	178.279	2.708	0	50	AFAA	
Clc1cccc(C[C@H]2CCCN2)c1	3732265	QUAHLSVNDCUURH-LLVKDONJSA-N	195.693	2.635	0	50	AFAA	in-vitro
NCCc1coc2ccc(Cl)cc12	82637605	MBVDWBUBGWEWOX-UHFFFAOYSA-N	195.649	2.587	0	50	AFAA	
C[Si](C)(C)/C=C/C(F)(F)F	202776145	MBCUJGNIYCDYKD-SNAWJCMRSA-N	168.234	2.982	0	50	AFAA	in-vitro
Cc1cc(Cl)c(Cl)cc1N	1593154	QFUZJHWRUZVIOF-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
CC/C=C/CC(C)C	1699413	PMPISKBGRHSPEE-AATRIKPKSA-N	112.216	2.999	0	50	AFAA	
CCc1cnccc1C1CCOCC1	15782091	CLWSTOAMHGSUIW-UHFFFAOYSA-N	191.274	2.538	0	50	AFAA	
FC(F)(F)c1cc2ncccc2[nH]1	213226630	HSQQNXVHVMFALV-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	
C[C@@H]1CCC(=O)C[C@@H]1OC(C)(C)C	725363589	ZWUWEYCRXXPLSE-SCZZXKLOSA-N	184.279	2.559	0	50	AFAA	
Fc1ccc(-c2cscn2)cc1	1520198	OBHMTXKJVROLQU-UHFFFAOYSA-N	179.219	2.949	0	50	AFAA	in-vitro
Oc1cccc2sccc12	2038616	BMRZGYNNZTVECK-UHFFFAOYSA-N	150.202	2.607	0	50	AFAA	
Nc1ccccc1-c1ccco1	2525621	RQBZXUOVNFIZGW-UHFFFAOYSA-N	159.188	2.529	0	50	AFAA	
COC(=O)CCC1(C)CCCCC1	98042878	XUQXSGXFDOZXDK-UHFFFAOYSA-N	184.279	2.910	0	50	AFAA	
Nc1nc2ccc3ccccc3c2o1	228902485	WQIUYAJFFXBLGX-UHFFFAOYSA-N	184.198	2.563	0	50	AFAA	
Nc1nc(-c2cccc(F)c2)cs1	269224	XBHHILITQUEDDC-UHFFFAOYSA-N	194.234	2.531	0	50	AFAA	in-vitro
CC[C@](O)(c1ccccc1)C(C)C	5599447	OXHYBLKMOOPCOD-GFCCVEGCSA-N	178.275	2.940	0	50	AFAA	
CN[C@@H](C)Cc1ccc2ccccc2c1	38130391	BWWWOLYZMKACSB-NSHDSACASA-N	199.297	2.990	0	50	AFAA	in-vitro
CCOC(=O)c1cc(Cl)cs1	39202578	PTNCQITXKARPTP-UHFFFAOYSA-N	190.651	2.578	0	50	AFAA	in-vitro
Cc1nc2ccc(N)c(Cl)c2s1	200209419	VTIJAXOJIAYKHB-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	
CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2	2382779	LFYXNXGVLGKVCJ-FBIMIBRVSA-N	168.280	2.584	0	50	AFAA	in-vitro
CCN[C@H](CC)c1ccc(OC)cc1	5235725	XBFZYRMVEHPXLF-GFCCVEGCSA-N	193.290	2.756	0	50	AFAA	in-vitro
NCC1(c2ccccc2F)CCCC1	11885913	OVIJBJGRNSGENG-UHFFFAOYSA-N	193.265	2.596	0	50	AFAA	in-vitro
COc1cc(Cl)cc2[nH]c(C)nc12	261508502	TZCPTCDTUOMOCB-UHFFFAOYSA-N	196.637	2.533	0	50	AFAA	
CC(C)(C)OC(=O)Nc1ccco1	158480	QUPYDDORIVFDHP-UHFFFAOYSA-N	183.207	2.627	0	50	AFAA	
Cc1cc(Cl)cc(Cl)c1N	1081550	UAISVUGQLKXPFF-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
CCC(=O)c1cc(C)ccc1C	2169074	MWTJJAYEJFLROK-UHFFFAOYSA-N	162.232	2.896	0	50	AFAA	in-vitro
OCc1cc(F)c(Cl)cc1Cl	2574991	JSYAJRDFLAMNMF-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	in-vitro
O[C@]1(C2CC2)/C=C\C=C/CCCC1	39278032	WNRIFQNRFVZSPN-ADHBLJSYSA-N	178.275	2.814	0	50	AFAA	
Cc1nc(Cl)cc2[nH]ccc12	89220777	PXGUJPBEFUSGJC-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
CSc1ccc(/C=C/C(=O)O)cc1	153706	AHBHKZCSIUIANZ-QPJJXVBHSA-N	194.255	2.506	0	50	AFAA	biogenic,in-vitro
O=C1CCC[C@@H]2CCCC[C@H]12	1694765	AFEFRXAPJRCTOW-IUCAKERBSA-N	152.237	2.546	0	50	AFAA	in-vitro
CCc1cccc2cc[nH]c12	2516806	PIIZLMYXLGYWTN-UHFFFAOYSA-N	145.205	2.730	0	50	AFAA	in-vitro
CC(C)COC(C)OCC(C)C	5441462	KIELJSVPUISYCI-UHFFFAOYSA-N	174.284	2.678	0	50	AFAA	
Fc1cc(Cl)cc2[nH]ccc12	14983324	AXUAWQLKXCWJDV-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	in-vitro
C[C@@H]1c2ccccc2NC(=O)C1(C)C	71773717	TYNMSHMBPNRTDN-MRVPVSSYSA-N	189.258	2.768	0	50	AFAA	
c1csc(-c2cn3c(n2)CCC3)c1	245490	RHBCZTINOYSRSD-UHFFFAOYSA-N	190.271	2.558	0	50	AFAA	
CC(C)C(=O)N[C@H](C)c1ccccc1	405591	MXOQZZOTALYMAG-SNVBAGLBSA-N	191.274	2.520	0	50	AFAA	
CC(C)(C)[C@H]1CCCCCN1	3734854	VGMDCKSILGQMBR-SECBINFHSA-N	155.285	2.565	0	50	AFAA	in-vitro
CO[C@@H](C)[C@@H]1CCCC=C1C	45070325	OLBRWIUQBQLTJW-VHSXEESVSA-N	154.253	2.768	0	50	AFAA	
Cc1cccc(Cl)c1N=S=O	96032109	MKBNCMDHWZBDTG-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
Brc1ccc2[nH]ccc2c1	81120	VXWVFZFZYXOBTA-UHFFFAOYSA-N	196.047	2.930	0	50	AFAA	biogenic,in-vitro
CCc1cc(C)cc(CC)c1N	1737441	OIXUMNZGNCAOKY-UHFFFAOYSA-N	163.264	2.702	0	50	AFAA	in-vitro
COC(C)(C)c1ccccc1	1845506	MRFQFQYRTNGOCZ-UHFFFAOYSA-N	150.221	2.568	0	50	AFAA	
COc1ccccc1C(F)(F)F	2512369	BHPJMWUXVOTGQU-UHFFFAOYSA-N	176.137	2.714	0	50	AFAA	
O=C(O)c1cc2c(s1)CCCCC2	3885000	FUUKNDGHOIUHLN-UHFFFAOYSA-N	196.271	2.715	0	50	AFAA	in-vitro
CCC[C@@H](O)CCc1ccccc1	37465536	BVMATMQPPAAFMG-GFCCVEGCSA-N	178.275	2.780	0	50	AFAA	
C[C@@H](CNCc1cc[nH]c1)C(C)(C)C	149716586	OUOAECNTLBNFDD-JTQLQIEISA-N	194.322	2.787	0	50	AFAA	
COC(=O)C=C1[C@@H](C)CCC[C@H]1C	757191938	LEOIBMNJVCCKDT-DTORHVGOSA-N	182.263	2.542	0	50	AFAA	
C1=CC[C@@H](c2ccncc2)CC1	1081155	USWHHVUCKNMIRS-SNVBAGLBSA-N	159.232	2.905	0	50	AFAA	
O=Cc1ccccc1Oc1cccnc1	6548344	BYCSAVFUTDKCFN-UHFFFAOYSA-N	199.209	2.686	0	50	AFAA	in-vitro
CCNCc1ccc(C(C)C)cc1	7524168	IMAULWNZPIFDCG-UHFFFAOYSA-N	177.291	2.920	0	50	AFAA	in-vitro
c1ccc(-c2nc3cnccc3o2)cc1	13218350	OZWRTUMRQNDINA-UHFFFAOYSA-N	196.209	2.890	0	50	AFAA	
Nc1cc(Cl)cc(Cl)c1S	71773908	GTTIURSCHOAXPZ-UHFFFAOYSA-N	194.086	2.864	0	50	AFAA	
Cc1ccnc(C(=O)c2ccccc2)c1	401195	UBHIEEUGUQXEBO-UHFFFAOYSA-N	197.237	2.621	0	50	AFAA	
CC[C@H]1OC[C@@H](c2ccccc2)O1	402188	YKGKRDIKDNYZNF-QWRGUYRKSA-N	178.231	2.511	0	50	AFAA	
Sc1ccccc1Cl	404801	PWOBDMNCYMQTCE-UHFFFAOYSA-N	144.626	2.629	0	50	AFAA	in-vitro
O=C1CCC[C@@H]1C1CCCC1	2037526	CWZGKTMWPFTJCS-SECBINFHSA-N	152.237	2.546	0	50	AFAA	in-vitro
CCCN[C@H](C)Cc1ccccc1	3610605	SNPGTHLGFHVIDA-LLVKDONJSA-N	177.291	2.617	0	50	AFAA	in-vitro
CCc1cccc(CC)c1C(=O)O	7023230	NIHOKFPCYMIIGM-UHFFFAOYSA-N	178.231	2.510	0	50	AFAA	
CCn1cc(C(C)=O)c2ccccc21	9239741	NLPARJNLWJDXMB-UHFFFAOYSA-N	187.242	2.864	0	50	AFAA	in-vitro
CC[C@H](C)[C@@H]1N=C(C)[C@H](C)S1	29786597	FLBOQJFNAYJWIA-CNUIFLNQSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
CCC[C@H](C)c1ccccn1	115353981	IRTRBMYSVQSMPC-VIFPVBQESA-N	149.237	2.985	0	50	AFAA	
CCOc1ccc(O)c(F)c1Cl	166987417	YDIHJQNEKNJKCP-UHFFFAOYSA-N	190.601	2.583	0	50	AFAA	
c1ccc(-c2cccs2)nc1	105143	QLPKTAFPRRIFQX-UHFFFAOYSA-N	161.229	2.810	0	50	AFAA	in-vitro
Cc1ccc([C@@H](C)CCCO)cc1	1600532	NQFXUPWOCFVZPE-NSHDSACASA-N	178.275	2.871	0	50	AFAA	
C[C@H](O)CC12CC3CC(CC(C3)C1)C2	3897086	QWTWAILYRPEELS-TWJXAIAZSA-N	194.318	2.974	0	50	AFAA	
c1ccc2[nH]c(C3CCC3)nc2c1	37389808	ANLLPTFGRAIIOZ-UHFFFAOYSA-N	172.231	2.830	0	50	AFAA	
c1ccc(-c2ccc3[nH]ncc3c2)nc1	64033486	WIRAQILXOCCSRB-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CCN(C#N)c1ccc(Cl)cc1	196763012	PKRLMSYKWNJJIM-UHFFFAOYSA-N	180.638	2.647	0	50	AFAA	
Clc1ccc([C@H]2CCCN2)cc1	3732242	CIHHGGKKRPPWSU-SNVBAGLBSA-N	181.666	2.765	0	50	AFAA	in-vitro
CCC[C@H](C)[C@H](O)[C@@H](C)CC	4582343	MWWSGOVAPIIIAZ-LPEHRKFASA-N	158.285	2.830	0	50	AFAA	
CCCCCC[C@@H]1CCOC1=O	5512456	IBVDLVUXSDSVQF-SECBINFHSA-N	170.252	2.520	0	50	AFAA	
Cc1cccc(C(=O)C(C)C)c1	37464209	CAQUKHKBBMXOOH-UHFFFAOYSA-N	162.232	2.834	0	50	AFAA	in-vitro
CCCNc1cc(F)c(F)c(F)c1	45796042	TVDCQBSYHKHCQR-UHFFFAOYSA-N	189.180	2.926	0	50	AFAA	
Cc1ccc(-c2c[nH]nc2C)cc1F	725272214	NITFFLOUFPJDRD-UHFFFAOYSA-N	190.221	2.833	0	50	AFAA	
C=CC(=O)N[C@@H](C)[C@@H]1CCC[C@@H](C)C1	952884778	OHMDOFFNPXUCHX-OUAUKWLOSA-N	195.306	2.503	0	50	AFAA	
Cc1c(C=O)oc2ccccc12	35262	UBJKHRKGYBTDIA-UHFFFAOYSA-N	160.172	2.554	0	50	AFAA	in-vitro
CSc1cnc(Cl)nc1Cl	1685273	PQLHCTKAQZYUMI-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	in-vitro
Cc1ccc2oc(C=O)c(C)c2c1	4384420	TYIPIMZOCMOZOM-UHFFFAOYSA-N	174.199	2.862	0	50	AFAA	in-vitro
CC(=O)c1c[nH]c2c(C)cccc12	21982353	LJRVPYJAWOKMGL-UHFFFAOYSA-N	173.215	2.679	0	50	AFAA	in-vitro
C[C@H]1CC[C@@H](C)CC1	100020848	QRMPKOFEUHIBNM-ZKCHVHJHSA-N	112.216	2.833	0	50	AFAA	
COc1ccc(O)cc1C(C)(C)C	56481	IMOYOUMVYICGCA-UHFFFAOYSA-N	180.247	2.698	0	50	AFAA	biogenic,in-man
C[C@H]1CCc2cc(F)ccc2N1	389571	BDCCXYVTXRUGAN-ZETCQYMHSA-N	165.211	2.572	0	50	AFAA	in-vitro
Cc1cc(C)oc(=S)c1	5379615	UVEBORRSBMVTQQ-UHFFFAOYSA-N	140.207	2.626	0	50	AFAA	
CC(C)(C)[C@@H]1CCCC[C@H]1N	5574903	GEYTUFUSXAMSQK-RKDXNWHRSA-N	155.285	2.550	0	50	AFAA	in-vitro
CCN(CC)c1ccc(N=O)c(O)c1	31702882	NXYYRSJPSPRDEO-UHFFFAOYSA-N	194.234	2.636	0	50	AFAA	in-vitro
Cc1ccc2c(c1)C(=O)CC(C)(C)O2	36437111	MWCLIHHFUUYVDF-UHFFFAOYSA-N	190.242	2.739	0	50	AFAA	in-vitro
C[C@@H](O)C1CCC(C)(C)CC1	83255211	NGXBBGBKSFZOCF-MRVPVSSYSA-N	156.269	2.584	0	50	AFAA	in-vitro
CC[C@@H](C)C(=O)CC(=O)C(C)(C)C	113766369	XGGCYHBYGFNQIP-MRVPVSSYSA-N	184.279	2.607	0	50	AFAA	
C[Si](C)(C)/C(F)=C\F	221244493	CVBSOTGZVNQANI-PLNGDYQASA-N	136.217	2.644	0	50	AFAA	in-vitro
O=Cc1cc2ccccc2n1CC1CC1	221534054	WMTJFVVLKMYGDF-UHFFFAOYSA-N	199.253	2.864	0	50	AFAA	
Cc1cc(F)ccc1-c1c[nH]nc1C	725273189	ZZJSIWBSVBGXMZ-UHFFFAOYSA-N	190.221	2.833	0	50	AFAA	
COc1ccc2cccc(OC)c2c1	159511	SNJIXGITYNNHDO-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	
Cc1ccc(OC(F)F)cc1	167171	DJDQNISEJVPQCS-UHFFFAOYSA-N	158.147	2.596	0	50	AFAA	in-vitro
O[C@H](c1ccc(Cl)cc1)C1CC1	394305	CLKPSDBTSRWVOQ-JTQLQIEISA-N	182.650	2.783	0	50	AFAA	in-vitro
CCC(=O)c1cccc(Cl)c1	407109	PQWGFUFROKIJBO-UHFFFAOYSA-N	168.623	2.933	0	50	AFAA	in-vitro
CC(C)SC(C)(C)C	2165974	OBGJHUWOEJFPJS-UHFFFAOYSA-N	132.272	2.927	0	50	AFAA	
CCC(=O)CCCCCC(=O)CC	3070211	PUJPEAVDKOEVSR-UHFFFAOYSA-N	184.279	2.895	0	50	AFAA	
Fc1ccc(S)c(F)c1Cl	40571852	CREWKBWGFPNBTB-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
Fc1ccc2oc(=S)[nH]c2c1	91689893	UVHVJSJZCPFGET-UHFFFAOYSA-N	169.180	2.629	0	50	AFAA	in-vitro
COC(=O)CC1CCC(C)(C)CC1	117268319	GDZXZUMBOAQHIK-UHFFFAOYSA-N	184.279	2.766	0	50	AFAA	
O[C@@H]1CCC[C@H]([C@H]2C[C@H]3CC[C@H]2C3)C1	252383357	MNXVGUCFLBZRQY-JZRPKSSGSA-N	194.318	2.974	0	50	AFAA	
CCC(=O)Nc1cc(C)ccc1Cl	400175	VIHAPIVQPQSAFQ-UHFFFAOYSA-N	197.665	2.997	0	50	AFAA	
ClC1(Cl)[C@@H]2CCCCCO[C@H]21	43214648	DRXBLCCBPAQIAQ-RNFRBKRXSA-N	195.089	2.749	0	50	AFAA	
Fc1ccccc1C(F)F	63926214	DBXNELKUWAMRKY-UHFFFAOYSA-N	146.111	2.763	0	50	AFAA	in-vitro
Cc1cc(Cl)nc2cccnc12	225393469	NWMZMQFJBUYHMK-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	
Clc1ccnc2ccccc12	52598	KNDOFJFSHZCKGT-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
Cn1ccc2c3ccn(C)c3ccc21	401271	MVMZPOZNDQXFEY-UHFFFAOYSA-N	184.242	2.670	0	50	AFAA	
CCCCCCNCCCC	2509146	UYZWCDKHEOBGLW-UHFFFAOYSA-N	157.301	2.956	0	50	AFAA	
CC(C)C(=O)c1ccc(F)cc1	2525269	MHUVRVXSYXJUPK-UHFFFAOYSA-N	166.195	2.664	0	50	AFAA	in-vitro
C1CCC(C[C@H]2CCCN2)CC1	3732277	HTQOKLUJNQCMHG-LLVKDONJSA-N	167.296	2.709	0	50	AFAA	in-vitro
COc1ccc([C@H]2CCCO2)cc1	5360657	SYLBBJRVLCOCTQ-LLVKDONJSA-N	178.231	2.547	0	50	AFAA	
Cc1ccc2nccc(Cl)c2n1	32221033	GGHHDIKBFBPFHO-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
COc1ccnc(-c2ccccc2)c1	47211964	OXUCGUHGNJQWMT-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)N1CCCC1(C)C	71863856	BQWREAOXJRHDQX-UHFFFAOYSA-N	199.294	2.796	0	50	AFAA	in-vitro
Cc1cc2c(s1)CCCCC(=O)N2	434534	STFJRPRJXWICAP-UHFFFAOYSA-N	195.287	2.721	0	50	AFAA	
Cc1nc(Cl)ccc1Cl	506745	SXDFGRKJVDBFML-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	
Clc1ccc(-c2cn[nH]c2)cc1	1504597	ULGLRLRMAVGXFW-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	in-vitro
c1cc(Sc2ccncc2)ccn1	32223195	XGJOFCCBFCHEHK-UHFFFAOYSA-N	188.255	2.628	0	50	AFAA	in-vitro
COc1ccc(C(F)(F)F)c(F)c1	82046476	KDNFXUTYCAGURB-UHFFFAOYSA-N	194.127	2.853	0	50	AFAA	in-vitro
Fc1cc(F)c2[nH]ccc2c1F	147522085	FOXAGBANGCULNS-UHFFFAOYSA-N	171.121	2.585	0	50	AFAA	
Oc1cccc2cncc(Cl)c12	328578001	FIWLPLYJHZKYEO-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CCn1cc2ccccc2[o+]1	389870	ODXCMWLJDMOSSL-UHFFFAOYSA-N	148.185	2.535	0	50	AFAA	
CCCCCSC	1644625	FOJGPFUFFHWGFQ-UHFFFAOYSA-N	118.245	2.540	0	50	AFAA	in-vitro
ClC1=C(Cl)C1(Cl)Cl	2242629	BLZOHTXDDOAASQ-UHFFFAOYSA-N	177.845	2.863	0	50	AFAA	in-vitro
Cc1c(F)ccc(F)c1C	2541340	XPAQTSZVOILIGO-UHFFFAOYSA-N	142.148	2.582	0	50	AFAA	in-vitro
Oc1cccc2ccccc12	4292977	KJCVRFUGPWSIIH-UHFFFAOYSA-N	144.173	2.545	0	50	AFAA	endogenous,in-man
CCOc1ccc2nc(C)ccc2c1	394323	VTGXHCUQALWXCR-UHFFFAOYSA-N	187.242	2.942	0	50	AFAA	
Cc1ccc(Cl)c(N)c1Cl	407039	AYVZXDFCFQSWJD-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	in-vitro
O=C1CC[C@@H]2CCCC[C@H]2C1	1695178	LGVJRKCQQHOWAU-IUCAKERBSA-N	152.237	2.546	0	50	AFAA	
COc1cc(Cl)c(Cl)cc1O	1845090	HAAFFTHBNFBVKY-UHFFFAOYSA-N	193.029	2.708	0	50	AFAA	
NCC1(c2ccccc2)CCCCC1	3631770	ULRBJKIRTCBMRW-UHFFFAOYSA-N	189.302	2.847	0	50	AFAA	in-vitro
CC[C@H](C)[C@@H]1N=C(C)[C@@H](C)S1	100048384	FLBOQJFNAYJWIA-NBEYISGCSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
Fc1cc(F)c(Cl)cc1F	111336684	PVLLRVLANBOYGO-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	
COc1ccc(O)c(C(C)(C)C)c1	1080	MRBKEAMVRSLQPH-UHFFFAOYSA-N	180.247	2.698	0	50	AFAA	endogenous,in-man
CCCCN1CCc2ccccc21	3080607	SEOOBROTBJRSHG-UHFFFAOYSA-N	175.275	2.849	0	50	AFAA	
CC(C)CC1CCC(C(=O)O)CC1	3602462	NFJJRCCYQXONBL-UHFFFAOYSA-N	184.279	2.924	0	50	AFAA	in-vitro
c1ccc(-c2ccsc2)nc1	22200610	MINKMXOCFYGGKA-UHFFFAOYSA-N	161.229	2.810	0	50	AFAA	in-vitro
Cc1ccc([C@@H]2NCCCS2)cc1	33876542	PYBMAVUTIGSTJM-LLVKDONJSA-N	193.315	2.720	0	50	AFAA	
C[Si](C)(C)c1cccc(Cl)c1	195781815	RFHFJBBKFUKWTC-UHFFFAOYSA-N	184.742	2.885	0	50	AFAA	
CC(C)Cc1nc(CC(C)(C)C)n[nH]1	1775999221	RKOCWYYWMXKRMA-UHFFFAOYSA-N	195.310	2.592	0	50	AFAA	
NCCC1CC2(C1)CC1(CCC1)C2	1857784766	GFWAEPAYXUBGAJ-UHFFFAOYSA-N	179.307	2.696	0	50	AFAA	
Clc1cccc(Cl)c1	388095	ZPQOPVIELGIULI-UHFFFAOYSA-N	147.004	2.993	0	50	AFAA	in-man
Fc1ccc(Cl)c(F)c1	389582	AJCSNHQKXUSMMY-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
C[C@@H]1CC(=O)Nc2ccccc2S1	4336415	CXASIAXPOQHFJJ-SSDOTTSWSA-N	193.271	2.509	0	50	AFAA	in-vitro
Fc1cc(F)cc(C(F)(F)F)c1	49588105	POCLGXXPDMBMPQ-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
Oc1cccc2ncc(Cl)cc12	91692902	XRRSDYYWGCCPPN-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
O=C(c1ccccc1)c1cccc(O)c1	155218	SHULEACXTONYPS-UHFFFAOYSA-N	198.221	2.623	0	50	AFAA	
Clc1cncc2ccccc12	331147	LBEQEEIDWHKVAR-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
CCCCC[C@@H](O)C(C)(C)C	1632751	AZIWNYAWODSERA-SECBINFHSA-N	158.285	2.974	0	50	AFAA	in-vitro
C/C=C/C(=O)OCCCCCC	1694854	MZNHUHNWGVUEAT-XBXARRHUSA-N	170.252	2.686	0	50	AFAA	
C/C=C/COc1ccccc1	2167115	USBQRZMRUABNHR-NSCUHMNNSA-N	148.205	2.642	0	50	AFAA	
CCCC[C@H](C(=O)O)C(C)(C)C	39477265	NBXCASFPBUZPGF-MRVPVSSYSA-N	172.268	2.924	0	50	AFAA	
Cc1noc(C)c1-c1ccc(N)cc1	41204159	HRNADIMAGNGXNB-UHFFFAOYSA-N	188.230	2.541	0	50	AFAA	in-vitro
COc1ccc2c(c1C)C(=O)CCC2	139944881	BABCONMRWCPGOL-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	
NCc1cc(F)cc(Cl)c1Cl	263623508	ICKDSBDDPUGBCW-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	
COc1cccc2sc(Cl)nc12	2455690	MCCTXJVKIFYBJV-UHFFFAOYSA-N	199.662	2.958	0	50	AFAA	in-vitro
C/C(Cl)=C\CNCc1ccco1	4871551	URWVDYIOTSCKDJ-XBXARRHUSA-N	185.654	2.512	0	50	AFAA	
c1ccc(C2=N[C@@H]2c2ccccn2)cc1	138418560	YMEVVUXMYYYSCK-CYBMUJFWSA-N	194.237	2.626	0	50	AFAA	
CCOC(=O)/C=C(/C)C1CCCC1	308081403	KGAPMPMNQKQWCT-HJWRWDBZSA-N	182.263	2.686	0	50	AFAA	
O=C(O)c1cccc(Cl)c1Cl	157872	QAOJBHRZQQDFHA-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
CCCC(=O)c1ccccc1	1586755	FFSAXUULYPJSKH-UHFFFAOYSA-N	148.205	2.669	0	50	AFAA	
CCCCN1CCCCCC1	1627037	IIUDBWFOJYPWAK-UHFFFAOYSA-N	155.285	2.663	0	50	AFAA	
CCCCCC1(O)CCCC1	2162281	LPRXLSZAZXWDMY-UHFFFAOYSA-N	156.269	2.872	0	50	AFAA	
CC(C)(C)[C@H]1CCCCC1=O	2166915	ZRYDPLOWJSFQAE-QMMMGPOBSA-N	154.253	2.792	0	50	AFAA	
Cc1cccc2c(Cl)ncnc12	40448078	UTBDPFFXKANFFT-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
Cn1ccc2c3ccccc3nc-2c1	101938385	UDHBHTHWWOQPBW-UHFFFAOYSA-N	182.226	2.678	0	50	AFAA	
Cc1ccc(-c2cccc(N)c2)o1	295248	AYFFRNXUEKOLES-UHFFFAOYSA-N	173.215	2.837	0	50	AFAA	in-vitro
CC(=O)CC1CCCCC1	1706891	UHBZEAPZATVYKV-UHFFFAOYSA-N	140.226	2.546	0	50	AFAA	in-vitro
CC(C)Oc1ccc(S)cc1	20434911	LHJATWWCJZZRBU-UHFFFAOYSA-N	168.261	2.763	0	50	AFAA	
CCC1=NO[C@H](c2ccccc2)C1	34540545	ZHHOTMLQQIDFAL-NSHDSACASA-N	175.231	2.914	0	50	AFAA	
Cc1cc2cn[nH]c2cc1Cl	42689493	GOPYPRVEHGZBJY-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Cc1cc(Cl)nc2cc[nH]c12	43220704	FHZBSORNJHMVPY-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
C[C@@H]1CCCC[C@H]1NCc1ccco1	293040	NBHGOQKKOCVQLI-ZYHUDNBSSA-N	193.290	2.948	0	50	AFAA	
Cc1cc2ccc(F)cc2[nH]1	15443366	DQDVUUGKFGUZCF-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
Cc1cccc(Nc2cccc(C)n2)n1	16697029	TXCRGQRREQQMIS-UHFFFAOYSA-N	199.257	2.837	0	50	AFAA	in-vitro
Cc1ncc(C(C)C)c(Cl)n1	19091758	AYJVOUWHWPMKEB-UHFFFAOYSA-N	170.643	2.562	0	50	AFAA	in-vitro
O=C1CCC[C@@H]1C(=O)C1CCCCC1	221133392	MWEMZQFUJRBSQK-JTQLQIEISA-N	194.274	2.505	0	50	AFAA	
Cc1ccc2[nH]c(=S)oc2c1	574162	NUMDWMDMUXZMHA-UHFFFAOYSA-N	165.217	2.799	0	50	AFAA	in-vitro
CCCCCC(=O)C(C)C	1589673	ODSKXCNVESXQCZ-UHFFFAOYSA-N	142.242	2.792	0	50	AFAA	in-vitro
CC1(C)CCCC(C)(C)C1=O	4262484	PLWBUOOIBTVSNN-UHFFFAOYSA-N	154.253	2.792	0	50	AFAA	
O=C(O)c1[nH]c2ccccc2c1Cl	17200760	MVEQAUFZXJDLOP-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
Sc1ccc(OC2CC2)cc1	40571369	WYSZFIVENXNTCK-UHFFFAOYSA-N	166.245	2.517	0	50	AFAA	
CC(=O)c1ccc2ccccc2c1O	154709	JBGJVMVWYWUVOW-UHFFFAOYSA-N	186.210	2.748	0	50	AFAA	in-vitro
O=C(O)CCCC1CCCCC1	6021898	UVZMNGNFERVGRC-UHFFFAOYSA-N	170.252	2.822	0	50	AFAA	in-vitro
O=C1CC[C@@]23C=C[C@]2(CCCC3)C1	101036668	GVILNHLIQFSFQT-NWDGAFQWSA-N	176.259	2.856	0	50	AFAA	
C=CC(=O)N[C@H](C)[C@@H]1CCCC[C@@H]1C	952884609	IIHOFNGSUOIWPA-HBNTYKKESA-N	195.306	2.503	0	50	AFAA	
CCC[C@@H]1CCCCC1=O	1684928	OCJLPZCBZSCVCO-MRVPVSSYSA-N	140.226	2.546	0	50	AFAA	
CC(C)Oc1ccc(F)c(F)c1	2545248	MTDUJCDGQPJLKA-UHFFFAOYSA-N	172.174	2.752	0	50	AFAA	in-vitro
Cc1ccc(OC(C)C)c(C=O)c1	66153062	JEDRISFAJMTQLC-UHFFFAOYSA-N	178.231	2.595	0	50	AFAA	
Nc1c(F)cc(Cl)cc1Cl	80436776	FJZWQRCPTNOPJK-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
CC[C@]12[C@H](C)[C@@H]1C2(C)C	101044084	MWNNOABXDFJZFF-BHNWBGBOSA-N	124.227	2.689	0	50	AFAA	
CC(=O)OCc1ccc(C)c(Cl)c1	146781779	SHGYJCHRGKLVGT-UHFFFAOYSA-N	198.649	2.712	0	50	AFAA	
CCC1=CCCC1	1699381	QYYQTLLGVAPKPN-UHFFFAOYSA-N	96.173	2.507	0	50	AFAA	biogenic,in-vitro
C1=CC[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1	2530723	YPOHZFOZYNRWKX-CKIJPRSSSA-N	148.249	2.999	0	50	AFAA	
Clc1ccccc1[C@@H]1CCCN1	2576612	AFXDPDJNNABZGP-JTQLQIEISA-N	181.666	2.765	0	50	AFAA	in-vitro
C/C=C/C[C@H](C)CC	2600015	VIHUHUGDEZCPDK-YZCDNWJKSA-N	112.216	2.999	0	50	AFAA	in-vitro
Cc1cccc2oc(=S)[nH]c12	34499132	RWYDISZVUDDJOI-UHFFFAOYSA-N	165.217	2.799	0	50	AFAA	in-vitro
COc1ccc2cccc(F)c2c1	38301660	UEDDMVOEGYUUGI-UHFFFAOYSA-N	176.190	2.988	0	50	AFAA	
CC1=CCC[C@@H]2C[C@@]12C	101043994	YGZPVOZQYHWJLE-BDAKNGLRSA-N	122.211	2.753	0	50	AFAA	
FCCN1CCC2(CCCC2)CC1	306250257	YSUACDYSYVYKCK-UHFFFAOYSA-N	185.286	2.612	0	50	AFAA	
CC[C@H]1CCC(=O)C[C@H]1OC(C)C	725361398	LOZJWLLVXOGRMQ-GXSJLCMTSA-N	184.279	2.559	0	50	AFAA	
CCC1CCCCC1	1648302	IIEWJVIFRVWJOD-UHFFFAOYSA-N	112.216	2.977	0	50	AFAA	biogenic,in-vitro
O=C1CCC[C@@H]2CCCC[C@@H]12	1694763	AFEFRXAPJRCTOW-DTWKUNHWSA-N	152.237	2.546	0	50	AFAA	in-vitro
Cc1ccc(C(=O)C(F)(F)F)cc1	1726711	DYILUJUELMWXAL-UHFFFAOYSA-N	188.148	2.740	0	50	AFAA	in-vitro
Oc1cccc2cc(Cl)cnc12	1856923	JMXAPFATOSQMSP-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CC(=O)Nc1ccccc1C1(C)CC1	3181474	ADSQGJFUYOSSMT-UHFFFAOYSA-N	189.258	2.697	0	50	AFAA	
CCCCCC[C@H]1CCC(=O)O1	3860323	IFYYFLINQYPWGJ-VIFPVBQESA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
COc1ccc2sc(C=O)cc2c1	77028844	BUOLMHIRVKNQJJ-UHFFFAOYSA-N	192.239	2.722	0	50	AFAA	in-vitro
CCCCCc1ncc(C(=O)O)s1	115512257	JUAWFSIKJVERBY-UHFFFAOYSA-N	199.275	2.574	0	50	AFAA	
Cc1cc(N)cc2ccsc12	224414130	BNEGYGWAZPXHTP-UHFFFAOYSA-N	163.245	2.792	0	50	AFAA	
Cc1ccccc1NC(=O)C(C)(C)C	389685	CSGRQLUGMVFNON-UHFFFAOYSA-N	191.274	2.980	0	50	AFAA	in-vitro
CCCSC(C)C	2166558	BDFDQOJJDDORSR-UHFFFAOYSA-N	118.245	2.538	0	50	AFAA	in-vitro
C[C@@H]1CCCC(C)(C)CC1=O	34319750	ZACLMVYBDSHRDN-MRVPVSSYSA-N	154.253	2.792	0	50	AFAA	
CCC1(CC)CCC(=O)CC1	34381700	INHUQGFGLUTUKZ-UHFFFAOYSA-N	154.253	2.936	0	50	AFAA	in-vitro
ClC(Cl)(Cl)Br	43426944	XNNQFQFUQLJSQT-UHFFFAOYSA-N	198.274	2.709	0	50	AFAA	in-vitro
Cc1nccc2cccc(F)c12	238492694	UBQHPTBMAGTLBF-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
Cc1cc(C(=O)O)cc2ccsc12	238528920	NEVFUHJDKKGRKB-UHFFFAOYSA-N	192.239	2.908	0	50	AFAA	
Cc1ccc2[nH]c(Cl)nc2c1	35962239	KBSHNSLMNALPCU-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=C(O)c1oc2ccccc2c1Cl	82385460	HYYPKAKRYNNGPH-UHFFFAOYSA-N	196.589	2.784	0	50	AFAA	
C[C@H]1CCNC[C@@H]1C1CCCCC1	219602325	PGYCKPYFTAJYEI-JQWIXIFHSA-N	181.323	2.812	0	50	AFAA	
COC(=O)c1ccc2ccccc2c1	396154	IODOXLXFXNATGI-UHFFFAOYSA-N	186.210	2.626	0	50	AFAA	in-vitro
CCc1cc2ccccc2[nH]1	2169101	BWNBLGQCCSCCHF-UHFFFAOYSA-N	145.205	2.730	0	50	AFAA	
Cc1cccn2cc(C(C)(C)C)nc12	4235096	KIVKRJHRBAQCGI-UHFFFAOYSA-N	188.274	2.940	0	50	AFAA	in-vitro
FC(F)(F)c1ccccc1	8100863	GETTZEONDQJALK-UHFFFAOYSA-N	146.111	2.705	0	50	AFAA	in-vitro
CCC(=O)Nc1ccccc1SC	10779072	IAJDGEDYNPYGGV-UHFFFAOYSA-N	195.287	2.757	0	50	AFAA	
Nc1ccc(/C=C/c2ccccn2)cc1	20216429	NAUWKJSESHOJJL-RMKNXTFCSA-N	196.253	2.834	0	50	AFAA	
C[C@]1(CO)[C@H]2CC[C@]1(C)C1=CCC=C12	257358831	WRSKCLDBYZFEMI-XQQFMLRXSA-N	190.286	2.671	0	50	AFAA	
CC(C)S[C@H]1CC(=O)CC[C@@H]1C	725363440	YNSYIWOXYWHBCC-WPRPVWTQSA-N	186.320	2.886	0	50	AFAA	
C1=C(c2c[nH]c3ccccc23)CCNC1	154399	CIRSPTXGPFAXRE-UHFFFAOYSA-N	198.269	2.545	0	50	AFAA	biogenic,in-vivo
Cc1ccc(F)cc1Br	164813	SFGFOJPGCOYQJK-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
CCOC(=O)C(C)(C)c1ccccc1	1651925	OFYSAFPKXXTYLU-UHFFFAOYSA-N	192.258	2.527	0	50	AFAA	in-vitro
Nc1cccc(Cl)c1C(F)(F)F	16158137	JYMNOYHOSWKVJU-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	
O=Cc1ccc([C@H]2CCCCO2)s1	20417688	APFLKYMBWVBWSD-SECBINFHSA-N	196.271	2.802	0	50	AFAA	in-vitro
C[C@@H]1CC(c2ccncc2)C[C@@H](C)O1	15782070	FUISWSBRNRFXKR-NXEZZACHSA-N	191.274	2.753	0	50	AFAA	
Cc1cccc([C@@H](O)C(F)(F)F)c1	39257985	MTCMVMYGHLVKTA-MRVPVSSYSA-N	190.164	2.591	0	50	AFAA	
C1=C[C@@H]2[C@@H]3C=C[C@H]3[C@@H]1[C@H]1CSC[C@H]21	230115758	ZTXBUXQLGMIXBD-PAUJSFGCSA-N	190.311	2.584	0	50	AFAA	
COc1ccc2sc(S)nc2c1	175230	JDPITNFDYXOKRM-UHFFFAOYSA-N	197.284	2.594	0	50	AFAA	in-vitro
CC(C)c1ccc([C@@H](C)N)cc1	2577188	UHAQMLODFYUKOM-SECBINFHSA-N	163.264	2.830	0	50	AFAA	in-vitro
CC[C@@H](C)Oc1ccc(C=O)cc1	5655293	XQCGUGAYXITWSF-SECBINFHSA-N	178.231	2.676	0	50	AFAA	
Cc1c(F)cc(S)cc1F	146734394	WEHNKCWHWUDWPR-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
COc1cc(F)cc(F)c1Cl	389828	MADYPAXFVCUWLS-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
O=C(c1ccc(Cl)cc1)C1CC1	404331	OPSFCTBBDIDFJM-UHFFFAOYSA-N	180.634	2.933	0	50	AFAA	in-vitro
COc1cc(Cl)ccc1C	1606265	RFZOGPABZLMDQW-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
ClC1(Cl)[C@@H]2C=CC=CC[C@H]21	1669192	LKESAMUKDSQRSS-RNFRBKRXSA-N	175.058	2.922	0	50	AFAA	
CCCCSc1ccc(O)cn1	223292924	WLEHDHIYYWUAHI-UHFFFAOYSA-N	183.276	2.679	0	50	AFAA	
CCCOc1cc(Cl)ccc1O	238257008	DYIVSBJFCUPNEJ-UHFFFAOYSA-N	186.638	2.834	0	50	AFAA	
C[C@H](O)c1ccc2ccccc2c1	1038915	AXRKCRWZRKETCK-VIFPVBQESA-N	172.227	2.893	0	50	AFAA	in-vitro
C[C@@H](O)c1ccc(C(F)(F)F)cc1	2579184	YMXIDIAEXNLCFT-ZCFIWIBFSA-N	190.164	2.759	0	50	AFAA	in-vitro
CC(C)(Sc1ccccc1)C(=O)O	3641689	UYGHXQNQIUVOES-UHFFFAOYSA-N	196.271	2.642	0	50	AFAA	in-vitro
Nc1c2c(nc3ccccc13)CCCC2	19014866	YLJREFDVOIBQDA-UHFFFAOYSA-N	198.269	2.696	0	50	AFAA	world
Cc1noc(-c2ccccc2Cl)n1	22610968	MCPVXAZQISPZJO-UHFFFAOYSA-N	194.621	2.698	0	50	AFAA	
O=Cc1ccc(-c2ccccc2)cc1O	35855053	PQPFIHPHEGDBQE-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
C[C@@H]1CC[C@@]23[C@@H](O)C=C[C@]2(C)CC[C@@H]13	71786343	SEJBLZONSIHCLJ-QNWJLWSRSA-N	192.302	2.750	0	50	AFAA	
CCCOc1cc(C)ccc1F	74934322	FEFLYMGNHMYIIA-UHFFFAOYSA-N	168.211	2.923	0	50	AFAA	in-vitro
CC[C@H]1CC[C@H](C)C1	1699416	PQXAPVOKLYINEI-YUMQZZPRSA-N	112.216	2.833	0	50	AFAA	
CCCCC(=O)Nc1cccc(O)c1	1756291	YUOQLSHROSKERF-UHFFFAOYSA-N	193.246	2.521	0	50	AFAA	in-vitro
CNc1ccc(F)cc1C(F)(F)F	36533413	XODKOADABUOLAE-UHFFFAOYSA-N	193.143	2.886	0	50	AFAA	in-vitro
COC1=N[C@]2(C)CC(C)=C(C)C[C@]12C	45027697	DGDVZTQQNOAZNK-VXGBXAGGSA-N	193.290	2.940	0	50	AFAA	
Cc1c(F)ccc(C=O)c1Cl	81991196	PGJRBNFHJDSMPA-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	
CCOc1ccc(C=O)c(Cl)c1	83225506	GJOPPYKPFJLRNE-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
Oc1cccc(-c2ccccc2O)c1	2012799	XKZQKPRCPNGNFR-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	
CCCCc1ccc(NC(C)=O)cc1	2565055	GDQKURDANTWHBA-UHFFFAOYSA-N	191.274	2.988	0	50	AFAA	in-vitro
CC1=CCC(C)(C)CCC12OCCO2	44143823	KWQPKARXRULCTP-UHFFFAOYSA-N	196.290	2.886	0	50	AFAA	
COC(=O)/C=C\[C@@H](C)c1ccccc1	205739951	QLBHXVMASFQECH-HSTULFTRSA-N	190.242	2.519	0	50	AFAA	
CCCCC/C=C\CCO	12358842	IFTBJDZSLBRRMC-SREVYHEPSA-N	142.242	2.505	0	50	AFAA	endogenous,in-man
CCCC/C=C\CCCCO	31333634	WYPQHXVMNVEVEB-WAYWQWQTSA-N	156.269	2.895	0	50	AFAA	in-vitro
COc1ccc2ccsc2c1	34111479	WGDVDMKNSDCNGB-UHFFFAOYSA-N	164.229	2.910	0	50	AFAA	in-vitro
CSc1ccccc1S	36533039	PXYKKASXRLFTDU-UHFFFAOYSA-N	156.275	2.697	0	50	AFAA	
Oc1cc(C(F)F)ccc1Cl	212786222	FGEOUYRLPPYHKB-UHFFFAOYSA-N	178.565	2.983	0	50	AFAA	
C=CC(=O)N[C@@H](C)[C@H]1CCC[C@H](C)C1	952884776	OHMDOFFNPXUCHX-DCAQKATOSA-N	195.306	2.503	0	50	AFAA	
Cc1ccc2[nH]c3c(c2c1)CCCC3=O	85497	ITWUGZSJDMBOPH-UHFFFAOYSA-N	199.253	2.995	0	50	AFAA	biogenic,in-vitro
CCOc1ccc(Cl)cc1	1693308	IXLSVQMYQRAMEW-UHFFFAOYSA-N	156.612	2.739	0	50	AFAA	
Cc1cc(N)c2cccc(Cl)c2n1	12445685	AUOKCARPGGOSDI-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
Oc1ccc2nc(Cl)ccc2c1	44185148	XANCOYIVTNZKOE-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
C[C@@H]1CC[C@]23[C@@H](O)C=C[C@]2(C)CC[C@@H]13	71786342	SEJBLZONSIHCLJ-MOLYVOAJSA-N	192.302	2.750	0	50	AFAA	
Fc1cccc(S)c1OC(F)F	263624467	QTSKGFRLXVMNKF-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
Cc1ccc(-c2nccn2C2CC2)o1	1875248440	QEQRGRXTESPDGS-UHFFFAOYSA-N	188.230	2.786	0	50	AFAA	
CNc1nc(-c2ccccc2)cs1	343091	QPHATFGERAPTTA-UHFFFAOYSA-N	190.271	2.852	0	50	AFAA	
CC1(C)OC[C@H](c2ccccc2)O1	399622	SFDXYHMRHIVYET-SNVBAGLBSA-N	178.231	2.511	0	50	AFAA	
COc1ccc2cc(OC)ccc2c1	404369	AHKDVDYNDXGFPP-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	in-vitro
C=Cc1cccc(Cl)c1	1561520	BOVQCIDBZXNFEJ-UHFFFAOYSA-N	138.597	2.983	0	50	AFAA	in-vitro
O=C1CCCC[C@H]1c1ccccc1	1589890	DRLVMOAWNVOSPE-NSHDSACASA-N	174.243	2.913	0	50	AFAA	
CC[C@H](O)[C@@H](C)c1ccccc1	3137123	ZAVUCMNPDULTMU-ONGXEEELSA-N	164.248	2.561	0	50	AFAA	
CC1=CCCCC1	57986567	CTMHWPIWNRWQEG-UHFFFAOYSA-N	96.173	2.507	0	50	AFAA	biogenic,in-vitro
CC(C)O[C@@H]1CC(=O)CCC1(C)C	725362488	SVIHYRLGDCYHQZ-SNVBAGLBSA-N	184.279	2.559	0	50	AFAA	
CCCCN1CCC(C)CC1	2171748	AXMCYIWXDKWDCL-UHFFFAOYSA-N	155.285	2.518	0	50	AFAA	in-vitro
O=C1O[C@@H]2CCCC[C@H]2C2=C1CCC2	4822801	HOBMHZLNVJLLAO-GXSJLCMTSA-N	192.258	2.583	0	50	AFAA	
CNc1ccc(Cl)cc1COC	15021244	OBIHRJJQQUFOLB-UHFFFAOYSA-N	185.654	2.528	0	50	AFAA	in-vitro
Cc1ccccc1[C@H](N)C(C)C	37466873	KTSORSWDZIRSHJ-LLVKDONJSA-N	163.264	2.651	0	50	AFAA	in-vitro
C/C=C1\CCCC[C@@H]1C[C@H](C)O	43762942	LMFOLYNYSCLXJH-YFYBEHMCSA-N	168.280	2.894	0	50	AFAA	
CCCc1ccc(CC(C)=O)cc1	82587819	JEUVKWCHYFXKON-UHFFFAOYSA-N	176.259	2.771	0	50	AFAA	
C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1	1590030	LPSXSORODABQKT-FIRGSJFUSA-N	136.238	2.833	0	50	AFAA	
CCC(C)(C)CC	1699535	AEXMKKGTQYQZCS-UHFFFAOYSA-N	100.205	2.833	0	50	AFAA	
CC(/C=C/c1cccs1)=C\C(=O)O	4471902	OMXHQPIRINPTBA-AOSYACOCSA-N	194.255	2.792	0	50	AFAA	
CCC[C@H](N)c1ccccc1C	37466892	CXIYSBUAZIOUNW-NSHDSACASA-N	163.264	2.795	0	50	AFAA	in-vitro
C[C@H]1CC(=O)Nc2ccc(Cl)cc21	238454973	ZIKBUVFYSCPEHB-LURJTMIESA-N	195.649	2.786	0	50	AFAA	
O=C(c1ccccn1)C1CCCCC1	507007	REJDKOCOTFKBQC-UHFFFAOYSA-N	189.258	2.845	0	50	AFAA	in-vitro
C[C@H]1CNCCc2ccc(Cl)cc21	6733300	XTTZERNUQAFMOF-QMMMGPOBSA-N	195.693	2.589	0	50	AFAA	fda
CC(C)[C@H]1CC[C@@H](C)C[C@@]1(C)O	25624188	DTSZTPPMUGNHKT-GMTAPVOTSA-N	170.296	2.830	0	50	AFAA	
N=C(Nc1ccccc1)c1cccnc1	31561586	MNHNNNQQPRPXDW-UHFFFAOYSA-N	197.241	2.519	0	50	AFAA	
Oc1cccc2cnc(Cl)cc12	95628658	BSLJLTVUTCQZLC-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
CCC(CC)N[C@H]1CCCC[C@H]1OC	228130	IEQCOANFCVABQA-NWDGAFQWSA-N	199.338	2.722	0	50	AFAA	
CC(=O)c1c(C)cc(C)cc1C	1081287	XWCIICLTKWRWCI-UHFFFAOYSA-N	162.232	2.814	0	50	AFAA	
COc1ccc(-c2ccccc2)c(N)c1	2527955	PBXBUVMSXRFGIX-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
Cc1cccc2c1CCCC2=O	4726699	ZYBCYRGGMARDQI-UHFFFAOYSA-N	160.216	2.514	0	50	AFAA	
CCC(=O)c1c(F)ccc(F)c1F	5226311	LEDVCRMPYBDECF-UHFFFAOYSA-N	188.148	2.697	0	50	AFAA	
Cc1nc2ccccc2c2c1C[C@@H](C)O2	247862	AASRIDAWFHRICD-MRVPVSSYSA-N	199.253	2.867	0	50	AFAA	biogenic
O=Cc1ccc2ccccc2c1	1644079	PJKVFARRVXDXAD-UHFFFAOYSA-N	156.184	2.652	0	50	AFAA	in-man,metabolite
CCCCC[C@@](C)(O)CC	2037295	JEWXYDDSLPIBBO-VIFPVBQESA-N	144.258	2.728	0	50	AFAA	
Fc1cccc(F)c1C(F)(F)F	2529887	NKKFHDNJRMWBFS-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
CC(C)[C@@H]1CC[C@@H](C)C[C@]1(C)O	4533121	DTSZTPPMUGNHKT-VWYCJHECSA-N	170.296	2.830	0	50	AFAA	
CCOc1ccc2cc[nH]c2c1	32164541	RPMWEGXHQSEPPH-UHFFFAOYSA-N	161.204	2.567	0	50	AFAA	in-vitro
CC1(C)CCNc2cc(F)ccc21	95635194	KTAVEICIDOECMM-UHFFFAOYSA-N	179.238	2.919	0	50	AFAA	
O=Cc1cccc(C(F)F)c1F	168135960	WTGBACTVTKTVOA-UHFFFAOYSA-N	174.121	2.576	0	50	AFAA	
FC(F)(F)c1c[nH]c2cccnc12	238564187	GKRYDJCIYBUYSO-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	
Cc1ccccc1C(=O)NC(C)(C)C	406728	SHVJWMYCHXFRMF-UHFFFAOYSA-N	191.274	2.523	0	50	AFAA	in-vitro
C[C@@H](O)c1ccc2ccccc2c1	1038916	AXRKCRWZRKETCK-SECBINFHSA-N	172.227	2.893	0	50	AFAA	in-vitro
Cc1cc(N)c(Cl)cc1Cl	1723254	IGSFOXNHUBLZHU-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
Cc1ccc(C[C@@H]2CCCNC2)cc1	2526859	DUOKGZWRUWUHQT-ZDUSSCGKSA-N	189.302	2.537	0	50	AFAA	in-vitro
Cn1c(C2CCCCC2)n[nH]c1=S	17957871	GEEGFTNWHBZPJG-UHFFFAOYSA-N	197.307	2.525	0	50	AFAA	in-vitro
Cc1ccc(Cl)c(Cl)n1	21981784	BRJDBTSPHZWCBU-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
S=c1ccc2ccccc2[nH]1	388109	KXZSVYHFYHTNBI-UHFFFAOYSA-N	161.229	2.897	0	50	AFAA	in-vitro
CCOc1ccc(C(=O)CC)cc1	1600495	XZJXCESWBMDSBO-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
Fc1cc(F)c2ncccc2c1	1722860	TWMLBTXFCAIQRJ-UHFFFAOYSA-N	165.142	2.513	0	50	AFAA	in-vitro
CCCCCC[C@H](O)C(C)C	2164186	OFIYMUXECPHIPZ-JTQLQIEISA-N	158.285	2.974	0	50	AFAA	
CCC/C=C1\OC(=O)C2=C1CCC=C2	2386261	IQVQXVFMNOFTMU-FLIBITNWSA-N	190.242	2.874	0	50	AFAA	biogenic,in-vitro
CC(/C=C/c1ccc(C)o1)=C\C(=O)O	4812096	HFJUOHSFXVJLLK-VSAQMIDASA-N	192.214	2.632	0	50	AFAA	
COc1ccc(C(=O)C(C)C)cc1C	11631532	QHPRKIGPJCLWAM-UHFFFAOYSA-N	192.258	2.842	0	50	AFAA	in-vitro
C[C@]12CSCC13CCC2CC3	43214815	OYFFWYIYVHZELM-HWOCKDDLSA-N	168.305	2.930	0	50	AFAA	
c1ccc2c(c1)C1[C@H]3C4C5[C@H]3C2[C@H]5[C@@H]14	253588710	PJIJKJXUQDQYDW-CYCSOMCKSA-N	180.250	2.619	0	50	AFAA	
CCCCCC[C@H](O)C(F)(F)F	2045666	INAIBHXNHIEDAM-ZETCQYMHSA-N	184.201	2.880	0	50	AFAA	in-vitro
Cc1c(F)cc(F)c(C)c1F	2525721	BCEDZJPANXVVPS-UHFFFAOYSA-N	160.138	2.721	0	50	AFAA	in-vitro
O=Cc1ccc2sccc2c1	2547786	QHHRWAPVYHRAJA-UHFFFAOYSA-N	162.213	2.714	0	50	AFAA	
COc1ccc2c(C)ccnc2c1	34123386	LVJHDVPCJRWNNZ-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	
CCOC(=O)C1[C@H]2CCCCCC[C@H]12	39284892	BBJMEKIKLYMPDH-UWVGGRQHSA-N	196.290	2.766	0	50	AFAA	
O=C(Cc1ccccn1)c1ccccc1	11535872	CMOXTMGJZNCXEI-UHFFFAOYSA-N	197.237	2.507	0	50	AFAA	
CC/C=C\CCCCOC(C)=O	14616890	NBYQSRDPBAVRDT-PLNGDYQASA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
CCCCC[C@H](O)[C@@H](C)CC	2164172	SWZLKUVKOMLFMU-UWVGGRQHSA-N	158.285	2.974	0	50	AFAA	in-vitro
Cc1cc(N)c(Cl)cc1C	82726243	CJZAXFZHDSZLRR-UHFFFAOYSA-N	155.628	2.539	0	50	AFAA	
CC(C)c1ccccc1C(=O)O	2038290	BANZVKGLDQDFDV-UHFFFAOYSA-N	164.204	2.508	0	50	AFAA	
Nc1nc(-c2ccccc2F)cs1	2582669	MYAAMOSMVGVCBY-UHFFFAOYSA-N	194.234	2.531	0	50	AFAA	in-vitro
Cc1nc(Cl)c2sccc2n1	32914935	OSAOHHSXWALXET-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
C[C@H](N)c1cccc(C(F)F)c1F	238429303	QDCZKSVDMXYQHR-YFKPBYRVSA-N	189.180	2.783	0	50	AFAA	
Fc1cc(F)c(Cl)c(F)c1	409369	HNUHTJBTOGQIHV-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	
CCCCSCC	1555231	XJIRSLHMKBUGMR-UHFFFAOYSA-N	118.245	2.540	0	50	AFAA	
CCCCCC(=O)OCCCC	1672954	RPRPDTXKGSIXMD-UHFFFAOYSA-N	172.268	2.910	0	50	AFAA	endogenous,in-man
CCn1c(=S)[nH]c2ccccc21	5686881	UAVKJJWZLWPSMK-UHFFFAOYSA-N	178.260	2.719	0	50	AFAA	in-vitro
Cc1c(CO)[nH]c2c(Cl)cccc12	47218687	SJQGCQXWFRBYIL-UHFFFAOYSA-N	195.649	2.622	0	50	AFAA	
Fc1cc(Cl)cc(F)c1F	137847260	MHKBAKZKAYPSFL-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	in-vitro
Cn1c(-c2ccccc2)cnc1Cl	258691093	ZBMXBOAYEFHRIO-UHFFFAOYSA-N	192.649	2.741	0	50	AFAA	
CCOC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C	119386	VIMXTGUGWLAOFZ-VHSXEESVSA-N	196.290	2.788	0	50	AFAA	biogenic,in-vitro
CC(C)(C)c1ccc(O)cc1	1666982	QHPQWRBYOIRBIT-UHFFFAOYSA-N	150.221	2.690	0	50	AFAA	endogenous,in-man
c1ccc2c(c1)NCCCS2	3888653	XSLBWZNMWUEVMS-UHFFFAOYSA-N	165.261	2.594	0	50	AFAA	
CSc1ccc(CNC(C)C)cc1	10436217	CPTPMCZGMGGZPJ-UHFFFAOYSA-N	195.331	2.907	0	50	AFAA	
NC[C@H](c1ccccc1)C1CCCC1	12375974	NHWNEYSOKMSPAK-CYBMUJFWSA-N	189.302	2.919	0	50	AFAA	in-vitro
CC1(C)CCC(C)(CO)CC1	222339265	JJKFTIOXFNDSOA-UHFFFAOYSA-N	156.269	2.585	0	50	AFAA	
Cc1ccccc1NC(C)(C)CCO	257373208	QNYAMNLTWVXKEX-UHFFFAOYSA-N	193.290	2.568	0	50	AFAA	
CC[C@@H](C)N[C@@H]1CCCc2[nH]ccc21	307287434	UQTMNMIHBCSPDE-BXKDBHETSA-N	192.306	2.780	0	50	AFAA	
O=C(Cc1ccncc1)c1ccccc1	343336	ACULMSXMKICJIS-UHFFFAOYSA-N	197.237	2.507	0	50	AFAA	
Cc1ccc(O)c(C(C)(C)C)c1	1085206	IKEHOXWJQXIQAG-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	in-vitro
CCCN[C@@H](C)Cc1ccccc1	2570842	SNPGTHLGFHVIDA-NSHDSACASA-N	177.291	2.617	0	50	AFAA	in-vitro
CC(C)(C)N(N=O)c1ccccc1	4113972	RYNVJEJSRDCKMF-UHFFFAOYSA-N	178.235	2.973	0	50	AFAA	
CCCCNCc1cccc(OC)c1	5973587	YWAIQZVYGOQBMO-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	in-vitro
Cc1cc(C)c(N=S=O)c(C)c1	6069700	RSDYOGLAAIPHRC-UHFFFAOYSA-N	181.260	2.640	0	50	AFAA	
CC[C@H](C)c1cccc(C=O)c1O	38457978	HQVNCBQLJJGAOO-QMMMGPOBSA-N	178.231	2.718	0	50	AFAA	
CC(C)(C#N)c1ccc(Cl)nc1	142264241	OLSZBCJEVUIQNV-UHFFFAOYSA-N	180.638	2.536	0	50	AFAA	
FC1(F)Oc2ccc(Cl)cc2O1	2540166	CVICEEPAFUYBJG-UHFFFAOYSA-N	192.548	2.662	0	50	AFAA	
COc1c(C)cccc1Cl	28278418	SFPLEZVLRMSLCX-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	
c1ccc(CC[C@H]2CCCNC2)cc1	29550591	OIBFPCCMZAPUMH-CYBMUJFWSA-N	189.302	2.619	0	50	AFAA	in-vitro
CSc1cccc2c1C(=O)CC2	43214701	HOGUTLVSENJJJP-UHFFFAOYSA-N	178.256	2.537	0	50	AFAA	
C=CC(=O)N[C@@H](C)[C@H]1CCC[C@@H](C)C1	952884779	OHMDOFFNPXUCHX-VWYCJHECSA-N	195.306	2.503	0	50	AFAA	
C=CC(=O)N[C@@H]1CCC[C@@H]1C(C)(C)C	1336681007	IIWOUYGGUKHQDO-VHSXEESVSA-N	195.306	2.503	0	50	AFAA	
CCCCCCC(C)=O	1672808	ZPVFWPFBNIEHGJ-UHFFFAOYSA-N	128.215	2.546	0	50	AFAA	endogenous,in-man
CC1(C)C=C[C@H]2C[C@]2(C)C(=O)C1	1711533	JUFBYDNAUULLOP-KWQFWETISA-N	164.248	2.568	0	50	AFAA	
FC(F)=C(F)OC(F)(F)F	4290222	BLTXWCKMNMYXEA-UHFFFAOYSA-N	166.020	2.558	0	50	AFAA	
CC(C)CCOc1cccc(C=O)c1	19094307	BTNXPSPSJDQCEA-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	in-vitro
Cc1c(N)cc(C(F)(F)F)cc1F	38537102	JYRUHDAZCPLTPT-UHFFFAOYSA-N	193.143	2.735	0	50	AFAA	
CCNc1cccc(C)c1F	300786362	XQGARJHAZIHUIE-UHFFFAOYSA-N	153.200	2.566	0	50	AFAA	in-vitro
Cc1ccc(Cl)cc1S	1575675	CKUHTPJQIPSKFS-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	in-vitro
CC(C)(C)[C@@H]1CCCC[C@@H]1O	1758751	DLTWBMHADAJAAZ-BDAKNGLRSA-N	156.269	2.584	0	50	AFAA	
Cc1nc(CC(C)C)sc1C	2510294	NSVPHVLZAKJSGV-UHFFFAOYSA-N	169.293	2.958	0	50	AFAA	
Clc1ccc2c(c1)NCCS2	4219230	MQJYQSKAJAUCJD-UHFFFAOYSA-N	185.679	2.858	0	50	AFAA	in-vitro
CCCCCC1=NCCS1	5523903	PIMCGAKUCICUDA-UHFFFAOYSA-N	157.282	2.712	0	50	AFAA	
CC(C)NCCCc1ccccc1	10120828	AGDHSWAZTKYTNX-UHFFFAOYSA-N	177.291	2.617	0	50	AFAA	
Clc1ccccc1-n1cccn1	35728252	AYXHPCKZSBQLEE-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
CCC[C@@H](C)Oc1cc(F)ccc1N	95217909	CQSPAZIVKBYORP-MRVPVSSYSA-N	197.253	2.975	0	50	AFAA	
C[C@@]12[C@H]3[C@@H]4CC[C@@H]5[C@H]3[C@@]1(C)[C@H]5[C@@H]42	253595645	GVVGLLGORXOTIX-DRELSCCUSA-N	160.260	2.544	0	50	AFAA	
Cc1c(C(=O)O)oc2ccc(F)cc12	2705481	GMIDGDXRCTUPNM-UHFFFAOYSA-N	194.161	2.579	0	50	AFAA	in-vitro
COc1cc2c(cc1C)CCCC2=O	38416420	MTNAPFXYKUBHPV-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	in-vitro
CNc1ccccc1OC(F)(F)F	167157	VMEUCSINSIZDPO-UHFFFAOYSA-N	191.152	2.627	0	50	AFAA	in-vitro
COc1cccc2ccc(C)nc12	399224	OQXVXPBDSJQYRR-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	in-vitro
O=C(O)c1cc2ccc(Cl)cc2[nH]1	2386971	BKPSJOSKWKTWAG-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC[C@H](C)NCc1ccccc1C	8326786	GBGHSGWPPGNEAQ-NSHDSACASA-N	177.291	2.883	0	50	AFAA	in-vitro
CCCNc1cc(OC)cc(OC)c1	19909711	PVKIAJWNUKUWMJ-UHFFFAOYSA-N	195.262	2.526	0	50	AFAA	
CCOc1ccc(SC)cc1	39434861	ATNWTYVWEKJQTK-UHFFFAOYSA-N	168.261	2.807	0	50	AFAA	
Clc1nc(Cl)c2occc2n1	40448731	OTFDNOQBJWBJJM-UHFFFAOYSA-N	189.001	2.530	0	50	AFAA	in-vitro
CC1=CCC[C@H]2C[C@@]12C	71785519	YGZPVOZQYHWJLE-IUCAKERBSA-N	122.211	2.753	0	50	AFAA	
CCC(=O)OCCCc1ccccc1	1687392	GTNCESCYZPMXCJ-UHFFFAOYSA-N	192.258	2.572	0	50	AFAA	endogenous,in-man
CC[C@H]1CC[C@@H](C)C1	1699414	PQXAPVOKLYINEI-SFYZADRCSA-N	112.216	2.833	0	50	AFAA	
CC1CCN(C(=O)OC(C)(C)C)CC1	2527153	OXSSNJRGXRJNPX-UHFFFAOYSA-N	199.294	2.653	0	50	AFAA	
Nc1c(Cl)cccc1C(F)(F)F	2564419	OTRRSPQJZRCMDA-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	
C[C@H](CC(=O)O)C1CCCCC1	6176154	CDPQZLVBRUMMRQ-MRVPVSSYSA-N	170.252	2.678	0	50	AFAA	in-vitro
Cc1ccc(C)c(S)c1	19230164	NHAUBUMQRJWWAT-UHFFFAOYSA-N	138.235	2.592	0	50	AFAA	in-vitro
CCOC1=NCC2(CCCCC2)C1	71792206	HSTLRVBLRFAFRZ-UHFFFAOYSA-N	181.279	2.776	0	50	AFAA	
O[C@H](c1ccc(Cl)cc1)C(F)F	83137883	JGZVFDXSUANZDW-SSDOTTSWSA-N	192.592	2.639	0	50	AFAA	
CC(C)(C)COc1ccc(C=O)cc1	163831782	IWSDOZWCBWRXEV-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	
CC=C(CC)CC	1699529	XMYFZAWUNVHVGI-UHFFFAOYSA-N	98.189	2.753	0	50	AFAA	
CC1(C)CC(O)CC(C)(C)C1	1841118	PIQXIIHPQBQVTP-UHFFFAOYSA-N	156.269	2.584	0	50	AFAA	
Clc1ccccc1CNC1CC1	4657626	GCJYLAWVUWEHLW-UHFFFAOYSA-N	181.666	2.592	0	50	AFAA	in-vitro
COc1ccc(C=O)cc1C(C)C	14986285	FLUXMXNLUOSZPT-UHFFFAOYSA-N	178.231	2.631	0	50	AFAA	in-vitro
Fc1ccc2nc(Cl)oc2c1	34356240	SABSNTHFVVOJMX-UHFFFAOYSA-N	171.558	2.620	0	50	AFAA	in-vitro
CC(=O)SCC[Si](C)(C)C	195914361	YMGQTYUZRDJXKB-UHFFFAOYSA-N	176.357	2.604	0	50	AFAA	in-vitro
Fc1cc(OC(F)F)ccc1S	263625044	WGFFGZNYQKUUAQ-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
O=C(O)c1csc2ccccc12	158707	DRBLTQNCQJXSNU-UHFFFAOYSA-N	178.212	2.600	0	50	AFAA	in-vitro
Cc1ccc(NC(=O)C(C)C)c(C)c1	362999	XNSTVYRBUMVOAP-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
CC(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1	1081414	OIVWFAFCHQDCCG-SCZZXKLOSA-N	184.279	2.764	0	50	AFAA	
NNc1ccc(-c2ccccc2)cc1	1504060	UQPKIBHPQJMLMI-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	in-vitro
CCOc1ccccc1Cl	1693307	IRYSAAMKXPLGAM-UHFFFAOYSA-N	156.612	2.739	0	50	AFAA	in-vitro
CCCCCC(=O)OCc1ccco1	2557904	IBIDUABZZSJJNF-UHFFFAOYSA-N	196.246	2.903	0	50	AFAA	
O=Cc1ccc2ncccc2c1Cl	64034231	YGJBHHLOSCPCTK-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
Fc1ccc2c(c1Cl)NCCC2	168408196	DEDASJIPLOIEMG-UHFFFAOYSA-N	185.629	2.837	0	50	AFAA	
C=CC(=O)Nc1cccc(C(F)F)c1	306861178	FJVJKTSDIJNKOH-UHFFFAOYSA-N	197.184	2.749	0	50	AFAA	
Oc1ccc(Cc2ccccc2)cc1	1586387	HJSPWKGEPDZNLK-UHFFFAOYSA-N	184.238	2.983	0	50	AFAA	in-vitro
O=C(c1cccc(F)c1)C(F)(F)F	1601803	NQSPTMFCJGKOQJ-UHFFFAOYSA-N	192.111	2.571	0	50	AFAA	
ClC1(Cl)[C@H]2C=CC=CC[C@@H]21	1669195	LKESAMUKDSQRSS-BQBZGAKWSA-N	175.058	2.922	0	50	AFAA	
C1=CCCC=CCC1	1690028	VYXHVRARDIDEHS-UHFFFAOYSA-N	108.184	2.673	0	50	AFAA	in-vitro
CC[C@H](C)COC(=O)[C@H](C)CC	2038280	PVYFCGRBIREQLL-DTWKUNHWSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
c1ccc2c([C@@H]3CCCN3)c[nH]c2c1	2038421	MAVAXPFTVGSHTB-LBPRGKRZSA-N	186.258	2.592	0	50	AFAA	
NCCCCCCOc1ccccc1	70622017	DCAYAQYLHBHPAS-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	
CN1C[C@@]23CC=CC[C@]2(CCCC3)C1	101037131	UNENWFCCCMUXDX-STQMWFEESA-N	191.318	2.829	0	50	AFAA	
CCC[C@@H](O)C1CCCCC1	2162301	MTUCYAOJXPTLHZ-SNVBAGLBSA-N	156.269	2.728	0	50	AFAA	
Fc1cccc([C@@H]2CCCCN2)c1	2577402	YTYUBQPJRNWHGE-NSHDSACASA-N	179.238	2.640	0	50	AFAA	in-vitro
Cc1cccc(Cc2c[nH]cn2)c1C	5116305	RHDJRPPFURBGLQ-UHFFFAOYSA-N	186.258	2.617	0	50	AFAA	world
C1CC[C@]23[C@H]4[C@H]2CCC[C@]43C1	101044069	OYYRPJVMHQFXKK-LMLFDSFASA-N	148.249	2.977	0	50	AFAA	
Cc1c(F)c(F)cc2cc[nH]c12	253401339	MSPLDOXDLNHGBM-UHFFFAOYSA-N	167.158	2.755	0	50	AFAA	
Cc1cc2occc(=O)c2cc1Cl	57735	UQXYHMICNLSDMN-UHFFFAOYSA-N	194.617	2.755	0	50	AFAA	biogenic,in-vitro
Cc1snnc1-c1ccccc1	162153	JRIBFXXOLIOOTM-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	in-vitro
Clc1ccc2ncsc2c1	1605362	AIBQGOMAISTKSR-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
c1ccc([C@@H]2CCCCN2)cc1	2562431	WGIAUTGOUJDVEI-NSHDSACASA-N	161.248	2.501	0	50	AFAA	in-vitro
Cc1c(F)c(F)cc(F)c1F	406985	POMGTQLCZJZYAM-UHFFFAOYSA-N	164.101	2.551	0	50	AFAA	
C=Cc1ccc(C)cc1C	1690997	OEVVKKAVYQFQNV-UHFFFAOYSA-N	132.206	2.946	0	50	AFAA	in-vitro
c1ccc2c([C@H]3CCCN3)c[nH]c2c1	2038420	MAVAXPFTVGSHTB-GFCCVEGCSA-N	186.258	2.592	0	50	AFAA	
Cc1csc2nc(Cl)ncc12	35270034	MPEUVNBNQLDAON-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
CCNc1ccc(N=O)cc1C	71772986	SEQQHKMUYVLDLJ-UHFFFAOYSA-N	164.208	2.825	0	50	AFAA	
CC(C)Oc1ccc(Cl)c(O)c1	95710788	GCNXSWJKGRGPII-UHFFFAOYSA-N	186.638	2.833	0	50	AFAA	
CC(C)(O)Cc1ccc(Cl)cc1	266236	WAAJRPRSQXYYAA-UHFFFAOYSA-N	184.666	2.653	0	50	AFAA	
C/C=C(/C)C(C)C	1699525	PPBWEVVDSRKEIK-ALCCZGGFSA-N	98.189	2.609	0	50	AFAA	in-vitro
Cc1cc(-c2ccc(F)cc2)[nH]n1	2521047	ZKAGCTBURDRJKH-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	
CC(C)Oc1cccc(S)c1	4267208	CBGJTIYHMKYCMR-UHFFFAOYSA-N	168.261	2.763	0	50	AFAA	
Clc1cccc(CNC2CC2)c1	16398829	VALINFAZSMPKJJ-UHFFFAOYSA-N	181.666	2.592	0	50	AFAA	in-vitro
O=Cc1cc(F)c(Cl)c(Cl)c1	36532748	BTJOKRSEWSGLSI-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
CCC(=O)Nc1cccc(Cl)c1	409518	LNXSTOYGBVLUGY-UHFFFAOYSA-N	183.638	2.689	0	50	AFAA	
O=Cc1ccc(-c2ccncc2)cc1	2583844	MBJXDIYHLGBQOT-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
CCCc1nccn2c(C)ccc12	110446232	ZZRPJOQQMVCWKS-UHFFFAOYSA-N	174.247	2.595	0	50	AFAA	
C=CC(=O)N[C@H]1CCCC[C@H]1C(C)C	126031639	BUSYAXGVLVXIGH-QWRGUYRKSA-N	195.306	2.503	0	50	AFAA	
CC(C)C[C@@](C)(O)c1ccccc1N	147286308	VIPRCXZSMIWMGB-GFCCVEGCSA-N	193.290	2.522	0	50	AFAA	
CC/C=C1\OC(=O)c2ccccc21	156636	NGSZDVVHIGAMOJ-YHYXMXQVSA-N	174.199	2.608	0	50	AFAA	in-vitro
Clc1nc(-c2ccccc2)ns1	1604615	FJDVOZDQWUMILL-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	in-vitro
CCCCCCC(=O)OCC	1648312	TVQGDYNRXLTQAP-UHFFFAOYSA-N	158.241	2.520	0	50	AFAA	endogenous,in-man
OCCCCC1CCCCC1	1677105	NZEBWPHHIQAVOH-UHFFFAOYSA-N	156.269	2.729	0	50	AFAA	
CCCCc1ccc(N)c(C)c1	2556485	JTXOXRXZCAMPHL-UHFFFAOYSA-N	163.264	2.920	0	50	AFAA	in-vitro
c1coc([C@@H]2NCCc3ccccc32)c1	19375434	NTXMEXFAECISTB-CYBMUJFWSA-N	199.253	2.515	0	50	AFAA	biogenic,in-vitro
Cc1n[nH]cc1-c1cc(F)cc(F)c1	725271677	JRRABFRCZWPIKS-UHFFFAOYSA-N	194.184	2.663	0	50	AFAA	
C/C=C/CC(C)C	1699399	GHBKCPRDHLITSE-SNAWJCMRSA-N	98.189	2.609	0	50	AFAA	
O=Cc1c(O)cc(Cl)cc1Cl	2566019	XFYKHXQQNRESHU-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CC1=C[C@H]2[C@@H](CC1)C2(C)C	60194474	IBVJWOMJGCHRRW-BDAKNGLRSA-N	136.238	2.999	0	50	AFAA	biogenic,in-man
Brc1cccc2cnoc12	71790838	VPBZAQSRLLWRSX-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
C1=C\C/C=C\C/C=C\C/1	100940868	CDCDYENGTKUCSR-UAOXYDSYSA-N	120.195	2.839	0	50	AFAA	
C[Si](C)(C)[C@@H](CO)c1ccccc1	195836044	CRJTTYGVPSXCRZ-NSHDSACASA-N	194.350	2.640	0	50	AFAA	
Oc1cccc2ccc(Cl)nc12	235879	HNUFDBQIXGQAEX-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
Clc1nccnc1-c1ccccc1	343464	CAPLTXKTKMPKED-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	
CCCCOc1ccc(C=O)cc1	1603205	XHWMNHADTZZHGI-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
C[C@@H]1Nc2ccccc2[C@H]1C	1691001	NNPSOAOENINXMR-YUMQZZPRSA-N	147.221	2.604	0	50	AFAA	
C/C=C/C(C)(C)C	1699527	BIDIHFPLDRSAMB-AATRIKPKSA-N	98.189	2.609	0	50	AFAA	
C[C@H](O)[C@H](C)C1CCCCC1	3132837	PDNDYBJRFPLDPP-IUCAKERBSA-N	156.269	2.584	0	50	AFAA	
O=Cc1cccnc1-c1ccsc1	3884528	HAUWSNYPEZPXNX-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	
CC(=O)c1cccc2ccc(O)cc12	5495802	LFMMPQXQTVJWTB-UHFFFAOYSA-N	186.210	2.748	0	50	AFAA	
C[C@H](CCc1ccccc1)CC(=O)O	20259960	PLKOKNXTRCQIJG-SNVBAGLBSA-N	192.258	2.730	0	50	AFAA	in-vitro
C[Si](C)(C)C1=CC=CC1	169744155	VHTUUTHYXRLKLY-UHFFFAOYSA-N	138.286	2.750	0	50	AFAA	
CC(C)[C@H]1CC[C@@](C)(C(=O)O)C1	1684564	IBDVYGIGYPWWBX-WCBMZHEXSA-N	170.252	2.533	0	50	AFAA	
CCCc1ccsc1	2512480	QZNFRMXKQCIPQY-UHFFFAOYSA-N	126.224	2.701	0	50	AFAA	in-vitro
Clc1cccc(C2CCNCC2)c1	2577352	XCXYPQUVIZEIMX-UHFFFAOYSA-N	195.693	2.807	0	50	AFAA	in-vitro
O=Cc1cccc(C(F)(F)F)c1F	4264747	XDMZVNQKVMTCSP-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
FC(F)(F)c1ccc2[nH]ncc2c1	14985614	WBHMPANPIGWXQV-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
O[C@@H]1C=C(c2ccccc2)CCC1	33505979	ATRDVZTVELRNIP-LBPRGKRZSA-N	174.243	2.615	0	50	AFAA	
COc1cccc2sccc12	39255786	YPOBRGLUEDOCKJ-UHFFFAOYSA-N	164.229	2.910	0	50	AFAA	
O[C@@H]1CC[C@]23CCCC[C@@]2(CC3)C1	247850054	GKVCHKMWBWGAAV-GRYCIOLGSA-N	180.291	2.872	0	50	AFAA	
O[C@@]1(C2CC2)C=CC=CCCCC1	254740588	WNRIFQNRFVZSPN-LBPRGKRZSA-N	178.275	2.814	0	50	AFAA	
Cc1cc(F)ccc1Cl	407095	NIOGDCDTKPQEAT-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
N[C@H]1CCCC[C@@H]1c1ccccc1	3602481	KLJIPLWGNJQJRM-NEPJUHHUSA-N	175.275	2.672	0	50	AFAA	in-vitro
Cc1cc(C(C)C)ccc1C(=O)O	144721403	BKDBWHLVQZFSEJ-UHFFFAOYSA-N	178.231	2.817	0	50	AFAA	
Cc1ccc(NC(=O)C(C)C)cc1C	73742	LJHABJWMMWAESL-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
CCOP(OCC)c1ccccc1	388298	RVDJLKVICMLVJQ-UHFFFAOYSA-N	198.202	2.697	0	50	AFAA	
C1CCC(CC2CCNCC2)CC1	1702063	ZDYLEXHUSVXJPP-UHFFFAOYSA-N	181.323	2.956	0	50	AFAA	
CCCCc1ccccc1N	1841091	HDVUPIFFKAHPJY-UHFFFAOYSA-N	149.237	2.611	0	50	AFAA	in-vitro
CCc1ccc(Cl)cc1	1845935	GPOFSFLJOIAMSA-UHFFFAOYSA-N	140.613	2.902	0	50	AFAA	in-vitro
CCCC[C@@H]1CCCCCN1	3734918	GSLRTQOKVFSYHT-SNVBAGLBSA-N	155.285	2.709	0	50	AFAA	in-vitro
CNCCC12CC3CC(CC(C3)C1)C2	5700540	QPHKFMOPPHRCKW-UHFFFAOYSA-N	193.334	2.812	0	50	AFAA	in-vitro
CCC(CC)[C@@H]1CCCCCN1	3734998	MKNCRONSZUFJNA-NSHDSACASA-N	169.312	2.955	0	50	AFAA	in-vitro
CCOc1c(C)cccc1C	5863011	HCEKYXXNVJXAIF-UHFFFAOYSA-N	150.221	2.702	0	50	AFAA	
Cc1cc(Nc2ccccc2)ncn1	11902752	LFAPLZCIFBMIAR-UHFFFAOYSA-N	185.230	2.529	0	50	AFAA	
Cc1ccc(C(=O)C(F)(F)F)s1	15442251	QJVZFJXCNHKJBW-UHFFFAOYSA-N	194.177	2.802	0	50	AFAA	
COc1ccc2c(Cl)nccc2c1	36257970	UTZJYSXOFHCSGZ-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
Fc1ccnc(Cl)c1C(F)(F)F	67802787	GAWLMPJOUJYZSV-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
NCc1cccc(Cl)c1C(F)F	213580215	KYULKXBITZCGGF-UHFFFAOYSA-N	191.608	2.736	0	50	AFAA	
COc1ccc2nccc(C)c2c1	394923	MBVGYFIYXWVPQY-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	biogenic,in-vitro
COC(=O)Nc1c(C)cccc1Cl	397370	YZFXQQMRNAOAIO-UHFFFAOYSA-N	199.637	2.827	0	50	AFAA	
CCC(=O)O[C@@H](C)c1ccccc1	409238	WCIQNYOXLZQQMU-VIFPVBQESA-N	178.231	2.701	0	50	AFAA	endogenous,in-man
Fc1ccc(OC(F)(F)F)cc1	1847536	JULMJGDXANEQDP-UHFFFAOYSA-N	180.100	2.724	0	50	AFAA	in-vitro
CCCC[n+]1c(C)cc(C)cc1C	5310291	ZNZQGSRTQJPQGJ-UHFFFAOYSA-N	178.299	2.699	0	50	AFAA	
CNc1cccc(C(F)(F)F)c1	16125753	SRTKIHVQZYXHHJ-UHFFFAOYSA-N	175.153	2.747	0	50	AFAA	
CC(C)COc1ncccc1Cl	95495952	UZSATVIEYIFACJ-UHFFFAOYSA-N	185.654	2.770	0	50	AFAA	
C[C@H](C(=O)O)[C@H]1CCC[C@@H](C)C1	149158747	BGPAVAOBLHLBRB-VGMNWLOBSA-N	170.252	2.533	0	50	AFAA	
CCC[C@@](C)(O)c1ccccc1	1622089	YBQOTTAEVBHNEJ-LLVKDONJSA-N	164.248	2.694	0	50	AFAA	
Oc1ccccc1Oc1ccccn1	33506312	XWBHCJMXMDVYLP-UHFFFAOYSA-N	187.198	2.580	0	50	AFAA	in-vitro
CCCC[C@H](CC(C)C)C(=O)O	40377665	FDSHZORMVSUDBC-SECBINFHSA-N	172.268	2.924	0	50	AFAA	
C1=C[C@H]2C[C@H]2CCCC1	96328975	DFBZILPYKSEQDY-DTWKUNHWSA-N	122.211	2.753	0	50	AFAA	
CCC(C)(Cl)CC	2242614	SGWJUIFOPCZXMR-UHFFFAOYSA-N	120.623	2.804	0	50	AFAA	
S=c1[nH]c2cccc3c2n1CCC3	11735005	UYIQANWTSFCHCB-UHFFFAOYSA-N	190.271	2.645	0	50	AFAA	
CCCc1ccc(O)c(C(C)=O)c1	34101813	QLTTUEFVOAUBSH-UHFFFAOYSA-N	178.231	2.547	0	50	AFAA	in-vitro
CC(=O)c1nc(Cl)ccc1Cl	199542432	NTDFYBQMWYPYNR-UHFFFAOYSA-N	190.029	2.591	0	50	AFAA	
CCOC(=O)Oc1cccc(C)c1	395085	YNTYEWWIAUAOIU-UHFFFAOYSA-N	180.203	2.530	0	50	AFAA	
COc1ccc2ccccc2c1	967412	LUZDYPLAQQGJEA-UHFFFAOYSA-N	158.200	2.848	0	50	AFAA	endogenous,in-man
CCOc1cc(C)cc(OCC)c1	2557918	RNYKRGLNCZIPHR-UHFFFAOYSA-N	180.247	2.792	0	50	AFAA	
CCCCc1nc2ccccc2[nH]1	2713312	HITWHALOZBMLHY-UHFFFAOYSA-N	174.247	2.906	0	50	AFAA	endogenous,in-man
CCC[C@@H](N)c1cccs1	4383807	TZMMVAUKJDWTAK-SSDOTTSWSA-N	155.266	2.548	0	50	AFAA	in-vitro
CCCCCC[C@H]1OC(=O)C[C@H]1C	5820491	XNRLAEXLQFIKEY-NXEZZACHSA-N	184.279	2.908	0	50	AFAA	endogenous,in-man
CC[C@H](C)C[C@H](C)/C=C/C(=O)O	34599244	PGTUICKKILVNFW-VFPASMGPSA-N	170.252	2.700	0	50	AFAA	
c1ccc(Cc2cccnc2)cc1	1051780	UUCLVSDUMKMBSM-UHFFFAOYSA-N	169.227	2.672	0	50	AFAA	in-vitro
Cc1ccc2c(c1)C(=O)CCC2	4789643	GGMYZZBVIWUXEC-UHFFFAOYSA-N	160.216	2.514	0	50	AFAA	
NCc1c(F)ccc(Cl)c1Cl	12359211	DQKOSZMSZGNUDK-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	
CCC[C@@H](N)c1cc(F)cc(F)c1	41203008	GBBJPRXGGARYPF-SNVBAGLBSA-N	185.217	2.765	0	50	AFAA	
Clc1n[nH]c(C2CCCCC2)n1	61714958	RCKMPTBYTKIOLY-UHFFFAOYSA-N	185.658	2.506	0	50	AFAA	
c1cncc(-c2nccn2C2CCC2)c1	1875247015	WAYQCMZZLLXOOH-UHFFFAOYSA-N	199.257	2.670	0	50	AFAA	
CCCCC1CCC(N)CC1	1697739	PZNZCCLRGXLYJI-UHFFFAOYSA-N	155.285	2.694	0	50	AFAA	in-vitro
C1=C(CCNCC2CC2)CCCC1	2132396	DHRJFLBQNLJEIM-UHFFFAOYSA-N	179.307	2.877	0	50	AFAA	in-vitro
O=Cc1ccc(-c2cccnc2)cc1	2382453	NXZUVHZZIZHEOP-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
O=Cc1ccc(F)c2ccccc12	2581179	LZUCGZVKZDBILP-UHFFFAOYSA-N	174.174	2.791	0	50	AFAA	in-vitro
c1ccc2[nH]c([C@@H]3CCCN3)cc2c1	2582596	OMBLRQAOBHNNED-NSHDSACASA-N	186.258	2.592	0	50	AFAA	in-vitro
CC1=N[C@@H](CC(C)C)S[C@H]1C	21999678	FDOISHJOXPONIV-DTWKUNHWSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
Cc1cc(-c2ccccn2)cc(C)n1	22339809	NNOGVLOFSVCMBY-UHFFFAOYSA-N	184.242	2.760	0	50	AFAA	
Cc1cnc(C)c(C)c1Cl	34247060	ZAUDMWUHIFBOES-UHFFFAOYSA-N	155.628	2.660	0	50	AFAA	
Fc1nccc(Cl)c1C(F)(F)F	238600239	QTQHPNDEMODJMF-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
O=C(O)c1cccc([C@H]2CC2(F)F)c1	258058650	KONANCUVFMFIFD-MRVPVSSYSA-N	198.168	2.507	0	50	AFAA	
CCC[C@@H](N)C1(O)CCCCCCC1	958528651	RSMIYBNMKCGGKQ-LLVKDONJSA-N	199.338	2.589	0	50	AFAA	
Cc1ccc(-c2ccc(C)cn2)nc1	403335	PTRATZCAGVBFIQ-UHFFFAOYSA-N	184.242	2.760	0	50	AFAA	investigational
Clc1nccc2sccc12	2386297	VFPFMOXMHVQFNR-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
COc1ccc(OC(F)(F)F)cc1	2559048	NOAFZIOGGDPYKK-UHFFFAOYSA-N	192.136	2.594	0	50	AFAA	in-vitro
CCC[C@@](C)(O)Cc1ccccc1	3075582	MJHGBEOFMCDYKW-GFCCVEGCSA-N	178.275	2.780	0	50	AFAA	
Brc1cncc(C2CC2)c1	51951678	SZQYSKHKTIIDKN-UHFFFAOYSA-N	198.063	2.722	0	50	AFAA	in-vitro
Cc1cc(Cl)cc(C=O)c1F	75914819	WKQGVZFGQLTNDJ-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	
CC1=CCN(C(=O)OC(C)(C)C)CC1	96372391	UPUZWYFQRARJNC-UHFFFAOYSA-N	197.278	2.574	0	50	AFAA	in-vitro
FC1(F)C[C@H]1c1ccc(Cl)nc1	169799037	JCCJEEPAZPOKLV-LURJTMIESA-N	189.592	2.858	0	50	AFAA	
NCC1(c2ccc3ccccc3c2)CC1	257896156	YADRRSACJDVQRA-UHFFFAOYSA-N	197.281	2.830	0	50	AFAA	
Fc1cccc(Br)c1F	389656	RKWWASUTWAFKHA-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	in-vitro
CCOC(=O)CCC1CCCCC1	405277	NRVPMFHPHGBQLP-UHFFFAOYSA-N	184.279	2.910	0	50	AFAA	endogenous,in-man
CC(=O)OC1CCCCCCC1	4577181	VBSHAXJPLHCYTH-UHFFFAOYSA-N	170.252	2.662	0	50	AFAA	
O=Cc1cc(Cl)c(F)c(Cl)c1	36532722	HQMAHFRNJCBIGV-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
c1cncc(-c2ccc3cn[nH]c3c2)c1	64033491	LBFQCQQOSUESGH-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
CCCCCC(F)(F)C(=O)OCC	66318986	ILSMEABDTQHHHD-UHFFFAOYSA-N	194.221	2.765	0	50	AFAA	
CC1(C)COC([C@@H]2CC=CCC2)OC1	391420	IEWLTTPQHZXXHU-SNVBAGLBSA-N	196.290	2.742	0	50	AFAA	
COc1ccc(Cl)cc1C	403511	VDYDAUQHTVCCBX-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
CC(C)[C@H]1CC[C@]2(C)OC(=O)C=C[C@H]12	71786219	MLLDOOXUYGNYNJ-FOGDFJRCSA-N	194.274	2.540	0	50	AFAA	
CC(C)CSc1ccc(O)cn1	115708637	KNHJTTQHXRDTNK-UHFFFAOYSA-N	183.276	2.535	0	50	AFAA	
FC(F)c1cc2cccnc2[nH]1	206018761	CSQUQRRHDBLZMH-UHFFFAOYSA-N	168.146	2.501	0	50	AFAA	
CC(C)OCc1ccccc1	1599041	NTUCQKRAQSWLOP-UHFFFAOYSA-N	150.221	2.612	0	50	AFAA	
CCCCOc1ccccc1C=O	1695444	FSMCOBJDZVRWIZ-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
CC(C)Cc1ccc([C@H](C)N)cc1	3705369	OLAOEFIPECGPEM-JTQLQIEISA-N	177.291	2.905	0	50	AFAA	in-vitro
FC(F)(F)c1cnc2[nH]ccc2c1	22995854	KHAGHXUTEFDDOD-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
C[C@@H](CN)Cc1cccc2ccccc12	29865990	LKMDBJJBQCVRCG-LLVKDONJSA-N	199.297	2.977	0	50	AFAA	in-vitro
Cc1sc2ccccc2c1C(=O)O	34617294	AFUYTLSLJWHYSV-UHFFFAOYSA-N	192.239	2.908	0	50	AFAA	in-vitro
CCCCCOc1cccc(O)c1	34628468	IOOCVIRRKFNHEL-UHFFFAOYSA-N	180.247	2.961	0	50	AFAA	
C1=CCC[C@H]2C[C@@H]2CC1	71785305	YWIJRSGCJZLJNV-IUCAKERBSA-N	122.211	2.753	0	50	AFAA	
O=Cc1cccc(CC2CCC2)c1	259672896	IQIDMSPWOJQROV-UHFFFAOYSA-N	174.243	2.842	0	50	AFAA	in-vitro
Cc1cccc(C(=O)NC(C)(C)C)c1	579313	NXWCMTQWZWYTCT-UHFFFAOYSA-N	191.274	2.523	0	50	AFAA	in-vitro
Cc1cc(Cl)nc2[nH]ccc12	12649337	BESFXGAXPPSDAD-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
c1csc(CC[C@@H]2CCCCN2)c1	19088969	CSBHETWWOASIHR-JTQLQIEISA-N	195.331	2.823	0	50	AFAA	in-vitro
Clc1cccc(-c2ccccn2)n1	35653880	XRCUTZKABNKOEY-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
CC[C@H](C)N[C@H]1CCCC[C@H]1C	238854557	OIZHKVFLWCNMPM-VWYCJHECSA-N	169.312	2.953	0	50	AFAA	
CCCCC[C@](C)(O)CC	1587688	JEWXYDDSLPIBBO-SECBINFHSA-N	144.258	2.728	0	50	AFAA	
CC(C)CC(=O)c1ccccc1	1697410	HEOVGVNITGAUKL-UHFFFAOYSA-N	162.232	2.915	0	50	AFAA	
CC[C@H]1CCc2ccccc2C1=O	4530511	FTXPVDXMMIPDMC-VIFPVBQESA-N	174.243	2.842	0	50	AFAA	
Clc1ccc2c(c1)NCCC2	8699731	WVEIRFXVLXAKLS-UHFFFAOYSA-N	167.639	2.698	0	50	AFAA	in-vitro
Nc1ccc(F)c(Cl)c1Cl	16159441	FBJNROHMXNXQBQ-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
CC1(C)C=CC(Br)=C1	71786672	NWYLVVVVPMXHQL-UHFFFAOYSA-N	173.053	2.861	0	50	AFAA	
CC(C)CO[C@H]1CC(=O)CCC1(C)C	725359744	FEIOMPQTRQFQHY-NSHDSACASA-N	198.306	2.807	0	50	AFAA	
CCC[C@H]1C=CCC1	2009879	RBEROAUIKMEYDR-QMMMGPOBSA-N	110.200	2.753	0	50	AFAA	
CSc1ccc(F)cc1F	2511091	JJNSBHOSUJNKBJ-UHFFFAOYSA-N	160.188	2.687	0	50	AFAA	in-vitro
CC(C)CN(C(C)C)C(C)C	2565890	GGAIWRNUQIHLRE-UHFFFAOYSA-N	157.301	2.761	0	50	AFAA	
CNC[C@]1(c2ccccc2)CC1(C)C	19088145	ZLYQUZYIAHGRFO-ZDUSSCGKSA-N	189.302	2.574	0	50	AFAA	in-vitro
COc1ccc([C@H]2CCC(=O)C2)cc1	32008215	BXVGGHJBRCDSGU-JTQLQIEISA-N	190.242	2.532	0	50	AFAA	
C=Cc1ccc(C(F)(F)F)nc1	95628502	AIHPVJCBRPRENO-UHFFFAOYSA-N	173.137	2.743	0	50	AFAA	
CCO[C@@H](C)[C@@H]1[C@H]2CCCC[C@H]21	253380832	BVDKOMJJPOGPBC-UKKRHICBSA-N	168.280	2.848	0	50	AFAA	
Cc1nc2cc(F)ccc2s1	409340	LDBFGRGBYVULTJ-UHFFFAOYSA-N	167.208	2.744	0	50	AFAA	in-vitro
C[C@@H](Nc1ccccc1)C1CC1	1044036	MONKBMHEHLHYQX-SECBINFHSA-N	161.248	2.897	0	50	AFAA	
COc1ccc2[nH]c(C)cc2c1F	16697964	WRDOWKZJEOFRSZ-UHFFFAOYSA-N	179.194	2.624	0	50	AFAA	in-vitro
Oc1ccc(F)c(C(F)(F)F)c1	164785	DHPCRFYUUWAGAH-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
CCC(=O)Nc1cc(C)c(C)cc1C	410321	YPJBOPTWACDZBK-UHFFFAOYSA-N	191.274	2.960	0	50	AFAA	
COc1ccc(C)c2c1CCCC2=O	61685	HADPARVFTQANAI-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	in-vitro
CSc1nc2cc(C)ccc2n1C	432164	IRGIZPUPSWFOCF-UHFFFAOYSA-N	192.287	2.604	0	50	AFAA	
CC(C)(O)Cc1ccccc1Cl	1566611	VPCZPZMZROSBOP-UHFFFAOYSA-N	184.666	2.653	0	50	AFAA	
Cc1ccccc1NC1=NCCS1	2581682	KRKBAXHCIRTHOA-UHFFFAOYSA-N	192.287	2.510	0	50	AFAA	in-vitro
CCC[C@@H](/C=C/C(=O)OC)CC	3074851	ZQNANMMQKLXYQI-FLOXNTQESA-N	170.252	2.542	0	50	AFAA	
CCCCc1nc2ccc(N)cc2o1	3884307	LXMNTBLNJHTWBN-UHFFFAOYSA-N	190.246	2.753	0	50	AFAA	
Cc1cnc2[nH]ccc2c1Cl	14401149	LIMOUCQGJZDFKP-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Clc1ccc(OC2CC2)cc1	95727163	SXVATYXPOBMGDL-UHFFFAOYSA-N	168.623	2.881	0	50	AFAA	in-vitro
O=C1CCc2c1ccc(Cl)c2F	95828681	VRURYMJQFZRENG-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
O=C(O)[C@@H]1CCC[C@H]2CCCC[C@@H]21	110246717	MLYJAHYIPOXSRR-KXUCPTDWSA-N	182.263	2.678	0	50	AFAA	in-vitro
CN[C@H]1CC[C@@H](c2ccccc2)CC1	141232637	LPEIUXZTEWKLKI-JOCQHMNTSA-N	189.302	2.932	0	50	AFAA	
Cc1c(C(=O)O)sc2ccccc12	338997	YVKLUKXESFJRCE-UHFFFAOYSA-N	192.239	2.908	0	50	AFAA	
CCCC[C@H](CC)COCCCN	2037273	DVFGEIYOLIFSRX-NSHDSACASA-N	187.327	2.568	0	50	AFAA	
COc1c(C)cc(C)cc1C	2598023	NNVKEOMPDSKFGZ-UHFFFAOYSA-N	150.221	2.620	0	50	AFAA	in-vitro
C[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2S1	4698337	SFGSZMRVJPJBAX-WEDXCCLWSA-N	184.304	2.640	0	50	AFAA	
O=C(O)c1ccc2cc(F)ccc2c1	8698300	CYKDCZRPLWJEKA-UHFFFAOYSA-N	190.173	2.677	0	50	AFAA	
Cc1cccc(C)c1S	19735105	QCLJODDRBGKIRW-UHFFFAOYSA-N	138.235	2.592	0	50	AFAA	endogenous,in-man
FC(F)(F)c1cnc2ncccc2c1	66054312	CBAVWUUTLLHPHM-UHFFFAOYSA-N	198.147	2.649	0	50	AFAA	in-vitro
Cc1sccc1Cl	96334050	NUFSHDCNQRBKRK-UHFFFAOYSA-N	132.615	2.710	0	50	AFAA	
CC(C)(CN)c1cccc(Cl)c1	11567867	YOMVZWQZGFLTFA-UHFFFAOYSA-N	183.682	2.576	0	50	AFAA	in-vitro
CC[C@@H]1Oc2c(C)cc(C)cc2C1=O	113208604	XMZJWAQPDPCNJC-JTQLQIEISA-N	190.242	2.657	0	50	AFAA	
Cc1ccc(C=O)c(OCC(C)C)c1	601014310	JJIZZUSHMDSOGM-UHFFFAOYSA-N	192.258	2.842	0	50	AFAA	
Cc1ccc2oc(C(=O)O)c(C)c2c1	359383	CITKJMOBBHFQBZ-UHFFFAOYSA-N	190.198	2.748	0	50	AFAA	in-vitro
CCCCCC[n+]1ccccc1	2506537	AMKUSFIBHAUBIJ-UHFFFAOYSA-N	164.272	2.554	0	50	AFAA	in-vitro
COc1ccc(CNC(C)(C)C)cc1	4948241	HJTHGDULOMBYOG-UHFFFAOYSA-N	193.290	2.583	0	50	AFAA	in-vitro
Cc1cnn(-c2ccc3cc[nH]c3c2)c1	67883729	RZKCRXHRXYDUQB-UHFFFAOYSA-N	197.241	2.662	0	50	AFAA	
CC(C)(C)COc1cccc(C=O)c1	199766234	HQYLNKMRHHMXQQ-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	
C[C@@H]1CCC(=O)C[C@H]1OC(C)(C)C	725363588	ZWUWEYCRXXPLSE-PSASIEDQSA-N	184.279	2.559	0	50	AFAA	
O=Cc1cnc2ccccc2c1Cl	1390548	PTCAOHUEDACTEB-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
CC[C@@H]1CCCC[C@@]1(O)CC	1691023	FHPIIUUMMWHNFC-ZJUUUORDSA-N	156.269	2.728	0	50	AFAA	
Nc1cccc(-c2cccc(N)c2)c1	1846710	NDXGRHCEHPFUSU-UHFFFAOYSA-N	184.242	2.518	0	50	AFAA	
Cc1ccc(C(F)(F)F)cc1N	2504733	BCLCKENDTZITFB-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	in-vitro
Nc1cc(-c2ccc(Cl)cc2)on1	4234610	JWRWYRWSYPQXGL-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	
COc1cccc2nc(C)sc12	16778532	ULNOESYCOCNVQV-UHFFFAOYSA-N	179.244	2.613	0	50	AFAA	
O=C(CSc1ccccc1)C1CC1	43198819	WOYOLJVPDYRLNZ-UHFFFAOYSA-N	192.283	2.758	0	50	AFAA	
C[C@@H]1CC[C@](C)(C(=O)O)C1(C)C	2560660	JDFOIACPOPEQLS-GMSGAONNSA-N	170.252	2.533	0	50	AFAA	
O=Cc1ccc2ccnc(Cl)c2c1	16697566	CIICCQLUDZKLTP-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
CC[C@H](C)C(=O)CC(=O)C(C)(C)C	113766372	XGGCYHBYGFNQIP-QMMMGPOBSA-N	184.279	2.607	0	50	AFAA	
CSc1ncc(Cl)nc1Cl	230570893	PQLRMONOENCBFX-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	in-vitro
COc1cc(C)c(Cl)cc1C(C)=O	2511062	LEACQUIPGGZTPU-UHFFFAOYSA-N	198.649	2.860	0	50	AFAA	
COc1ccc2c(c1)[C@@H]1C=C[C@H]3[C@H]1[C@H]23	101037041	JXGLXMDIQUFANU-YGNMPJRFSA-N	184.238	2.692	0	50	AFAA	
C[Si](C)(C)[Si](C)(C)C	169743080	NEXSMEBSBIABKL-UHFFFAOYSA-N	146.382	2.741	0	50	AFAA	in-vitro
CCC1CCCC1	1699534	IFTRQJLVEBNKJK-UHFFFAOYSA-N	98.189	2.587	0	50	AFAA	in-vitro
CCC[C@H](C(=O)O)c1ccccc1	2045531	SFXXYKYOGGWUHX-JTQLQIEISA-N	178.231	2.655	0	50	AFAA	in-vitro
Cc1cc(Cl)nc(C)c1C	49584928	NKSUTZRHLFWMMT-UHFFFAOYSA-N	155.628	2.660	0	50	AFAA	in-vitro
Cc1cc(S)cc(Cl)c1	71792234	PEEYRKVXQAKUMR-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
CC(=O)[C@@H]1C[C@@H](C)C[C@@H](C)C1	238850505	BYAGTDRBAUXTFK-MBTKJCJQSA-N	154.253	2.648	0	50	AFAA	in-vitro
Cc1cc(O)c(OC(C)C)cc1F	261493654	GPNSKMREEUIRHI-UHFFFAOYSA-N	184.210	2.627	0	50	AFAA	
Cc1cc(F)cc2ccncc12	669371764	ZHHHQZQMWPXLOX-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	
COC(=O)C=C1[C@@H](C)CCC[C@@H]1C	757191940	LEOIBMNJVCCKDT-IUCAKERBSA-N	182.263	2.542	0	50	AFAA	
S=c1[nH]ccn1-c1ccccc1	1603700	VXEUGLRMYAXWKM-UHFFFAOYSA-N	176.244	2.535	0	50	AFAA	in-vitro
Nc1cc(F)c(C(F)(F)F)cc1F	2556415	FPEXXFHBKBTGJL-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
COc1ccc2cnc(C)cc2c1	3848045	IRFSFYPWBSAISE-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	
Clc1cc(Cl)c2cn[nH]c2c1	14983202	KTTXUMXAFXKIMN-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
CC(C)[C@H]1CC[C@]2(C)CCC(=O)O[C@H]12	71786217	BFGWZEQTMHYVEM-YUSALJHKSA-N	196.290	2.764	0	50	AFAA	
CCCCCCC(OC)OC	1850763	BBMCNYFBAIUERL-UHFFFAOYSA-N	160.257	2.576	0	50	AFAA	endogenous,in-man
Nc1ccccc1OC1CCCC1	2538753	FNBWQWIPPGLDPD-UHFFFAOYSA-N	177.247	2.590	0	50	AFAA	in-vitro
CC[C@H](c1ccccc1)[C@@H]1CCCN1	3732319	LISOICDQKSFEOD-OLZOCXBDSA-N	189.302	2.932	0	50	AFAA	in-vitro
CC(C)C(=O)NC1CCCCCCC1	5284463	XJXDBLYVPNCEJH-UHFFFAOYSA-N	197.322	2.872	0	50	AFAA	
C(#C[C@@H]1O[C@@H]1c1ccccc1)C1CC1	32224436	FLOWRBKNMRHFGC-QWHCGFSZSA-N	184.238	2.540	0	50	AFAA	
Cc1cc(N)ccc1N1CCCCC1	57363451	STKBMPIDGFXBIL-UHFFFAOYSA-N	190.290	2.568	0	50	AFAA	in-vitro
Cc1ccc2nc(C)sc2c1	4934048	JEKCSLMWKCKDCC-UHFFFAOYSA-N	163.245	2.913	0	50	AFAA	in-vitro
Cc1ccnc(Nc2cc(C)ccn2)c1	140370726	PBZBCAUUAFJNFH-UHFFFAOYSA-N	199.257	2.837	0	50	AFAA	
CC(C)OC(=O)Nc1ccccc1	395011	VXPLXMJHHKHSOA-UHFFFAOYSA-N	179.219	2.644	0	50	AFAA	in-vitro
O=Cc1cccc(-c2cccc(O)c2)c1	2528951	MFZQXRUPOBECBS-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
O=C(c1ccccc1)[C@H]1C2C[C@@H]3C1[C@@H]3C2	2573108	QJCNHRCIFVUZNR-HBZWBMEYSA-N	198.265	2.771	0	50	AFAA	
CCC(=O)c1ccc(C)cc1C	2576201	UWFRVQVNYNPBEF-UHFFFAOYSA-N	162.232	2.896	0	50	AFAA	biogenic,in-vitro
Cc1cc(N)c2ncccc2c1Cl	205635632	PEYOHXTZJKSTLE-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	
C[C@H]1CCCC[C@H]1NCc1ccco1	293039	NBHGOQKKOCVQLI-CMPLNLGQSA-N	193.290	2.948	0	50	AFAA	
CCNc1ccc(Cl)cc1	397578	KLWDPIXDUVYHMS-UHFFFAOYSA-N	155.628	2.772	0	50	AFAA	
CC(C)[C@H]1OC[C@@H](c2ccccc2)O1	402182	LYTZYXJGLNHQAS-RYUDHWBXSA-N	192.258	2.757	0	50	AFAA	in-vitro
c1ccc2[nH]c([C@H]3CCCN3)cc2c1	3732311	OMBLRQAOBHNNED-LLVKDONJSA-N	186.258	2.592	0	50	AFAA	in-vitro
Nc1ccc2sc(Cl)nc2c1	37597598	CTSXDZRWGMASOV-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
C[C@H]1c2ccccc2NC(=O)C1(C)C	71773718	TYNMSHMBPNRTDN-QMMMGPOBSA-N	189.258	2.768	0	50	AFAA	
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](CO)(C3)C2	100245339	RVWLWJAOIBEWAV-WNGYAQOMSA-N	194.318	2.975	0	50	AFAA	
CC(=O)c1cc(-c2ccccc2)ccn1	142074370	FUMHVLMTCDBADZ-UHFFFAOYSA-N	197.237	2.951	0	50	AFAA	
Fc1ccc(Nc2ccccn2)cc1	401691	DSVOTYHSTIRRCO-UHFFFAOYSA-N	188.205	2.964	0	50	AFAA	
COc1cccc(OC(F)(F)F)c1	2382172	OKSRAPDSZKICKZ-UHFFFAOYSA-N	192.136	2.594	0	50	AFAA	in-vitro
Oc1c(F)cccc1C(F)(F)F	2560194	UDHBWKRKZXAQPJ-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
Cc1cc(C)c2c(c1)C(=O)CCC2	4528569	UYJCNOMEGPDXMV-UHFFFAOYSA-N	174.243	2.822	0	50	AFAA	in-vitro
CCC(N)(CC)c1ccccc1	5307605	JOGPHRRMASCZSC-UHFFFAOYSA-N	163.264	2.661	0	50	AFAA	in-vitro
NC1(c2cccc(F)c2)CCCCC1	28966621	JNWGVEKXINNKAU-UHFFFAOYSA-N	193.265	2.944	0	50	AFAA	in-vitro
COc1cc(F)c(F)cc1Cl	238348302	FEGAFLHLRQQMEG-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
CC(=O)CC(C)(C)Nc1ccccc1	289146	HNIGAMRCLLBTGL-UHFFFAOYSA-N	191.274	2.856	0	50	AFAA	in-vitro
CCOC(OCC)[C@H]1CC=CCC1	392630	FQTUPNIDBICDHE-JTQLQIEISA-N	184.279	2.742	0	50	AFAA	
C=Cc1cccc(C=C)c1	1691475	PRJNEUBECVAVAG-UHFFFAOYSA-N	130.190	2.973	0	50	AFAA	in-vitro
CC(C)c1ccc([C@@H](C)CO)cc1	2164195	DGWSPUSOJBEVIJ-JTQLQIEISA-N	178.275	2.906	0	50	AFAA	in-vitro
O=C1CCC[C@H](c2ccccc2)C1	5029362	CJAUDSQXFVZPTO-NSHDSACASA-N	174.243	2.913	0	50	AFAA	in-vitro
Cc1ccc(Cn2cccc2C=O)cc1	8728246	URTDYQRWUDSGPQ-UHFFFAOYSA-N	199.253	2.657	0	50	AFAA	
Clc1cc(Cl)nc(C2CC2)n1	32914856	YBOWZANEONZCOL-UHFFFAOYSA-N	189.045	2.661	0	50	AFAA	
Cc1cc(C=O)c(C)cc1Cl	36532729	OIGSQHBNPDFERB-UHFFFAOYSA-N	168.623	2.769	0	50	AFAA	
FC(F)(F)c1cnc2ccccc2n1	38584785	YIQVNKFWTSLVSA-UHFFFAOYSA-N	198.147	2.649	0	50	AFAA	in-vitro
Clc1ccc2sccc2n1	39224075	DINNLDMXTNAIQE-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
O=C1[C@H]2CCC[C@H]1c1ccccc1C2	136184697	AMPAXPTYKRITIV-JQWIXIFHSA-N	186.254	2.696	0	50	AFAA	
Oc1cc(F)cc(Cl)c1Cl	138933175	VKORBYSIMQWPHG-UHFFFAOYSA-N	180.993	2.838	0	50	AFAA	
C[C@@H](CC(=O)O)[C@@H](C)c1ccccc1	766505	XKYBANVIJAAGIL-VHSXEESVSA-N	192.258	2.901	0	50	AFAA	
COc1cccc2ccccc12	1686999	NQMUGNMMFTYOHK-UHFFFAOYSA-N	158.200	2.848	0	50	AFAA	
ClC1(Cl)[C@H]2CCCCCO[C@H]21	43214649	DRXBLCCBPAQIAQ-NKWVEPMBSA-N	195.089	2.749	0	50	AFAA	
Nc1cc(Cl)c(O)c2ccccc12	199317046	OQEWJZAVWHNYSD-UHFFFAOYSA-N	193.633	2.781	0	50	AFAA	
CC(=O)c1ccc(Cl)c(F)c1F	307169302	XTJSSCLJGUICHV-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	
CC(C)=CCc1ccc(O)cc1	1600126	CBUZIDRVPSPPOE-UHFFFAOYSA-N	162.232	2.901	0	50	AFAA	in-vitro
CC[C@](C)(OC)c1ccccc1	4795068	YSVFTHSFNIAHNH-NSHDSACASA-N	164.248	2.958	0	50	AFAA	
Cc1ccc(C)c([C@H](C)CC(=O)O)c1	5380014	PXKLJKBWMFHYCB-SNVBAGLBSA-N	192.258	2.882	0	50	AFAA	
CCCNCc1ccc(SC)cc1	7262380	OGCRTPMXMKIFGS-UHFFFAOYSA-N	195.331	2.908	0	50	AFAA	
CCc1cccc(N(CC)C(C)=O)c1	143469480	KUTYUFGOJUTWGL-UHFFFAOYSA-N	191.274	2.622	0	50	AFAA	
CCc1cc(O)ccc1Cl	409248	DVKVZPIRWWREJC-UHFFFAOYSA-N	156.612	2.608	0	50	AFAA	in-vitro
CCCC(=O)OCCc1ccccc1	1591828	WFNDDSQUKATKNX-UHFFFAOYSA-N	192.258	2.572	0	50	AFAA	endogenous,in-man
Cc1cc(Cl)cnc1Cl	2513864	HZOPYQZRWCJGDT-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
c1ccc(CCNC2CCCC2)cc1	6787573	FGHWNDVNDXTOLR-UHFFFAOYSA-N	189.302	2.761	0	50	AFAA	in-vitro
CCc1nc2cc(Cl)ccc2[nH]1	26440413	AIXMQUWDZVRMJJ-UHFFFAOYSA-N	180.638	2.779	0	50	AFAA	
Cc1cc2nc(N)oc2c2ccccc12	820924938	JEGUERWMMMQFJV-UHFFFAOYSA-N	198.225	2.872	0	50	AFAA	in-vitro
COC1(c2cccc(C=O)c2)CCC1	1875389790	GOPDQOHIHSJNMV-UHFFFAOYSA-N	190.242	2.525	0	50	AFAA	
Cc1ccc(C(C)C)cc1N	1672953	YKWALWNGEXPARQ-UHFFFAOYSA-N	149.237	2.701	0	50	AFAA	in-vitro
CC(C)C12CCC(C)(CC1)O2	2040513	RFFOTVCVTJUTAD-UHFFFAOYSA-N	154.253	2.744	0	50	AFAA	endogenous,in-man
CC(C)c1cc(C(C)C)[nH]n1	2567287	PJSJVTZSFIRYIZ-UHFFFAOYSA-N	152.241	2.657	0	50	AFAA	in-vitro
Clc1nsnc1-c1ccccc1	169460	AKHLEAKSFDZHLQ-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	in-vitro
c1c2c(nc3c1CCCC3)CCCC2	1037184	LLCXJIQXTXEQID-UHFFFAOYSA-N	187.286	2.839	0	50	AFAA	in-vitro
CC(=O)O[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C)C2	1850663	JUWUWIGZUVEFQB-FOGDFJRCSA-N	196.290	2.764	0	50	AFAA	endogenous,in-man
CC(=O)c1ccccc1C(F)(F)F	2504269	FYDUUODXZQITBF-UHFFFAOYSA-N	188.148	2.908	0	50	AFAA	in-vitro
CNCCCC1CCCCC1	15222821	IILRAHSGEUAOTG-UHFFFAOYSA-N	155.285	2.566	0	50	AFAA	
CC(=O)Oc1ccc(Cl)c(C)c1	32154254	LKKDOFSIQKPJLX-UHFFFAOYSA-N	184.622	2.574	0	50	AFAA	
CC(C)(C)[C@H]1CC[C@H](O)CC1	100012347	CCOQPGVQAWPUPE-DTORHVGOSA-N	156.269	2.584	0	50	AFAA	
C[C@H]1C[C@@H](C)C[C@H]([C@@H](C)C(=O)O)C1	252591555	DPQASIODGLHIFG-RGOKHQFPSA-N	184.279	2.779	0	50	AFAA	
O=Cc1ccccc1C(F)(F)F	164879	ZDVRPKUWYQVVDX-UHFFFAOYSA-N	174.121	2.518	0	50	AFAA	in-vitro
Brc1c[nH]c2ccccc12	4198788	YHIWBVHIGCRVLE-UHFFFAOYSA-N	196.047	2.930	0	50	AFAA	in-vitro
O=C(C1CCCCC1)C(F)(F)F	11535746	RPTSLLGEWZGTHJ-UHFFFAOYSA-N	180.169	2.698	0	50	AFAA	
c1csc(CCC2=NCCS2)c1	44123750	NGNGUCMPFDEVIJ-UHFFFAOYSA-N	197.328	2.826	0	50	AFAA	
O=C(c1ccccc1)c1cccs1	160637	DWYFUJJWTRPARQ-UHFFFAOYSA-N	188.251	2.979	0	50	AFAA	in-vitro
CO[C@@H]1CCC[C@H]2CCCCC(=O)[C@H]21	401375	DIARQWOFHWSOPI-JLLWLGSASA-N	196.290	2.561	0	50	AFAA	
C[C@@H](N)c1ccc2ccccc2c1	2146633	KHSYYLCXQKCYQX-SECBINFHSA-N	171.243	2.860	0	50	AFAA	in-vitro
O=Cc1ccccc1-c1ccncc1	2583837	HPSCYFZOYJSYGZ-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
Oc1ccc(NCc2ccco2)cc1	4536238	DKTKWCXKOGPYKY-UHFFFAOYSA-N	189.214	2.597	0	50	AFAA	
NCC1(c2cccc(F)c2)CCCC1	9280436	DNRJUAGGSQWTTG-UHFFFAOYSA-N	193.265	2.596	0	50	AFAA	in-vitro
C[C@@]12C=C[C@@]1(C)CCC2	71785511	NGOCDHGOXBABES-RKDXNWHRSA-N	122.211	2.753	0	50	AFAA	
NCc1cc(Cl)c(Cl)s1	140009615	FNOSDPLGPQNSMH-UHFFFAOYSA-N	182.075	2.514	0	50	AFAA	
CC(=O)Nc1c(C)cccc1Cl	408070	VFGNPYWQUOSOSR-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	in-vitro
Cc1c(Cl)cncc1Cl	21981995	YBHYECGRNFZJPC-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
CC(C)CCOC(=O)c1ccccc1	394936	MLLAPOCBLWUFAP-UHFFFAOYSA-N	192.258	2.890	0	50	AFAA	endogenous,in-man
CCCCc1ccc(O)cc1	1600122	CYYZDBDROVLTJU-UHFFFAOYSA-N	150.221	2.735	0	50	AFAA	biogenic,in-vitro
Cc1nc2ccc(F)cc2s1	34464210	HIMUIMWWDJJAJC-UHFFFAOYSA-N	167.208	2.744	0	50	AFAA	in-vitro
OC1(c2cc(F)cc(F)c2)CCCC1	55190186	JNAXQTFDMYBFMW-UHFFFAOYSA-N	198.212	2.726	0	50	AFAA	in-vitro
CC(C)c1ccc(NC2CC2)nc1	200151122	CAOMLJQLBFETRN-UHFFFAOYSA-N	176.263	2.779	0	50	AFAA	
S=c1[nH]c2ncc(Cl)cc2o1	213261901	YTSZWKXZRUSNDE-UHFFFAOYSA-N	186.623	2.539	0	50	AFAA	
Fc1ccc(Cl)cc1-c1ccn[nH]1	259071083	CBUZGNNXUQALAW-UHFFFAOYSA-N	196.612	2.869	0	50	AFAA	
Brc1ccc2cc[nH]c2c1	39643	MAWGHOPSCKCTPA-UHFFFAOYSA-N	196.047	2.930	0	50	AFAA	in-vitro
Fc1cc(F)cc(Br)c1	164583	JHLKSIOJYMGSMB-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	in-vitro
C[C@H](c1ccccc1)[C@@H](C)C(=O)O	397796	NRYIIIVJCVRSSH-DTWKUNHWSA-N	178.231	2.511	0	50	AFAA	
CC[C@@H](C)[C@@H]1CCCCC1=O	1577444	RQXTZKGDMNIWJF-BDAKNGLRSA-N	154.253	2.792	0	50	AFAA	endogenous,in-man
Cc1c(CO)cccc1C(F)(F)F	2382309	OCUGIKIVMHDQQQ-UHFFFAOYSA-N	190.164	2.506	0	50	AFAA	in-vitro
CC(=O)c1cc(Cl)cs1	2572194	FKESGQASARHBDC-UHFFFAOYSA-N	160.625	2.604	0	50	AFAA	in-vitro
CC1=CCC[C@H](C)[C@@H]1/C=C/C(=O)O	44545207	QSPBLCMJQCAHHO-LOSXEJPUSA-N	180.247	2.620	0	50	AFAA	
CCn1c(C)nc2ccc(F)c(F)c21	85477322	SKDUYSLVKIQPBU-UHFFFAOYSA-N	196.200	2.643	0	50	AFAA	in-vitro
COCCSc1cccc(C)c1	96024703	TWVYICIQCMCJIB-UHFFFAOYSA-N	182.288	2.734	0	50	AFAA	
O=C(O)C12CC3C[C@H](CC[C@H](C3)C1)C2	1504576	STNYGMDZVYBFLR-GJYTXDDASA-N	194.274	2.678	0	50	AFAA	
CCC(CC)NC(=O)c1ccccc1	5501629	VXBBHHIEFUJAEX-UHFFFAOYSA-N	191.274	2.605	0	50	AFAA	
CC(C)(C)C[C@H](N)c1cccnc1	19091701	VLKDKWYBQJERMT-JTQLQIEISA-N	178.279	2.518	0	50	AFAA	in-vitro
CCc1ccc(C(C)(C)C(=O)O)cc1	53296579	ZTABWPDSXBXQMV-UHFFFAOYSA-N	192.258	2.611	0	50	AFAA	in-vitro
CCCCCC[C@@H](O)C(F)(F)F	1675552	INAIBHXNHIEDAM-SSDOTTSWSA-N	184.201	2.880	0	50	AFAA	
C=Cc1ccccc1C=C	1690991	MYRTYDVEIRVNKP-UHFFFAOYSA-N	130.190	2.973	0	50	AFAA	in-vitro
NC1(c2ccccc2F)CCCC1	11886221	UPLBODKIRVCXMQ-UHFFFAOYSA-N	179.238	2.554	0	50	AFAA	in-vitro
Cc1noc2cc(Cl)ccc12	71974169	ISWNSTAUYQDVBL-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	
CC/C=C/[C@@H](C)CC	72099268	YMNTZRCUPAYGLG-CZEYKFRCSA-N	112.216	2.999	0	50	AFAA	in-vitro
O=CNc1ccc(Cl)cc1Cl	394991	BWYJUOJHJQYBQO-UHFFFAOYSA-N	190.029	2.562	0	50	AFAA	in-vitro
CC(C)C[C@@H]1OC(=O)C2=CCCC[C@H]21	5760083	CTMNHOOSFSITGN-KOLCDFICSA-N	194.274	2.684	0	50	AFAA	
CC(C)CNCc1ccc(F)cc1	5817289	SOUYVJATMXDMQK-UHFFFAOYSA-N	181.254	2.571	0	50	AFAA	
Clc1ccc(CNC2CC2)cc1	9483888	RVXJABFVIDLTSI-UHFFFAOYSA-N	181.666	2.592	0	50	AFAA	in-vitro
C[C@@H]1CCC[C@@]2(C)C[C@H]12	101043955	QOWCBKMQPRAPGD-HLTSFMKQSA-N	124.227	2.833	0	50	AFAA	
CC/C=C/CCCCCO	1850510	XJHRZBIBSSVCEL-ONEGZZNKSA-N	142.242	2.505	0	50	AFAA	in-man
O=Cc1cc(Cl)c(O)cc1Cl	32166481	BUJHRHRKNMSZAW-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
COc1ccc(NC(C)(C)C)cc1	39188760	OVJMEKXRIWAMTD-UHFFFAOYSA-N	179.263	2.906	0	50	AFAA	
Cc1ccc(Cl)cc1[C@H](C)O	40165639	NVDCQPZPKZXHMI-ZETCQYMHSA-N	170.639	2.702	0	50	AFAA	
FC(F)(Cl)C(F)(Cl)Cl	40454340	AJDIZQLSFPQPEY-UHFFFAOYSA-N	187.375	2.919	0	50	AFAA	endogenous,in-man
CC(C)C(NC(=O)C(C)(C)C)C(C)C	72116136	RUIVCHOJTXHBIE-UHFFFAOYSA-N	199.338	2.829	0	50	AFAA	
Cc1c(N)cccc1C(F)(F)F	153952	TWLDBACVSHADLI-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	
O=Cc1cccc(Oc2ccccn2)c1	2513124	YGXYNKLOBXMTGL-UHFFFAOYSA-N	199.209	2.686	0	50	AFAA	in-vitro
CC[C@H](CC(=O)O)c1ccc(C)cc1	11628767	KPEUQALJJUQYKQ-SNVBAGLBSA-N	192.258	2.963	0	50	AFAA	in-vitro
CC(C)([C@@H]1CCCCN1)C(F)(F)F	1857783375	IXCCQXALYNOYLR-ZETCQYMHSA-N	195.228	2.717	0	50	AFAA	
O=C1CCCc2[nH]c3ccccc3c21	519622	DSXKDTZEIWTHRO-UHFFFAOYSA-N	185.226	2.687	0	50	AFAA	biogenic,in-vitro
CC1(C)C=C[C@H]2C[C@@]2(C)C(=O)C1	1711535	JUFBYDNAUULLOP-GZMMTYOYSA-N	164.248	2.568	0	50	AFAA	
CC[C@@H](C)COC(=O)[C@H](C)CC	2038279	PVYFCGRBIREQLL-RKDXNWHRSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
Fc1c(C(F)(F)F)ccnc1Cl	2525284	YKQVABFVOGPIKX-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
CCCC[C@@H](C(=O)O)C(C)(C)C	39477263	NBXCASFPBUZPGF-QMMMGPOBSA-N	172.268	2.924	0	50	AFAA	
CCC(=O)N[C@H](C)c1ccccc1C	70218399	IWWHRKUPPALPOR-SNVBAGLBSA-N	191.274	2.582	0	50	AFAA	
COc1ccccc1-c1ccco1	72194439	LMQMMAGGXIJZFY-UHFFFAOYSA-N	174.199	2.955	0	50	AFAA	
Cc1cc(CN)c(Cl)cc1Cl	263624049	MZBXRCFCJOAUKL-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CCCS[C@H]1CC(=O)CC[C@H]1C	725360724	IWCLGBNEUMRKIX-SCZZXKLOSA-N	186.320	2.887	0	50	AFAA	
CC(=O)Nc1cc2c(s1)CCCC2	40133	DCLNLGZBUXXBQM-UHFFFAOYSA-N	195.287	2.585	0	50	AFAA	
O=C(c1c[nH]c2ccccc12)C1CC1	578875	ILBLOQDDOYEESV-UHFFFAOYSA-N	185.226	2.761	0	50	AFAA	in-vitro
CC(=O)Nc1ccc(C)cc1Cl	1610400	PSGFNVAAKYVOAT-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	
CCCCCOc1ccc(CO)cc1	1695476	QWOAHKAAZZLJFF-UHFFFAOYSA-N	194.274	2.748	0	50	AFAA	
S=c1[nH]nc(C2CCCCC2)o1	6675630	ONBUSMDUKULCRC-UHFFFAOYSA-N	184.264	2.780	0	50	AFAA	in-vivo
c1ccc(CN2CC3(CCC3)C2)cc1	91692865	WCIHJDHZGRPNOX-UHFFFAOYSA-N	187.286	2.673	0	50	AFAA	
OCc1cc(C(F)F)ccc1Cl	213657268	LRXRMYNSCKNMJQ-UHFFFAOYSA-N	192.592	2.770	0	50	AFAA	
CSc1ccc(Cl)cc1N	159318	RWUQNIPYCAHKMO-UHFFFAOYSA-N	173.668	2.644	0	50	AFAA	in-vitro
C=CC(=O)OC[C@H](CC)CCCC	2041147	GOXQRTZXKQZDDN-SNVBAGLBSA-N	184.279	2.932	0	50	AFAA	in-vitro
Cc1ccc(N)c(C(F)(F)F)c1	2382278	JPPWLYYUBCTQMY-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	in-vitro
Cc1cccc(C[C@H]2CCCCN2)c1	3734652	JHOMCRVWZINNGV-CYBMUJFWSA-N	189.302	2.680	0	50	AFAA	in-vitro
Cc1c(Cl)cccc1N=S=O	6069048	WDFSGTRWQNTXKB-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
CCCNCc1cccc(Cl)c1	6380495	SVGHLUNRWBUQSV-UHFFFAOYSA-N	183.682	2.840	0	50	AFAA	
Cc1cc(Cl)c2cc[nH]c2n1	42689466	KPYXZCLJFKCACT-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=C(O)C12CC3C[C@H](CC[C@@H](C3)C1)C2	100058990	STNYGMDZVYBFLR-RKVXJDFWSA-N	194.274	2.678	0	50	AFAA	in-vitro
CC(C)(C)c1cc(CN)cs1	132774322	DQFCFUIOSCTNCX-UHFFFAOYSA-N	169.293	2.504	0	50	AFAA	
CNc1cccc(C(F)F)c1	212019883	QDNIKUDTGHOVGB-UHFFFAOYSA-N	157.163	2.666	0	50	AFAA	
Cc1cccc(Cl)c1C	2013566	NVLHGZIXTRYOKT-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	
Cc1cc(C)c2c(c1)NCCC2	19258931	KURFMLFOFWQBKL-UHFFFAOYSA-N	161.248	2.662	0	50	AFAA	in-vitro
CCOC(=O)/C=C/[C@H]1CC[C@H](C)CC1	306145220	OULZSJPNULLCMF-UNACBBQXSA-N	196.290	2.932	0	50	AFAA	
CC(C)COc1ccc(C=O)c(F)c1	404056026	BDXHHGHSUBJSKZ-UHFFFAOYSA-N	196.221	2.673	0	50	AFAA	
Clc1cc(-c2ccccc2)no1	343435	KWVZAEKGUQQYMK-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	
C1=C(N2CCCC2)CCCC1	1652290	KTZNVZJECQAMBV-UHFFFAOYSA-N	151.253	2.540	0	50	AFAA	in-vitro
CC(=O)c1cccc(Cl)c1	2039606	UUWJBXKHMMQDED-UHFFFAOYSA-N	154.596	2.543	0	50	AFAA	in-vitro
CC[C@@H]1C[C@@H](c2ccncc2)CCO1	8701019	XFKNUDOLYQZEJN-NWDGAFQWSA-N	191.274	2.754	0	50	AFAA	
Cc1c(Cl)cnc2[nH]ccc12	14401183	HTSRFLOVLPPPON-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Cc1cc2[nH]ccc2cc1F	14985751	FKAVXDSGDUVHBT-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
C[C@H]1CC=CC[C@H]1C	71785236	FEYLYTBPPCYZLO-OCAPTIKFSA-N	110.200	2.609	0	50	AFAA	
CC(=O)c1cc(Cl)nc(Cl)c1	77042720	WJQBYWORWVMKAK-UHFFFAOYSA-N	190.029	2.591	0	50	AFAA	
CC[C@@H]1C[C@H]2CC[C@H]1C2	100699818	DEMFSGPWYVAINM-HLTSFMKQSA-N	124.227	2.833	0	50	AFAA	
O=C1CC[C@@H](C2CCCC2)C1	3124451	KCQKDYIMZAIYIP-SECBINFHSA-N	152.237	2.546	0	50	AFAA	in-vitro
O=Cc1ccc2c3c(cccc13)CC2	967400	VNEOTRCBGZQYJT-UHFFFAOYSA-N	182.222	2.751	0	50	AFAA	in-vitro
CC(C)(C)c1ccccc1N	1675824	AEIOZWYBDBVCGW-UHFFFAOYSA-N	149.237	2.566	0	50	AFAA	
Cc1cc(F)cc(Br)c1	2575705	CTNFNUQREIIROB-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
Cc1nc(C)c(C)c(C)c1C	13234304	LFURNOQUNVHWHY-UHFFFAOYSA-N	149.237	2.624	0	50	AFAA	
N[C@@H]1CCCC[C@@H]1c1ccccc1	31598486	KLJIPLWGNJQJRM-VXGBXAGGSA-N	175.275	2.672	0	50	AFAA	in-vitro
CC(C)Oc1cc(N)ccc1Cl	69635018	QRZBEHUXMWTNTE-UHFFFAOYSA-N	185.654	2.709	0	50	AFAA	in-vitro
O=C1CCC(Oc2ccccc2)CC1	84451961	DZZLGMLLNNTZKL-UHFFFAOYSA-N	190.242	2.577	0	50	AFAA	
Brc1cccc2cc[nH]c12	403203	RDSVSEFWZUWZHW-UHFFFAOYSA-N	196.047	2.930	0	50	AFAA	in-vitro
Cc1ccc(Cl)c(C=O)c1F	1081539	GGZOMBUJFMOEEZ-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	in-vitro
Clc1ccc(CN2CCCC2)cc1	4673511	HKXGVIKZRKRLMV-UHFFFAOYSA-N	195.693	2.936	0	50	AFAA	
Nc1ccc(-c2ccccc2O)cc1	5162273	JMYPKNRKMHLPKS-UHFFFAOYSA-N	185.226	2.641	0	50	AFAA	
Cc1sc2[nH]cnc(=S)c2c1C	137232	BPXRXYWYEMPYQU-UHFFFAOYSA-N	196.300	2.971	0	50	AFAA	in-vitro
CCSc1ccccc1O	405254	CSJBSYKCAKKLKG-UHFFFAOYSA-N	154.234	2.504	0	50	AFAA	
CC(C)(C)c1cccc(O)c1	2012740	CYEKUDPFXBLGHH-UHFFFAOYSA-N	150.221	2.690	0	50	AFAA	in-vitro
Cc1ccc2ncc(Cl)nc2c1	32188158	XLTMISOVULFCFD-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
c1ccc2c(C3=NCCC3)c[nH]c2c1	71774138	ICXIKIRWHSQZHS-UHFFFAOYSA-N	184.242	2.751	0	50	AFAA	
O[C@@H]1CC[C@@]23C=C[C@]2(CCCC3)C1	104282259	QFYIUKGKAKXHIP-GRYCIOLGSA-N	178.275	2.648	0	50	AFAA	
c1ccc2c(c1)[C@H]1[C@H]3[C@H]4[C@H]3[C@H]2[C@H]2[C@H]1[C@@H]42	253588899	YNJHEGQIMPXSPG-GVXBTGHUSA-N	180.250	2.619	0	50	AFAA	
CC(=O)c1cc(Cl)c(C)cc1O	158271	HDUSGGZSLVCDKY-UHFFFAOYSA-N	184.622	2.557	0	50	AFAA	in-vitro
CCOC(=O)c1cc2ccccc2o1	2383957	KAWQPOUWLVOHKU-UHFFFAOYSA-N	190.198	2.610	0	50	AFAA	
O=C1O[C@H]2CCCC[C@@H]2C2=C1CCC2	4822826	HOBMHZLNVJLLAO-KOLCDFICSA-N	192.258	2.583	0	50	AFAA	
CC(C)(C(=O)O)c1cccc(Cl)c1	31773338	SFXNGYPSARMRKU-UHFFFAOYSA-N	198.649	2.702	0	50	AFAA	in-vitro
Cc1ccc2nc(C3CC3)[nH]c2c1	41043045	WAASPOBYBJHHGQ-UHFFFAOYSA-N	172.231	2.749	0	50	AFAA	
Cc1ccc(OC(=O)CC(C)C)cc1	1664926	MVDPTWHTUYDLTL-UHFFFAOYSA-N	192.258	2.947	0	50	AFAA	endogenous,in-man
CC(C)CC(=O)OCc1ccccc1	1677791	HVJKZICIMIWFCP-UHFFFAOYSA-N	192.258	2.776	0	50	AFAA	endogenous,in-man
CCC/C=C/CCC(=O)OCC	1850534	WRUZCQAJIHSQPL-VOTSOKGWSA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
CC(C)C(=O)Nc1ccc(F)cc1F	5284469	AHZHOCXHQUEKCX-UHFFFAOYSA-N	199.200	2.559	0	50	AFAA	
Cc1cc(N2CCCCC2)ccc1N	5503940	TWPRYUNMILQJSA-UHFFFAOYSA-N	190.290	2.568	0	50	AFAA	in-vitro
Clc1cnc2nc(Cl)ccc2c1	77032102	KHTSXPVKNKHVDM-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
Cc1nc(Cl)c2scc(C)c2n1	216420945	GSCMNIAJXVDGKZ-UHFFFAOYSA-N	198.678	2.962	0	50	AFAA	
Cc1ccccc1NC(=O)NC(C)C	396590	FAHNWWDLNJEBSJ-UHFFFAOYSA-N	192.262	2.525	0	50	AFAA	
CC[C@H]1OC[C@H](c2ccccc2)O1	402190	YKGKRDIKDNYZNF-MNOVXSKESA-N	178.231	2.511	0	50	AFAA	
CCC(CC)[C@H]1CCCCCN1	3734997	MKNCRONSZUFJNA-LLVKDONJSA-N	169.312	2.955	0	50	AFAA	in-vitro
O=C1CC/C=C\CCCCC1	4829743	CTKZAJHVNKRDOI-RQOWECAXSA-N	152.237	2.856	0	50	AFAA	
Clc1ncc2cccc(Cl)c2n1	85220975	JLCHUDPERPLJPI-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216453511	QRRSVXFRVNKQIF-RHYQMDGZSA-N	156.228	2.717	0	50	AFAA	
Cc1ccc(C(F)(F)F)o1	15442277	DYXDJGFXCAAAHR-UHFFFAOYSA-N	150.099	2.607	0	50	AFAA	in-vitro
CC1=CCN(Cc2ccccc2)CC1	21987922	MKIZSVUTUWPHMD-UHFFFAOYSA-N	187.286	2.839	0	50	AFAA	in-vitro
CCCCOc1cc(C)cc(O)c1	225604214	RBOLYZLVZILTQJ-UHFFFAOYSA-N	180.247	2.880	0	50	AFAA	
CC(=O)Nc1ccc(Cl)cc1C	128986	WMHHXYOPEQARIN-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	in-vitro
CCOC(=O)CCCc1ccccc1	393698	GGFNXKFGVQQNRV-UHFFFAOYSA-N	192.258	2.572	0	50	AFAA	endogenous,in-man
Oc1ccc(C(F)(F)F)c(F)c1	2560195	XTLJKHBPNDOAGE-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
CCCCN(CCCC)N=O	4410590	YGJHZCLPZAZIHH-UHFFFAOYSA-N	158.245	2.570	0	50	AFAA	in-vitro
Cc1cc(Cl)c2nc(N)sc2c1	17173900	UKZNGVGJUJBHEN-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	in-vitro
c1ccc(OC2CCCCC2)nc1	95495946	SSTRTHLUAFDPQB-UHFFFAOYSA-N	177.247	2.793	0	50	AFAA	
CC(=O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	100068996	NGTMQRCBACIUES-GUBZILKMSA-N	166.264	2.648	0	50	AFAA	
Cc1cnc(Cl)c([Si](C)(C)C)c1	169794127	RXWJBHXAWWUHQD-UHFFFAOYSA-N	199.757	2.589	0	50	AFAA	in-vitro
Clc1ccnc(-c2ccccc2)n1	300031	RDLQLVAVVVLVEW-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
COc1ccccc1C(=O)C(C)C	391553	QPKMJKGNHMQLPA-UHFFFAOYSA-N	178.231	2.534	0	50	AFAA	
Clc1ccc2ncnc(Cl)c2c1	397004	JEBCOVKUVLFOGR-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
C[C@@H]1CCCC[C@H]1C	1676367	KVZJLSYJROEPSQ-HTQZYQBOSA-N	112.216	2.833	0	50	AFAA	
CCCc1cccc(C)c1	1699437	QUEBYVKXYIKVSO-UHFFFAOYSA-N	134.222	2.948	0	50	AFAA	in-man
Cc1ccc(C)c([C@@H](O)C2CC2)c1	2162272	XNVLDOQNXQCBPD-LBPRGKRZSA-N	176.259	2.747	0	50	AFAA	in-vitro
CCn1c(C)cc2cc(N)ccc21	4938410	BKQHBDHTFPNMRE-UHFFFAOYSA-N	174.247	2.552	0	50	AFAA	in-vitro
Cc1ccc2c(c1)CCC(=O)S2	12462584	YLCDRVHCVJDESI-UHFFFAOYSA-N	178.256	2.560	0	50	AFAA	
CCOC(=O)C1[C@@H]2CCCCCC[C@@H]12	39284894	BBJMEKIKLYMPDH-NXEZZACHSA-N	196.290	2.766	0	50	AFAA	
Cc1ccccc1Br	1693580	QSSXJPIWXQTSIX-UHFFFAOYSA-N	171.037	2.758	0	50	AFAA	
Cc1ccc(-c2ccc(N)cn2)cc1	2563853	XFOKQYJVMKHJPW-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	in-vitro
CNC(=O)[C@@H](C)/C=C(\C)C(C)=C(C)C	3121820	POMKNOLPJKBHAJ-PCYYEKQGSA-N	195.306	2.671	0	50	AFAA	
CCCCCC[C@@H](C)CO	5820407	IGVGCQGTEINVOH-SECBINFHSA-N	144.258	2.585	0	50	AFAA	in-vitro
CC1(C)Nc2ccccc2S1	394618	VDAZKOYYAWJGJT-UHFFFAOYSA-N	165.261	2.940	0	50	AFAA	in-vitro
CCCCC[C@@H]1CCCC(=O)O1	2031351	GHBSPIPJMLAMEP-SECBINFHSA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
CCC(=O)N[C@@H](C)c1ccc(C)cc1	34408473	JVPAIHITKSWVHC-JTQLQIEISA-N	191.274	2.582	0	50	AFAA	
Cc1ccc(C(F)(F)F)cc1O	38529686	CBWYZBGMPOIRBC-UHFFFAOYSA-N	176.137	2.719	0	50	AFAA	
CCCCC[C@@H]1C[C@H]1C(=O)OCC	45027706	JQQVLEPYZJRJBZ-NXEZZACHSA-N	184.279	2.766	0	50	AFAA	
Fc1ccc(OCC2CC2)cc1F	219084855	IAVJKAITEBRBGD-UHFFFAOYSA-N	184.185	2.754	0	50	AFAA	
COC(=O)Nc1cccc(Cl)c1	270909	SEPMCAVKHUPSMA-UHFFFAOYSA-N	185.610	2.518	0	50	AFAA	
O=C(Nc1ccc(Cl)cc1)C1CC1	383630	YIFUPROJAQGGGQ-UHFFFAOYSA-N	195.649	2.689	0	50	AFAA	
CC(C)(C)Pc1ccccc1	2568875	ZSSMIQURWRIOCN-UHFFFAOYSA-N	166.204	2.789	0	50	AFAA	
O=C1CC[C@H]2CCCC[C@H]2C1	4280883	LGVJRKCQQHOWAU-BDAKNGLRSA-N	152.237	2.546	0	50	AFAA	
CSc1ccc(C)cc1C(C)=O	1574705	RXKKXLMQEKQPNB-UHFFFAOYSA-N	180.272	2.920	0	50	AFAA	
C[C@@H]1CC[C@H](C(C)(C)C)[C@H](O)C1	4578230	OLSGPMSPGKZAEI-KXUCPTDWSA-N	170.296	2.830	0	50	AFAA	
CC(C)NCc1ccccc1Cl	10436194	AHXJNCOFVXXIAS-UHFFFAOYSA-N	183.682	2.838	0	50	AFAA	in-vitro
COC(=O)Nc1cc(Cl)ccc1C	395399	SGFPDXCURGTNBO-UHFFFAOYSA-N	199.637	2.827	0	50	AFAA	
Clc1ccc(-c2cn[nH]c2)s1	480671	FSGXXIOYDLGFFB-UHFFFAOYSA-N	184.651	2.792	0	50	AFAA	in-vitro
CCCN(CCC)C(=O)SCC	1532147	GUVLYNGULCJVDO-UHFFFAOYSA-N	189.324	2.982	0	50	AFAA	in-vitro
Cl/C=C/c1ccccc1	2034351	SBYMUDUGTIKLCR-VOTSOKGWSA-N	138.597	2.896	0	50	AFAA	
CCCC[C@@H]1OC(=O)C2=CCCC[C@@H]21	5273747	UPJFTVFLSIQQAV-ONGXEEELSA-N	194.274	2.829	0	50	AFAA	endogenous,in-man
Cc1ccccc1-c1csc(N)n1	8602635	LTKJVQJOAXVWNL-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
COC1=C(C)[C@H]2C=CC=C[C@H]1C=C2	101036626	GHZAVHRTGLEASP-QWRGUYRKSA-N	174.243	2.835	0	50	AFAA	
Cc1ccc2sc(N)nc2c1Cl	170621918	WAQWOGYRSVPWRO-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	
Nc1cc(Cl)c(F)c(F)c1Cl	263624685	SPDIFJJPROMJOD-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
Cc1ccc(C(F)(F)F)cc1CO	2382311	ZWDCFSFHZBKBMZ-UHFFFAOYSA-N	190.164	2.506	0	50	AFAA	in-vitro
Cc1c(C(=O)O)oc2c(F)cccc12	3440372	POKSDBKGWXHSCS-UHFFFAOYSA-N	194.161	2.579	0	50	AFAA	in-vitro
CCC(CC)c1ccncc1	12558394	YHXYCIZBTSECRP-UHFFFAOYSA-N	149.237	2.985	0	50	AFAA	
Nc1cccc(OC2CCCCC2)c1	20130621	JFZOUVTVISNAGW-UHFFFAOYSA-N	191.274	2.980	0	50	AFAA	in-vitro
COc1cnc(Cl)c2ccccc12	37638665	MZWRTCSTQRDWGM-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
CC(C)(Br)C(F)(F)F	71791919	QZHKPNGHZXEFHM-UHFFFAOYSA-N	190.990	2.722	0	50	AFAA	
FC1(F)CCC([C@@H]2CCCN2)CC1	127060267	VELMLPYAVVUZJH-VIFPVBQESA-N	189.249	2.564	0	50	AFAA	
CCc1ccc(C(F)(F)F)cc1N	149497972	MOJQDGQMSMYUDN-UHFFFAOYSA-N	189.180	2.850	0	50	AFAA	
Oc1ccc([C@@H]2CC2(F)F)cc1	196840350	WKVWPAYFCAHTQL-QMMMGPOBSA-N	170.158	2.515	0	50	AFAA	
COc1ccc2c(c1)[C@@H]1C=C[C@@H]3[C@@H]2[C@@H]31	216404782	JXGLXMDIQUFANU-XKAARJIMSA-N	184.238	2.692	0	50	AFAA	
Cc1ccccc1C1=NCCC1	71773022	LUAKRUZAKPPSEK-UHFFFAOYSA-N	159.232	2.578	0	50	AFAA	
Cc1cccc2c1OC(C)(C)C[C@@H]2O	84150033	NAXIYKQZOZDDSV-JTQLQIEISA-N	192.258	2.590	0	50	AFAA	
C=Cc1cccc(C(F)(F)F)n1	91690800	MLNVMAVEQAQFDF-UHFFFAOYSA-N	173.137	2.743	0	50	AFAA	in-vitro
CC[C@H](C)O[C@H](C)CC	2029766	HHBZZTKMMLDNDN-OCAPTIKFSA-N	130.231	2.600	0	50	AFAA	
CCC(=O)c1c(F)cccc1F	2560631	ISFKUAKHXQLAFN-UHFFFAOYSA-N	170.158	2.558	0	50	AFAA	in-vitro
CC1(C)CC(=O)c2cc(F)ccc2O1	34622396	MPJMDEXLUJRBBJ-UHFFFAOYSA-N	194.205	2.570	0	50	AFAA	in-vitro
CC(C)c1cc(-c2ccncc2)[nH]n1	142246822	LHRQAUKZDXYSQO-UHFFFAOYSA-N	187.246	2.595	0	50	AFAA	
OCc1cccc2ccc(Cl)cc12	147238904	GCJCYKXJAGWMSJ-UHFFFAOYSA-N	192.645	2.986	0	50	AFAA	
CC(=O)c1ccc(C)cc1OB(F)F	169805609	KVLIFHJKXWFJKC-UHFFFAOYSA-N	197.977	2.500	0	50	AFAA	
CCCCC(=O)CCC	1675967	YWXLSHOWXZUMSR-UHFFFAOYSA-N	128.215	2.546	0	50	AFAA	biogenic,in-vitro
CC1=CC[C@@H](C(C)(C)OC=O)CC1	2038847	IPYLQIQMGUZFCK-SNVBAGLBSA-N	182.263	2.684	0	50	AFAA	endogenous,in-man
CC(C)CCNCc1cccs1	4661882	YDLXFIXQFGJXSS-UHFFFAOYSA-N	183.320	2.884	0	50	AFAA	
Cc1ccc(-c2ccon2)cc1	15442908	BRTGAZAKSSGEBJ-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	
CC(C)(C)OC(=O)N[C@@H]1CC=CCC1	34622480	IRBIWNJTHWLIMD-SECBINFHSA-N	197.278	2.620	0	50	AFAA	
O=C1CCOc2c1ccc1ccccc21	36928520	LKNFBMHMKILLLN-UHFFFAOYSA-N	198.221	2.805	0	50	AFAA	
C[C@H]1CC=C(Cl)CC1	146009753	KTJOJGBCWCZFKW-LURJTMIESA-N	130.618	2.929	0	50	AFAA	
Cc1ccc(N)cc1C(F)F	146132032	XITJOZRWRKVMCL-UHFFFAOYSA-N	157.163	2.515	0	50	AFAA	
C[C@@]1(O)C[C@H]2CC[C@H]1c1ccccc12	248016718	KMLSZFNJMNQIJO-JIMOISOXSA-N	188.270	2.802	0	50	AFAA	
Oc1c(F)ccc(C(F)(F)F)c1F	604221797	JRBABMCOXOLBOS-UHFFFAOYSA-N	198.090	2.689	0	50	AFAA	
Cc1ccc(Br)cc1F	389649	YZFVUQSAJMLFOZ-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
CCC(=O)Nc1c(C)cc(C)cc1C	493227	AQBZEZFDJWSZLE-UHFFFAOYSA-N	191.274	2.960	0	50	AFAA	
O=C(O)c1cc(Cl)c(Cl)s1	1737177	JDBAYLWBVQVMTD-UHFFFAOYSA-N	197.042	2.753	0	50	AFAA	in-vitro
CC[C@](C)(O)CCC(C)C	2039429	HVPGGLNDHUWMLS-VIFPVBQESA-N	144.258	2.584	0	50	AFAA	in-vitro
Clc1ccc([C@H]2CCCNC2)cc1	19088531	GLXKIKPTKUQMAP-JTQLQIEISA-N	195.693	2.807	0	50	AFAA	in-vitro
CC(C)(N)Cc1ccc(Cl)cc1	122765	ZCKAMNXUHHNZLN-UHFFFAOYSA-N	183.682	2.620	0	50	AFAA	in-man
CCOC(=O)/C=C(\C)c1ccccc1	389554	BSXHSWOMMFBMLL-MDZDMXLPSA-N	190.242	2.653	0	50	AFAA	in-vitro
c1ccc(CCc2ccccn2)cc1	1675464	NIJWAAUHTPDGOM-UHFFFAOYSA-N	183.254	2.867	0	50	AFAA	
C/C(=C\C1CCCCC1)C(=O)O	34349509	MEKATFFSLMQMRX-BQYQJAHWSA-N	168.236	2.598	0	50	AFAA	
Cc1cc(C)c2c(c1C)OCCC2=O	36928532	GADBCKYQDPZHNJ-UHFFFAOYSA-N	190.242	2.577	0	50	AFAA	
CC(C)Oc1cc(Cl)ccc1O	95710679	MNXMTXUDXVRPES-UHFFFAOYSA-N	186.638	2.833	0	50	AFAA	
COCCCOc1cccc(C)c1C	169725177	WVFNSGFBSSNJCX-UHFFFAOYSA-N	194.274	2.719	0	50	AFAA	
C[C@]12C[C@@H]3[C@H](c4ccccc41)[C@H]32	257357874	QNNOVYZSTZHNLJ-QTKMDUPCSA-N	156.228	2.691	0	50	AFAA	
Cc1ccc(-c2nccn2C)cc1F	642883458	YZGXANNUOMKQEQ-UHFFFAOYSA-N	190.221	2.535	0	50	AFAA	
Cc1c(F)cccc1Cl	164391	FNPVYRJTBXHIPB-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	
c1ccc(-c2n[nH]c3c2CCCC3)cc1	5117431	HZICBKDUOSCVSH-UHFFFAOYSA-N	198.269	2.956	0	50	AFAA	
CC(C)(C)c1ccc2c(c1)NCC2	113080415	FXADKCMBPNFSJC-UHFFFAOYSA-N	175.275	2.952	0	50	AFAA	
Cc1ccc(C(=O)C(C)(C)C)cc1N	398934	AXYRXJQGLLQYIA-UHFFFAOYSA-N	191.274	2.806	0	50	AFAA	
C[C@@]12CCCC[C@H]1CC(=O)CC2	1730030	QAFCUHJMKAQBFU-ONGXEEELSA-N	166.264	2.936	0	50	AFAA	
C1CCN[C@H](C2CCCC2)CC1	3734931	RXJMMNCJZHYPRD-NSHDSACASA-N	167.296	2.709	0	50	AFAA	in-vitro
CCCCCC[C@@H]1OC(=O)C[C@H]1C	5820598	XNRLAEXLQFIKEY-ZJUUUORDSA-N	184.279	2.908	0	50	AFAA	endogenous,in-man
Fc1cc(Cl)cc(F)c1S	40571922	FRJVNMNZFBLJFD-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
CC[C@@H](C)C(=O)c1ccccc1OC	82561346	WJHUYMISWHPUSX-SECBINFHSA-N	192.258	2.924	0	50	AFAA	
CC(C)CCOc1ccccc1C=O	1695465	YWRAJEBRXBINMA-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	in-vitro
Cc1ccc2ccc(C=O)cc2c1	2023204	NLKUMKLMVSUUTN-UHFFFAOYSA-N	170.211	2.961	0	50	AFAA	
CC(C)(C)P(O)C(C)(C)C	2507493	RKTKWZAIKQNOIU-UHFFFAOYSA-N	162.213	2.973	0	50	AFAA	in-vitro
Clc1ccc(C[C@@H]2CCCN2)cc1	2582600	IQGVUZCAENHORR-NSHDSACASA-N	195.693	2.635	0	50	AFAA	in-vitro
Cc1cccc(Cl)c1F	2584262	LHPJOUKIBAEPMW-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
CCCc1sc2ccccc2[n+]1C	2871027	LALRHFKFZBUILP-UHFFFAOYSA-N	192.307	2.678	0	50	AFAA	
CC[C@H](c1ccccc1)[C@H]1CCCN1	3732317	LISOICDQKSFEOD-CHWSQXEVSA-N	189.302	2.932	0	50	AFAA	in-vitro
Clc1cc(Cl)c2nccn2c1	5066567	ZAHCPJDXWPIZSL-UHFFFAOYSA-N	187.029	2.641	0	50	AFAA	in-vitro
COc1ccc(-c2ccncc2)cc1	8632712	BDXPUDLCSHDVGK-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
CC(C)Cn1ccc2c(N)cccc21	66442573	BKKXESNMFUEENN-UHFFFAOYSA-N	188.274	2.880	0	50	AFAA	biogenic
CCC[C@H]1CC[C@H](C(=O)O)CC1	100004114	QCNUKEGGHOLBES-DTORHVGOSA-N	170.252	2.678	0	50	AFAA	
CC1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216396954	NCKSEMZAJDGZDW-RCWTZXSCSA-N	144.217	2.551	0	50	AFAA	
Clc1ccc(Cl)cc1	388507	OCJBOOLMMGQPQU-UHFFFAOYSA-N	147.004	2.993	0	50	AFAA	biogenic,in-man
CCCCCC[C@H]1OC[C@@H](C)O1	1693630	GFNFPBSXMBRHRU-ZJUUUORDSA-N	172.268	2.718	0	50	AFAA	endogenous,in-man
CCC[C@H](O)c1ccc(F)cc1	2168955	IRZIMCQXZSILPU-JTQLQIEISA-N	168.211	2.659	0	50	AFAA	in-vitro
CCCC[C@@H](O)Cc1ccccc1	2168957	JIYIWMCPWCFVCA-GFCCVEGCSA-N	178.275	2.780	0	50	AFAA	
Nc1cc(F)c(Cl)cc1Cl	2511037	DKMSPQQQAXTFLP-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
Cc1ccc(-n2cccc2C=O)cc1C	2582732	RYKLHFRNQYWPQZ-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
NCc1cccc(-c2cccs2)c1	12370291	PZXHYHVAVDOMOR-UHFFFAOYSA-N	189.283	2.874	0	50	AFAA	in-vitro
CC1(C)Sc2ccccc2NC1=O	27188480	KQXBYDQIOLXEDZ-UHFFFAOYSA-N	193.271	2.509	0	50	AFAA	
c1ccc(-c2nccn2C2CC2)cc1	204490056	DKVZTJHLOGEWBW-UHFFFAOYSA-N	184.242	2.885	0	50	AFAA	
CC(C)CCC[C@H](C)CCN	34070750	PPKSYRUVTABEIE-JTQLQIEISA-N	157.301	2.798	0	50	AFAA	in-vitro
CC[C@H](C)C1CCC(N)CC1	85210586	PVQLHUCSNDRLDP-IDKOKCKLSA-N	155.285	2.550	0	50	AFAA	
O=C1CCC[C@H]1C(=O)C1CCCCC1	221133317	MWEMZQFUJRBSQK-SNVBAGLBSA-N	194.274	2.505	0	50	AFAA	
CC(C)S[C@@H]1CC(=O)CC[C@H]1C	725363434	YNSYIWOXYWHBCC-PSASIEDQSA-N	186.320	2.886	0	50	AFAA	
Cc1cc(=O)cc(-c2ccccc2)o1	236314	PEYODCCEJQCEBL-UHFFFAOYSA-N	186.210	2.615	0	50	AFAA	
C[C@@H]1CCCN1C1=CCCCC1	3070184	BHPIFKGSQOHIII-SNVBAGLBSA-N	165.280	2.929	0	50	AFAA	
COc1cncc(-c2ccccc2)c1	47211962	AJKQNXMXZIIQRJ-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
CC[C@H](C)C(=O)c1ccccc1OC	82561347	WJHUYMISWHPUSX-VIFPVBQESA-N	192.258	2.924	0	50	AFAA	
O=C1CC(Sc2ccccc2)C1	536949600	AGCHJUMIEFLHIP-UHFFFAOYSA-N	178.256	2.510	0	50	AFAA	
Cc1n[nH]cc1-c1ccc(F)c(F)c1	725272699	UDVXXJTYPUJURM-UHFFFAOYSA-N	194.184	2.663	0	50	AFAA	
Cc1ccc(C)c(Cl)c1	1690023	KZNRNQGTVRTDPN-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	in-vitro
Fc1ccccc1[C@H]1CCCCN1	3734626	TVVQOANABUGGFL-LLVKDONJSA-N	179.238	2.640	0	50	AFAA	in-vitro
CC12C[C@@H]3C[C@H](C1)CC(CO)(C3)C2	12416560	JMYHSHBMMJZDNA-ZYANWLCNSA-N	180.291	2.585	0	50	AFAA	
BrC1=C[C@H]2CC[C@@H]1C2	63363109	YFZLLLGFQCVYCK-NTSWFWBYSA-N	173.053	2.695	0	50	AFAA	
Cc1cc2cc[nH]c2c(Cl)n1	71245169	LJOHJVFZZKPMKE-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
CC[C@@H](O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	197913933	KRNBCGJRVQDZBV-UKKRHICBSA-N	182.307	2.830	0	50	AFAA	
CSc1nc(Cl)cc(Cl)n1	119524	FCMLONIWOAGZJX-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	in-vitro
COc1cccc(-c2cscn2)c1	1520210	RJKPLTGRSPEYOQ-UHFFFAOYSA-N	191.255	2.819	0	50	AFAA	in-vitro
O=Cc1cccc(F)c1C(F)(F)F	2528618	YYQGKGKDRPRFFV-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	
OCCc1cc(Cl)cc(Cl)c1	4254609	HTPYSVJHLUKSRE-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
Cc1ccc2[nH]c(C=O)c(C)c2c1	4503363	XFYUNHFBHYCXIN-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	in-vitro
CC(=O)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	100068992	NGTMQRCBACIUES-LPEHRKFASA-N	166.264	2.648	0	50	AFAA	
COc1cc(C)c(Cl)cc1C	141903661	PDOPWXBXJAMQLL-UHFFFAOYSA-N	170.639	2.965	0	50	AFAA	
Oc1ccc(Cl)c2c1CCC2	1122	ATAJVFBUUIBIEO-UHFFFAOYSA-N	168.623	2.534	0	50	AFAA	in-man
Clc1ccc(Cn2ccnc2)cc1	161401	RPLWYOLCHGTNSX-UHFFFAOYSA-N	192.649	2.585	0	50	AFAA	in-vivo
Cc1ccc(C=O)c(NC(C)C)c1	3080771	OIAADDSDGQPJSL-UHFFFAOYSA-N	177.247	2.628	0	50	AFAA	
c1ccc([C@@H]2CCCNCC2)cc1	5698944	AHKQOPMYYACTFC-GFCCVEGCSA-N	175.275	2.544	0	50	AFAA	in-vitro
Clc1ccc(C2=NCCC2)cc1	5862708	RMQRHIVCPGFNHY-UHFFFAOYSA-N	179.650	2.923	0	50	AFAA	in-vitro
Cc1[nH]c2ccccc2c1CN(C)C	394962	AJNMXMZCRHTBEH-UHFFFAOYSA-N	188.274	2.538	0	50	AFAA	in-vitro
CC1CCC(C)CC1	1677086	QRMPKOFEUHIBNM-UHFFFAOYSA-N	112.216	2.833	0	50	AFAA	biogenic,in-vitro
CC1=Cc2ccccc2C1	2038822	YSAXEHWHSLANOM-UHFFFAOYSA-N	130.190	2.646	0	50	AFAA	
CCCN(N=O)c1ccccc1	39343436	NAUHUTWNLSBKCR-UHFFFAOYSA-N	164.208	2.584	0	50	AFAA	
CC[C@@H](C)N1Cc2ccccc2C1=N	100745807	RFTHZWUILKNFAY-SECBINFHSA-N	188.274	2.626	0	50	AFAA	
CCc1ccc2c(c1)C(=O)[C@@H](CC)O2	113208590	UEQPDMOACZOVKZ-SNVBAGLBSA-N	190.242	2.603	0	50	AFAA	
COc1cccc(Cl)c1C	403412	LTVRGAWOEOKGJZ-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	
CCCC[C@@H]1CCCCC(=O)O1	1849844	YKVIWISPFDZYOW-SECBINFHSA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
FC(F)(F)c1cccs1	2541355	FKGYFHXXFBKLNH-UHFFFAOYSA-N	152.140	2.767	0	50	AFAA	in-vitro
O=Cc1ccc(-c2ccsc2)o1	4312906	GYMRFFNBNAMYNM-UHFFFAOYSA-N	178.212	2.821	0	50	AFAA	
CC[C@H](C)Oc1ccc(C=O)cc1	5656393	XQCGUGAYXITWSF-VIFPVBQESA-N	178.231	2.676	0	50	AFAA	
CCNc1cccc(NCC)c1	32190044	BZXUWOAUYCBLGL-UHFFFAOYSA-N	164.252	2.550	0	50	AFAA	in-vitro
CC(=O)c1cccc(Cl)c1F	12359220	ZHDLNEIXOUIAQO-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
Cc1ccc(C(C)C)c(O)c1C=O	37628596	KBHBGCGYQBSXRO-UHFFFAOYSA-N	178.231	2.637	0	50	AFAA	
COc1ccc2nc(S)sc2c1	45238197	WBKYNVBTKLKJBG-UHFFFAOYSA-N	197.284	2.594	0	50	AFAA	
CC(=O)c1ccc(Cl)nc1Cl	71617514	XOEFQKGFPDZVKF-UHFFFAOYSA-N	190.029	2.591	0	50	AFAA	in-vitro
O=Cc1cc(F)c(F)c2ccoc12	82395549	MMMVTAXDPBZWAM-UHFFFAOYSA-N	182.125	2.524	0	50	AFAA	
C1=CCC[C@@H]2C[C@@H]2CC1	95884141	YWIJRSGCJZLJNV-DTORHVGOSA-N	122.211	2.753	0	50	AFAA	
C1CC[C@]23[C@H]4[C@H]2CCC[C@@]43C1	101044065	OYYRPJVMHQFXKK-VPOLOUISSA-N	148.249	2.977	0	50	AFAA	
CNC(=O)c1c(C)ccc2ccccc12	397612	VUSJNQFBXBDQQI-UHFFFAOYSA-N	199.253	2.508	0	50	AFAA	
CC(C)CC(=O)Cc1ccccc1	1591826	DTYGTEGDVPAKDA-UHFFFAOYSA-N	176.259	2.844	0	50	AFAA	endogenous,in-man
Cc1cc(O)ccc1C(C)C	1691011	IJALWSVNUBBQRA-UHFFFAOYSA-N	150.221	2.824	0	50	AFAA	biogenic,in-vitro
O=C(O)CCCCc1cccs1	2517106	OQFTZRHAQGXEQU-UHFFFAOYSA-N	184.260	2.546	0	50	AFAA	in-vitro
Cc1cccc(-n2cccc2C=O)c1C	2582721	AZMITBLYRIEWJT-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
CC[C@@H](c1ccccc1)[C@@H](C)O	3137216	LHAADWIWLYETCI-MWLCHTKSSA-N	164.248	2.561	0	50	AFAA	
COc1ccc(-c2ccccc2)cn1	47211954	QDCCBGFIBKJXNF-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
c1ccc2c(NC[C@@H]3CO3)cccc2c1	200158904	XAAQUYNDCDCWBJ-LLVKDONJSA-N	199.253	2.651	0	50	AFAA	
c1ccc(CNC2(C3CC3)CC2)cc1	306710247	WCQZZPICAWYHIY-UHFFFAOYSA-N	187.286	2.719	0	50	AFAA	
CC(=O)Nc1ccc(C(C)C)cc1	145439	BQZWLSZGPBNHDA-UHFFFAOYSA-N	177.247	2.768	0	50	AFAA	
CCCc1ccc(C(C)=O)cc1	1697713	ZNBVIYMIVFKTIW-UHFFFAOYSA-N	162.232	2.842	0	50	AFAA	in-vitro
c1cc2c(s1)CCCC2	2033949	CBKDCOKSXCTDAA-UHFFFAOYSA-N	138.235	2.627	0	50	AFAA	
Cc1nc(Br)sc1C	19702750	SOFNZMRISCENSZ-UHFFFAOYSA-N	192.081	2.522	0	50	AFAA	in-vitro
O[C@@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3	43762216	MBHPMBWAFUVWFM-FRRDWIJNSA-N	188.270	2.590	0	50	AFAA	
CC(C)(C)c1cccc(CCCN)c1	204779506	JLGDQYLMJOLNCK-UHFFFAOYSA-N	191.318	2.875	0	50	AFAA	
C1=C(c2cccs2)C[C@H]2CC[C@H]1N2	300901283	IZFSFEUDCDILME-NXEZZACHSA-N	191.299	2.656	0	50	AFAA	
N[C@H](c1ccccc1)c1cccs1	1580212	MUAFFFYJFXPGHN-LLVKDONJSA-N	189.283	2.796	0	50	AFAA	in-vitro
Nc1ccccc1N1CCCCCC1	2507949	MEZCGYFNGBWOFA-UHFFFAOYSA-N	190.290	2.649	0	50	AFAA	in-vitro
CSc1ccccc1[C@@H]1CCCN1	3732328	XLTYHQGKUJLXRU-JTQLQIEISA-N	193.315	2.833	0	50	AFAA	in-vitro
O[C@@H]1CC[C@@]23CCCC[C@]2(CC3)C1	101036662	GKVCHKMWBWGAAV-UTUOFQBUSA-N	180.291	2.872	0	50	AFAA	
Oc1ccc(SC2CC2)cc1	147558155	ICIWEHOQZAWDHA-UHFFFAOYSA-N	166.245	2.647	0	50	AFAA	
Cc1cnn(C(C)(C)C)c(=S)c1	536957651	JHFPVOJFYJDIEQ-UHFFFAOYSA-N	182.292	2.676	0	50	AFAA	
CCCCC(=O)c1ccc(O)cc1	1681257	ZKCJJGOOPOIZTE-UHFFFAOYSA-N	178.231	2.765	0	50	AFAA	biogenic,in-vitro
Nc1cc(Cl)ccc1N1CCCC1	1726644	MWDWRKMVOHRBHW-UHFFFAOYSA-N	196.681	2.522	0	50	AFAA	in-vitro
CCCCOC(=O)CCCC	1850963	OKJADYKTJJGKDX-UHFFFAOYSA-N	158.241	2.520	0	50	AFAA	endogenous,in-man
Cc1ccc(C(F)(F)F)c(N)c1	2540374	HYQKJEMNTMFLJA-UHFFFAOYSA-N	175.153	2.596	0	50	AFAA	
CC(C)/C(=C\C(=O)O)c1ccccc1	5293630	XXGKKUISXOKYDJ-DHZHZOJOSA-N	190.242	2.811	0	50	AFAA	
C1=CC[C@@H]2[C@@H](C1)[C@H]1CC[C@@H]2C1	95878022	YPOHZFOZYNRWKX-VLEAKVRGSA-N	148.249	2.999	0	50	AFAA	
CCn1c(=N)sc2cc(C)ccc21	196367888	ANFZLIZLRYWAJH-UHFFFAOYSA-N	192.287	2.511	0	50	AFAA	
CC(=O)O[C@@H](C)[C@@H](C)c1ccccc1	409751	RRPZBUZEYVUSEG-ZJUUUORDSA-N	192.258	2.742	0	50	AFAA	
S=c1[nH]ccc2ccccc12	1648613	IOYIDSMWPLNHRC-UHFFFAOYSA-N	161.229	2.897	0	50	AFAA	in-vitro
OCn1c2ccccc2c2ccccc21	1841256	LRQYFGXOJXXKGQ-UHFFFAOYSA-N	197.237	2.744	0	50	AFAA	
Clc1ccccc1C1CCNCC1	2577353	LIQZVQFEBKPDRL-UHFFFAOYSA-N	195.693	2.807	0	50	AFAA	in-vitro
Clc1ccc2c(n1)CCCC2	26507344	ZUXMRCHYHAWERW-UHFFFAOYSA-N	167.639	2.614	0	50	AFAA	in-vitro
CC(C)CN[C@@H]1CCCc2[nH]ccc21	306346327	FPGFPFQCZGPLBQ-GFCCVEGCSA-N	192.306	2.638	0	50	AFAA	
C(=C/c1ccccn1)\c1ccccn1	3877523	HKEOCEQLCZEBMK-BQYQJAHWSA-N	182.226	2.647	0	50	AFAA	in-vitro
C[C@@H](CC(=O)O)C1CCCCC1	6175376	CDPQZLVBRUMMRQ-QMMMGPOBSA-N	170.252	2.678	0	50	AFAA	in-vitro
CC1=NCCc2c1[nH]c1ccccc21	13130932	CWOYLIJQLSNRRN-UHFFFAOYSA-N	184.242	2.533	0	50	AFAA	endogenous,in-man
CC1(C)CCC[C@@](C)(CN)C1	34415013	PZVANPGBOPAOIK-SNVBAGLBSA-N	155.285	2.552	0	50	AFAA	
C[C]1[C](C)[C](C)[C](C)[C]1C	100009672	CWGVZWICOCBBLO-UHFFFAOYSA-N	135.230	2.972	0	50	AFAA	
Cc1ccccc1C[C@H]1CCCNC1	2555467	PKKKUNQUYXLKBK-GFCCVEGCSA-N	189.302	2.537	0	50	AFAA	in-vitro
C[C@@H](C(=O)O)C1CCC(F)(F)CC1	139566026	USXTVXJALWOBMF-ZCFIWIBFSA-N	192.205	2.533	0	50	AFAA	
C[Si](C)(C)C1C=CC=C1	169743357	VMFHCJPMKUTMMQ-UHFFFAOYSA-N	138.286	2.821	0	50	AFAA	in-vitro
NCc1cc(F)c(Cl)c(Cl)c1	263625035	WEXCRFQCEZKRHF-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	
CCOc1cc(Cl)ccc1[C@H](C)N	601014839	ZAVBWPZQNFKXIK-ZETCQYMHSA-N	199.681	2.758	0	50	AFAA	
CC(C)S[C@H]1CC(=O)CC[C@H]1C	725363437	YNSYIWOXYWHBCC-SCZZXKLOSA-N	186.320	2.886	0	50	AFAA	
Oc1ccc(Cl)c2cccnc12	1209	CTQMJYWDVABFRZ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	biogenic,in-man
Fc1ccc(F)c(Cl)c1	164628	XWCKSJOUZQHFKI-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
COC(=O)[C@H]1CC(C)(C)CC1=C(C)C	45028085	GHOJLGXASLICDC-JTQLQIEISA-N	196.290	2.932	0	50	AFAA	
Nc1cc(-c2cccc(C3CC3)c2)[nH]n1	1535654238	RDPCDGZLNFCXTF-UHFFFAOYSA-N	199.257	2.536	0	50	AFAA	
CCC[C@@H]1CCO[C@@H](C)S1	157427	GKGOLPMYJJXRGD-HTQZYQBOSA-N	160.282	2.655	0	50	AFAA	endogenous,in-man
CCc1ccccc1Cl	1698677	CVGAWKYSRYXQOI-UHFFFAOYSA-N	140.613	2.902	0	50	AFAA	in-vitro
Cc1cc(Cc2ccccc2)ccn1	5419672	FDFSVELZJFUAKL-UHFFFAOYSA-N	183.254	2.981	0	50	AFAA	
CC(C)(C)NCc1ccccc1F	6882596	ZMQGKSWOGQOQCA-UHFFFAOYSA-N	181.254	2.714	0	50	AFAA	in-vitro
Cc1ccc([C@H]2NCCCS2)cc1	33876544	PYBMAVUTIGSTJM-NSHDSACASA-N	193.315	2.720	0	50	AFAA	
COCC1C2=CC=CC=C1C=CC=C2	45027867	RKRLJNDFSMTTAP-UHFFFAOYSA-N	186.254	2.798	0	50	AFAA	
C[C@@H]1CCC[C@]2(C)C[C@@H]12	216366716	QOWCBKMQPRAPGD-HRDYMLBCSA-N	124.227	2.833	0	50	AFAA	
CCS[C@@H]1CC(=O)CCC1(C)C	725359031	CBLJLSRWXKRIJH-SECBINFHSA-N	186.320	2.887	0	50	AFAA	
COc1cc(C(F)(F)F)ccc1F	2382256	AXEAQZIYCQTHQV-UHFFFAOYSA-N	194.127	2.853	0	50	AFAA	in-vitro
Oc1ccccc1-c1ccco1	16948324	HMSYRKLORAGEJP-UHFFFAOYSA-N	160.172	2.652	0	50	AFAA	in-vitro
Cc1ccc2c(c1)N[C@H](C)CC2	30834282	XIFZARBGEUHEHW-SECBINFHSA-N	161.248	2.742	0	50	AFAA	
O=C(O)C1C2=CC=CC=C1CCCC2	45028047	FPUPECOQXRVYDR-UHFFFAOYSA-N	190.242	2.684	0	50	AFAA	
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	100028042	KGEKLUUHTZCSIP-JFGNBEQYSA-N	196.290	2.764	0	50	AFAA	biogenic,in-man
CC1=C[C@H]2CC[C@H]1[C@]2(O)C(C)(C)C	101053658	QJMNKBVOPMKMOF-FOGDFJRCSA-N	180.291	2.750	0	50	AFAA	
Clc1cc2[nH]cc(Cl)c2cn1	514253240	MLMFBOJJPAILLX-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	
CC(C)(N)c1ccccc1C1CC1	953000909	NDUCWKOYQYATAR-UHFFFAOYSA-N	175.275	2.758	0	50	AFAA	
ClC1(Cl)CCC[C@H]2C[C@@H]21	1760810	MDFVNTKXKMMRJJ-WDSKDSINSA-N	165.063	2.980	0	50	AFAA	in-vitro
Cc1cccc(-n2ccc(C=O)c2)c1C	2545443	MRJFBWGPOOCWTO-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
NCCC1CCCCCCC1	19090232	CYLNFXZMOWHGFB-UHFFFAOYSA-N	155.285	2.696	0	50	AFAA	in-vitro
Fc1ccc(C2CC2)cc1	59115721	ZDBHNCUQFBFMFS-UHFFFAOYSA-N	136.169	2.703	0	50	AFAA	in-vitro
C1=CC2(CC2)c2ccccc21	68569613	XTGPJCNIOPWATL-UHFFFAOYSA-N	142.201	2.745	0	50	AFAA	
O=Cc1ccc(Cl)c(F)c1Cl	95836209	SABAFIAZCVXLNN-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
CC1=CC[C@H]2C[C@H]1C2(C)C	100024175	GRWFGVWFFZKLTI-DTWKUNHWSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
O=C1CCCc2c(Cl)cc(F)cc21	104506188	WHLBPEHNNPKLEE-UHFFFAOYSA-N	198.624	2.998	0	50	AFAA	
C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2S1	245256743	SFGSZMRVJPJBAX-KHQFGBGNSA-N	184.304	2.640	0	50	AFAA	
C1=C[C@@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]2CSC[C@H]12	253597081	ZTXBUXQLGMIXBD-IXXAWXHISA-N	190.311	2.584	0	50	AFAA	
CCCOc1c(C)cc(O)cc1C	261493859	KVFMVMLYCBQCJL-UHFFFAOYSA-N	180.247	2.798	0	50	AFAA	
C[C@H]1Cc2cc(Cl)ccc2C1=O	40442714	RNMXBENXOQYACE-LURJTMIESA-N	180.634	2.715	0	50	AFAA	
OC1(C2=CCCS2)CCCCC1	43198849	TUYMBAWAPHGMAK-UHFFFAOYSA-N	184.304	2.702	0	50	AFAA	
COC(=O)C1=C(C)[C@H](C(C)C)CC1	43763003	LWFVWEXWVXJUKE-VIFPVBQESA-N	182.263	2.542	0	50	AFAA	
COc1c(C=O)cccc1C(C)(C)C	139568114	ULCMCQUDKLEZRT-UHFFFAOYSA-N	192.258	2.805	0	50	AFAA	
O=Cc1c[nH]c2ccc(Cl)cc12	164246	YXEXOIGXNYITQH-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
CC[C@](C)(O)CCCC(C)C	2041265	DLHQZZUEERVIGQ-JTQLQIEISA-N	158.285	2.974	0	50	AFAA	endogenous,in-man
O=Cc1cccc(-c2ccccn2)c1	2583838	SAPNGHSAYQXRPG-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
CC[C@H](O)[C@H](C)c1ccccc1	3137125	ZAVUCMNPDULTMU-KOLCDFICSA-N	164.248	2.561	0	50	AFAA	
c1ccc(COc2ccccn2)cc1	13281462	FMBDGKGJYMSJKF-UHFFFAOYSA-N	185.226	2.661	0	50	AFAA	in-vitro
C[C@@H]1CC=CC[C@H]1C	71785238	FEYLYTBPPCYZLO-HTQZYQBOSA-N	110.200	2.609	0	50	AFAA	
CCCCSC[C@@H](NC)C1CC1	81770029	OBDGSSKFWIZFEM-SNVBAGLBSA-N	187.352	2.518	0	50	AFAA	
C[C]1[CH][C]2[C]([CH]1)[C@H]1CC[C@H]2C1	104297771	KIPPCLGGMKKDNF-IUCAKERBSA-N	145.225	2.582	0	50	AFAA	
Cc1c(Cl)cc(Cl)cc1CN	263623439	HLWDPAGXTBNODX-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CCCC(=O)O[C@H](C)CCC	2001176	DJOCFLQKCMWABC-MRVPVSSYSA-N	158.241	2.518	0	50	AFAA	endogenous,in-man
CCOc1ccc(Cl)cc1C(C)=O	20136116	CUJSSHKRAGBRJC-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	in-vitro
Oc1ccc(-c2cccs2)nc1	44121484	WDQKYWOHEGSEMP-UHFFFAOYSA-N	177.228	2.516	0	50	AFAA	in-vitro
COc1ccc2cnc(Cl)cc2c1	95628495	JVYQLLUOCTXIIY-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
c1coc(-c2nc3ccccc3[nH]2)c1	40234	UYJUZNLFJAWNEZ-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	biogenic,in-vitro
CC(C)(C)OC(=O)c1ccccc1	1675334	LYDRKKWPKKEMNZ-UHFFFAOYSA-N	178.231	2.642	0	50	AFAA	in-vitro
COc1cc(C)ccc1Cl	1755576	KBRLTYHUJDMMLI-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
CCc1ccc(CC)cc1	2013555	DSNHSQKRULAAEI-UHFFFAOYSA-N	134.222	2.811	0	50	AFAA	in-vitro
CCCCC[C@@H](O)[C@@H](C)CC	2164174	SWZLKUVKOMLFMU-VHSXEESVSA-N	158.285	2.974	0	50	AFAA	in-vitro
c1coc(-c2ccc3cn[nH]c3c2)c1	2526919	DYIYVKCOAHSLAN-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	in-vitro
CCOc1ccc2ccccc2n1	5139924	AZJQQNWSSLCLJN-UHFFFAOYSA-N	173.215	2.634	0	50	AFAA	
Clc1cccc2c1CCCN2	8699721	BKEUNVPURFJRTB-UHFFFAOYSA-N	167.639	2.698	0	50	AFAA	in-vitro
Cc1ccc2c(c1)[C@H](O)CC(C)(C)O2	11568103	FGOPTVWWFRWXTK-SNVBAGLBSA-N	192.258	2.590	0	50	AFAA	
CCC[C@@H](O)c1cccs1	32005787	LZHDZNURJWUSJN-SSDOTTSWSA-N	156.250	2.582	0	50	AFAA	
CO[C@@H]1CC=C([Si](C)(C)C)CC1	169827577	RZIYUTQRYJNBIT-SECBINFHSA-N	184.355	2.989	0	50	AFAA	
CCC[C@H]1OC[C@@H](c2ccccc2)O1	402192	GJBBUZWNMDTQNB-RYUDHWBXSA-N	192.258	2.901	0	50	AFAA	
CCOc1cccc(F)c1OCC	90471625	CDXFDHFMNGZBGA-UHFFFAOYSA-N	184.210	2.623	0	50	AFAA	
CCCCC1(O)CCCCC1	1589680	RCHLXMOXBJRGNX-UHFFFAOYSA-N	156.269	2.872	0	50	AFAA	
Brc1ccsc1	1626895	XCMISAPCWHTVNG-UHFFFAOYSA-N	163.039	2.511	0	50	AFAA	in-vitro
CC(C)=CCC[C@@H](C)CC(=O)O	2040427	GJWSUKYXUMVMGX-SECBINFHSA-N	170.252	2.844	0	50	AFAA	endogenous,in-man
CC(=O)CCSc1ccc(F)cc1	19089328	OBEQFWIFNCWDBF-UHFFFAOYSA-N	198.262	2.897	0	50	AFAA	in-vitro
Cc1cccc(C(F)(F)F)c1O	34343595	PISMFZKNXHOJFO-UHFFFAOYSA-N	176.137	2.719	0	50	AFAA	
Cc1cccc(C)c1[C@H]1CCCN1	72201465	XDBWPROXDXLPDU-LLVKDONJSA-N	175.275	2.728	0	50	AFAA	in-vitro
CSc1cnc(Cl)c(C)c1	95616441	KMKFRHMIDLVVRV-UHFFFAOYSA-N	173.668	2.765	0	50	AFAA	
O=C(O)/C=C/c1ccc(C(F)F)cc1	124600851	DVDVJUNZQKLVDE-ZZXKWVIFSA-N	198.168	2.722	0	50	AFAA	
Fc1ccccc1CN1CC=CCC1	665887152	ASNUCBSEHWTOBO-UHFFFAOYSA-N	191.249	2.588	0	50	AFAA	
C=Cc1ccccc1Cl	1561519	ISRGONDNXBCDBM-UHFFFAOYSA-N	138.597	2.983	0	50	AFAA	in-vitro
CC(C)C[C@H](O)Cc1ccccc1	1849801	IUADYGVMSDKSMB-LBPRGKRZSA-N	178.275	2.636	0	50	AFAA	endogenous,in-man
CC(C)[C@H]1CC[C@@H](C)CC1=O	3860577	NFLGAXVYCFJBMK-RKDXNWHRSA-N	154.253	2.648	0	50	AFAA	biogenic,in-man
CCc1ccc([C@@H](C)CC(=O)O)cc1	11628740	FJDYPWACWUQHKF-VIFPVBQESA-N	192.258	2.827	0	50	AFAA	in-vitro
CCOCc1cccc(Cl)c1	95495759	VGIVTNAZPRDSGW-UHFFFAOYSA-N	170.639	2.877	0	50	AFAA	in-vitro
CC(C)([C@H]1CCCCN1)C(F)(F)F	1857783374	IXCCQXALYNOYLR-SSDOTTSWSA-N	195.228	2.717	0	50	AFAA	
c1ccc(CNc2ccncc2)cc1	265744	LCUREJHJUJCKQS-UHFFFAOYSA-N	184.242	2.694	0	50	AFAA	in-vitro
CCOc1cccc(OCC)c1C	393626	ZJCYULYFGMNBIQ-UHFFFAOYSA-N	180.247	2.792	0	50	AFAA	
Cc1ccc(C(C)(C)CC(=O)O)cc1	2518298	LXMASNUOAKLCJK-UHFFFAOYSA-N	192.258	2.747	0	50	AFAA	in-vitro
S=c1[nH]c2ccc(Cl)cc2[nH]1	3881191	ZZIHEYOZBRPWMB-UHFFFAOYSA-N	184.651	2.879	0	50	AFAA	in-vitro
CC(=S)Nc1ccc(F)cc1	9086570	YRHITILCFONAAW-UHFFFAOYSA-N	169.224	2.585	0	50	AFAA	
c1ccc(Nc2nccs2)cc1	12394436	OGVGQYZRJXSMGC-UHFFFAOYSA-N	176.244	2.887	0	50	AFAA	in-vitro
Cc1c(N)ccc(Cl)c1Cl	38537089	NMIWDZYCBUCFON-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	in-vitro
CCS[C@H]1CC(=O)CCC1(C)C	725359032	CBLJLSRWXKRIJH-VIFPVBQESA-N	186.320	2.887	0	50	AFAA	
CCCCOc1cccc(O)c1	1668532	VGIJZDWQVCXVNL-UHFFFAOYSA-N	166.220	2.571	0	50	AFAA	in-vitro
CC(C)Oc1cccc(F)c1	2545255	INDGWZOOYLDIPO-UHFFFAOYSA-N	154.184	2.613	0	50	AFAA	in-vitro
CCCOc1ccc(Cl)cc1C=O	2558309	CRZNXLNLEMYCCI-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	in-vitro
CC[C@H](C)c1cnc(C)c(C)n1	32152461	ZTPIKPFNCVSISS-ZETCQYMHSA-N	164.252	2.607	0	50	AFAA	
Cc1cc(Cl)c2cccnc2n1	66323228	ANAARUOUJJHNRR-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
Cc1ccc2[nH]c3c(c2c1)CCC3=O	210083	ZMCWEOAISQPYOU-UHFFFAOYSA-N	185.226	2.605	0	50	AFAA	biogenic
CCSC(=S)Nc1ccccn1	38890006	ZCXHKAIAVJUBPJ-UHFFFAOYSA-N	198.316	2.532	0	50	AFAA	in-vitro
CC(C)C[C@](C)(O)c1ccccc1N	147286110	VIPRCXZSMIWMGB-LBPRGKRZSA-N	193.290	2.522	0	50	AFAA	
CC(C)(C)c1cc(Cl)ncc1N	238118666	WRKNVVQKQYDYLB-UHFFFAOYSA-N	184.670	2.615	0	50	AFAA	
CC1(C)C[C@H](c2ccccc2)CN1	258118467	IFPNGAFTQDMZDA-NSHDSACASA-N	175.275	2.542	0	50	AFAA	
CCc1ccc(NC(C)=O)cc1Cl	398792	RCVRHLVQBHIZFY-UHFFFAOYSA-N	197.665	2.861	0	50	AFAA	
CC[C@@H](C)[C@@H](CO)c1ccccc1	1648969	BPCBJIKKAINGQY-ZYHUDNBSSA-N	178.275	2.809	0	50	AFAA	
CCNc1cccc(C)c1C	2166885	IILPUHXLVPEPAV-UHFFFAOYSA-N	149.237	2.735	0	50	AFAA	in-vitro
Cc1cnc2c(c1)C(=O)CC(C)(C)C2	4828225	NFEXTMYHUODAGU-UHFFFAOYSA-N	189.258	2.545	0	50	AFAA	
C[C@H]1CNc2cc(Cl)ccc2O1	19769971	CEDHFNZEZCCEMX-LURJTMIESA-N	183.638	2.533	0	50	AFAA	
COC(=O)[C@@H]1CC(C)(C)CC1=C(C)C	45028086	GHOJLGXASLICDC-SNVBAGLBSA-N	196.290	2.932	0	50	AFAA	
c1ccc(CN2CCC[C@H]3C[C@@H]32)cc1	223795315	DDEYQFKTFZUCNW-STQMWFEESA-N	187.286	2.671	0	50	AFAA	
CCC(C)(C)Br	1586302	JOUWCKCVTDSMHF-UHFFFAOYSA-N	151.047	2.570	0	50	AFAA	
Cc1cc(C)c(C)s1	1995153	QKZJQIHBRCFDGQ-UHFFFAOYSA-N	126.224	2.673	0	50	AFAA	in-vitro
CCC[C@@H](C)c1sc(=N)n(C)c1C	5310805	BEPCUHGWSSMYTI-SSDOTTSWSA-N	198.335	2.778	0	50	AFAA	
C/C=C\[C@H](C)CC	71775221	MBNDKEPQUVZHCM-FXXDRWHHSA-N	98.189	2.609	0	50	AFAA	
O=C(O)C12CC3C[C@@H](CC[C@H](C3)C1)C2	100058987	STNYGMDZVYBFLR-XTQFYOIMSA-N	194.274	2.678	0	50	AFAA	
CCCc1cc(F)cc(OC)c1	149213654	HBVCQHYTGIOFBD-UHFFFAOYSA-N	168.211	2.787	0	50	AFAA	
CC(C)(C)S[C@H]1CCC[C@H](O)C1	1857779322	DYBWEPJTDUSHKG-IUCAKERBSA-N	188.336	2.822	0	50	AFAA	
Cc1cc(Br)cc(C=O)c1	66325563	DMSLPBFUZSQMQT-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
S=c1sccs1	1845530	WYKJWNVWJOKVQP-UHFFFAOYSA-N	134.250	2.539	0	50	AFAA	in-vitro
CCCCC/C=C/CC(=O)OC	1850695	MTDCXFZGUVZRSQ-BQYQJAHWSA-N	170.252	2.686	0	50	AFAA	
CCC(=O)c1ccc(CC)cc1	2556924	VGQRIILEZYZAOE-UHFFFAOYSA-N	162.232	2.842	0	50	AFAA	in-vitro
Cc1cc(C)cc(NC(=O)C2CC2)c1	5535091	ADMVFOFWGWYRRP-UHFFFAOYSA-N	189.258	2.652	0	50	AFAA	
CCCCC[C@H]1C[C@@H]1C(=O)OCC	34484562	JQQVLEPYZJRJBZ-UWVGGRQHSA-N	184.279	2.766	0	50	AFAA	
CCCCc1cc(C(=O)O)c(C)o1	396533647	MCDVMAXFGUOHLG-UHFFFAOYSA-N	182.219	2.629	0	50	AFAA	
O=C(O)c1cccc2cc(F)ccc12	34325831	PRGBEFGWVMWEGQ-UHFFFAOYSA-N	190.173	2.677	0	50	AFAA	in-vitro
CC1=NO[C@H]2CCC=CCC[C@@H]12	104044176	WNDBIHKXFOBPPC-UWVGGRQHSA-N	165.236	2.508	0	50	AFAA	
C[C@@H](CC(=O)O)[C@H](C)c1ccccc1	766507	XKYBANVIJAAGIL-UWVGGRQHSA-N	192.258	2.901	0	50	AFAA	
CCCCCc1cnc(Cl)nc1	2525157	WMARUIMXVALOMF-UHFFFAOYSA-N	184.670	2.863	0	50	AFAA	
Fc1ccc(Cl)cc1S	36533025	JXSXSIGAYPVFSM-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	in-vitro
Nc1ccc2[nH]c3c(c2c1)CCCC3	2022153	POYRLWQLOUUKAY-UHFFFAOYSA-N	186.258	2.629	0	50	AFAA	in-vitro
Cc1cc(O)cc(C)c1OC(C)C	261494402	WRBXBILJEXSCEY-UHFFFAOYSA-N	180.247	2.796	0	50	AFAA	
CCC1(O)C2CCCC1CCC2	1728652	COQRKPRIDRDOOG-UHFFFAOYSA-N	168.280	2.728	0	50	AFAA	
CC(C)(C)Oc1ccccc1C=O	2579047	NAGSWLQWNWNACQ-UHFFFAOYSA-N	178.231	2.676	0	50	AFAA	in-vitro
C[C@@H](N)CC12CC3CC(CC(C3)C1)C2	5327776	IZRZEBNCIWGCDK-HIVKSXORSA-N	193.334	2.940	0	50	AFAA	in-vitro
CCCC(=O)c1cccc(OC)c1	36179702	CXUSQNXMAZIXLD-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	
C/C=C\CP(=O)(OCC)OCC	39252682	KGWLPYVMUWAOJC-DAXSKMNVSA-N	192.195	2.829	0	50	AFAA	
Nc1ncc(-c2cccc(Cl)c2)o1	39320386	XKPPMLLEEYOGHF-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	
CCc1ccc(NC(=O)C(C)C)cc1	1016955	ALSHELPJXZVLFR-UHFFFAOYSA-N	191.274	2.844	0	50	AFAA	
CC/C=C/CC/C=C/COC(C)=O	5761873	UHONGPVFPQQOSO-KQWYESAVSA-N	182.263	2.852	0	50	AFAA	
CC[C@@H](C)NCc1ccc(C)s1	5907290	MDCNRQVLVQOPJQ-MRVPVSSYSA-N	183.320	2.945	0	50	AFAA	
CCCc1cc2ccccc2c(=O)o1	14680398	KCWFZBFXFHXIQP-UHFFFAOYSA-N	188.226	2.746	0	50	AFAA	
CC(C)CCN(C#N)CCC(C)C	232547794	PUWVFPUIILEDNU-UHFFFAOYSA-N	182.311	2.862	0	50	AFAA	
CCC(C)(C)O[C@@H]1CC(=O)CC[C@@H]1C	725361205	LIQKYDCENZNULN-GXSJLCMTSA-N	198.306	2.949	0	50	AFAA	
O=C1CCCC[C@H]1Nc1ccccc1	96425	AWMZFBYYIATTOW-LLVKDONJSA-N	189.258	2.610	0	50	AFAA	in-vitro
CCC(=O)c1ccccc1Cl	1664988	BTSCBJDORATYKJ-UHFFFAOYSA-N	168.623	2.933	0	50	AFAA	in-vitro
C1=C(N2CCCCC2)CCCC1	2033107	KPVMGWQGPJULFL-UHFFFAOYSA-N	165.280	2.930	0	50	AFAA	
CCC[C@](C)(O)Cc1ccccc1	3075581	MJHGBEOFMCDYKW-LBPRGKRZSA-N	178.275	2.780	0	50	AFAA	
COc1ccc2c(Cl)ccnc2c1	3880886	UKTYNFPTZDSBLR-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
CC(=O)c1cccc2c1CCCC2	22005071	BCZLMXJDECUUDW-UHFFFAOYSA-N	174.243	2.768	0	50	AFAA	in-vitro
CC(=O)c1ccc(C)cc1Cl	34582686	MRYQHOMGPMPAJT-UHFFFAOYSA-N	168.623	2.851	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CC=CCC1	34622479	IRBIWNJTHWLIMD-VIFPVBQESA-N	197.278	2.620	0	50	AFAA	
CCCC(=O)c1cccs1	394340	YXHIINNJOGKPLF-UHFFFAOYSA-N	154.234	2.731	0	50	AFAA	endogenous,in-man
COc1cc2c(cc1C)C(=O)CCC2	19093891	XVCLHUXQMUORDD-UHFFFAOYSA-N	190.242	2.523	0	50	AFAA	in-vitro
Cc1cccc(-c2ccc(N)nc2)c1	22201008	LQDSRLVJJZYKEM-UHFFFAOYSA-N	184.242	2.639	0	50	AFAA	
FC(F)(F)[C@H]1Cc2ccccc2N1	76632103	ZBCLMTMXGXNCIR-MRVPVSSYSA-N	187.164	2.586	0	50	AFAA	
CCC(O)(CC)C(C)(C)C	2545352	CFWIFHZJKFFDFU-UHFFFAOYSA-N	144.258	2.584	0	50	AFAA	
CCNC12CC3CC(CC(C3)C1)C2	3886053	VXGGWVBRICYCGO-UHFFFAOYSA-N	179.307	2.565	0	50	AFAA	in-vitro
COc1cccc(N2CCCCC2)c1	32231739	GZGYOLIWTUXMAR-UHFFFAOYSA-N	191.274	2.686	0	50	AFAA	
COc1cccc(-c2nccs2)c1	41205241	ZBFVVNZCRMFPGO-UHFFFAOYSA-N	191.255	2.819	0	50	AFAA	
COc1ccc2nc3c(cc2c1)CCC3	71773967	ALALOZWTYRLYCP-UHFFFAOYSA-N	199.253	2.732	0	50	AFAA	
C1=C[C@H]2CC[C@H]1[C@H]1CSC[C@H]21	100971918	JXDOOALAVGXVII-AXTSPUMRSA-N	166.289	2.562	0	50	AFAA	
Cc1cc(C=O)sc1Cl	139675162	XYJKBLZSWUYADH-UHFFFAOYSA-N	160.625	2.522	0	50	AFAA	
O=C(O)c1cccc(C2CC2)c1Cl	149598309	PZQDSHAQBVRGIQ-UHFFFAOYSA-N	196.633	2.916	0	50	AFAA	
CCCCOc1cccc(O)c1F	261493934	MDPZXZDPLNNMAI-UHFFFAOYSA-N	184.210	2.710	0	50	AFAA	
Nc1c(F)cc(Cl)c(Cl)c1F	263623959	MDZAIFSIVZUSNP-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
CC(=O)c1ccc2cc(F)cnc2c1	498047830	SWWVJBNDHGDTJF-UHFFFAOYSA-N	189.189	2.577	0	50	AFAA	
C[C@]12CCCC[C@H]1CC(=O)CC2	1730029	QAFCUHJMKAQBFU-GXSJLCMTSA-N	166.264	2.936	0	50	AFAA	
CCc1ccc(CNC2CC2)cc1	8337948	VOSDUSSQDGEUIO-UHFFFAOYSA-N	175.275	2.501	0	50	AFAA	in-vitro
CC(C)(C)COc1cccc(O)c1	59178935	AGIKBFAJBQQMSO-UHFFFAOYSA-N	180.247	2.817	0	50	AFAA	
CC[C@H](C(=O)O)[C@H]1CCC[C@@H](C)C1	227553134	MJGBBPHDKHWBDT-UTLUCORTSA-N	184.279	2.924	0	50	AFAA	
CCCOc1ccc(Cl)c(O)c1	261494086	PNNZWVQIMULHTJ-UHFFFAOYSA-N	186.638	2.834	0	50	AFAA	
N[C@H]1CCCC[C@H]1c1ccccc1	3602483	KLJIPLWGNJQJRM-RYUDHWBXSA-N	175.275	2.672	0	50	AFAA	in-vitro
CC(C)(N)c1ccccc1Cl	19682477	VCYQGFYYGDQOIJ-UHFFFAOYSA-N	169.655	2.534	0	50	AFAA	in-vitro
CC(C)c1ccn2ncnc(Cl)c12	40448452	QDBLQKDCZMHEPJ-UHFFFAOYSA-N	195.653	2.506	0	50	AFAA	
Fc1cc(S)cc(OC(F)F)c1	263623687	JSGXVUYKTKOIKQ-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
OC[C@@H](c1ccccc1)C1CCCC1	2162285	GCBMHDXHSUFNDP-ZDUSSCGKSA-N	190.286	2.953	0	50	AFAA	in-vitro
CC[C@]1(O)C(C)(C)[C@@H]2CC[C@@]1(C)C2	2517078	KIPCKEJKGCXRGA-USWWRNFRSA-N	182.307	2.974	0	50	AFAA	endogenous,in-man
O=Nc1ccc(O)c2ccccc12	17047101	ZVNOVIBCAIDQOE-UHFFFAOYSA-N	173.171	2.943	0	50	AFAA	
CCCn1nc(CC)cc1Cl	71773268	JBLYFRJTHRNVDJ-UHFFFAOYSA-N	172.659	2.509	0	50	AFAA	
c1ccc([C@@H]2CN[C@H]3CCC[C@H]32)cc1	225502004	ANUWJZVDTUHQRB-AVGNSLFASA-N	187.286	2.542	0	50	AFAA	in-vitro
FC(F)(F)c1ccc(S)cc1	167080	WCMLRSZJUIKVCW-UHFFFAOYSA-N	178.178	2.994	0	50	AFAA	in-vitro
CCc1cccc2c(C=O)c[nH]c12	338895	DKTNMUOPASFCOT-UHFFFAOYSA-N	173.215	2.543	0	50	AFAA	in-vitro
CS[C@H]1CC(=O)CC[C@H]1C(C)C	725360240	GUBYACZCGNREST-UWVGGRQHSA-N	186.320	2.743	0	50	AFAA	
CCSc1nc2ccccc2[nH]1	122664	UGCOPUIBNABIEP-UHFFFAOYSA-N	178.260	2.675	0	50	AFAA	
C[C@H](c1ccccc1)[C@@H](C)N(C)C	1720949	YWJQXWWYGFLQNJ-WDEREUQCSA-N	177.291	2.740	0	50	AFAA	
CC(=O)c1cc2ccccc2cc1O	6296490	QSQDXWXPRUIQMY-UHFFFAOYSA-N	186.210	2.748	0	50	AFAA	in-vitro
CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	388662	KGEKLUUHTZCSIP-JBLDHEPKSA-N	196.290	2.764	0	50	AFAA	biogenic,in-man
CC(C)(C)OC1C2C=CC1C=C2	1081219	PTTSCAGWOHYHDN-UHFFFAOYSA-N	164.248	2.542	0	50	AFAA	
CCCCOC(=O)[C@H](C)CCC	1768445	FMVUGLMJUHFPSJ-SECBINFHSA-N	172.268	2.766	0	50	AFAA	
CCC(CC)CC[C@H](C)O	2016527	DYNOLYWQCYQCKX-QMMMGPOBSA-N	144.258	2.584	0	50	AFAA	in-vitro
O=Cc1c[nH]c2cccc(Cl)c12	2563728	MSYJFNQAVTYKOP-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
Oc1ccc2nccc(Cl)c2c1	3163045	QXNPFPJBKLAQJG-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
CC[C@H](C)NCc1ccccc1	3346202	CVBZQAJYUZEPMC-JTQLQIEISA-N	163.264	2.575	0	50	AFAA	in-vitro
CC(C)Oc1ccccc1F	59028070	KMDIOSJJYCFHRM-UHFFFAOYSA-N	154.184	2.613	0	50	AFAA	in-vitro
Cc1c(Cl)ccc2c1CCC(=O)O2	71404777	VTTOIZVBAMCXFX-UHFFFAOYSA-N	196.633	2.500	0	50	AFAA	
CCO[C@H]1CC(=O)CC[C@H]1C(C)(C)C	725360024	GGDXQXJPBNSVIH-MNOVXSKESA-N	198.306	2.807	0	50	AFAA	
CC(=O)c1ccccc1Br	572837	PIMNFNXBTGPCIL-UHFFFAOYSA-N	199.047	2.652	0	50	AFAA	in-vitro
O=C(O)CCCCCc1ccccc1	1693228	JTXZPQIXIXYMDY-UHFFFAOYSA-N	192.258	2.874	0	50	AFAA	in-vitro
CC/C=C(\C)C(C)C	1699548	PRTXQHCLTIKAAJ-SOFGYWHQSA-N	112.216	2.999	0	50	AFAA	
CC(C)Oc1ccc(Cl)cn1	34449109	MXTNDHFLRSSEFC-UHFFFAOYSA-N	171.627	2.522	0	50	AFAA	in-vitro
CC1=CCC[C@H](C)[C@H]1/C=C/C(=O)O	44545201	QSPBLCMJQCAHHO-CAFLDADYSA-N	180.247	2.620	0	50	AFAA	
CCCCOc1cc(F)ccc1N	22221614	BRBGPFHVWLPCEN-UHFFFAOYSA-N	183.226	2.587	0	50	AFAA	
CC=CC(=O)OCCCCCC	1857777732	MZNHUHNWGVUEAT-UHFFFAOYSA-N	170.252	2.686	0	50	AFAA	
FC(F)(F)c1nc2ccccc2[nH]1	73738	MXFMPTXDHSDMTI-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
CC/C=C/CCOC(=O)[C@@H](C)CC	1850742	JKKGTSUICJWEKB-FGEFZZPRSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
CCC(C)(C)NC(C)(C)C	2038920	KZOPSPQZLMCNPF-UHFFFAOYSA-N	143.274	2.563	0	50	AFAA	
CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1	33950149	XKCLIPLFEJSOAT-SDDRHHMPSA-N	196.290	2.908	0	50	AFAA	
C[C@H]1CCC(=O)C[C@H]1OC(C)(C)C	725363590	ZWUWEYCRXXPLSE-WCBMZHEXSA-N	184.279	2.559	0	50	AFAA	
c1ccc(Oc2ccncc2)cc1	331983	OATKXQIGHQXTDO-UHFFFAOYSA-N	171.199	2.874	0	50	AFAA	in-vitro
Cc1cc(Cl)ccc1F	396111	JOXXHDGUTVUBDL-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
Cc1ccc(C)c2c1C=CC2	1589735	DKLQZDIAQKGVTA-UHFFFAOYSA-N	144.217	2.873	0	50	AFAA	
Fc1cc(Cl)ccc1S	36533021	PDYQPWASCIGBCP-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
CC(C)(C)OC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	100005027	BZBMBZJUNPMEBD-GUBZILKMSA-N	194.274	2.540	0	50	AFAA	in-vitro
Cc1nc(C(C)C)sc1C	2003668	GDYKEHYOOVICQZ-UHFFFAOYSA-N	155.266	2.883	0	50	AFAA	endogenous,in-man
CCCC[C@H]1CCCCCN1	3734917	GSLRTQOKVFSYHT-JTQLQIEISA-N	155.285	2.709	0	50	AFAA	in-vitro
CC1(C)COC([C@H]2CC=CCC2)OC1	4530951	IEWLTTPQHZXXHU-JTQLQIEISA-N	196.290	2.742	0	50	AFAA	
Cc1ccc(Cl)cc1[C@@H](C)O	40165638	NVDCQPZPKZXHMI-SSDOTTSWSA-N	170.639	2.702	0	50	AFAA	
C[C@]12C=C[C@@]1(C)CCC2	71785510	NGOCDHGOXBABES-DTORHVGOSA-N	122.211	2.753	0	50	AFAA	
CC[C@H](C)[C@H]1N=C(C)[C@@H](C)S1	100048378	FLBOQJFNAYJWIA-ZQARSLAVSA-N	171.309	2.955	0	50	AFAA	endogenous,in-man
CC[C@H](C)[C@@H](C(=O)O)c1ccccc1	407104	NQVALZRLGIRTKX-GXSJLCMTSA-N	192.258	2.901	0	50	AFAA	in-vitro
NCc1cccc(Oc2ccccc2)c1	816350	OWIFNISFRBVGIX-UHFFFAOYSA-N	199.253	2.938	0	50	AFAA	in-vitro
CC(C)c1ccc(O)cc1	1577074	YQUQWHNMBPIWGK-UHFFFAOYSA-N	136.194	2.516	0	50	AFAA	endogenous,in-man
CC[C@@H](C)NCc1sccc1C	16610298	NUDFKGPGTCEWRP-SECBINFHSA-N	183.320	2.945	0	50	AFAA	in-vitro
CCCCC[C@@H]1CCC[C@H]1O	33607962	MWYGSCHWFNRSET-NXEZZACHSA-N	156.269	2.728	0	50	AFAA	in-vitro
Brc1ccc2cnoc2c1	71787946	QHNORIBEFNHZMQ-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
Clc1cc2ccsc2cn1	95707311	KZOOWYINMNDGCL-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
CC(C)c1ccc(C(=O)O)cc1	151915	CKMXAIVXVKGGFM-UHFFFAOYSA-N	164.204	2.508	0	50	AFAA	endogenous,in-man
Clc1ccc(-c2cccs2)nn1	1402687	PWPOARFRZDKKHN-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	in-vitro
COC(=O)/C=C(\C)CCC=C(C)C	2003763	ACOBBFVLNKYODD-CSKARUKUSA-N	182.263	2.852	0	50	AFAA	biogenic,in-man
Cc1ccc2[nH]c(=S)[nH]c2c1C	12341058	PZCZKNDMOKQRTR-UHFFFAOYSA-N	178.260	2.842	0	50	AFAA	
C[C@@H](CC(=O)O)c1ccccc1Cl	41209565	CKWWFOQNAJIDND-ZETCQYMHSA-N	198.649	2.918	0	50	AFAA	
C1=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1	201269245	HANKSFAYJLDDKP-QEYWKRMJSA-N	134.222	2.609	0	50	AFAA	
O=C(O)C1=C(c2ccccc2)CCC1	117001472	KILXGKALLKILIE-UHFFFAOYSA-N	188.226	2.709	0	50	AFAA	in-vitro
Cn1c(=S)sc2ccccc21	39665	IRNRNPNZAKHEAW-UHFFFAOYSA-N	181.285	2.969	0	50	AFAA	biogenic
CC1=CC[C@@H](C(C)(C)O)CC1	967595	WUOACPNHFRMFPN-SECBINFHSA-N	154.253	2.504	0	50	AFAA	endogenous,in-man
O=Cc1ccccc1-c1ccc(O)cc1	2528947	PGLQTCNSJOJTIV-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
CCOC(=O)C/C=C/c1ccccc1	5325180	QGHDRPQXRRBNNR-RMKNXTFCSA-N	190.242	2.653	0	50	AFAA	
CC(C)(C)[C@H]1CCCC[C@H]1N	5559858	GEYTUFUSXAMSQK-DTWKUNHWSA-N	155.285	2.550	0	50	AFAA	in-vitro
O=Cc1cccc(-c2cccs2)n1	20443231	HZFJKPQZABOKLA-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
Cc1c(Cl)ccc2c1C(=O)CC2	98178572	YZVNTBGRVBMHBL-UHFFFAOYSA-N	180.634	2.777	0	50	AFAA	
CCOCc1ccc(Cl)cc1	1621113	ZZYBRVLJUZWKFG-UHFFFAOYSA-N	170.639	2.877	0	50	AFAA	
CCOC(=O)/C=C/C1CCCCC1	1765593	SLGCKLRNFQEFEO-CMDGGOBGSA-N	182.263	2.686	0	50	AFAA	
C/C=C\C(=O)Nc1c(C)cccc1C	4578743	JGUDBVOIXXBIOV-XQRVVYSFSA-N	189.258	2.818	0	50	AFAA	
Cc1nc(N)sc1-c1ccccc1	8615662	XSTQXTKOICQHDC-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
Fc1ccc(F)c(C(F)(F)F)c1	49588103	BLDOSVXRDMTZQE-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
C=CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	71786015	QRRSVXFRVNKQIF-KXNHARMFSA-N	156.228	2.717	0	50	AFAA	
CC/C=C/CC/C=C\COC(C)=O	95845707	UHONGPVFPQQOSO-PXJZJIAOSA-N	182.263	2.852	0	50	AFAA	
CC(C)[C@H]1CC[C@H](C(=O)O)CC1	100003956	YRQKWRUZZCBSIG-DTORHVGOSA-N	170.252	2.533	0	50	AFAA	in-vitro
Cc1cc(Cl)n(-c2ccccc2)n1	153233	ZZOWFLAMMWOSCG-UHFFFAOYSA-N	192.649	2.834	0	50	AFAA	in-vitro
CNc1ccccc1C(F)(F)F	167051	RNRDHZGWBBEZBK-UHFFFAOYSA-N	175.153	2.747	0	50	AFAA	
CC[C@H](C)c1ccc(OCCO)cc1	1591827	XMPKZDNQLSEWRU-JTQLQIEISA-N	194.274	2.571	0	50	AFAA	
Nc1cc(Cl)c(F)cc1Cl	1706155	PFVXJOLBILNOHG-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	
COc1ccccc1CNC(C)(C)C	5817174	BWABNGOKZPWYSZ-UHFFFAOYSA-N	193.290	2.583	0	50	AFAA	in-vitro
CCC[C@H](C)NCc1ccccc1	19091320	KXYCDEJYLLBNMM-NSHDSACASA-N	177.291	2.965	0	50	AFAA	in-vitro
Cc1ccc([C@H](N)C(F)(F)F)cc1	40448725	UXPQTBRCSUZWOK-QMMMGPOBSA-N	189.180	2.557	0	50	AFAA	in-vitro
O=Cc1ccc(Cl)c(O)c1Cl	75629674	WJGVQZPOZRUELJ-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CCCC1(NC)CCCCC1	96026907	ALNGUGKZXQSWSR-UHFFFAOYSA-N	155.285	2.709	0	50	AFAA	
O=Cc1c[nH]c2cc(F)c(Cl)cc12	215595892	BCBXXZSUPVGPFQ-UHFFFAOYSA-N	197.596	2.773	0	50	AFAA	
Cc1cc(O)c(C)c(C)c1Cl	393606	LXBONPACIOPBAZ-UHFFFAOYSA-N	170.639	2.971	0	50	AFAA	
C1=CC[C@H](c2ccncc2)CC1	1081156	USWHHVUCKNMIRS-JTQLQIEISA-N	159.232	2.905	0	50	AFAA	
C[C@@H](NCc1ccccc1)C1CC1	1509833	IAFIYTMWMGDDQD-SNVBAGLBSA-N	175.275	2.575	0	50	AFAA	in-vitro
O=C1CCCC[C@@H]1c1ccccc1	2046172	DRLVMOAWNVOSPE-LLVKDONJSA-N	174.243	2.913	0	50	AFAA	
Cc1ccsc1Cl	2504556	KQFADYXPELMVHE-UHFFFAOYSA-N	132.615	2.710	0	50	AFAA	in-vitro
O=Cc1ccc(-c2ccco2)cc1	2505857	WBUXKMOCVYRVES-UHFFFAOYSA-N	172.183	2.759	0	50	AFAA	in-vitro
CC(C)OC(=O)C1CCCCC1	2522714	PMQZNGSMBAGPRU-UHFFFAOYSA-N	170.252	2.518	0	50	AFAA	in-vitro
COc1cc2ccccc2cc1OC	2548294	XYRPWXOJBNGTMX-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	
CC/C=C\CCOC(=O)[C@@H](C)CC	14438709	JKKGTSUICJWEKB-GFVADAIESA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
C=Cc1c(F)c(F)c(O)c(F)c1F	64370239	PJELNCULMQLNIG-UHFFFAOYSA-N	192.111	2.592	0	50	AFAA	in-vitro
O=C1CCc2cc(Cl)cc(F)c21	95933229	VWQZAWNCAKLCAC-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
Cc1ccc(-c2c[nH]nc2C)cc1	118853850	SGJGXRDBHIAIPJ-UHFFFAOYSA-N	172.231	2.694	0	50	AFAA	
CCc1cc2c(ccc3cn[nH]c32)o1	139527840	KHOPERVAFWZDIU-UHFFFAOYSA-N	186.214	2.872	0	50	AFAA	
Cc1cnc(C(C)C)c(Cl)n1	205020481	RAZXBTYQWDTVTK-UHFFFAOYSA-N	170.643	2.562	0	50	AFAA	
Cc1cc(CO)cc(-c2ccccc2)n1	328597979	JVMBNBQFMAUZNS-UHFFFAOYSA-N	199.253	2.549	0	50	AFAA	
CC(=O)N(C1CCC(C)CC1)C1CC1	334216316	CFPFFYSBSFCPQR-UHFFFAOYSA-N	195.306	2.576	0	50	AFAA	
FC(F)(F)c1cncc(Cl)c1	2584287	OMRCXTBFBBWTDL-UHFFFAOYSA-N	181.544	2.754	0	50	AFAA	in-vitro
CCCC[C@H]1OC(=O)C2=CCCC[C@H]21	5273745	UPJFTVFLSIQQAV-MWLCHTKSSA-N	194.274	2.829	0	50	AFAA	endogenous,in-man
C1=CCC[C@@H]2C[C@H]2CC1	104277051	YWIJRSGCJZLJNV-RKDXNWHRSA-N	122.211	2.753	0	50	AFAA	
N=C(N)c1ccc(-c2ccccc2)cc1	1437952	VHEYCTCATJSAAI-UHFFFAOYSA-N	196.253	2.638	0	50	AFAA	
CC[C@H](C)NCc1ccc(C)s1	5907932	MDCNRQVLVQOPJQ-QMMMGPOBSA-N	183.320	2.945	0	50	AFAA	
Fc1cc(F)c(S)c(Cl)c1	67794419	QYHYRJXJPRBUIP-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
CCC(C)(C)N([O])C(C)(C)C	100125861	RRUMSABVDBCPNH-UHFFFAOYSA-N	158.265	2.621	0	50	AFAA	
CC(C)c1ccc(Cl)nc1C(=O)O	219909859	LSTAYLIDBOTFDO-UHFFFAOYSA-N	199.637	2.557	0	50	AFAA	
Oc1cc(C(F)(F)F)c(F)cc1F	238728055	ZVRXLZAJKACJDR-UHFFFAOYSA-N	198.090	2.689	0	50	AFAA	
C[C@H]1CCC(=O)C[C@@H]1OC1CCCC1	725358974	ATBYCVALJILEOW-CABZTGNLSA-N	196.290	2.703	0	50	AFAA	
C[C@H]1CC[C@H](CN)Cc2ccccc21	1775954835	NYZPLQVXAUOUCC-QWRGUYRKSA-N	189.302	2.701	0	50	AFAA	
c1ccc(N2CCCCC2)cc1	1684531	LLSKXGRDUPMXLC-UHFFFAOYSA-N	161.248	2.677	0	50	AFAA	
Fc1cccc(C(F)(F)F)c1	1706168	GBOWGKOVMBDPJF-UHFFFAOYSA-N	164.101	2.845	0	50	AFAA	in-vitro
C[C@@H](O)C(C)(C)Cc1ccccc1	2166074	IKPBBBOULQXHTE-SNVBAGLBSA-N	178.275	2.636	0	50	AFAA	
O=Cc1c(F)cc(Cl)c(F)c1F	2243333	MOGPJYFHLFGBCR-UHFFFAOYSA-N	194.539	2.570	0	50	AFAA	
CC[C@H](C)COc1ccc(C=O)cc1	39235410	MAZFCUGZMFDVGD-JTQLQIEISA-N	192.258	2.924	0	50	AFAA	
Cc1nc2cc(Cl)cnc2s1	66054858	HRDFOCIDMXEORR-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
FC(F)/C(Cl)=C/Cl	71782807	NZZOIMNOBUBWKQ-UPHRSURJSA-N	146.951	2.571	0	50	AFAA	
CC(C)[C@@H]1CC[C@]2(C)CCC(=O)O[C@H]12	71786216	BFGWZEQTMHYVEM-MVWJERBFSA-N	196.290	2.764	0	50	AFAA	
Oc1ccc2cnc(Cl)cc2c1	95628659	UGPQRQFIFJTENM-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
C[C@@H]1CC[C@]2(C)C=C[C@@H]12	216366968	UBSPRHXDBYWHEW-HRDYMLBCSA-N	122.211	2.609	0	50	AFAA	
O[C@@H]1CC[C@@]23CCCC[C@@]2(CC3)C1	247850061	GKVCHKMWBWGAAV-IJLUTSLNSA-N	180.291	2.872	0	50	AFAA	
CC(C)Cc1cncc(S)c1	757212114	LUAMTVUCPQPAHL-UHFFFAOYSA-N	167.277	2.569	0	50	AFAA	
CCCCCC(=O)CCC	2167283	TYBCSQFBSWACAA-UHFFFAOYSA-N	142.242	2.936	0	50	AFAA	endogenous,in-man
Clc1ccccc1C[C@H]1CCCN1	3732374	DPKCYWNTWVXNKT-SNVBAGLBSA-N	195.693	2.635	0	50	AFAA	in-vitro
c1cnc2[nH]c(-c3ccncc3)cc2c1	19346957	FMTVHJPKGPODLF-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
CC[C@@H](C)c1cnc(C)c(C)n1	32152456	ZTPIKPFNCVSISS-SSDOTTSWSA-N	164.252	2.607	0	50	AFAA	
C1=CCC(c2nc3ccccc3[nH]2)=C1	98074342	JRRWUGFJWWLVBA-UHFFFAOYSA-N	182.226	2.906	0	50	AFAA	
CC[C@@H]1CCC(=O)C[C@H]1OC(C)(C)C	725361806	NTUOGYNKXAEOCL-MWLCHTKSSA-N	198.306	2.949	0	50	AFAA	
C1=CO[C@@H](OCc2ccccc2)C=C1	409980	ARNNKCKVDWXMPT-LBPRGKRZSA-N	188.226	2.629	0	50	AFAA	
Nc1ccc(-c2ccco2)cc1	2525623	QSKZDXHSTLCYPB-UHFFFAOYSA-N	159.188	2.529	0	50	AFAA	biogenic,in-vitro
Clc1ccccc1[C@H]1CCCN1	4234806	AFXDPDJNNABZGP-SNVBAGLBSA-N	181.666	2.765	0	50	AFAA	in-vitro
Cc1ccc(F)cc1N1CCCC1	16159050	GOOZUHYJYYEFLB-UHFFFAOYSA-N	179.238	2.734	0	50	AFAA	
O=C1CCc2ccc3c(c21)CCCC3	32299569	NYBCPEOJFAJPLJ-UHFFFAOYSA-N	186.254	2.694	0	50	AFAA	in-vitro
COC(=O)/C=C/c1ccccc1Cl	34622461	POTRTUQCRHOIFM-VOTSOKGWSA-N	196.633	2.526	0	50	AFAA	in-vitro
O=Cc1c(Cl)cc(F)cc1Cl	82046567	UOQMGQYMDHYXTB-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
c1ccc2c(C3CCC3)n[nH]c2c1	148737173	SMVZQNSTJYSVGK-UHFFFAOYSA-N	172.231	2.830	0	50	AFAA	
CC(C)(C(=O)O)c1ccc(Cl)cc1	156536	SSFDAZXGUKDEAH-UHFFFAOYSA-N	198.649	2.702	0	50	AFAA	in-vitro
COC(=O)c1c(C)c(C)cc(C)c1C	391268	GMSOGDJHFPQOBM-UHFFFAOYSA-N	192.258	2.707	0	50	AFAA	
Cc1cc([C@@H](C)N)ccc1Cl	3705636	ZZOSBFSBUHOOTJ-SSDOTTSWSA-N	169.655	2.668	0	50	AFAA	
C[C@H](CCC(=O)O)c1ccccc1	4782836	UIIMQLPOAXFKFW-SECBINFHSA-N	178.231	2.655	0	50	AFAA	in-vitro
CCc1ccccc1S	19735106	ABROBCBIIWHVNS-UHFFFAOYSA-N	138.235	2.538	0	50	AFAA	endogenous,in-man
O=C(CC1CC1)OCc1ccccc1	135712263	VKLVFPVAJRYENM-UHFFFAOYSA-N	190.242	2.530	0	50	AFAA	in-vitro
C/C=C1\CCCC[C@@H]1C[C@@H](C)O	43762940	LMFOLYNYSCLXJH-XMJCYBDTSA-N	168.280	2.894	0	50	AFAA	
Oc1ccc2cc(Cl)ncc2c1	95628660	VSVGOEPXVJBHEJ-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
Oc1cc(OC2CCCC2)ccc1F	261493782	JBSLGRRLWPSOSY-UHFFFAOYSA-N	196.221	2.853	0	50	AFAA	
CC(=O)Nc1cccc(C)c1Cl	345507	FDVJSCRXROMJQW-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	
COc1ccc2cc(O)ccc2c1	391185	WWPKRXOOVICNJY-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
OCc1ccccc1-c1ccccc1	1037177	VKTQADPEPIVMHK-UHFFFAOYSA-N	184.238	2.846	0	50	AFAA	in-vitro
c1cc2c3c(cccc3c1)CC2	1235986	CWRYPZZKDGJXCA-UHFFFAOYSA-N	154.212	2.938	0	50	AFAA	biogenic,in-vitro
O=C1CCc2cccc3cccc(c23)N1	1757793	LEKVQZIPZIJLRJ-UHFFFAOYSA-N	197.237	2.725	0	50	AFAA	
Fc1ccc(C(F)(F)F)c(F)c1	2540258	PQJOLFTWPSZESR-UHFFFAOYSA-N	182.091	2.984	0	50	AFAA	in-vitro
C[C@@H]1CCC(=O)c2ccccc21	3860625	SRLHDEROUKFEMJ-MRVPVSSYSA-N	160.216	2.767	0	50	AFAA	in-vitro
CC[C@@H]1CNc2cc(Cl)ccc2O1	19769968	QHMWWRCUIVCEAV-MRVPVSSYSA-N	197.665	2.923	0	50	AFAA	
Cc1cc(Cl)ncc1Cl	35569778	KGQACOJSDXKHTB-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
OCc1ccc(C2CCCC2)cc1	75844802	PZGLKTNENAARJU-UHFFFAOYSA-N	176.259	2.837	0	50	AFAA	in-vitro
COC(=O)c1cc2cscc2s1	98181517	SZQBTRYNPBOBGC-UHFFFAOYSA-N	198.268	2.749	0	50	AFAA	
CCS[C@H]1CC(=O)CC[C@H]1CC	725361684	NFGFXNIHPHMWGY-SCZZXKLOSA-N	186.320	2.887	0	50	AFAA	
CC(C)=CCC[C@H](C)CCOC=O	1677787	DZNVIZQPWLDQHI-NSHDSACASA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
CCCNC(=O)Nc1ccc(C)cc1	1704433	DLYNPHRAQQRBRD-UHFFFAOYSA-N	192.262	2.527	0	50	AFAA	
Cc1ccc([C@H](C)CCC(=O)O)cc1	2001393	WSXBHPNNXXHZAP-SNVBAGLBSA-N	192.258	2.963	0	50	AFAA	endogenous,in-man
Clc1cnn(Cc2ccccc2)c1	34740965	MLUFGRKARAWYOR-UHFFFAOYSA-N	192.649	2.585	0	50	AFAA	
CC(C)(C)c1nc2cnccc2o1	66054419	UCSGJYWVCRIWKF-UHFFFAOYSA-N	176.219	2.520	0	50	AFAA	in-vitro
COc1cccc(F)c1SC	95147705	NLTVGNWZGZHEMC-UHFFFAOYSA-N	172.224	2.556	0	50	AFAA	
C[C@H]1CC[C@H](C)CC1	100004898	QRMPKOFEUHIBNM-OCAPTIKFSA-N	112.216	2.833	0	50	AFAA	
Cc1cc(F)c(C2CC2)cc1N	232106192	ARCLMRNFIXWLSS-UHFFFAOYSA-N	165.211	2.594	0	50	AFAA	
Cc1ccc(F)c(C=O)c1Cl	157230	CSYKEPRGLYWJCW-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	in-vitro
C[C@H](O)c1cccc2ccccc12	1038912	CDRQOYRPWJULJN-VIFPVBQESA-N	172.227	2.893	0	50	AFAA	in-vitro
CCCC(=O)c1ccc(C)cc1	1635710	CIYAESDXUTVTAL-UHFFFAOYSA-N	162.232	2.978	0	50	AFAA	in-vitro
C[C@H](N)c1ccccc1C(F)(F)F	2598070	DPLIMKBGTYIUCB-LURJTMIESA-N	189.180	2.725	0	50	AFAA	in-vitro
C(=C/c1ccncc1)\c1ccncc1	12341385	MGFJDEHFNMWYBD-OWOJBTEDSA-N	182.226	2.647	0	50	AFAA	
CCOC(=O)[C@@H]1[C@H]2CCCCCC[C@H]21	248240473	BBJMEKIKLYMPDH-URLYPYJESA-N	196.290	2.766	0	50	AFAA	
O=[N+]([O-])/C=C/[C@H]1C[C@@H]1c1ccccc1	575602113	ITYOUOTXHSCWHU-FQLSZKSXSA-N	189.214	2.581	0	50	AFAA	
CCC(CC)N[C@H]1CCCC[C@@H]1OC	228136	IEQCOANFCVABQA-RYUDHWBXSA-N	199.338	2.722	0	50	AFAA	
Clc1cccc2cnccc12	1592022	PJHSMEMFNSINJE-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
Fc1ccc2ccccc2c1	1628162	BAGQBTMEEISJLK-UHFFFAOYSA-N	146.164	2.979	0	50	AFAA	in-vitro
Nc1c(Cl)cc(F)cc1Cl	2512334	YAUYKCFMKMZTEX-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	in-vitro
CCN(CC)c1c(N)cccc1Cl	8702466	FPHDPCSPKJQTGZ-UHFFFAOYSA-N	198.697	2.768	0	50	AFAA	in-vitro
c1ccc(OCc2ccoc2)cc1	45028081	GVUCZTGWMOSLET-UHFFFAOYSA-N	174.199	2.859	0	50	AFAA	
CN[C@H](C)CC1CCCCC1	1482094	JCRIVQIOJSSCQD-SECBINFHSA-N	155.285	2.565	0	50	AFAA	fda
CCc1ccc(C)c(C)c1	1699567	SBUYFICWQNHBCM-UHFFFAOYSA-N	134.222	2.866	0	50	AFAA	in-man
CCCCNCc1ccc(C)s1	7261720	CPVBLFPUNAPHLT-UHFFFAOYSA-N	183.320	2.946	0	50	AFAA	
CCOc1cccc(C)c1C	15120902	ZLDYMRPAVGESMU-UHFFFAOYSA-N	150.221	2.702	0	50	AFAA	
CC(C)COc1cccc(O)c1F	261494134	QRAMFPLKKFNDKD-UHFFFAOYSA-N	184.210	2.566	0	50	AFAA	
CC(C)CCn1cc(Cl)cn1	261494363	VVCVPBHOMIMSRN-UHFFFAOYSA-N	172.659	2.583	0	50	AFAA	
O=C(O)CCCc1ccc(Cl)cc1	1575712	YJMDORBRISAZSC-UHFFFAOYSA-N	198.649	2.747	0	50	AFAA	in-vitro
CCCc1ccc([C@@H](C)N)cc1	2391969	JJHHWCQQAOZVKQ-SECBINFHSA-N	163.264	2.659	0	50	AFAA	in-vitro
O=Cc1ccc(-c2cccc(O)c2)cc1	2528950	NNZHMXXGNYZGLA-UHFFFAOYSA-N	198.221	2.872	0	50	AFAA	in-vitro
CC(C)[C@@H](CC(=O)O)c1ccccc1	5284856	QTSNMZCWXXMRTK-LLVKDONJSA-N	192.258	2.901	0	50	AFAA	in-vitro
OCCCCc1ccc(Cl)cc1	19728711	UIXDXDYFMWTCEQ-UHFFFAOYSA-N	184.666	2.655	0	50	AFAA	in-vitro
O=C(O)c1ccc2ccccc2c1	391805	UOBYKYZJUGYBDK-UHFFFAOYSA-N	172.183	2.538	0	50	AFAA	in-vitro
CC(C)n1ccc2c(Cl)ncnc21	95707451	OISMAEWRUUQMSY-UHFFFAOYSA-N	195.653	2.666	0	50	AFAA	
Fc1ccnc(C(F)(F)F)c1Cl	238573261	BPOMFBVABGQVDD-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
Cc1ccc(Cl)cc1N(C)C	409838	GBSMROGILKPOTQ-UHFFFAOYSA-N	169.655	2.714	0	50	AFAA	
CC(C)=CCC[C@H](C)CCO	1532246	QMVPMAAFGQKVCJ-JTQLQIEISA-N	156.269	2.751	0	50	AFAA	endogenous,in-man
Clc1ccc(-c2ccn[nH]2)cc1	5037844	HLCXWJKNVWWWOF-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	in-vitro
CN(C(=O)C(C)(C)C)c1ccccc1	11991302	WWUNOBFEEYKPRT-UHFFFAOYSA-N	191.274	2.696	0	50	AFAA	
CCC/C=C\COC(=O)CCC	20231694	PCGACKLJNBBQGM-SREVYHEPSA-N	170.252	2.686	0	50	AFAA	
C1=CC(CO[C@H]2CCCCO2)C=CC1	45027749	HXVNBCRZRXGICM-LBPRGKRZSA-N	194.274	2.662	0	50	AFAA	
Clc1cccc(C2=NCCC2)c1	71615063	FHVNCODOPTYOJD-UHFFFAOYSA-N	179.650	2.923	0	50	AFAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1C(C)C	126032051	BUSYAXGVLVXIGH-WDEREUQCSA-N	195.306	2.503	0	50	AFAA	
CCCCC/C(C)=C/C(=O)OC	133834774	RNZCYKUDIMXQCI-CMDGGOBGSA-N	170.252	2.686	0	50	AFAA	
C[C@@H]1CCNC[C@H]1C1CCCCC1	219602377	PGYCKPYFTAJYEI-ZYHUDNBSSA-N	181.323	2.812	0	50	AFAA	
O=C1c2ccccc2-c2c(O)cccc21	897199	OZLKIIAMQWXVKQ-UHFFFAOYSA-N	196.205	2.604	0	50	AFAA	in-vitro
CNCc1ccc(Cl)c(Cl)c1	2170324	XOEHPEYVNJXYEN-UHFFFAOYSA-N	190.073	2.713	0	50	AFAA	in-vitro
CC(=O)c1csc(Cl)c1	2572195	CPHPSPVYDLDWBL-UHFFFAOYSA-N	160.625	2.604	0	50	AFAA	in-vitro
C[C@@H]1C[C@@H]2CCCC[C@@H]2CC1=O	4787296	MHEYINGBKKDJJK-KXUCPTDWSA-N	166.264	2.792	0	50	AFAA	
[C-]#[N+]c1ccc2[nH]ccc2c1	100167514	IREVRVZABOBJCM-UHFFFAOYSA-N	142.161	2.719	0	50	AFAA	
C[C@H]1CCCN[C@H]1C1CCCCC1	219602712	QEZQLEMVHFECLZ-CMPLNLGQSA-N	181.323	2.955	0	50	AFAA	
CCCOc1cc(O)cc(Cl)c1	261494385	WHLYPDMWSYDAJV-UHFFFAOYSA-N	186.638	2.834	0	50	AFAA	
CC[C@@H](C)O[C@@H]1CC(=O)CCC1(C)C	725358964	AMNPPUYPSZNANK-MWLCHTKSSA-N	198.306	2.949	0	50	AFAA	
Clc1ccc2nc(Cl)cnc2c1	46538	WFOKVKYNVKVWFK-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
CC(C)[C@@H]1CC[C@](C)(C(=O)O)C1	1648352	IBDVYGIGYPWWBX-SCZZXKLOSA-N	170.252	2.533	0	50	AFAA	
CCCC[C@@H](CC)COC(C)=O	2041148	WOYWLLHHWAMFCB-SNVBAGLBSA-N	172.268	2.766	0	50	AFAA	in-vitro
CC[C@H](C(=O)O)C1=CCCCC1	4578896	IXVMRSOUDHXLMU-VIFPVBQESA-N	168.236	2.598	0	50	AFAA	in-vitro
CNc1ccccc1C(C)C	19737658	SRDCXRIXVSRXMS-UHFFFAOYSA-N	149.237	2.852	0	50	AFAA	in-vitro
CCCOC(=O)Nc1cccc(C)c1	1646519	DKMALKAGKOATSU-UHFFFAOYSA-N	193.246	2.954	0	50	AFAA	
CCCc1ccc(OC)cc1	1670361	KBHWKXNXTURZCD-UHFFFAOYSA-N	150.221	2.648	0	50	AFAA	endogenous,in-man
CCCCC(=O)CCCC	1653217	WSGCRAOTEDLMFQ-UHFFFAOYSA-N	142.242	2.936	0	50	AFAA	in-vitro
Cc1ccc(Cl)cc1C	1845972	HNQLMBJUMVLFCF-UHFFFAOYSA-N	140.613	2.957	0	50	AFAA	in-vitro
FC(F)=C(F)C(F)(F)F	2041032	HCDGVLDPFQMKDK-UHFFFAOYSA-N	150.021	2.626	0	50	AFAA	in-vitro
O=C(O)c1ccccc1-c1ccco1	2522306	QRUHYAWZHFTNEA-UHFFFAOYSA-N	188.182	2.645	0	50	AFAA	in-vitro
Cc1ccc(C[C@H]2CCCCN2)cc1	3734653	BIKBJZWBAXLSJF-CYBMUJFWSA-N	189.302	2.680	0	50	AFAA	in-vitro
FC[C@@](F)(Cl)C(F)(F)Cl	117729879	NIRKFCNUZOCQAO-REOHCLBHSA-N	184.947	2.692	0	50	AFAA	
CC(C)C(=O)N[C@@H](C)c1ccccc1	405590	MXOQZZOTALYMAG-JTQLQIEISA-N	191.274	2.520	0	50	AFAA	
CCCN[C@@H](C)c1ccccc1	2390513	MQOWUQJOBIHPPR-JTQLQIEISA-N	163.264	2.747	0	50	AFAA	in-vitro
O=C1CCCc2cccc(Cl)c21	12649386	VUPGQWJGLPAGMZ-UHFFFAOYSA-N	180.634	2.859	0	50	AFAA	in-vitro
C=CC(=O)N[C@H]1CCC[C@@H]1C(C)(C)C	1336681005	IIWOUYGGUKHQDO-UWVGGRQHSA-N	195.306	2.503	0	50	AFAA	
COc1ccc2c(C)c(C)[nH]c2c1	402377	DIDHRCLBBYWTTC-UHFFFAOYSA-N	175.231	2.793	0	50	AFAA	in-vitro
CCCc1ccccc1C	1699440	YQZBFMJOASEONC-UHFFFAOYSA-N	134.222	2.948	0	50	AFAA	endogenous,in-man
C[C@]12CCCC[C@@H]1CC(=O)CC2	1730031	QAFCUHJMKAQBFU-MWLCHTKSSA-N	166.264	2.936	0	50	AFAA	
c1ccc(CC[C@H]2CCCCN2)cc1	3734664	MOUYVILUKZKNDE-CYBMUJFWSA-N	189.302	2.761	0	50	AFAA	in-vitro
C[C@H](N)CC12CC3CC(CC(C3)C1)C2	5734841	IZRZEBNCIWGCDK-TWJXAIAZSA-N	193.334	2.940	0	50	AFAA	in-vitro
CO[C@@](F)(Cl)C(F)(Cl)Cl	8698329	OBEMXOBUAQYSRL-GSVOUGTGSA-N	199.411	2.596	0	50	AFAA	in-vitro
CCCOc1c(C)cc(C=O)cc1C	20424512	TUHCHBABZCTPQT-UHFFFAOYSA-N	192.258	2.905	0	50	AFAA	in-vitro
Nc1ccc(Cl)c(-c2cnco2)c1	66054823	KQODRCWCBWVUQX-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	in-vitro
F/C=C(/Br)C(F)(F)F	71617362	GJAJMLHFWTWPES-OWOJBTEDSA-N	192.937	2.755	0	50	AFAA	
Cc1oc2ccc(N)cc2c1C	75544909	MPRDDRBNHBYQSK-UHFFFAOYSA-N	161.204	2.632	0	50	AFAA	in-vitro
O=Cc1cccc2c1CCC2(F)F	219608976	ZAOFWNBDUMPIMR-UHFFFAOYSA-N	182.169	2.537	0	50	AFAA	
Cc1cccc(-c2cccc(C)n2)n1	403297	OHJPGUSXUGHOGE-UHFFFAOYSA-N	184.242	2.760	0	50	AFAA	in-vitro
CC(C)c1cnc(C(C)C)cn1	15119200	LXJYUERPFWUCNN-UHFFFAOYSA-N	164.252	2.723	0	50	AFAA	
CCC(C)(C)c1ccc(OC)c(N)c1	25629062	RBSJXSHUNMWICQ-UHFFFAOYSA-N	193.290	2.965	0	50	AFAA	
CCOc1ncccc1OCC(C)C	65337168	WKVWKAGCEWRRCL-UHFFFAOYSA-N	195.262	2.515	0	50	AFAA	in-vitro
CC(=O)CC(=O)c1ccc(Cl)cc1	100006180	TVWDRSJRFMTIPQ-UHFFFAOYSA-N	196.633	2.502	0	50	AFAA	in-vitro
CC(C)N[C@@H]1[C@@H](C)CCC[C@H]1C	238855837	SXKKFHLFFKXIRF-URLYPYJESA-N	169.312	2.809	0	50	AFAA	
CC[C@H](C)O[C@H]1CC(=O)CC[C@H]1C	725360315	HIFTYMKYMVALPT-YWVKMMECSA-N	184.279	2.559	0	50	AFAA	
Cc1cccc(-c2nccn2C2CC2)n1	1875244900	ZRSZWFXPYCZJMP-UHFFFAOYSA-N	199.257	2.588	0	50	AFAA	
C=CSc1ccccc1N	47330	WKXISZHYQQFIKK-UHFFFAOYSA-N	151.234	2.504	0	50	AFAA	
O=C1CCCc2c1[nH]c1ccccc21	81096	PDZIFGIQUYFQGK-UHFFFAOYSA-N	185.226	2.687	0	50	AFAA	biogenic
Oc1c(Cl)cccc1Cl	164836	HOLHYSJJBXSLMV-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	in-vitro
CCC[n+]1csc2ccccc21	404838	ROHUMEUEIMBOSL-UHFFFAOYSA-N	178.280	2.599	0	50	AFAA	
CC[C@H](C)O[C@@H](C)CC	2029769	HHBZZTKMMLDNDN-YUMQZZPRSA-N	130.231	2.600	0	50	AFAA	
Fc1ccc(C[C@@H]2CCCCN2)cc1	3734629	KUKWYHPWSGHNAN-LBPRGKRZSA-N	193.265	2.510	0	50	AFAA	in-vitro
COC1=Nc2ccccc2C=CC=C1	45027762	SCBBPZKUNBKOSC-UHFFFAOYSA-N	185.226	2.946	0	50	AFAA	
CC(=O)c1cccc(C(F)(F)F)c1	163150	ABXGMGUHGLQMAW-UHFFFAOYSA-N	188.148	2.908	0	50	AFAA	in-vitro
COc1ccc2sc(C)nc2c1	284237	SAQMNBWVOKYKPZ-UHFFFAOYSA-N	179.244	2.613	0	50	AFAA	in-vitro
c1ccc(CNCc2ccccc2)cc1	1504123	BWLUMTFWVZZZND-UHFFFAOYSA-N	197.281	2.976	0	50	AFAA	
CCCCCOC(=O)CCC	1586317	CFNJLPHOBMVMNS-UHFFFAOYSA-N	158.241	2.520	0	50	AFAA	endogenous,in-man
OC(c1ccccc1)(C1CC1)C1CC1	2162267	FOGMKFIZSXPVNT-UHFFFAOYSA-N	188.270	2.694	0	50	AFAA	
Cc1ccc(C(C)(C)C)cc1O	2582758	FLSBACIXSFRPLT-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	
CCCCC/C=C\C(=O)OCC	31703222	AISZSTYLOVXFII-HJWRWDBZSA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
O=C1CCCNc2ccc(Cl)cc21	40448843	AHESNFIUAHTYGS-UHFFFAOYSA-N	195.649	2.728	0	50	AFAA	in-vitro
CC(C)(C(=O)O)[C@H](F)c1ccccc1	257826818	HRNNRRFJUGQSJL-SECBINFHSA-N	196.221	2.808	0	50	AFAA	
CCO[C@@H]1CC(=O)CC[C@H]1C(C)(C)C	725360022	GGDXQXJPBNSVIH-GHMZBOCLSA-N	198.306	2.807	0	50	AFAA	
Cc1cc(C)c(C)c(C(=O)O)c1C	42485	STIDRZRESMTQBD-UHFFFAOYSA-N	178.231	2.618	0	50	AFAA	biogenic,in-vitro
CC(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1	393863	XKCLIPLFEJSOAT-IJLUTSLNSA-N	196.290	2.908	0	50	AFAA	
Cc1cccc(C(=O)OC(C)(C)C)c1	1670480	AWWFAZAXUAVMPE-UHFFFAOYSA-N	192.258	2.950	0	50	AFAA	
CC(C)(C)Oc1ccc(C(=O)O)cc1	2572163	WHTBQELRENWGTE-UHFFFAOYSA-N	194.230	2.562	0	50	AFAA	in-vitro
O=Cc1cc(F)c(Cl)cc1Cl	2574990	WGCCHXURNGWJIW-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
C[C@H](CNCc1cc[nH]c1)C(C)(C)C	149716785	OUOAECNTLBNFDD-SNVBAGLBSA-N	194.322	2.787	0	50	AFAA	
Cc1ccc2c(C)cc(C)c(O)c2n1	235898	UPPOGIWKARTVGH-UHFFFAOYSA-N	187.242	2.866	0	50	AFAA	
ClC1(Cl)[C@H]2CCCC[C@@H]21	1685682	MBPSCGRETWPLSI-WDSKDSINSA-N	165.063	2.980	0	50	AFAA	in-vitro
FC(F)Oc1cccc2cccnc12	4101567	ONYHQYHDEGKCNN-UHFFFAOYSA-N	195.168	2.836	0	50	AFAA	in-vitro
Nc1ccccc1-c1ccsc1	4245589	DMPDFHZOUOIWCO-UHFFFAOYSA-N	175.256	2.997	0	50	AFAA	in-vitro
CC1=CCCN(C(=O)OC(C)(C)C)C1	96372392	CGTRFKXCKHZQAV-UHFFFAOYSA-N	197.278	2.574	0	50	AFAA	in-vitro
CC(C)c1nc(Cl)c2cc[nH]c2n1	238161657	OTNNEXMJUNVCHB-UHFFFAOYSA-N	195.653	2.735	0	50	AFAA	in-vitro
CC(C)(C)C(=O)CC(=O)C(C)(C)C	388352	YRAJNWYBUCUFBD-UHFFFAOYSA-N	184.279	2.607	0	50	AFAA	in-vitro
Fc1ccc2occc2c1	18551767	FTVHMXRCGNWCOL-UHFFFAOYSA-N	136.125	2.572	0	50	AFAA	
Cc1csc(Br)c1	34161242	WQCPSNAAWLHQAE-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
FC1CC(OCc2ccccc2)C1	95642893	KNOPYBWZEJWZQS-UHFFFAOYSA-N	180.222	2.704	0	50	AFAA	in-vitro
CSc1nc2ccc(N)cc2s1	161318	GYCJZSAIEMSFAV-UHFFFAOYSA-N	196.300	2.600	0	50	AFAA	in-vitro
Sc1ccc(Cl)cc1	388159	VZXOZSQDJJNBRC-UHFFFAOYSA-N	144.626	2.629	0	50	AFAA	
Cc1ccc(C)c(C(=O)C2CC2)c1	1697381	NRXRFPXXFISQQR-UHFFFAOYSA-N	174.243	2.896	0	50	AFAA	in-vitro
Cc1cccc(Br)c1	8585916	WJIFKOVZNJTSGO-UHFFFAOYSA-N	171.037	2.758	0	50	AFAA	in-vitro
O=Cc1c[nH]c2c(Cl)cccc12	12375035	NHJNOJSRXQVQRT-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
Fc1ccc(F)c(Cl)c1F	111341128	LAHJDOYPEPWPFT-UHFFFAOYSA-N	166.529	2.757	0	50	AFAA	
CC(=O)Nc1csc2ccccc12	190640	IMVFWBOAKQOTTG-UHFFFAOYSA-N	191.255	2.860	0	50	AFAA	
Cc1cccnc1Nc1ncccc1C	394963	SWCJQYIYJWWIER-UHFFFAOYSA-N	199.257	2.837	0	50	AFAA	
CC[C@@H](C)c1ccc(N)cc1	2539326	NVVVQTNTLIAISI-MRVPVSSYSA-N	149.237	2.782	0	50	AFAA	
COC1=CCC2=C(C1)CC(OC)=CC2	2562291	PWPPYWWWEVISEX-UHFFFAOYSA-N	192.258	2.931	0	50	AFAA	
CC(C)(C)OC(=O)N1C=CCCC1	12650666	VIBQTJLMJANION-UHFFFAOYSA-N	183.251	2.531	0	50	AFAA	in-vitro
c1coc([C@H]2NCCc3ccccc32)c1	19375433	NTXMEXFAECISTB-ZDUSSCGKSA-N	199.253	2.515	0	50	AFAA	biogenic,in-vitro
COC(=O)/C=C/[C@H](C)c1ccccc1	34589758	QLBHXVMASFQECH-DDXVTDLHSA-N	190.242	2.519	0	50	AFAA	
C[C@H]1CC[C@@](CO)([Si](C)(C)C)C1	169832183	ZCHARCVILOOTSR-VHSXEESVSA-N	186.371	2.877	0	50	AFAA	
CC1(CC(=O)O)CCC(F)(F)CC1	1772718297	RFRICSARMUJFPZ-UHFFFAOYSA-N	192.205	2.677	0	50	AFAA	
Cc1ccc(C)c(NC(=O)C(C)C)c1	370525	KLBSWLRQYMRRHY-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
CC[C@@H](C)NC(=O)Nc1ccccc1	409030	VFOWJQYAABAIKF-SECBINFHSA-N	192.262	2.607	0	50	AFAA	
CCCCC(=O)[C@H](C)CC	2166627	NXTOCVYXABBSGX-MRVPVSSYSA-N	142.242	2.792	0	50	AFAA	in-vitro
CC(C)/C=C/CCCCC(=O)O	2557556	OCALSPDXYQHUHA-FNORWQNLSA-N	170.252	2.844	0	50	AFAA	endogenous,in-man
C1CCC(C2CCNCC2)CC1	2559475	HQSCLNJCVFZWCW-UHFFFAOYSA-N	167.296	2.566	0	50	AFAA	
CC(=O)c1c(C)cc(C)c(C=O)c1C	3124045	OHFVIORELMJQOG-UHFFFAOYSA-N	190.242	2.627	0	50	AFAA	in-vitro
Clc1ccccc1C1=NCCS1	3629593	HBCDHEZFSLCGSD-UHFFFAOYSA-N	197.690	2.833	0	50	AFAA	
CCCCNCc1ccccc1F	5973593	WSMSXSDYRRSIRN-UHFFFAOYSA-N	181.254	2.715	0	50	AFAA	in-vitro
Cc1cc2cnc(Cl)nc2s1	41627606	GEICADMQIPUWHV-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
CC(C)(C)n1nccc1C1CC1	170618850	YMSWSHIAJHKOOC-UHFFFAOYSA-N	164.252	2.516	0	50	AFAA	in-vitro
C[C@H](c1ccccc1)[C@H](C)CC(=O)O	766508	XKYBANVIJAAGIL-ZJUUUORDSA-N	192.258	2.901	0	50	AFAA	
CC(=O)c1cc(C)sc1C	1081105	PUSJAEJRDNPYKM-UHFFFAOYSA-N	154.234	2.568	0	50	AFAA	endogenous,in-man
CCCOc1c(N)cccc1Cl	8730282	RFLDOQIDWKWABE-UHFFFAOYSA-N	185.654	2.711	0	50	AFAA	in-vitro
CC/C=C\CCOC(=O)CC(C)C	12153709	AIQLNKITFBJPFO-WAYWQWQTSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
CCC(C)(C)NCc1ccco1	13718268	LWDDSVHDLRGMAY-UHFFFAOYSA-N	167.252	2.558	0	50	AFAA	
Nc1ccc(F)c2ccccc12	34513385	OHGQJGPCYSDTGN-UHFFFAOYSA-N	161.179	2.561	0	50	AFAA	in-vitro
O=Cc1cc(Cl)c(F)cc1Cl	147879948	RDIABKAXUPDVLF-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	
CO[C@@H]1CCC[C@@H]2CCCCC(=O)[C@H]21	229834083	DIARQWOFHWSOPI-WCQGTBRESA-N	196.290	2.561	0	50	AFAA	
N[C@H]1C[C@H](c2ccc(Cl)cc2)C1	238852630	GQPGXNZYFZMGHW-CZMCAQCFSA-N	181.666	2.545	0	50	AFAA	
Cc1c(C)c(C)c(CO)c(C)c1C	1048163	CMBCAWNOBIGGTE-UHFFFAOYSA-N	178.275	2.721	0	50	AFAA	
CCCCC[C@H]1NC(=N)C[C@H]1C	4422975	ROPYVXBCVYBUPM-RKDXNWHRSA-N	168.284	2.542	0	50	AFAA	
Cc1ccc([C@H](C)CCCO)cc1	6487790	NQFXUPWOCFVZPE-LLVKDONJSA-N	178.275	2.871	0	50	AFAA	
Sc1nc2ccccc2s1	18098783	YXIWHUQXZSMYRE-UHFFFAOYSA-N	167.258	2.585	0	50	AFAA	endogenous,in-man
Cc1cccc2[nH]c(Cl)nc12	34410851	SYUSWWBZZRCZGH-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=Cc1cc(Cl)cc2cccnc12	68590161	ZSFSBYVHCVFWQD-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
O[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2	100967060	UDDFVZBWCXTBMR-DRZSPHRISA-N	188.270	2.694	0	50	AFAA	
CCC[C@@H](O)c1ccc(F)cc1	394681	IRZIMCQXZSILPU-SNVBAGLBSA-N	168.211	2.659	0	50	AFAA	in-vitro
Nc1ccccc1OCc1ccccc1	406930	PLPVLSBYYOWFKM-UHFFFAOYSA-N	199.253	2.848	0	50	AFAA	in-vitro
CCC(O)(CC)c1ccccc1	1675696	XXCPOPNECJIJIH-UHFFFAOYSA-N	164.248	2.694	0	50	AFAA	
CCOc1cccc(N(CC)CC)c1	1693366	ODQSBWZDOSNPAH-UHFFFAOYSA-N	193.290	2.932	0	50	AFAA	
Cc1ccc(Cl)c(C)c1N	2583432	FGMXFOTYCHZCLA-UHFFFAOYSA-N	155.628	2.539	0	50	AFAA	
O=C(O)[C@H]1C[C@H]1c1cccc(Cl)c1	32009424	YGWYJGWUNQIPPV-IUCAKERBSA-N	196.633	2.528	0	50	AFAA	in-vitro
Clc1ccc2nccc(Cl)c2n1	32234144	PSSPSOSBJIWVGU-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
C[C@H]1CCC[C@@H](C)[C@@H]1NC1CC1	251578898	AXZUCHFKKQGHPR-JZYVYDRUSA-N	167.296	2.563	0	50	AFAA	
CCO[C@H]1CC(=O)CC[C@@H]1C(C)(C)C	725360026	GGDXQXJPBNSVIH-QWRGUYRKSA-N	198.306	2.807	0	50	AFAA	
CCCN(Cc1ccoc1)CC1CC1	218995	UAJGLVYSENBDBS-UHFFFAOYSA-N	193.290	2.902	0	50	AFAA	
Cc1nc2cc(Cl)ccc2[nH]1	394633	NICFDLORAOTXMD-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
CC(C)SC(C)C	1674077	XYWDPYKBIRQXQS-UHFFFAOYSA-N	118.245	2.536	0	50	AFAA	endogenous,in-man
O=Cc1cccc(-c2nccs2)c1	4253648	YJMGIEKCDQXKKZ-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	
CCCCC[C@@H]1CCC[C@@H]1O	33607958	MWYGSCHWFNRSET-ZJUUUORDSA-N	156.269	2.728	0	50	AFAA	in-vitro
CCCCCCC1CCNCC1	62951044	GVMFCPOAYNENIB-UHFFFAOYSA-N	169.312	2.956	0	50	AFAA	
O=C1c2ccccc2[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	104292509	YNXVRVCNNLPORR-VDUILEQBSA-N	196.249	2.789	0	50	AFAA	
CCCCc1ccc(CC(=O)O)cc1	2022909	ROVMLIKBAVUPPB-UHFFFAOYSA-N	192.258	2.656	0	50	AFAA	in-vitro
Clc1cccc([C@H]2CCCN2)c1	3732243	SRTPGDGQKPCDMC-SNVBAGLBSA-N	181.666	2.765	0	50	AFAA	in-vitro
COc1cccc(C(C)(C)C)c1	33836363	IPGSPXKLIPOGON-UHFFFAOYSA-N	164.248	2.993	0	50	AFAA	in-vitro
CCOc1ncc(Cl)cc1Cl	8253450	NBFXUKIVUZGELQ-UHFFFAOYSA-N	192.045	2.787	0	50	AFAA	
Cc1nc(-c2ccncc2)cs1	72284219	SZDNUULQXPIYIT-UHFFFAOYSA-N	176.244	2.514	0	50	AFAA	in-vitro
Cc1cc2ccccc2cc1CCN	1857780555	RCYYMCFVPPKBDP-UHFFFAOYSA-N	185.270	2.649	0	50	AFAA	
CCC(=O)Nc1ccc(C)cc1C	239151	HQYJBDRADQYZIZ-UHFFFAOYSA-N	177.247	2.652	0	50	AFAA	
NCc1ccccc1-c1ccccc1	1632969	YHXKXVFQHWJYOD-UHFFFAOYSA-N	183.254	2.812	0	50	AFAA	in-vivo
O=C1CC[C@@]23C=C[C@@]2(CCCC3)C1	45027834	GVILNHLIQFSFQT-RYUDHWBXSA-N	176.259	2.856	0	50	AFAA	
C=COC(=O)c1ccccc1Cl	2522843	ZJIHUSWGELHYBJ-UHFFFAOYSA-N	182.606	2.640	0	50	AFAA	in-vitro
CCC(=O)c1cc(C)sc1C	19089777	FFXXALUAXRWQPV-UHFFFAOYSA-N	168.261	2.958	0	50	AFAA	in-vitro
CC(=O)c1ccc2occc2c1	22129903	HKZKHVRQQAJMBP-UHFFFAOYSA-N	160.172	2.635	0	50	AFAA	in-vitro
Fc1ccc(Cl)c(S)c1F	40571878	VEHXKWMFVMPROG-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
C[C@@H]1CC[C@](CO)([Si](C)(C)C)C1	169832204	ZCHARCVILOOTSR-ZJUUUORDSA-N	186.371	2.877	0	50	AFAA	
C=CC(=O)NC(C)(C)CC(C)(C)C	1648379	YRDNVESFWXDNSI-UHFFFAOYSA-N	183.295	2.503	0	50	AFAA	
CCC[C@@H](C)CC	1699400	VLJXXKKOSFGPHI-ZETCQYMHSA-N	100.205	2.833	0	50	AFAA	biogenic,in-vitro
FC(F)(F)CC(F)(F)Cl	1847394	LLJWABOOFANACB-UHFFFAOYSA-N	168.492	2.770	0	50	AFAA	
Cc1c(C)n2c3c(cccc13)CC2	3124432	HMDZEAHDWNDDRP-UHFFFAOYSA-N	171.243	2.814	0	50	AFAA	
C[C@@H](NC1CC1)C1CCCCC1	3636256	ZBZBLHBMSYUBHO-SECBINFHSA-N	167.296	2.707	0	50	AFAA	
CCC[C@H](N)c1cccs1	4383806	TZMMVAUKJDWTAK-ZETCQYMHSA-N	155.266	2.548	0	50	AFAA	in-vitro
COc1ccc([C@@H](N)CC(C)C)cc1	19414236	FSHDLXLCSWJABP-LBPRGKRZSA-N	193.290	2.741	0	50	AFAA	
COc1cccc2nc(Cl)ccc12	95093378	ACMDJXKHEUGSIS-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
COc1c(Cl)cc(Cl)nc1C	95347794	WSWSMBKVLHIECU-UHFFFAOYSA-N	192.045	2.705	0	50	AFAA	
CC[C@@H](C)NCCc1ccccc1	2027695	QQANEHTZDNVRFU-LLVKDONJSA-N	177.291	2.617	0	50	AFAA	
CCCC(CCC)c1nnc(N)s1	3716766	KEVBWBAUTZIGDJ-UHFFFAOYSA-N	199.323	2.804	0	50	AFAA	in-vitro
Cc1cccc(Cl)c1S	5218686	WNRLJMYSWRBJIG-UHFFFAOYSA-N	158.653	2.937	0	50	AFAA	
CNC[C@@]1(c2ccccc2)CC1(C)C	19088142	ZLYQUZYIAHGRFO-CYBMUJFWSA-N	189.302	2.574	0	50	AFAA	in-vitro
O=Cc1c(O)ccc(Cl)c1Cl	32166494	MYRBSVRXUYEZPM-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CCC(=O)c1ccsc1C	85471712	RGZHXPXCYDKTPV-UHFFFAOYSA-N	154.234	2.649	0	50	AFAA	in-vitro
Cc1ccc(Cl)cc1N=S=O	96032105	GUDPXMSDRDDMNS-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
Cc1ccc(C(F)F)c(O)c1	212047954	CWAHUBUCKBBQKK-UHFFFAOYSA-N	158.147	2.638	0	50	AFAA	
Nc1cc(Cl)ccc1Cl	154585	AVYGCQXNNJPXSS-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	in-vitro
Cc1cc(C)c(C)cc1C	1295393	SQNZJJAZBFDUTD-UHFFFAOYSA-N	134.222	2.920	0	50	AFAA	in-vitro
CC(C)(C)Oc1ccccc1	1718954	PNKZBZPLRKCVLI-UHFFFAOYSA-N	150.221	2.864	0	50	AFAA	in-vitro
C=C/C=C/c1ccccc1	2528306	XZKRXPZXQLARHH-XVNBXDOJSA-N	130.190	2.886	0	50	AFAA	in-vitro
Cc1cc(Br)cs1	2528624	ABMUSXPGSSMPLK-UHFFFAOYSA-N	177.066	2.819	0	50	AFAA	in-vitro
CCSc1cccc(O)c1	39335831	SUAVQUACSSRUTG-UHFFFAOYSA-N	154.234	2.504	0	50	AFAA	
CC[C@H](O)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	141651787	KRNBCGJRVQDZBV-NAKRPEOUSA-N	182.307	2.830	0	50	AFAA	
CCN1CCCc2cc(F)ccc21	144095023	XQSXTMUEVFFMQJ-UHFFFAOYSA-N	179.238	2.598	0	50	AFAA	
CCOC(/C=C/C(F)(F)F)OCC	1535641111	DGDNOOLXDCTNTR-AATRIKPKSA-N	198.184	2.504	0	50	AFAA	
CCCC(=O)Nc1cccc(F)c1	383736	VSIAODOMQWWGIL-UHFFFAOYSA-N	181.210	2.564	0	50	AFAA	
COc1ccc2nc(Cl)ccc2c1	2569830	ZFEJTYQUWRVCFW-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
COc1cccc(-c2cccc(N)c2)c1	2574103	FTMWHDFYWZAJNW-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
c1ccc(Oc2ccccn2)cc1	13283271	MEAAWTRWNWSLPF-UHFFFAOYSA-N	171.199	2.874	0	50	AFAA	
Fc1cnc(Cl)c(C(F)(F)F)c1	30714883	FJFGWJRMKPXMIJ-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
CN[C@@H](C1CCCCC1)C(F)(F)F	78676886	QAKGMUMWTVXEOI-QMMMGPOBSA-N	195.228	2.717	0	50	AFAA	
CNc1ccc2cc(C=O)ccc2c1	147739154	CXMRVPIRPHNCAH-UHFFFAOYSA-N	185.226	2.694	0	50	AFAA	
Cc1ccc(C=O)c(C(F)(F)F)c1	198855835	RQGFDHVQVPULNA-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	
Cc1ccc2cccnc2c1	17433785	KDYVCOSVYOSHOL-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
[C-]#[N+]c1cc(C)cc(C)c1	100000335	WUJAMZCCCPVMFT-UHFFFAOYSA-N	131.178	2.854	0	50	AFAA	in-vitro
OC1c2ccccc2Oc2ccccc21	58266	JFRMYMMIJXLMBB-UHFFFAOYSA-N	198.221	2.874	0	50	AFAA	biogenic,in-vitro
Clc1cccc2cc[nH]c12	403204	WMYQAKANKREQLM-UHFFFAOYSA-N	151.596	2.821	0	50	AFAA	in-vitro
CC(C)=C(CO)CCC(C)C	1635708	SDKONKRTCOVRFN-UHFFFAOYSA-N	156.269	2.751	0	50	AFAA	
CC(C)OC(=O)Nc1ccc(F)cc1	395214	XTCWVXQYEJCVEN-UHFFFAOYSA-N	197.209	2.783	0	50	AFAA	
CCCCSc1nc(C)cc(C)n1	1670807	WBFMKGRUVHRHBZ-UHFFFAOYSA-N	196.319	2.986	0	50	AFAA	
C/C(=C\c1cccc(Cl)c1)C(=O)O	5220663	FCGZPQKRDHNWQS-FNORWQNLSA-N	196.633	2.828	0	50	AFAA	in-vitro
Oc1ccccc1/C=C/Br	685964071	TVJXXGSUJKNVKR-AATRIKPKSA-N	199.047	2.758	0	50	AFAA	
CC(C)=CC=C(C)C	1712477	DZPCYXCBXGQBRN-UHFFFAOYSA-N	110.200	2.919	0	50	AFAA	in-vitro
Brc1cnc2occc2c1	39169023	ILFJFOMSHYIUTA-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CC(F)(F)c1cc(F)ccc1N	584880137	NBCRSGDBKXWMAB-UHFFFAOYSA-N	175.153	2.520	0	50	AFAA	
O[C@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3	43762212	MBHPMBWAFUVWFM-RWMBFGLXSA-N	188.270	2.590	0	50	AFAA	
CC1CCC(F)(F)CC1	66324183	WQNDAVGXCMQSSH-UHFFFAOYSA-N	134.169	2.832	0	50	AFAA	
Cc1cc(N=S=O)ccc1Cl	96032110	VKYRCOJNDBEPBD-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
CCN(CC)c1cccc(S)c1	148843808	ZAPMEBWMIXRJEW-UHFFFAOYSA-N	181.304	2.822	0	50	AFAA	
Fc1ccc(C(F)(F)F)cc1	164437	UNNNAIWPDLRVRN-UHFFFAOYSA-N	164.101	2.845	0	50	AFAA	in-vitro
CCOC(=O)CC1CCCCC1	388463	ZBDAMDWKXGTKBT-UHFFFAOYSA-N	170.252	2.520	0	50	AFAA	
CN[C@@H](C)CC1CCCCC1	1481910	JCRIVQIOJSSCQD-VIFPVBQESA-N	155.285	2.565	0	50	AFAA	fda
CC(C)(C)c1csc(S)n1	2511155	LORVDQSPQDOFQN-UHFFFAOYSA-N	173.306	2.729	0	50	AFAA	
CCCCCC[C@@H]1CCC(=O)O1	3860322	IFYYFLINQYPWGJ-SECBINFHSA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
CCNc1ccc(F)cc1C	19961440	FVCNKJAZVRCIJJ-UHFFFAOYSA-N	153.200	2.566	0	50	AFAA	
Oc1cc(F)cc(-c2ccco2)c1	65340675	JIDOHQUFVYZIQR-UHFFFAOYSA-N	178.162	2.791	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C/c1ccc(Cl)cc1	97583	GLJATYFHELDGEA-AATRIKPKSA-N	183.594	2.587	0	50	AFAA	in-vitro
Clc1ccc(-c2ccncn2)cc1	407456	VLTUEYYJOSBGBU-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	
Cc1csc(-c2ccc(O)cc2)n1	4207441	KYCMBRIDHHFYQX-UHFFFAOYSA-N	191.255	2.824	0	50	AFAA	
Clc1cncc(-c2ccccc2)n1	33784111	XSCFGLUXJLGZJE-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
CCCNc1ncc(Cl)cc1F	38536973	GSNZWJLCPUTDEJ-UHFFFAOYSA-N	188.633	2.696	0	50	AFAA	
C/C=C(\Cl)CC	78468598	VSQKJRIDGSFPSI-HYXAFXHYSA-N	104.580	2.539	0	50	AFAA	
O=Cc1cc2ccc(F)cc2s1	82320958	DYXDGBIIKCSDBL-UHFFFAOYSA-N	180.203	2.853	0	50	AFAA	
C1=C[C@H]2CC[C@H]1[C@@H]1CSC[C@H]12	100971914	JXDOOALAVGXVII-XKNYDFJKSA-N	166.289	2.562	0	50	AFAA	
c1coc(-c2ccc3cc[nH]c3n2)c1	137650886	RQOGKGHHBZPGCV-UHFFFAOYSA-N	184.198	2.823	0	50	AFAA	
O=C(O)/C=C/c1ccc2ccccc2c1	153595	KWGPBDBAAXYWOJ-SOFGYWHQSA-N	198.221	2.938	0	50	AFAA	in-vitro
Cc1ccc2oc(Cl)nc2c1	19090711	AVJUFHRBOJNDFG-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	
ClC1(Cl)[C@H]2CCCCCO[C@@H]21	43214647	DRXBLCCBPAQIAQ-BQBZGAKWSA-N	195.089	2.749	0	50	AFAA	
CCCc1cc(F)c(O)c(F)c1	116431651	ILQZCTDZLUKETN-UHFFFAOYSA-N	172.174	2.623	0	50	AFAA	
O=Cc1cccc2ccc(Cl)nc12	122373225	DIQCISRJIRIAQI-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
COc1ccccc1C12CC(C1)C2	144547401	SHELIZUXKBACHF-UHFFFAOYSA-N	174.243	2.747	0	50	AFAA	
CC=C=C(C)[Si](C)(C)C	170163540	JGOGDIIEKVYPFO-UHFFFAOYSA-N	140.302	2.985	0	50	AFAA	
ClC1(Cl)[C@H]2CCCC[C@H]21	1685681	MBPSCGRETWPLSI-OLQVQODUSA-N	165.063	2.980	0	50	AFAA	in-vitro
CCC/C=C/COC(=O)CCC	2384561	PCGACKLJNBBQGM-VOTSOKGWSA-N	170.252	2.686	0	50	AFAA	endogenous,in-man
C[C@@H]1c2ccc(O)cc2OC1(C)C	39207266	YWFHYFLFJRJJDF-SSDOTTSWSA-N	178.231	2.667	0	50	AFAA	in-vitro
CC[C@@H](C)Oc1c(N)cccc1F	132647812	UWENSUIMDXZORE-SSDOTTSWSA-N	183.226	2.585	0	50	AFAA	
CC(C)(C)S[C@H]1CCC[C@@H](O)C1	1857779320	DYBWEPJTDUSHKG-BDAKNGLRSA-N	188.336	2.822	0	50	AFAA	
O=Cc1cccc(C(F)(F)F)c1	164958	NMTUHPSKJJYGML-UHFFFAOYSA-N	174.121	2.518	0	50	AFAA	
O[C@H](Cc1ccccc1)c1ccccc1	1230351	GBGXVCNOKWAMIP-CQSZACIVSA-N	198.265	2.963	0	50	AFAA	
CC[C@H](C)NCc1cccc(OC)c1	8326763	ORPHYGSUWZTHAY-JTQLQIEISA-N	193.290	2.583	0	50	AFAA	
CCCCOc1cccc([C@@H](C)N)c1	13330585	ZCRMOCHTRUKNAJ-SNVBAGLBSA-N	193.290	2.885	0	50	AFAA	
CC(C)c1nc(-c2ccccc2)no1	39271206	LJQVRBYODUPFNI-UHFFFAOYSA-N	188.230	2.860	0	50	AFAA	
CSc1cc(Cl)nc(Cl)n1	138546866	OYUCPHYZEOODST-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	
C[C@]12C[C@@H]3[C@H](c4ccccc41)[C@@H]32	257357873	QNNOVYZSTZHNLJ-KLHWPWHYSA-N	156.228	2.691	0	50	AFAA	
COc1cccc2ccc(Cl)nc12	231970	IYADVMNJDHMUBV-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
Cc1cccc2c1N[C@@H](C)[C@H]2C	1644615	IUWFIUDNAUTXKR-BDAKNGLRSA-N	161.248	2.913	0	50	AFAA	
CC(=O)c1cc(F)cc(Cl)c1	2527757	BVKHCVHYQNGCSC-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
CC(C)(C)Sc1cnccc1N	4352662	QRDUGPXMIHNZDN-UHFFFAOYSA-N	182.292	2.554	0	50	AFAA	
ClC(Cl)(Cl)Cl	8214515	VZGDMQKNWNREIO-UHFFFAOYSA-N	153.823	2.553	0	50	AFAA	endogenous,in-man
Cc1ccc(C)n1C1CCC(N)CC1	53711432	HLLAUVNEHBYVIA-UHFFFAOYSA-N	192.306	2.547	0	50	AFAA	in-vitro
CCC(=O)c1ccc(Cl)cc1OC	140325013	PELVKTMDDXVZAT-UHFFFAOYSA-N	198.649	2.941	0	50	AFAA	
CCCCN(CC)CCCC	2510141	BBDGYADAMYMJNO-UHFFFAOYSA-N	157.301	2.909	0	50	AFAA	in-vitro
C=CC(=O)Oc1ccc2ccccc2c1	2571985	SLVJUZOHXPZVLR-UHFFFAOYSA-N	198.221	2.931	0	50	AFAA	
Fc1cccc([C@H]2CCCCN2)c1	3734627	YTYUBQPJRNWHGE-LLVKDONJSA-N	179.238	2.640	0	50	AFAA	in-vitro
Nc1cnc2c(F)cccc2c1Cl	165866321	SVRXLZLSKJPGFL-UHFFFAOYSA-N	196.612	2.610	0	50	AFAA	
[CH]1[CH][C]2C[C@H]3[C@H]4CC[C@@H](C4)[C@H]3[C]2[CH]1	257358126	RVYBAPOIWHTZNC-UKJIMTQDSA-N	171.263	2.828	0	50	AFAA	
Cc1nc2ccccc2s1	388076	DXYYSGDWQCSKKO-UHFFFAOYSA-N	149.218	2.605	0	50	AFAA	endogenous,in-man
Nc1cccc2c1Cc1ccccc1-2	1682486	CYSPWCARDHRYJX-UHFFFAOYSA-N	181.238	2.840	0	50	AFAA	
CC(=O)c1cc(C)cc(C)c1	2039612	BKIHFZLJJUNKMZ-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	
CCCOc1ccc(N)cc1Cl	8730319	ONECGTDGZWJLPQ-UHFFFAOYSA-N	185.654	2.711	0	50	AFAA	in-vitro
COC1=NC(C)=C[C@H](C)C=C(C)C1	71785378	ZNONLNWQLHECKK-MRVPVSSYSA-N	179.263	2.921	0	50	AFAA	
CC1(C)[C@H]2CC=CC[C@H]21	71785581	DOFVWVNCEYGKEC-OCAPTIKFSA-N	122.211	2.609	0	50	AFAA	
COc1cc(Cl)cc2ncccc12	216624030	OSRBMFOVGRWCTQ-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
CC[C@@H](C)[C@H](C(=O)O)c1ccccc1	407101	NQVALZRLGIRTKX-KOLCDFICSA-N	192.258	2.901	0	50	AFAA	in-vitro
CC[C@@H](C)CCCCCO	2578937	WWRGKAMABZHMCN-SECBINFHSA-N	144.258	2.585	0	50	AFAA	in-vitro
Cc1ccc(CNC(C)C)s1	10435901	QSEGGAKJDUJEOG-UHFFFAOYSA-N	169.293	2.555	0	50	AFAA	in-vitro
CC(C)(C)Oc1ccc(F)cc1N	20507028	TZPORLMVZKVDQL-UHFFFAOYSA-N	183.226	2.585	0	50	AFAA	
C1=Cc2ccccc2CC1	49771086	KEIFWROAQVVDBN-UHFFFAOYSA-N	130.190	2.646	0	50	AFAA	in-vitro
CC(C)(C)c1ccc(N)cc1F	138718385	RJGMZDLOXKYIPE-UHFFFAOYSA-N	167.227	2.705	0	50	AFAA	
Cc1cc(Cl)cc(CN)c1Cl	247937894	SZDWBXFSPLYJMN-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CC[C@@H](C)O[C@H]1CC(=O)CCC1(C)C	725358963	AMNPPUYPSZNANK-KOLCDFICSA-N	198.306	2.949	0	50	AFAA	
CC/C=C\CCCCCO	5227023	XJHRZBIBSSVCEL-ARJAWSKDSA-N	142.242	2.505	0	50	AFAA	endogenous,in-man
OCc1ccc(-c2ccco2)s1	12370357	NQUWBSVOCVFVGF-UHFFFAOYSA-N	180.228	2.500	0	50	AFAA	
CCCCOc1cccnc1OCC	74934296	XAALXTHNFITHSA-UHFFFAOYSA-N	195.262	2.659	0	50	AFAA	in-vitro
CCCCN[C@@H]1CCCc2[nH]ccc21	725273181	ZSNYXKWSAJOWIG-LLVKDONJSA-N	192.306	2.782	0	50	AFAA	
CC(C)=C[C@@H]1C[C@@H](C)CCO1	2018445	CZCBTSFUTPZVKJ-VHSXEESVSA-N	154.253	2.768	0	50	AFAA	endogenous,in-man
CCC[C@H](C)[C@@H](O)[C@@H](C)CC	2166571	MWWSGOVAPIIIAZ-GUBZILKMSA-N	158.285	2.830	0	50	AFAA	
CCn1c(C2CCCC2)n[nH]c1=S	2526634	UGFRRDLAVPGKDJ-UHFFFAOYSA-N	197.307	2.618	0	50	AFAA	in-vitro
C[C@@H](N)c1ccccc1C(F)(F)F	2598069	DPLIMKBGTYIUCB-ZCFIWIBFSA-N	189.180	2.725	0	50	AFAA	in-vitro
CCCN[C@H](C)c1ccccc1	4698877	MQOWUQJOBIHPPR-SNVBAGLBSA-N	163.264	2.747	0	50	AFAA	in-vitro
Fc1cc(Cl)cnc1Cl	38528619	UMURTAGJSLLLMZ-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
CC[C@@H](C)Oc1cc(C)ccc1CN	51581225	HWAGRBFAABXCQC-SNVBAGLBSA-N	193.290	2.631	0	50	AFAA	in-vitro
CC(C)c1ccc(F)c(O)c1	95710381	MYWCEOVGYHNCGQ-UHFFFAOYSA-N	154.184	2.655	0	50	AFAA	
C/C(=C/c1ccc(Cl)cc1)[N+](=O)[O-]	97928	ABSQKQKOEFDZTI-SREVYHEPSA-N	197.621	2.978	0	50	AFAA	
O[C@H]1CCCSc2ccccc21	347380	KAFZCUFUJCWFTO-VIFPVBQESA-N	180.272	2.606	0	50	AFAA	in-vitro
CCCC(=O)Nc1ccc(C)cc1	405574	KQPVRCMWSSRUKH-UHFFFAOYSA-N	177.247	2.734	0	50	AFAA	
COc1ccc(Cl)c(C(C)=O)c1	1678780	WORVKDABKDAROB-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
C/C=C/c1ccccc1	1692469	QROGIFZRVHSFLM-QHHAFSJGSA-N	118.179	2.720	0	50	AFAA	in-vitro
CCCCCC[C@@H]1OC[C@@H](C)O1	1693631	GFNFPBSXMBRHRU-NXEZZACHSA-N	172.268	2.718	0	50	AFAA	endogenous,in-man
CC(C)CCOc1ccc(C=O)cc1	1695468	WWBHAIFPHGGVCW-UHFFFAOYSA-N	192.258	2.924	0	50	AFAA	in-vitro
O=C(Nc1cccc(Cl)c1)C1CC1	4666249	QOGAQGLPMQVRTR-UHFFFAOYSA-N	195.649	2.689	0	50	AFAA	
Cc1ccc(N=S=O)cc1Cl	96032106	BZLUAWAGNGJKAK-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
CC(C)(C)[C@@H]1CCC[C@@H](F)C1=O	536955291	OQEGARGUPCTSRF-HTQZYQBOSA-N	172.243	2.740	0	50	AFAA	
O[C@@H](Cc1ccccc1)c1ccccc1	1230350	GBGXVCNOKWAMIP-AWEZNQCLSA-N	198.265	2.963	0	50	AFAA	
CCCOC(=O)/C=C/c1ccccc1	1530406	OLLPXZHNCXACMM-CMDGGOBGSA-N	190.242	2.653	0	50	AFAA	in-vitro
c1ccc(-c2cc3nccnc3[nH]2)cc1	1586981	ONJMAXYFHBVNTH-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
Cn1sc2ccccc2c1=S	4823373	RHJDOWRMOQVRAU-UHFFFAOYSA-N	181.285	2.969	0	50	AFAA	
O=C(O)[C@@H]1C[C@H]1c1cccc(Cl)c1	32009423	YGWYJGWUNQIPPV-DTWKUNHWSA-N	196.633	2.528	0	50	AFAA	in-vitro
Cc1cc(C(F)(F)F)ccc1C=O	66322932	KOTSMKHJROJDLP-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	in-vitro
CNc1cccc(C2CC2)c1	238319832	ZUPIODAOUBVVGZ-UHFFFAOYSA-N	147.221	2.606	0	50	AFAA	
CC1(C)Cc2cccc(C(=O)O)c2C1	1857783035	KMSPXUMFWSZXPC-UHFFFAOYSA-N	190.242	2.510	0	50	AFAA	
CCCCNCc1sccc1C	7261610	CPRAFZHFARXMIU-UHFFFAOYSA-N	183.320	2.946	0	50	AFAA	
CCOC(=O)[C@@H]1[C@H]2C=CCCCC[C@@H]12	17003944	KLGKNWAEEGYELT-HBNTYKKESA-N	194.274	2.542	0	50	AFAA	
CCOc1c(F)cc(O)cc1Cl	38529980	SBGFBMVWWJYFAI-UHFFFAOYSA-N	190.601	2.583	0	50	AFAA	
CCOC(=O)c1cccc(C)c1Cl	95916013	MJPALPLZFRWQEN-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	
C/C(=C\Br)c1ccncc1	118232206	VXANMPCZLCIFMM-VOTSOKGWSA-N	198.063	2.837	0	50	AFAA	
Cn1nc(C(F)F)cc1-c1ccco1	601013370	JLDXDINMOCGBRI-UHFFFAOYSA-N	198.172	2.618	0	50	AFAA	
CCOc1cc(F)ccc1Cl	2567849	PRQZQYZDNHYNMM-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
c1csc([C@H]2CCCCN2)c1	3734421	IRHBPLJGCWXMPV-MRVPVSSYSA-N	167.277	2.563	0	50	AFAA	in-vitro
Cc1cc2sc(N)nc2cc1Cl	4299005	FFWBEOJHVGXEMJ-UHFFFAOYSA-N	198.678	2.840	0	50	AFAA	in-vitro
FC1(F)Oc2cccc(Cl)c2O1	147578907	HYRYIXPXXZPGTJ-UHFFFAOYSA-N	192.548	2.662	0	50	AFAA	
Cc1ccc(F)cc1-c1ccn[nH]1	224953117	UEOIARPZZFFNTF-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	
CC(C)(C)NC1CCCCC1	2545398	MTEWAFVECQBILW-UHFFFAOYSA-N	155.285	2.707	0	50	AFAA	in-vitro
Cc1n[nH]c(C)c1Cc1ccccc1	3164664	DYXNQVLCTOFNRG-UHFFFAOYSA-N	186.258	2.617	0	50	AFAA	in-vitro
CCNc1snc2ccccc12	5853577	HYMICPOXKZEDRM-UHFFFAOYSA-N	178.260	2.728	0	50	AFAA	
CC(C)(O)c1ccccc1Cl	37379772	UALUYGFVNLQVFT-UHFFFAOYSA-N	170.639	2.567	0	50	AFAA	in-vitro
N[C@H]1c2ccccc2CC12CCCC2	1857779861	SFZOZJLSIJDHCW-LBPRGKRZSA-N	187.286	2.803	0	50	AFAA	
c1cncc(-c2nc3ccccc3[nH]2)c1	50724	BOUOQESVDURNSB-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
Cc1cc2cc(F)ccc2[nH]1	403325	JJIUISYYTFDATN-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
COC(=O)CCCCc1ccccc1	1627112	BNNWLDUOVGYRLY-UHFFFAOYSA-N	192.258	2.572	0	50	AFAA	in-vitro
CCCCCNCCCCC	1693404	JACMPVXHEARCBO-UHFFFAOYSA-N	157.301	2.956	0	50	AFAA	in-vitro
CC[C@@H](O)[C@@H](C)c1ccccc1	3137124	ZAVUCMNPDULTMU-GXSJLCMTSA-N	164.248	2.561	0	50	AFAA	
Cc1cc(C)n(-c2ccccc2F)n1	32008203	OTOMLRKRLXXDCJ-UHFFFAOYSA-N	190.221	2.628	0	50	AFAA	
CC(F)(F)c1ccc(Cl)nc1	141718367	MIPDOKCSQCJWNE-UHFFFAOYSA-N	177.581	2.847	0	50	AFAA	
CC(C)(C)COc1ncccc1F	230536046	DCCVBBVHFLGTIG-UHFFFAOYSA-N	183.226	2.646	0	50	AFAA	
C[C@H]1CCC(=O)C[C@@H]1OC(C)(C)C	725363591	ZWUWEYCRXXPLSE-WPRPVWTQSA-N	184.279	2.559	0	50	AFAA	
COC(OC)c1ccc(Cl)cc1	403314	YRNBYTFFWMWTGG-UHFFFAOYSA-N	186.638	2.631	0	50	AFAA	
Cc1ccccc1-n1cccc1	1519709	WZAWYAGHQJNKTF-UHFFFAOYSA-N	157.216	2.786	0	50	AFAA	in-vitro
CCCCSCN1CCCCC1	2160214	UZMOFEYRJGKAET-UHFFFAOYSA-N	187.352	2.963	0	50	AFAA	
Oc1ccc2ccc(Cl)nc2c1	5995928	OKRDYODLCPEIMP-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
CC1(C)C(=O)CC[C@H]2CCC=C21	32134941	KETIMECUIGMKNI-MRVPVSSYSA-N	164.248	2.712	0	50	AFAA	
CN1CCCC[C@H]2CCCC[C@H]21	71785331	LBMUHDBLQKJURH-GHMZBOCLSA-N	167.296	2.661	0	50	AFAA	
[C-]#[N+]c1cccc(Cl)c1	95686581	UTZNDODICCTTBA-UHFFFAOYSA-N	137.569	2.891	0	50	AFAA	in-vitro
[C-]#[N+]c1ccc(CC)cc1	100000334	ADMGWKJOPIZBNE-UHFFFAOYSA-N	131.178	2.800	0	50	AFAA	in-vitro
CCCS[C@@H]1CC(=O)CC[C@H]1C	725360722	IWCLGBNEUMRKIX-PSASIEDQSA-N	186.320	2.887	0	50	AFAA	
N[C@@H]1c2ccccc2C2CCC1CC2	1857783463	QNZCWOHUTNUQAS-ZPPKWKGLSA-N	187.286	2.974	0	50	AFAA	
Cc1ccc(C(C)C)c(C(=O)O)c1O	156061	ZHLQYPNVDAMSFD-UHFFFAOYSA-N	194.230	2.522	0	50	AFAA	in-vitro
Cc1nnc(Cl)c2ccccc12	254692	IEDBAGGSOLFBBH-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
COc1cc2sc(C)nc2cc1C	285045	AVBHDKMHDNTVLR-UHFFFAOYSA-N	193.271	2.922	0	50	AFAA	
CSC(=S)Nc1ccccc1	1512659	MOOSRNWDPWTOBF-UHFFFAOYSA-N	183.301	2.746	0	50	AFAA	
CCCC(OCC)(OCC)OCC	1630039	KOPMZTKUZCNGFY-UHFFFAOYSA-N	190.283	2.550	0	50	AFAA	in-vitro
CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C	1646243	WMZURKKTJQPBOJ-UHFFFAOYSA-N	198.306	2.853	0	50	AFAA	
CC[C@H]1CCCC[C@@]1(O)CC	1691022	FHPIIUUMMWHNFC-UWVGGRQHSA-N	156.269	2.728	0	50	AFAA	
CCc1cc(Cl)ccc1O	2016916	QCEDDUSMBLCRNH-UHFFFAOYSA-N	156.612	2.608	0	50	AFAA	in-vitro
NCCCCc1ccc(Cl)cc1	11596956	DBRKOJIBBAJAII-UHFFFAOYSA-N	183.682	2.621	0	50	AFAA	
c1ccc2c(c1)CCN[C@@H]2C1CCC1	35882001	BZKHQILNYWQRIO-CYBMUJFWSA-N	187.286	2.674	0	50	AFAA	
CCC[C@@H]1CC[C@@H](C)C[C@H]1O	239235405	VWXNPISBYOISDJ-OPRDCNLKSA-N	156.269	2.584	0	50	AFAA	
CC(C)[C@@H]1OC[C@H](c2ccccc2)O1	402185	LYTZYXJGLNHQAS-VXGBXAGGSA-N	192.258	2.757	0	50	AFAA	in-vitro
C/C=C/[C@H](O)C1CCCCC1	1765520	WZIIBXRIIUAFOT-LFKJVQOCSA-N	154.253	2.504	0	50	AFAA	in-vitro
CC(C)Cc1ccc([C@@H](C)CO)cc1	32200123	IZXWIWYERZDWOA-NSHDSACASA-N	192.302	2.981	0	50	AFAA	in-vitro
CCOc1cccc(CC)c1	39251087	YYVPGRKKLXODNX-UHFFFAOYSA-N	150.221	2.648	0	50	AFAA	
O[C@H]1C=C[C@@]23C=CC=C[C@]12CCCC3	101140124	MBHPMBWAFUVWFM-AVGNSLFASA-N	188.270	2.590	0	50	AFAA	
CCO[C@H]1CC(=O)CCC12CCCC2	725362734	VJXHADNOAMUMIH-NSHDSACASA-N	196.290	2.705	0	50	AFAA	
CC(=O)Nc1cccc(C(C)(C)C)c1	76111	RLXHLYLAHSJMNB-UHFFFAOYSA-N	191.274	2.943	0	50	AFAA	
O=C(O)c1cc(Cl)sc1Cl	1653224	FBUUZRITKBLZJX-UHFFFAOYSA-N	197.042	2.753	0	50	AFAA	in-vitro
CCCCC(=O)Nc1ccc(O)cc1	2061779	ZPUFUUFLTKLBOV-UHFFFAOYSA-N	193.246	2.521	0	50	AFAA	in-vitro
Clc1ccccc1-c1ncco1	2513521	IWUACMRENZNWBB-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
O[C@H]1CCC/C=C/CCCC1	3070131	NJKICLYQBSRNSH-YOLVWIGZSA-N	154.253	2.648	0	50	AFAA	
CC[C@@H](O)[C@H](C)c1ccccc1	3137126	ZAVUCMNPDULTMU-MWLCHTKSSA-N	164.248	2.561	0	50	AFAA	
COC(=O)[C@@]1(C)CCC(C)=C(C)C1	5305497	MQWHUDWLNDHZOH-NSHDSACASA-N	182.263	2.686	0	50	AFAA	
Fc1cccc(N2CCCCC2)c1	82712994	BKPSCHXBECTTLS-UHFFFAOYSA-N	179.238	2.816	0	50	AFAA	
C[C@H]1CCc2ccccc2[C@H]1N(C)C	96027064	AFYUWGRTECDOMU-GWCFXTLKSA-N	189.302	2.872	0	50	AFAA	
C[Si](C)(C)c1c(F)cccc1F	169816106	SKXITAOLMMHTSA-UHFFFAOYSA-N	186.277	2.510	0	50	AFAA	
CCN(CC)C(=O)Nc1ccccc1	374760	ZFJBSYYIOPSWAE-UHFFFAOYSA-N	192.262	2.560	0	50	AFAA	
Cc1ccccc1[C@H](C(=O)O)C(C)C	394072	SUDHCDMMONZPEZ-LLVKDONJSA-N	192.258	2.819	0	50	AFAA	in-vitro
Oc1cc(Cl)cc(Cl)c1	404351	VPOMSPZBQMDLTM-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	in-vitro
CNc1cccc2ccccc12	1699971	AKEYUWUEAXIBTF-UHFFFAOYSA-N	157.216	2.882	0	50	AFAA	in-vitro
CCCCCC(=O)N1CCCCCC1	4742810	SFNLTBBTWQJWDE-UHFFFAOYSA-N	197.322	2.969	0	50	AFAA	
Cn1ccc2ccc(Cl)cc21	16677932	YDLOPHRVGMIZDX-UHFFFAOYSA-N	165.623	2.832	0	50	AFAA	in-vitro
O=NC1(Cl)CCCCC1	32296862	NJGFNBVUIGJGOK-UHFFFAOYSA-N	147.605	2.652	0	50	AFAA	
CCSc1ccccc1OC	39311197	JKACBGBHMSTRGB-UHFFFAOYSA-N	168.261	2.807	0	50	AFAA	
C1=CC[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2C1	95878020	YPOHZFOZYNRWKX-DTIDVZRVSA-N	148.249	2.999	0	50	AFAA	
c1csc(CSc2ncc[nH]2)c1	96027255	VDZRPFLVQWHSAT-UHFFFAOYSA-N	196.300	2.764	0	50	AFAA	
c1ccc(NC2CCCCC2)nc1	135490	UUMQKWWKCDCMJS-UHFFFAOYSA-N	176.263	2.826	0	50	AFAA	in-vitro
COc1ccccc1C(C)(C)C	1704118	YIQUTYFGUKCQCY-UHFFFAOYSA-N	164.248	2.993	0	50	AFAA	in-vitro
CC(=O)[C@@](C)(Cl)Cc1ccccc1	2170630	CPPODVZTJWUXFW-NSHDSACASA-N	196.677	2.816	0	50	AFAA	
CCOP(=O)(CC1CC1)OCC	2559383	SEZHIFQWGROIOQ-UHFFFAOYSA-N	192.195	2.663	0	50	AFAA	
CCCCC[C@H](CC)OC(C)=O	2560610	STZUZYMKSMSTOU-JTQLQIEISA-N	172.268	2.908	0	50	AFAA	endogenous,in-man
COc1c(F)cc(Cl)cc1F	71790131	AVNULYVUAIRSFH-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	in-vitro
Fc1cccc2occc12	75629398	NZUXZSQNFHYMCH-UHFFFAOYSA-N	136.125	2.572	0	50	AFAA	in-vitro
C[C@@H]1NCCC[C@@H]1C1CCCCC1	306609793	KLEUZLBRULFFCD-JQWIXIFHSA-N	181.323	2.955	0	50	AFAA	
CC(C)(C)O[C@@H]1CC(=O)CCC1(C)C	725361681	NEBHQDBRUHHZKM-SNVBAGLBSA-N	198.306	2.949	0	50	AFAA	
CCC[C@@H]1CCC(=O)C[C@H]1SC	725362229	QWXPURLWLKHBFE-PSASIEDQSA-N	186.320	2.887	0	50	AFAA	
O[C@H]1CCCC[C@H]1c1ccccc1	1577066	AAIBYZBZXNWTPP-RYUDHWBXSA-N	176.259	2.705	0	50	AFAA	in-vitro
CC[C@@H](C)c1nccs1	2510149	MHJSWOZJMPIGJQ-ZCFIWIBFSA-N	141.239	2.657	0	50	AFAA	endogenous,in-man
Cc1ccc([C@H]2CCCN2)c(C)c1	3732344	UOPALANXPTYMFE-GFCCVEGCSA-N	175.275	2.728	0	50	AFAA	in-vitro
c1ccc2oc([C@@H]3CCCN3)cc2c1	3732485	VIZJJXVNOAMZKE-JTQLQIEISA-N	187.242	2.857	0	50	AFAA	
Cc1cc2nccc(Cl)c2o1	95708219	XWOCZGIJCBPCQX-UHFFFAOYSA-N	167.595	2.790	0	50	AFAA	
CN1C[C@]23CC=CC[C@@]2(CCCC3)C1	101037130	UNENWFCCCMUXDX-CHWSQXEVSA-N	191.318	2.829	0	50	AFAA	
COc1ccc(SC)c(C)c1	393358	FPJQQPOPOJLVNT-UHFFFAOYSA-N	168.261	2.726	0	50	AFAA	in-vitro
Cc1ccc(C(=O)c2ccco2)cc1	19093923	CCZNSSWUBXNIPL-UHFFFAOYSA-N	186.210	2.819	0	50	AFAA	in-vitro
CCOc1ccc(C)c(F)c1	74934317	RMPRAPVSEQLUAW-UHFFFAOYSA-N	154.184	2.533	0	50	AFAA	
C[C@@H]1[C@@H](c2ccccc2)CCCN1C	96026898	YGSCDPRMMHMQBM-YPMHNXCESA-N	189.302	2.884	0	50	AFAA	
C[C@@H]1CC(=O)Nc2ccc(Cl)cc21	238412837	ZIKBUVFYSCPEHB-ZCFIWIBFSA-N	195.649	2.786	0	50	AFAA	
C[C@@H]1[C@H]2C=C[C@@H]([C@@H]3C=C[C@@H]23)[C@@H]1C	253591164	OVAPAGAIKISKIM-MCNAKINOSA-N	160.260	2.877	0	50	AFAA	
COc1ccc2nc(C)sc2c1	388189	DYHLJSUORLPGNT-UHFFFAOYSA-N	179.244	2.613	0	50	AFAA	
COc1nc2c(Cl)cccc2s1	389882	XQWPDHWIZIUXDD-UHFFFAOYSA-N	199.662	2.958	0	50	AFAA	
CCCN(CCC)CCC	1632621	YFTHZRPMJXBUME-UHFFFAOYSA-N	143.274	2.518	0	50	AFAA	endogenous,in-man
CC1=CC(C)(C)Nc2ccc(O)cc21	4003349	QSINDHMECZQCAW-UHFFFAOYSA-N	189.258	3.000	0	50	AFAA	in-vitro
CC(C)Oc1ccnc(Cl)c1	82605413	MHMZKLHWXBGQHH-UHFFFAOYSA-N	171.627	2.522	0	50	AFAA	in-vitro
Cc1ccc(OC(C)C)cc1C=O	90413114	ZARSRZJKEYCAHR-UHFFFAOYSA-N	178.231	2.595	0	50	AFAA	in-vitro
Clc1cccnc1C1CC1	90413184	NQLWSKQUGUMFTF-UHFFFAOYSA-N	153.612	2.612	0	50	AFAA	in-vitro
CC12[C@H]3C4CCC5[C@H]3C1(C)[C@H]5[C@H]42	101036793	GVVGLLGORXOTIX-LFNJDJAHSA-N	160.260	2.544	0	50	AFAA	
CC(C)c1n[nH]c2nccc(Cl)c12	169233870	XAWZPCYFBBSSFU-UHFFFAOYSA-N	195.653	2.735	0	50	AFAA	
Cc1cc(F)cc(S)c1F	238528741	IKHZQTFVMAAOEM-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
CC1(C)CC2CCN1C(C)(C)C2	1306155	HLLQHWKGHJJMOS-UHFFFAOYSA-N	167.296	2.659	0	50	AFAA	in-vitro
CC[C@H](C)CC[C@](C)(O)CC	1687048	NPHCXUPGMINOPP-VHSXEESVSA-N	158.285	2.974	0	50	AFAA	
O=C1CCCC[C@@H]1Cc1ccccc1	2169116	CUYLPYBYCYQGCE-GFCCVEGCSA-N	188.270	2.988	0	50	AFAA	in-vitro
CC[C@H](N)C12CC3CC(CC(C3)C1)C2	3866434	RKPSOUZGYPZAHW-RFMXUXEOSA-N	193.334	2.940	0	50	AFAA	in-vitro
OC1CC(c2cccc(Cl)c2)C1	37461725	XRENHEYMBXIJNW-UHFFFAOYSA-N	182.650	2.578	0	50	AFAA	in-vitro
C=Cc1ccnc2ccc(OC)cc12	115337927	MVEMUFQTFPQYSQ-UHFFFAOYSA-N	185.226	2.886	0	50	AFAA	
O=Cc1ccc(-c2ccsc2)nc1	2527537	FWJYLCWTCJHNRK-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
Cc1ccc2c(c1)SCCN2	91305702	RWIXAXMOFJECFX-UHFFFAOYSA-N	165.261	2.513	0	50	AFAA	in-vitro
ClC1=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@H]2C=C[C@H]21	254380014	CQDDJTXBVHUDCG-JAJKTZHCSA-N	190.673	2.973	0	50	AFAA	
Clc1ccc2ncccc2c1	66127	GKJSZXGYFJBYRQ-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
CSc1ccc(CNC2CC2)cc1	360583	IGTPZGXOHNYESV-UHFFFAOYSA-N	193.315	2.661	0	50	AFAA	
COC(=O)c1oc2ccccc2c1C	1846665	HVUOTQOUAMXGLR-UHFFFAOYSA-N	190.198	2.528	0	50	AFAA	in-vitro
O=Cc1ccccc1-c1cccnc1	2583836	DTUANRRVVJRTJS-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
CC[C@@H](C)c1ccccc1N	4520944	XAGPXEVNCJHXCL-MRVPVSSYSA-N	149.237	2.782	0	50	AFAA	
Cc1n[nH]c2ccc(Cl)cc12	40448521	UCXGCJNTVZAVLG-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
OCc1c(Cl)ccc(F)c1Cl	115960942	XRJNYTQWCHPNAQ-UHFFFAOYSA-N	195.020	2.625	0	50	AFAA	in-vitro
CC/C=C(\[C@H](O)CC)[Si](C)(C)C	169827592	YBXXKNUECZTABD-NCXKZPMSSA-N	186.371	2.971	0	50	AFAA	
S=C1CCCN1c1ccccc1	282286	UQJCXIUXTZEXCC-UHFFFAOYSA-N	177.272	2.614	0	50	AFAA	
Cc1ccc([C@H](O)C(C)C)cc1	1233146	PKSSQQPDFFZHEU-LLVKDONJSA-N	164.248	2.684	0	50	AFAA	
CC(C)c1ccc(CCCN)cc1	11596882	RNWADJRXWKNYLC-UHFFFAOYSA-N	177.291	2.701	0	50	AFAA	in-vitro
Cc1ccncc1-c1cccc(C=O)c1	83137674	ZRRSZLSAEFEUSD-UHFFFAOYSA-N	197.237	2.870	0	50	AFAA	
Cc1nc2cc(C)c(C)cc2o1	394635	PDVDINPEWGXOHX-UHFFFAOYSA-N	161.204	2.753	0	50	AFAA	in-vitro
C[C@H](Nc1ccccc1)C1CC1	1044035	MONKBMHEHLHYQX-VIFPVBQESA-N	161.248	2.897	0	50	AFAA	
C/C=C/CCCC	1699516	OTTZHAVKAVGASB-HWKANZROSA-N	98.189	2.753	0	50	AFAA	in-vitro
Nc1cc(F)cc(C(F)(F)F)c1F	1706169	DUWMUFIUYCJZSF-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
Fc1ccccc1OC(F)(F)F	2560216	UKRYEFFTFFRSPY-UHFFFAOYSA-N	180.100	2.724	0	50	AFAA	in-vitro
Clc1c[nH]c2ccccc12	6117681	GVSMQKKMAYLKMM-UHFFFAOYSA-N	151.596	2.821	0	50	AFAA	in-vitro
Cc1sc(-c2ccccc2)nc1O	13822549	GEBCXCJPRRWDBA-UHFFFAOYSA-N	191.255	2.824	0	50	AFAA	
Cc1cc(Cl)c2cn[nH]c2c1	14984692	UTHDVLOCAYLOSJ-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
CC(C)c1nc(Cl)cc(Cl)n1	58048926	GZRKQOQFSXBYTB-UHFFFAOYSA-N	191.061	2.907	0	50	AFAA	
CC1=C(Br)CCC1	71786650	NEDZFKVJIOXYIB-UHFFFAOYSA-N	161.042	2.839	0	50	AFAA	
CC(=O)c1cscc1Cl	95802902	IBBXNLRTRSAJEP-UHFFFAOYSA-N	160.625	2.604	0	50	AFAA	
Cc1ccc(C(C)C)cc1O	967563	RECUKUPTGUEGMW-UHFFFAOYSA-N	150.221	2.824	0	50	AFAA	endogenous,in-man
Fc1ccc(F)c(Cl)c1S	40571898	ANYGKIJRPXKKPQ-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
COC1=NC(C)=C[C@@H](C)C=C(C)C1	104278597	ZNONLNWQLHECKK-QMMMGPOBSA-N	179.263	2.921	0	50	AFAA	
Cc1cc(C=O)ccc1C1CC1	162578037	ROSGFIPJFBRBNJ-UHFFFAOYSA-N	160.216	2.685	0	50	AFAA	
C[C@@H]1C[C@H]1[C@@H](N)c1ccc(Cl)cc1	169617275	PAVGZCOWAYRQDC-ONOSFVFSSA-N	195.693	2.996	0	50	AFAA	in-vitro
C[C@H]1NCCC[C@H]1C1CCCCC1	306609795	KLEUZLBRULFFCD-ZYHUDNBSSA-N	181.323	2.955	0	50	AFAA	
CCO[C@@H]1CC(=O)CCC12CCCC2	725362733	VJXHADNOAMUMIH-LLVKDONJSA-N	196.290	2.705	0	50	AFAA	
c1ccc(-c2ccc[nH]2)cc1	967488	IRTLROCMFSDSNF-UHFFFAOYSA-N	143.189	2.682	0	50	AFAA	
CC(C)c1ccccc1	1648223	RWGFKTVRMDUZSP-UHFFFAOYSA-N	120.195	2.810	0	50	AFAA	endogenous,in-man
CCC[C@H](O)C1CCCCC1	2162299	MTUCYAOJXPTLHZ-JTQLQIEISA-N	156.269	2.728	0	50	AFAA	
CC(C)c1cc(C(=O)O)cs1	2559448	SAYAWUFWZUZLLB-UHFFFAOYSA-N	170.233	2.570	0	50	AFAA	in-vitro
Clc1cnc2c(Cl)cccc2n1	39169062	UMVYPMIZWHTLFF-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
O[C@@H](c1ccc(Cl)cc1)C(F)F	83137881	JGZVFDXSUANZDW-ZETCQYMHSA-N	192.592	2.639	0	50	AFAA	
Cc1cc(O)cc(C)c1Cl	1132	OSDLLIBGSJNGJE-UHFFFAOYSA-N	156.612	2.662	0	50	AFAA	biogenic,fda
Nc1cc(C(F)(F)F)ccc1S	56811	MVTRQRSNYWDWMY-UHFFFAOYSA-N	193.193	2.576	0	50	AFAA	
OCCc1c(Cl)cccc1Cl	2570138	ZBQPKQUIKJDGIX-UHFFFAOYSA-N	191.057	2.528	0	50	AFAA	in-vitro
O=C1CCCCc2ccccc21	4521192	KWHUHTFXMNQHAA-UHFFFAOYSA-N	160.216	2.596	0	50	AFAA	in-vitro
CSc1ccc2[nH]ccc2c1	12650874	SDCBCVSFFGUNSH-UHFFFAOYSA-N	163.245	2.890	0	50	AFAA	in-vitro
O=C(Cc1ccccc1)c1ccccn1	1631218	WTYYKZLGTHPLPZ-UHFFFAOYSA-N	197.237	2.507	0	50	AFAA	in-vitro
CC(C)[C@H]1CC[C@](C)(C(=O)O)C1	1684563	IBDVYGIGYPWWBX-WPRPVWTQSA-N	170.252	2.533	0	50	AFAA	
CCOC(F)(F)[C@@H](F)C(F)(F)F	4266049	DMECHFLLAQSVAD-VKHMYHEASA-N	196.090	2.516	0	50	AFAA	in-vitro
CC1=NO[C@H]2CCC=CCC[C@H]12	25720634	WNDBIHKXFOBPPC-ZJUUUORDSA-N	165.236	2.508	0	50	AFAA	
Fc1ccc2cccnc2c1F	33639478	MTJUOHUSWWHAHJ-UHFFFAOYSA-N	165.142	2.513	0	50	AFAA	
COc1ccc2cccc(C)c2n1	65337478	YBPVXEYERZMYNR-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	in-vitro
Cc1cc(F)c(Cl)cc1F	86498412	NTIQFDUFBNLENP-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
C[Si](C)(C)[C@@H]1CCCC[C@H]1O	169828530	FVZWRQLLXORVQJ-RKDXNWHRSA-N	172.344	2.630	0	50	AFAA	
CC(C)[C@@H]1NCC12CCCCC2	299805648	ZKZGFGJXRDBFRR-JTQLQIEISA-N	167.296	2.565	0	50	AFAA	
Oc1ccccc1/C=C/c1ccccn1	3882218	QXGALKDRRMKWHN-CMDGGOBGSA-N	197.237	2.958	0	50	AFAA	
Cc1cc(Cl)ccc1[C@H](C)N	39952095	XYTYLJRGDNFHAQ-ZETCQYMHSA-N	169.655	2.668	0	50	AFAA	
C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C	60272350	LGNSZMLHOYDATP-HLTSFMKQSA-N	136.238	2.855	0	50	AFAA	in-man
CC(C)[C@@]12C[C@@H]1C(C)(C)C(=O)[C@H]2C	71786809	OMPCWPMAKZZMAJ-KBVBSXBZSA-N	180.291	2.894	0	50	AFAA	
Cc1c(Cl)ccc(Cl)c1N	144162697	ZAQGLDMWELFZPL-UHFFFAOYSA-N	176.046	2.884	0	50	AFAA	
C[C@@H]1CCCN[C@@H]1C1CCCCC1	219602529	QEZQLEMVHFECLZ-PWSUYJOCSA-N	181.323	2.955	0	50	AFAA	
O=Cc1ccc(C(F)(F)CF)cc1	220418070	BQSXLMXTNXTKPV-UHFFFAOYSA-N	188.148	2.560	0	50	AFAA	
Clc1cccc2c1C1(CC1)CN2	521396019	FAVMNAMMWAVQNR-UHFFFAOYSA-N	179.650	2.797	0	50	AFAA	
CC(C)C(C)(C)C	1699401	ZISSAWUMDACLOM-UHFFFAOYSA-N	100.205	2.689	0	50	AFAA	
CCc1ccccc1-n1cccc1C=O	2582728	KJGSQLYSZHEYHX-UHFFFAOYSA-N	199.253	2.852	0	50	AFAA	in-vitro
FC(F)(F)c1cnc(Cl)s1	147158400	FPKYGHLOEYILOW-UHFFFAOYSA-N	187.573	2.815	0	50	AFAA	in-vitro
FCCCN1CCCCCCC1	306565411	YFKTWGHVBHTEPZ-UHFFFAOYSA-N	173.275	2.612	0	50	AFAA	
C/C=C(/C)C(=O)OCc1ccccc1	1850495	QRGSTISKDZCDHV-KMKOMSMNSA-N	190.242	2.696	0	50	AFAA	endogenous,in-man
Cc1ccc2c(CN(C)C)c[nH]c2c1	2572404	GXMYBIFUWSMMKX-UHFFFAOYSA-N	188.274	2.538	0	50	AFAA	in-vitro
CCCCC[C@H]1CCC[C@H]1O	33607964	MWYGSCHWFNRSET-VHSXEESVSA-N	156.269	2.728	0	50	AFAA	in-vitro
C[C@H]1CC[C@H](C)N1C(=O)OC(C)(C)C	43763973	FZSBLLYQAULJDU-IUCAKERBSA-N	199.294	2.794	0	50	AFAA	
Fc1cnc(S)c(C(F)(F)F)c1	238584545	RKZOUSYGYBXNQN-UHFFFAOYSA-N	197.156	2.528	0	50	AFAA	
OCc1cccc2c1Cc1ccccc1-2	1724366	OQKYEMHWZYHWBL-UHFFFAOYSA-N	196.249	2.750	0	50	AFAA	
CNc1c(C)cc(C)cc1C	5159859	HKABSXHXKCTVGW-UHFFFAOYSA-N	149.237	2.654	0	50	AFAA	
COc1c(Cl)cc(N)cc1Cl	37428676	GNFMBCBDTFAEHM-UHFFFAOYSA-N	192.045	2.584	0	50	AFAA	in-vitro
Cc1cccc2c3c([nH]c12)C(=O)CC3	49538517	VHKMMFRTDOXILY-UHFFFAOYSA-N	185.226	2.605	0	50	AFAA	
CCCCN(C)Cc1ccc(O)cc1	2498555	ZQXXZQFKOXFUGP-UHFFFAOYSA-N	193.290	2.624	0	50	AFAA	
CCN(CC)c1ccc(C(C)=O)cc1	2584500	HMIBQFXWSUBFTG-UHFFFAOYSA-N	191.274	2.735	0	50	AFAA	in-vitro
Cc1cc(C=O)c(C)n1CC(C)C	3278179	WTOBFOKEYMYMIF-UHFFFAOYSA-N	179.263	2.573	0	50	AFAA	in-vitro
CCc1c(Cl)cccc1C(=O)O	39233619	WAJWCFNSNAGTIL-UHFFFAOYSA-N	184.622	2.601	0	50	AFAA	
CCC[C@H](C)[C@@H](O)[C@H](C)CC	100810463	MWWSGOVAPIIIAZ-UTLUCORTSA-N	158.285	2.830	0	50	AFAA	
O[C@@H]1C=C[C@]23C=CC=C[C@@]12CCCC3	101140129	MBHPMBWAFUVWFM-JHJVBQTASA-N	188.270	2.590	0	50	AFAA	
CC(C)COc1ccccc1C=O	2558283	XRBSUVTUCVHXRB-UHFFFAOYSA-N	178.231	2.534	0	50	AFAA	
CCCCC/C=C/C=C/CO	2560466	NUBWFSDCZULDCI-BLHCBFLLSA-N	154.253	2.671	0	50	AFAA	endogenous,in-man
Cc1ccc2ncccc2c1	8580042	LUYISICIYVKBTA-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	endogenous,in-man
C1=C[C@H]2[C@H]3CSC[C@H]3[C@H]1[C@@H]1C=C[C@@H]21	230115754	ZTXBUXQLGMIXBD-ZKSVUJDCSA-N	190.311	2.584	0	50	AFAA	
CC[C@H](C)N[C@@H]1CCCc2[nH]ccc21	307287436	UQTMNMIHBCSPDE-JOYOIKCWSA-N	192.306	2.780	0	50	AFAA	
CCC(C)(C)O[C@@H]1CC(=O)CC[C@H]1C	725361210	LIQKYDCENZNULN-MWLCHTKSSA-N	198.306	2.949	0	50	AFAA	
CC1=C[P@](=O)(c2ccccc2)CC1	161711	YMKWWHFRGALXLE-ZDUSSCGKSA-N	192.198	2.983	0	50	AFAA	in-vitro
Cc1cc2ccccc2o1	2013344	GBGPVUAOTCNZPT-UHFFFAOYSA-N	132.162	2.741	0	50	AFAA	in-man
CC(=O)c1cccc(OC(C)C)c1	2750639	PFAYDCNYNRMAPO-UHFFFAOYSA-N	178.231	2.676	0	50	AFAA	in-vitro
CCCCCOc1ccc(O)cc1	3861588	JCLFHZLOKITRCE-UHFFFAOYSA-N	180.247	2.961	0	50	AFAA	in-vitro
COC1=NC=CC2=CC=CC=C(C=C1)C2	45027914	JADOWAUWALEJRL-UHFFFAOYSA-N	199.253	2.928	0	50	AFAA	
Fc1ccc(C(F)F)c(F)c1	63926209	AGQSCHMIJQCTJU-UHFFFAOYSA-N	164.101	2.902	0	50	AFAA	in-vitro
CCCC[C@H](CC)OC(C)=O	95618215	QICIMADZMWGDTQ-VIFPVBQESA-N	158.241	2.518	0	50	AFAA	endogenous,in-man
Cc1cc2cccc(C)c2[nH]1	1580838	QYAVCKAPGJSSRS-UHFFFAOYSA-N	145.205	2.785	0	50	AFAA	in-vitro
CC(C)C[C@@H](N)c1ccccc1	3378507	ZTLDKBMTEANJRD-LLVKDONJSA-N	163.264	2.733	0	50	AFAA	in-vitro
CC(C)(C)[C@@H]1CCCC[C@@H]1N	5574895	GEYTUFUSXAMSQK-BDAKNGLRSA-N	155.285	2.550	0	50	AFAA	in-vitro
CC(C)=CCC/C(C)=C\CO	12405252	GLZPCOQZEFWAFX-YFHOEESVSA-N	154.253	2.671	0	50	AFAA	endogenous,in-man
CCCC(=O)Nc1cc(F)ccc1F	19075227	AIGKDCKPAMTFOV-UHFFFAOYSA-N	199.200	2.703	0	50	AFAA	
Cc1nc(C)c(CC(C)C)nc1C	32153536	CMCOFWHSAGPVSF-UHFFFAOYSA-N	178.279	2.600	0	50	AFAA	
Brc1ccc(C2CC2)nc1	44121366	WLJWEZIWWHAIEM-UHFFFAOYSA-N	198.063	2.722	0	50	AFAA	in-vitro
COC(=O)C=C1[C@H](C)CCC[C@H]1C	757191941	LEOIBMNJVCCKDT-RKDXNWHRSA-N	182.263	2.542	0	50	AFAA	
NCC1CCC(CC(F)(F)F)CC1	1875295735	PCAUBCFRZYLIGS-UHFFFAOYSA-N	195.228	2.704	0	50	AFAA	
CC1(Cl)CCCCC1	1691453	OGYBTPYJHQSBBR-UHFFFAOYSA-N	132.634	2.948	0	50	AFAA	
CC[C@H]1CNc2cc(C)ccc2O1	19769961	PDPZENUKJADJEN-VIFPVBQESA-N	177.247	2.578	0	50	AFAA	
CCCCc1cccc(F)n1	95147696	CBGHPDRYKHZSFC-UHFFFAOYSA-N	153.200	2.563	0	50	AFAA	
Cc1ccc(N=S=O)c(Cl)c1	96032103	PHSMSKVNONETCB-UHFFFAOYSA-N	187.651	2.677	0	50	AFAA	
CC(C)=CCCC(=O)N1CC=CCC1	1857779940	DXPQDPKXPNBTKO-UHFFFAOYSA-N	193.290	2.521	0	50	AFAA	
O=C1CCNc2cc3ccccc3cc21	51426	AIBRSQPCCIXKIF-UHFFFAOYSA-N	197.237	2.838	0	50	AFAA	in-vitro
CC[C@H](O)[C@H](CC)c1ccccc1	1670073	ULPQLWRDYRDMRS-NEPJUHHUSA-N	178.275	2.951	0	50	AFAA	
CC/C=C\CC/C=C\COC(C)=O	14614332	UHONGPVFPQQOSO-WPAMCMATSA-N	182.263	2.852	0	50	AFAA	endogenous,in-man
Cc1cc2[nH]cnc2cc1Cl	17047359	CMRKDXGOFRFBFT-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
CC[C@H](C)[C@@H](N)c1ccccc1	19415347	PCELVXFUVRHMRO-GXSJLCMTSA-N	163.264	2.733	0	50	AFAA	
CCOc1ccc(F)c(OCC)c1	40571643	ZVPPWXOCGJJTGY-UHFFFAOYSA-N	184.210	2.623	0	50	AFAA	
c1ccc2c(c1)CN=C1CCCCN12	101184668	ZKLVFJUKMFBJLI-UHFFFAOYSA-N	186.258	2.589	0	50	AFAA	
Clc1cnn(-c2ccccc2)c1	331162	OAWHISBYSDFHHU-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	
O=C(O)c1cc2cc(F)ccc2s1	480694	PLVPMOSTGNZKQQ-UHFFFAOYSA-N	196.202	2.739	0	50	AFAA	in-vitro
FC(F)c1ccccc1	2510713	JDZLOJYSBBLXQD-UHFFFAOYSA-N	128.121	2.624	0	50	AFAA	in-vitro
Cc1ccccc1[C@@H]1CCCCN1	2577409	QLDMVIFAIGYZPR-LBPRGKRZSA-N	175.275	2.810	0	50	AFAA	in-vitro
CNc1ccc(C(F)(F)F)cc1	12956268	UTUYWZJPVLDHJJ-UHFFFAOYSA-N	175.153	2.747	0	50	AFAA	
C[C@@H](O)CCSc1ccccc1	38292821	MUTZHABONRINHZ-SECBINFHSA-N	182.288	2.550	0	50	AFAA	
Nc1cccc(/C=C/c2ccncc2)c1	381985	PUIXZBUXAZDNAP-SNAWJCMRSA-N	196.253	2.834	0	50	AFAA	in-vitro
C[C@H](CC(=O)O)CC(C)(C)C	394380	OILUAKBAMVLXGF-SSDOTTSWSA-N	158.241	2.533	0	50	AFAA	
CC[C@H](C)C(C)(O)[C@@H](C)CC	2166520	HTUFXQFRZKIOBH-IUCAKERBSA-N	158.285	2.830	0	50	AFAA	
CCCC[C@H](CC)c1nnc(N)s1	2897381	AMLAKWGYWRCQAT-ZETCQYMHSA-N	199.323	2.804	0	50	AFAA	in-vitro
Cc1nc(-c2ccc(F)cc2)[nH]c1C	138838560	KNQADZYKLYHKQV-UHFFFAOYSA-N	190.221	2.833	0	50	AFAA	
CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21	5273746	UPJFTVFLSIQQAV-KOLCDFICSA-N	194.274	2.829	0	50	AFAA	endogenous,in-man
c1ccc(CN2CCC[C@@H]3C[C@@H]32)cc1	223795367	DDEYQFKTFZUCNW-OLZOCXBDSA-N	187.286	2.671	0	50	AFAA	
C[C@@H]1CC[C@H](CN)Cc2ccccc21	1775954834	NYZPLQVXAUOUCC-MNOVXSKESA-N	189.302	2.701	0	50	AFAA	
O=C(Nc1ccccc1)c1ccccc1	142820	ZVSKZLHKADLHSD-UHFFFAOYSA-N	197.237	2.939	0	50	AFAA	
CCC(=O)O[C@H](C)c1ccccc1	409239	WCIQNYOXLZQQMU-SECBINFHSA-N	178.231	2.701	0	50	AFAA	endogenous,in-man
CCC[C@H](/C=C/C(=O)OC)CC	3074849	ZQNANMMQKLXYQI-FCZSHJHJSA-N	170.252	2.542	0	50	AFAA	
Oc1ccc(/C=C/c2ccccn2)cc1	8436749	ZOSLIBAXJLWTFX-QPJJXVBHSA-N	197.237	2.958	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)Nc1ccoc1	39094478	SBFLPNJYWRKWFT-UHFFFAOYSA-N	183.207	2.627	0	50	AFAA	
O=Cc1ccc(F)cc1C1CC1	118606441	WOFJMASYXAOZGE-UHFFFAOYSA-N	164.179	2.516	0	50	AFAA	
COc1ccc(C=O)cc1C(C)(C)C	155407	KHDRYKVXOFJZGS-UHFFFAOYSA-N	192.258	2.805	0	50	AFAA	in-vitro
Cc1ccc(C=O)cc1Br	330111	WTXXUAHMTVAQHW-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
CCCCC(C)C	1615319	GXDHCNNESPLIKD-UHFFFAOYSA-N	100.205	2.833	0	50	AFAA	
CNCc1cccc(Cl)c1Cl	2533933	GPHWXLUNCPECQB-UHFFFAOYSA-N	190.073	2.713	0	50	AFAA	in-vitro
CC(=O)c1c(F)ccc(C)c1Cl	2574980	DNESTVGNBQZBHP-UHFFFAOYSA-N	186.613	2.990	0	50	AFAA	in-vitro
Cn1c(-c2ccccc2)c[nH]c1=S	5730869	XGMUOBZHQAVQNX-UHFFFAOYSA-N	190.271	2.750	0	50	AFAA	in-vitro
C=C=C1CCCCC1	66377697	HZHTYEIEGPBKKS-UHFFFAOYSA-N	108.184	2.662	0	50	AFAA	
O=Cc1ccc2c(Cl)nccc2c1	95616326	UGSADBAYHQRKOC-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	in-vitro
Cc1ccnc([C@@H]2CCCCC2=O)c1	96027464	KWBJCDRHFMFBJW-JTQLQIEISA-N	189.258	2.617	0	50	AFAA	
CC[C@H]1CCC(=O)[C@H](C(=O)C(C)C)C1	112750715	GJVBIVPYTHUMRU-VHSXEESVSA-N	196.290	2.607	0	50	AFAA	
N[C@H]1c2ccccc2[C@H]2CC[C@H]1C2	1857778029	NGPQQKRSMYWPBQ-HOTUBEGUSA-N	173.259	2.584	0	50	AFAA	
CC[C@@H](C)Nc1ccccc1	1707945	LAMTXWQPHWUMLX-SECBINFHSA-N	149.237	2.897	0	50	AFAA	in-vitro
Clc1cccc(-n2ccnc2)c1	1755542	LEKTXVRARNYCNV-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
CCOc1cc(F)cc(Cl)c1	2567851	NOXJNCPLTONOCB-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	
CC(F)(F)c1ccnc(Cl)c1	71773614	HHXIIZVLQSEEAR-UHFFFAOYSA-N	177.581	2.847	0	50	AFAA	in-vitro
Cc1ccc(C)c(CCCC(=O)O)c1	393663	XNTQOUBHYSKYOI-UHFFFAOYSA-N	192.258	2.711	0	50	AFAA	in-vitro
CC(C)=CCC/C(C)=C/COC=O	1583795	FQMZVFJYMPNUCT-YRNVUSSQSA-N	182.263	2.852	0	50	AFAA	in-vitro
FC(F)(F)c1ccc2c(c1)CCN2	2384124	QUMDFCREMBCVGP-UHFFFAOYSA-N	187.164	2.673	0	50	AFAA	
CCCOc1cccc(C(C)=O)c1	2750562	NJVMQLXTCKOYLY-UHFFFAOYSA-N	178.231	2.678	0	50	AFAA	in-vitro
Brc1nc2ccccc2o1	34286519	ZMSUVHHASUJZNH-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CC[Si](C)(C)Cn1nc(C)cc1C	195751781	IGZBCAFDTJFIPN-UHFFFAOYSA-N	196.370	2.767	0	50	AFAA	
Fc1c(C(F)(F)F)cc[nH]c1=S	222747288	DXOJZPZAFKVTSC-UHFFFAOYSA-N	197.156	2.902	0	50	AFAA	
Brc1cccc2[nH]ccc12	39644	GRJZJFUBQYULKL-UHFFFAOYSA-N	196.047	2.930	0	50	AFAA	in-vitro
Cc1cc(=S)cc(C)o1	117546	RZGQBLWMLLDDKL-UHFFFAOYSA-N	140.207	2.626	0	50	AFAA	in-vitro
CCOC(=O)Nc1cc(C)ccc1C	397229	AJQVZXKPXFTCPE-UHFFFAOYSA-N	193.246	2.872	0	50	AFAA	
CC(C)=C(C)C(C)C	1699405	SZFRZEBLZFTODC-UHFFFAOYSA-N	112.216	2.999	0	50	AFAA	
Clc1ncc(-c2ccccc2)[nH]1	16887553	YCUAGVOYWABQQQ-UHFFFAOYSA-N	178.622	2.730	0	50	AFAA	in-vitro
CC[Si](CC)CC	195814890	QXTIBZLKQPJVII-UHFFFAOYSA-N	115.272	2.541	0	50	AFAA	
CC(C)(C)Oc1ccc2c(c1)NCC2	257875443	ASNQYJCIYZSBBB-UHFFFAOYSA-N	191.274	2.832	0	50	AFAA	
O=[N+]([O-])/C=C/[C@@H]1C[C@@H]1c1ccccc1	575602111	ITYOUOTXHSCWHU-AFPRHGJPSA-N	189.214	2.581	0	50	AFAA	
CC(C)[C@H](C)[C@](C)(O)C(C)C	2170879	LTDLYPRKTPWSIT-VHSXEESVSA-N	158.285	2.686	0	50	AFAA	
Clc1ccc([C@@H]2CCCNC2)cc1	2577378	GLXKIKPTKUQMAP-SNVBAGLBSA-N	195.693	2.807	0	50	AFAA	in-vitro
Fc1cccc(C[C@H]2CCCCN2)c1	32099155	IJYLFSLDAUJVGV-GFCCVEGCSA-N	193.265	2.510	0	50	AFAA	in-vitro
Cc1cc2nccnc2cc1Cl	39134434	QURBQROYOPODLR-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	
Cc1ccc(C(F)(F)F)c(C=O)c1	39712957	ZXQHVZWHSXZEQV-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	in-vitro
O=C1CCc2cc(F)cc(Cl)c21	231405879	NMXMPCZIVXSMSO-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
O=C1CCCC[C@H]1Cc1ccccc1	1744394	CUYLPYBYCYQGCE-LBPRGKRZSA-N	188.270	2.988	0	50	AFAA	in-vitro
Cc1cc(CN)c2[nH]c(C)c(C)c2c1	4943460	HZZZEHAXBWZLDU-UHFFFAOYSA-N	188.274	2.552	0	50	AFAA	in-vitro
N[C@@H]1CCCc2ccc(Cl)cc21	8699637	JKGNIZNLBBLURY-SNVBAGLBSA-N	181.666	2.676	0	50	AFAA	in-vitro
Cc1n[nH]cc1-c1ccccc1F	725272135	MTNHJLFUTBDIAR-UHFFFAOYSA-N	176.194	2.524	0	50	AFAA	
O=Cc1cc2ccccc2s1	158704	NXSVNPSWARVMAY-UHFFFAOYSA-N	162.213	2.714	0	50	AFAA	in-vitro
Cc1ccc(C(C)C)cc1NC=O	398353	QISOIFZWVXZQOR-UHFFFAOYSA-N	177.247	2.687	0	50	AFAA	
Clc1nc(Cl)c2ccccc2n1	1674123	TUQSVSYUEBNNKQ-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
CC(C)Cc1ccc(C=O)cc1	2545414	LXPWGAZYJHUWPM-UHFFFAOYSA-N	162.232	2.698	0	50	AFAA	
Nc1c(Cl)cccc1Cl	2567970	JDMFXJULNGEPOI-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	in-vitro
C[C@@H]1CCc2sc(C(=O)O)cc2C1	4204922	AKQCTDMGIZKFRX-ZCFIWIBFSA-N	196.271	2.571	0	50	AFAA	in-vitro
CC(C)[C@H](CC(=O)O)c1ccccc1	5285014	QTSNMZCWXXMRTK-NSHDSACASA-N	192.258	2.901	0	50	AFAA	in-vitro
COc1ccc2oc(SC)nc2c1	34925157	FBSWJOYWWDMCCG-UHFFFAOYSA-N	195.243	2.558	0	50	AFAA	in-vitro
CCN[C@@H](CC)Cc1ccccc1	37467378	KHWYSUBVXWWBRB-LBPRGKRZSA-N	177.291	2.617	0	50	AFAA	in-vitro
CC(C)=C1CC(C)(C)C[C@@H]1O	43199269	ROHKEOSQTCKHNW-VIFPVBQESA-N	154.253	2.504	0	50	AFAA	
Cc1cccc(F)c1Cl	49588098	YSCFYJSLWLBAND-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
C[C@@H]1CC[C@@]23[C@H]1CC[C@@]2(C)C=C[C@H]3O	71786344	SEJBLZONSIHCLJ-FHUSYTEZSA-N	192.302	2.750	0	50	AFAA	
CCC[C@H]1CCC(=O)C[C@H]1SC	725362231	QWXPURLWLKHBFE-WCBMZHEXSA-N	186.320	2.887	0	50	AFAA	
Cc1csc2c(Cl)ncnc12	159992	IYJDOVYAFDVIDB-UHFFFAOYSA-N	184.651	2.653	0	50	AFAA	in-vitro
CC1(C)CCCCC1	1699541	QEGNUYASOUJEHD-UHFFFAOYSA-N	112.216	2.977	0	50	AFAA	
O=C(O)c1cc2cccc(Cl)c2[nH]1	2349698	NVKAHBFPKVINGE-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
Cc1cc(C)cc(-n2cccc2C=O)c1	2582733	OOJNJVFOIGCHLC-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
CC/C=C\CC/C=C/COC(C)=O	25720288	UHONGPVFPQQOSO-FTGFODROSA-N	182.263	2.852	0	50	AFAA	
CC(C)C1=C[C@H]2CCC[C@@H]12	71785554	IOGDQRKNZKNYGN-RKDXNWHRSA-N	136.238	2.999	0	50	AFAA	
CC(C)[C@@H]1CC[C@@H](C)C(=O)C1	1626972	GCRTVIUGJCJVDD-RKDXNWHRSA-N	154.253	2.648	0	50	AFAA	endogenous,in-man
Oc1cc(F)ccc1C(F)(F)F	2560196	QWLZSSYHAJSEHU-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
O[C@@H]1CCCC[C@H]1c1cccs1	4779410	QDCBNZGPGVRJIS-RKDXNWHRSA-N	182.288	2.767	0	50	AFAA	
CCCCC[C@H]1CCC[C@@H]1O	33607960	MWYGSCHWFNRSET-UWVGGRQHSA-N	156.269	2.728	0	50	AFAA	in-vitro
O=Cc1c(F)cc(Cl)cc1Cl	40571341	KDTLZLPZFUJFRU-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
CCCc1cccc(F)c1	78580427	FBGSJNNMMKJKGE-UHFFFAOYSA-N	138.185	2.778	0	50	AFAA	
CC(C)=CCC/C(C)=C/CO	1529210	GLZPCOQZEFWAFX-JXMROGBWSA-N	154.253	2.671	0	50	AFAA	endogenous,in-man
O=C1c2ccccc2-c2cscc21	1734691	PRQSSPXKMOIQST-UHFFFAOYSA-N	186.235	2.960	0	50	AFAA	in-vitro
CCSCC(=O)c1ccccc1	2166474	OGASNHSCMVVLCJ-UHFFFAOYSA-N	180.272	2.622	0	50	AFAA	in-vitro
Clc1cccc2scnc12	34499397	IFEPGHPDQJOYGG-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
Clc1ccnc2c(Cl)nccc12	72194103	WHJPXKCFKJMNKT-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
CC(C)(C)O[C@H]1CC(=O)CCC1(C)C	725361678	NEBHQDBRUHHZKM-JTQLQIEISA-N	198.306	2.949	0	50	AFAA	
CC(C)CCS(=O)CCC(C)C	1640036	WXYDKGMJJFFORR-UHFFFAOYSA-N	190.352	2.827	0	50	AFAA	
CC[C@H](C)c1nccs1	3581248	MHJSWOZJMPIGJQ-LURJTMIESA-N	141.239	2.657	0	50	AFAA	endogenous,in-man
Fc1ccc(C(F)F)cc1F	66323380	UTOWIQSPHDVGDF-UHFFFAOYSA-N	164.101	2.902	0	50	AFAA	in-vitro
C[C@@H](Cc1ccccc1)N1CCCC1	96026793	AWNZMWZMSDWFCV-LBPRGKRZSA-N	189.302	2.713	0	50	AFAA	
S=C1N=C(Cl)Cc2ccccc21	169725983	OICBEPRELUVCSJ-UHFFFAOYSA-N	195.674	2.556	0	50	AFAA	
CC1=CC[C@H]2[C@@H](C1)C2(C)C	967562	BQOFWKZOCNGFEC-DTWKUNHWSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
Clc1ccccc1CN1CCCC1	1577501	XIUPKYDFTUADKF-UHFFFAOYSA-N	195.693	2.936	0	50	AFAA	
Brc1ccc2c(c1)CCC2	1691964	UMEFRXDFDVRHMJ-UHFFFAOYSA-N	197.075	2.938	0	50	AFAA	
CCCCCC[C@H](O)CC	2031663	GYSCXPVAKHVAAY-SECBINFHSA-N	144.258	2.728	0	50	AFAA	endogenous,in-man
CCOc1ccc([C@@H]2CCCN2)cc1	2582584	PAFDTMCQTGTHTN-LBPRGKRZSA-N	191.274	2.510	0	50	AFAA	in-vitro
Cc1ccc2nc[nH]c2c1Cl	45820773	JRTXYNGGGOWIBM-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	
Cc1cc2nc(Cl)ccc2[nH]1	150229708	WQMWLVOPXWKGIE-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
Nc1ccccc1/C=C/C(F)(F)F	306312501	KTNTYJRDRBDXIR-AATRIKPKSA-N	187.164	2.844	0	50	AFAA	
O=Cc1cc(Cl)c(O)c(Cl)c1	163307	LIYGCLJYTHRBQV-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CCC(C)(C)c1ccc(O)c(C=O)c1	34797577	NJIFOIXDBIYGLC-UHFFFAOYSA-N	192.258	2.892	0	50	AFAA	
Fc1cccc(CC(F)(F)F)c1	63361068	XEMUQSFXYQZZSO-UHFFFAOYSA-N	178.128	2.931	0	50	AFAA	
C1C[C@H]2C[C@H]2CC[C@H]2C[C@H]12	71785302	QFNRBEUEKKYIGV-AATLWQCWSA-N	136.238	2.833	0	50	AFAA	
O=C1CC[C@]23C=C[C@@]2(CCCC3)C1	101036666	GVILNHLIQFSFQT-NEPJUHHUSA-N	176.259	2.856	0	50	AFAA	
Cc1nc(C)c(Br)s1	158618	BSFCVAYFJQLZEU-UHFFFAOYSA-N	192.081	2.522	0	50	AFAA	in-vitro
CC(C)=CCC[C@H](C)CC(=O)O	2040426	GJWSUKYXUMVMGX-VIFPVBQESA-N	170.252	2.844	0	50	AFAA	endogenous,in-man
O=Cc1c(F)cccc1C(F)(F)F	4264774	FAKUGVHRTLCKHB-UHFFFAOYSA-N	192.111	2.657	0	50	AFAA	in-vitro
CC(C)(C)NCc1ccc(F)cc1	4644755	LPILEJRPIAXWIE-UHFFFAOYSA-N	181.254	2.714	0	50	AFAA	in-vitro
CCOC(=O)c1ccc(C)c(Cl)c1	21303572	MZZBQMBOGLOAJU-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	in-vitro
CCCC[C@@H](C(=O)O)C(C)C	33820261	GNAKABFIXDKLCV-MRVPVSSYSA-N	158.241	2.533	0	50	AFAA	
CSc1ccc2c(c1)C(=O)CC2	34474420	NHJZHQRRHNSFCH-UHFFFAOYSA-N	178.256	2.537	0	50	AFAA	
CC[C@@H]1Oc2cc(C)cc(C)c2C1=O	113208524	DWURIQHGZTXLPF-VIFPVBQESA-N	190.242	2.657	0	50	AFAA	
Nc1cccc(Cl)c1OC(F)F	226193208	TWSBDOQDAMYDDC-UHFFFAOYSA-N	193.580	2.524	0	50	AFAA	
COc1ccc2nc(Cl)sc2c1	1707774	FVUFTABOJFRHSU-UHFFFAOYSA-N	199.662	2.958	0	50	AFAA	in-vitro
Cc1cccc(NC(=O)C(C)(C)C)c1	4696151	OIJOHXNKDKMBCV-UHFFFAOYSA-N	191.274	2.980	0	50	AFAA	
CC(C)(C)c1cccc(C=O)c1	36532759	HKEQMVXZDQLSDY-UHFFFAOYSA-N	162.232	2.797	0	50	AFAA	
OC1CC(c2ccccc2Cl)C1	37461712	AOYXOTUEOXFQIV-UHFFFAOYSA-N	182.650	2.578	0	50	AFAA	in-vitro
Cc1cc2cc(F)ccc2cn1	95495974	VOPGKTCXFTUWMT-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
C1=C[C@@H]2C[C@H]1[C@H]1[C@@H]3CC[C@@H](C3)[C@H]21	96328105	XBFJAVXCNXDMBH-DOUOGLJNSA-N	160.260	2.855	0	50	AFAA	in-vitro
CC(C)(C)[C@H]1CC[C@@H](C(=O)O)CC1	100026462	QVQKEGYITJBHRQ-KYZUINATSA-N	184.279	2.924	0	50	AFAA	in-vitro
Nc1cccc2c(Cl)ncc(F)c12	117749083	FREJADUBOVLVNP-UHFFFAOYSA-N	196.612	2.610	0	50	AFAA	
Cc1c(N)ccc(C(F)(F)F)c1F	306813504	AJPCWPVUWZNTSX-UHFFFAOYSA-N	193.143	2.735	0	50	AFAA	
CC(C)(C)c1cc2cccnc2[nH]1	1398815	ZUVOATWKIJYDMN-UHFFFAOYSA-N	174.247	2.860	0	50	AFAA	in-vitro
O=Cc1cccc(-c2ccncc2)c1	2583840	ANVUAAJNQXEBNM-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
Fc1ccc2ncc3ncoc3c2c1	16697951	IAMLTBLLEMHWIR-UHFFFAOYSA-N	188.161	2.515	0	50	AFAA	in-vitro
c1cncc(Oc2ccsc2)c1	59819541	HBMDYUHUFXPSID-UHFFFAOYSA-N	177.228	2.935	0	50	AFAA	
Fc1cc(S)ccc1OC(F)F	263624530	RICXCLQTVVCHJB-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
O=CNc1cccc(Cl)c1Cl	396339	JELQAEOCHXJTJM-UHFFFAOYSA-N	190.029	2.562	0	50	AFAA	
Fc1ccccc1Br	404312	IPWBFGUBXWMIPR-UHFFFAOYSA-N	175.000	2.588	0	50	AFAA	in-vitro
O=Cc1ccc2ccsc2c1	6092585	HOPOWIYNQUFRTR-UHFFFAOYSA-N	162.213	2.714	0	50	AFAA	
CC(C)(c1ccc[nH]1)c1ccc[nH]1	16054459	LATXIKIAELSWEJ-UHFFFAOYSA-N	174.247	2.669	0	50	AFAA	in-vitro
CC(C)CCC[C@@H](C)CCN	34070749	PPKSYRUVTABEIE-SNVBAGLBSA-N	157.301	2.798	0	50	AFAA	in-vitro
O=Cc1c[nH]c(-c2ccccc2F)c1	95933397	MQULPEUCGKEHEG-UHFFFAOYSA-N	189.189	2.633	0	50	AFAA	in-vitro
COc1ccc(F)c(Cl)c1F	238346138	SNCPDLGXNVBGMB-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
Clc1nc2ccccc2s1	152274	BSQLQMLFTHJVKS-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
CCOc1ccc2[nH]c(=S)[nH]c2c1	336190	WUSCBOFBIYZVCQ-UHFFFAOYSA-N	194.259	2.624	0	50	AFAA	in-vitro
Cc1ccc(O)c(C(C)C)c1	1691010	DSTPUJAJSXTJHM-UHFFFAOYSA-N	150.221	2.824	0	50	AFAA	
CC1(C)CCC(=O)[C@]2(C)C[C@H]2C1	71785888	QVXCDKQRNWXYNN-LDYMZIIASA-N	166.264	2.792	0	50	AFAA	
CC(=O)CCc1c[nH]c2ccccc12	162364	ZJCUUXGLZWBCIL-UHFFFAOYSA-N	187.242	2.690	0	50	AFAA	biogenic,in-vitro
CC(C)C(=O)Sc1ccccc1	389843	QBSNMPRRAPQQJL-UHFFFAOYSA-N	180.272	2.961	0	50	AFAA	
COc1ccc2nccc(Cl)c2c1	393989	BEOVBLPXVFICSP-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
Cc1nc(-c2ccc(N)cc2)cs1	2455754	JCRKEVDAEUPNAA-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
CC(C)(C)c1cccc(C=O)c1O	2569184	ROILLNJICXGZQQ-UHFFFAOYSA-N	178.231	2.502	0	50	AFAA	in-vitro
O=Cc1cc(Cl)c(Cl)cc1O	4290814	RZVJTHXDHLQJIK-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CC[C@H](C)C(=O)[C@H](C)CC	12405018	VZXXYILNWWRSGE-OCAPTIKFSA-N	142.242	2.648	0	50	AFAA	
CC1(C)CC(=O)CC(C)(C)C1	1592407	OQJMHUOCLRCSED-UHFFFAOYSA-N	154.253	2.792	0	50	AFAA	in-vitro
C=Cc1cc(C)ccc1C	1699069	DBWWINQJTZYDFK-UHFFFAOYSA-N	132.206	2.946	0	50	AFAA	in-vitro
CCC[C@@H](O)c1ccccc1	2504419	HQRWWHIETAKIMO-SNVBAGLBSA-N	150.221	2.520	0	50	AFAA	
CC[C@@H](N)C12CC3CC(CC(C3)C1)C2	3866435	RKPSOUZGYPZAHW-CRIDGIJHSA-N	193.334	2.940	0	50	AFAA	in-vitro
FC(F)(F)c1cccc2[nH]cnc12	13212656	FKGDDNPWZXAZFJ-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
CCCCOc1c(N)cccc1F	132649615	XEANITLSHJRLOA-UHFFFAOYSA-N	183.226	2.587	0	50	AFAA	
CCn1c2ccccc2n2cc(C)nc12	439122	FXXJLTQSTDARKB-UHFFFAOYSA-N	199.257	2.617	0	50	AFAA	
CC(C)=CCOC(=O)c1ccccc1	2037372	INVWRXWYYVMFQC-UHFFFAOYSA-N	190.242	2.810	0	50	AFAA	endogenous,in-man
O=C(C1CCCC1)C1CCCC1	2566587	NWDXDEBDJICFAS-UHFFFAOYSA-N	166.264	2.936	0	50	AFAA	in-vitro
Clc1nc2ccccc2nc1Cl	119521	SPSSDDOTEZKOOV-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
Cc1cc(Cl)c2cc(O)ccc2n1	254585	FBTAHWNVIFOUPJ-UHFFFAOYSA-N	193.633	2.902	0	50	AFAA	
CCCC[C@H](O)C(C)(C)C	2164158	QENWAAAGDINHGE-QMMMGPOBSA-N	144.258	2.584	0	50	AFAA	in-vitro
Nc1cc(Cl)c(F)c(Cl)c1F	2584583	KLECNQGLBJHVSH-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	in-vitro
Cc1ccc2c(c1)CCCC2=O	4202755	FPOGGJAFMWYNLI-UHFFFAOYSA-N	160.216	2.514	0	50	AFAA	
COc1c2ccccc2nc2occc12	265517	WIONIXOBNMDJFJ-UHFFFAOYSA-N	199.209	2.990	0	50	AFAA	biogenic,in-vitro
CC(=O)c1cc(C)c(C)cc1C	1587621	GENBEGZNCBFHSU-UHFFFAOYSA-N	162.232	2.814	0	50	AFAA	
Nc1nc2cc(Cl)ccc2s1	16989838	AVVSRALHGMVQQW-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
Oc1ccc2c(Cl)ccnc2c1	33358945	SQWLNFPPFMFTIC-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	
COc1cncc2cc(Cl)ccc12	498049507	ZUNNSBIJBDFULW-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
c1ccc(NCc2cccnc2)cc1	798246	BJXLHKJBRORJJJ-UHFFFAOYSA-N	184.242	2.694	0	50	AFAA	in-vivo
Nc1cccc(Cc2ccccc2)c1	1577525	GZYMMTQDXHJALZ-UHFFFAOYSA-N	183.254	2.860	0	50	AFAA	
COc1ccc(Cl)cc1C(C)=O	1678779	QPIUQLBBCQTWMJ-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
COc1ccc(C(=O)C(C)C)cc1	1726928	CHOMHKNFOBWRCW-UHFFFAOYSA-N	178.231	2.534	0	50	AFAA	
CCOc1ccc(OCC)c(S)c1	2243467	JUAWFBZRMQIAID-UHFFFAOYSA-N	198.287	2.773	0	50	AFAA	in-vitro
Cc1cccc(C[C@@H]2CCCNC2)c1	32099134	QGDXLGZYLHVIMJ-ZDUSSCGKSA-N	189.302	2.537	0	50	AFAA	in-vitro
CC[C@H]1C(C(C)(C)O)=CC[C@@H]1C	43762278	AORZPUMYQIXLSZ-DTWKUNHWSA-N	168.280	2.750	0	50	AFAA	
O=C1[C@H]2CCCCC[C@H]1CC2	100993878	ADKYDFHEEOWNNR-IUCAKERBSA-N	152.237	2.546	0	50	AFAA	
CCOC(=O)C1CCC2(CC1)CC2	203704895	UBJMOSKYDGJVLU-UHFFFAOYSA-N	182.263	2.520	0	50	AFAA	
Cc1cc(C(F)(F)F)cc(O)c1F	1857783262	NNBYXDBBXQYLDE-UHFFFAOYSA-N	194.127	2.859	0	50	AFAA	
Cc1nnc(Nc2ccccc2)s1	236083	GMLHQAXHARHDDR-UHFFFAOYSA-N	191.259	2.590	0	50	AFAA	
COc1ccc(-c2ccccn2)cc1	399937	QUMXRZNAUFKBAS-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	in-vitro
CCCCCC[C@@H](C)C(=O)O	2048303	YSEQNZOXHCKLOG-MRVPVSSYSA-N	158.241	2.678	0	50	AFAA	
CC(=O)c1c(C)[nH]c2cc(C)ccc12	66324218	URQFZAQYZPSEPC-UHFFFAOYSA-N	187.242	2.987	0	50	AFAA	
CCCNc1c[nH]c2ccccc12	83315709	ZYVSSJIUGVLPEP-UHFFFAOYSA-N	174.247	2.990	0	50	AFAA	
COc1cc2cnccc2cc1Cl	138973146	BLQNCHDESCWCLD-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	
CC(C)(CN)c1ccccc1C1CC1	953074884	ZWIMKRASGZPPKZ-UHFFFAOYSA-N	189.302	2.800	0	50	AFAA	
Cc1ccc(-c2csc(N)n2)cc1	38083	ARLHWYFAPHJCJT-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	biogenic,in-vitro
O=C1CCSc2ccc(F)cc21	111008	NBBGHADNMPMHST-UHFFFAOYSA-N	182.219	2.504	0	50	AFAA	in-vitro
CCCc1ccccc1NC(C)=O	398793	WTMZFFPFBCQOMM-UHFFFAOYSA-N	177.247	2.598	0	50	AFAA	
Fc1ncc(C(F)(F)F)cc1Cl	1081177	GDSROTVTTLUHCO-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
CCCOC(OCCC)OCCC	1845939	RWNXXQFJBALKAX-UHFFFAOYSA-N	190.283	2.550	0	50	AFAA	in-vitro
Clc1ccc([C@@H]2CCCN2)s1	2545001	XMSYAIXTGCQRQX-LURJTMIESA-N	187.695	2.826	0	50	AFAA	in-vitro
CCCCNCc1ccc(OC)cc1	5792831	IBTNQSONKQDXNY-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	
O[C@@]1(c2ccccc2)C=CCCC1	34618208	KFFCUSDXQXMLDO-LBPRGKRZSA-N	174.243	2.614	0	50	AFAA	
CC(C)OC(=O)Oc1ccccc1	117130159	KETKOCDCPHVSEN-UHFFFAOYSA-N	180.203	2.610	0	50	AFAA	
CC(=O)c1cccc2c1CCC=C2	142328145	UPGAFYYUKNFJCB-UHFFFAOYSA-N	172.227	2.849	0	50	AFAA	
CCC(C)(C)[C@H]1CCC(=O)C[C@H]1OC	725362208	QOQPHXJIUASNSJ-WDEREUQCSA-N	198.306	2.807	0	50	AFAA	
CCC(=O)Nc1c(C)cccc1C	363486	TXBNRQUPSDOCGX-UHFFFAOYSA-N	177.247	2.652	0	50	AFAA	
CCC/C=C1/OC(=O)c2ccccc21	1850029	WMBOCUXXNSOQHM-DHZHZOJOSA-N	188.226	2.998	0	50	AFAA	endogenous,in-man
Cc1cccc(N2CCCC2=N)c1	5602962	VZUJTDIFCCEUPN-UHFFFAOYSA-N	174.247	2.572	0	50	AFAA	
CP(C)(=O)COc1ccccc1	39474384	QYVZOBGKQBYCIO-UHFFFAOYSA-N	184.175	2.646	0	50	AFAA	
Cc1ccc(-n2cccc2)cc1	1043619	VYUNLDVEMSMJNP-UHFFFAOYSA-N	157.216	2.786	0	50	AFAA	in-vitro
Cc1coc2c1CC[C@H](C)C2	4284443	YGWKXXYGDYYFJU-ZETCQYMHSA-N	150.221	2.713	0	50	AFAA	endogenous,in-man
COc1cccc(C(C)C)c1	4798710	HWINBBUYLKWIBO-UHFFFAOYSA-N	150.221	2.819	0	50	AFAA	
Sc1nc2cccc(Cl)c2o1	12375026	XXRDNTGJMQMSLW-UHFFFAOYSA-N	185.635	2.770	0	50	AFAA	in-vitro
Clc1cc(Cl)c2c(c1)NCC2	16083047	KXKGRTPNRAYWNZ-UHFFFAOYSA-N	188.057	2.961	0	50	AFAA	
CC(C)(C)c1ccc(C(N)=S)cc1	162924	HZODWYBXBKXJLB-UHFFFAOYSA-N	193.315	2.618	0	50	AFAA	in-vitro
CC(=O)OCc1ccc(C(C)C)cc1	410078	QBCRVYRADYXNOW-UHFFFAOYSA-N	192.258	2.873	0	50	AFAA	
Cc1cccc(C(=O)C(F)(F)F)c1	2565654	NOHRMVQCINHTNH-UHFFFAOYSA-N	188.148	2.740	0	50	AFAA	in-vitro
CSc1ccc(S)cc1	2572190	KYMOWQQIZINTJZ-UHFFFAOYSA-N	156.275	2.697	0	50	AFAA	in-vitro
CC(C)(C)C(=O)NC1CCCCCC1	4677067	SPAXLNXWCWXFRP-UHFFFAOYSA-N	197.322	2.872	0	50	AFAA	
COCc1cccc(C(F)(F)F)c1	34410523	SYNGSIMIBZUBSQ-UHFFFAOYSA-N	190.164	2.852	0	50	AFAA	in-vitro
CC(C)Nc1ncc(Cl)cc1F	38536974	NNDDFTIBEZAVDU-UHFFFAOYSA-N	188.633	2.694	0	50	AFAA	in-vitro
COc1cc(Cl)ccc1S	113917348	LYNWIROPIZGVRR-UHFFFAOYSA-N	174.652	2.637	0	50	AFAA	
CC(C)CCNCc1ccccc1	5962630	ADSCFYDXGXZBAN-UHFFFAOYSA-N	177.291	2.822	0	50	AFAA	
Fc1cc(F)c(Cl)cc1S	36533092	WNGWOEGJKYNQDC-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
CC(C)(C)OC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2	71789810	BZBMBZJUNPMEBD-IVZWLZJFSA-N	194.274	2.540	0	50	AFAA	
COC1=NC(C)=CC=CC[C@@H]1C	101036340	ZJAIDEXXPHUMRM-QMMMGPOBSA-N	165.236	2.531	0	50	AFAA	
Cc1n[nH]cc1-c1cccc(F)c1F	725271633	JBWSQKRRADEZMO-UHFFFAOYSA-N	194.184	2.663	0	50	AFAA	
C[C@H]1CC[C@@H](c2cccs2)NC1	757217568	SEJUNPUQJPZFEN-IUCAKERBSA-N	181.304	2.809	0	50	AFAA	
CC(C)[C@H]1OC[C@H](c2ccccc2)O1	402184	LYTZYXJGLNHQAS-NEPJUHHUSA-N	192.258	2.757	0	50	AFAA	in-vitro
CC(=O)O[C@H](c1ccccc1)C(C)C	409756	UMFZMZGXBJNXDZ-LBPRGKRZSA-N	192.258	2.947	0	50	AFAA	
O[C@H]1CCCC[C@@H]1c1ccccc1	1577065	AAIBYZBZXNWTPP-NEPJUHHUSA-N	176.259	2.705	0	50	AFAA	in-vitro
Cc1cc(C)c2[nH]c(=S)[nH]c2c1	2571692	PJALJAICIIMXNO-UHFFFAOYSA-N	178.260	2.842	0	50	AFAA	
FC(F)(F)c1ccc2c(c1)NCC2	2572579	WWBVZCBWSHFMLP-UHFFFAOYSA-N	187.164	2.673	0	50	AFAA	in-vitro
CC(=O)[C@@H](C)C1CCCCC1	11536303	VRXQVTPKEMOWID-MRVPVSSYSA-N	154.253	2.792	0	50	AFAA	in-vitro
Clc1ccc2ccc(Cl)nc2n1	22057034	BCTQOZWTYDPEPM-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
c1ccc([C@@H]2CCCO2)cc1	49804532	TZYYJCQVZHDEMI-JTQLQIEISA-N	148.205	2.538	0	50	AFAA	in-vitro
CC(=O)Sc1ccc(C)cc1	400104	XSQUNQSLEIFIHF-UHFFFAOYSA-N	166.245	2.634	0	50	AFAA	
Cc1cc(CO)cc(C(F)(F)F)c1	2382312	ZGZONWVUWCPMJZ-UHFFFAOYSA-N	190.164	2.506	0	50	AFAA	in-vitro
O=C1CC[C@H](c2ccccc2)C1	32005928	MFBXYJLOYZMFIN-JTQLQIEISA-N	160.216	2.523	0	50	AFAA	in-vitro
Cc1ccc2cccnc2c1C	34303659	XUBHBRFJFJLNMQ-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	in-vitro
CO[C@H](C)[C@@H]1CCCC=C1C	45070320	OLBRWIUQBQLTJW-NXEZZACHSA-N	154.253	2.768	0	50	AFAA	
C1CC[C@@H]2C[C@H]2[C@@H]2C[C@@H]2C1	71785956	RYKKPRYFAPLJIH-UTINFBMNSA-N	136.238	2.833	0	50	AFAA	
C[C@@H]1CC(C)(C)[C@@H]2CCC(=O)[C@H]12	71786170	HFVKMQZQCXVGLN-NQMVMOMDSA-N	166.264	2.648	0	50	AFAA	
FC(F)c1ncccc1Cl	145815052	ZVORYHKBFPHGIP-UHFFFAOYSA-N	163.554	2.673	0	50	AFAA	
O[C@@H]1CC[C@]23C=C[C@]2(CCCC3)C1	247960770	QFYIUKGKAKXHIP-IJLUTSLNSA-N	178.275	2.648	0	50	AFAA	
Cc1ccc(C)c(-n2ccc(C=O)c2)c1	2545433	SZSXYGUOKDRSQD-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
C[C@H](O)C12CC3CC(CC(C3)C1)C2	3864425	YALBLVPSPRKDJI-JKJWBTBISA-N	180.291	2.584	0	50	AFAA	biogenic,in-vitro
CCCC[C@@H](CC)C(=O)OCC	5821721	YXAGIRHBJJLWHW-SECBINFHSA-N	172.268	2.766	0	50	AFAA	endogenous,in-man
CC[C@@H]1CCC(=O)C[C@@H]1OC(C)C	725361400	LOZJWLLVXOGRMQ-KOLCDFICSA-N	184.279	2.559	0	50	AFAA	
CC[C@H](C)C(C)C	2034726	WGECXQBGLLYSFP-ZETCQYMHSA-N	100.205	2.689	0	50	AFAA	
CC(C)C12C[C@H]3C[C@@H](CC(N)(C3)C1)C2	100080489	UNZLVAUDWGXALA-OKZRHMCRSA-N	193.334	2.940	0	50	AFAA	in-vitro
CC[C@H](C(=O)O)[C@@H]1CCC[C@@H](C)C1	227553128	MJGBBPHDKHWBDT-BBBLOLIVSA-N	184.279	2.924	0	50	AFAA	
O[C@]12CC[C@@H]3CC[C@@H]([C@H]4CC[C@H]1C4)[C@H]32	257357557	OUYUREZUFUPITK-RHIYVLOFSA-N	192.302	2.584	0	50	AFAA	
Cc1cccc(C)c1Cc1cc[nH]n1	261507850	MVMWBKGSPJDVCG-UHFFFAOYSA-N	186.258	2.617	0	50	AFAA	
CCC(C(=O)O)=C1CCCCC1	394289	ZSGDYZYTKTWFGK-UHFFFAOYSA-N	168.236	2.742	0	50	AFAA	
CCCOc1ccccc1CNCC	20924426	UPURTPDUCVTAJD-UHFFFAOYSA-N	193.290	2.585	0	50	AFAA	
CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	71785637	NCKSEMZAJDGZDW-YTWAJWBKSA-N	144.217	2.551	0	50	AFAA	
CCCC[Si](C)(C)N(C)C	170154410	AKWXSZZKOUAVJY-UHFFFAOYSA-N	159.349	2.553	0	50	AFAA	
O=C(c1ccccc1)c1ccc(O)cc1	388760	NPFYZDNDJHZQKY-UHFFFAOYSA-N	198.221	2.623	0	50	AFAA	in-vitro
Cc1cccc(C=O)c1Br	34129728	CYQUDJGXCABLPN-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
C[C@@H](Nc1cnc[nH]1)C1CCCCC1	225511153	SYONYHLTBXKLJQ-SECBINFHSA-N	193.294	2.790	0	50	AFAA	
Cc1ccccc1C(=O)C(C)C	32141337	LFKYTOWXZQDFKX-UHFFFAOYSA-N	162.232	2.834	0	50	AFAA	in-vitro
FC(F)(F)c1c[nH]c2ncccc12	32914955	FMBOCDMQFPVIJC-UHFFFAOYSA-N	186.136	2.582	0	50	AFAA	in-vitro
CCCSc1ccc(O)cc1	34514855	SPWHEQZSUUTOHK-UHFFFAOYSA-N	168.261	2.894	0	50	AFAA	
CC(C)(C)c1ccc(NC=O)cc1	39315211	LWWYYLIKZSQFFZ-UHFFFAOYSA-N	177.247	2.552	0	50	AFAA	in-vitro
COc1cc(C)c(C=O)cc1C(C)C	2597446	UREBGRBNUQCTAF-UHFFFAOYSA-N	192.258	2.940	0	50	AFAA	in-vitro
O=Cc1ccc2cccccc1-2	36404150	CZRXLQPVJOJLML-UHFFFAOYSA-N	156.184	2.604	0	50	AFAA	
Fc1cccc(C(F)F)c1	63926212	IKCXLEHVIIUYOA-UHFFFAOYSA-N	146.111	2.763	0	50	AFAA	in-vitro
C[C@@H]1CC[C@H](CC(=O)O)C[C@H]1C	251826670	NDLNYVBNKQVKIM-HLTSFMKQSA-N	170.252	2.533	0	50	AFAA	
Cc1cnn(C(C)C)c(=S)c1	536959234	YDUGZHVSOZEYEU-UHFFFAOYSA-N	168.265	2.502	0	50	AFAA	
O=C(Oc1ccccc1)c1ccccc1	388259	FCJSHPDYVMKCHI-UHFFFAOYSA-N	198.221	2.906	0	50	AFAA	in-vitro
CCCCNC(=O)Nc1ccccc1	1609930	DOUCJWNVCGEZRR-UHFFFAOYSA-N	192.262	2.608	0	50	AFAA	
CCCC(C)(C)C	2034615	CXOWYJMDMMMMJO-UHFFFAOYSA-N	100.205	2.833	0	50	AFAA	in-vitro
CC(C)(C)c1cn2ccccc2n1	4235097	PGLHGXMDGUTQON-UHFFFAOYSA-N	174.247	2.632	0	50	AFAA	in-vitro
O=Cc1cc2c(Cl)cccc2[nH]1	37632883	XAHAQYQBESAJGT-UHFFFAOYSA-N	179.606	2.634	0	50	AFAA	in-vitro
O=C1CC[C@@H](c2ccccc2)C[C@@H]1F	536953372	HPOVRZUAAURWKO-MNOVXSKESA-N	192.233	2.861	0	50	AFAA	
CC(C)Sc1ccccc1C(=O)O	6884162	CHFNTLOTIFQVGQ-UHFFFAOYSA-N	196.271	2.885	0	50	AFAA	in-vitro
Cc1cccc2sc(C(=O)O)cc12	32232099	OCANRQFAJMJHTR-UHFFFAOYSA-N	192.239	2.908	0	50	AFAA	
CCOc1cccc(F)c1Cl	167305463	YUISJPJFLCRVPC-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	in-vitro
CC[C@@H](C)NC(=O)c1ccccc1C	395812	JWFUNROPKOHIKJ-SNVBAGLBSA-N	191.274	2.523	0	50	AFAA	
Cc1ccc(S)cc1C	19230163	IDKCKPBAFOIONK-UHFFFAOYSA-N	138.235	2.592	0	50	AFAA	in-vitro
Cc1ccc(C(=O)OC(C)(C)C)cc1	27645356	GRUSXPIAJWRLRQ-UHFFFAOYSA-N	192.258	2.950	0	50	AFAA	in-vitro
Cc1cc(Br)ccc1C=O	34088195	RCBPVESMGNZMSG-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
Cc1nc(Cl)nc2ccccc12	34514884	IBWHRWJEIRPDJQ-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	in-vitro
COC1=N[C@]2(C)CC(C)=C(C)C[C@@]12C	45027695	DGDVZTQQNOAZNK-NWDGAFQWSA-N	193.290	2.940	0	50	AFAA	
CC[C@H](C)N1Cc2ccccc2C1=N	100745808	RFTHZWUILKNFAY-VIFPVBQESA-N	188.274	2.626	0	50	AFAA	
FC(F)(F)C1(C(F)(F)F)CC1	136244788	KRAPPQJTUDJLDN-UHFFFAOYSA-N	178.075	2.891	0	50	AFAA	
CCOc1ccc(O)c(Cl)c1F	261508602	VCTACYSDOWRPQW-UHFFFAOYSA-N	190.601	2.583	0	50	AFAA	
F/C(=C\Br)C(F)(F)F	63457958	RRUCZSCEAWFDBM-UPHRSURJSA-N	192.937	2.755	0	50	AFAA	in-vitro
Cc1c(C)[n+](C(C)C)cn1C(C)C	169374833	DGURJKMFFQYUBR-UHFFFAOYSA-N	181.303	2.554	0	50	AFAA	
CC(C)n1cncc1-c1cccnc1	725245034	DOIWIOOMVOETQA-UHFFFAOYSA-N	187.246	2.526	0	50	AFAA	
Cc1c(Cl)cc(N)c(O)c1Cl	56851	QDOGSLSGLUTSQL-UHFFFAOYSA-N	192.045	2.590	0	50	AFAA	in-vitro
CSc1ccc(F)cc1	403157	XFUMHENRNCUHOH-UHFFFAOYSA-N	142.198	2.548	0	50	AFAA	in-vitro
CC(C)(C)COC(=O)C(C)(C)C	405289	KEVRVUAKQLMNFS-UHFFFAOYSA-N	172.268	2.622	0	50	AFAA	
Nc1cc(-c2ccccc2Cl)no1	3715873	VWFWYFUDDUOJFX-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	in-vitro
C/C=C(\C)[C@@H]1CCC(C)(C)O1	4521743	LPEYLSKLVYWOEQ-QRJSTWQJSA-N	154.253	2.910	0	50	AFAA	
FC1(F)CCC2(CCNCC2)CC1	213403562	GEBXOSZBSJBSEZ-UHFFFAOYSA-N	189.249	2.566	0	50	AFAA	
CC=Cc1ccc(OC)c(OC)c1	1857775672	NNWHUJCUHAELCL-UHFFFAOYSA-N	178.231	2.737	0	50	AFAA	
FC(F)c1nc2ccccc2[nH]1	286488	PURNIHSRWGYONZ-UHFFFAOYSA-N	168.146	2.501	0	50	AFAA	in-vitro
CCC(=O)[C@@H](C)c1ccccc1	2170746	UYXZZTGJCIWPJY-VIFPVBQESA-N	162.232	2.769	0	50	AFAA	in-vitro
CCNc1ccc([N+]#N)cc1C	4558802	VPMZFRCOUNREJJ-UHFFFAOYSA-N	162.216	2.911	0	50	AFAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(C)O	25624183	DTSZTPPMUGNHKT-OUAUKWLOSA-N	170.296	2.830	0	50	AFAA	
[C-]#[N+]c1ccc(Cl)cc1OC	1536177876	WWZZHEXGQMHGOB-UHFFFAOYSA-N	167.595	2.899	0	50	AFAA	
c1cnc(NC2CCCCCC2)nc1	433032	DYFJUGGWBNHTMD-UHFFFAOYSA-N	191.278	2.611	0	50	AFAA	
Oc1cccc2c1Cc1ccccc1-2	1231941	PWFLISNWYDWJHX-UHFFFAOYSA-N	182.222	2.963	0	50	AFAA	in-vitro
Cc1ccc(CNCC(C)C)cc1	8550080	DOWFOZSZFFZDTE-UHFFFAOYSA-N	177.291	2.741	0	50	AFAA	in-vitro
COc1ccc([C@H](N)CC(C)C)cc1	19414238	FSHDLXLCSWJABP-GFCCVEGCSA-N	193.290	2.741	0	50	AFAA	
Cc1cc(C2CCC2)ccc1C(=O)O	143838553	OZTKGXWZGWOQMP-UHFFFAOYSA-N	190.242	2.961	0	50	AFAA	
CCc1cccc(CC)c1NC(C)=O	173167	SNPZDXACCGIJNK-UHFFFAOYSA-N	191.274	2.770	0	50	AFAA	endogenous,in-man
CC(C)C(=O)Oc1ccc(Cl)cc1	383572	WPCAYDFRIDVTNI-UHFFFAOYSA-N	198.649	2.901	0	50	AFAA	
C1C2CC3CC1CC(C2)C3	1271109	ORILYTVJVMAKLC-UHFFFAOYSA-N	136.238	2.833	0	50	AFAA	in-vivo
CC[n+]1c(C)cc(C)c2ccccc21	1665747	FYGBVODFWPHLOM-UHFFFAOYSA-N	186.278	2.764	0	50	AFAA	
FC(F)(F)Cc1ccccc1	1726694	AVSVJSGDSPDFLH-UHFFFAOYSA-N	160.138	2.791	0	50	AFAA	in-vitro
Clc1cc2cc[nH]c2nc1Cl	44712692	NPFVCHKGYRYJQK-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
C1=CC[C@@]23[C@H]4C=C[C@H]5[C@@H](C=C[C@]52C1)[C@H]43	257358577	VEMKNCXACIYCBT-JJEKRJTGSA-N	182.266	2.941	0	50	AFAA	
O=Cc1cc(Cl)cc(Cl)c1	165019	CASRSOJWLARCRX-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	in-vitro
CC(C)c1ccc([C@H](C)CO)cc1	2164197	DGWSPUSOJBEVIJ-SNVBAGLBSA-N	178.275	2.906	0	50	AFAA	in-vitro
O=Cc1ccc(-c2cccs2)nc1	2527536	TZMYWLDEGHJHDI-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
CC(C)C[C@H]1CCCCCN1	3734862	GRVWYQLLHYYWCT-SNVBAGLBSA-N	155.285	2.565	0	50	AFAA	in-vitro
c1ccc2nc3c(cc2c1)CCC3	4773870	GEBRPJJJIRIALP-UHFFFAOYSA-N	169.227	2.724	0	50	AFAA	
CC1(O)CCCCCCCC1	39277491	VCVCSQMDTPHJGX-UHFFFAOYSA-N	156.269	2.872	0	50	AFAA	
Fc1nc(Cl)ccc1Cl	82049621	HSMXRIRLEUPWQU-UHFFFAOYSA-N	165.982	2.528	0	50	AFAA	in-vitro
CCC[C@@H](C)c1ccccn1	115353979	IRTRBMYSVQSMPC-SECBINFHSA-N	149.237	2.985	0	50	AFAA	
Fc1cc(F)c(F)c(S)c1F	119234	IGOGJHYWSOZGAE-UHFFFAOYSA-N	182.141	2.532	0	50	AFAA	in-vitro
CCSc1ccccc1	1674079	AEHWKBXBXYNPCX-UHFFFAOYSA-N	138.235	2.799	0	50	AFAA	in-vitro
CC(C)Nc1ccccc1	2031136	FRCFWPVMFJMNDP-UHFFFAOYSA-N	135.210	2.507	0	50	AFAA	
CCCC/C=C/CCCCO	2169460	WYPQHXVMNVEVEB-AATRIKPKSA-N	156.269	2.895	0	50	AFAA	in-vitro
CC(C)CC(=O)CC(=O)C(C)(C)C	4243571	KEBPOWLGOOTMPK-UHFFFAOYSA-N	184.279	2.607	0	50	AFAA	
CCC[C@H]1Cc2ccccc2C1=O	4977376	BHZFSMHRFRREQN-JTQLQIEISA-N	174.243	2.842	0	50	AFAA	
CCCCOc1ccc(N)c(C)c1	14630774	OBQQJOIBIBZNAR-UHFFFAOYSA-N	179.263	2.756	0	50	AFAA	in-vitro
FC(F)(F)C(Cl)(Cl)Cl	56961652	BOSAWIQFTJIYIS-UHFFFAOYSA-N	187.375	2.919	0	50	AFAA	
C/C(Cl)=C/CC(C)(C)C(=O)O	71773303	UCOJALZJEFLACO-XQRVVYSFSA-N	176.643	2.630	0	50	AFAA	
CCc1cc2ncnc(Cl)c2s1	95743165	NGDXZQYZVYWVLN-UHFFFAOYSA-N	198.678	2.907	0	50	AFAA	
CC(C)c1ccc(O)cc1N(C)C	399997	KHSWYBWSILLJFZ-UHFFFAOYSA-N	179.263	2.582	0	50	AFAA	
C/C=C/C(=O)Nc1cccc(Cl)c1	1227645	DYPIIHRTZAUBPA-DUXPYHPUSA-N	195.649	2.855	0	50	AFAA	
CCCC[C@H](O)c1ccccc1	1586772	OVGORFFCBUIFIA-NSHDSACASA-N	164.248	2.910	0	50	AFAA	in-man
CCCCCC[C@H](C)C(=O)O	1665972	YSEQNZOXHCKLOG-QMMMGPOBSA-N	158.241	2.678	0	50	AFAA	
Fc1cc2cc[nH]c2cc1Cl	2572390	ANGRSSWNBDJESO-UHFFFAOYSA-N	169.586	2.960	0	50	AFAA	in-vitro
Oc1cccc(OC2CCCC2)c1	32007125	NZHMBIOZYGZDFM-UHFFFAOYSA-N	178.231	2.714	0	50	AFAA	
CS[C@H]1CC(=O)CC[C@@H]1C(C)C	725360242	GUBYACZCGNREST-ZJUUUORDSA-N	186.320	2.743	0	50	AFAA	
C[C@@H](O)c1cc2ccccc2s1	15780859	UEPZZRRTVYYLEX-SSDOTTSWSA-N	178.256	2.955	0	50	AFAA	
CCNc1cc(C)cc(C)c1	19737752	PNBMTHXANKLTAT-UHFFFAOYSA-N	149.237	2.735	0	50	AFAA	in-vitro
Fc1ccc(Br)cc1F	164754	YMQPKONILWWJQG-UHFFFAOYSA-N	192.990	2.727	0	50	AFAA	in-vitro
CC(C)(C)Sc1ccncc1	270960	ZEROTOAVTDOIRS-UHFFFAOYSA-N	167.277	2.972	0	50	AFAA	
CC[C@H](C)COC(=O)CC(C)C	1849954	CYGPPWVXOWCHJB-VIFPVBQESA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
Nc1oncc1-c1ccc(Cl)cc1	1998300	GWZGFUKSSKIWAP-UHFFFAOYSA-N	194.621	2.577	0	50	AFAA	in-vitro
CC(C)(C)[C@H](O)Cc1ccccc1	4794981	PDQJOXWPESMTAG-LLVKDONJSA-N	178.275	2.636	0	50	AFAA	in-vitro
Clc1csc(Br)n1	84236413	WOUPIOIURYZNRU-UHFFFAOYSA-N	198.472	2.559	0	50	AFAA	in-vitro
CCC[C@H]1CC[C@@H](C(=O)O)CC1	102726242	QCNUKEGGHOLBES-KYZUINATSA-N	170.252	2.678	0	50	AFAA	in-vitro
C=Cc1cccc([N+](=O)[O-])c1Cl	116230187	QFLCYDLLNJKOIR-UHFFFAOYSA-N	183.594	2.891	0	50	AFAA	
Cc1nc(-c2cccc(N)c2)cs1	158916	CPHZPWZSSBCSAH-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
OC1(Cc2ccccc2)CCCCC1	1232429	FELACZRZMOTSPB-UHFFFAOYSA-N	190.286	2.924	0	50	AFAA	
Cc1ccc(C(=O)C(C)C)cc1	2165411	VLKIRFAISMBUCB-UHFFFAOYSA-N	162.232	2.834	0	50	AFAA	
CCCOc1ccccc1F	2385988	WYJDYUQPRJBDMJ-UHFFFAOYSA-N	154.184	2.615	0	50	AFAA	in-vitro
Cc1ccc2c(c1)OC(C)(C)C[C@H]2N	11848949	BKAPEEZAPOLFQE-SNVBAGLBSA-N	191.274	2.556	0	50	AFAA	in-vitro
COc1cc2ncccc2cc1C	115139226	UBTCQWZHRBDQBV-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	in-vitro
CC[C@@H]1CCC(=O)C[C@@H]1OC(C)(C)C	725361804	NTUOGYNKXAEOCL-KOLCDFICSA-N	198.306	2.949	0	50	AFAA	
CCNc1nc2ccccc2s1	336468	SPJIVJKZYGYWQH-UHFFFAOYSA-N	178.260	2.728	0	50	AFAA	in-vitro
C1=CC2C=CC1c1ccccc12	1044202	HQFAAEWHTFVMMR-UHFFFAOYSA-N	154.212	2.993	0	50	AFAA	
Cc1ccc(Cl)c(F)c1	2512526	MHXNHUSVBYUTJL-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
Cc1ccc([C@@H](C)N)cc1Cl	34596027	ROIRSRKHNYYKOM-SSDOTTSWSA-N	169.655	2.668	0	50	AFAA	
COc1ccc(F)c(F)c1Cl	90411500	PNWFCPKFFPQKNS-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	
C1=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1	113310713	HANKSFAYJLDDKP-XKNYDFJKSA-N	134.222	2.609	0	50	AFAA	
Cc1cc(-c2ccccc2)on1	394563	FBYQIYSAUFWXQK-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	in-vitro
CCC(CC)CC[C@@H](C)O	2016526	DYNOLYWQCYQCKX-MRVPVSSYSA-N	144.258	2.584	0	50	AFAA	in-vitro
C[C@@H](O)[C@H](C)C1CCCCC1	3132835	PDNDYBJRFPLDPP-DTWKUNHWSA-N	156.269	2.584	0	50	AFAA	
Clc1ccnc(-c2ccccn2)c1	34497381	IXEGJZGCPOORDR-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	
CC(C)(C)OC(=O)N1C=CC=CC=C1	71786981	FUVALZLITQRGIP-UHFFFAOYSA-N	193.246	2.821	0	50	AFAA	
CCOc1ccc(F)cc1Cl	2567853	WYLDKPUNTQEDLF-UHFFFAOYSA-N	174.602	2.878	0	50	AFAA	in-vitro
c1ccc2c(-c3ccncn3)c[nH]c2c1	3014254	VMRRAPJKCORFKX-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	
Fc1cccc(Cl)c1S	36533017	BNFQVQFCVBEQGK-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
C1C[C@H]2C[C@H]3CC[C@@]2(C1)C3	104291510	BWRRUOFLSXVDGW-UTLUCORTSA-N	136.238	2.977	0	50	AFAA	
CC(C)c1ccc2cccnc2c1N	205637015	UBTYPUZWQKPWKA-UHFFFAOYSA-N	186.258	2.940	0	50	AFAA	
Brc1ccc2ocnc2c1	2383978	PGOGTWDYLFKOHI-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	
CCCCC[C@H](C)NC(C)C	20085525	GORHWOUACWIXSD-JTQLQIEISA-N	157.301	2.953	0	50	AFAA	
CCN(CC)c1ccc(S)cc1	31829374	WUBPBSLVSRGNFH-UHFFFAOYSA-N	181.304	2.822	0	50	AFAA	
CCOC(=O)c1ccc(Cl)cc1C	33966296	NLTONRXIPNPAGV-UHFFFAOYSA-N	198.649	2.825	0	50	AFAA	
O=C1CCC(C2CCC2)CC1	259347491	SVTUWKOIFTTYHI-UHFFFAOYSA-N	152.237	2.546	0	50	AFAA	
CCC[C@H](O)c1ccc(C)cc1	1566512	QTJVYHSODWHIMO-NSHDSACASA-N	164.248	2.829	0	50	AFAA	in-vitro
Nc1cccc(COc2ccccc2)c1	1749521	FSQPEMRQTZGIRF-UHFFFAOYSA-N	199.253	2.848	0	50	AFAA	in-vitro
Clc1ccc([C@@H]2CCCN2)cc1	2382426	CIHHGGKKRPPWSU-JTQLQIEISA-N	181.666	2.765	0	50	AFAA	in-vitro
CCC(=O)c1ccc(C)s1	2169346	ROPOMQPSWIOWSN-UHFFFAOYSA-N	154.234	2.649	0	50	AFAA	endogenous,in-man
CCCCCCc1nc(C(C)=O)c[nH]1	39628874	PNSFHWMHYDWOHE-UHFFFAOYSA-N	194.278	2.735	0	50	AFAA	
CCc1cc(F)cc(F)c1	55161304	PFINYKRPUJCMCT-UHFFFAOYSA-N	142.148	2.527	0	50	AFAA	
C=CC(=O)NC1CCC(C(C)C)CC1	116856584	JXPYFPUCADHXEJ-UHFFFAOYSA-N	195.306	2.503	0	50	AFAA	
C[C@H]1CCNC[C@H]1C1CCCCC1	219602449	PGYCKPYFTAJYEI-CMPLNLGQSA-N	181.323	2.812	0	50	AFAA	
CC(C)(CN)c1ccc(C2CC2)cc1	260220574	VFDFMKARRRYYBJ-UHFFFAOYSA-N	189.302	2.800	0	50	AFAA	
Fc1cccc2[nH]nc(C3CC3)c12	521396076	TWFYICVBVCWDMR-UHFFFAOYSA-N	176.194	2.579	0	50	AFAA	
O=C(O)/C=C/c1cc2ccccc2o1	2504893	SCFAXPKHRUZJFC-AATRIKPKSA-N	188.182	2.531	0	50	AFAA	in-vitro
Cc1c(C)c(C)c2c(c1C)C[C@H]2O	3132286	XTTNGENCQQEHBU-LLVKDONJSA-N	176.259	2.510	0	50	AFAA	
C[C@@]12CC[C@@H](C3=CCC=C31)[C@@]2(C)CO	43198663	WRSKCLDBYZFEMI-YNEHKIRRSA-N	190.286	2.671	0	50	AFAA	
Clc1cc2nc[nH]c2cc1Cl	81227	IPRDZAMUYMOJTA-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
CCOC(=O)Nc1cccc(Cl)c1	156223	LBVUCHGNHUEOFH-UHFFFAOYSA-N	199.637	2.908	0	50	AFAA	in-vitro
COc1ccc2c(c1)OC(C)(C)C=C2	406976	CPTJXGLQLVPIGP-UHFFFAOYSA-N	190.242	2.879	0	50	AFAA	in-vitro
CC(C)COc1cccc(Cl)n1	34156445	YFVRESCNHCTHFL-UHFFFAOYSA-N	185.654	2.770	0	50	AFAA	
CC[C@H](C(=O)O)[C@@H]1CC[C@@H](C)C1	685951720	ZNWRQNUVCSLOSZ-HLTSFMKQSA-N	170.252	2.533	0	50	AFAA	
CC[C@H](C(=O)O)[C@H]1CC[C@@H](C)C1	685951722	ZNWRQNUVCSLOSZ-VGMNWLOBSA-N	170.252	2.533	0	50	AFAA	
CCOc1nc2ccccc2s1	400013	LLQCHJGEDKLPOX-UHFFFAOYSA-N	179.244	2.695	0	50	AFAA	
O=C(c1ccc(F)cc1)C1CCC1	1714723	KMWTUCKAZFNWNG-UHFFFAOYSA-N	178.206	2.809	0	50	AFAA	
O=Cc1ccc(N2CCCCC2)s1	2650170	SFDXRMCPPLZJBG-UHFFFAOYSA-N	195.287	2.551	0	50	AFAA	in-vitro
O=C(O)Cc1cc2ccccc2s1	39281982	SAAWNQLNUJBOLW-UHFFFAOYSA-N	192.239	2.528	0	50	AFAA	in-vitro
Oc1ccc(-c2ccccc2)c(O)c1	40828641	LYXCJGJSIWFKHZ-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	in-vitro
O=C(OC1CCCC1)c1ccccc1	398020	MLOUXCNEZWLVJE-UHFFFAOYSA-N	190.242	2.786	0	50	AFAA	
C[C@@H]1C[C@@H]2[C@@H](CC1=O)[C@H]1CC[C@@H]2C1	3882819	VWFXPROOUAWFEE-UVOCVTCTSA-N	178.275	2.648	0	50	AFAA	biogenic
CC[C@H]1C[C@H](c2ccncc2)CCO1	8701018	XFKNUDOLYQZEJN-NEPJUHHUSA-N	191.274	2.754	0	50	AFAA	
CC(C)Oc1ccc(Cl)cc1CN	19092043	QJABTPMLNAWQEK-UHFFFAOYSA-N	199.681	2.586	0	50	AFAA	in-vitro
C[C@@H]1CC[C@]2(C)C=C[C@H]12	71785516	UBSPRHXDBYWHEW-IWSPIJDZSA-N	122.211	2.609	0	50	AFAA	
Cc1ccc2c(c1)C(C)(C)CC(=O)N2	95496140	XQSXUDFDIMWBNI-UHFFFAOYSA-N	189.258	2.615	0	50	AFAA	in-vitro
COc1cccc2c1NCCCS2	162416538	PFZPPTBNHSRXBN-UHFFFAOYSA-N	195.287	2.603	0	50	AFAA	
O=C1CCC[C@H]2CCCC[C@@H]12	1694764	AFEFRXAPJRCTOW-RKDXNWHRSA-N	152.237	2.546	0	50	AFAA	in-vitro
Cc1cc(Cl)c(C)c(C(=O)O)c1C	2017338	JRLXGVKKZQHJAX-UHFFFAOYSA-N	198.649	2.963	0	50	AFAA	
Fc1ccc2c(c1)[C@H]1C=C[C@H]2C1	100939948	ABCQDMLSRHMYNP-YUMQZZPRSA-N	160.191	2.966	0	50	AFAA	
Cc1cc(C=O)c(F)cc1Cl	146809888	NRYMNJWMQFXIAC-UHFFFAOYSA-N	172.586	2.600	0	50	AFAA	
CN(C)c1cccc2ccccc12	1648196	AJUXDFHPVZQOGF-UHFFFAOYSA-N	171.243	2.906	0	50	AFAA	in-vitro
CCCc1ccccc1	1747837	ODLMAHJVESYWTB-UHFFFAOYSA-N	120.195	2.639	0	50	AFAA	in-man
OC[C@H](c1ccccc1)C1CCCC1	2162283	GCBMHDXHSUFNDP-CYBMUJFWSA-N	190.286	2.953	0	50	AFAA	in-vitro
Sc1cc(S)cc(S)c1	34333991	KXCKKUIJCYNZAE-UHFFFAOYSA-N	174.315	2.553	0	50	AFAA	in-vitro
CSc1nc(C)c2cc(C)oc2n1	198251	LDFVVXAGANVICU-UHFFFAOYSA-N	194.259	2.562	0	50	AFAA	
C[C@@H](O)c1cccc2ccccc12	1038913	CDRQOYRPWJULJN-SECBINFHSA-N	172.227	2.893	0	50	AFAA	in-vitro
CCCCC/C=C/C(=O)OCC	2040380	AISZSTYLOVXFII-CMDGGOBGSA-N	170.252	2.686	0	50	AFAA	in-vitro
CCCCCC[C@H]1OC(=O)C[C@@H]1C	5820498	XNRLAEXLQFIKEY-VHSXEESVSA-N	184.279	2.908	0	50	AFAA	endogenous,in-man
CC(C)(C)C1=CCC2(CC1)OCCO2	34245827	KKNIKWGCJNXHJE-UHFFFAOYSA-N	196.290	2.886	0	50	AFAA	
Cc1cccc2c1CC=C2	82101984	BSFFHHPGSJXWFP-UHFFFAOYSA-N	130.190	2.564	0	50	AFAA	
Cc1cnc2cccc(N)c2c1Cl	521399531	YXVYITBJMNBBRX-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	
COCc1cc(C)c(COC)cc1C	394549	JNWBIADIWCEHAT-UHFFFAOYSA-N	194.274	2.596	0	50	AFAA	in-vitro
c1ccc(Cc2ccccn2)cc1	967345	PCFUWBOSXMKGIP-UHFFFAOYSA-N	169.227	2.672	0	50	AFAA	in-vitro
Fc1cccc(F)c1Cl	2512246	OTZQYBFTOANOJO-UHFFFAOYSA-N	148.539	2.618	0	50	AFAA	in-vitro
Oc1cccc(Oc2ccccn2)c1	12505839	FSPDNMWLDGIQLE-UHFFFAOYSA-N	187.198	2.580	0	50	AFAA	in-vitro
O=Cc1ccc2nc(Cl)ccc2c1	34427717	JRXFGSDIVFFZTM-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
Cc1cc(CO)cc(Cl)c1Cl	218451677	LHLMYGYSCYHVOD-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
CCc1cccc(-c2ccn(C)n2)c1	1241546142	WMEHMSUNGIFJDR-UHFFFAOYSA-N	186.258	2.650	0	50	AFAA	
CC[C@H](C)CC[C@@](C)(O)CC	1687050	NPHCXUPGMINOPP-UWVGGRQHSA-N	158.285	2.974	0	50	AFAA	
Nc1cccc(-c2ccsc2)c1	4245590	SHUODWYRFVFGOA-UHFFFAOYSA-N	175.256	2.997	0	50	AFAA	in-vitro
CC[C@H]1CNc2cc(Cl)ccc2O1	19769969	QHMWWRCUIVCEAV-QMMMGPOBSA-N	197.665	2.923	0	50	AFAA	
CCOC(OCC)c1cccs1	30677988	XAGPTGMAMGKKTF-UHFFFAOYSA-N	186.276	2.820	0	50	AFAA	in-vitro
COC1=N[C@@]2(C)CC(C)=C(C)C[C@@]12C	45027696	DGDVZTQQNOAZNK-RYUDHWBXSA-N	193.290	2.940	0	50	AFAA	
Clc1cccc(-c2cnco2)c1	106619	NJVHPUNGYNOCQN-UHFFFAOYSA-N	179.606	2.995	0	50	AFAA	in-vitro
c1ccc(-c2cscn2)cc1	374326	KXCQDIWJQBSUJF-UHFFFAOYSA-N	161.229	2.810	0	50	AFAA	in-vitro
C/C=C/c1nc2ccccc2[nH]1	401952	LGWRNIXKHGASPF-GORDUTHDSA-N	158.204	2.596	0	50	AFAA	
CCCCCC[C@@H](O)CC	2031664	GYSCXPVAKHVAAY-VIFPVBQESA-N	144.258	2.728	0	50	AFAA	endogenous,in-man
C1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	2545296	LPSXSORODABQKT-YNFQOJQRSA-N	136.238	2.833	0	50	AFAA	
OCC1CCC(c2ccccc2)CC1	3208327	SRPDEHMURXAMGW-UHFFFAOYSA-N	190.286	2.953	0	50	AFAA	in-vitro
CCCCNCc1ccc(C)cc1	5792827	HJAGHNRKHZQVEK-UHFFFAOYSA-N	177.291	2.885	0	50	AFAA	in-vitro
CC[C@@H]1C[C@H](c2ccncc2)CCO1	8701017	XFKNUDOLYQZEJN-VXGBXAGGSA-N	191.274	2.754	0	50	AFAA	
O=C(O)[C@H]1C[C@@H]1c1cccc(Cl)c1	32009421	YGWYJGWUNQIPPV-BDAKNGLRSA-N	196.633	2.528	0	50	AFAA	in-vitro
CCNC(C)(C)c1ccccc1	113899396	PQMJTIPRCUOHJU-UHFFFAOYSA-N	163.264	2.531	0	50	AFAA	
C=CC(=O)N[C@@H]1CCCC[C@@H]1C(C)C	126032293	BUSYAXGVLVXIGH-GHMZBOCLSA-N	195.306	2.503	0	50	AFAA	
CCCOc1ncccc1Cl	231375553	UEKZIGSNVRWBJE-UHFFFAOYSA-N	171.627	2.524	0	50	AFAA	
CC(C)(C)c1c(F)cncc1F	669380386	LUMMBLDSRMXLPI-UHFFFAOYSA-N	171.190	2.657	0	50	AFAA	
O=[N+]([O-])/C=C/c1cccc(Cl)c1	99034	GXQRAWTWDNHGBS-SNAWJCMRSA-N	183.594	2.587	0	50	AFAA	
CC[C@@H](c1ccccc1)[C@@H]1CCCN1	3732318	LISOICDQKSFEOD-STQMWFEESA-N	189.302	2.932	0	50	AFAA	in-vitro
Brc1ccccc1[C@H]1CO1	22166468	ZHYZZBGVWDYSEW-MRVPVSSYSA-N	199.047	2.520	0	50	AFAA	in-vitro
O=Cc1ncc(-c2ccccc2)s1	45206020	KOEXIFWBDMYROV-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
CCS[Si](C)(C)C	169743205	HXAFQWICVBBXMZ-UHFFFAOYSA-N	134.320	2.574	0	50	AFAA	
COC(=O)c1ccc(C(C)(C)C)cc1	114117	UPIJOAFHOIWPLT-UHFFFAOYSA-N	192.258	2.771	0	50	AFAA	
Sc1ccc(Br)cc1	164869	FTBCOQFMQSTCQQ-UHFFFAOYSA-N	189.077	2.738	0	50	AFAA	in-vitro
FC1CCN(Cc2ccccc2)CC1	4290572	QLVYYRFAUPEDRI-UHFFFAOYSA-N	193.265	2.621	0	50	AFAA	
COc1cc2ccccc2cc1C=O	13547203	OQDOWNJLYIFTHK-UHFFFAOYSA-N	186.210	2.661	0	50	AFAA	in-vitro
CC(C)CC(=O)CC(=O)CC(C)C	32155220	GJMUCDMIIVSROW-UHFFFAOYSA-N	184.279	2.607	0	50	AFAA	
Cc1cc(C)c(Cl)c(C=O)c1	36532842	YQIJSPJSDUXDLH-UHFFFAOYSA-N	168.623	2.769	0	50	AFAA	
Cc1cc2c(CCN)csc2s1	685939341	HAEGPZOWOCMXMR-UHFFFAOYSA-N	197.328	2.772	0	50	AFAA	
O=c1cc(C(F)F)oc2ccccc12	112309	GKIYUOSVTAOJHU-UHFFFAOYSA-N	196.152	2.731	0	50	AFAA	
Cc1cccc(C)c1C	1680739	FYGHSUNMUKGBRK-UHFFFAOYSA-N	120.195	2.612	0	50	AFAA	biogenic,in-man
Cc1cccc2cccnc12	1699970	JRLTTZUODKEYDH-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	biogenic,in-vitro
NCc1ccccc1-c1cccs1	4277360	XKOHWVPLVRXZHX-UHFFFAOYSA-N	189.283	2.874	0	50	AFAA	in-vitro
c1ccc(CN2CCC23CCC3)cc1	75824169	MXYJJZAQACKMIV-UHFFFAOYSA-N	187.286	2.815	0	50	AFAA	
C[C@H]1CC[C@](CO)([Si](C)(C)C)C1	169832207	ZCHARCVILOOTSR-UWVGGRQHSA-N	186.371	2.877	0	50	AFAA	
O=Cc1ccc(-c2ccccn2)s1	158558	VAGVVFZWHTULBM-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	in-vitro
COC(=O)/C=C/[C@@H](C)c1ccccc1	34589760	QLBHXVMASFQECH-AAXQSMANSA-N	190.242	2.519	0	50	AFAA	
Nc1ccc2c(c1)CCC1(CCC1)O2	521399748	BAYNEJNAFLQDSR-UHFFFAOYSA-N	189.258	2.517	0	50	AFAA	in-vitro
Sc1ccccc1Br	404763	YUQUNWNSQDULTI-UHFFFAOYSA-N	189.077	2.738	0	50	AFAA	
Cc1ccc(NC(=O)C2CC2)cc1C	512445	KCSGJVQVFINNSS-UHFFFAOYSA-N	189.258	2.652	0	50	AFAA	
Cc1cc(C)c(NC(=N)S)c(C)c1	13658992	LBUGQLLKHAHCJJ-UHFFFAOYSA-N	194.303	2.888	0	50	AFAA	in-vitro
CCC(CC)NCc1ccccc1	19091335	VOIZJUMZXMKPAY-UHFFFAOYSA-N	177.291	2.965	0	50	AFAA	in-vitro
Fc1ccc2[nH]c3c(c2c1)CCC3	34926206	UKPAYQUYANHPBO-UHFFFAOYSA-N	175.206	2.796	0	50	AFAA	in-vitro
O=C1CCc2c(Cl)cc(F)cc21	39952306	PADRGRWYNJBMQI-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	in-vitro
CCC[C@H]1OCCN1c1ccccc1	71773916	PFZOWXNRQQACQJ-GFCCVEGCSA-N	191.274	2.649	0	50	AFAA	
Fc1ccc(Cl)nc1C(F)(F)F	82912212	IAMZZUGNIRVXSJ-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	in-vitro
Oc1cnc2ccc(Cl)cc2c1	83141692	VPAWZESBCDHKSY-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
CC(=O)N1CCC(C)(C)CC(C)(C)C1	606274056	PMQCTLVSUZHYAX-UHFFFAOYSA-N	197.322	2.681	0	50	AFAA	
Cc1ncccc1-c1cccc(O)c1	715238083	HEUAEXKUTMSKJX-UHFFFAOYSA-N	185.226	2.763	0	50	AFAA	
O=Cc1cc2sc(C=O)cc2s1	1618089	UBKNFAFBINVTOP-UHFFFAOYSA-N	196.252	2.588	0	50	AFAA	in-vitro
ClC1(Cl)[C@H]2CC=CC=C[C@H]21	1669193	LKESAMUKDSQRSS-RQJHMYQMSA-N	175.058	2.922	0	50	AFAA	
CC(C)c1cc(C(F)(F)F)n[nH]1	26547622	FPFMPASDBKDTNH-UHFFFAOYSA-N	178.157	2.552	0	50	AFAA	in-vitro
COc1cc(O)c(Cl)cc1Cl	34593084	PTQSMAIBWQQYKJ-UHFFFAOYSA-N	193.029	2.708	0	50	AFAA	in-vitro
C[C@H]1C[C@H](C)c2ccccc2N1	70651397	XBRNQOFIQPGJDQ-IUCAKERBSA-N	161.248	2.994	0	50	AFAA	
C1=CCC[C@@H]2C[C@@H]2C=C1	95908259	PEFROSYSFIJWPM-DTWKUNHWSA-N	120.195	2.529	0	50	AFAA	
CCOc1cccc(OC)c1Cl	199602047	SMZWTIMDVIULTO-UHFFFAOYSA-N	186.638	2.747	0	50	AFAA	
COc1ccc(C(C)(C)C)cc1N	395591	DLTLFDQLMFMTRQ-UHFFFAOYSA-N	179.263	2.575	0	50	AFAA	in-vitro
CCc1cccc(CC)c1O	2004532	METWAQRCMRWDAW-UHFFFAOYSA-N	150.221	2.517	0	50	AFAA	in-vitro
O=C(c1ccccc1F)C(F)(F)F	2389892	NVSKOJZXIQFFBQ-UHFFFAOYSA-N	192.111	2.571	0	50	AFAA	in-vitro
Cc1c(F)cccc1Br	2510096	DJGXPFQIMLEVPA-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
Cc1ccc(CCCCC(=O)O)cc1	2539079	UYONRHRQXUQJJZ-UHFFFAOYSA-N	192.258	2.792	0	50	AFAA	in-vitro
C/C=C/CP(=O)(OCC)OCC	2563918	KGWLPYVMUWAOJC-QPJJXVBHSA-N	192.195	2.829	0	50	AFAA	
Cc1csc(N2CCCCCC2)n1	40451260	PRQXADOOORIULT-UHFFFAOYSA-N	196.319	2.832	0	50	AFAA	
C[C@@]12CSCC13CCC2CC3	43214814	OYFFWYIYVHZELM-KYHHOPLUSA-N	168.305	2.930	0	50	AFAA	
CC(C)Sc1ccc(C=O)cc1	77944236	SIPXRBLFWCFUIE-UHFFFAOYSA-N	180.272	3.000	0	50	AFAA	in-vitro
CCC(=CN1CCCC1)CC	100811143	NMCUYNPUEJQBIW-UHFFFAOYSA-N	153.269	2.786	0	50	AFAA	
O[C@H]1CCCC=CCCCC1	256169352	NJKICLYQBSRNSH-JTQLQIEISA-N	154.253	2.648	0	50	AFAA	
Cc1oc(C(F)F)c(C(=O)O)c1C	958528920	YPALYQLBRGNUIP-UHFFFAOYSA-N	190.145	2.532	0	50	AFAA	
Cc1ccc2oc(=S)[nH]c2c1	100723	SSWZUOXLFTXIEZ-UHFFFAOYSA-N	165.217	2.799	0	50	AFAA	in-vitro
O=Cc1ccc(Cl)c(Cl)c1	151791	ZWUSBSHBFFPRNE-UHFFFAOYSA-N	175.014	2.806	0	50	AFAA	
Cc1ccc([C@@H](C)CC(=O)O)cc1	393397	ZWWPDLKCTGONCK-VIFPVBQESA-N	178.231	2.573	0	50	AFAA	biogenic,in-vitro
Cc1ccc2cnc(Cl)nc2c1	145642176	CDWUAQJWLZLOAM-UHFFFAOYSA-N	178.622	2.592	0	50	AFAA	
CC(=O)CC(C)(C)c1ccccc1	1685156	PFDVPCSDZXZDMF-UHFFFAOYSA-N	176.259	2.943	0	50	AFAA	
CCCCN(C)CCCC	2026895	MTHFROHDIWGWFD-UHFFFAOYSA-N	143.274	2.518	0	50	AFAA	
CCCC[C@@H](O)[C@@H](C)CC	2164165	MJOKZMZDONULOD-DTWKUNHWSA-N	144.258	2.584	0	50	AFAA	in-vitro
COc1ccc(-c2cccc(N)c2)cc1	2574104	ADYLUNBVPYENDY-UHFFFAOYSA-N	199.253	2.944	0	50	AFAA	in-vitro
CC(C)(C)C[C@@H](N)c1cccnc1	19091698	VLKDKWYBQJERMT-SNVBAGLBSA-N	178.279	2.518	0	50	AFAA	in-vitro
Cc1ccnc(C(C)(F)F)c1	95704692	HWLQXIHEWAKVBC-UHFFFAOYSA-N	157.163	2.502	0	50	AFAA	
C[C@@H]1CC(c2ccccc2)C[C@@H](C)N1	114547957	KTXBCBJATYRXIA-GHMZBOCLSA-N	189.302	2.931	0	50	AFAA	
CC(=O)c1ccc2ncc(F)cc2c1	261508215	QMAYPAIMLRXVGW-UHFFFAOYSA-N	189.189	2.577	0	50	AFAA	
Cc1ccc([C@H](C)CC(=O)O)cc1	393398	ZWWPDLKCTGONCK-SECBINFHSA-N	178.231	2.573	0	50	AFAA	biogenic,in-vitro
CC(C)(C)N1[C]N(C(C)(C)C)C=C1	100028196	FENRCIKTFREPGS-UHFFFAOYSA-N	180.295	2.668	0	50	AFAA	
Cc1ccnc(C(F)(F)F)c1C	201189618	CKMXFYQTHRIBLR-UHFFFAOYSA-N	175.153	2.717	0	50	AFAA	
O=C(c1ccccc1)C1CCC1	1712446	MVEBDOSCXOQNAR-UHFFFAOYSA-N	160.216	2.669	0	50	AFAA	in-vitro
CCCC[C@H]1CCCCC(=O)O1	1849842	YKVIWISPFDZYOW-VIFPVBQESA-N	170.252	2.662	0	50	AFAA	endogenous,in-man
CC[C@H](C)C(=O)[C@@H](C)CC	3861015	VZXXYILNWWRSGE-YUMQZZPRSA-N	142.242	2.648	0	50	AFAA	
Cc1ccc2nc(S)sc2c1	3881270	KECHYAFVYLLNCH-UHFFFAOYSA-N	181.285	2.893	0	50	AFAA	
COc1ccc(Cl)c(S)c1	34411915	PTMQMZONISRXFK-UHFFFAOYSA-N	174.652	2.637	0	50	AFAA	
C=CC(=O)N[C@H]1CC[C@H](C(C)C)CC1	113768579	JXPYFPUCADHXEJ-PHIMTYICSA-N	195.306	2.503	0	50	AFAA	
CC(=O)O[C@@H](C)CCC=C(C)C	5734944	ZAKWGQOSOHQPJA-VIFPVBQESA-N	170.252	2.684	0	50	AFAA	endogenous,in-man
Cc1cc(C)c(F)cc1C	59280667	YUUUIAYIQHHFLY-UHFFFAOYSA-N	138.185	2.751	0	50	AFAA	
C[C@]1(c2ccccc2)CCCCN1	71485129	FLNODMVWOCAIEF-GFCCVEGCSA-N	175.275	2.675	0	50	AFAA	
CC(C)c1ccc(/C=C\C(=O)O)cc1	4579009	SJDOOXOUSJDYFE-YVMONPNESA-N	190.242	2.908	0	50	AFAA	
Fc1cccc2nc(S)sc12	11919360	QLXVZOOASLJRJM-UHFFFAOYSA-N	185.248	2.724	0	50	AFAA	
C[C@@H]1CCC(=O)c2sccc21	238853864	LKGDFFCKTOFWNX-ZCFIWIBFSA-N	166.245	2.828	0	50	AFAA	
C[C@@H]1C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	248340975	VRLWYYZVFNNMET-ORMBPQIASA-N	146.233	2.631	0	50	AFAA	
NCc1ccc(Cl)c(F)c1Cl	263622984	CQGKUDXCYXWNGT-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	
Cc1ccc(NC(=O)OC(C)C)cc1	395483	OCJDJZUWXVNOQW-UHFFFAOYSA-N	193.246	2.952	0	50	AFAA	
NCc1ccc(-c2ccccc2)cc1	1594700	RMSPOVPGDBDYKH-UHFFFAOYSA-N	183.254	2.812	0	50	AFAA	in-vitro
CC[C@@](C)(O)CCc1ccccc1	1690306	AEJRTNBCFUOSEM-GFCCVEGCSA-N	178.275	2.780	0	50	AFAA	endogenous,in-man
CCc1ccc(C)cc1C	1699568	MEMBJMDZWKVOTB-UHFFFAOYSA-N	134.222	2.866	0	50	AFAA	
CC(=O)N[C@H](C)c1ccc(Cl)cc1	34537291	HGKOQCMPYYZGCI-SSDOTTSWSA-N	197.665	2.537	0	50	AFAA	
C=C(Br)[Si](C)(C)C	169875925	VVDJVCJVVHHCIB-UHFFFAOYSA-N	179.133	2.772	0	50	AFAA	in-vitro
Cc1nccn1-c1cc2ccccc2[nH]1	238500526	ZZMPTZNLHONUGS-UHFFFAOYSA-N	197.241	2.662	0	50	AFAA	
Cc1cc(F)ccc1Br	160133	RJPNVPITBYXBNB-UHFFFAOYSA-N	189.027	2.897	0	50	AFAA	in-vitro
Cc1cccc2c1N[C@H](C)[C@@H]2C	1644618	IUWFIUDNAUTXKR-DTWKUNHWSA-N	161.248	2.913	0	50	AFAA	
Cc1c(Cl)nc(Cl)nc1Cl	1661261	VTSWSQGDJQFXHB-UHFFFAOYSA-N	197.452	2.745	0	50	AFAA	in-vitro
C[C@@H](C1CCCCC1)[C@@H](C)O	3132834	PDNDYBJRFPLDPP-RKDXNWHRSA-N	156.269	2.584	0	50	AFAA	
Oc1ccc(C(F)(F)F)cc1F	8100951	WEUIJSDNBZVSNY-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
CC(C)(C)OC(=O)N1CCC=CCC1	21303745	XUNAYZIHVQJKGX-UHFFFAOYSA-N	197.278	2.574	0	50	AFAA	in-vitro
CSc1cncc(SC)c1	39236537	JHIPPVMKHQKIOR-UHFFFAOYSA-N	171.290	2.525	0	50	AFAA	in-vitro
FC(F)(F)Oc1ccccc1	167127	GQHWSLKNULCZGI-UHFFFAOYSA-N	162.110	2.585	0	50	AFAA	
Cc1ccc(Br)cc1	1693579	ZBTMRBYMKUEVEU-UHFFFAOYSA-N	171.037	2.758	0	50	AFAA	
Cc1cc(C=O)ccc1Br	34562858	YBXGUHGVNUFFJU-UHFFFAOYSA-N	199.047	2.570	0	50	AFAA	in-vitro
Oc1cc(C(F)(F)F)cc(F)c1F	261493388	ACXIYPXVQOMLKA-UHFFFAOYSA-N	198.090	2.689	0	50	AFAA	
CCOC(=O)c1c(C)cc(C)cc1C	1758095	ZXTXIZPSMQCYBN-UHFFFAOYSA-N	192.258	2.789	0	50	AFAA	in-vitro
Brc1cccc2c1CCC2	82385398	JCQMGSFTMQWFPE-UHFFFAOYSA-N	197.075	2.938	0	50	AFAA	in-vitro
CCC[C@H](N)C1(O)CCCCCCC1	958528652	RSMIYBNMKCGGKQ-NSHDSACASA-N	199.338	2.589	0	50	AFAA	
Clc1ccc(-c2ccccc2)nn1	156064	BUBRFWDEAVIFMV-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
CCCC[C@H](CC)COC(C)=O	1648315	WOYWLLHHWAMFCB-JTQLQIEISA-N	172.268	2.766	0	50	AFAA	in-vitro
CC[C@H](C)C(=O)OC[C@H](C)CC	2036135	PVYFCGRBIREQLL-BDAKNGLRSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
C[C@@H](CCc1ccccc1)CC(=O)O	20259959	PLKOKNXTRCQIJG-JTQLQIEISA-N	192.258	2.730	0	50	AFAA	in-vitro
O=Cc1ccc(CC2CCC2)cc1	259680897	JEMIOLZRXHLQAG-UHFFFAOYSA-N	174.243	2.842	0	50	AFAA	
C=Cc1cc(C=O)c(C=C)cc1C=O	1857524209	XPRYFYWFZXMGMV-UHFFFAOYSA-N	186.210	2.598	0	50	AFAA	
CCCc1ccc(C(=O)OCC)cc1	39282206	QJBLKCJHUXWDAG-UHFFFAOYSA-N	192.258	2.816	0	50	AFAA	
CSc1nc2ccc(O)cc2s1	40450056	IAQHORMPRYVLJX-UHFFFAOYSA-N	197.284	2.724	0	50	AFAA	
CCOC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C	119385	VIMXTGUGWLAOFZ-ZJUUUORDSA-N	196.290	2.788	0	50	AFAA	biogenic,in-vitro
Fc1cccc(Br)c1	404313	QDFKKJYEIFBEFC-UHFFFAOYSA-N	175.000	2.588	0	50	AFAA	in-vitro
Cc1ccc(CO)c2ccccc12	1716989	RRSGUDDGNKMFRY-UHFFFAOYSA-N	172.227	2.641	0	50	AFAA	in-vitro
COc1c(F)ccc(C)c1Cl	2574979	YFEYEJLNBZOHSD-UHFFFAOYSA-N	174.602	2.796	0	50	AFAA	in-vitro
Cc1cc(Cl)ccc1[C@@H](C)N	39952096	XYTYLJRGDNFHAQ-SSDOTTSWSA-N	169.655	2.668	0	50	AFAA	
CC1=CCC[C@H]2C[C@]12C	101043998	YGZPVOZQYHWJLE-DTWKUNHWSA-N	122.211	2.753	0	50	AFAA	
Clc1cnc(C2CC2)c(Cl)n1	231400416	LBEDHCCLVITXQZ-UHFFFAOYSA-N	189.045	2.661	0	50	AFAA	in-vitro
CC1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	253589802	NCKSEMZAJDGZDW-LMLFDSFASA-N	144.217	2.551	0	50	AFAA	
CC1=CCc2ccccc21	1691223	COOKKJGOGWACMY-UHFFFAOYSA-N	130.190	2.646	0	50	AFAA	
C/C=C/[C@@H](O)C1CCCCC1	1765523	WZIIBXRIIUAFOT-GCEAOBNSSA-N	154.253	2.504	0	50	AFAA	in-vitro
CCCNc1ccc(OC)c(OC)c1	19908832	JMENXXARXGGADO-UHFFFAOYSA-N	195.262	2.526	0	50	AFAA	
C(#C[C@@H]1O[C@H]1c1ccccc1)C1CC1	32224438	FLOWRBKNMRHFGC-STQMWFEESA-N	184.238	2.540	0	50	AFAA	
O=C1C[C@H]2CCCCC[C@@H](C1)C2	43214796	MKWKLEAIFLWBEU-AOOOYVTPSA-N	166.264	2.936	0	50	AFAA	
CC(C)P(CCCN)C(C)C	86016315	RVKSUPMPCDJZRG-UHFFFAOYSA-N	175.256	2.634	0	50	AFAA	
[CH]1[C]2C=CC=C[C]2[C]2C=CC=C[C]12	257373229	RMBPEFMHABBEKP-UHFFFAOYSA-N	165.215	2.754	0	50	AFAA	
Cc1cc(O)c2ccc(C)c(F)c2n1	300942846	KKGGAQWYNFIPCS-UHFFFAOYSA-N	191.205	2.696	0	50	AFAA	
COC(=O)c1cc2sccc2s1	108025	VCLNJFSCOKHCEJ-UHFFFAOYSA-N	198.268	2.749	0	50	AFAA	in-vitro
CC(=O)c1ccc(F)cc1Cl	2584275	CSEMGLVHVZRXQF-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
CCn1cc(C=O)c2cccc(C)c21	34925320	UUCNMUHOLSBBBS-UHFFFAOYSA-N	187.242	2.782	0	50	AFAA	
Cc1ccnc(OC(C)(C)C)c1	74934338	JXHLMXJCENWTKD-UHFFFAOYSA-N	165.236	2.567	0	50	AFAA	in-vitro
Cc1oc(C(C)(C)C)cc1C(=O)O	2559281	NWWAPYOVUAEIJB-UHFFFAOYSA-N	182.219	2.584	0	50	AFAA	in-vitro
C1CCN[C@@H](C2CCCC2)CC1	3734932	RXJMMNCJZHYPRD-LLVKDONJSA-N	167.296	2.709	0	50	AFAA	in-vitro
CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	100072466	KGEKLUUHTZCSIP-CKYFFXLPSA-N	196.290	2.764	0	50	AFAA	endogenous,in-man
CC(F)(F)c1ccccc1C=O	197175816	QZKIXYCJRKFXAE-UHFFFAOYSA-N	170.158	2.611	0	50	AFAA	
Cc1ccc2c(C)ccc(O)c2n1	1233328	GQUFSGXAEOXQJC-UHFFFAOYSA-N	173.215	2.557	0	50	AFAA	in-vitro
Cc1cccc(C(C)(C)C)c1O	1718847	BKZXZGWHTRCFPX-UHFFFAOYSA-N	164.248	2.998	0	50	AFAA	
CCCCC(=O)[C@H]1CCOC(C)(C)C1	1816344	QOVLSWDUISPJLL-JTQLQIEISA-N	198.306	2.951	0	50	AFAA	in-vitro
CCCC[C@](C)(CC)C(=O)O	2009914	LYIMSMCQBKXQDK-VIFPVBQESA-N	158.241	2.678	0	50	AFAA	
CC(C)OC(=O)c1ccc(Cl)cc1	32161467	VOLPFZRDHTWKTD-UHFFFAOYSA-N	198.649	2.905	0	50	AFAA	in-vitro
CC(C)c1cccc2ccc[n+]([O-])c12	86012850	LYLSTLGFFOQSKE-UHFFFAOYSA-N	187.242	2.597	0	50	AFAA	
COc1cc(F)ccc1C(F)(F)F	90411246	ICCAGYSUZGNWOF-UHFFFAOYSA-N	194.127	2.853	0	50	AFAA	in-vitro
CCO[C@H](C)C1[C@H]2CCCC[C@H]12	100970773	BVDKOMJJPOGPBC-UTLUCORTSA-N	168.280	2.848	0	50	AFAA	
CCOc1cc(Cl)ccc1OC	163235216	IENPLVKEOMKAQZ-UHFFFAOYSA-N	186.638	2.747	0	50	AFAA	
c1cncc(CNC2CCCCC2)c1	215688	ZMEDRAGEALQOBI-UHFFFAOYSA-N	190.290	2.504	0	50	AFAA	in-vitro
O=C1CCCc2ccc(Cl)cc21	4897401	IIMAYXKDBHTQHC-UHFFFAOYSA-N	180.634	2.859	0	50	AFAA	in-vitro
Clc1cc2ccnc(Cl)c2cn1	96028551	LTXRMNQJZVJVER-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
Cc1cc(Cl)cc2c1CCC2=O	98178567	CSLWWQQYWQOBAX-UHFFFAOYSA-N	180.634	2.777	0	50	AFAA	in-vitro
Nc1nc2cc3ccccc3cc2o1	228903978	VZXGNCYXGCTDNK-UHFFFAOYSA-N	184.198	2.563	0	50	AFAA	
CC1(C)OC[C@@H](c2ccccc2)O1	399621	SFDXYHMRHIVYET-JTQLQIEISA-N	178.231	2.511	0	50	AFAA	
CC(C)Nc1ccc(F)cc1	2562552	RMXBOQCXULAXBO-UHFFFAOYSA-N	153.200	2.646	0	50	AFAA	
C(=C/c1ccccn1)\c1cccnc1	4558834	AUXDIUGCNUFQEM-VOTSOKGWSA-N	182.226	2.647	0	50	AFAA	in-vitro
C[S@@](=O)c1ccc2ccccc2c1	5377743	VBRDXOMJHRAPSU-ZDUSSCGKSA-N	190.267	2.577	0	50	AFAA	
CO[C@@H](C)[C@H]1CCCC=C1C	45070322	OLBRWIUQBQLTJW-UWVGGRQHSA-N	154.253	2.768	0	50	AFAA	
Fc1ccc2c(Cl)noc2c1	77031788	KOCRLZPOPOTYCU-UHFFFAOYSA-N	171.558	2.620	0	50	AFAA	in-vitro
CC[C@@H](O)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	197913920	KRNBCGJRVQDZBV-MMWGEVLESA-N	182.307	2.830	0	50	AFAA	
CC/C(=C\c1ccc(F)cc1)C(=O)O	5614135	OGVNJCGJDZQCSA-VQHVLOKHSA-N	194.205	2.704	0	50	AFAA	
COc1ccc(O)c2ccccc12	388442	BOTGCZBEERTTDQ-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	endogenous,in-man
CC(=O)O[C@@H](C)CCc1ccccc1	394812	IVEWTAOGAGBQGG-JTQLQIEISA-N	192.258	2.571	0	50	AFAA	endogenous,in-man
CC1=CC[C@@H]2C[C@H]1C2(C)C	967579	GRWFGVWFFZKLTI-RKDXNWHRSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
CC(C)(C)Sc1cccnc1N	19736829	JBLSSTPVTVGUEG-UHFFFAOYSA-N	182.292	2.554	0	50	AFAA	in-vitro
Clc1cc(Cl)c2cc[nH]c2n1	40448781	LKORXMRYXIGVNO-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
Brc1ccc(C2CC2)cn1	44120534	WCHBRVOAPMMHIR-UHFFFAOYSA-N	198.063	2.722	0	50	AFAA	in-vitro
C1=C[C@@H]2C[C@H]1[C@H]1[C@H]2[C@H]2CC[C@@H]1C2	96328103	XBFJAVXCNXDMBH-AFTWZWCASA-N	160.260	2.855	0	50	AFAA	in-vitro
Oc1cccc(Cl)c1Cl	388511	UMPSXRYVXUPCOS-UHFFFAOYSA-N	163.003	2.699	0	50	AFAA	in-vitro
FC(F)(F)CNc1ccccc1	2040769	IHCPNFMGAKAAKN-UHFFFAOYSA-N	175.153	2.661	0	50	AFAA	in-vitro
Cc1coc2c1CC[C@@H](C)C2	4098388	YGWKXXYGDYYFJU-SSDOTTSWSA-N	150.221	2.713	0	50	AFAA	endogenous,in-man
O=C(O)C1(C(F)(F)F)CCCCC1	12359145	VFSFTDFBHSFDEE-UHFFFAOYSA-N	196.168	2.584	0	50	AFAA	in-vitro
FC1(F)CCC([C@H]2CCCN2)CC1	127060029	VELMLPYAVVUZJH-SECBINFHSA-N	189.249	2.564	0	50	AFAA	
O=Cc1scc(Cl)c1Cl	168094590	QMQVKAZCIHNMCX-UHFFFAOYSA-N	181.043	2.867	0	50	AFAA	
CC(C)[C@H]1NCC12CCCCC2	299805649	ZKZGFGJXRDBFRR-SNVBAGLBSA-N	167.296	2.565	0	50	AFAA	
Cc1ccc(C=O)cc1C(F)(F)F	2528415	FRLOLHJJROPPKU-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	
Clc1ccc(-c2ccn[nH]2)s1	14808167	KOXDQMFQOLBKIQ-UHFFFAOYSA-N	184.651	2.792	0	50	AFAA	in-vitro
O=C(O)c1cccc2c(F)cccc12	16158723	FFZQPQHYIHFBID-UHFFFAOYSA-N	190.173	2.677	0	50	AFAA	in-vitro
C[C@H]1Cc2cc(O)ccc2[C@@H]1C	114386352	ABWSMLAWUHYFPX-JGVFFNPUSA-N	162.232	2.688	0	50	AFAA	
c1ccc(Cc2ccncc2)cc1	967336	DBOLXXRVIFGDTI-UHFFFAOYSA-N	169.227	2.672	0	50	AFAA	in-vitro
CC12CCC(CC1)C(C)(C)O2	967566	WEEGYLXZBRQIMU-UHFFFAOYSA-N	154.253	2.744	0	50	AFAA	biogenic,fda
CCCC1CCC(C(=O)O)CC1	1405438	QCNUKEGGHOLBES-UHFFFAOYSA-N	170.252	2.678	0	50	AFAA	in-vitro
CCC[C@H](C)CC	2034639	VLJXXKKOSFGPHI-SSDOTTSWSA-N	100.205	2.833	0	50	AFAA	
CC(=O)c1cc(F)ccc1Cl	2584356	KDBNPMAKHFSEBH-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
CN1CCC[C@@H]1c1ccc(Cl)nc1	13444103	SVVOLGNZRGLPIU-SECBINFHSA-N	196.681	2.502	0	50	AFAA	
C[C@@]1(c2ccccc2)CCCCN1	71485130	FLNODMVWOCAIEF-LBPRGKRZSA-N	175.275	2.675	0	50	AFAA	
Clc1cc2[nH]ccc2nc1Cl	953057850	CXIHYPCWVXNKAP-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	
CCOC(=O)/C=C/c1ccc(C)cc1	1578087	IMKVSWPEZCELRM-CMDGGOBGSA-N	190.242	2.571	0	50	AFAA	in-vitro
CC[C@H](C)COC(=O)[C@@H](C)CC	2038278	PVYFCGRBIREQLL-IUCAKERBSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
CC(C(F)(F)F)C(F)(F)F	2243144	MKIWPODDHGBZRV-UHFFFAOYSA-N	166.064	2.747	0	50	AFAA	in-vitro
Cc1ccccc1CSCCCN	21953388	VIASPJFUAUDJGB-UHFFFAOYSA-N	195.331	2.577	0	50	AFAA	in-vitro
Fc1cccc2sc(S)nc12	38537850	RCIYHBWAAXQWTQ-UHFFFAOYSA-N	185.248	2.724	0	50	AFAA	in-vitro
CCCc1ccccc1S	114132622	JPNXREVRYWWBDG-UHFFFAOYSA-N	152.262	2.928	0	50	AFAA	
COc1ccccc1OC(F)(F)F	2382170	TUXDRFWDZPJPPD-UHFFFAOYSA-N	192.136	2.594	0	50	AFAA	in-vitro
C1=C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@H]2CC[C@@H]1C2	2558651	XBFJAVXCNXDMBH-KUDAMMAASA-N	160.260	2.855	0	50	AFAA	in-vitro
CC(C)c1nc2ccccc2[nH]1	4135512	RITUGMAIQCZEOG-UHFFFAOYSA-N	160.220	2.686	0	50	AFAA	in-vitro
CC(C)Cc1ccc([C@H](C)CO)cc1	32200127	IZXWIWYERZDWOA-LLVKDONJSA-N	192.302	2.981	0	50	AFAA	in-vitro
Cc1ccc(C(F)(F)F)cc1C=O	37594115	XFIZZVVBLXLTOD-UHFFFAOYSA-N	188.148	2.826	0	50	AFAA	in-vitro
CCC[C@H](N)c1cc(F)cc(F)c1	41203005	GBBJPRXGGARYPF-JTQLQIEISA-N	185.217	2.765	0	50	AFAA	
Nc1ccc(Cl)c(Cl)c1	157572	SDYWXFYBZPNOFX-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	in-vitro
CC(=O)c1cc(C)c(Cl)s1	36533246	ROMCXPKYPGODDM-UHFFFAOYSA-N	174.652	2.913	0	50	AFAA	
Cc1c(O)ccc2ccccc12	1676355	BBOCZFGVXFNCTC-UHFFFAOYSA-N	158.200	2.854	0	50	AFAA	in-vitro
CCCCCC[C@@H](O)C(C)C	2164188	OFIYMUXECPHIPZ-SNVBAGLBSA-N	158.285	2.974	0	50	AFAA	
CC(=O)c1ccc(Cl)c(F)c1	2527781	ATZHNDSADJDUPJ-UHFFFAOYSA-N	172.586	2.682	0	50	AFAA	in-vitro
C[C@@H]1C[C@H]2CCCC[C@@H]2CC1=O	4787300	MHEYINGBKKDJJK-OPRDCNLKSA-N	166.264	2.792	0	50	AFAA	
CC1(C)[C@H](c2ccccc2)CC=[N+]1[O-]	71773404	MUXKTUGSCKJXKI-NSHDSACASA-N	189.258	2.534	0	50	AFAA	
C1=C[C@@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71786939	HANKSFAYJLDDKP-SGIHWFKDSA-N	134.222	2.609	0	50	AFAA	
CCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100084057	LJFGNNHKXSJWFF-QYNFOATHSA-N	180.291	2.728	0	50	AFAA	in-vitro
CC(C)c1ccccc1O	1680692	CRBJBYGJVIBWIY-UHFFFAOYSA-N	136.194	2.516	0	50	AFAA	endogenous,in-man
O=Cc1ccc(-c2cccs2)o1	4312907	GFBGORCZLXISGL-UHFFFAOYSA-N	178.212	2.821	0	50	AFAA	in-vitro
CC[C@@H](C)Oc1cccc(C=O)c1	19094231	VDZAJWUUHHMPCY-SECBINFHSA-N	178.231	2.676	0	50	AFAA	in-vitro
Clc1ncc(Br)s1	38350730	DKJFZOGJTDCZQU-UHFFFAOYSA-N	198.472	2.559	0	50	AFAA	in-vitro
Cc1cc2ccsc2[nH]1	113661815	HBIGGKYQZGKYCU-UHFFFAOYSA-N	137.207	2.538	0	50	AFAA	
CC(C)CO[C@@H]1CC(=O)CCC1(C)C	725359743	FEIOMPQTRQFQHY-LLVKDONJSA-N	198.306	2.807	0	50	AFAA	
O=C(O)Cc1csc2ccccc12	101156	VFZQJKXVHYZXMM-UHFFFAOYSA-N	192.239	2.528	0	50	AFAA	in-vitro
OCC1c2ccccc2-c2ccccc21	1004778	XXSCONYSQQLHTH-UHFFFAOYSA-N	196.249	2.791	0	50	AFAA	in-vitro
OCCC12CC3CC(CC(C3)C1)C2	1271108	ZBIDZPHRNBZTLT-UHFFFAOYSA-N	180.291	2.585	0	50	AFAA	
c1ccc2cccc-2cc1	1570209	CUFNKYGDVFVPHO-UHFFFAOYSA-N	128.174	2.791	0	50	AFAA	biogenic,in-man
CC[C@@H]1CC[C@H](C)C1	1699417	PQXAPVOKLYINEI-JGVFFNPUSA-N	112.216	2.833	0	50	AFAA	
C=CSc1ccc(OC)cc1	3124490	IZRBSJDGKUZDGD-UHFFFAOYSA-N	166.245	2.931	0	50	AFAA	
CC[C@@](C)(CC(=O)O)c1ccccc1	4789853	ORKUGUZBAAGDJX-LBPRGKRZSA-N	192.258	2.829	0	50	AFAA	
CC(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1	33950150	XKCLIPLFEJSOAT-GRYCIOLGSA-N	196.290	2.908	0	50	AFAA	
C[C@H]1CCCCC1(F)F	66324280	CDGCGIDIKQPXSQ-LURJTMIESA-N	134.169	2.832	0	50	AFAA	
O=C(O)c1ccc([C@H]2CC2(F)F)cc1	220573129	XYFDFORPHCGFCM-MRVPVSSYSA-N	198.168	2.507	0	50	AFAA	
COC(=O)Nc1ccc(Cl)cc1	270902	CRGWHGISCDFEJY-UHFFFAOYSA-N	185.610	2.518	0	50	AFAA	
CC(C)=CCC/C(C)=C/CN	1728191	AFMZGMJNKXOLEM-JXMROGBWSA-N	153.269	2.638	0	50	AFAA	in-vitro
Nc1ccc(C(F)(F)F)c(Cl)c1	1847412	KZAMRRANXJVDCD-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)O	4723080	MNVSUVYRIVXDBK-KXUCPTDWSA-N	184.279	2.779	0	50	AFAA	in-vitro
Cc1ccc2c(c1)[C@H](N)CC(C)(C)O2	11848950	DXZVRFYHBJOICQ-SNVBAGLBSA-N	191.274	2.556	0	50	AFAA	in-vitro
CCSc1cccc(OC)c1	32302074	BEPBPCRLISEYKM-UHFFFAOYSA-N	168.261	2.807	0	50	AFAA	
CCC[C@@H](N)c1ccccc1C	37466894	CXIYSBUAZIOUNW-LLVKDONJSA-N	163.264	2.795	0	50	AFAA	in-vitro
ClC1(Cl)[C@H]2OCCCCC[C@H]21	43214646	DRXBLCCBPAQIAQ-RQJHMYQMSA-N	195.089	2.749	0	50	AFAA	
COC(=O)Nc1ccc(Cl)cc1C	396398	JORDNTGRKGYQFZ-UHFFFAOYSA-N	199.637	2.827	0	50	AFAA	
C1CCC(NC2CCCC2)CC1	1576863	HTPYKHDZMIJYOU-UHFFFAOYSA-N	167.296	2.851	0	50	AFAA	
CCC/C=C/COC(=O)CC(C)C	2384560	SAVRWHQEMHIAEB-VOTSOKGWSA-N	184.279	2.932	0	50	AFAA	endogenous,in-man
c1ccc(SC2CC2)cc1	2539259	YIBKCPJOFAUAKY-UHFFFAOYSA-N	150.246	2.941	0	50	AFAA	in-vitro
CC[C@H](N)c1ccc(C)cc1C	4298905	CUMKAEFZXDVXGM-NSHDSACASA-N	163.264	2.713	0	50	AFAA	in-vitro
S=c1ncc(-c2ccccc2)c[nH]1	5769970	UFSZPRQQIUALSF-UHFFFAOYSA-N	188.255	2.806	0	50	AFAA	
CC(C)[C@H](C)c1ccncc1	8701066	VFYCEFUVIBPANU-VIFPVBQESA-N	149.237	2.841	0	50	AFAA	
[C-]#[N+]c1ccc2ccn(C)c2c1	100059510	QYUDTZHYXHJZLQ-UHFFFAOYSA-N	156.188	2.729	0	50	AFAA	
c1ccc2c(c1)C1[C@H]3[C@H]4[C@H]3C2[C@H]2[C@@H]1[C@@H]42	253588898	YNJHEGQIMPXSPG-DTFPOULJSA-N	180.250	2.619	0	50	AFAA	
CC(C)Cc1ccc([C@H](C)O)cc1	5760165	VLVILBSSXMZZCB-JTQLQIEISA-N	178.275	2.938	0	50	AFAA	in-vitro
CCC(=O)OC/C=C\c1ccccc1	8616482	KGDJMNKPBUNHGY-TWGQIWQCSA-N	190.242	2.653	0	50	AFAA	endogenous,in-man
C/C=C/c1ccc(OCC)c(O)c1	12410579	RADIRXJQODWKGQ-HWKANZROSA-N	178.231	2.824	0	50	AFAA	endogenous,in-man
Clc1ccc(-c2ccccn2)nc1	34596935	LVLWWCDRDDNKHC-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
NCC12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	100328668	QQGQLEXVVFHBGT-NKVNRFPTSA-N	199.725	2.523	0	50	AFAA	
Cc1ccc(Cl)nc1Cl	330745	KNIKCOPEHZTQJV-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
CCC[C@@H]1Cc2ccccc2C1=O	2569934	BHZFSMHRFRREQN-SNVBAGLBSA-N	174.243	2.842	0	50	AFAA	
CCNCc1ccc(Cl)s1	3333992	PMWLAERHYHLCCV-UHFFFAOYSA-N	175.684	2.511	0	50	AFAA	in-vitro
C[C@@H](N)c1ccc2c(c1)CCCC2	4206387	YJZYMMDEDLLIIP-SECBINFHSA-N	175.275	2.585	0	50	AFAA	in-vitro
C[C@@H](O)c1ccc(Cl)cc1F	15442486	SFYMSCDTIQQNLH-RXMQYKEDSA-N	174.602	2.532	0	50	AFAA	
O=C1CCc2c(F)cc(Cl)cc21	34599477	JVRRTZQZQGXYPJ-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
Brc1cccc2oncc12	71787934	WPERWOJBMXTKKG-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CC(C)c1cnc(Cl)c(C(=O)O)c1	238173732	RMXHOLNJNPZWBC-UHFFFAOYSA-N	199.637	2.557	0	50	AFAA	
Nc1c(F)c(Cl)cc(Cl)c1F	263624317	PHFWIZVLUWKFID-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
CCC(C)(C)[C@H]1CCC(=O)C[C@@H]1OC	725362207	QOQPHXJIUASNSJ-QWRGUYRKSA-N	198.306	2.807	0	50	AFAA	
Clc1ccccc1Cl	388506	RFFLAFLAYFXFSW-UHFFFAOYSA-N	147.004	2.993	0	50	AFAA	in-vivo
C/C=C/COC(=O)Nc1ccccc1	2167676	XSKLUNLMKNMXFF-NSCUHMNNSA-N	191.230	2.811	0	50	AFAA	
CC(C)(CN)c1ccccc1Cl	33487045	ZCXVKJRLVGOMTO-UHFFFAOYSA-N	183.682	2.576	0	50	AFAA	in-vitro
C=COC(=O)[C@@H](CC)CCCC	1850062	IGBZOHMCHDADGY-VIFPVBQESA-N	170.252	2.890	0	50	AFAA	in-vitro
Cc1cccc(-c2csc(N)n2)c1	8602629	RIUUKEZVLWNMFF-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
CC(C)[C@@H](C)c1ccccn1	15781933	KPFHKZSPESVTDJ-SECBINFHSA-N	149.237	2.841	0	50	AFAA	
CC(C)(C)[C@H]1COC([C@@H]2C=CCC2)=N1	1857524220	XBNJOZDIIKVFHB-NXEZZACHSA-N	193.290	2.796	0	50	AFAA	
COCC/C=C/CN(C(C)C)C(C)C	1568774	UQJGQYQOMXDBTN-VOTSOKGWSA-N	199.338	2.698	0	50	AFAA	
CC[C@@H](C)C(C)(O)[C@H](C)CC	2166521	HTUFXQFRZKIOBH-RKDXNWHRSA-N	158.285	2.830	0	50	AFAA	
CC[C@@H](C[C@H](C)CC)OC(C)=O	2567274	KCEXFYWUSJAMSL-SCZZXKLOSA-N	172.268	2.764	0	50	AFAA	in-vitro
Clc1ccc([C@H]2CCCN2)s1	3732470	XMSYAIXTGCQRQX-ZCFIWIBFSA-N	187.695	2.826	0	50	AFAA	in-vitro
CC(C)(C)c1cc(C(F)(F)F)n[nH]1	4567311	YIEPWAOKLZRBEL-UHFFFAOYSA-N	192.184	2.726	0	50	AFAA	in-vitro
Nc1nc2cccc(Cl)c2s1	5843929	QLMIQSNEKFGKFN-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
CC(C)NCC1CCCCC1	10436493	OXJLOUANFUGVCS-UHFFFAOYSA-N	155.285	2.565	0	50	AFAA	
Clc1ccccc1[C@H]1NCCS1	19735264	KRHLVQZFBQEBFU-VIFPVBQESA-N	199.706	2.675	0	50	AFAA	
NC[C@@H]1CCCC[C@H]1CC(F)(F)F	1857787390	KPNUUCUIWKTEAD-YUMQZZPRSA-N	195.228	2.704	0	50	AFAA	
Sc1cccc(Br)c1	404764	HNGQQUDFJDROPY-UHFFFAOYSA-N	189.077	2.738	0	50	AFAA	in-vitro
CCCC[C@@](C)(CC)C(=O)O	2009912	LYIMSMCQBKXQDK-SECBINFHSA-N	158.241	2.678	0	50	AFAA	
Cc1ccc([C@H]2CCCN2)cc1C	4234770	UWEGZHRBGMAQHN-GFCCVEGCSA-N	175.275	2.728	0	50	AFAA	in-vitro
Brc1ccc2oncc2c1	40448500	XAGKLUNARLSYDT-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2CCCCCC[C@H]21	1772716984	KOPVEPGHJHGVKF-IVZWLZJFSA-N	182.263	2.678	0	50	AFAA	
CO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	4521606	ZRHVOKYSOWTPIG-KKZNHRDASA-N	168.280	2.848	0	50	AFAA	
Oc1ccc(OCC2CC2)cc1Cl	95719926	VVERRHAOKCNXIF-UHFFFAOYSA-N	198.649	2.834	0	50	AFAA	
COc1ccc2cccc(O)c2c1	163515	KUKJAAZDXZNNPD-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	in-vitro
COc1cccc2c(Cl)ccnc12	2243050	LCYDNBWXXPOMQL-UHFFFAOYSA-N	193.633	2.897	0	50	AFAA	in-vitro
Cc1cc(F)cc2cc[nH]c12	42689671	ODGJXOWMYWXXJD-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
Clc1cc2cc[nH]c2c(Cl)n1	43220730	OALVDHPNAWHICK-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
CC(C)(C)N[C@H]1CCCc2[nH]ccc21	725271546	HIYIXHMBPOWMAY-NSHDSACASA-N	192.306	2.780	0	50	AFAA	
Cc1ccc(CO)cc1C(F)(F)F	2382315	IUUCVMGJQLDSFO-UHFFFAOYSA-N	190.164	2.506	0	50	AFAA	
Clc1nsc(-c2ccccc2)n1	4127739	ZGROIHXQCKYCPT-UHFFFAOYSA-N	196.662	2.859	0	50	AFAA	
CCCCOc1ccccc1C(=O)O	12403757	UABHETFCVNRGNL-UHFFFAOYSA-N	194.230	2.564	0	50	AFAA	in-vitro
C[C@H](C(=O)O)c1ccccc1Cl	12649285	DNBIDYXUQOSGDT-LURJTMIESA-N	184.622	2.528	0	50	AFAA	in-vitro
CCCCCCc1cn[nH]c1	27717116	RRESKZSKNBZJEF-UHFFFAOYSA-N	152.241	2.533	0	50	AFAA	
ClC1=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@H]2C=C[C@@H]12	254380015	CQDDJTXBVHUDCG-STKSKBQNSA-N	190.673	2.973	0	50	AFAA	
c1ccc([C@H]2CNCC23CCC3)cc1	307162776	YNPSPQNUPOBTPH-GFCCVEGCSA-N	187.286	2.544	0	50	AFAA	
C[C@H](C(=O)O)[C@@H](C)c1ccccc1	397797	NRYIIIVJCVRSSH-BDAKNGLRSA-N	178.231	2.511	0	50	AFAA	
Cc1cc(C2CCOCC2)cc(C)n1	8701008	RPAIBBVQYAJERF-UHFFFAOYSA-N	191.274	2.592	0	50	AFAA	
CC(C)(N)C12CC3CC(CC(C3)C1)C2	19093471	NDDFDYJBIHXQIC-UHFFFAOYSA-N	193.334	2.940	0	50	AFAA	
NCc1c(F)cc(Cl)cc1Cl	148012710	QPZDTJTYUUNPBC-UHFFFAOYSA-N	194.036	2.591	0	50	AFAA	in-vitro
Fc1cc2ncccc2c(F)c1F	230838897	AHFRKPNUPAYCHX-UHFFFAOYSA-N	183.132	2.652	0	50	AFAA	
CC[C@@H](N)c1ccc2c(c1)CCCC2	4938437	QTSMNFDLNTZOCT-CYBMUJFWSA-N	189.302	2.975	0	50	AFAA	
Cc1ccc2c(Cl)ccc(O)c2n1	39346453	OPQODOXIDNYMKA-UHFFFAOYSA-N	193.633	2.902	0	50	AFAA	
Fc1cc(F)cc(C(F)F)c1	63767509	WLYSUYQNXIIZID-UHFFFAOYSA-N	164.101	2.902	0	50	AFAA	
O[C@@H]1CCC[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)C1	252383358	MNXVGUCFLBZRQY-OBPIAQAESA-N	194.318	2.974	0	50	AFAA	
Cc1csc(C(C)C)n1	1081496	OFLXNHNYPQPQKW-UHFFFAOYSA-N	141.239	2.575	0	50	AFAA	endogenous,in-man
CC(C)OC(=O)/C=C/c1ccccc1	2036793	RGACABDFLVLVCT-CMDGGOBGSA-N	190.242	2.651	0	50	AFAA	
C/C(=C/CC(=O)O)c1ccc(C)cc1	43761936	SSUPUDCZWLVZGW-YHYXMXQVSA-N	190.242	2.873	0	50	AFAA	
O=C(Nc1ccccc1Cl)C1CC1	383705	GYCVFBXOHKLFHE-UHFFFAOYSA-N	195.649	2.689	0	50	AFAA	
C=CNc1nccc2ccccc12	395961	BMGYPKYOMROGPI-UHFFFAOYSA-N	170.215	2.790	0	50	AFAA	
Cc1cc(C)c(O)c(Cl)c1	1679775	UYQJDLQDEOPDJX-UHFFFAOYSA-N	156.612	2.662	0	50	AFAA	
C[S@](=O)c1ccc2ccccc2c1	5377787	VBRDXOMJHRAPSU-CYBMUJFWSA-N	190.267	2.577	0	50	AFAA	
CC[C@H](C)NCc1ccc(OC)cc1	8326744	BFIFDYOBNXBOST-JTQLQIEISA-N	193.290	2.583	0	50	AFAA	in-vitro
FC1(F)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1(F)F	100476085	RKBDIAMXCKXCEJ-VWDOSNQTSA-N	192.155	2.709	0	50	AFAA	
FCC(Cl)=C(Cl)Cl	114293649	USGZHDAFCVBESP-UHFFFAOYSA-N	163.406	2.841	0	50	AFAA	
CC1(C)CC(CN)CC(C)(C)C1	114336724	NEVCGYUBKUPZRL-UHFFFAOYSA-N	169.312	2.798	0	50	AFAA	in-vitro
CNc1ccc(OC(F)(F)F)cc1	167154	MGCCWCLGIPNIBP-UHFFFAOYSA-N	191.152	2.627	0	50	AFAA	in-vitro
CCCC[C@@H]1CCCC[C@H]1O	1701703	LVDALGYBEFALAP-NXEZZACHSA-N	156.269	2.728	0	50	AFAA	in-vitro
CCCCNCc1cccs1	1828218	BXLRKCXLIJDFGM-UHFFFAOYSA-N	169.293	2.638	0	50	AFAA	in-vitro
CCC[C@](C)(O)c1ccccc1	2045709	YBQOTTAEVBHNEJ-NSHDSACASA-N	164.248	2.694	0	50	AFAA	
C=Cc1ccc2ccccc2n1	13284225	XUGNJOCQALIQFG-UHFFFAOYSA-N	155.200	2.878	0	50	AFAA	
COc1ncccc1-c1ccccc1	47211950	NXQVPFXJWOSNOU-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	
N=C(O)[C@H]1C[C@H]1c1cc(F)ccc1F	334612472	XXOLJZIQGQGPPB-XPUUQOCRSA-N	197.184	2.604	0	50	AFAA	
CCS[C@@H]1CC(=O)CC[C@H]1CC	725361682	NFGFXNIHPHMWGY-PSASIEDQSA-N	186.320	2.887	0	50	AFAA	
CCCNCc1ccc(Cl)cc1	17744314	ZZDMTQUDHVPBHC-UHFFFAOYSA-N	183.682	2.840	0	50	AFAA	in-vitro
Fc1cc(Cl)c(F)cc1S	36533090	BLNYIJVOSLPOLA-UHFFFAOYSA-N	180.606	2.907	0	50	AFAA	
Nc1ccccc1Cc1ccccc1	2567972	DWOBGCPUQNFAFB-UHFFFAOYSA-N	183.254	2.860	0	50	AFAA	in-vitro
COc1ccc(S)cc1Cl	20522377	ITMCBTAXLFTDPQ-UHFFFAOYSA-N	174.652	2.637	0	50	AFAA	
CCc1c(F)cccc1F	113101715	BHSMRMCWSGHMKF-UHFFFAOYSA-N	142.148	2.527	0	50	AFAA	
Clc1cc(-c2ccccc2)ncn1	331216	RHTJKTOWBBKGNJ-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	in-vitro
Clc1ccc(C[C@H]2CCCN2)cc1	3732348	IQGVUZCAENHORR-LLVKDONJSA-N	195.693	2.635	0	50	AFAA	in-vitro
CC(C)(C)c1ccc2c(c1)[C@@H](O)CC2	19727084	ZFVNKELWXMPTGU-LBPRGKRZSA-N	190.286	2.964	0	50	AFAA	in-vitro
O=Cc1cncc(-c2ccccc2)c1	34577309	ACFVOZGSDCHVGJ-UHFFFAOYSA-N	183.210	2.561	0	50	AFAA	in-vitro
C1=C2CC[C@@H]3C=C4CC[C@@H]1[C@@H]4[C@H]23	71786600	MJIHERHSZFWSLY-FPQWWODTSA-N	158.244	2.919	0	50	AFAA	
Cc1cc(Cl)c(CN)c(Cl)c1	263623292	GGQYGFCOFFGTER-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CCCCSCCC	1640027	ZBRWJPVULTZZCE-UHFFFAOYSA-N	132.272	2.930	0	50	AFAA	
CC(C)(C)Oc1ccc(C=O)cc1	2168458	VWSFZYXXQDKXKQ-UHFFFAOYSA-N	178.231	2.676	0	50	AFAA	in-vitro
O=C(CC(F)(F)F)c1ccccc1	2566524	LBWMQVOHFPLVBY-UHFFFAOYSA-N	188.148	2.822	0	50	AFAA	in-vitro
Cc1cc2ccnc(Cl)c2[nH]1	34632730	XBELQASZFIGCOL-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=[N+]([O-])/C=C\c1cccc(Cl)c1	33363520	GXQRAWTWDNHGBS-PLNGDYQASA-N	183.594	2.587	0	50	AFAA	
Fc1ccc2oc(Cl)nc2c1	33420162	QFKHKBJLBBASAZ-UHFFFAOYSA-N	171.558	2.620	0	50	AFAA	in-vitro
Clc1cc(-c2ccncc2)ccn1	34081352	KFBDQGQDWTZZJR-UHFFFAOYSA-N	190.633	2.797	0	50	AFAA	
CC(C)Oc1ncccc1Cl	34449107	QFEQVJQATJJYFM-UHFFFAOYSA-N	171.627	2.522	0	50	AFAA	
Cc1cc2c(cc1Cl)C(=O)CC2	35075503	GZWOKGOZBZOPDC-UHFFFAOYSA-N	180.634	2.777	0	50	AFAA	
c1ccc2ncc(-c3ncc[nH]3)cc2c1	44068806	QEEBMNQIWWWIGD-UHFFFAOYSA-N	195.225	2.625	0	50	AFAA	in-vitro
Brc1cccc2ocnc12	66338840	WFIQVHAZXAORPG-UHFFFAOYSA-N	198.019	2.590	0	50	AFAA	in-vitro
CC(C)c1ccc(N=S=O)cc1	96032104	RVGAVHGTOXPJBX-UHFFFAOYSA-N	181.260	2.838	0	50	AFAA	
Cc1cccc(NC(=O)C(C)C)c1C	361773	FMFLHZDQFWZNCP-UHFFFAOYSA-N	191.274	2.898	0	50	AFAA	
Cc1ccc2c(c1)C(=O)CCS2	396788	BYWVVMGBFKFYMY-UHFFFAOYSA-N	178.256	2.674	0	50	AFAA	
O=CNc1ccccc1-c1ccccc1	400148	RRZDVIMOCJVZLI-UHFFFAOYSA-N	197.237	2.922	0	50	AFAA	
C1=CO[C@H](OCc2ccccc2)C=C1	409981	ARNNKCKVDWXMPT-GFCCVEGCSA-N	188.226	2.629	0	50	AFAA	
CCCCCC[C@@H](C)C(=O)N(C)C	71773320	RBJZHBGTIAOBSK-SNVBAGLBSA-N	185.311	2.681	0	50	AFAA	
C[Si](C)(C)[C@@]12CCCC[C@H]1O2	169828417	ZZMCMSCUGYSBFL-BDAKNGLRSA-N	170.328	2.575	0	50	AFAA	
Cc1cc(Cl)cc(CO)c1Cl	247876261	ABYWUGCPNBEIHJ-UHFFFAOYSA-N	191.057	2.794	0	50	AFAA	
CC[C@@H](O)c1ccc(Cl)cc1	394598	TXAWBKBMGZKBNN-SECBINFHSA-N	170.639	2.783	0	50	AFAA	in-vitro
Cc1ccc(S[C@@H](C)C(=O)O)cc1	572048	QZQJNDLCXSAWEN-QMMMGPOBSA-N	196.271	2.560	0	50	AFAA	in-vitro
CCCCc1ccc(CO)cc1	2539330	CIDZDYAPPNMBIY-UHFFFAOYSA-N	164.248	2.522	0	50	AFAA	
CC(C)[C@H](C)c1ccccn1	15781935	KPFHKZSPESVTDJ-VIFPVBQESA-N	149.237	2.841	0	50	AFAA	
Cc1cc(C(=O)O)cc(C)c1Cl	36532846	ZHHGJCFPDAJYTF-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	in-vitro
CCOC(=O)c1csc(Cl)c1	144267875	OUTKEMKTBAXWGW-UHFFFAOYSA-N	190.651	2.578	0	50	AFAA	
C[C@H]1C[C@@H](C)C[C@H](CC(=O)O)C1	252175989	SAPDLXARPDCUQI-BRPSZJMVSA-N	170.252	2.533	0	50	AFAA	
C[C@]1(F)CCCN(C2CCCC2)C1	336275371	JDAVFXYRNNGUES-NSHDSACASA-N	185.286	2.753	0	50	AFAA	
CC(=O)Nc1ccc(C(C)(C)C)cc1	76035	RMUYDDKCUZHVHY-UHFFFAOYSA-N	191.274	2.943	0	50	AFAA	
OC1(c2ccc(F)cc2)CCCCC1	393903	AQUBFIGZUKRAOL-UHFFFAOYSA-N	194.249	2.977	0	50	AFAA	
CCOC(=O)Nc1ccc(C)cc1	396622	RGLJNFKWUYDVBI-UHFFFAOYSA-N	179.219	2.563	0	50	AFAA	
Cc1ccc2cnccc2c1	16125159	PPEJLOXOMBAXES-UHFFFAOYSA-N	143.189	2.543	0	50	AFAA	in-vitro
CCc1nnc(NCC(C)(C)C)s1	170601688	IOWFYEDDIBTLSK-UHFFFAOYSA-N	199.323	2.559	0	50	AFAA	
C[C@@H]1C[C@@H]1[C@@H](C)NCc1ccccc1	307462491	JVXHKAJOUIRREW-WZRBSPASSA-N	189.302	2.821	0	50	AFAA	
CCCCC[C@H](O)[C@H](C)CC	2164175	SWZLKUVKOMLFMU-ZJUUUORDSA-N	158.285	2.974	0	50	AFAA	in-vitro
CCCOC(=O)Nc1ccccc1C	2171682	ILMOOFPGQXSRPI-UHFFFAOYSA-N	193.246	2.954	0	50	AFAA	
Cc1ccc(O)c2ccccc12	5831419	ZSUDUDXOEGHEJR-UHFFFAOYSA-N	158.200	2.854	0	50	AFAA	in-vitro
Nc1nc2c(Cl)cccc2s1	8615114	OEQQFQXMCPMEIH-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
Cc1ccccc1CNCC(C)C	13942039	ZUDMFQRHJLMGHH-UHFFFAOYSA-N	177.291	2.741	0	50	AFAA	in-vitro
CP(C)C(C)(C)C	59044524	ZBTYGZQHPMJJFS-UHFFFAOYSA-N	118.160	2.526	0	50	AFAA	
CCOc1ccc(Cl)cc1OC	163236065	MGVDVRPWXRFQQS-UHFFFAOYSA-N	186.638	2.747	0	50	AFAA	
[CH]1[CH][C]2C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C]2[CH]1	216514890	RVYBAPOIWHTZNC-YRRQLQLVSA-N	171.263	2.828	0	50	AFAA	
Cc1ccc(F)cc1Cl	164825	CSARJIQZOSVYHA-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	
CN(C1CCCC1)C1CCCC1	1574336	JNMBQGIZTCTCRT-UHFFFAOYSA-N	167.296	2.803	0	50	AFAA	
CC(C)(CO)c1ccccc1Cl	32007783	LZWCEHXIXLLQIT-UHFFFAOYSA-N	184.666	2.610	0	50	AFAA	in-vitro
COC1=N[C@@H](C)CC(C)=CC(C)=C1	257345441	FBZDVCCTGBKFOV-JTQLQIEISA-N	179.263	2.716	0	50	AFAA	
O=C(O)C1(c2ccccc2)CCCC1	62072	RHPCYZLXNNRRMB-UHFFFAOYSA-N	190.242	2.583	0	50	AFAA	in-vitro
CCC[C@H]1CCCCC1=O	2041184	OCJLPZCBZSCVCO-QMMMGPOBSA-N	140.226	2.546	0	50	AFAA	
Clc1nccc2ccsc12	2540587	HRHLEPHFARWKKU-UHFFFAOYSA-N	169.636	2.950	0	50	AFAA	in-vitro
C[C@@H](C(=O)O)c1ccc(Cl)cc1	5226774	YOZILQVNIWNPFP-ZCFIWIBFSA-N	184.622	2.528	0	50	AFAA	in-vitro
COc1cc(C)cc(Cl)c1	39338504	BQHGEYXFGBISCP-UHFFFAOYSA-N	156.612	2.657	0	50	AFAA	in-vitro
C=Cc1ccc(F)c(F)c1	59796738	VPKZWIGZODEBDP-UHFFFAOYSA-N	140.132	2.608	0	50	AFAA	
CC[C@](C)(O)CCc1ccccc1	1850730	AEJRTNBCFUOSEM-LBPRGKRZSA-N	178.275	2.780	0	50	AFAA	endogenous,in-man
CC(C)[C@](C)(CO)c1ccccc1	2143515	UZXCOGFSMVBBNZ-LBPRGKRZSA-N	178.275	2.593	0	50	AFAA	
Cc1c[nH]c2ccc(F)cc12	2384147	CSDHAGJNOQIBHZ-UHFFFAOYSA-N	149.168	2.615	0	50	AFAA	in-vitro
Fc1cc(C(F)(F)F)cnc1Cl	39340769	WZQQLMSKDLDZEL-UHFFFAOYSA-N	199.534	2.893	0	50	AFAA	
C[C]1[CH][C](C)[C](C)[C]1C	100075425	JBWHIJRNRDZWQG-UHFFFAOYSA-N	121.203	2.582	0	50	AFAA	
CCCOc1ncc(C)cc1Cl	150175912	BZTHPZBWRGKZPM-UHFFFAOYSA-N	185.654	2.832	0	50	AFAA	
CC(=O)c1sc(C(C)(C)C)cc1N	81840	RBLSJHKIPYUAAF-UHFFFAOYSA-N	197.303	2.830	0	50	AFAA	in-vitro
C1CC[C@H]2CCC[C@@H]2C1	1708017	BNRNAKTVFSZAFA-IUCAKERBSA-N	124.227	2.977	0	50	AFAA	in-vitro
Fc1cc(F)c(F)c(Cl)c1F	2539458	QLDHPPIOYFTGAJ-UHFFFAOYSA-N	184.519	2.896	0	50	AFAA	in-vitro
CC[C@H](C)CCCCCO	2559331	WWRGKAMABZHMCN-VIFPVBQESA-N	144.258	2.585	0	50	AFAA	biogenic,in-vitro
Nc1cccc(Cl)c1Cl	388504	BRPSAOUFIJSKOT-UHFFFAOYSA-N	162.019	2.576	0	50	AFAA	in-vitro
CSc1cccc(F)c1	2511053	SQXSNYMCORGWCE-UHFFFAOYSA-N	142.198	2.548	0	50	AFAA	in-vitro
Cc1ccc(C[C@@H]2CCCCN2)cc1	2582637	BIKBJZWBAXLSJF-ZDUSSCGKSA-N	189.302	2.680	0	50	AFAA	in-vitro
O=Cc1c(Cl)cc(O)cc1Cl	12359518	WWFRBIPLCLSKNH-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CCC12C[C@H]3C[C@@H](CC(N)(C3)C1)C2	100084079	OVQNSGBYKOJYBK-QYNFOATHSA-N	179.307	2.694	0	50	AFAA	in-vitro
Cc1ccc(NCC2(F)CC2)c(C)n1	307219799	OJFORVJMMYDGMS-UHFFFAOYSA-N	194.253	2.612	0	50	AFAA	
Cc1ccc(F)c(-c2c[nH]nc2C)c1	725271944	KQWTVCKXNAPIBJ-UHFFFAOYSA-N	190.221	2.833	0	50	AFAA	
Nc1cc(F)c(C(F)(F)F)c(F)c1	116711	YJWFKYOOAXZKQA-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
Cc1ccc(F)c(Cl)c1	389861	IKNQPNLSEBWZKX-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
CC[C@@H](C)NCc1ccc(OC)cc1	8325992	BFIFDYOBNXBOST-SNVBAGLBSA-N	193.290	2.583	0	50	AFAA	in-vitro
Cc1c(C=O)[nH]c2ccc(Cl)cc12	19088940	RXJKYRQUSPNHCJ-UHFFFAOYSA-N	193.633	2.942	0	50	AFAA	in-vitro
C[C@H]1Cc2cc(O)ccc2[C@H]1C	114386358	ABWSMLAWUHYFPX-YUMQZZPRSA-N	162.232	2.688	0	50	AFAA	
C[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CC1=O	141331531	VWFXPROOUAWFEE-NMUGVGKYSA-N	178.275	2.648	0	50	AFAA	
Clc1cc2c(Cl)ccnc2cn1	230569148	KBPWYDLHQXLSEY-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	in-vitro
O=C(O)c1ccc(F)c2ccccc12	62673	DEWIOKQDRWFLFW-UHFFFAOYSA-N	190.173	2.677	0	50	AFAA	in-vitro
Cc1c[nH]c2nc(Cl)ccc12	95644165	RIHKOAJIJRLNRS-UHFFFAOYSA-N	166.611	2.525	0	50	AFAA	in-vitro
O=S=Nc1ccc(F)cc1Cl	96032130	RYLIAAMXAGJKAZ-UHFFFAOYSA-N	191.614	2.507	0	50	AFAA	
CC(C)C(=O)OC1CCCCC1	394819	IYYXBWAISHVFEX-UHFFFAOYSA-N	170.252	2.518	0	50	AFAA	
Cc1n[nH]c(=S)n1C1CCCCC1	2619166	TVUFIKOJYIKYPF-UHFFFAOYSA-N	197.307	2.754	0	50	AFAA	in-vitro
Fc1cccc(F)c1CN1CCCC1	2897640	IOKIJFFBMNOMDC-UHFFFAOYSA-N	197.228	2.561	0	50	AFAA	
CC(C)Oc1ccc(Cl)nc1	83609999	LXKKOEVIWJUAQA-UHFFFAOYSA-N	171.627	2.522	0	50	AFAA	
CN[C@]1(C)C(C)(C)[C@H]2CC[C@@]1(C)C2	143822539	YLNWYGYPNTYJOU-ZMLRMANQSA-N	181.323	2.811	0	50	AFAA	
Cc1cc(N)cc(N2CCCCC2)c1	165753091	JULYEAPKBOSKOO-UHFFFAOYSA-N	190.290	2.568	0	50	AFAA	
O=C1c2ccccc2[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	216440044	YNXVRVCNNLPORR-RBJBARPLSA-N	196.249	2.789	0	50	AFAA	
CNCc1cc2ccccc2s1	64947	FKHVKIIMXLUFHI-UHFFFAOYSA-N	177.272	2.621	0	50	AFAA	in-vitro
Cc1ccc(-c2ncccc2O)cc1	251346	MFAQZCMCEFTNIJ-UHFFFAOYSA-N	185.226	2.763	0	50	AFAA	
Fc1cccc(C[C@@H]2CCCCN2)c1	32099154	IJYLFSLDAUJVGV-LBPRGKRZSA-N	193.265	2.510	0	50	AFAA	in-vitro
c1cc2cc(NC3CCC3)cnc2[nH]1	238053102	YXPAEKRJXPKCSB-UHFFFAOYSA-N	187.246	2.527	0	50	AFAA	
C[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1C	251826675	NDLNYVBNKQVKIM-IWSPIJDZSA-N	170.252	2.533	0	50	AFAA	
COc1ccc2c(OC)cccc2c1	160992	RBUFUWIWCCOVOS-UHFFFAOYSA-N	188.226	2.857	0	50	AFAA	in-vitro
Brc1ccc([C@@H]2CO2)cc1	2383015	NNINSLOEPXEZOZ-QMMMGPOBSA-N	199.047	2.520	0	50	AFAA	in-vitro
C[C@H](O)c1ccc(Cl)c(F)c1	15442468	CFEKSJQGYVLAET-YFKPBYRVSA-N	174.602	2.532	0	50	AFAA	
c1cnc2c(c1)NC1(CCCCC1)N2	19117254	OUKQLJBANRHVIM-UHFFFAOYSA-N	189.262	2.579	0	50	AFAA	
COc1c(C)cc(S)cc1C	26893253	QBWMTSFFLQROAE-UHFFFAOYSA-N	168.261	2.601	0	50	AFAA	
c1ccn(C2CCCCC2)c1	34183776	POWPPIRAMRAEHW-UHFFFAOYSA-N	149.237	2.993	0	50	AFAA	
Nc1c(F)ccc(Cl)c1Cl	38529641	WBHSLAUXVJCSBO-UHFFFAOYSA-N	180.009	2.715	0	50	AFAA	
C[C@H]1C[C@@H](C)Nc2ccccc21	70651399	XBRNQOFIQPGJDQ-DTWKUNHWSA-N	161.248	2.994	0	50	AFAA	
ClC1=CCCCC1	71624776	BUAKPITZELZWNI-UHFFFAOYSA-N	116.591	2.683	0	50	AFAA	in-vitro
Nc1cc(F)c(F)cc1C(F)(F)F	143031481	VMBANTPGXUQMLI-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	
CCC[C@H](C(=O)O)c1ccccc1C	394117	NIEFLWXANJNTRP-NSHDSACASA-N	192.258	2.963	0	50	AFAA	
CC[C@@H](C)COC(=O)CC(C)C	1849951	CYGPPWVXOWCHJB-SECBINFHSA-N	172.268	2.622	0	50	AFAA	endogenous,in-man
O=C(O)c1ccc(Cl)c2[nH]ccc12	44184838	FKMNAVDJNRMGHP-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	in-vitro
CC(C)(C)c1c(F)cc(O)cc1F	116278877	DMBJHRKFWWSSOC-UHFFFAOYSA-N	186.201	2.968	0	50	AFAA	in-vitro
Cc1oc(C(C)(C)C)cc1C=O	201248523	QTCBSIMAOCECDB-UHFFFAOYSA-N	166.220	2.698	0	50	AFAA	
CC(C)(C)[C@@H]1COC([C@H]2C=CCC2)=N1	1857524221	XBNJOZDIIKVFHB-UWVGGRQHSA-N	193.290	2.796	0	50	AFAA	
O=[N+]([O-])/C=C/[C@@H]1C[C@H]1c1ccccc1	575602115	ITYOUOTXHSCWHU-JNQBIPAQSA-N	189.214	2.581	0	50	AFAA	
CCC(=O)Nc1cccc(C)c1C	363540	YBGUAZYPHZLGJX-UHFFFAOYSA-N	177.247	2.652	0	50	AFAA	
CC[n+]1c(C)sc2ccc(F)cc21	451130	SXNYDTMZFYHLFU-UHFFFAOYSA-N	196.270	2.656	0	50	AFAA	
CC(C)(C)c1ccc(O)c(C=O)c1	1387078	ZVCQQLGWGRTXGC-UHFFFAOYSA-N	178.231	2.502	0	50	AFAA	in-vitro
CCC(=O)OC/C=C/c1ccccc1	1677790	KGDJMNKPBUNHGY-RMKNXTFCSA-N	190.242	2.653	0	50	AFAA	
OCc1ccccc1-c1cccs1	4200679	IUULMJAEIKVTKZ-UHFFFAOYSA-N	190.267	2.907	0	50	AFAA	in-vitro
C(=C/c1ccco1)\c1ccccn1	5162945	UQKAWCFMOSMMKN-VOTSOKGWSA-N	171.199	2.845	0	50	AFAA	
CC[C@H](C)NCc1ccc(F)cc1	5907922	ZDIMCFHGMAHYSX-VIFPVBQESA-N	181.254	2.714	0	50	AFAA	
c1ccc2c(c1)[nH]c1ccncc12	6117994	RDMFHRSPDKWERA-UHFFFAOYSA-N	168.199	2.716	0	50	AFAA	
Clc1cccc(N2CCCC2)c1	16124283	SYYZESGQAICJGW-UHFFFAOYSA-N	181.666	2.940	0	50	AFAA	in-vitro
N[C@@H](CC(F)(F)F)c1ccccc1	19414089	KBXXAXKUJGFVHY-QMMMGPOBSA-N	189.180	2.639	0	50	AFAA	in-vitro
CC[C@H](C)Oc1c(N)cccc1F	132647979	UWENSUIMDXZORE-ZETCQYMHSA-N	183.226	2.585	0	50	AFAA	
CCSc1ncccc1C	196906324	JWJGLYHUCXIPIZ-UHFFFAOYSA-N	153.250	2.502	0	50	AFAA	
Cc1cc(-c2c[nH]nc2C)ccc1F	725272151	MZUMZHJKLLKDOM-UHFFFAOYSA-N	190.221	2.833	0	50	AFAA	
O=Cc1ccc(Oc2ccccc2)nc1	158918	SOPOQXNWJNVZMI-UHFFFAOYSA-N	199.209	2.686	0	50	AFAA	in-vitro
Nc1c(Cl)cnc(Cl)c1Cl	19118438	YYJDUYUWQJWYNA-UHFFFAOYSA-N	197.452	2.624	0	50	AFAA	in-vitro
[C-]#[N+]c1cc(Cl)cc(OC)c1	95696940	TUGQADSTBKNMTR-UHFFFAOYSA-N	167.595	2.899	0	50	AFAA	
Nc1c(Cl)cc(F)c(Cl)c1F	263625265	YEOKETXBHUDSLO-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
CC(=O)Nc1ccc(C)c(Cl)c1	45792	IGLVCWPPISIXPR-UHFFFAOYSA-N	183.638	2.607	0	50	AFAA	biogenic
CC(C)(C)c1ccccc1C(=O)O	1556237	ZDFKSZDMHJHQHS-UHFFFAOYSA-N	178.231	2.682	0	50	AFAA	
CC[C@@H](C)CC[C@](C)(O)CC	1687047	NPHCXUPGMINOPP-NXEZZACHSA-N	158.285	2.974	0	50	AFAA	
Oc1ccccc1Cc1ccccc1	3861099	CDMGNVWZXRKJNS-UHFFFAOYSA-N	184.238	2.983	0	50	AFAA	
CC(C)(N)c1cccc(Cl)c1	11884393	RJFOLCUYDLFKFW-UHFFFAOYSA-N	169.655	2.534	0	50	AFAA	
CCOc1ccccc1-n1cccc1	1519706	NGBQYWDILQCEHS-UHFFFAOYSA-N	187.242	2.876	0	50	AFAA	in-vitro
CCC(=O)c1ccc(C)cc1	1587635	PATYHUUYADUHQS-UHFFFAOYSA-N	148.205	2.588	0	50	AFAA	in-vitro
FC1(F)C(Cl)=C(Cl)C1(F)F	2566218	KAHIKRWJVIBASP-UHFFFAOYSA-N	194.942	2.960	0	50	AFAA	in-vitro
CC[C@H](C)c1ccccn1	13209137	YRVJJJKVAKFOJV-QMMMGPOBSA-N	135.210	2.595	0	50	AFAA	
O=Cc1cc2sccc2nc1Cl	68590704	GDIOFTQASMYKFB-UHFFFAOYSA-N	197.646	2.762	0	50	AFAA	in-vitro
CC(C)Cc1ccccc1	1615327	KXUHSQYYJYAXGZ-UHFFFAOYSA-N	134.222	2.885	0	50	AFAA	in-vitro
Cc1ccc(-n2cccc2C=O)c(C)c1	2582724	WCMVMLPVTPNACV-UHFFFAOYSA-N	199.253	2.907	0	50	AFAA	in-vitro
CC(C)C[C@H]1OC(=O)C2=CCCC[C@@H]21	5759854	CTMNHOOSFSITGN-GXSJLCMTSA-N	194.274	2.684	0	50	AFAA	
CN[C@H](c1ccccc1)C(F)(F)F	35464903	PARXLQDTVSGAAM-MRVPVSSYSA-N	189.180	2.509	0	50	AFAA	in-vitro
Oc1c(Cl)ncc2ccccc12	71257327	HLMAYSDUIAOBQE-UHFFFAOYSA-N	179.606	2.594	0	50	AFAA	in-vitro
CC[C@H](C)C[C@H](CC)OC(C)=O	44075694	KCEXFYWUSJAMSL-WPRPVWTQSA-N	172.268	2.764	0	50	AFAA	in-vitro
CC(C)CC(=O)c1cccc(O)c1	49805429	DDWZSCDKXYUCMN-UHFFFAOYSA-N	178.231	2.621	0	50	AFAA	
CC(C)(C)[C@H]1CCC[C@H](F)C1=O	536955306	OQEGARGUPCTSRF-YUMQZZPRSA-N	172.243	2.740	0	50	AFAA	
O=Cc1ccnc2c(Cl)cccc12	1526884	IFKQRGWKODOCAS-UHFFFAOYSA-N	191.617	2.701	0	50	AFAA	
CC(C)(C)C1CCC(N)CC1	1604050	BGNLXETYTAAURD-UHFFFAOYSA-N	155.285	2.550	0	50	AFAA	in-vitro
C[C@]12C=C[C@]1(C)CCC2	71785512	NGOCDHGOXBABES-IUCAKERBSA-N	122.211	2.753	0	50	AFAA	
Cc1cc(N)cc(C(F)(F)F)c1C	147485103	PBGMSCAGPWRIJS-UHFFFAOYSA-N	189.180	2.904	0	50	AFAA	
Cc1cc(C(=O)O)cc(C(F)F)c1	1772772963	AZWQBDPRQYPBQO-UHFFFAOYSA-N	186.157	2.631	0	50	AFAA	
CC(C)[C@@H](C(=O)O)c1ccc(F)cc1	2574365	YBQLHBYGMUXCEW-SNVBAGLBSA-N	196.221	2.650	0	50	AFAA	in-vitro
CC(C)C[C@H]1OC(=O)C2=CCCC[C@H]21	5759853	CTMNHOOSFSITGN-MWLCHTKSSA-N	194.274	2.684	0	50	AFAA	
CC1(C)CCNc2c(F)cccc21	95917727	BGBLEQYVGGLHRH-UHFFFAOYSA-N	179.238	2.919	0	50	AFAA	
CCC[C@H]1CCC(=O)C[C@@H]1SC	725362232	QWXPURLWLKHBFE-WPRPVWTQSA-N	186.320	2.887	0	50	AFAA	
C/C=C/C(=O)Nc1cccc(C)c1C	1751224	CGQFIMBARVGTQW-GQCTYLIASA-N	189.258	2.818	0	50	AFAA	
C=CC(=O)OCCCCCC(C)C	2571995	DXPPIEDUBFUSEZ-UHFFFAOYSA-N	184.279	2.932	0	50	AFAA	
Fc1ccc(C[C@H]2CCCCN2)cc1	3734628	KUKWYHPWSGHNAN-GFCCVEGCSA-N	193.265	2.510	0	50	AFAA	in-vitro
CO[C@@H]1CCC[C@H]2CCCCC(=O)[C@@H]21	5248457	DIARQWOFHWSOPI-YUSALJHKSA-N	196.290	2.561	0	50	AFAA	
CCCCOc1cccc([C@H](C)N)c1	13330587	ZCRMOCHTRUKNAJ-JTQLQIEISA-N	193.290	2.885	0	50	AFAA	
Cc1ccnc(Cl)c1Cl	21981778	LJRXSWAYTGAJHV-UHFFFAOYSA-N	162.019	2.697	0	50	AFAA	in-vitro
Cc1ccc(-c2ncco2)cc1	39215764	WHELBNUVILHIHT-UHFFFAOYSA-N	159.188	2.650	0	50	AFAA	in-vitro
c1ccc([C@@H]2CN[C@@H]3CCC[C@H]32)cc1	225501972	ANUWJZVDTUHQRB-RWMBFGLXSA-N	187.286	2.542	0	50	AFAA	in-vitro
CC[C@H](O)[C@@H](CC)c1ccccc1	1670072	ULPQLWRDYRDMRS-RYUDHWBXSA-N	178.275	2.951	0	50	AFAA	
CC(=O)OCCC1CCCCC1	2016091	NOTFZGFABLVTIG-UHFFFAOYSA-N	170.252	2.520	0	50	AFAA	endogenous,in-man
O=c1cc(C(F)F)oc(C(F)F)c1	43463517	BWIYIIBQPCMSQU-UHFFFAOYSA-N	196.099	2.515	0	50	AFAA	in-vitro
[C-]#[N+]c1ccc(OC)c(Cl)c1	100000361	UUHMPQKKAHKFLE-UHFFFAOYSA-N	167.595	2.899	0	50	AFAA	in-vitro
Cc1ccc(Cl)c(F)c1F	145390125	GQFBXLHLFPEINS-UHFFFAOYSA-N	162.566	2.927	0	50	AFAA	
CC[C@@H]1CNC[C@H]1c1ccc(C)cc1	536952537	DVYUGCNZOPEKDU-DGCLKSJQSA-N	189.302	2.708	0	50	AFAA	
Cc1ccc2[nH]c(C)cc2c1	1494938	ZFLFWZRPMDXJCW-UHFFFAOYSA-N	145.205	2.785	0	50	AFAA	in-vitro
Clc1cc2cn[nH]c2cc1Cl	4430612	MCHJBZZQBWIBOK-UHFFFAOYSA-N	187.029	2.870	0	50	AFAA	in-vitro
Cc1c(Cl)cc(CN)cc1Cl	202459147	YZOPMUKZUCONSJ-UHFFFAOYSA-N	190.073	2.761	0	50	AFAA	
CCc1nc(Cl)cc(C2CCC2)n1	642883446	XSIUESIBHIMCNR-UHFFFAOYSA-N	196.681	2.960	0	50	AFAA	
Clc1ccc2nccn2c1Cl	675051742	BFLWWSYSTGEOMT-UHFFFAOYSA-N	187.029	2.641	0	50	AFAA	
C[C@H]1CCC(=O)C[C@H]1OC1CCCC1	725358975	ATBYCVALJILEOW-JOYOIKCWSA-N	196.290	2.703	0	50	AFAA	
Cc1cc(C)c2ccccc2n1	1691032	ZTNANFDSJRRZRJ-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	in-vitro
Cc1ccc2ccccc2c1C(=O)O	1995294	ZSPDYGICHBLYSD-UHFFFAOYSA-N	186.210	2.846	0	50	AFAA	in-vitro
CCc1ccc([C@H]2CCCN2)cc1	3732375	IBPIAQWYWUWFPS-GFCCVEGCSA-N	175.275	2.674	0	50	AFAA	
CC1(C)C(=O)C(C)(C)c2ccccc21	5456530	KBFUPRLHCWUTGK-UHFFFAOYSA-N	188.270	2.825	0	50	AFAA	
Nc1ccc2nc(Cl)sc2c1	26894786	YPTWPDOGEAHMOR-UHFFFAOYSA-N	184.651	2.532	0	50	AFAA	in-vitro
COC(=O)c1ccc2oc(C)cc2c1	34925450	JRCRSXNCAUQMOU-UHFFFAOYSA-N	190.198	2.528	0	50	AFAA	in-vitro
CC[C@@H]1CCC(=O)[C@@H](C(=O)C(C)C)C1	112750717	GJVBIVPYTHUMRU-ZJUUUORDSA-N	196.290	2.607	0	50	AFAA	
CCC(C)(C)O[C@H]1CC(=O)CC[C@@H]1C	725361213	LIQKYDCENZNULN-ONGXEEELSA-N	198.306	2.949	0	50	AFAA	
CC1(C)CCC(=O)c2ccccc21	4776243	NHDVZOXPHYFANX-UHFFFAOYSA-N	174.243	2.941	0	50	AFAA	in-vitro
Cc1ccc2c(c1)N[C@@H](C)CC2	30834284	XIFZARBGEUHEHW-VIFPVBQESA-N	161.248	2.742	0	50	AFAA	
CC1=CC[C@H]2[C@@H]1C(=O)CC2(C)C	71786138	HEXNBUQTFRBAPR-WCBMZHEXSA-N	164.248	2.568	0	50	AFAA	
Fc1ccc(-n2cc(Cl)cn2)cc1	214861777	YBFZCJGEGIDJEI-UHFFFAOYSA-N	196.612	2.665	0	50	AFAA	
CCC[C@H](C)c1ccc(C(N)=O)cc1	393433	XQKYHGCVQBOLLW-VIFPVBQESA-N	191.274	2.689	0	50	AFAA	
CC(C)(C)Oc1ccc(O)cc1	2578097	CIICLJLSRUHUBY-UHFFFAOYSA-N	166.220	2.570	0	50	AFAA	in-vitro
CC[C@H](C)c1ccc(N)cc1	4520857	NVVVQTNTLIAISI-QMMMGPOBSA-N	149.237	2.782	0	50	AFAA	
CC[C@H]1C[C@@H](c2ccncc2)CCO1	8701020	XFKNUDOLYQZEJN-RYUDHWBXSA-N	191.274	2.754	0	50	AFAA	
Clc1ccc2c(Cl)ccnc2n1	34594979	UXTNCJSJGKRLSV-UHFFFAOYSA-N	199.040	2.937	0	50	AFAA	
CC(=O)n1ccc2ccc(Cl)cc21	34751741	RNOAGEFMMQXFBZ-UHFFFAOYSA-N	193.633	2.955	0	50	AFAA	
COc1cc(S)ccc1Cl	39215948	AXGCKAXNQUIPER-UHFFFAOYSA-N	174.652	2.637	0	50	AFAA	
C[C@@H]1CC[C@@]23CC=C[C@]2(C)C(=O)C[C@@H]13	71786204	GSMMVUKPKDFIOA-LYIQGSDWSA-N	190.286	2.958	0	50	AFAA	
CC(C)c1ccnc(C(C)C)c1N	144487803	UHPZLGUFXBSUFR-UHFFFAOYSA-N	178.279	2.911	0	50	AFAA	
c1ccc(CNC2CCCCC2)nc1	293134	KUBDCHSZNMFKFV-UHFFFAOYSA-N	190.290	2.504	0	50	AFAA	in-vitro
Cc1cccc(-n2cccc2C=O)c1	1527087	RALCOJSRRRTXKX-UHFFFAOYSA-N	185.226	2.598	0	50	AFAA	in-vitro
CC(C)CSC(C)C	1606257	NAPBMSIZYSDRMH-UHFFFAOYSA-N	132.272	2.784	0	50	AFAA	
c1cc2ccsc2s1	6119222	YHBTXTFFTYXOFV-UHFFFAOYSA-N	140.232	2.963	0	50	AFAA	endogenous,in-man
Cc1ccccc1C[C@@H]1CCCNC1	32099135	PKKKUNQUYXLKBK-LBPRGKRZSA-N	189.302	2.537	0	50	AFAA	in-vitro
CC(=O)c1c[nH]c2cc(F)ccc12	34977567	UZFSNUWTPYUTNB-UHFFFAOYSA-N	177.178	2.510	0	50	AFAA	in-vitro
C[C@@H]1CNc2ccc(Cl)cc2O1	84767895	MNCYCJSKIJWGKE-ZCFIWIBFSA-N	183.638	2.533	0	50	AFAA	
c1cc2c([nH]1)CCC[C@@H]2NC1CCC1	306420203	XAYNYTIPWPILBS-LBPRGKRZSA-N	190.290	2.534	0	50	AFAA	
FC(F)(F)c1cccc(S)c1	152953	SCURCOWZQJIUGR-UHFFFAOYSA-N	178.178	2.994	0	50	AFAA	in-vitro
Cc1c(C)c(C=O)c(C)c(C)c1C=O	270914	PWVFZPCOVWTNCN-UHFFFAOYSA-N	190.242	2.545	0	50	AFAA	
COC(=O)c1ccc(C(C)C)cc1	1570874	IPIVTJSCIHXKOE-UHFFFAOYSA-N	178.231	2.597	0	50	AFAA	in-vitro
COc1cccc(-c2cccnc2)c1	6713769	HLBOAQSKBNNHMW-UHFFFAOYSA-N	185.226	2.757	0	50	AFAA	
CC[C@@H](C)NCc1ccccc1C	8326036	GBGHSGWPPGNEAQ-LLVKDONJSA-N	177.291	2.883	0	50	AFAA	in-vitro
CC[C@@]1(C)CC(=O)c2ccccc2O1	12649833	AHDRYPLIXFKNSA-LBPRGKRZSA-N	190.242	2.821	0	50	AFAA	in-vitro
CCCCC[C@@H](C)NC(C)C	20085524	GORHWOUACWIXSD-SNVBAGLBSA-N	157.301	2.953	0	50	AFAA	
Cc1cc(C)c2cccnc2c1O	235897	UKWMNFHGYXRSFQ-UHFFFAOYSA-N	173.215	2.557	0	50	AFAA	in-vitro
Cc1cccc(C(C)(C)C)c1N	2242975	GWIUAENVORNODL-UHFFFAOYSA-N	163.264	2.875	0	50	AFAA	in-vitro
O=Cc1ccccc1OC1CCCC1	2798589	QFTDHKYNVLTLPG-UHFFFAOYSA-N	190.242	2.821	0	50	AFAA	in-vitro
Cc1cc(C2CCCCC2)oc(=O)c1	77050238	GPKRKAFTZYODFF-UHFFFAOYSA-N	192.258	2.996	0	50	AFAA	in-vitro
C[C@]12CC3(N)CC(F)(C1)C[C@@](C)(C3)C2	201422057	DEGKLCGLBWKDNP-ZYANWLCNSA-N	197.297	2.786	0	50	AFAA	
Fc1ccc(C(F)(F)F)nc1S	238626963	OQTNMRPCEYXSDS-UHFFFAOYSA-N	197.156	2.528	0	50	AFAA	
FC(F)c1nc(Cl)cc(Cl)n1	307699523	KHLZCSAFJCIVRL-UHFFFAOYSA-N	198.987	2.721	0	50	AFAA	
CC[C@@H](C)[C@H]1CCCCC1=O	1577442	RQXTZKGDMNIWJF-RKDXNWHRSA-N	154.253	2.792	0	50	AFAA	endogenous,in-man
c1ccc2sccc2c1	1679161	FCEHBMOGCRZNNI-UHFFFAOYSA-N	134.203	2.901	0	50	AFAA	in-vitro
CC(=O)c1c(C)cccc1C	2038864	DDXBCZCBZGPSHD-UHFFFAOYSA-N	148.205	2.506	0	50	AFAA	in-vitro
Nc1cc(C(F)(F)F)c(F)cc1F	2382323	FFQALBCXGPYQGT-UHFFFAOYSA-N	197.106	2.566	0	50	AFAA	in-vitro
Cc1ccc(-c2ccc(C=O)cn2)cc1	2527557	ZSVVMWZYAQKWKG-UHFFFAOYSA-N	197.237	2.870	0	50	AFAA	
c1ccc2c(N3CCCC3)nccc2c1	8382090	YKELZPZUGDHBDU-UHFFFAOYSA-N	198.269	2.835	0	50	AFAA	
CCCN[C@@H]1CCC[C@@H](C)C1	10473490	XCSDZAOBQAHRBV-NXEZZACHSA-N	155.285	2.565	0	50	AFAA	in-vitro
Fc1cccc(S)c1Cl	36533086	VQPGLDBLAJVZOE-UHFFFAOYSA-N	162.616	2.768	0	50	AFAA	
O[C@@]1(c2ccccc2)C[C@H]2CC[C@H]1C2	100967064	UDDFVZBWCXTBMR-WCFLWFBJSA-N	188.270	2.694	0	50	AFAA	
O=Cc1cc2cscc2s1	222386478	WXFAFCRRQQFVQU-UHFFFAOYSA-N	168.242	2.775	0	50	AFAA	
Fc1ccc(Br)cc1	402617	AITNMTXHTIIIBB-UHFFFAOYSA-N	175.000	2.588	0	50	AFAA	in-vitro
CC1=CC[C@@H]2[C@H](C1)C2(C)C	967794	BQOFWKZOCNGFEC-BDAKNGLRSA-N	136.238	2.999	0	50	AFAA	endogenous,in-man
C[C@H](O)c1ccc(F)cc1Cl	2541337	UVTJHIWKGYOZFO-YFKPBYRVSA-N	174.602	2.532	0	50	AFAA	in-vitro
CNc1cccc(Cl)c1C	16124242	XAEPSTFCZJTYLE-UHFFFAOYSA-N	155.628	2.690	0	50	AFAA	in-vitro
CC/C=C\CCO[C@H](C)OCC	33841953	PAEBAEDUARAOSG-JYESYGNLSA-N	172.268	2.742	0	50	AFAA	in-vitro
CC1(C)CNc2cc(Cl)ccc2O1	36220515	MJQQQMHDPDCNLG-UHFFFAOYSA-N	197.665	2.923	0	50	AFAA	
C[C@H]1CCCC[C@H]1C	40135784	KVZJLSYJROEPSQ-OCAPTIKFSA-N	112.216	2.833	0	50	AFAA	biogenic,in-vitro
CC1(C)CC[C@@]2(C)CCC(=O)[C@@H]12	71786108	VFRXUHGKZGDITM-GXSJLCMTSA-N	166.264	2.792	0	50	AFAA	
C[C@@H]1CC(=O)c2cc(Cl)ccc2N1	401181	RGCKLWIJZOSAAP-ZCFIWIBFSA-N	195.649	2.727	0	50	AFAA	
C1=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1	231200664	HANKSFAYJLDDKP-AATLWQCWSA-N	134.222	2.609	0	50	AFAA	
Cc1cc(F)cc(F)c1S	238528398	SCCHEHGYJULPOY-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
CCN(CC)c1ccccc1C	1648193	YQYUUNRAPYPAPC-UHFFFAOYSA-N	163.264	2.841	0	50	AFAA	
C[C@@H](N)c1cccc(C(F)(F)F)c1	2598071	ODZXRBRYQGYVJY-ZCFIWIBFSA-N	189.180	2.725	0	50	AFAA	in-vitro
c1ccc(COc2cccnc2)cc1	12365458	LLWFWIZOFFLRKC-UHFFFAOYSA-N	185.226	2.661	0	50	AFAA	
O=Cc1c(Cl)ccc(Cl)c1F	38529754	ZYBCMWVCTUCCQP-UHFFFAOYSA-N	193.004	2.945	0	50	AFAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCCCCC[C@H]21	1772716987	KOPVEPGHJHGVKF-OPRDCNLKSA-N	182.263	2.678	0	50	AFAA	
Cn1c(=S)oc2ccccc21	66118	VMOIPIVQHVFUFO-UHFFFAOYSA-N	165.217	2.501	0	50	AFAA	in-vitro
CC(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	4578273	XKCLIPLFEJSOAT-QJPTWQEYSA-N	196.290	2.908	0	50	AFAA	
Nc1c(Cl)cc(F)c(F)c1Cl	263624714	SVWJCKJYCMEBDA-UHFFFAOYSA-N	197.999	2.854	0	50	AFAA	
Fc1ccc(CNC2CCCC2)cc1	359892	AZUJIJXHVNXASI-UHFFFAOYSA-N	193.265	2.858	0	50	AFAA	
CC/C=C(\C)CC	1699398	FHHSSXNRVNXTBG-VOTSOKGWSA-N	98.189	2.753	0	50	AFAA	
c1ccc2oc([C@H]3CCCN3)cc2c1	3732484	VIZJJXVNOAMZKE-SNVBAGLBSA-N	187.242	2.857	0	50	AFAA	
C[C@@H]1CNc2ccccc2S1	32917608	QZSCUJZRZIIVBM-SSDOTTSWSA-N	165.261	2.593	0	50	AFAA	in-vitro
COC1=NC(C)=CC=CC[C@H]1C	45027745	ZJAIDEXXPHUMRM-MRVPVSSYSA-N	165.236	2.531	0	50	AFAA	
BrC1=CCCCC1	63363105	QBUMXSSCYUMVAW-UHFFFAOYSA-N	161.042	2.839	0	50	AFAA	in-vitro
CSc1nc(Cl)ncc1Cl	86622348	KVNQTSPPLQWYSO-UHFFFAOYSA-N	195.074	2.505	0	50	AFAA	
Cc1ccccc1[Si](C)(C)C	169818710	CSXYTJWMWQVUIE-UHFFFAOYSA-N	164.324	2.540	0	50	AFAA	
CCO[C@H](C)[C@@H]1[C@H]2CCCC[C@H]21	253380833	BVDKOMJJPOGPBC-ZNSHCXBVSA-N	168.280	2.848	0	50	AFAA	
Fc1ccc(OC(F)F)cc1S	263625058	WJDCKQOAPMQOFS-UHFFFAOYSA-N	194.177	2.716	0	50	AFAA	
COc1ccc(C)c2sc(C)nc12	1514194	GUEHFWNESJJRSP-UHFFFAOYSA-N	193.271	2.922	0	50	AFAA	
CCN(CC)c1cccc(C)c1	1626902	CIPVVROJHKLHJI-UHFFFAOYSA-N	163.264	2.841	0	50	AFAA	
Fc1ccc2nc(S)sc2c1	4243136	XDZVUKOOUHIRKY-UHFFFAOYSA-N	185.248	2.724	0	50	AFAA	in-vitro
O=C(O)c1cc2cccc(F)c2s1	8730027	SIZCXIFQEFCFIU-UHFFFAOYSA-N	196.202	2.739	0	50	AFAA	in-vitro
Cc1ccc2cccc(F)c2n1	28580475	HJHYMLQMBHHNRJ-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
Cc1cc(F)cc2cccnc12	38537496	MKRNDEDVTKRERI-UHFFFAOYSA-N	161.179	2.682	0	50	AFAA	in-vitro
c1ccc(COc2nccs2)cc1	59442861	BIRGVLSJJBNEGP-UHFFFAOYSA-N	191.255	2.722	0	50	AFAA	
CCc1c[nH]c2nccc(Cl)c12	203697962	YMTVKRAEELHBIO-UHFFFAOYSA-N	180.638	2.779	0	50	AFAA	
CCOC(=O)[C@@H]1[C@@H]2C=CCCCC[C@@H]21	216344706	KLGKNWAEEGYELT-OUAUKWLOSA-N	194.274	2.542	0	50	AFAA	
O=Cc1cc2cccc3c2c(n1)CCC3	1875389994	DUUJZCCCOVWIJB-UHFFFAOYSA-N	197.237	2.536	0	50	AFAA	
Cc1c(Cl)nnc(Cl)c1Cl	117880183	QPPLWSNWVXXBMT-UHFFFAOYSA-N	197.452	2.745	0	50	AFAA	
Clc1ccc(-n2ccnc2)cc1	156200	BARLRKAYTDVUIS-UHFFFAOYSA-N	178.622	2.526	0	50	AFAA	in-vitro
CCC[C@@H]1OC[C@H](c2ccccc2)O1	402195	GJBBUZWNMDTQNB-VXGBXAGGSA-N	192.258	2.901	0	50	AFAA	
Cc1cnc2ccccc2c1C	967168	QOSYOGXDDHFINM-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	
Cn1c(Cl)cc2ccccc21	39216778	QLATXALTCNYKEO-UHFFFAOYSA-N	165.623	2.832	0	50	AFAA	
c1coc(-c2nccn2C2CCC2)c1	1875250396	VGMOSJJWUHTYBA-UHFFFAOYSA-N	188.230	2.868	0	50	AFAA	
CSCCCCCSC	1615603	AHJYQSDQHJYGCW-UHFFFAOYSA-N	164.339	2.883	0	50	AFAA	
Cc1cc(C)c2ncccc2c1	13208828	RLZSSWLXBLSQKI-UHFFFAOYSA-N	157.216	2.852	0	50	AFAA	in-vitro
Cc1c(C=O)[nH]c2c(C)cccc12	13479953	KFMJRJKKDWLVBF-UHFFFAOYSA-N	173.215	2.597	0	50	AFAA	in-vitro
C[C@@H]1CCCCC1(F)F	66324278	CDGCGIDIKQPXSQ-ZCFIWIBFSA-N	134.169	2.832	0	50	AFAA	
CCOc1cc(Cl)nc(Cl)c1	71254816	OYUWCAQLQJVPMJ-UHFFFAOYSA-N	192.045	2.787	0	50	AFAA	in-vitro
C/C=C/C[C@@H](C)CC	83312473	VIHUHUGDEZCPDK-JQTRYQTASA-N	112.216	2.999	0	50	AFAA	in-vitro
[C-]#[N+]c1ccc(C)c(C)c1	100000336	CSFGGXRZRGFBCJ-UHFFFAOYSA-N	131.178	2.854	0	50	AFAA	in-vitro
CC[C@H](C)O[C@H]1CC(=O)CC[C@@H]1C	725360313	HIFTYMKYMVALPT-QXEWZRGKSA-N	184.279	2.559	0	50	AFAA	
CC(=O)OC(C)(C)Cc1ccccc1	410076	FLUWAIIVLCVEKF-UHFFFAOYSA-N	192.258	2.571	0	50	AFAA	endogenous,in-man
Cc1ccc(Cl)c(C(=O)O)c1C	1602044	UFNGKBNVEUVMPQ-UHFFFAOYSA-N	184.622	2.655	0	50	AFAA	
Cc1ccccc1Cl	1648221	IBSQPLPBRSHTTG-UHFFFAOYSA-N	126.586	2.648	0	50	AFAA	in-vitro
CC[C@@H]1CCCC[C@]1(O)CC	1691025	FHPIIUUMMWHNFC-NXEZZACHSA-N	156.269	2.728	0	50	AFAA	
Cc1ccc(Cl)cc1F	2242590	MKFCYQTVSDCXAQ-UHFFFAOYSA-N	144.576	2.788	0	50	AFAA	in-vitro
CC[C@H](C)Oc1ccccc1C=O	5656408	NHIGQSREBZKSAJ-VIFPVBQESA-N	178.231	2.676	0	50	AFAA	in-vitro
O=Cc1cc(Cl)cc(Cl)c1O	12358918	FABVMBDCVAJXMB-UHFFFAOYSA-N	191.013	2.512	0	50	AFAA	in-vitro
CCOC(=O)C1=C[C@@H](C(C)C)CC1	34408355	UNZDJDZBIPINLI-VIFPVBQESA-N	182.263	2.542	0	50	AFAA	
C1=CCCCCC1	54962118	ZXIJMRYMVAMXQP-UHFFFAOYSA-N	96.173	2.507	0	50	AFAA	in-vitro
C[C@@H]1CCC[C@H](Nc2cnc[nH]2)[C@@H]1C	252536415	IMZVADIYFSRRNX-BBBLOLIVSA-N	193.294	2.646	0	50	AFAA	
CC1(C)[C@@H](c2ccccc2)CC=[N+]1[O-]	2381591	MUXKTUGSCKJXKI-LLVKDONJSA-N	189.258	2.534	0	50	AFAA	
FC(F)(Cl)C(F)(F)Cl	8214542	DDMOUSALMHHKOS-UHFFFAOYSA-N	170.920	2.650	0	50	AFAA	world
Cc1cc(N)c2ccc(Cl)cc2n1	32099427	YYUQXDHWGQINPE-UHFFFAOYSA-N	192.649	2.779	0	50	AFAA	in-vitro
Oc1cccc2cc(F)ccc12	71256901	OKENUCKFNDSQJT-UHFFFAOYSA-N	162.163	2.685	0	50	AFAA	in-vitro
CC[C@@H](C(=O)O)c1ccccc1C	394114	NLFAKPCNQNYINV-SECBINFHSA-N	178.231	2.573	0	50	AFAA	
Fc1c(F)c(F)c(F)c(F)c1F	1583743	ZQBFAOFFOQMSGJ-UHFFFAOYSA-N	186.054	2.521	0	50	AFAA	in-vitro
CCc1cccc(C(C)C)c1N	2165081	OTZUSNPBNWUXCQ-UHFFFAOYSA-N	163.264	2.955	0	50	AFAA	
CCCC[C@H](O)Cc1ccccc1	2168956	JIYIWMCPWCFVCA-LBPRGKRZSA-N	178.275	2.780	0	50	AFAA	
CCCC[C@@H]1CCCC1=O	3107551	ZAQYRXDJFINJJE-MRVPVSSYSA-N	140.226	2.546	0	50	AFAA	
COc1ccc2nc(C)ccc2c1	157422	NAGJQQFMJKMXJQ-UHFFFAOYSA-N	173.215	2.552	0	50	AFAA	in-vitro
CCC(=O)Nc1ccccc1Cl	409519	VCVUMBWLSGNGFA-UHFFFAOYSA-N	183.638	2.689	0	50	AFAA	
O[C@@H]1CCCC[C@@H]1c1cccs1	4779411	QDCBNZGPGVRJIS-DTWKUNHWSA-N	182.288	2.767	0	50	AFAA	
Nc1cc(Cl)ccc1-n1cccc1	37483998	BSNLODLNAJXRMB-UHFFFAOYSA-N	192.649	2.713	0	50	AFAA	
C[C@@H]1CC[C@@H]2[C@H]1C(=O)CC2(C)C	39259893	DPIJOIKBXRGPTR-MRTMQBJTSA-N	166.264	2.648	0	50	AFAA	
CC(=O)c1cccc2ncc(F)cc12	498047698	MVFONEVKANNPSU-UHFFFAOYSA-N	189.189	2.577	0	50	AFAA	
CC(=O)Oc1ccc2ccccc2c1	388670	RJNPPEUAJCEUPV-UHFFFAOYSA-N	186.210	2.765	0	50	AFAA	in-vitro
CC[C@@H](C)C(C)C	1602837	WGECXQBGLLYSFP-SSDOTTSWSA-N	100.205	2.689	0	50	AFAA	
COc1ccc(C(F)(F)F)cc1	2243317	CFIPQRIPCRRISV-UHFFFAOYSA-N	176.137	2.714	0	50	AFAA	in-vitro
Cc1ccccc1-n1ccc(C=O)c1	2545049	AYIOJFAHPBZXQU-UHFFFAOYSA-N	185.226	2.598	0	50	AFAA	in-vitro
COc1c(F)ccc(Cl)c1F	2574946	DYTKOWZSDUEQBQ-UHFFFAOYSA-N	178.565	2.627	0	50	AFAA	in-vitro
Nc1ccc(Cl)c(C(F)(F)F)c1	154725	ASPDJZINBYYZRU-UHFFFAOYSA-N	195.571	2.941	0	50	AFAA	in-vitro
CCCc1cc(C(=O)O)sc1C	3887911	BFGCRQYVYZJGHL-UHFFFAOYSA-N	184.260	2.707	0	50	AFAA	in-vitro
CC(C)(C)[C@@H](O)Cc1ccccc1	4794984	PDQJOXWPESMTAG-NSHDSACASA-N	178.275	2.636	0	50	AFAA	in-vitro
O=Cc1cccc(-c2ccsc2)n1	25756932	UPRCKKVQTPHFKG-UHFFFAOYSA-N	189.239	2.623	0	50	AFAA	
CC(C)C(=O)c1ccc(N(C)C)cc1	33487607	PCCMMAUTWSOKRJ-UHFFFAOYSA-N	191.274	2.591	0	50	AFAA	
Oc1ccc(SCC2CC2)cc1	38078765	NHLMGZCDJPJOLA-UHFFFAOYSA-N	180.272	2.894	0	50	AFAA	
Clc1ccnn1C1CCCC1	137312369	ZPIXVEQCGSWFEL-UHFFFAOYSA-N	170.643	2.652	0	50	AFAA	
O=Cc1c[nH]c2c(F)c(Cl)ccc12	147303844	HVUDTQDOEZEEQL-UHFFFAOYSA-N	197.596	2.773	0	50	AFAA	
c1ccc(-c2cc3nccnc3o2)cc1	196294658	FSEDFAYOEWWTBL-UHFFFAOYSA-N	196.209	2.890	0	50	AFAA	
CC(C)(C)c1ccc(CC(=O)O)cc1	487304	RUAYXHSDAMWEDR-UHFFFAOYSA-N	192.258	2.611	0	50	AFAA	in-vitro
Nc1ccc(-c2cccs2)cc1	780096	WPNWHSQJRALLBJ-UHFFFAOYSA-N	175.256	2.997	0	50	AFAA	
CCC/C=C/C(C)C	1699412	CYEZJYAMLNTSKN-VOTSOKGWSA-N	112.216	2.999	0	50	AFAA	
COc1ccc(C(C)(C)C)cc1C=O	4992769	OBYAZZBWVOYPRX-UHFFFAOYSA-N	192.258	2.805	0	50	AFAA	
CC(C)=CC(=O)OCc1ccccc1	5158500	WRUBNJSGJHOHJF-UHFFFAOYSA-N	190.242	2.696	0	50	AFAA	
CCCNC/C=C/c1ccccc1	7262286	XVODXZBINOXIOP-RMKNXTFCSA-N	175.275	2.699	0	50	AFAA	in-vitro
c1ccc([C@@H]2NCC23CCCC3)cc1	261508816	XEVSADJJDHDHGO-LBPRGKRZSA-N	187.286	2.891	0	50	AFAA	in-vitro
O=C(NC1CCCCC1)C1CCCC1	363669	OUVKEPKPUKYWLG-UHFFFAOYSA-N	195.306	2.626	0	50	AFAA	
CCCCCC[C@@H]1CCCN1	3732234	KAPSVPRGMIZSEN-SNVBAGLBSA-N	155.285	2.709	0	50	AFAA	in-vitro
Cc1csc(-c2cccc(N)c2)n1	4245342	GZBUVZDSQJFVBT-UHFFFAOYSA-N	190.271	2.701	0	50	AFAA	in-vitro
C[C@@]12CC3CC(O)(C1)C[C@](C)(C3)C2	12341787	LBWCITVBZLTEKW-WSVSKBAQSA-N	180.291	2.728	0	50	AFAA	in-vitro
CCc1cc(CC)c(N)c(CC)c1	19093698	QJWHZMGVPAUALF-UHFFFAOYSA-N	177.291	2.956	0	50	AFAA	
CC1(C)CCC[C@](C)(CN)C1	34415012	PZVANPGBOPAOIK-JTQLQIEISA-N	155.285	2.552	0	50	AFAA	
C1CC[C@H]2C[C@H]2[C@@H]2C[C@@H]2C1	71785957	RYKKPRYFAPLJIH-AXTSPUMRSA-N	136.238	2.833	0	50	AFAA	
Cn1cc(Cl)c2ccccc21	86485926	NTDMKGOOZUQYDH-UHFFFAOYSA-N	165.623	2.832	0	50	AFAA	
c1ccc(C23CC(C2)C3)cc1	138938847	QEWRLQJVHCDTOM-UHFFFAOYSA-N	144.217	2.738	0	50	AFAA	
CC[C@H](O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	197913925	KRNBCGJRVQDZBV-XWLWVQCSSA-N	182.307	2.830	0	50	AFAA	
FC(F)(F)c1ccccc1S	153296	XVGQHRKNXSUPEF-UHFFFAOYSA-N	178.178	2.994	0	50	AFAA	in-vitro
CC/C=C/CCC	1699517	WZHKDGJSXCTSCK-FNORWQNLSA-N	98.189	2.753	0	50	AFAA	
CN1CCC[C@H]1c1ccc(Cl)nc1	13444106	SVVOLGNZRGLPIU-VIFPVBQESA-N	196.681	2.502	0	50	AFAA	in-vitro
C/C(=C\C=C\c1ccccc1)[N+](=O)[O-]	71774096	ZUWHBNRDBHADEN-NXZHAISVSA-N	189.214	2.880	0	50	AFAA	
Clc1ccc(C2CC2)cn1	71788864	YOUPEUGFZZDECQ-UHFFFAOYSA-N	153.612	2.612	0	50	AFAA	in-vitro
C[C@@H]1Cc2cc(O)ccc2[C@@H]1C	114386349	ABWSMLAWUHYFPX-HTQZYQBOSA-N	162.232	2.688	0	50	AFAA	
C[C@@H]1CC(C)(C)N[C@H]2CCCC[C@H]21	143039866	UQWGRGFEKLDWFD-VWYCJHECSA-N	181.323	2.953	0	50	AFAA	
Oc1ccc(C2CC2)cc1Cl	156702938	JXLNSJOCYXXYJQ-UHFFFAOYSA-N	168.623	2.923	0	50	AFAA	in-vitro
C[C@@H]1CCC[C@@H](Nc2cnc[nH]2)[C@@H]1C	252536417	IMZVADIYFSRRNX-OPRDCNLKSA-N	193.294	2.646	0	50	AFAA	
CC(=O)c1sccc1Cl	1401686	GVVITKMOMFXUKN-UHFFFAOYSA-N	160.625	2.604	0	50	AFAA	in-vitro
CC1=CC[C@](O)(C(C)C)CC1	3861537	WRYLYDPHFGVWKC-SNVBAGLBSA-N	154.253	2.504	0	50	AFAA	endogenous,investigational
O=C(O)c1cc2ccccc2s1	42511	DYSJMQABFPKAQM-UHFFFAOYSA-N	178.212	2.600	0	50	AFAA	biogenic,in-vitro
O=C(O)c1cc(Cl)ccc1Cl	159786	QVTQYSFCFOGITD-UHFFFAOYSA-N	191.013	2.692	0	50	AFAA	in-vitro
CC[C@@H](C)[C@@H](C(=O)O)c1ccccc1	407103	NQVALZRLGIRTKX-MWLCHTKSSA-N	192.258	2.901	0	50	AFAA	in-vitro
CCOc1ccc(Cl)cc1C=O	562529	JVUJRLHWDLJULI-UHFFFAOYSA-N	184.622	2.551	0	50	AFAA	in-vitro
CC[C@@](C)(OC(C)=O)c1ccccc1	4824232	WNOLPMNYGYFRHP-GFCCVEGCSA-N	192.258	2.875	0	50	AFAA	
NCC1(c2ccc(Cl)cc2)CCC1	11848924	VJISRXVFSSVMQD-UHFFFAOYSA-N	195.693	2.720	0	50	AFAA	in-vitro
CCCCC[C@@H](CC)OC(C)=O	14616805	STZUZYMKSMSTOU-SNVBAGLBSA-N	172.268	2.908	0	50	AFAA	endogenous,in-man
CC1(C)CC(N)CC(C)(C)C1	17418093	HUIXANYOOSRZMC-UHFFFAOYSA-N	155.285	2.550	0	50	AFAA	in-vitro
CC(=O)c1c(F)cc(Cl)cc1F	38529637	VEZAUYYYYPJSKR-UHFFFAOYSA-N	190.576	2.821	0	50	AFAA	in-vitro
C[C@H]1CCCN(C(=O)OC(C)(C)C)C1	38812408	PKLWMIBESIUEIV-VIFPVBQESA-N	199.294	2.653	0	50	AFAA	in-vitro
CCCCSC[C@H](NC)C1CC1	81770027	OBDGSSKFWIZFEM-JTQLQIEISA-N	187.352	2.518	0	50	AFAA	
O=C(O)[C@@H]1C[C@@H]2CCCCCC[C@@H]21	1772716986	KOPVEPGHJHGVKF-LPEHRKFASA-N	182.263	2.678	0	50	AFAA	
CNC(=O)Nc1ccc(C(C)C)cc1	392912	DOULWWSSZVEPIN-UHFFFAOYSA-N	192.262	2.561	0	50	AFAA	in-vitro
Clc1ccc2cccnc2c1	5331475	QNGUPQRODVPRDC-UHFFFAOYSA-N	163.607	2.888	0	50	AFAA	in-vitro
CCC/C=C\CCC(=O)OCC	20231589	WRUZCQAJIHSQPL-SREVYHEPSA-N	170.252	2.686	0	50	AFAA	
CNc1cccc(Cl)c1F	20360390	CJGFTBAVKRBMRE-UHFFFAOYSA-N	159.591	2.521	0	50	AFAA	in-vitro
CC[C@H]1C[C@H]2CC[C@H]1C2	100699821	DEMFSGPWYVAINM-VGMNWLOBSA-N	124.227	2.833	0	50	AFAA	
CCCc1nc2ccccc2[nH]1	394878	FBLJZPQLNMVEMR-UHFFFAOYSA-N	160.220	2.515	0	50	AFAA	
O=C1c2ccccc2-c2ccccc21	968253	YLQWCDOCJODRMT-UHFFFAOYSA-N	180.206	2.898	0	50	AFAA	in-vitro
CCCNc1cccc(C)c1	2506788	IUNVPXVTJRNCEK-UHFFFAOYSA-N	149.237	2.817	0	50	AFAA	
C[C@@H](/C=C\CC(=O)O)c1ccccc1	5014693	ZWUHRBHKTXNVIV-OMMCCPJFSA-N	190.242	2.821	0	50	AFAA	
CC/C=C\CCO[C@@H](C)OCC	33841952	PAEBAEDUARAOSG-GFVADAIESA-N	172.268	2.742	0	50	AFAA	in-vitro
CC(C)(C)n1cnc2ccc(F)cc21	38537630	TVPCNQYYHVKHOZ-UHFFFAOYSA-N	192.237	2.930	0	50	AFAA	in-vitro
O=Cc1csc(C(F)(F)F)c1	76603653	BBSMPLJHWLTFIH-UHFFFAOYSA-N	180.150	2.579	0	50	AFAA	in-vitro
O=C(O)c1ccc(Cl)c2cc[nH]c12	89204697	FSSABPRCBJORSR-UHFFFAOYSA-N	195.605	2.520	0	50	AFAA	
O=C(O)c1ccc([C@@H]2CC2(F)F)cc1	220573063	XYFDFORPHCGFCM-QMMMGPOBSA-N	198.168	2.507	0	50	AFAA	
Cc1cc(S)cc(F)c1F	263623253	FYJAQXYGKPLGGQ-UHFFFAOYSA-N	160.188	2.562	0	50	AFAA	
CCC[n+]1cccc2cc(C)ccc21	1225190	JEQLEOWDLHKBJO-UHFFFAOYSA-N	186.278	2.846	0	50	AFAA	
O=C(O)/C=C/c1cccc2ccccc12	1446446	WPXMLUUYWNHQOR-CMDGGOBGSA-N	198.221	2.938	0	50	AFAA	in-vitro
CC(C)CC(=O)CC(C)C	1706746	PTTPXKJBFFKCEK-UHFFFAOYSA-N	142.242	2.648	0	50	AFAA	endogenous,in-man
COc1ccc([C@H]2CCCCN2)cc1	3122431	PFEQGLKEECTHNQ-GFCCVEGCSA-N	191.274	2.510	0	50	AFAA	in-vitro
CC(C)Oc1c(N)cccc1Cl	8730283	HNQIVPPPVHBJIE-UHFFFAOYSA-N	185.654	2.709	0	50	AFAA	in-vitro
CSc1cccc(S)c1	36533041	GVPZMVPJUXUZQP-UHFFFAOYSA-N	156.275	2.697	0	50	AFAA	
c1cc2sccc2s1	165492	VJYJJHQEVLEOFL-UHFFFAOYSA-N	140.232	2.963	0	50	AFAA	in-vitro
CC(C)(C)[C@H]1CCCC[C@H]1O	1758746	DLTWBMHADAJAAZ-DTWKUNHWSA-N	156.269	2.584	0	50	AFAA	
Nc1cccc(-c2ccco2)c1	2525622	SLNKACMTMZYMNA-UHFFFAOYSA-N	159.188	2.529	0	50	AFAA	in-vitro
CC(C)C[C@@H](O)C1CCCCC1	3070135	CQTNIPYUFMHSCO-LLVKDONJSA-N	170.296	2.974	0	50	AFAA	
CCCSc1ccccc1N	19094172	YFHQJDQHIXKPOS-UHFFFAOYSA-N	167.277	2.771	0	50	AFAA	in-vitro
COc1ccc(COCSC)cc1	95082322	BTOPAHVWGRYACX-UHFFFAOYSA-N	198.287	2.532	0	50	AFAA	
CCOC(=O)c1ccc(Cl)cc1	397929	RWBYCMPOFNRISR-UHFFFAOYSA-N	184.622	2.517	0	50	AFAA	
Cc1ccc(C(=O)C2CC2)cc1C	1697382	RVHOLOURUAQTTL-UHFFFAOYSA-N	174.243	2.896	0	50	AFAA	in-vitro
CCCC[C@@H](O)[C@H](C)CC	2164168	MJOKZMZDONULOD-RKDXNWHRSA-N	144.258	2.584	0	50	AFAA	in-vitro
COc1cccc2cccc(O)c12	14612245	NMLPABRPTHFKMQ-UHFFFAOYSA-N	174.199	2.554	0	50	AFAA	
N[C@H]1CC=C(c2ccccc2)CC1	33755327	FNYUULMCDRLBIY-LBPRGKRZSA-N	173.259	2.581	0	50	AFAA	in-vitro
Cc1cc(CNC2CC2)ccc1Cl	125465081	CRGLNVSXDYBJTE-UHFFFAOYSA-N	195.693	2.900	0	50	AFAA	
Oc1cc(C(F)(F)F)ccc1F	4265115	MCOSBFKOUQAIJS-UHFFFAOYSA-N	180.100	2.550	0	50	AFAA	in-vitro
CC(=O)Nc1ccc2ccccc2c1	282113	DIEOESIZLAHURK-UHFFFAOYSA-N	185.226	2.798	0	50	AFAA	in-vitro
C=Cc1cccc(C)c1	2041160	JZHGRUMIRATHIU-UHFFFAOYSA-N	118.179	2.638	0	50	AFAA	
CNCc1ccc2ccccc2c1	3454506	SSNISTUBYRMYDY-UHFFFAOYSA-N	171.243	2.559	0	50	AFAA	in-vitro
COCOc1cccc2ccccc12	34461433	REELDIWIMZYNLC-UHFFFAOYSA-N	188.226	2.823	0	50	AFAA	in-vitro
O[C@H]1C=CC23C=CC=CC2(C=CC=C3)C1	45071589	BSRJVSITILMYOS-HSBZDZAISA-N	198.265	2.532	0	50	AFAA	
O=C1CCc2ccc(F)c(Cl)c21	143915543	STNPXHSEDNMJFC-UHFFFAOYSA-N	184.597	2.608	0	50	AFAA	
O=C1CC[C@@H](c2ccccc2)C[C@H]1F	536953361	HPOVRZUAAURWKO-GHMZBOCLSA-N	192.233	2.861	0	50	AFAA	
COC(=O)C[C@@H]1C[C@@H](C)C[C@@H](C)C1	685951636	XOLRUJPRQJRGCH-MYJAWHEDSA-N	184.279	2.622	0	50	AFAA