smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)CC(=O)c2cc(F)ccc2C1	213163193	KAMBADLZNKOJMN-UHFFFAOYSA-N	192.233	2.981	0	30	AFAC	
Cc1cc(O)cc2c1CCC2(C)C	33605276	QCHYMSYGCBJIQS-UHFFFAOYSA-N	176.259	2.924	0	30	AFAC	
CC(C)(C)[C@H]1CCC[C@H](O)C1	36466301	NPURTPKIWWAXOG-IUCAKERBSA-N	156.269	2.584	0	30	AFAC	
C[C@@H](CCCN)c1ccccc1	44397574	KCJVNRYHSHVJBB-JTQLQIEISA-N	163.264	2.529	0	30	AFAC	
CC1(C)CC[C@@H](N)Cc2ccccc21	757175619	RHTUOWILDUZGFS-LLVKDONJSA-N	189.302	2.628	0	30	AFAC	
CO[C@@H]1CC[C@H]2CCCC[C@H]2C1	1222699433	VAZPVBLNVHSTHM-OUAUKWLOSA-N	168.280	2.992	0	30	AFAC	
Oc1c(Cl)cc(S)cc1Cl	33506661	LQBDPIUSHVJVQL-UHFFFAOYSA-N	195.070	2.988	0	30	AFAC	
Clc1nccc2c3c([nH]c12)CCC3	96321454	GXYFMWSZWRVRSU-UHFFFAOYSA-N	192.649	2.705	0	30	AFAC	in-vitro
CCCCC(Cl)(Cl)CC(=O)O	2539659	XJDVPFWFHPUVJF-UHFFFAOYSA-N	199.077	2.825	0	30	AFAC	
C[C@@H]1CO[C@]2(CCCC[C@H]2C)C1	38644791	RVMIUSPWOCZIGQ-HBNTYKKESA-N	168.280	2.992	0	30	AFAC	
C[C@H]1Cc2c(Cl)cccc2[C@@H]1N	41201923	PVGOMEMDQFBWCQ-QUBYGPBYSA-N	181.666	2.532	0	30	AFAC	
CN[C@H]1CCC[C@@H]1Cc1ccccc1	48770195	JNZXFGOAOGHIRV-OLZOCXBDSA-N	189.302	2.617	0	30	AFAC	in-vitro
CCCC[C@@H](CC)COC[C@H](C)O	1696019	BTIMJGKRHNTHIU-WDEREUQCSA-N	188.311	2.600	0	30	AFAC	
c1csc(C[C@@H]2CCCCCN2)c1	53298016	HWKWFCOPNHOYOI-JTQLQIEISA-N	195.331	2.823	0	30	AFAC	in-vitro
CO[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	100122691	LNAQSWUSQQVQME-NGZCFLSTSA-N	168.280	2.848	0	30	AFAC	
C/C=C/c1cccc(C(C)=O)c1	22005053	AJSWIQAQUQHNJK-HWKANZROSA-N	160.216	2.922	0	30	AFAC	
CCCCNc1ccc(Cl)nc1	122772401	DZJGEJZWUVEHEJ-UHFFFAOYSA-N	184.670	2.947	0	30	AFAC	
CCC[C@H](C)c1cnc(C)c(C)n1	39114120	XMRHESSOCLAOEE-QMMMGPOBSA-N	178.279	2.997	0	30	AFAC	
CCc1ccc2c(c1)NCCC2	57935429	BCSQUVLIGHGKAQ-UHFFFAOYSA-N	161.248	2.607	0	30	AFAC	
C[C@H]1CN[C@@H](c2cc(F)ccc2F)C1	3705075	BSJLJRRBCVRSIV-RDDDGLTNSA-N	197.228	2.635	0	30	AFAC	
O=C1c2ccccc2CCCC1(F)F	104462810	XKIOHCHHAWSCTB-UHFFFAOYSA-N	196.196	2.841	0	30	AFAC	
CCCCCCC(=O)CCC(C)=O	5511323	ZHMCDZHVHDFSHO-UHFFFAOYSA-N	184.279	2.895	0	30	AFAC	
Clc1ccsc1[C@H]1CCCN1	75086478	VWFUUDCALRFEGJ-SSDOTTSWSA-N	187.695	2.826	0	30	AFAC	
Clc1nc(-c2cccnc2)cs1	47845017	PEEYEEZRTKZFGW-UHFFFAOYSA-N	196.662	2.859	0	30	AFAC	
CC(=O)c1ccc(CC2CC2)s1	725343649	XBUSSPLRVWBRTM-UHFFFAOYSA-N	180.272	2.903	0	30	AFAC	
CCN(CC)c1ccc(N(C)C)cc1	5424339	OJFZNBIUPJRIJM-UHFFFAOYSA-N	192.306	2.599	0	30	AFAC	
CC(C)=CCC[C@@]1(C)OC[C@H](C)O1	6037917	WBZMYLUNPPFHTA-QWRGUYRKSA-N	184.279	2.884	0	30	AFAC	endogenous,in-man
C[C@H](C[C@@H](C)O)CC(C)(C)C	17407515	FHQUDZUTAZYJRH-RKDXNWHRSA-N	158.285	2.830	0	30	AFAC	
CC(C)C[C@@H]1C[C@@H](C)CCO1	6037608	LETLQGKRPMMKKC-VHSXEESVSA-N	156.269	2.848	0	30	AFAC	
S=C1Cc2cc(Cl)ccc2N1	21990040	LELVKQSAGQIWCQ-UHFFFAOYSA-N	183.663	2.635	0	30	AFAC	
C[C@@H]1CC(C)(C)C[C@@](C)(N)C1	17418097	WCYNWVWYGZJUFX-SCZZXKLOSA-N	155.285	2.550	0	30	AFAC	
Cc1cc(C(C)C)ccn1	32167302	YWVVIBOXHWIQMY-UHFFFAOYSA-N	135.210	2.513	0	30	AFAC	
CC(=O)Nc1ccc2c(c1)C=CCC2	39125902	RQDSKZPCOMDYBG-UHFFFAOYSA-N	187.242	2.604	0	30	AFAC	
Clc1ccnn1Cc1ccccc1	38301837	RQTAJJURGBQBEW-UHFFFAOYSA-N	192.649	2.585	0	30	AFAC	
C[C@H]1Cc2[nH]c3c(C=O)cccc3c2C1	45813885	GVGKCPAUHXJSFA-MRVPVSSYSA-N	199.253	2.715	0	30	AFAC	
O=C1C[C@@H](c2ccccc2)C12CCC2	700882644	GJKYQMCXBUIYIM-NSHDSACASA-N	186.254	2.913	0	30	AFAC	
C[C@@H]1Cn2c(nc3ccccc32)S1	32224180	LBZLKJGXGZFMDA-SSDOTTSWSA-N	190.271	2.531	0	30	AFAC	
c1ccc2c(c1)SCc1cn[nH]c1-2	39268612	TVPJODVFKPLXPS-UHFFFAOYSA-N	188.255	2.682	0	30	AFAC	
CC(=O)Sc1ccccc1C	1621640	NGPKWOGMRQWAKJ-UHFFFAOYSA-N	166.245	2.634	0	30	AFAC	
CC(C)C(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]21	38646152	GSLWKPBSLJVOJM-GARJFASQSA-N	196.290	2.764	0	30	AFAC	
CCCCCN(N=O)C(C)C	96328892	CRBVBPHDPMUJTD-UHFFFAOYSA-N	158.245	2.568	0	30	AFAC	
Cc1cncc(Cl)c1Cl	145546170	MFPCVAABVBKVGN-UHFFFAOYSA-N	162.019	2.697	0	30	AFAC	
CC(C)(C)[C@@H]1CCCC2(C1)OCCO2	38614343	NPSDJGXZMLTNLN-SNVBAGLBSA-N	198.306	2.966	0	30	AFAC	
Cc1ccc([C@H]2CCNC[C@@H]2C)cc1	85424822	ROWIRYBJGZUMLB-AAEUAGOBSA-N	189.302	2.708	0	30	AFAC	
COc1ccc(-c2cncs2)cc1	144340664	TWNCDXLRCDUJOC-UHFFFAOYSA-N	191.255	2.819	0	30	AFAC	
CN(C)C(=O)c1ccc2ccccc2c1	32192396	DXKBTRRRWABXMX-UHFFFAOYSA-N	199.253	2.542	0	30	AFAC	
Clc1csc2ncccc12	32208749	JMTPPTUTMHNAQB-UHFFFAOYSA-N	169.636	2.950	0	30	AFAC	
CCC[C@]12CC[C@](O)(CC1)CC2	2265340046	IWEZNQVRJZTFLL-XYPYZODXSA-N	168.280	2.872	0	30	AFAC	
CC1(C)NCC[C@@H]1c1ccc(F)cc1	51954904	SJCTUNNTXXXAGF-LLVKDONJSA-N	193.265	2.681	0	30	AFAC	
CCCCC[C@H](CC)N(C)C	96328473	LUTQDLRUDFPVCL-JTQLQIEISA-N	157.301	2.907	0	30	AFAC	
C1=C2Cc3oc4cccc2c4c31	100115175	XGCFHNLZTKECOV-UHFFFAOYSA-N	154.168	2.843	0	30	AFAC	
NC[C@@H]1CCC2(CCCCCCC2)O1	306334664	RWKWHFLOAKBEPX-NSHDSACASA-N	197.322	2.607	0	30	AFAC	
CCCC[C@H]1C=CC=C(C)N1	39090883	SKOIAXKICMRYMD-JTQLQIEISA-N	151.253	2.608	0	30	AFAC	
Cc1ccc(O)c2c(C)coc12	39136411	MEBHCUZEQHQILH-UHFFFAOYSA-N	162.188	2.755	0	30	AFAC	
C[C@@H]1C[C@@H](C2CCCCC2)CN1	70586552	ISJSWPCHDCEPCA-MWLCHTKSSA-N	167.296	2.565	0	30	AFAC	
COc1cccc(C2(C)CC2)c1	143430297	PVBWQHCRCKVKCT-UHFFFAOYSA-N	162.232	2.747	0	30	AFAC	
CC(=O)Cc1cccc2occc12	82868190	QOASYUORERLZBU-UHFFFAOYSA-N	174.199	2.564	0	30	AFAC	
CCCCC[C@H](C)OC(C)=O	5513363	VJYWBLDDQZIGJI-QMMMGPOBSA-N	158.241	2.518	0	30	AFAC	
Cc1cccc(NC2CCOCC2)c1	36303717	CDCGODQDMMAJPN-UHFFFAOYSA-N	191.274	2.586	0	30	AFAC	
CN(C)c1ccc(O)c(C(C)(C)C)c1	95711869	JJTQVZKOOLSGCZ-UHFFFAOYSA-N	193.290	2.756	0	30	AFAC	
O[C@@H]1CCCC[C@H]1OC1CCCCC1	33605757	GBQDQIHYVCMANU-VXGBXAGGSA-N	198.306	2.639	0	30	AFAC	
Cc1cc(C)c2ncnc(Cl)c2c1	95752056	QTAHKHWLAWFVQA-UHFFFAOYSA-N	192.649	2.900	0	30	AFAC	
CCC/C=C/CCOC(=O)C(C)C	5819412	RMOVDPSOWOBAKR-VOTSOKGWSA-N	184.279	2.932	0	30	AFAC	endogenous,in-man
CCOC(CSC(C)C)OCC	82486386	QWZQIOJCGMZEDG-UHFFFAOYSA-N	192.324	2.527	0	30	AFAC	
C[C@H](O)[C@H](C)O[C@H](C)CC(C)(C)C	308120825	HRCSWLFBZQYFSX-UTLUCORTSA-N	188.311	2.597	0	30	AFAC	
Cc1[nH]c2ncccc2c1Cl	79032480	SCIDGPXFCGMDLL-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
OCCCCCCCCCF	2040560	KLHJXURNHSLXLM-UHFFFAOYSA-N	162.248	2.679	0	30	AFAC	
CC(=O)Cc1coc2ccccc12	82868179	PYDBWOMSTNOXQG-UHFFFAOYSA-N	174.199	2.564	0	30	AFAC	in-vitro
c1ccc(-n2ncc3c2CCCC3)cc1	44138786	ZGBVBTYRFINFCZ-UHFFFAOYSA-N	198.269	2.751	0	30	AFAC	
Cc1ccc(F)c([C@@H]2CCCN2)c1F	72201731	OGHWBSLUTFWOLH-VIFPVBQESA-N	197.228	2.698	0	30	AFAC	
Nc1ccc([C@H](F)C(F)(F)F)cc1	107277106	PUWVBJGDOINCMQ-ZETCQYMHSA-N	193.143	2.842	0	30	AFAC	
CCCC[C@@H](C)C(C)(C)O	33650047	PQSMEVPHTJECDZ-MRVPVSSYSA-N	144.258	2.584	0	30	AFAC	
Cc1nccc(-c2cccs2)n1	72190575	YDXAOFVEKFKRAT-UHFFFAOYSA-N	176.244	2.514	0	30	AFAC	
C1=C[C@H]2C[C@@H]1C1=C2[C@@H]2C=C[C@H]1C2	196229781	KWPLEXGYQPSPLP-FIRGSJFUSA-N	156.228	2.695	0	30	AFAC	
Cc1cccnc1C(=O)C(C)(C)C	52231657	KBGILPXYOWNCLD-UHFFFAOYSA-N	177.247	2.619	0	30	AFAC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@@]1(C)O2	267327769	PALRMMBVTSAXSM-ANNWIZPPSA-N	178.275	2.600	0	30	AFAC	
Cc1cccc([C@@H]2C[C@H](C)CN2)c1C	3705191	QJOZKQSWXCGQEX-ZANVPECISA-N	189.302	2.974	0	30	AFAC	
CCC(=O)O[C@@H]1CC[C@@H]2CCC[C@@H]21	38646135	BTWFKGTZSZVEEX-LPEHRKFASA-N	182.263	2.518	0	30	AFAC	
CCCCCCOCCC	5820323	JLQBXJSLMWXEFL-UHFFFAOYSA-N	144.258	2.993	0	30	AFAC	
CC[C@H](C)Cc1ccccn1	33606864	DWJZUJQFGRPDRD-VIFPVBQESA-N	149.237	2.670	0	30	AFAC	
CC1=C2CC[C@@H](C)C[C@H]2OCC1	38645823	GXAYAOBBVDEENR-LDYMZIIASA-N	166.264	2.912	0	30	AFAC	
CC1=C[C@]23C=CC=CC2=CN=C3C=C1	55167637	ZJZZHUIUACAILK-CYBMUJFWSA-N	181.238	2.953	0	30	AFAC	
Cc1ccc2nc(Cl)sc2n1	117429759	IHVAUNPEEBBIOG-UHFFFAOYSA-N	184.651	2.653	0	30	AFAC	
C[C@@H](O)c1ccccc1C(F)F	212511786	ZFURWQCPSCYNTN-ZCFIWIBFSA-N	172.174	2.678	0	30	AFAC	
CCCC[C@@H](CC)CCO	5821744	VRZRVMXNGMZLDB-SECBINFHSA-N	144.258	2.585	0	30	AFAC	
C=Cc1csc(C(C)=O)c1	116664539	ASWXYKTVGJHUOP-UHFFFAOYSA-N	152.218	2.594	0	30	AFAC	
C[C@H](CCO)C1CCCCC1	38634150	XHKHXJPTSALKON-SECBINFHSA-N	156.269	2.585	0	30	AFAC	
Cc1cnc2[nH]cc(Cl)c2c1	44712668	HTBCACKOZHHUSN-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
CC1=C(CC(=O)O)C(C)(C)CC=C1	96336215	PKZYYSWUCZAZLY-UHFFFAOYSA-N	180.247	2.764	0	30	AFAC	
Cc1cnc(-c2ccccc2)c(N)c1	47207251	CIKLTWHUOLLDMK-UHFFFAOYSA-N	184.242	2.639	0	30	AFAC	
N[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1	70637066	UYSCMAJCSNUILT-ZYHUDNBSSA-N	193.265	2.811	0	30	AFAC	
Clc1cnc(Cl)c2ncccc12	91301687	CDCLDEAJFLGQNB-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
CC1=C[C@H](OC=O)[C@H](C(C)C)CC1	5767384	DGUJSWWZSWEZCR-QWRGUYRKSA-N	182.263	2.540	0	30	AFAC	
Cc1cc(C=O)ccc1C(C)C	39103838	IEBBXDLHDFFUPH-UHFFFAOYSA-N	162.232	2.931	0	30	AFAC	
Cc1cc(C(=O)O)ccc1C1CC1	125341243	ZLXBRTZBUXZZDL-UHFFFAOYSA-N	176.215	2.571	0	30	AFAC	
C=C(C(=O)OC)c1cccc(Cl)c1	143853324	XLIWHBWGBRQLQH-UHFFFAOYSA-N	196.633	2.526	0	30	AFAC	
CC[C@@H](N)c1ccc(SC)cc1	48999504	XPXSFFZVSDWNTP-SNVBAGLBSA-N	181.304	2.818	0	30	AFAC	
CC1(C)NCC[C@@H]1c1ccccc1	51954802	MHHHPJJEUYLYOO-LLVKDONJSA-N	175.275	2.542	0	30	AFAC	
CC(C)[C@@H]1NCC[C@H]1c1ccccc1	82786573	SSSKJUZHKJLCDA-STQMWFEESA-N	189.302	2.788	0	30	AFAC	
CC[C@H]1CSC(=S)S1	38634443	NFPWEXAVSWIDJE-BYPYZUCNSA-N	164.320	2.530	0	30	AFAC	
C[C@H](N)CCCC(C)(C)C	49255538	BJMKOZPFYDTLGX-QMMMGPOBSA-N	143.274	2.550	0	30	AFAC	
c1ccc2c3c[nH]oc-3cc2c1	39112993	UZKFCSDDXVYADZ-UHFFFAOYSA-N	157.172	2.866	0	30	AFAC	
NC1CCC(c2ccc(F)cc2)CC1	71506381	GHIWHKYACNCFFY-UHFFFAOYSA-N	193.265	2.811	0	30	AFAC	in-vitro
COc1ccc(OC)c(C(C)C)c1	113936134	UOMQSUCWUDELOW-UHFFFAOYSA-N	180.247	2.827	0	30	AFAC	
CCCCCC[C@H](CC)CO	2569687	HTRVTKUOKQWGMO-JTQLQIEISA-N	158.285	2.975	0	30	AFAC	in-vitro
CC(=O)C1(C)CCC(C)CC1	39070063	WYZQFSCFZQBHMM-UHFFFAOYSA-N	154.253	2.792	0	30	AFAC	
C(=C/c1cccnc1)\c1cccnc1	39214411	LJUIBUKIAISMFU-AATRIKPKSA-N	182.226	2.647	0	30	AFAC	
C[C@@H]1Cc2ccccc2N[C@@H]1C	70651392	SLSDPKHJHDRZFN-RKDXNWHRSA-N	161.248	2.679	0	30	AFAC	
CC(C)c1ccc(C2(N)CC2)cc1	36906471	GDEHJAXVIQOTPY-UHFFFAOYSA-N	175.275	2.758	0	30	AFAC	
CC(C)[C@@H]1OCCCCS1	39103718	LZMZQUMKBFLZGF-MRVPVSSYSA-N	160.282	2.512	0	30	AFAC	
O[C@@H]1CC[C@H]1c1ccc(Cl)cc1	238665650	JHIPWBBIZWGZBH-VHSXEESVSA-N	182.650	2.578	0	30	AFAC	
COc1cccc2cc(C)oc12	39136420	DTWVNXHNOIFZPC-UHFFFAOYSA-N	162.188	2.750	0	30	AFAC	
Fc1cc(Cl)ccc1CNC1CC1	36947951	DJSVKFMKYICAOE-UHFFFAOYSA-N	199.656	2.731	0	30	AFAC	
O=C1CCCCCN1c1ccccc1	3849534	PPBBOELSIAPOOU-UHFFFAOYSA-N	189.258	2.594	0	30	AFAC	
Sc1cc(Cl)ncc1Cl	307235885	DPDSXURQWYPVIV-UHFFFAOYSA-N	180.059	2.677	0	30	AFAC	
CCNC(=O)[C@H](CC(C)C)[C@@H](C)CC	33506910	QVCDGEQFSCTPBS-WDEREUQCSA-N	199.338	2.831	0	30	AFAC	
CC(C)(C)[C@H]1CCC[C@@H](O)C1	39252766	NPURTPKIWWAXOG-DTWKUNHWSA-N	156.269	2.584	0	30	AFAC	
CCC[C@H]1CCCC[C@H]1CN	83825349	AAFUCSWEFOUMQC-UWVGGRQHSA-N	155.285	2.552	0	30	AFAC	
Cc1ccnc(C(C)C)c1	32167310	IQTHCDAGRCAFJT-UHFFFAOYSA-N	135.210	2.513	0	30	AFAC	
Cc1ccc(-c2noc(Cl)n2)cc1	37926767	AOARXCHKNQKGAI-UHFFFAOYSA-N	194.621	2.698	0	30	AFAC	in-vitro
CC1=Nc2ccccc2NC1(C)C	39114535	OPNMXGHYRAFDMH-UHFFFAOYSA-N	174.247	2.983	0	30	AFAC	
C1=C(n2ccnc2)CCc2ccccc21	13684552	DHUCLDOIXQGVDQ-UHFFFAOYSA-N	196.253	2.827	0	30	AFAC	in-vivo
C/C=C(\C)C[C@H](C)C(=O)CC	15120826	BKSCONCLLLPWGA-QRJSTWQJSA-N	154.253	2.958	0	30	AFAC	
C/C(O)=C1\C=C[C@H]2C=CC=C[C@@H]12	100220971	GVTKXEGYXUHPLD-LFTXZHPPSA-N	160.216	2.747	0	30	AFAC	
CC1(C)CCC(=O)Cc2ccccc21	757175676	UZDCVIPMRVHOPL-UHFFFAOYSA-N	188.270	2.870	0	30	AFAC	
C/C=C/[C@@H](C)C(=O)[C@H](C)/C=C/C	33841610	DITQTNSIFDBFCY-PKVXPVJZSA-N	166.264	2.980	0	30	AFAC	
C[C@@H]1OC[C@@H]([C@H](C)c2ccccc2)O1	238427986	UJOYYIGQEPKOBI-FOGDFJRCSA-N	192.258	2.552	0	30	AFAC	
CC(C)=C1[C@H]2C=C[C@@H]3C=C[C@@H]1[C@H]23	256968826	VDMBYYKFHHLTQC-QKFYTJHXSA-N	158.244	2.941	0	30	AFAC	
CC(C)(C)[C@@H]1CCCCC(=O)O1	5354140	GFKHGDDHRNDUDP-QMMMGPOBSA-N	170.252	2.518	0	30	AFAC	
Sc1cc(Cl)nc(Cl)c1	91301653	DHUXPYJYZVCBJX-UHFFFAOYSA-N	180.059	2.677	0	30	AFAC	
Fc1ccc([C@@H]2OCCS2)cc1	38350522	DVKCTVINVTTYMM-SECBINFHSA-N	184.235	2.588	0	30	AFAC	
O=C1CSc2cc(Cl)ccc21	39190699	ATYVCWGPEWFUKW-UHFFFAOYSA-N	184.647	2.628	0	30	AFAC	
C[C@]12CCC[C@@]1(C)[C@@H](OC=O)CC2	238790594	VXKBEDMIXDHHKT-AXFHLTTASA-N	182.263	2.518	0	30	AFAC	
CCCCCC1(N)CCCC1	39111709	GWEZLAFWRWEPRQ-UHFFFAOYSA-N	155.285	2.838	0	30	AFAC	
CC(C)c1ccccc1[C@H](C)N	39952081	UMZGHCKRXXENGB-VIFPVBQESA-N	163.264	2.830	0	30	AFAC	
O=C(O)CCCCCCCCl	32212603	SCTRLHIAVHHIEJ-UHFFFAOYSA-N	178.659	2.650	0	30	AFAC	
Nc1ccc(/C=C/c2ccccc2)cn1	34585802	GOBSVRCPXIUPQV-VOTSOKGWSA-N	196.253	2.834	0	30	AFAC	
CC(C)=C1CCC2(CC1)OCCO2	36056293	FIHGNWOHULHDCP-UHFFFAOYSA-N	182.263	2.640	0	30	AFAC	
C[C@H]1CNCc2c(Cl)cccc21	39255909	KMFQOPFKQGEQNM-ZETCQYMHSA-N	181.666	2.547	0	30	AFAC	
CCCCCO[C@@H](C)OCC	5820719	QMLYOIJQQWWNKE-VIFPVBQESA-N	160.257	2.576	0	30	AFAC	endogenous,in-man
CC(C)Cc1cnc2ccccc2n1	33608454	AZIKLVKMNRNGPH-UHFFFAOYSA-N	186.258	2.828	0	30	AFAC	
c1cncc(C2CCCC2)c1	75840502	WSAFCRLBAFJPTN-UHFFFAOYSA-N	147.221	2.739	0	30	AFAC	
N[C@@H](C1CCCCC1)C1CCC1	83121635	LOXLLFUOQXHVBF-NSHDSACASA-N	167.296	2.694	0	30	AFAC	
Cc1csc2ccc(CN)cc12	107126065	ZKDBSLNAQMHXBW-UHFFFAOYSA-N	177.272	2.668	0	30	AFAC	
CN[C@H]1CCC[C@H]1Cc1ccccc1	48770199	JNZXFGOAOGHIRV-STQMWFEESA-N	189.302	2.617	0	30	AFAC	in-vitro
CC1=C[C@@H]2[C@@H](CC1)C2(C)C	100296557	IBVJWOMJGCHRRW-RKDXNWHRSA-N	136.238	2.999	0	30	AFAC	biogenic,in-man
CC/C=C/CCC(C)(C)O	5761877	LGAOBFAFWKTUEZ-AATRIKPKSA-N	142.242	2.504	0	30	AFAC	
CCC[C@@H](C)/C=C/C(=O)CC	38645552	JBOKYJTTWHKTAU-FCZSHJHJSA-N	154.253	2.958	0	30	AFAC	
CC(C)=Cc1cncc(C)c1	39051876	ORWYDLYKSUAGFV-UHFFFAOYSA-N	147.221	2.813	0	30	AFAC	
Cc1ccc(OBr)cc1	148781255	IOXVVTRONYJDJZ-UHFFFAOYSA-N	187.036	2.684	0	30	AFAC	
C[C@H]1CCCc2ncsc21	39134763	AGHTUFAETQMGJD-LURJTMIESA-N	153.250	2.583	0	30	AFAC	
FC(F)=CC(F)(F)Cl	111341437	AYXCWSNLDUYPCX-UHFFFAOYSA-N	148.486	2.598	0	30	AFAC	
CCC(CC)(CN)c1ccc(F)cc1	37934538	MFMDEWUKBFLACO-UHFFFAOYSA-N	195.281	2.842	0	30	AFAC	in-vitro
Cc1cccc([C@@H]2CCNC2(C)C)c1	51954817	LJORLWDLVTXYBV-LBPRGKRZSA-N	189.302	2.851	0	30	AFAC	
CC(C)c1cccc([C@H](C)N)c1	68890678	ORMTYHTVUJVAEE-VIFPVBQESA-N	163.264	2.830	0	30	AFAC	
CC(C)[C@@H]1CCc2ccccc2[C@H]1N	95829366	UQOQNUSKWSMPJT-AAEUAGOBSA-N	189.302	2.905	0	30	AFAC	
CC[C@H](C)c1ccc(CN)cc1	41167796	XFIMXGNMAFZZRU-VIFPVBQESA-N	163.264	2.659	0	30	AFAC	
Fc1cc(F)c2oc(Cl)nc2c1	52066152	KCSWFPYPFMHULB-UHFFFAOYSA-N	189.548	2.759	0	30	AFAC	
CCCOC(=O)CC1CCCCC1	5835341	QZQLNUYDNNRPMA-UHFFFAOYSA-N	184.279	2.910	0	30	AFAC	
CC(C)(C)[C@H]1CCCC[C@@]1(C)N	37377009	XAQSEEZRIWROOP-MWLCHTKSSA-N	169.312	2.940	0	30	AFAC	
Cc1ccc2ccc(O)nc2c1Cl	300888810	ODZHNULARMFDFO-UHFFFAOYSA-N	193.633	2.902	0	30	AFAC	
C/C=C/C=C/C(OCC)OCC	2510128	PDAPABBBKRHCMD-NUXDXBQRSA-N	170.252	2.518	0	30	AFAC	
CCN(CC)[C@@H]1CCC[C@@H](C)C1	96341580	MBQIBVUQWGJDCJ-GHMZBOCLSA-N	169.312	2.907	0	30	AFAC	
C[C@H](OC=O)[C@@H]1CCCC(C)(C)C1	6021149	NFASPEPDTMCBEN-VHSXEESVSA-N	184.279	2.764	0	30	AFAC	
C[C@@H](N)c1cc2cccc(F)c2o1	37034701	ZHXVJVZBABOKCU-ZCFIWIBFSA-N	179.194	2.592	0	30	AFAC	in-vitro
Nc1ccc(Cl)c(OC(F)F)c1	69635170	SUVIQAGOOXDQMH-UHFFFAOYSA-N	193.580	2.524	0	30	AFAC	in-vitro
CC(=O)C12CC(c3ccccc3)(C1)C2	196234982	FNXXQRPZPJTYDU-UHFFFAOYSA-N	186.254	2.697	0	30	AFAC	
CC(=O)C[C@@H]1CCCCCCC1=O	34329797	REGAJTKYVCJGQB-JTQLQIEISA-N	182.263	2.505	0	30	AFAC	
c1cnc2ccc(-c3ncc[nH]3)cc2c1	62802499	GYVRUUYYBACPIP-UHFFFAOYSA-N	195.225	2.625	0	30	AFAC	
C[C@H](CO)C12CC3CC(CC(C3)C1)C2	84348492	SHTQGIUWCSSHLR-HIVKSXORSA-N	194.318	2.831	0	30	AFAC	
CC(C)=C=C1[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	139059287	POLWZXLXTXJUKO-GAIPPQHRSA-N	158.244	2.930	0	30	AFAC	
Cc1ccc(CCC#N)s1	145043453	ZFAKEJYYIHAMFH-UHFFFAOYSA-N	151.234	2.513	0	30	AFAC	
CC(C)c1ccc(C[C@H](C)N)cc1	11596643	CORKPPLFQPYRLN-JTQLQIEISA-N	177.291	2.700	0	30	AFAC	in-vitro
c1nc2cc3sccc3cc2[nH]1	45238478	MRAQQLHWDGZMIY-UHFFFAOYSA-N	174.228	2.778	0	30	AFAC	
CCC/C=C/CCCCC(=O)O	33839282	IZOFWCYKCWUJBY-SNAWJCMRSA-N	170.252	2.988	0	30	AFAC	endogenous,in-man
CC1=CC[C@H]([C@H](C)CCO)CC1	5457544	JTVKFAPEIBMMHX-MNOVXSKESA-N	168.280	2.751	0	30	AFAC	
C[C@H](N)c1cc2cccc(F)c2o1	37034700	ZHXVJVZBABOKCU-LURJTMIESA-N	179.194	2.592	0	30	AFAC	in-vitro
COc1ccc2cc(F)ccc2c1	39119976	UJQOYDMIMQIDBY-UHFFFAOYSA-N	176.190	2.988	0	30	AFAC	
Brc1ccc2ccccn12	71477134	WGQGGEAQSAQDAR-UHFFFAOYSA-N	196.047	2.702	0	30	AFAC	
CC1CCC([C@@H]2CCCCN2)CC1	33608785	JBVLZTOPFKHUJA-MCIGGMRASA-N	181.323	2.955	0	30	AFAC	
C[C@@H]1CO[C@]2(CCCC[C@@H]2C)C1	38644794	RVMIUSPWOCZIGQ-GARJFASQSA-N	168.280	2.992	0	30	AFAC	
C[C@]1(Cc2cccc(F)c2)CCCN1	85697707	BTEJEOMPFZNDFK-GFCCVEGCSA-N	193.265	2.510	0	30	AFAC	
C=Cc1cccc(C)c1C	2012373	HLOUDBQOEJSUPI-UHFFFAOYSA-N	132.206	2.946	0	30	AFAC	in-vitro
CC/C=C\CCO[C@H](CC)OC	38652360	LDUYDLGCMTVIIO-JYESYGNLSA-N	172.268	2.742	0	30	AFAC	
FC(F)c1cnc(Cl)s1	212413976	DUYYAYCSJXMAMX-UHFFFAOYSA-N	169.583	2.734	0	30	AFAC	
CCC(C)(C)NC(C)(C)CC	2389306	SNHZNFDWSYMNDN-UHFFFAOYSA-N	157.301	2.953	0	30	AFAC	
CC(C)c1ccc2occc(=O)c2c1	2573977	JAOKDOBMLZKVKM-UHFFFAOYSA-N	188.226	2.916	0	30	AFAC	
Nc1ccc(C2=CCCCC2)nc1	44121502	OLIGLPOPFCSXNE-UHFFFAOYSA-N	174.247	2.621	0	30	AFAC	
CC1(C)CCCC[C@H](C(=O)O)C1	2265384998	ORHOKPIIXIZAAH-QMMMGPOBSA-N	170.252	2.678	0	30	AFAC	
CC(C)(C)[C@H]1CCCCC(=O)O1	5354688	GFKHGDDHRNDUDP-MRVPVSSYSA-N	170.252	2.518	0	30	AFAC	
CC[C@@H](C)c1ccc(CO)cc1	34070898	RJRZIUAHNFBHHU-SECBINFHSA-N	164.248	2.692	0	30	AFAC	in-vitro
CC[C@@H](N)c1cc(C)cc(C)c1	37746145	JQGUQLQRSSODPY-LLVKDONJSA-N	163.264	2.713	0	30	AFAC	
CC(C)(C)c1c[nH]c(=S)o1	78210654	OVEGODRUHBMZLX-UHFFFAOYSA-N	157.238	2.635	0	30	AFAC	in-vitro
CC(=O)O[C@H](C)c1ccc(C)cc1	5832751	HOKHCDLSYKTSOU-SECBINFHSA-N	178.231	2.619	0	30	AFAC	
CCC/C=C/COC(=O)[C@@H](C)CC	33838365	SXJKRFLZGRFPBD-JARNTUPDSA-N	184.279	2.932	0	30	AFAC	endogenous,in-man
CCC[C@@H]1O[C@H](C)OC[C@H]1CC	255967485	CPEQHADXYXIWJL-BBBLOLIVSA-N	172.268	2.574	0	30	AFAC	
C/C=C/CCc1ccccn1	31302607	SKHYVKHUYKQNJE-NSCUHMNNSA-N	147.221	2.590	0	30	AFAC	
C[C@]12CCC[C@@]1(C)[C@H](OC=O)CC2	38637470	VXKBEDMIXDHHKT-MXWKQRLJSA-N	182.263	2.518	0	30	AFAC	
C[C@@H]1CNCc2c(Cl)cccc21	39255908	KMFQOPFKQGEQNM-SSDOTTSWSA-N	181.666	2.547	0	30	AFAC	
c1cc2c3c(c1)NCC[C@H]3CCC2	88613652	MOKQEVNZBIAXIF-SNVBAGLBSA-N	173.259	2.922	0	30	AFAC	in-vitro
CC(C)(C)Oc1cc(Cl)ccn1	91364352	LUCAYRMOGSDYNL-UHFFFAOYSA-N	185.654	2.912	0	30	AFAC	
O[C@@H]1CC[C@@H]1c1ccc(Cl)cc1	238660803	JHIPWBBIZWGZBH-NXEZZACHSA-N	182.650	2.578	0	30	AFAC	
C[C@@]12CCC[C@@H]1C2(Cl)Cl	95923693	VQTIIEKRENLEHZ-NTSWFWBYSA-N	165.063	2.980	0	30	AFAC	
CC(C)CCC[C@@H](C)[C@H](C)O	5440957	XCWMPEYBKUYTLZ-ZJUUUORDSA-N	158.285	2.830	0	30	AFAC	
CCc1ccc2cccnc2c1	13232930	UHZSEKVLMCZMTR-UHFFFAOYSA-N	157.216	2.797	0	30	AFAC	
CC(C)[C@@H]1NCCc2ccc(F)cc21	52095572	BZVYNPMWSGMUCJ-LBPRGKRZSA-N	193.265	2.669	0	30	AFAC	in-vitro
CCC[C@@H]1CCCC[C@H]1CN	83825346	AAFUCSWEFOUMQC-ZJUUUORDSA-N	155.285	2.552	0	30	AFAC	
COc1ccc2c(c1)[nH]c1cnccc12	14684215	LMDPJJFWLNRVEH-UHFFFAOYSA-N	198.225	2.725	0	30	AFAC	biogenic,in-vivo
COc1sccc1Br	38916656	ROFXCQFBPVZYIH-UHFFFAOYSA-N	193.065	2.519	0	30	AFAC	in-vitro
C[C@@H](CCCc1ccccc1)C(=O)O	39650964	ASZIHXOIQJBLRA-JTQLQIEISA-N	192.258	2.730	0	30	AFAC	in-vitro
COc1ccnc2c(Cl)cccc12	77255334	KOSKDRAIQZZBDR-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
C[C@@H](N)c1cccc(OC(C)(C)C)c1	83825400	ZDOUTQWLXKPPQX-SECBINFHSA-N	193.290	2.884	0	30	AFAC	
CCCC(CCC)[C@H](C)N	2000599	NQSPPNBXGFXJHQ-QMMMGPOBSA-N	143.274	2.550	0	30	AFAC	
CC[C@H](C(=O)O)C(C)(C)CC	17572292	BXLOJWIDHZWBOD-SSDOTTSWSA-N	158.241	2.533	0	30	AFAC	
c1csc(C2CCCC2)n1	39134454	WOQYIBOZNROQES-UHFFFAOYSA-N	153.250	2.801	0	30	AFAC	
O=C(O)[C@@H]1CCC2=C(CCCC2)C1	21995882	FLDNUKAJQPKKMD-SNVBAGLBSA-N	180.247	2.742	0	30	AFAC	
CC[C@@H](C)C(=O)O[C@H](C)C(C)C	33608158	AVTPHFBHRSGVRP-RKDXNWHRSA-N	172.268	2.620	0	30	AFAC	
COC(=O)c1ccc(C)cc1C1CC1	2265385273	ZNQOBBQQCWKFME-UHFFFAOYSA-N	190.242	2.659	0	30	AFAC	
Clc1cc(Cl)c2ncncc2c1	5425762	YZAFUDFTSSXWBD-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
CC1(C)NCC[C@H]1c1ccccc1	51954801	MHHHPJJEUYLYOO-NSHDSACASA-N	175.275	2.542	0	30	AFAC	
CCC[C@@H](C)C[C@@H](C)C(=O)OC	96334628	RDGCVYZEFBLREA-RKDXNWHRSA-N	172.268	2.622	0	30	AFAC	
CC(C)[C@H]1NCC[C@@H]1c1ccccc1	82786576	SSSKJUZHKJLCDA-CHWSQXEVSA-N	189.302	2.788	0	30	AFAC	
Oc1ccc(Oc2ccncc2)cc1	37674449	JPVVRFKXDFIJLM-UHFFFAOYSA-N	187.198	2.580	0	30	AFAC	in-vitro
CC1=CC[C@@H]([C@@H](C)CCO)CC1	5457628	JTVKFAPEIBMMHX-WDEREUQCSA-N	168.280	2.751	0	30	AFAC	
CCOC(=O)c1ccccc1N=[N+]=[N-]	39408302	RUFXXUICVBVRCX-UHFFFAOYSA-N	191.190	2.805	0	30	AFAC	
C/C=C/Cc1ccsc1	33844636	ZMTMGBWXXSHXHO-NSCUHMNNSA-N	138.235	2.867	0	30	AFAC	
C[C@H](O)[C@@H]1CCC[C@H]2CCCC[C@@H]21	38645969	RWNIDCZYUGZZQU-USZNOCQGSA-N	182.307	2.974	0	30	AFAC	
Cc1ccc(-c2ccc(CO)cn2)cc1	39927635	QBRSUCQSDKNINU-UHFFFAOYSA-N	199.253	2.549	0	30	AFAC	
COc1cccc(C(C)=O)c1Cl	84449251	YNLYVRSMVSAKNW-UHFFFAOYSA-N	184.622	2.551	0	30	AFAC	in-vitro
C[C@@H](N)Cc1ccc(C(C)(C)C)cc1	11596662	PYIVLZVGWKGCGG-SNVBAGLBSA-N	191.318	2.874	0	30	AFAC	
CCCC[C@]1(C)OCC[C@@H](C)O1	34064572	OJNPEUTUBVMNQK-NXEZZACHSA-N	172.268	2.718	0	30	AFAC	
NC1CC(c2ccc(F)c(Cl)c2)C1	87199522	FSMRURMJWBDLAZ-UHFFFAOYSA-N	199.656	2.684	0	30	AFAC	
C=COCCCCCCOC=C	2557031	JOSFJABFAXRZJQ-UHFFFAOYSA-N	170.252	2.867	0	30	AFAC	
CC1=CCO[C@@H](CC(C)C)C1	5767060	GQJUQRHPTSAQNQ-JTQLQIEISA-N	154.253	2.768	0	30	AFAC	
c1occ2cc3oncc3cc12	96330647	YQRCDOXWVGQXNF-UHFFFAOYSA-N	159.144	2.574	0	30	AFAC	
CC(=O)[C@@H]1CC=C(C)C[C@H]1C	39069866	NSSYDXAUQCDKLI-PSASIEDQSA-N	152.237	2.568	0	30	AFAC	
C[C@H](CCCN)c1ccccc1	44397576	KCJVNRYHSHVJBB-SNVBAGLBSA-N	163.264	2.529	0	30	AFAC	
C[C@H](N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3	2265269881	UBCHPRBFMUDMNC-IHDQXYMRSA-N	179.307	2.550	0	30	AFAC	
C/C=C/c1ccccc1C=O	39351704	GMCCYLYNCRYFNB-GORDUTHDSA-N	146.189	2.532	0	30	AFAC	
CCCc1nc(C)c(C)s1	32153276	VCGGTZJUUXVOOJ-UHFFFAOYSA-N	155.266	2.712	0	30	AFAC	endogenous,in-man
CCNC(=O)[C@H](CC(C)C)[C@H](C)CC	33506917	QVCDGEQFSCTPBS-GHMZBOCLSA-N	199.338	2.831	0	30	AFAC	
CC(C)C(=O)O[C@@H]1CC[C@H]2CCC[C@@H]21	38646144	GSLWKPBSLJVOJM-OUAUKWLOSA-N	196.290	2.764	0	30	AFAC	
CC[C@@H]1CNc2cc(C)c(C)cc2N1	57923058	KCXPQGIMMOBELQ-SNVBAGLBSA-N	190.290	2.919	0	30	AFAC	
C[C@H](C(=O)O)[C@@H](C)C1CCCCC1	74282861	HXSPVOMVPFFKNL-BDAKNGLRSA-N	184.279	2.924	0	30	AFAC	
CC1(C)CCc2ccccc2[C@@H]1N	83255052	BXNUTDVMNFQGLN-NSHDSACASA-N	175.275	2.659	0	30	AFAC	in-vitro
NCCCCCCCC(F)(F)F	616572186	KRZNTDYMSHJWQI-UHFFFAOYSA-N	183.217	2.848	0	30	AFAC	
C1CC(=C2CCC2)C1	2033808	ANQVAFUCYRTKOQ-UHFFFAOYSA-N	108.184	2.651	0	30	AFAC	
C=Cc1ncc(Cl)cc1F	91692958	SFJFCEGLJUMGQH-UHFFFAOYSA-N	157.575	2.517	0	30	AFAC	
CC/C=C\CCCC(=O)OCC	98090626	CTLQABFCRGVNEH-WAYWQWQTSA-N	170.252	2.686	0	30	AFAC	
CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@@H]21	606573401	ATTDNHNDBNMYBQ-CSYMLDBXSA-N	178.275	2.624	0	30	AFAC	
CC[C@@H]1C[C@H](C(C)=O)C1(C)C	1996267	XNOFWVNVNSRMKB-RKDXNWHRSA-N	154.253	2.648	0	30	AFAC	
CCCC[C@@H](C)CCCO	33506404	MWWKESKJRHQWEF-SECBINFHSA-N	144.258	2.585	0	30	AFAC	
COc1ccc2c(c1Cl)NCCC2	214069887	WTXBRPICEXPKIW-UHFFFAOYSA-N	197.665	2.707	0	30	AFAC	
CC(C)C[C@H]1C[C@H](C)CCO1	6030944	LETLQGKRPMMKKC-ZJUUUORDSA-N	156.269	2.848	0	30	AFAC	
Cc1ccoc1C(=O)CC(C)C	15150836	MYPGRLGQLDFZMK-UHFFFAOYSA-N	166.220	2.817	0	30	AFAC	biogenic,in-vitro
CC(=O)C1C(C)(C)CC1(C)C	17417380	COBIQFGVKUDFNG-UHFFFAOYSA-N	154.253	2.648	0	30	AFAC	
Fc1ccc(NCC2CC2)cc1	37118305	PZIUQZNOFXTYFM-UHFFFAOYSA-N	165.211	2.648	0	30	AFAC	
N[C@H]1CC[C@H](c2ccccc2)CC1	101197215	SJISCEAZUHNOMD-TXEJJXNPSA-N	175.275	2.672	0	30	AFAC	
C1=CC=C2C=CC=C(C=C1)C2	111347567	PVDVWMOTLDWVRK-UHFFFAOYSA-N	142.201	2.925	0	30	AFAC	
CC(C)CCc1cccc(C(=O)O)c1	114703563	KNXKKISEFAKGGS-UHFFFAOYSA-N	192.258	2.973	0	30	AFAC	
COc1ccc(-c2ccns2)cc1	1703415	NCMUGVVJXKADJR-UHFFFAOYSA-N	191.255	2.819	0	30	AFAC	
Cc1ccc(CCC(C)C)cn1	32132918	HCWRYGVKWIWVQM-UHFFFAOYSA-N	163.264	2.979	0	30	AFAC	
CC1(C)CC(CN)(c2ccccc2)C1	77274770	ZLIKYKRWENVWHA-UHFFFAOYSA-N	189.302	2.703	0	30	AFAC	
c1ccc2nc(-c3c[nH]cn3)ccc2c1	14516351	ZEWABKLRHRCSNJ-UHFFFAOYSA-N	195.225	2.625	0	30	AFAC	
C[C@H]1Cn2c(nc3ccccc32)S1	32224182	LBZLKJGXGZFMDA-ZETCQYMHSA-N	190.271	2.531	0	30	AFAC	
Cc1ccccc1-c1ccc(CO)cn1	35630069	BANWOQXKQJDUMZ-UHFFFAOYSA-N	199.253	2.549	0	30	AFAC	
CCC1(CC)CCCCC1=O	96333729	NPJUWQOZDGNZBE-UHFFFAOYSA-N	154.253	2.936	0	30	AFAC	
Cc1cnc(Cl)c2ccc(N)cc12	258303222	SNYOEBNDOCHYMI-UHFFFAOYSA-N	192.649	2.779	0	30	AFAC	
CC1CCC2(CCCC2=O)CC1	38854112	AJXUTHNIRHGFKU-UHFFFAOYSA-N	166.264	2.936	0	30	AFAC	
CCc1ccc(S)s1	100057351	UCSKCCDDRHOLEP-UHFFFAOYSA-N	144.264	2.599	0	30	AFAC	
CCCC[C@@](C)(CC)CO	2578875	DKYDBQBEFXCOJY-SECBINFHSA-N	144.258	2.585	0	30	AFAC	
CC(C)c1ccc(C[C@@H](C)N)cc1	11596639	CORKPPLFQPYRLN-SNVBAGLBSA-N	177.291	2.700	0	30	AFAC	in-vitro
CC1=CC[C@H](C(C)(C)OCCO)CC1	33604995	QKELXXNYILOTAV-NSHDSACASA-N	198.306	2.520	0	30	AFAC	
CCC[C@](C)(N)c1ccccc1	37415619	UYHZEICCELUQFG-NSHDSACASA-N	163.264	2.661	0	30	AFAC	
CCc1nc2c(OC)cccc2s1	45236116	JUUOYRAPBSDKLJ-UHFFFAOYSA-N	193.271	2.867	0	30	AFAC	
Fc1cc(F)c2nc(Cl)oc2c1	54932556	XGLHBIVAALRNIS-UHFFFAOYSA-N	189.548	2.759	0	30	AFAC	
CC(C)=CCc1cccc(O)c1	225653905	RCACWXWAQHFHOF-UHFFFAOYSA-N	162.232	2.901	0	30	AFAC	
O[C@H]1C[C@@H](c2ccccc2Cl)C1	299805162	AOYXOTUEOXFQIV-OCAPTIKFSA-N	182.650	2.578	0	30	AFAC	
Clc1ccccc1N1CCCC1	34077965	UCVASMRRCMIHAO-UHFFFAOYSA-N	181.666	2.940	0	30	AFAC	
CCCC/C=C\[C@@H]1C[C@@H]1C(C)=O	39072038	UWUUMAITUPWOHZ-GYHQZXBOSA-N	166.264	2.958	0	30	AFAC	
CCCC[C@@H](CC)CCNC(C)=O	39126018	ZYELAMDRQDHCGO-LLVKDONJSA-N	185.311	2.729	0	30	AFAC	
C[C@@H](CCCCCF)CC(=O)O	2040574	CMZDDIWNZWUROZ-QMMMGPOBSA-N	176.231	2.627	0	30	AFAC	
NCc1cccc(-c2ccsc2)c1	12370364	GBUXQFDNGWGBJH-UHFFFAOYSA-N	189.283	2.874	0	30	AFAC	in-vitro
C[C@@H]1CCCc2scc(C(=O)O)c21	149131824	AFGWDINTBSZMSP-ZCFIWIBFSA-N	196.271	2.886	0	30	AFAC	
C/C(=C\[C@H]1C[C@H]2C=C[C@H]1C2)[C@H](C)O	206407138	LUAIZEQJXRXHQC-PERBQONRSA-N	178.275	2.526	0	30	AFAC	
Cc1cc(C=O)cc(C(C)C)c1O	5765155	MZGYHGQVVFEMIG-UHFFFAOYSA-N	178.231	2.637	0	30	AFAC	
CCCc1n[nH]c2ccccc12	39134094	UAVBHTJZZHATBB-UHFFFAOYSA-N	160.220	2.515	0	30	AFAC	
C[C@@H]1CN[C@@H](c2cc(F)ccc2F)C1	3705074	BSJLJRRBCVRSIV-WRWORJQWSA-N	197.228	2.635	0	30	AFAC	
CCc1ccc2c(c1)[C@H](O)CCC2	19727025	AZWULXYNVPIBHD-GFCCVEGCSA-N	176.259	2.619	0	30	AFAC	
c1ccc2c3c(sc2c1)CNCC3	31924748	LOSHLRVJQKCQNH-UHFFFAOYSA-N	189.283	2.547	0	30	AFAC	
Sc1ccc2occc2c1	39136374	PPFDCKWSHHGOQP-UHFFFAOYSA-N	150.202	2.722	0	30	AFAC	
C1=CO[C@@H](c2ccccc2)C1	81952339	PQHIJMWKRKSDNQ-SNVBAGLBSA-N	146.189	2.662	0	30	AFAC	
CC1=C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	263589953	UWRAJMCLEUFSQH-XWLWVQCSSA-N	146.233	2.775	0	30	AFAC	
CCC[C@H](C)/C=C/C(=O)CC	38645558	JBOKYJTTWHKTAU-FLOXNTQESA-N	154.253	2.958	0	30	AFAC	
CC1(C)NCC[C@@H]1c1cccc(F)c1	51954816	HIPUXUJIBUVACT-LLVKDONJSA-N	193.265	2.681	0	30	AFAC	in-vitro
C/C=C(\CC)[C@H](C)C(=O)CC	137588208	RKUKVMWDOYEDAI-MOIHINDBSA-N	154.253	2.958	0	30	AFAC	
CC(=O)OC[C@H]1[C@@H](C)[C@H](C)CC[C@H]1C	238790162	YHSAULCEFFMJLK-MWGHHZFTSA-N	198.306	2.868	0	30	AFAC	
CC(=O)[C@H](C)C(=O)[C@@H](C)CC=C(C)C	33637416	UQFBGHSPOHCDIM-UWVGGRQHSA-N	196.290	2.773	0	30	AFAC	
CCNC(=O)[C@]1(C(C)C)CCC[C@@H]1C	5852725	XDJYXLAMICXHRP-JQWIXIFHSA-N	197.322	2.585	0	30	AFAC	
O=C1CSc2c(Cl)cccc21	39410732	NXWVBVPOSZSGMT-UHFFFAOYSA-N	184.647	2.628	0	30	AFAC	
CN[C@@H]1CCC[C@@H]1Cc1ccccc1	48770193	JNZXFGOAOGHIRV-CHWSQXEVSA-N	189.302	2.617	0	30	AFAC	in-vitro
C[C@@H]1C=C[C@H]2C[C@H]1C2(C)C	218894929	XJBOZKOSICCONT-HRDYMLBCSA-N	136.238	2.855	0	30	AFAC	
CC(=O)CC[C@@H]1CC1(Cl)Cl	390822090	BDQNPCRVSFVTPX-ZCFIWIBFSA-N	181.062	2.549	0	30	AFAC	
CCC(C)(C)[C@H](C)CC(=O)O	17707384	WIXZIVKKZIBQKF-SSDOTTSWSA-N	158.241	2.533	0	30	AFAC	
CCC(=O)O[C@@H]1CC[C@H]2CCC[C@@H]21	38646128	BTWFKGTZSZVEEX-KXUCPTDWSA-N	182.263	2.518	0	30	AFAC	
N[C@H](CCC1CCC1)c1cccnc1	398641309	ADZAEQRIUWIVMM-GFCCVEGCSA-N	190.290	2.662	0	30	AFAC	
C[C@@H]1CCN=C(c2ccccc2)S1	2044928	ZCSGQUKVHWZQJP-SECBINFHSA-N	191.299	2.959	0	30	AFAC	
CC(C)[C@H]1OC(C)(C)OCC1(C)C	2569939	WVYKHQRCBWWGFK-SECBINFHSA-N	186.295	2.820	0	30	AFAC	
C[C@@H](O)c1cc(F)ccc1Cl	95637108	FIYGPNJJPRDZHO-RXMQYKEDSA-N	174.602	2.532	0	30	AFAC	
C[C@H](CC(C)(C)C)[C@]12C[C@H]1COC2=O	604970906	FOHDPKZXJXMQGV-VDDIYKPWSA-N	196.290	2.622	0	30	AFAC	
C/C=C(/C)[C@H]1CCC(C)(C)O1	5132601	LPEYLSKLVYWOEQ-BZJXQOFCSA-N	154.253	2.910	0	30	AFAC	endogenous,in-man
c1ccc(-c2nccc3c2CCC3)nc1	35940134	QIPFTCOCCRPPSN-UHFFFAOYSA-N	196.253	2.632	0	30	AFAC	
COc1ccc(C2(F)CC2)cc1	219393406	KBRCICDVNRNDJX-UHFFFAOYSA-N	166.195	2.654	0	30	AFAC	
CC(C)[C@@H]1OC(=O)C[C@@H]2CCCC[C@@H]21	238790657	VODJLKMFVDDWEY-NHCYSSNCSA-N	196.290	2.764	0	30	AFAC	
CC[C@@H](C)CCCCC(=O)OC	2578928	MMQPDXPEMSYPFH-SECBINFHSA-N	172.268	2.766	0	30	AFAC	
Cc1cc(C)c2c(n1)C[C@H](C)CC2	39111379	YZNFGGPPQRELTQ-MRVPVSSYSA-N	175.275	2.823	0	30	AFAC	
Nc1cccc2ccn(C(F)F)c12	306385276	BESYIEBGZSVQDU-UHFFFAOYSA-N	182.173	2.619	0	30	AFAC	
COC(=O)c1ccc2occ(C)c2c1	38325138	YLUVPQNPAOZIHY-UHFFFAOYSA-N	190.198	2.528	0	30	AFAC	
CC1(C)CC(=O)[C@@H]1c1ccccc1	215313777	VOPKZXHBZINPAK-NSHDSACASA-N	174.243	2.769	0	30	AFAC	
CC(=O)CCC(C)=C(C)C	1845825	HASNVACCRLSDMU-UHFFFAOYSA-N	140.226	2.712	0	30	AFAC	
Cc1cncc2c(Cl)c[nH]c12	14986188	HJKREOFXHVJMBU-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
CC(C)CCc1ccccc1N	39947609	RFVAXXMMLNCSIJ-UHFFFAOYSA-N	163.264	2.857	0	30	AFAC	in-vitro
Nc1ccc(O)c2cc(Cl)ccc12	238606326	IWCWSSSQRQNRHW-UHFFFAOYSA-N	193.633	2.781	0	30	AFAC	
Fc1ccccc1NC1CCC1	44480097	HBMNSRPTBXGGQS-UHFFFAOYSA-N	165.211	2.790	0	30	AFAC	
CCCCCCOc1nccnc1C	223740481	IOTVUKNWZQTXFS-UHFFFAOYSA-N	194.278	2.744	0	30	AFAC	
ONc1ccc2ccccc2c1	1845977	JGXYZXHJZJYHPW-UHFFFAOYSA-N	159.188	2.641	0	30	AFAC	
c1cc2c3c(c4nc[nH]c4cc3c1)CC2	95922959	RKWZQRMCOMNVPY-UHFFFAOYSA-N	194.237	2.815	0	30	AFAC	
O=Cc1ccc2c(ccn2C2CC2)c1	216809997	HJWJJYFKKFDNQN-UHFFFAOYSA-N	185.226	2.789	0	30	AFAC	
CCc1cc(Cl)cc(C(=O)O)c1	141167394	MFUNAASCQALZQV-UHFFFAOYSA-N	184.622	2.601	0	30	AFAC	
N[C@H]1CCC[C@@H]1c1ccccc1Cl	60714283	GNPPIVFFQGMMCI-KOLCDFICSA-N	195.693	2.935	0	30	AFAC	in-vitro
OCCC1CCCCCCC1	39643786	RKASTVFCFAUCIG-UHFFFAOYSA-N	156.269	2.729	0	30	AFAC	
CC(C)(C)CC1CC(C(=O)O)C1	144118481	BPOLGHJTIOTDHY-UHFFFAOYSA-N	170.252	2.533	0	30	AFAC	
O=C1CC[C@@H](c2ccccc2F)C1	32007077	NAMVLGXNAYXYMG-MRVPVSSYSA-N	178.206	2.662	0	30	AFAC	
CC(C)[C@@H]1OC(=O)C[C@H]2CCCC[C@@H]12	38636378	VODJLKMFVDDWEY-FOGDFJRCSA-N	196.290	2.764	0	30	AFAC	
CCc1cnc(CC(C)C)c(C)n1	39114109	NSUZNJBCWAYJHZ-UHFFFAOYSA-N	178.279	2.546	0	30	AFAC	
Cc1ccc2c(Cl)nccc2n1	104398062	QMCJTGPHAVSUPH-UHFFFAOYSA-N	178.622	2.592	0	30	AFAC	
Cc1cccc(O)c1C(C)C	2003922	AZXBHGKSTNMAMK-UHFFFAOYSA-N	150.221	2.824	0	30	AFAC	
CCOC(=O)c1ccsc1Cl	47203081	SZFNBOZFFBTWLL-UHFFFAOYSA-N	190.651	2.578	0	30	AFAC	
O[C@@H]1CCCC[C@H]1c1ccccc1F	53751470	OFDQYRMHMRJZQZ-CMPLNLGQSA-N	194.249	2.844	0	30	AFAC	
CC(=O)c1cccn1Cc1ccccc1	85832621	ZXKCNDMXROKKRO-UHFFFAOYSA-N	199.253	2.739	0	30	AFAC	
CC1(C)CNc2cccc(F)c21	96028823	RYVMOOSJCPUJCQ-UHFFFAOYSA-N	165.211	2.529	0	30	AFAC	
CCCC(CCC)[C@@H](C)NC(C)=O	2005160	JZCHJJOTIZFWJJ-SECBINFHSA-N	185.311	2.727	0	30	AFAC	
C[C@]12CCC[C@](C)(CC1)C2=O	5750882	MFKQEGZHSFZHAH-AOOOYVTPSA-N	152.237	2.546	0	30	AFAC	
CCC/C=C/CO[C@H](C)OCC	32219592	UMAFJFXCURZISP-QROSGCPLSA-N	172.268	2.742	0	30	AFAC	
CCOC(=O)/C(C)=C/C(C)(C)C	34599248	FJSPLBAXDGTACK-BQYQJAHWSA-N	170.252	2.542	0	30	AFAC	
CC(C)c1cc(O)ccc1N=O	34727829	CBFNVMRJXHRYSY-UHFFFAOYSA-N	165.192	2.914	0	30	AFAC	
CC(=O)OC[C@@H]1[C@H](C)CC[C@@H](C)[C@H]1C	31352085	YHSAULCEFFMJLK-DNRKLUKYSA-N	198.306	2.868	0	30	AFAC	
Cc1cccc([C@@H]2CCC(=O)C2)c1	32006744	PHSRAAHWTNDHIY-LLVKDONJSA-N	174.243	2.832	0	30	AFAC	
CC(=O)[C@@H]1CCC(C)=C[C@@H]1C	39069834	LXWLBFXNZBZRMK-WCBMZHEXSA-N	152.237	2.568	0	30	AFAC	
Fc1ccc(-c2ccns2)cc1	96327344	BTBUOLSTHUUBOS-UHFFFAOYSA-N	179.219	2.949	0	30	AFAC	
Cc1cccnc1[C@H]1CCCC(=O)C1	216658855	BNCWUMAHYSXYHP-JTQLQIEISA-N	189.258	2.617	0	30	AFAC	in-vitro
Oc1cccc(C(F)(F)C(F)F)c1	6092459	CJOMMKCFZVBNDK-UHFFFAOYSA-N	194.127	2.749	0	30	AFAC	
C/C=C/[C@H](C)CCC	110491854	SVGLFIBXFVQUQY-JQTRYQTASA-N	112.216	2.999	0	30	AFAC	
Cc1cc(F)cc(C)c1S	217560863	WMUBERLZPXKQLZ-UHFFFAOYSA-N	156.225	2.731	0	30	AFAC	
CCCC[C@H](CC)CON=O	5822152	DAQIQPHKWNXNKB-QMMMGPOBSA-N	159.229	2.901	0	30	AFAC	
CC(C)(C)Oc1ccnc(Cl)c1	82605445	FHFRAORDFDWYFY-UHFFFAOYSA-N	185.654	2.912	0	30	AFAC	
CC(=O)c1ccc(C(C)(C)C)nc1	196099629	MPJQQCMTOSLRJC-UHFFFAOYSA-N	177.247	2.582	0	30	AFAC	
CCC[C@H](C)COC(=O)C(C)C	32218658	VXQWSPZASJTSMH-VIFPVBQESA-N	172.268	2.622	0	30	AFAC	
N[C@@H](CC1CCCC1)c1cccnc1	53817117	NDWMOOWCGKLQPY-LBPRGKRZSA-N	190.290	2.662	0	30	AFAC	
Cc1cc(Cl)cc2c1CCC[C@H]2N	104508664	SZMHVFIDEZYARR-LLVKDONJSA-N	195.693	2.985	0	30	AFAC	
Oc1coc2cc3c(cc12)CCC3	2265339955	OHWSNKZUZAZXIH-UHFFFAOYSA-N	174.199	2.627	0	30	AFAC	
CCOC(=O)C(C)(C)c1cccs1	52248323	GBSWEVAPDCNYQK-UHFFFAOYSA-N	198.287	2.589	0	30	AFAC	in-vitro
CC1(C)CCc2ncccc2C1	205541140	BJDZUYHKCJMYFB-UHFFFAOYSA-N	161.248	2.597	0	30	AFAC	
CC1=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1CO	306601127	JWDLWDVSDATNLE-JZRPKSSGSA-N	192.302	2.607	0	30	AFAC	
CC1(C)CCC(C)(C)C(=O)C1	34370557	RVCYFEYJEAXCIZ-UHFFFAOYSA-N	154.253	2.792	0	30	AFAC	
CCCC(=O)c1ccsc1	37464048	BBHQDWLWFUEEIA-UHFFFAOYSA-N	154.234	2.731	0	30	AFAC	in-vitro
CC(=O)C1(Cl)CCCCC1	84253319	WQEGOBASKMQOEJ-UHFFFAOYSA-N	160.644	2.517	0	30	AFAC	
COc1cccc(Cc2ccncc2)c1	32234393	IYGPSEOOQIPIGY-UHFFFAOYSA-N	199.253	2.681	0	30	AFAC	
CC(C)c1c(F)cccc1C(=O)O	306820297	MRVSWLWNKPJHSC-UHFFFAOYSA-N	182.194	2.647	0	30	AFAC	
Cc1ccc(C(C)C)cn1	32167406	WXASMDVSGYHPAH-UHFFFAOYSA-N	135.210	2.513	0	30	AFAC	in-vitro
NCC(C1CCCC1)C1CCCC1	82874561	HXYWOZJTGSFJEY-UHFFFAOYSA-N	181.323	2.942	0	30	AFAC	
C=Cn1ccnc1-c1ccccc1	1840979	HAWZITGJTUAVQW-UHFFFAOYSA-N	170.215	2.651	0	30	AFAC	
Clc1cccc(C2CC2)n1	82407194	FHJUAUOFEVKXEL-UHFFFAOYSA-N	153.612	2.612	0	30	AFAC	in-vitro
C[C@H](N)c1ccc(C(F)(F)F)s1	82895387	LGPHUAZLZMPEML-BYPYZUCNSA-N	195.209	2.787	0	30	AFAC	
Cc1cc(C)c(S)s1	101912023	HGQSUHUSUFPSEK-UHFFFAOYSA-N	144.264	2.654	0	30	AFAC	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H](C)C(C)=C[C@H]12	267326183	HRIIZDLPCYHPGW-OJEZURLMSA-N	192.302	2.870	0	30	AFAC	
CC(C)(C)c1cccc(CC(=O)O)c1	19801594	DJSMFDOYDCEXMG-UHFFFAOYSA-N	192.258	2.611	0	30	AFAC	
CC(C)(C)NCCc1ccc(F)cc1	37927168	FZABYMCFIIAFQK-UHFFFAOYSA-N	195.281	2.756	0	30	AFAC	
Cc1nc2c(nc1C)[C@@H](C)C[C@@H]2C	45814396	MXNQURSDDQRSMD-BQBZGAKWSA-N	176.263	2.704	0	30	AFAC	
CNc1cc(F)cc(C(F)(F)F)c1	197671458	SXCROXAQUMYMRB-UHFFFAOYSA-N	193.143	2.886	0	30	AFAC	
CC1=C[C@H](CC(C)C)OCC1	5767374	DGADRHUEAJVDQN-JTQLQIEISA-N	154.253	2.768	0	30	AFAC	
Cc1cc(=S)ss1	6069656	LEPDMIYUICCABX-UHFFFAOYSA-N	148.277	2.848	0	30	AFAC	
CO[C@@H]1CC[C@H]2CCCC[C@@H]2C1	32182722	VAZPVBLNVHSTHM-GMTAPVOTSA-N	168.280	2.992	0	30	AFAC	
Cc1cc(-c2ccccc2)nc(C)n1	39121281	GZQRNCSNSHLCGX-UHFFFAOYSA-N	184.242	2.760	0	30	AFAC	
CC[C@@H]1C[C@]1(N)c1cccc(C)c1	86201998	PDMGEVAHVUYGPY-ZYHUDNBSSA-N	175.275	2.579	0	30	AFAC	in-vitro
c1ccc(Cc2cnsc2)cc1	409347	YEPBKWKFFVWMDX-UHFFFAOYSA-N	175.256	2.734	0	30	AFAC	
Cc1ccc(Cl)c2c(N)ccnc12	32099403	VOCPHKPDQGBTJX-UHFFFAOYSA-N	192.649	2.779	0	30	AFAC	
CCC[C@](C)(O)CC(C)C	5649037	QKRRAXACNUNGCF-VIFPVBQESA-N	144.258	2.584	0	30	AFAC	
C[C@@H](CCN)C1CCCCC1	34427847	LVOJPLUEOINCFY-VIFPVBQESA-N	155.285	2.552	0	30	AFAC	
CCSc1cccnc1Cl	306156417	BOAFKWLJKZWSLY-UHFFFAOYSA-N	173.668	2.847	0	30	AFAC	
COc1ccc(C(C)(C)C(C)=O)cc1	11833355	GPTKQSXOITXAQH-UHFFFAOYSA-N	192.258	2.562	0	30	AFAC	
CC(C)(C)c1ccc2cn[nH]c2c1	44185508	USDLOQNSGBTYCH-UHFFFAOYSA-N	174.247	2.860	0	30	AFAC	
c1scc2c1O[C@H]1CCCC[C@@H]1O2	71186781	TZDNJCPXSZYGHP-YUMQZZPRSA-N	196.271	2.831	0	30	AFAC	
CC[Si](CC)(CC)CCCN	195774053	XJZNCUDTWKPVBJ-UHFFFAOYSA-N	173.376	2.844	0	30	AFAC	
C[C@H](O)C[C@@H](C)c1ccccc1	33606744	LPZYYWRJFDZTJI-ZJUUUORDSA-N	164.248	2.561	0	30	AFAC	
CNCc1ccc(-c2ccco2)s1	12370358	REBAUXOPYFOJIE-UHFFFAOYSA-N	193.271	2.728	0	30	AFAC	in-vitro
Cc1ccc2cc[nH]c2c1C	14985850	NATXVTGOBMUXMM-UHFFFAOYSA-N	145.205	2.785	0	30	AFAC	in-vitro
CCCOC(=O)C1CCCCC1	31308557	UBEVLTHYAFYOEU-UHFFFAOYSA-N	170.252	2.520	0	30	AFAC	
COC(OC)[C@H](C)c1ccc(C)cc1	33608346	NHCQQYMXSJZMEO-SNVBAGLBSA-N	194.274	2.717	0	30	AFAC	
Cc1ccc(C(=O)O)cc1C1CC1	130322579	MMDBKFBZJYDDEH-UHFFFAOYSA-N	176.215	2.571	0	30	AFAC	
CC1(Oc2ccccc2)CSC1	39090073	WBYOQEXWUUZITB-UHFFFAOYSA-N	180.272	2.571	0	30	AFAC	
CCCC[C@H](NO)c1ccccc1	8700236	NZAFEZYPQXJNKN-NSHDSACASA-N	179.263	2.897	0	30	AFAC	
CC(=O)C1(C(=O)C2CCCCC2)CC1	38804751	BTFMJGBGELJYDV-UHFFFAOYSA-N	194.274	2.505	0	30	AFAC	
C[C@H]1NCCc2cc(Cl)ccc21	83660684	MPXZXQCXHQSKAT-SSDOTTSWSA-N	181.666	2.547	0	30	AFAC	
C1=CC2=Nc3ccc4nc[nH]c4c3C2=C1	100285276	SIKYZXVXUGWBJL-UHFFFAOYSA-N	193.209	2.602	0	30	AFAC	
Cc1cccc(C)c1N1CCC1	5161172	MHXYJRDWCLHKMY-UHFFFAOYSA-N	161.248	2.514	0	30	AFAC	
CNc1ccc(Cl)c(F)c1	42580148	MNPLABDQRUAQRJ-UHFFFAOYSA-N	159.591	2.521	0	30	AFAC	
CC[C@@H](C)C(C)(F)F	78238149	NSBQAUADNQVRNT-RXMQYKEDSA-N	122.158	2.688	0	30	AFAC	
C[C@]1(c2ccc(N)cc2)CC1(F)F	140758582	LMBZXKLSBLPQIF-SECBINFHSA-N	183.201	2.566	0	30	AFAC	
Nc1ccc(Cl)cc1C(F)F	143939764	BYUMXSZWNJWOAQ-UHFFFAOYSA-N	177.581	2.860	0	30	AFAC	
CC[C@@H](C(=O)O)C(C)(C)CC	17572290	BXLOJWIDHZWBOD-ZETCQYMHSA-N	158.241	2.533	0	30	AFAC	
O[C@H]1C=C(c2ccc(Cl)cc2)CC1	83548660	REKSRCNQORYVMW-LLVKDONJSA-N	194.661	2.878	0	30	AFAC	in-vitro
C[C@@H](CO)C12CC3CC(CC(C3)C1)C2	84348487	SHTQGIUWCSSHLR-TWJXAIAZSA-N	194.318	2.831	0	30	AFAC	
NCc1c(Cl)oc2ccccc12	134888024	CKJWWOSAKXXQQW-UHFFFAOYSA-N	181.622	2.545	0	30	AFAC	
Oc1cc(Cl)cc2[nH]ccc12	215605515	LDXFEDSBHZJLGC-UHFFFAOYSA-N	167.595	2.527	0	30	AFAC	
C[C@@H]1CC[C@@H](Oc2ccc(O)cc2)C1	39112202	IMCAYXFRKBPIOH-BXKDBHETSA-N	192.258	2.960	0	30	AFAC	
CC(C)C1(C)CCC(=O)CC1	91366101	VANNEPDUNCZRQO-UHFFFAOYSA-N	154.253	2.792	0	30	AFAC	
FC(F)(F)c1cccc2nccnc12	95616524	WZWVTXWJJYIZEM-UHFFFAOYSA-N	198.147	2.649	0	30	AFAC	
c1cc([C@@H]2NCC23CCC3)cs1	307060954	KEQHFBXMNAFETQ-VIFPVBQESA-N	179.288	2.563	0	30	AFAC	
Cc1cc(Cl)cc2c1NCCC2=O	82386137	AOCPZJOCCHRCCQ-UHFFFAOYSA-N	195.649	2.647	0	30	AFAC	
CC1(C)CCC(C)(C(=O)O)CC1	83778530	XGGZKBKOKROZMK-UHFFFAOYSA-N	170.252	2.678	0	30	AFAC	
CCCC[C@H]1CC(=O)C12CCC2	2265385184	MTUULPVDDOYGQT-VIFPVBQESA-N	166.264	2.936	0	30	AFAC	
CCC[C@H](C)CC[C@@H](C)N	1843699	JHLSRARFRAZKEV-DTWKUNHWSA-N	143.274	2.550	0	30	AFAC	
CCC/C=C/C(=O)OCCC(C)C	5819364	WLQBAWNOQKUECX-VOTSOKGWSA-N	184.279	2.932	0	30	AFAC	
CC(=O)Sc1cc(C)oc1C	6069856	LULNJORVPBVGRB-UHFFFAOYSA-N	170.233	2.535	0	30	AFAC	endogenous,in-man
CC[C@@H](C)CN1CCC[C@@H]1C	39080772	QMXBITFNOQOLMD-ZJUUUORDSA-N	155.285	2.517	0	30	AFAC	
C[C@H](O[C@H](C)CC(C)(C)C)[C@@H](C)O	140285930	HRCSWLFBZQYFSX-BBBLOLIVSA-N	188.311	2.597	0	30	AFAC	
COc1ccc2[nH]c3cnccc3c2c1	13535811	OIKFIPOMXWTXJJ-UHFFFAOYSA-N	198.225	2.725	0	30	AFAC	
C1=Cc2ccsc2SC1	39249576	DHKAFWKGBLDISJ-UHFFFAOYSA-N	154.259	2.867	0	30	AFAC	
O=C1CCCCCCCC(=O)CC1	96328843	QDEUSKVYKASGCW-UHFFFAOYSA-N	182.263	2.649	0	30	AFAC	
N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1	70637063	UYSCMAJCSNUILT-PWSUYJOCSA-N	193.265	2.811	0	30	AFAC	
Cc1cnc(Oc2ccccc2)cn1	114518412	KYLZWEIJLBGIKQ-UHFFFAOYSA-N	186.214	2.577	0	30	AFAC	
CC[C@](C)(O)/C=C\CC(C)C	17633295	DWBBJBOPPLCNKD-ZEBCKKTISA-N	156.269	2.750	0	30	AFAC	
CCC[C@H](CO)C[C@@H](C)CC	33605393	VZXWJVFQXZUFQS-UWVGGRQHSA-N	158.285	2.831	0	30	AFAC	
CC1(C)CCC(CCO)CC1	34414127	SVNRZNYAUYWNBY-UHFFFAOYSA-N	156.269	2.585	0	30	AFAC	
Cc1ccc(C2CCC(N)CC2)cc1	71500447	RYQPVSXRIFAFNB-UHFFFAOYSA-N	189.302	2.980	0	30	AFAC	
CC(C)[C@@H]1OC(=O)C[C@@H]2CCCC[C@H]21	256007142	VODJLKMFVDDWEY-UMNHJUIQSA-N	196.290	2.764	0	30	AFAC	
CC1(C)CCc2ccc(O)cc21	5454521	PAIGLICXCCZBCJ-UHFFFAOYSA-N	162.232	2.616	0	30	AFAC	
C[C@@H]1[C@@H]2CC[C@@]1(C)OC2(C)C	32225604	PNNPDYWCSNYYBG-KHQFGBGNSA-N	154.253	2.600	0	30	AFAC	
CC1(C)CCC(=O)c2ccoc21	238207760	IULUQHUJAQXAOY-UHFFFAOYSA-N	164.204	2.534	0	30	AFAC	
COCn1c(C)cc2ccccc21	83755729	DWPJNBINOXYLRH-UHFFFAOYSA-N	175.231	2.554	0	30	AFAC	in-vitro
CCCCOCCOC(C)(C)C	5821450	RLKKZSSOQABBHI-UHFFFAOYSA-N	174.284	2.618	0	30	AFAC	
C[C@@H](CCOC=O)CC(C)(C)C	6020636	MMANPPDMMOUQIX-VIFPVBQESA-N	172.268	2.622	0	30	AFAC	
CC(C)CCn1ncc(N)c1C(C)C	85634771	GDMXXUBTDGHZDI-UHFFFAOYSA-N	195.310	2.635	0	30	AFAC	
CCCC[C@H](CC)COC(=O)CF	2040808	FDEKGWKFHSSZFD-VIFPVBQESA-N	190.258	2.716	0	30	AFAC	
CC(=O)CC[C@]1(C)CCCCC1=O	21988039	GDDZYAPRXGBEDK-NSHDSACASA-N	182.263	2.505	0	30	AFAC	
C[C@H]1CCCN1c1ccccc1	21995195	QVVAILSOPPPFHW-JTQLQIEISA-N	161.248	2.675	0	30	AFAC	
NCC1CC(c2ccc(Cl)cc2)C1	83983294	MONLEWIXEYRPQD-UHFFFAOYSA-N	195.693	2.792	0	30	AFAC	
CC(F)(F)c1ccc(F)c(N)c1	107270193	WAGAJCXWJKDOEH-UHFFFAOYSA-N	175.153	2.520	0	30	AFAC	
CCCc1nc2ccccc2nc1C	71521	LJSMYNRELBSLKT-UHFFFAOYSA-N	186.258	2.891	0	30	AFAC	
CC(C)C(C)(Cl)Cl	2017859	WIQMOFSSJHPXIK-UHFFFAOYSA-N	141.041	2.836	0	30	AFAC	
CC[C@H]1C[C@@]1(N)c1cccc(C)c1	86202005	PDMGEVAHVUYGPY-JQWIXIFHSA-N	175.275	2.579	0	30	AFAC	in-vitro
CC(F)(F)c1cc(Cl)ccn1	97758392	BBWCFZRKVCLSBP-UHFFFAOYSA-N	177.581	2.847	0	30	AFAC	
C1=CO[C@H](c2ccccc2)C1	34599009	PQHIJMWKRKSDNQ-JTQLQIEISA-N	146.189	2.662	0	30	AFAC	
C[C@]12CCC[C@]1(C)CC[C@@H]2OC=O	238790596	VXKBEDMIXDHHKT-HBNTYKKESA-N	182.263	2.518	0	30	AFAC	
C/C=C/Cc1ccc(C)nc1	5132865	BLUFNCNDYMJKFL-ONEGZZNKSA-N	147.221	2.509	0	30	AFAC	
CC1(C)CCCC(=O)CC1	34342999	BYMMLKKZWRAKQV-UHFFFAOYSA-N	140.226	2.546	0	30	AFAC	in-vitro
CC(C)(C)c1cnc(Cl)c(N)c1	238129140	UEMZSYDSEGNHKN-UHFFFAOYSA-N	184.670	2.615	0	30	AFAC	
CC(=O)OC1=C(C)CCC[C@@H]1C	32153697	KYCWEGRYYVNZLT-ZETCQYMHSA-N	168.236	2.644	0	30	AFAC	
CCOC(=O)[C@H]1[C@H](CC(C)C)C1(C)C	32217719	JMFHXKLCDSCLTQ-VHSXEESVSA-N	198.306	2.868	0	30	AFAC	
Clc1ccc2c(c1)OCCC2	59297154	YBIUDVWXWRPGBL-UHFFFAOYSA-N	168.623	2.665	0	30	AFAC	
Cc1ccc2c(c1)[C@@H]1C[C@@H]1CN2	258532694	NMUHMYKCKRANLD-RKDXNWHRSA-N	159.232	2.524	0	30	AFAC	
N[C@@H](c1ccc(F)c(Cl)c1)C1CC1	70621797	QKIRGCBPXLGIMR-SNVBAGLBSA-N	199.656	2.889	0	30	AFAC	
[C-]#[N+]c1cccc(Cl)c1OC	95698285	MQTWLDLSJMYZHB-UHFFFAOYSA-N	167.595	2.899	0	30	AFAC	
CCCc1sc(C)nc1C	32153274	BNONKJGVAXAEFW-UHFFFAOYSA-N	155.266	2.712	0	30	AFAC	endogenous,in-man
CCCCCC#C/C=C/C(=O)OCC	38171452	KWDAVLICMDXFFU-ZHACJKMWSA-N	194.274	2.689	0	30	AFAC	
Cc1ccccc1-c1cnccc1N	69841172	YZOROWKHACHNHE-UHFFFAOYSA-N	184.242	2.639	0	30	AFAC	
Clc1cc2nc(Cl)ccc2cn1	95774304	YKSOVRSCPSFONF-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
Oc1cccc(-c2ccc(F)nc2)c1	206352436	QYOACMNPGQZEDH-UHFFFAOYSA-N	189.189	2.593	0	30	AFAC	
C[C@H](CC(C)(C)C)[C@@]12C[C@H]1COC2=O	604970903	FOHDPKZXJXMQGV-PTRXPTGYSA-N	196.290	2.622	0	30	AFAC	
CC(C)CC[C@H]1CC[C@@H](N)C1	70741160	NUIXRVVHCBLESE-VHSXEESVSA-N	155.285	2.550	0	30	AFAC	
COc1c(Cl)ccc2c1NCCC2	214069971	PDISGZPHOXRERO-UHFFFAOYSA-N	197.665	2.707	0	30	AFAC	
CN1Sc2ccccc2S1	140823087	PYQZQXUQIZBMJE-UHFFFAOYSA-N	169.274	2.646	0	30	AFAC	
C[C@H]1C[C@H]1Nc1ccccc1	220072785	MIKDMZYQUWDYKN-WCBMZHEXSA-N	147.221	2.507	0	30	AFAC	in-vitro
C[C@@H]1C[C@H](c2ccccc2)C(C)(C)N1	38292965	FVDMLCGIOKMSRT-ZYHUDNBSSA-N	189.302	2.931	0	30	AFAC	
CC(C)(C)Oc1cc(F)ccc1N	52122293	CDPWSESMTRSJDD-UHFFFAOYSA-N	183.226	2.585	0	30	AFAC	
CCCC[C@@]1(C)OCC[C@@H](C)O1	34064573	OJNPEUTUBVMNQK-ZJUUUORDSA-N	172.268	2.718	0	30	AFAC	
c1ccc2nc(-c3ncc[nH]3)ccc2c1	63076463	LXDYCVXERGUGAA-UHFFFAOYSA-N	195.225	2.625	0	30	AFAC	
C=C=CCC(C)(C)C	81162403	ZXHNPXMSZFNPJJ-UHFFFAOYSA-N	110.200	2.764	0	30	AFAC	
CC[C@@H]1C[C@@]1(N)c1cccc(C)c1	86202003	PDMGEVAHVUYGPY-PWSUYJOCSA-N	175.275	2.579	0	30	AFAC	in-vitro
CC(C)=CCC(=O)c1ccoc1	100826429	MGIXHQSSTZKVOO-UHFFFAOYSA-N	164.204	2.819	0	30	AFAC	endogenous,in-man
O=C1C(F)(F)CCCCC12CCC2	2265361425	ZEZSNKXSCMURGN-UHFFFAOYSA-N	188.217	2.935	0	30	AFAC	
OC1(c2ccc(Cl)cc2)CCC1	85754542	GFFRIRSTSKVDQD-UHFFFAOYSA-N	182.650	2.712	0	30	AFAC	
Cc1ccc2c(c1Cl)C(=O)CCN2	238498230	QSIZYUYCHQYULG-UHFFFAOYSA-N	195.649	2.647	0	30	AFAC	
CO[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]2C=C(C)[C@@H]1C	267326178	HRIIZDLPCYHPGW-MJYBNVITSA-N	192.302	2.870	0	30	AFAC	
CC=C=CCCCC	82006901	UHCLKMFELDFBRW-UHFFFAOYSA-N	110.200	2.908	0	30	AFAC	
CC(C)Oc1ccc([C@@H](C)O)cc1	12506462	OXCJDAQAKNOBAD-SECBINFHSA-N	180.247	2.527	0	30	AFAC	
C[C@H](C(=O)O)[C@H](C)C1CCCCC1	74282866	HXSPVOMVPFFKNL-IUCAKERBSA-N	184.279	2.924	0	30	AFAC	
CC(F)(F)c1c(N)cccc1F	584879969	QVJVQJVITNWXKJ-UHFFFAOYSA-N	175.153	2.520	0	30	AFAC	
Cc1ccc(CC(F)(F)F)c(O)c1	104528185	SPXRHWBLPFHERV-UHFFFAOYSA-N	190.164	2.805	0	30	AFAC	
CCC(=O)C1CCC(F)(F)CC1	135050423	DXTFXYLNBJVHLY-UHFFFAOYSA-N	176.206	2.791	0	30	AFAC	
N[C@H]1CCCc2c(Cl)cc(F)cc21	211718693	GZQXDQBJQARTAR-JTQLQIEISA-N	199.656	2.815	0	30	AFAC	
CCc1cc(C=O)cc(C(C)C)c1O	5688560	YBIFTNXBVUSIGK-UHFFFAOYSA-N	192.258	2.891	0	30	AFAC	
CC(=O)C(C)(C)c1ccccc1F	11885928	VLWNYZUHXXBGFI-UHFFFAOYSA-N	180.222	2.692	0	30	AFAC	
COc1ccc2c(c1)CCC(C)=N2	39089895	ZWKWMVBNTFHJRO-UHFFFAOYSA-N	175.231	2.734	0	30	AFAC	
CC1([C@@H]2C(=O)N2C(C)(C)C)CCCC1	96328417	SBDNIFAJEHKNGS-LLTODGECSA-N	195.306	2.576	0	30	AFAC	
CC(C)[C@@H](O)c1ccc(F)c(F)c1	36156497	KNYXACFXBRIOGI-SNVBAGLBSA-N	186.201	2.654	0	30	AFAC	in-vitro
Nc1ccc2ccn(C(F)F)c2c1	307418203	LZQMPJLYQTUYBB-UHFFFAOYSA-N	182.173	2.619	0	30	AFAC	
CC1=CCC(C)(C)C(=O)CC1	5457406	SKKTZNHVYFHGDC-UHFFFAOYSA-N	152.237	2.712	0	30	AFAC	
C=C(F)c1cccc(OC)c1	38846422	NKTKAOUCSLDFFI-UHFFFAOYSA-N	152.168	2.635	0	30	AFAC	
Cc1ccccc1CC(=O)C1CC1	32006750	PQVHJDYPNSLCEQ-UHFFFAOYSA-N	174.243	2.517	0	30	AFAC	
OCc1ccc(Nc2ccccc2)cc1	32234321	AYCBYUAUDKNICE-UHFFFAOYSA-N	199.253	2.923	0	30	AFAC	
CC(C)=C[C@@](C)(N)c1ccc(F)cc1	701840774	QMUOOQPDJCMNTN-GFCCVEGCSA-N	193.265	2.966	0	30	AFAC	
Brc1coc2ccncc12	32302097	NGAUYIAIKJKRLN-UHFFFAOYSA-N	198.019	2.590	0	30	AFAC	in-vitro
O[C@H](CC(F)(F)F)c1ccccc1	34426367	FGQDXXGWOGKGBU-MRVPVSSYSA-N	190.164	2.672	0	30	AFAC	in-vitro
CC/C=C\CCCCC(=O)OC	34589116	IAXJWKAHMIYBRY-PLNGDYQASA-N	170.252	2.686	0	30	AFAC	
FC(F)=C1CC=CC[C@H]1F	95922297	VSYGEQPFVUWOCL-ZCFIWIBFSA-N	148.127	2.825	0	30	AFAC	
CC1=CCP(c2ccccc2)C1	2572433	CWKYHZMWPLSOFA-UHFFFAOYSA-N	176.199	2.754	0	30	AFAC	
COC(=O)C(C)(C)CC(C)(C)C	5351878	WOFOCQRCLBIGLJ-UHFFFAOYSA-N	172.268	2.622	0	30	AFAC	
c1cc2cc3co[nH]c3cc2c1	39112992	USCLZCNSVAMZRL-UHFFFAOYSA-N	157.172	2.914	0	30	AFAC	
C[C@H](N)c1csc(C(F)(F)F)c1	83279913	UFKOXNNWMJOSQP-BYPYZUCNSA-N	195.209	2.787	0	30	AFAC	
C=COC1CC(C)(C)N(C)C(C)(C)C1	33606619	OJQZHTMCZVPUCF-UHFFFAOYSA-N	197.322	2.798	0	30	AFAC	
c1ccc(-c2cccc3[nH]cnc23)nc1	95923185	XLWZXTAZOLYFLX-UHFFFAOYSA-N	195.225	2.625	0	30	AFAC	
Cc1ccnc(C[Si](C)(C)C)c1	197991449	HXDAEBNXRKJZHB-UHFFFAOYSA-N	179.339	2.810	0	30	AFAC	
O[C@@H]1C[C@H]2C[C@H]1C[C@H]2c1ccccc1	307219859	OMPMFVKJXHMNPB-MROQNXINSA-N	188.270	2.561	0	30	AFAC	
Cc1cc(F)ccc1[C@@H]1CCCN1	40442596	NYXFCKRWEIIQPB-NSHDSACASA-N	179.238	2.559	0	30	AFAC	
ClC1(c2ccccc2)CC1	68560085	SUVKLPMDBMSOOM-UHFFFAOYSA-N	152.624	2.915	0	30	AFAC	in-vitro
CCC/C=C/C(=O)OCC(C)C	38171716	OBQBHLUEVSMCJS-VOTSOKGWSA-N	170.252	2.542	0	30	AFAC	
CC[C@@H](C)C/C=C/C(C)(C)O	38636100	MPNPHWUUIRXMIS-BNICOGTQSA-N	156.269	2.750	0	30	AFAC	
C[C@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1	137698361	UODCZKFJFLNXBN-UBHSHLNASA-N	199.297	2.835	0	30	AFAC	
CC(C)=CC/C=C(/C)[C@H](C)O	33953675	RJSWINAXCPBTMV-RNKPRXRFSA-N	154.253	2.670	0	30	AFAC	
C[C@H](CCCCCF)CC(=O)O	2040575	CMZDDIWNZWUROZ-MRVPVSSYSA-N	176.231	2.627	0	30	AFAC	
CCC[C@@H](C)Oc1cccc(N)c1	72266642	QSQATXMXDDWAMH-SECBINFHSA-N	179.263	2.836	0	30	AFAC	in-vitro
C[C@]12CCC[C@@H]1C2(Cl)Cl	100275479	VQTIIEKRENLEHZ-WDSKDSINSA-N	165.063	2.980	0	30	AFAC	
CCCc1cc(OC)ccc1OC	37627831	NJIMRIBDHNHEKL-UHFFFAOYSA-N	180.247	2.656	0	30	AFAC	
Cc1cc(C)c2c(c1)CCN[C@@H]2C	52095363	WMSKMNBDQAEPER-SNVBAGLBSA-N	175.275	2.510	0	30	AFAC	
COc1ccc2cccnc2c1C	146278307	BYEKYVZGNLQHNB-UHFFFAOYSA-N	173.215	2.552	0	30	AFAC	
C[C@H]1C[C@@]1(N)c1ccc(Cl)cc1	11883996	SGEDZMQZECEZOF-XVKPBYJWSA-N	181.666	2.534	0	30	AFAC	in-vitro
C[C@@H](c1ccccc1)[C@H]1CO[C@@H](C)O1	38636400	UJOYYIGQEPKOBI-HOSYDEDBSA-N	192.258	2.552	0	30	AFAC	
Sc1cccc(C2CC2)c1	86864384	SQMVGNMTJXKXCY-UHFFFAOYSA-N	150.246	2.853	0	30	AFAC	
CC(C)c1ccc(CC(=O)O)cc1F	145574153	YOFGFURAWDVQFQ-UHFFFAOYSA-N	196.221	2.576	0	30	AFAC	
CCCC(O)(CC)CCC	1702386	GNROHGFUVTWFNG-UHFFFAOYSA-N	144.258	2.728	0	30	AFAC	
Clc1cccc2c1CC=N2	100248582	NPBQYKYHAYBCAU-UHFFFAOYSA-N	151.596	2.598	0	30	AFAC	
CCC1(O)[C@H]2CCC[C@@H]1CCC2	2265289690	COQRKPRIDRDOOG-ZACCUICWSA-N	168.280	2.728	0	30	AFAC	
Cc1cc2ncccc2s1	39123463	RKQWKIZYDYKFNE-UHFFFAOYSA-N	149.218	2.605	0	30	AFAC	
CC(C)=CC(=O)Oc1ccc(C)cc1	6070934	WXLMUDDKYMGUFP-UHFFFAOYSA-N	190.242	2.867	0	30	AFAC	
CN(C#N)c1cccc2ccccc12	37624949	BTKHOAUKROJSTQ-UHFFFAOYSA-N	182.226	2.757	0	30	AFAC	
C[C@@H](N)c1cccc(C2CC2)c1	52886449	HVRIGTRPKTZQKC-MRVPVSSYSA-N	161.248	2.584	0	30	AFAC	
Cc1cc(N)c2c(C)ccc(C)c2n1	32099392	FDWPDSZMVNRGHN-UHFFFAOYSA-N	186.258	2.742	0	30	AFAC	
c1cc2c3c(c1)NCC[C@@H]3CCC2	88613651	MOKQEVNZBIAXIF-JTQLQIEISA-N	173.259	2.922	0	30	AFAC	in-vitro
C[C@H]1CCCc2scc(C(=O)O)c21	149132047	AFGWDINTBSZMSP-LURJTMIESA-N	196.271	2.886	0	30	AFAC	
CC[C@H](C)C/C=C/C(C)(C)O	38636102	MPNPHWUUIRXMIS-ORZBULNSSA-N	156.269	2.750	0	30	AFAC	
O[C@@H](CF)c1cccc2ccccc12	82127508	SWDXEHMSTNIZJR-LBPRGKRZSA-N	190.217	2.843	0	30	AFAC	
CC(=O)c1cc2ccc(F)c(F)c2o1	83815304	IERHPXKAVQYYAN-UHFFFAOYSA-N	196.152	2.914	0	30	AFAC	
C[C@@H](O)[C@@H]1CCCC(C)(C)C1	6036940	BVUYQSFBRKUJNK-RKDXNWHRSA-N	156.269	2.584	0	30	AFAC	
N[C@@H]1C[C@@H]2CCCc3cccc1c32	82617992	HUZDSOAKGQNGOR-GXSJLCMTSA-N	173.259	2.510	0	30	AFAC	in-vitro
NC1CC2(C1)CC(c1ccccc1)C2	306578277	MAIDFFHSSQITSA-UHFFFAOYSA-N	187.286	2.672	0	30	AFAC	
CCC(C)(C)[C@@H](C)CC(=O)O	17707381	WIXZIVKKZIBQKF-ZETCQYMHSA-N	158.241	2.533	0	30	AFAC	
CC[C@@H](C)C(=O)O[C@@H](C)C(C)C	33608154	AVTPHFBHRSGVRP-BDAKNGLRSA-N	172.268	2.620	0	30	AFAC	
Oc1cccc2ccsc12	38220265	GCMUDSUJOMUXKE-UHFFFAOYSA-N	150.202	2.607	0	30	AFAC	
NCC1(OC2CCCC2)CCCCC1	50487525	NZYPKBQUSDMINS-UHFFFAOYSA-N	197.322	2.607	0	30	AFAC	in-vitro
C1=Nc2ccc3ncsc3c2C1	45237691	GCUXYXLUBFFJLB-UHFFFAOYSA-N	174.228	2.555	0	30	AFAC	
c1csccc2c[nH]oc-2c1	39113213	RVMWPDWTMRCZFR-UHFFFAOYSA-N	165.217	2.898	0	30	AFAC	
CC(=O)c1cc(C(F)(F)F)cs1	82387655	ZJJRRGFMYGIYES-UHFFFAOYSA-N	194.177	2.970	0	30	AFAC	
C/C=C/C(=O)O[C@@H](C)CC(C)C	5132756	VCLJLOIXTASTGU-CYNONHLPSA-N	170.252	2.540	0	30	AFAC	
CC(C)Nc1nc2cccnc2s1	128808	XKSBHFRDGRUBGC-UHFFFAOYSA-N	193.275	2.512	0	30	AFAC	
Cc1ccc(-c2cccnc2)cc1N	38068916	VNUUVUIUKJVWMS-UHFFFAOYSA-N	184.242	2.639	0	30	AFAC	in-vitro
Cc1ccoc1NC(=O)OC(C)(C)C	39091229	WWJDMLAMKZUDRA-UHFFFAOYSA-N	197.234	2.935	0	30	AFAC	
CC1(C)OC(=S)Nc2ccccc21	2015409	DCXHYBSZULGYNI-UHFFFAOYSA-N	193.271	2.649	0	30	AFAC	
CSCc1cc(N)ccc1Cl	38063598	JOFQKJUMJKHFMD-UHFFFAOYSA-N	187.695	2.785	0	30	AFAC	
Cc1ccc([C@@H]2CCNC2(C)C)cc1	51954890	RRYQQNZKSNZVQA-LBPRGKRZSA-N	189.302	2.851	0	30	AFAC	
CC[C@]1(O)C(C)(C)[C@H]2CC[C@@]1(C)C2	100821653	KIPCKEJKGCXRGA-DLOVCJGASA-N	182.307	2.974	0	30	AFAC	endogenous,in-man
CC(C)c1ccc2c(c1)NCCO2	20269530	IDYJPRMWUQJDGI-UHFFFAOYSA-N	177.247	2.614	0	30	AFAC	
CC(C)=Cc1ccc(C)nc1	39051880	FZIGPUQMVXIKPK-UHFFFAOYSA-N	147.221	2.813	0	30	AFAC	
CCC[C@H](C)CC[C@H](C)N	1843703	JHLSRARFRAZKEV-IUCAKERBSA-N	143.274	2.550	0	30	AFAC	
CO[C@]1(C)C(C)=Nc2ccccc21	32199395	DBEBJDSFBBEKLW-LLVKDONJSA-N	175.231	2.654	0	30	AFAC	
CCNC(=O)C1(C(C)C)CCCCC1	33506985	GQFRNZVKWUZJJY-UHFFFAOYSA-N	197.322	2.729	0	30	AFAC	
CO[P@]1(=O)OC(C)=CC1(C)C	2037937	KCKJPIBIGFUZAS-NSHDSACASA-N	176.152	2.539	0	30	AFAC	
Cc1cccc2nc3ccc(O)cc3n12	45238361	CUCLBEHYQYXMQA-UHFFFAOYSA-N	198.225	2.502	0	30	AFAC	
C[C@H](CC(C)(C)C)O[C@H](C)[C@@H](C)O	140286163	HRCSWLFBZQYFSX-OPRDCNLKSA-N	188.311	2.597	0	30	AFAC	
CC(C)[C@@H]1CN1c1ccccc1	39103779	VFOHDFQPEPEWKE-PXYINDEMSA-N	161.248	2.531	0	30	AFAC	
CC(C)(C)CCCC(=O)CF	39125435	IIMGZNWWKZMGPL-UHFFFAOYSA-N	160.232	2.741	0	30	AFAC	
CC[C@H](N)Cc1cccc(Cl)c1	32007742	GAJOQJXWZDBDAS-JTQLQIEISA-N	183.682	2.620	0	30	AFAC	
CC1(C)NCC[C@H]1c1cccc(F)c1	51954814	HIPUXUJIBUVACT-NSHDSACASA-N	193.265	2.681	0	30	AFAC	in-vitro
O=Cc1cc(Cl)c2ccncc2c1	2265385281	BANZIOSALACJTP-UHFFFAOYSA-N	191.617	2.701	0	30	AFAC	
CC(C)OCCc1ccccc1	2534714	FMPXLXBVYDFXIC-UHFFFAOYSA-N	164.248	2.654	0	30	AFAC	
C=COc1cnc2ccccc2c1	33865928	JQCWZQDHPSCDDN-UHFFFAOYSA-N	171.199	2.757	0	30	AFAC	
CCc1cc(-c2nccs2)ccn1	15042329	ZIABNWIKZGKDLV-UHFFFAOYSA-N	190.271	2.768	0	30	AFAC	
CCc1c(O)cccc1Cl	95711060	UYGIWNGEPBDGOP-UHFFFAOYSA-N	156.612	2.608	0	30	AFAC	
C/C=C(/C)C(=O)OC[C@@H](C)CCC	38635487	SXXTZKDMFMLOCG-LKJZUNMESA-N	184.279	2.932	0	30	AFAC	
CC(=O)C1(c2ccc(Cl)cc2)CC1	11883725	ASFHBXWIBSPACX-UHFFFAOYSA-N	194.661	2.961	0	30	AFAC	
C/C=C(\C)C[C@@H](C)C(=O)CC	15120827	BKSCONCLLLPWGA-WHXYTISESA-N	154.253	2.958	0	30	AFAC	
CCC[C@H]1CCCC[C@@H]1CN	83825344	AAFUCSWEFOUMQC-VHSXEESVSA-N	155.285	2.552	0	30	AFAC	
Oc1ccc(Cl)cc1OC(F)F	114378604	XXXULNQDTMIWJP-UHFFFAOYSA-N	194.564	2.647	0	30	AFAC	
CC(=O)[C@H](C)CC=C(C)C	6036180	GFFWTYGLHZTFHM-MRVPVSSYSA-N	140.226	2.568	0	30	AFAC	
CSC(=S)c1ccccc1	32145597	LVGCIELWBQKPOB-UHFFFAOYSA-N	168.286	2.725	0	30	AFAC	
CNc1ccc(C(C)(C)C)o1	39127056	VMQWNZCRFJVTJL-UHFFFAOYSA-N	153.225	2.619	0	30	AFAC	
C[C@H](C(=O)O)C(C)(C)c1ccccc1	6442612	KECHYYPVJPHADT-SECBINFHSA-N	192.258	2.685	0	30	AFAC	
CC(C)CONCC1CCCCC1	134279204	LMEVJPRYZDZUOR-UHFFFAOYSA-N	185.311	2.744	0	30	AFAC	
COc1ccc2c(c1)C(C)=CC2	196456744	VPTYSHDHSXXNEI-UHFFFAOYSA-N	160.216	2.655	0	30	AFAC	
COC1=CCCc2ccccc21	21995901	SFYRKVZGSRDBSY-UHFFFAOYSA-N	160.216	2.620	0	30	AFAC	
CC(=O)O[C@H]1CCC(C)(C)C=C1C	36466659	DAYZBIJFCIIFJX-JTQLQIEISA-N	182.263	2.684	0	30	AFAC	
C[C@@H]1CCC(F)(F)C1(F)F	95923923	OAKGFPNCQMXEJA-SCSAIBSYSA-N	156.122	2.687	0	30	AFAC	
CC1(C)CCCCC1=CC(=O)O	95919530	FMJBVPOPDWEZMX-UHFFFAOYSA-N	168.236	2.598	0	30	AFAC	
N[C@H](C1CCCCC1)C1CCC1	83121636	LOXLLFUOQXHVBF-LLVKDONJSA-N	167.296	2.694	0	30	AFAC	
CON(C)c1cccc(C(F)F)c1	514252213	PYENHEUPQZHZFS-UHFFFAOYSA-N	187.189	2.622	0	30	AFAC	
CCCCCCO[C@H](C)OC	5820345	COARODKCNGNOQZ-SECBINFHSA-N	160.257	2.576	0	30	AFAC	
CC(=O)[C@@]1(C)CCC=C(C)C1	32134820	NGMHFVSDLMVOLY-JTQLQIEISA-N	152.237	2.712	0	30	AFAC	
COc1cc(N)ccc1C(C)(C)C	88259855	WSWDETLSLYQEOT-UHFFFAOYSA-N	179.263	2.575	0	30	AFAC	
CCCC(=O)c1ncccc1Cl	232916622	HERPPZJKEDPSDE-UHFFFAOYSA-N	183.638	2.718	0	30	AFAC	
N[C@H]1C[C@H](c2cccc(Cl)c2)C1	238850655	CJAGMOBAPVWUER-CZMCAQCFSA-N	181.666	2.545	0	30	AFAC	
CC[C@H](C)C[C@H](C)CCCO	33605484	JOWDWXPTKVUHBV-VHSXEESVSA-N	158.285	2.831	0	30	AFAC	
C[C@@H](O)c1csc2ccccc12	39366319	KZOMPPGAMFPYDX-SSDOTTSWSA-N	178.256	2.955	0	30	AFAC	
CC[C@@H](N)Cc1cccc(Cl)c1	32007740	GAJOQJXWZDBDAS-SNVBAGLBSA-N	183.682	2.620	0	30	AFAC	
CCC(=O)C/C=C\CC1(O)CCCC1	39112555	AHEXEMQURRZWMO-ARJAWSKDSA-N	196.290	2.607	0	30	AFAC	
Cc1cccc(N(C)C(=S)S)c1	140882480	WOMJMZBHQMGPQD-UHFFFAOYSA-N	197.328	2.646	0	30	AFAC	
O[C@H]1CC[C@@H](c2ccccc2)CC1	148128423	YVVUSIMLVPJXMY-HAQNSBGRSA-N	176.259	2.705	0	30	AFAC	
O=NN1CCC(C2CCCCC2)CC1	5133603	INLXWZDWQNJTTQ-UHFFFAOYSA-N	196.294	2.960	0	30	AFAC	
COc1cccc2cc(Cl)ncc12	306913746	PWTGEQXHFZGVEV-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
Cc1c(F)ccc2ncnc(Cl)c12	757175210	BFXXRFICSKNRHT-UHFFFAOYSA-N	196.612	2.731	0	30	AFAC	
C=CC(=O)OCCCCC(C)C	38656211	BUIZICPOJVBQGZ-UHFFFAOYSA-N	170.252	2.542	0	30	AFAC	
C[Si](C)(C)Cc1ccc(O)cc1	196162771	DQFYMUKXVRYXPU-UHFFFAOYSA-N	180.323	2.812	0	30	AFAC	
CCNC(=O)[C@]1(C(C)C)CCC[C@H]1C	5852730	XDJYXLAMICXHRP-PWSUYJOCSA-N	197.322	2.585	0	30	AFAC	
CC[C@H](CC=C(C)C)C(C)=O	5925560	BEGYKUDFIITGRJ-SNVBAGLBSA-N	154.253	2.958	0	30	AFAC	
CC(C)(C)[C@@H]1CCCC[C@]1(C)N	37377012	XAQSEEZRIWROOP-ONGXEEELSA-N	169.312	2.940	0	30	AFAC	
CC(=O)Cc1ccc2c(c1)CCCC2	82588202	AOQRNLHAOYRVNA-UHFFFAOYSA-N	188.270	2.697	0	30	AFAC	
COc1cccc2c1ccn2C1CC1	226023162	BUWQPGUDTHBDCZ-UHFFFAOYSA-N	187.242	2.985	0	30	AFAC	
c1coc(C2SCCS2)c1	5843084	FJZSFBULTAFVNL-UHFFFAOYSA-N	172.274	2.758	0	30	AFAC	
C=C(C(=O)OC)c1ccc(Cl)cc1	36372831	BJWLCWXTWGETFJ-UHFFFAOYSA-N	196.633	2.526	0	30	AFAC	
CCCc1nc(CC)cs1	13437574	PMIYYESQWZHQKJ-UHFFFAOYSA-N	155.266	2.658	0	30	AFAC	endogenous,in-man
C/C=C/N(C(C)C)C(C)C	100229613	KWCIVMHACSABTB-VOTSOKGWSA-N	141.258	2.639	0	30	AFAC	
CC1(C)CCC(C(C)(C)O)CC1	2145131	XNDIVHIBSYEVBE-UHFFFAOYSA-N	170.296	2.974	0	30	AFAC	
CCOc1ccc(C)c(OCC)c1	25723772	UAKLAMRGOJLCEP-UHFFFAOYSA-N	180.247	2.792	0	30	AFAC	
Clc1ccc(Cl)o1	77054728	UWWPONFLTBNRKY-UHFFFAOYSA-N	136.965	2.586	0	30	AFAC	
C[C@H]1CC[C@@H](c2ccc(F)c(F)c2)N1	83983433	QWHOJGWRRNTBSZ-CPCISQLKSA-N	197.228	2.778	0	30	AFAC	
CCN(N)c1cccc2ccccc12	104391753	WLUBRIYKAXYQHR-UHFFFAOYSA-N	186.258	2.540	0	30	AFAC	
CC(C)(C)c1ccc2nccnc2c1	114532489	NHHYLZLQPJXVKX-UHFFFAOYSA-N	186.258	2.927	0	30	AFAC	
N#CCCc1cc(-c2ccccc2)n[nH]1	118755387	GIDWXYYWGVLPNF-UHFFFAOYSA-N	197.241	2.533	0	30	AFAC	
CCCC[C@@]1(C)OCC[C@H](C)O1	34064571	OJNPEUTUBVMNQK-UWVGGRQHSA-N	172.268	2.718	0	30	AFAC	
CCc1cnc2c(O)cccc2c1	36438077	WJOHTKIAQIBFIO-UHFFFAOYSA-N	173.215	2.503	0	30	AFAC	
Fc1ccc(NC2CC2)c(F)c1F	2572505	VXAYENXMTPUJDG-UHFFFAOYSA-N	187.164	2.678	0	30	AFAC	
C[C@H](N)c1ccc(-c2cccnc2)cc1	38069880	OGGKRFGMVHUZQV-JTQLQIEISA-N	198.269	2.768	0	30	AFAC	in-vitro
CCC[C@@H](C)c1cnc(C)c(C)n1	39114119	XMRHESSOCLAOEE-MRVPVSSYSA-N	178.279	2.997	0	30	AFAC	
CC[C@@H](N)c1cccc2cc[nH]c12	104579505	LHJFCVYKUCCCSZ-SNVBAGLBSA-N	174.247	2.578	0	30	AFAC	
CCCC[C@]1(CC)COC(=O)C1	3882822	XNKPSAQZOXYRRQ-JTQLQIEISA-N	170.252	2.520	0	30	AFAC	
CCCc1ccccc1C(C)=O	39071325	IBSDEQJERNHTCP-UHFFFAOYSA-N	162.232	2.842	0	30	AFAC	
O/C(=C\C(=S)S)c1ccccc1	105379550	AZBFCAQPSUWKOK-VURMDHGXSA-N	196.296	2.843	0	30	AFAC	
c1cc2c(ccc3cnoc32)o1	148762295	AQZWXSMYCPLRDO-UHFFFAOYSA-N	159.144	2.574	0	30	AFAC	
N[C@@H]1CCCc2c(F)cc(Cl)cc21	238600381	YIXVWVJASOXRJT-SNVBAGLBSA-N	199.656	2.815	0	30	AFAC	
CCC/C=C/[C@@H](O)CCCC	38636535	QPGJFUFFQCNPOR-PCYYEKQGSA-N	156.269	2.894	0	30	AFAC	
Clc1nc(C2CC2)cs1	68911504	WDXDGXOFFQYIEP-UHFFFAOYSA-N	159.641	2.674	0	30	AFAC	
CC(=O)O[C@@H]1C[C@@H](C)[C@H]2C[C@@H]1C2(C)C	141694370	SJTUFGGNSOBUCB-CZULRBLNSA-N	196.290	2.620	0	30	AFAC	
Cc1nc2c(nc1C)[C@H](C)C[C@H]2C	45814399	MXNQURSDDQRSMD-RNFRBKRXSA-N	176.263	2.704	0	30	AFAC	
C=C(O)c1cc(C)cc(C)c1	100220002	YKXAZMMCWSLVRW-UHFFFAOYSA-N	148.205	2.832	0	30	AFAC	
CC(F)(F)c1cccc(Cl)n1	116861733	NRTZINSHVFNMFO-UHFFFAOYSA-N	177.581	2.847	0	30	AFAC	
CCOc1ccc2cccnc2c1	34552310	OVOZXSUIZQXHCT-UHFFFAOYSA-N	173.215	2.634	0	30	AFAC	
CC(C)(C)[C@]1(C)C=CSC1=O	6067266	QIHAUAVZSKDDQK-SECBINFHSA-N	170.277	2.826	0	30	AFAC	
C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC1CC1	101267433	XFYFUEVXXCHEAM-GARJFASQSA-N	179.307	2.565	0	30	AFAC	
Cc1cccnc1C[Si](C)(C)C	195825811	BBYNULILPHBDCN-UHFFFAOYSA-N	179.339	2.810	0	30	AFAC	
C[C@H](CC(C)(C)C)[C@]12C[C@@H]1COC2=O	223550615	FOHDPKZXJXMQGV-KBVBSXBZSA-N	196.290	2.622	0	30	AFAC	
N[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	14983480	YESNBFAEPGJCQQ-QNWHQSFQSA-N	187.286	2.527	0	30	AFAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1CO	79702694	AEFLYRHUYOYCLW-VWYCJHECSA-N	170.296	2.687	0	30	AFAC	
C[P@@H](=O)CCCc1ccccc1	96334001	DCWOKTQMCQEYJN-UHFFFAOYSA-N	182.203	2.809	0	30	AFAC	
Cc1cccnc1[C@@H]1CCCC(=O)C1	216658814	BNCWUMAHYSXYHP-SNVBAGLBSA-N	189.258	2.617	0	30	AFAC	in-vitro
Cc1cc(Cl)cc(NC(=O)O)c1	39128542	INTBDWQTCGFBCQ-UHFFFAOYSA-N	185.610	2.738	0	30	AFAC	
C/C=C(/C)C(=O)OCCCCC	33952463	XJWDRSSGOHXOLQ-UITAMQMPSA-N	170.252	2.686	0	30	AFAC	
Cc1cc(C)c2c(c1)CCN[C@H]2C	52095364	WMSKMNBDQAEPER-JTQLQIEISA-N	175.275	2.510	0	30	AFAC	
Cc1ccc2ccc(Cl)nc2n1	71792947	BZUAYTWAYGGYJG-UHFFFAOYSA-N	178.622	2.592	0	30	AFAC	in-vitro
COC(=O)c1ccccc1CC(C)C	117117531	NEHLORVMFJDZQF-UHFFFAOYSA-N	192.258	2.672	0	30	AFAC	
COc1csnc1-c1ccccc1	32231481	HIMLHVMWZAUZDW-UHFFFAOYSA-N	191.255	2.819	0	30	AFAC	
C/C=C(/C)[C@@H]1CCC(C)(C)O1	5132594	LPEYLSKLVYWOEQ-RDOCRHDPSA-N	154.253	2.910	0	30	AFAC	endogenous,in-man
CCN1C(C)(C)CCC1(C)C	33852510	GKPKSLODPGIJAO-UHFFFAOYSA-N	155.285	2.659	0	30	AFAC	
Cc1c(F)cc(F)c(F)c1F	86861380	QWMNQJQGZZQXKS-UHFFFAOYSA-N	164.101	2.551	0	30	AFAC	
CC1=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1	263589952	UWRAJMCLEUFSQH-UKKRHICBSA-N	146.233	2.775	0	30	AFAC	
CC(=O)CCCCCCCF	2034825	XTJMCCGLJYOBSF-UHFFFAOYSA-N	160.232	2.886	0	30	AFAC	
c1ccc2c(c1)OC1(CCCC1)O2	39253573	VXSVOBDIGBCITM-UHFFFAOYSA-N	176.215	2.728	0	30	AFAC	
Cc1ccc(-c2cccnc2CN)cc1	34144223	ZQCHMAVJFZIRKF-UHFFFAOYSA-N	198.269	2.516	0	30	AFAC	
C=CCCC1(C(=O)O)CCCC1	34412879	UNWMLTWGJRRQNZ-UHFFFAOYSA-N	168.236	2.598	0	30	AFAC	
C/C=C/CCc1nc(C)c(C)nc1C	39115437	XYQJWHBJKTVADC-AATRIKPKSA-N	190.290	2.911	0	30	AFAC	
CCc1ccc(-c2cnccn2)cc1	79468261	OJTOANYUFFXNGE-UHFFFAOYSA-N	184.242	2.706	0	30	AFAC	
Clc1cc2c(cc1Cl)CNC2	95775332	JLALYYJPNQCWDM-UHFFFAOYSA-N	188.057	2.597	0	30	AFAC	
CC1(C)C[C@H]2CC[C@H]1C2	100197730	KTIHUFWCSHRKAL-YUMQZZPRSA-N	124.227	2.833	0	30	AFAC	
Cc1cc(NN)c(Cl)cc1Cl	201271782	AYOCSCYNHVSJGV-UHFFFAOYSA-N	191.061	2.587	0	30	AFAC	
CC1=C[C@H]2C[C@H]1CC2(C)C	118780696	MQZNYFSGRAEXDH-IUCAKERBSA-N	136.238	2.999	0	30	AFAC	
CC[C@H](N)c1ccc(SC)cc1	48999502	XPXSFFZVSDWNTP-JTQLQIEISA-N	181.304	2.818	0	30	AFAC	
Cc1ccc(Cl)cc1NN=O	200280232	HZKFYDQORAEHOB-UHFFFAOYSA-N	170.599	2.742	0	30	AFAC	
COc1ccccc1CC(C)C	2579402	WROWBVQEHWPHIT-UHFFFAOYSA-N	164.248	2.894	0	30	AFAC	
C/C(=C\c1ccccc1)CC(=O)O	16981506	NGJLFMBOFBKYHK-VQHVLOKHSA-N	176.215	2.565	0	30	AFAC	
C[C@@]12CC[C@H]3[C@@H](CCC[C@@]3(C)[C@H]1O)C2	256466008	WDSGBNZSINBPCJ-PJSNJIKXSA-N	194.318	2.974	0	30	AFAC	
Cc1cc(C)c([C@H](C)N)cc1C	3705364	ZAXBCXGNOPSFGY-JTQLQIEISA-N	163.264	2.632	0	30	AFAC	
c1scc2c1O[C@@H]1CCCC[C@H]1O2	71186782	TZDNJCPXSZYGHP-HTQZYQBOSA-N	196.271	2.831	0	30	AFAC	
CC(=O)CCC=C(Cl)Cl	196208206	KKWKHIIUKBXNEU-UHFFFAOYSA-N	167.035	2.675	0	30	AFAC	
Cc1ccc(C)n1[C@@H]1CCCC[C@H]1N	21304368	MVHWBCPGJWWEQG-VXGBXAGGSA-N	192.306	2.547	0	30	AFAC	
C[Si](C)(C)Cc1cccc(O)c1	196162748	LAQPATCJXXDEHK-UHFFFAOYSA-N	180.323	2.812	0	30	AFAC	
C[C@@H](O)c1cc(F)c(F)cc1Cl	213656669	SFAOCTOJGNBPEU-SCSAIBSYSA-N	192.592	2.672	0	30	AFAC	
C[C@H]1CN[C@H](c2cc(F)ccc2F)C1	3705073	BSJLJRRBCVRSIV-HQJQHLMTSA-N	197.228	2.635	0	30	AFAC	
C[C@@H]1CO[C@@]2(CCCC[C@@H]2C)C1	38644799	RVMIUSPWOCZIGQ-DCAQKATOSA-N	168.280	2.992	0	30	AFAC	
C/C=C(\OC)C(C)(C)C	111347609	AVLHDOWOPMFWHI-SREVYHEPSA-N	128.215	2.583	0	30	AFAC	
Oc1ccc(Cl)cc1C1CC1	150297913	PQWPXQNBBFTKMB-UHFFFAOYSA-N	168.623	2.923	0	30	AFAC	
CC(C)(C)n1ncc2ccccc21	202811306	IEOHCKVBTVEQDA-UHFFFAOYSA-N	174.247	2.791	0	30	AFAC	
Cc1cc2c(cc1C)C(=O)CCS2	34975094	GXQKQLKZCVNUHM-UHFFFAOYSA-N	192.283	2.982	0	30	AFAC	in-vitro
CC(C)c1cc(F)c(N)c(F)c1	1249860534	LBHAEZGJMUWOBA-UHFFFAOYSA-N	171.190	2.670	0	30	AFAC	
CCCC[C@@H](CC)COC[C@@H](C)O	1696017	BTIMJGKRHNTHIU-GHMZBOCLSA-N	188.311	2.600	0	30	AFAC	
CC1=C[C@@H](CC(C)C)OCC1	5767610	DGADRHUEAJVDQN-SNVBAGLBSA-N	154.253	2.768	0	30	AFAC	
c1ccc2cc(N3CC3)ccc2c1	35569558	OWTBQDIXEUDSSD-UHFFFAOYSA-N	169.227	2.660	0	30	AFAC	
CCC[C@H](CC)CCC(=O)O	78217179	RCVXVULZIOSNEI-QMMMGPOBSA-N	158.241	2.678	0	30	AFAC	
Cc1cc(Cl)c2ccc(O)cc2n1	82788753	YDCCDGSERYQSBZ-UHFFFAOYSA-N	193.633	2.902	0	30	AFAC	
CC(C)CNCc1ccc(Cl)o1	37486995	VYWBMFVFMCEHLM-UHFFFAOYSA-N	187.670	2.679	0	30	AFAC	
NCc1ccc(-c2ccco2)cc1F	68978375	XOWANIHWRVPSNO-UHFFFAOYSA-N	191.205	2.544	0	30	AFAC	in-vitro
COc1ccc2[nH]c3ncccc3c2c1	32222391	PHVMCIUJCPLLQN-UHFFFAOYSA-N	198.225	2.725	0	30	AFAC	
Cc1ccc2ccoc2c1C=O	39136301	YQDYIZXCODMUGH-UHFFFAOYSA-N	160.172	2.554	0	30	AFAC	
CC(C)C[C@H](CN)Cc1ccccc1	52946580	YZHFPIKWVSXTHY-ZDUSSCGKSA-N	191.318	2.850	0	30	AFAC	
O[C@H](CF)c1cccc2ccccc12	82127507	SWDXEHMSTNIZJR-GFCCVEGCSA-N	190.217	2.843	0	30	AFAC	
C[C@]12CCC[C@H]1C2(Cl)Cl	95923694	VQTIIEKRENLEHZ-RITPCOANSA-N	165.063	2.980	0	30	AFAC	
CC(C)[C@H]1SC[C@H](C)S1	39103806	FFEFMICFXSDLAM-BQBZGAKWSA-N	162.323	2.837	0	30	AFAC	
CC(=O)OCC[C@H](C)c1ccccc1	33506717	DCQSJWISXFTJAP-JTQLQIEISA-N	192.258	2.743	0	30	AFAC	
CSC(=S)Oc1ccccc1	34286160	XMNKYGGITFGCFE-UHFFFAOYSA-N	184.285	2.713	0	30	AFAC	
Cc1cc2occc2c(Cl)n1	39189142	XMXQLSCBPQZGAD-UHFFFAOYSA-N	167.595	2.790	0	30	AFAC	
Cc1nc2nc(Cl)ccc2s1	89229309	KJBDQSQBKHFXAR-UHFFFAOYSA-N	184.651	2.653	0	30	AFAC	
FC1=CCCc2ccccc21	95922996	AUWFQDHXYSYTIR-UHFFFAOYSA-N	148.180	2.943	0	30	AFAC	
CC(C)=CC/C=C(\C)[C@H](C)O	6019914	RJSWINAXCPBTMV-PCYYEKQGSA-N	154.253	2.670	0	30	AFAC	
Cc1c(Cl)ccc2[nH]ncc12	43220595	KEIOHPFUBHDTSO-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
C[C@@H](C(=O)O)[C@@H](C)c1ccc(F)cc1	74242322	PJHOABNDOPVMNW-HTQZYQBOSA-N	196.221	2.650	0	30	AFAC	
Cc1cccc(CO)c1C(F)(F)F	238519851	BSQKFSVKKSFBMC-UHFFFAOYSA-N	190.164	2.506	0	30	AFAC	
CC(C)C(=O)O[C@@H]1CC[C@@H]2CCC[C@H]21	256081253	GSLWKPBSLJVOJM-HBNTYKKESA-N	196.290	2.764	0	30	AFAC	
C[C@@H]1C[C@@](C)(c2ccccc2)CO1	2534722	GPMLJOOQCIHFET-ZYHUDNBSSA-N	176.259	2.753	0	30	AFAC	endogenous,in-man
Cc1cc(C(C)(C)C)c(N)c(C)c1N	33607811	MOSVLZUJVNSVIZ-UHFFFAOYSA-N	192.306	2.765	0	30	AFAC	
O=C(C=C(F)F)OCc1ccccc1	200084949	DZPFKJWTIJDKGF-UHFFFAOYSA-N	198.168	2.510	0	30	AFAC	
CC(C)c1c(F)cccc1C=O	694969033	ZEASDILLHQQUPU-UHFFFAOYSA-N	166.195	2.762	0	30	AFAC	
Nc1c(F)cc(F)cc1C(F)(F)F	47844204	PUFNGLYJOKWCQN-UHFFFAOYSA-N	197.106	2.566	0	30	AFAC	in-vitro
Fc1cc2ccncc2c(F)c1F	82767279	FODLALJNENMOHB-UHFFFAOYSA-N	183.132	2.652	0	30	AFAC	
O=C(O)OC[C@@H]1CCC=CCCC1	98090130	MJJFUQUHNZMLNS-SECBINFHSA-N	184.235	2.818	0	30	AFAC	
CCC[C@H](C)C(=O)C(C)(F)F	223713476	OQUISTDZLJATPV-LURJTMIESA-N	164.195	2.647	0	30	AFAC	
Cc1cc(C)c([C@@H](C)N)cc1C	3705363	ZAXBCXGNOPSFGY-SNVBAGLBSA-N	163.264	2.632	0	30	AFAC	
S=c1[nH]c2cccc3c2n1CC=C3	59235337	XXMDJIFKZSBPID-UHFFFAOYSA-N	188.255	2.726	0	30	AFAC	
CC(C)N1C=CCc2ccccc21	100268246	RKZCLWSRQDPWFH-UHFFFAOYSA-N	173.259	2.971	0	30	AFAC	
CC1(C)CCCC(C)(C)C1C(=O)O	2540974	XLGUQUPTNAELKF-UHFFFAOYSA-N	184.279	2.924	0	30	AFAC	
CCO[C@H](C)Cc1ccccc1	39268470	KLGHJDHDVMDMDO-SNVBAGLBSA-N	164.248	2.654	0	30	AFAC	
Cc1c(N)cccc1C(F)F	148199602	LXXWXYXPWXFTHQ-UHFFFAOYSA-N	157.163	2.515	0	30	AFAC	
CCCCC[C@H](CC)CO	5820985	QNJAZNNWHWYOEO-VIFPVBQESA-N	144.258	2.585	0	30	AFAC	
CCNc1ccc(Cl)c(F)c1	37070256	XEPQNEFGYHVHMH-UHFFFAOYSA-N	173.618	2.911	0	30	AFAC	in-vitro
CC1=CC[C@@H]([C@H](C)CC(=O)O)CC1	34064971	NQUREYWIIIRLGK-NXEZZACHSA-N	182.263	2.844	0	30	AFAC	
CCCC(CCC)[C@@H](O)CC	33755692	FQWBTHWBVNKOLD-JTQLQIEISA-N	158.285	2.974	0	30	AFAC	
C[C@H](O)[C@@H](C)CCc1ccccc1	38613445	PRCGAVVRFUPYKL-QWRGUYRKSA-N	178.275	2.636	0	30	AFAC	
CN[C@@H]1CCC[C@H]1Cc1ccccc1	48770197	JNZXFGOAOGHIRV-QWHCGFSZSA-N	189.302	2.617	0	30	AFAC	in-vitro
C[C@H](N)[C@@H]1CCC[C@H]1c1ccccc1	251613748	PWPUDWPPMMGLEP-DRZSPHRISA-N	189.302	2.918	0	30	AFAC	
O=Cc1cccc(-c2ccoc2)c1	68978263	ZUWNXKCDFJDTIK-UHFFFAOYSA-N	172.183	2.759	0	30	AFAC	
CC[C@@]1(CC(C)C)CCCN1	85698823	IBMDDFLQZDSEQU-JTQLQIEISA-N	155.285	2.565	0	30	AFAC	
C=Cc1ccc(Cl)cc1C(=O)O	238644204	OQHFZIWSRDWBDV-UHFFFAOYSA-N	182.606	2.681	0	30	AFAC	
Cc1cnc(C2CCCCC2)cn1	45814407	YTBFGVVZOQOLHK-UHFFFAOYSA-N	176.263	2.833	0	30	AFAC	
C[C@@H]1CCCn2cnc3cccc1c32	95923950	WLUSZTJVLKIABC-SECBINFHSA-N	186.258	2.934	0	30	AFAC	
CCCC[C@H](CO)CCC	5821866	JSUXZEJWGVYJJG-SECBINFHSA-N	144.258	2.585	0	30	AFAC	
CC(C)c1n[nH]c2c(F)c(F)ccc12	98180620	NYEUIAJRRGEMLN-UHFFFAOYSA-N	196.200	2.965	0	30	AFAC	
Fc1cc(Cl)c2c(c1)NCCC2	213222982	MYMUYGCOWKFYQT-UHFFFAOYSA-N	185.629	2.837	0	30	AFAC	
CCCC[C@H](C)C(C)(C)OC=O	38614973	PIVRMVYQHOUADC-VIFPVBQESA-N	172.268	2.764	0	30	AFAC	
C/C=C(\C)C(=O)OCCCC(C)C	38647553	IGQMPEJHZCJCHT-BJMVGYQFSA-N	184.279	2.932	0	30	AFAC	
CSCc1ccc(NC(C)=O)cc1	196706145	MLTRBDWIXXTVMY-UHFFFAOYSA-N	195.287	2.508	0	30	AFAC	
CC(=O)c1cnc2c(C)cccc2c1	83276313	SICCGLCRKPFNRD-UHFFFAOYSA-N	185.226	2.746	0	30	AFAC	
CC(=O)OCC[C@@H](C)c1ccccc1	33506718	DCQSJWISXFTJAP-SNVBAGLBSA-N	192.258	2.743	0	30	AFAC	
CC(C)C[C@](C)(N)c1ccccc1	37379207	RCRLWOMUBRFALY-LBPRGKRZSA-N	177.291	2.907	0	30	AFAC	
CC(F)(F)c1cc(N)ccc1F	107269567	KPFHVJDYMDWZLX-UHFFFAOYSA-N	175.153	2.520	0	30	AFAC	
CC1(C)CC(=O)CC(C)(C)S1	5762102	CGAPIUWHWGPGJN-UHFFFAOYSA-N	172.293	2.640	0	30	AFAC	
O=C(O)CC(C1CCC1)C1CCC1	84250330	RGDXNRXPYAMLFH-UHFFFAOYSA-N	182.263	2.678	0	30	AFAC	
CC(O)=C1CCCCC1	100217548	ULDSHVAMTLXGCH-UHFFFAOYSA-N	126.199	2.783	0	30	AFAC	
C[C@H]1CCC[C@]2(CCCC(=O)O2)C1	38647916	ARHBNCKQGPMGQO-ONGXEEELSA-N	182.263	2.662	0	30	AFAC	
Cc1cccc([C@@H](C)CC(=O)O)c1	41046966	ZQXKCSVXVSJGNN-VIFPVBQESA-N	178.231	2.573	0	30	AFAC	
Cc1cc(N)c2ccc(C)c(C)c2n1	32099394	STEFEHAUBRHNNM-UHFFFAOYSA-N	186.258	2.742	0	30	AFAC	
CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C	6030600	WLTIDHLMFJRJHE-SCZZXKLOSA-N	166.264	2.814	0	30	AFAC	
CCc1cc(Cl)cc(C)c1N	33605796	WEGUQBDLWKTMOD-UHFFFAOYSA-N	169.655	2.793	0	30	AFAC	
CC(C)(C)[C@@H](N)CCc1ccccc1	36988328	UUDBDVVQGRCZLN-LBPRGKRZSA-N	191.318	2.993	0	30	AFAC	
CC(C)[C@@]1(C)OC[C@@H](C)S1	39103748	DSOFCEYCLIYWLF-SFYZADRCSA-N	160.282	2.511	0	30	AFAC	
O[C@@H]1CCCC[C@@H]1OC1CCCCC1	33605753	GBQDQIHYVCMANU-NEPJUHHUSA-N	198.306	2.639	0	30	AFAC	
CC1(C)CCC2(CCC2)C1=O	39111531	HSNBYJBIGSHJMD-UHFFFAOYSA-N	152.237	2.546	0	30	AFAC	
CCc1c(O)c(=S)ccn1CC	66102376	HMXGIMVMTIFQHT-UHFFFAOYSA-N	183.276	2.505	0	30	AFAC	
CC(C)(C)NCc1ccc(Cl)nc1	83343058	WTUASHBOYSPPCD-UHFFFAOYSA-N	198.697	2.623	0	30	AFAC	
CC(=O)c1cc(C(C)C)ccc1N	107995584	PAYYTXVLAFZGDH-UHFFFAOYSA-N	177.247	2.595	0	30	AFAC	
CC(C)(O)C(C)(C)c1ccsc1	616583000	SQLAQJVBDGJAQY-UHFFFAOYSA-N	184.304	2.797	0	30	AFAC	
CC(=O)O[C@@H](C)c1ccc(C)cc1	5832988	HOKHCDLSYKTSOU-VIFPVBQESA-N	178.231	2.619	0	30	AFAC	
C=COCCCCCC	1702394	YAOJJEJGPZRYJF-UHFFFAOYSA-N	128.215	2.727	0	30	AFAC	
C[C@@H]1CCC[C@@]2(CCCC(=O)O2)C1	38647918	ARHBNCKQGPMGQO-MWLCHTKSSA-N	182.263	2.662	0	30	AFAC	
COCc1ccccc1C(C)C	39103928	GKGYXGUEZIFXHG-UHFFFAOYSA-N	164.248	2.956	0	30	AFAC	
Cc1ncc(-c2ccc(F)cc2)[nH]1	39133227	YWBKDZXTYISVFV-UHFFFAOYSA-N	176.194	2.524	0	30	AFAC	
CC(C)C1CCC2(CC1)C[C@H]2CN	54587223	YQBHNIBFYMLJNJ-CXQJBGSLSA-N	181.323	2.798	0	30	AFAC	
CC1(C)CC(=O)[C@H]1c1ccccc1	215313826	VOPKZXHBZINPAK-LLVKDONJSA-N	174.243	2.769	0	30	AFAC	
CCCCCC1=N[C@@H](C)CN=C1C	33951737	WGZOVGGCHYCMNG-VIFPVBQESA-N	180.295	2.871	0	30	AFAC	
CC(C)[C@H]1CCc2ccccc2[C@H]1N	95829367	UQOQNUSKWSMPJT-YPMHNXCESA-N	189.302	2.905	0	30	AFAC	
Clc1cc2c(cc1Cl)NCC2	140493184	ICJRWHOYRYFHIL-UHFFFAOYSA-N	188.057	2.961	0	30	AFAC	
CCCc1ccc(N)c2cccnc12	306459803	BOQIVLMMXVESSE-UHFFFAOYSA-N	186.258	2.770	0	30	AFAC	
Cc1ccc(-c2cccc(CO)c2)nc1	67803050	ZJBWWRCBAGZIMY-UHFFFAOYSA-N	199.253	2.549	0	30	AFAC	
Oc1cccc(-c2ccns2)c1	82869723	FCDPMAHEIXHRCH-UHFFFAOYSA-N	177.228	2.516	0	30	AFAC	
C[C@@H](N)C1(c2ccc(Cl)cc2)CC1	84358973	FSOSCNUICYUIRO-MRVPVSSYSA-N	195.693	2.719	0	30	AFAC	
CC/C=C/CCO[C@H](CC)OC	38652354	LDUYDLGCMTVIIO-VQCYPWCPSA-N	172.268	2.742	0	30	AFAC	
CCCC/C=C/CC(=O)OCC	2567753	BCMYNNIPTQUKAC-BQYQJAHWSA-N	170.252	2.686	0	30	AFAC	endogenous,in-man
C[C@H](O)c1cc(F)ccc1Cl	95637139	FIYGPNJJPRDZHO-YFKPBYRVSA-N	174.602	2.532	0	30	AFAC	
Oc1cc(Cl)c(S)c(Cl)c1	98210179	XVFPOGSSXSNGLL-UHFFFAOYSA-N	195.070	2.988	0	30	AFAC	in-vitro
C[C@H](CC(C)(C)C)[C@@]12C[C@@H]1COC2=O	223550508	FOHDPKZXJXMQGV-LNLATYFQSA-N	196.290	2.622	0	30	AFAC	
CC1(OC(=S)S)CCCCC1	39090390	QVLOFUJDZQVSSS-UHFFFAOYSA-N	190.333	2.941	0	30	AFAC	
CC1(Nc2ccccc2)CC1	136116345	PTYLPHAGPZZWLT-UHFFFAOYSA-N	147.221	2.651	0	30	AFAC	in-vitro
CC(=O)[C@@H]1[C@H](C)CC=CC1(C)C	39071902	XTGNEGKUZLEJRU-SCZZXKLOSA-N	166.264	2.814	0	30	AFAC	
ON=C1C=CC(=Nc2ccccc2)C=C1	6096802	PSXLSKPBVUOWMZ-UHFFFAOYSA-N	198.225	2.715	0	30	AFAC	
CCN[C@H](C)Cc1ccc(F)cc1F	50886100	UMTJQTYXDACVPM-MRVPVSSYSA-N	199.244	2.505	0	30	AFAC	
CCCC(=O)CCC(C)C	2035127	JUTSLBALKVVBQM-UHFFFAOYSA-N	142.242	2.792	0	30	AFAC	
CC[C@H](C)C(=O)O[C@H](C)C(C)C	33608160	AVTPHFBHRSGVRP-DTWKUNHWSA-N	172.268	2.620	0	30	AFAC	
CCSc1cc(F)ccc1N	38312340	KUGVIHPTVZRLHZ-UHFFFAOYSA-N	171.240	2.520	0	30	AFAC	
CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@]1(C)O	38612051	AJVKAPQCJKEUSG-MIMYLULJSA-N	168.280	2.584	0	30	AFAC	
CCSc1ccc(O)c(C)c1	80299696	JWSTUXKSAUURKX-UHFFFAOYSA-N	168.261	2.813	0	30	AFAC	
Cc1c(C(=O)O)cccc1C1CC1	83890898	LDYJKXNFQOSIBA-UHFFFAOYSA-N	176.215	2.571	0	30	AFAC	
CCCCC[C@@H](C)OC(C)=O	5513208	VJYWBLDDQZIGJI-MRVPVSSYSA-N	158.241	2.518	0	30	AFAC	
C[C@@H]1CC[C@H]2C[C@]21Br	95924533	GDWBVPRIGGYWAS-DSYKOEDSSA-N	175.069	2.570	0	30	AFAC	
CC(=O)C[C@H]1CCCCCCC1=O	34329798	REGAJTKYVCJGQB-SNVBAGLBSA-N	182.263	2.505	0	30	AFAC	
CC[C@@H]1CCCC[C@@H](O)CC1	39059793	RWTSMTHEAHXRCJ-NXEZZACHSA-N	156.269	2.728	0	30	AFAC	
Cc1cc(Cl)nc2c1CCCC2	149036492	DGRWNVQDLPBFTD-UHFFFAOYSA-N	181.666	2.922	0	30	AFAC	
O=C1CC[Si]2(CCCC2)CC1	238615715	YTDLGICQZLBUSW-UHFFFAOYSA-N	168.312	2.592	0	30	AFAC	
N#[N+]c1cccc(Br)c1	38303503	PTRYCJFUVWXEPB-UHFFFAOYSA-N	184.016	2.934	0	30	AFAC	
Cc1ccc([C@@H]2CCNC[C@@H]2C)cc1	85424819	ROWIRYBJGZUMLB-WCQYABFASA-N	189.302	2.708	0	30	AFAC	
CC1(C)CN[C@H]1c1ccc(F)c(F)c1	219584526	GSIKBAZSTLJZPD-JTQLQIEISA-N	197.228	2.635	0	30	AFAC	
COc1ccc(CC2CC2)cc1	28019852	SHLSJFDJYSSUIP-UHFFFAOYSA-N	162.232	2.648	0	30	AFAC	
CCC[C@H](C)Oc1cccc(N)c1	72266643	QSQATXMXDDWAMH-VIFPVBQESA-N	179.263	2.836	0	30	AFAC	in-vitro
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC=O	15773033	XEYZAKCJAFSLGZ-MXWKQRLJSA-N	184.279	2.620	0	30	AFAC	
CO[P@](=O)(c1ccccc1)C(C)C	21998549	MIEHXSUWVVIQNM-ZDUSSCGKSA-N	198.202	2.645	0	30	AFAC	
CCC(C)(CC)CCCCO	33608869	TYFNQJAGNXQNCT-UHFFFAOYSA-N	158.285	2.975	0	30	AFAC	
CC(=O)C(C(C)C)C(C)C	86356558	YLJJHNOCQAERGL-UHFFFAOYSA-N	142.242	2.504	0	30	AFAC	
CCCOc1cccc(F)c1	2385990	VLHPKJTYPNUVOX-UHFFFAOYSA-N	154.184	2.615	0	30	AFAC	
CC(C)CC(=O)O[C@@H]1C=CCCC1	33506606	VTPOVJAZJFDVMX-SNVBAGLBSA-N	182.263	2.684	0	30	AFAC	
CCO[C@@H](C)OCc1ccccc1	34065093	QZLCHWYDADOBGM-SNVBAGLBSA-N	180.247	2.586	0	30	AFAC	
O[C@@H]1C=C(c2ccc(Cl)cc2)CC1	83548662	REKSRCNQORYVMW-NSHDSACASA-N	194.661	2.878	0	30	AFAC	in-vitro
CC1(C)Cc2ccc(Cl)c(N)c2O1	199400876	FLJOUPKKYKVQSS-UHFFFAOYSA-N	197.665	2.636	0	30	AFAC	in-vitro
C/C=C/C(=O)O[C@H](C)CC(C)C	5132762	VCLJLOIXTASTGU-VUHVRTRXSA-N	170.252	2.540	0	30	AFAC	
CCCCOc1ccc(Cl)nc1	87542927	MKMNCGKKULINJW-UHFFFAOYSA-N	185.654	2.914	0	30	AFAC	
CC(C)C1=NCC(C)(C)S1	96336382	HHQSUSGDCHSDTO-UHFFFAOYSA-N	157.282	2.566	0	30	AFAC	
CC(=O)c1cc(C(C)(C)C)ccc1N	107995675	JNBAIPBJSKSQBY-UHFFFAOYSA-N	191.274	2.769	0	30	AFAC	
CC(C)N(C)Cc1ccc(Cl)nc1	19407673	KVXNMJUYGSKIKB-UHFFFAOYSA-N	198.697	2.575	0	30	AFAC	
c1cnn(C2CCCCCC2)c1	40928720	DBMOSJYCLCNUFZ-UHFFFAOYSA-N	164.252	2.778	0	30	AFAC	in-vitro
N[C@@H](CC(F)(F)F)c1ccsc1	78677306	LLBIWSVARQOCCY-LURJTMIESA-N	195.209	2.700	0	30	AFAC	
Cc1ccc(C(F)F)cc1C(=O)O	213230209	JGIWRQCHVZDFDB-UHFFFAOYSA-N	186.157	2.631	0	30	AFAC	
Cc1cccc2occc12	2013349	IOOGOHRKXRMUEQ-UHFFFAOYSA-N	132.162	2.741	0	30	AFAC	
CC(C)[C@H](N)c1cccc(Cl)c1	35572053	QSNJTSCLCFQIJO-JTQLQIEISA-N	183.682	2.996	0	30	AFAC	
CC(C)CC[C@@H]1CCC(=O)C1	82730651	KEKGVGPMNJKXQT-SECBINFHSA-N	154.253	2.792	0	30	AFAC	
CC(C)(C)Oc1cccc(O)c1	39245153	ZTMXCTDRYVPSDS-UHFFFAOYSA-N	166.220	2.570	0	30	AFAC	
CC[C@H]1C[C@]1(N)c1cccc(C)c1	86202000	PDMGEVAHVUYGPY-CMPLNLGQSA-N	175.275	2.579	0	30	AFAC	in-vitro
CC(C)=CCC[C@@]1(C)CC[C@H](O)O1	34477621	XMUFJLLRDCVSDT-MNOVXSKESA-N	184.279	2.620	0	30	AFAC	
C[C@@H]1CCNc2ccc(F)cc21	82403459	TXVCAORLDQKDKN-SSDOTTSWSA-N	165.211	2.745	0	30	AFAC	
Cc1cc(Cl)cc2c1CCC[C@@H]2N	211722129	SZMHVFIDEZYARR-NSHDSACASA-N	195.693	2.985	0	30	AFAC	
CC/C=C(\C)COC(=O)C(C)C	38647430	OVNNCFCHTKRDGZ-RMKNXTFCSA-N	170.252	2.542	0	30	AFAC	
O=C1c2ccccc2CC12CCCC2	38973686	FRNYYHWVVGULQU-UHFFFAOYSA-N	186.254	2.986	0	30	AFAC	
CC/C=C\CCOC(=O)C=C(C)C	44709903	NIWIFUKCMGYZHJ-WAYWQWQTSA-N	182.263	2.852	0	30	AFAC	
CCC[C@H]1CC(C)=CC1=NO	394641534	NTEYOJGGIBZPSA-QMMMGPOBSA-N	153.225	2.583	0	30	AFAC	
Fc1cc2ccccc2c(F)n1	60300056	YUUGFARVOSOCLZ-UHFFFAOYSA-N	165.142	2.513	0	30	AFAC	
N[C@H]1CCC[C@H](c2ccc(F)cc2)C1	70637065	UYSCMAJCSNUILT-JQWIXIFHSA-N	193.265	2.811	0	30	AFAC	
CCC(=O)SCCC(C)C	96330741	ZRKSTUORYFTABS-UHFFFAOYSA-N	160.282	2.702	0	30	AFAC	
CC(C)=CCC[C@]1(C)OC[C@@H](C)O1	6031292	WBZMYLUNPPFHTA-GHMZBOCLSA-N	184.279	2.884	0	30	AFAC	endogenous,in-man
C[C@@H]1CCc2nc(Cl)sc2C1	47845026	GIAGDCRNCPWTFX-RXMQYKEDSA-N	187.695	2.921	0	30	AFAC	
Cc1cccc2c1OC(=O)CC2(C)C	72191334	NVBIWLJQMCJZHL-UHFFFAOYSA-N	190.242	2.582	0	30	AFAC	
CC(=O)C1C(C)(C)CC(=O)CC1(C)C	5196412	BFDXJNAUFLSGBZ-UHFFFAOYSA-N	196.290	2.607	0	30	AFAC	
CC(C)=CC/C=C(\C)[C@@H](C)O	6032385	RJSWINAXCPBTMV-TTZKWOQHSA-N	154.253	2.670	0	30	AFAC	
CC(=O)C1(c2ccccc2)CCC1	11833064	BOTZEZSQGAVDGN-UHFFFAOYSA-N	174.243	2.697	0	30	AFAC	
CC[Si](CC)(CC)CCCO	195772360	MXOBSCBSDTUTGD-UHFFFAOYSA-N	174.360	2.877	0	30	AFAC	
Cc1ccc(O[C@H]2CCCCO2)cc1	6070967	CLBYZOIXSNMRNV-LBPRGKRZSA-N	192.258	2.900	0	30	AFAC	
CC1=C(CO)CCC(C)(C)C1	14822347	BIZXZBCIHICFGV-UHFFFAOYSA-N	154.253	2.505	0	30	AFAC	in-vitro
C[C@H](O)C[C@@H](C)CC(C)(C)C	17407517	FHQUDZUTAZYJRH-BDAKNGLRSA-N	158.285	2.830	0	30	AFAC	
Cc1nc2c(nc1C)[C@H](C)C[C@@H]2C	45814393	MXNQURSDDQRSMD-KNVOCYPGSA-N	176.263	2.704	0	30	AFAC	
CCc1ocnc1-c1ccccc1	3624596	ZPTUKBKYBPCXFS-UHFFFAOYSA-N	173.215	2.904	0	30	AFAC	
CCCCOC(=O)C1CCCCC1	31308516	IPGMIYAOWRJGBE-UHFFFAOYSA-N	184.279	2.910	0	30	AFAC	
CC1=C[C@@H](OC=O)[C@@H](C(C)C)CC1	5767634	DGUJSWWZSWEZCR-GHMZBOCLSA-N	182.263	2.540	0	30	AFAC	
C=C[P@@](=O)(CC)c1ccccc1	21998573	FTRXXAVDMIJODA-GFCCVEGCSA-N	180.187	2.838	0	30	AFAC	
CC/C=C/c1cccnc1	33838475	KTXMSWAHSUYOHZ-HWKANZROSA-N	133.194	2.505	0	30	AFAC	
O=C(O)c1coc2c(Cl)cccc12	82909731	MOPRSSLPVFTAGU-UHFFFAOYSA-N	196.589	2.784	0	30	AFAC	
OC1(c2ccc(Cl)s2)CCC1	87335606	BULIFWACEWSKMZ-UHFFFAOYSA-N	188.679	2.773	0	30	AFAC	
C[C@H]1CCCn2cnc3cccc1c32	95923951	WLUSZTJVLKIABC-VIFPVBQESA-N	186.258	2.934	0	30	AFAC	
CC(=O)OC(C)(C)[C@@H]1C[C@H]2C=C[C@H]1C2	100226228	ZFKZNKMNPKUCKM-GARJFASQSA-N	194.274	2.540	0	30	AFAC	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H](C)C(C)=C[C@@H]12	267326189	HRIIZDLPCYHPGW-PCEBWVJKSA-N	192.302	2.870	0	30	AFAC	
CC(=O)c1cccn1C=C(C)C	39071416	INPDUHMRCHDTIC-UHFFFAOYSA-N	163.220	2.571	0	30	AFAC	
COc1ccc2c(c1)C(C)(C)CC2	39201082	HADAVSLDWIFQNY-UHFFFAOYSA-N	176.259	2.919	0	30	AFAC	in-vitro
CCC[C@@H]1CCCC[C@@H]1CN	83825340	AAFUCSWEFOUMQC-NXEZZACHSA-N	155.285	2.552	0	30	AFAC	
Fc1ccc2c(c1)CCCC2	90558470	XGWIRSZFRQRNPG-UHFFFAOYSA-N	150.196	2.705	0	30	AFAC	
CC(=O)O[C@@H]1C[C@@H]2[C@@H](C[C@H]1C)C2(C)C	256081574	UWKSAKQUWSBZEJ-QCNRFFRDSA-N	196.290	2.620	0	30	AFAC	
CCN(CC)P(CC)CC	2169072	IOLWHTAVAUCOPP-UHFFFAOYSA-N	161.229	2.765	0	30	AFAC	
CC(C)(C)[C@@H]1CCC[C@@H](O)C1	39252765	NPURTPKIWWAXOG-RKDXNWHRSA-N	156.269	2.584	0	30	AFAC	
O[C@@H](c1cccc(Cl)c1)C(F)F	83137818	ZMQZZJOHZUMSSD-ZETCQYMHSA-N	192.592	2.639	0	30	AFAC	
C/C=C/C1=CC[C@H](C(C)=O)CC1	96341637	RUAJLMPLRCGEKX-UFFNRZRYSA-N	164.248	2.878	0	30	AFAC	
C[C@H]1C=Cc2nc3ccccc3n21	95923865	IDHDVEJTQQWKFZ-QMMMGPOBSA-N	170.215	2.624	0	30	AFAC	
CC1CC(N)(c2c(F)cccc2F)C1	707680657	ACXYBPQCKZGXTO-UHFFFAOYSA-N	197.228	2.549	0	30	AFAC	
CCC[C@@H](C)CC[C@H](C)N	1843701	JHLSRARFRAZKEV-BDAKNGLRSA-N	143.274	2.550	0	30	AFAC	
CCNC(=O)[C@@H](CC(C)C)[C@H](C)CC	33506913	QVCDGEQFSCTPBS-MNOVXSKESA-N	199.338	2.831	0	30	AFAC	
CCC[C@@H]1CC(=O)C[C@H]1CC	34016798	CGTHIZOWBBAQMQ-RKDXNWHRSA-N	154.253	2.792	0	30	AFAC	
CCCc1c(C)ccnc1C	39051700	ORHFCJUBTJSGDB-UHFFFAOYSA-N	149.237	2.651	0	30	AFAC	
NCCCC1CCCCCC1	44280325	PZJDCELJYZBWDK-UHFFFAOYSA-N	155.285	2.696	0	30	AFAC	
CC(C)(C)C1(C(=O)O)CCCC1	75560157	MCNBSOUNKZZLBI-UHFFFAOYSA-N	170.252	2.678	0	30	AFAC	
CC[C@H](OC(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2	223651443	JWKUMOFHZXCDJL-QEYWKRMJSA-N	196.246	2.672	0	30	AFAC	
CC(C)c1nnc(C(C)C)s1	33985923	OSNBUGBUMPTDKE-UHFFFAOYSA-N	170.281	2.785	0	30	AFAC	
CCC1(CN)CCCCCC1	83779028	LYLSRCLHLHRRLL-UHFFFAOYSA-N	155.285	2.696	0	30	AFAC	
CCSCCCNc1ccccn1	134758395	HVCGTEXOXMSLTR-UHFFFAOYSA-N	196.319	2.637	0	30	AFAC	
C/C=C(/C)C(=O)OC[C@@H](C)CC	33949625	DEJJNOHKWLTTKE-HWPCKVLBSA-N	170.252	2.542	0	30	AFAC	
CC1(C)C=Cc2sccc2O1	38665543	JIVGFTRLLYSYQT-UHFFFAOYSA-N	166.245	2.932	0	30	AFAC	in-vitro
CC[C@@H](C)c1coc(C=O)c1	39062181	RLOGANLHEDRMSE-SSDOTTSWSA-N	152.193	2.606	0	30	AFAC	
CC(C)Oc1ccccc1C(C)(C)N	87511300	ZINMPAXXCTYLGO-UHFFFAOYSA-N	193.290	2.668	0	30	AFAC	
Cc1cc2c(c(C)c1C)CCCN2	230567788	VRZKZHDAKOGLNE-UHFFFAOYSA-N	175.275	2.970	0	30	AFAC	
C[C@H](CCN)C1CCCCC1	34427849	LVOJPLUEOINCFY-SECBINFHSA-N	155.285	2.552	0	30	AFAC	
C=C[C@@H](C)[C@@H](C)/C=C(\C)C=O	38637456	JPZHEFRWMYVYQE-ZQMPTTJKSA-N	152.237	2.590	0	30	AFAC	
O=C1C[C@@H]2CCCCC[C@H]2C1	39244496	JUCWGQDAFCFNEP-IUCAKERBSA-N	152.237	2.546	0	30	AFAC	
CCc1cc(C=O)cc(CC)c1	15443429	PNJMDOYTIFLVEX-UHFFFAOYSA-N	162.232	2.624	0	30	AFAC	
CC1(C)CCCC(C)(C)C1N	34289532	HUAAXEGWVZBZHR-UHFFFAOYSA-N	155.285	2.550	0	30	AFAC	
C[C@@H]1CCNc2cc(F)ccc21	82403461	ZBWAMAZHUGEYAT-SSDOTTSWSA-N	165.211	2.745	0	30	AFAC	
CC(=O)O[C@@H]1C[C@@H]2[C@@H](C[C@@H]1C)C2(C)C	256081572	UWKSAKQUWSBZEJ-AYHFEMFVSA-N	196.290	2.620	0	30	AFAC	
CCCCCCC1OCC=CCO1	5820267	BKMHRWAUFCKQFT-UHFFFAOYSA-N	184.279	2.886	0	30	AFAC	
C[C@H](N)[C@H]1CCC[C@@H]1c1ccccc1	221381931	PWPUDWPPMMGLEP-CYZMBNFOSA-N	189.302	2.918	0	30	AFAC	
COC(=O)c1ccccc1C1CCC1	224281460	HQNPFYICYGCALJ-UHFFFAOYSA-N	190.242	2.741	0	30	AFAC	
CCCCC[C@@H](O)c1ccco1	5513438	DWNAWEKBEBTKDE-SECBINFHSA-N	168.236	2.893	0	30	AFAC	
CCNC(=O)[C@@]1(C(C)C)CCC[C@@H]1C	5852816	XDJYXLAMICXHRP-CMPLNLGQSA-N	197.322	2.585	0	30	AFAC	
Cc1cc([C@@H](O)C2CC2)ccc1F	32007407	YBUARYQDBOZGOK-NSHDSACASA-N	180.222	2.578	0	30	AFAC	in-vitro
Cc1ccc(NC2CCC2)cc1	44480164	ASXGIRGREJQHOS-UHFFFAOYSA-N	161.248	2.959	0	30	AFAC	
C[C@H]1C[C@@H](C2CCCCC2)CN1	70586553	ISJSWPCHDCEPCA-GXSJLCMTSA-N	167.296	2.565	0	30	AFAC	
O=C(O)[C@H]1CC[C@H](C2CCC2)CC1	407985639	AVMXPEPDNJXDGW-MGCOHNPYSA-N	182.263	2.678	0	30	AFAC	
CCCCCc1cnc(C)c(C)n1	26667827	VKYMJNLWOOCXDZ-UHFFFAOYSA-N	178.279	2.826	0	30	AFAC	
CC[C@@H](OC(C)=O)c1ccc(F)cc1	38293071	VGONXVXXUMHENH-LLVKDONJSA-N	196.221	2.840	0	30	AFAC	in-vitro
CC1(C)CC(CO)CC(C)(C)C1	78212716	OCUOBEKZVXTIEG-UHFFFAOYSA-N	170.296	2.831	0	30	AFAC	
Nc1ccccc1Oc1nccs1	36667295	JPDAKQMTWGAVEY-UHFFFAOYSA-N	192.243	2.518	0	30	AFAC	
CC[C@H]1CNc2cccc(Cl)c2O1	62522399	ITEJHFNAMVPAFK-ZETCQYMHSA-N	197.665	2.923	0	30	AFAC	in-vitro
FC(F)(F)c1cc2cc[nH]c2cn1	89213132	CHKXMUHSWBVSIA-UHFFFAOYSA-N	186.136	2.582	0	30	AFAC	
Cc1noc2ccc(Cl)cc12	104401691	PHZBRZBTCWCSLE-UHFFFAOYSA-N	167.595	2.790	0	30	AFAC	
CC1=C(C)SCCS1	5457228	FAYLFGHUYPPDPQ-UHFFFAOYSA-N	146.280	2.718	0	30	AFAC	
N[C@@H]1CCC[C@@H]1c1ccccc1Cl	60714290	GNPPIVFFQGMMCI-MWLCHTKSSA-N	195.693	2.935	0	30	AFAC	in-vitro
C=CC[C@@H](C)OC(=O)c1ccccc1	32165729	QLQPHDBTEQSJKE-SNVBAGLBSA-N	190.242	2.808	0	30	AFAC	
CCCC1CCC(C(=O)OC)CC1	32302897	HKSRVMZNIUYTFW-UHFFFAOYSA-N	184.279	2.766	0	30	AFAC	
CCC(=O)O[C@@H]1CCC=CCCC1	38647632	GYPGHUSMHOALCO-SNVBAGLBSA-N	182.263	2.829	0	30	AFAC	
CC/C=C/C(=O)Oc1ccc(C)cc1	33842444	GWNIQJQALOEHTE-SNAWJCMRSA-N	190.242	2.867	0	30	AFAC	
C[C@@H](c1ccccc1S)N(C)C	33943362	VJMIMNPPYKERKN-QMMMGPOBSA-N	181.304	2.598	0	30	AFAC	
CC/C=C\CCC(=O)CCC(C)=O	33953547	CMOKFBMAFUYELN-PLNGDYQASA-N	182.263	2.671	0	30	AFAC	
CC[C@H]1CCCC(=O)CC1	34721594	KURXRTNJIITRCV-QMMMGPOBSA-N	140.226	2.546	0	30	AFAC	
CCCC[C@H](C)CC1OCCO1	38637272	ZFHUCYSXTQCMMB-VIFPVBQESA-N	172.268	2.576	0	30	AFAC	
CCOC(=O)[C@@H](C)CC(C)(C)C	137280254	VRMZGUKRQVZNCO-QMMMGPOBSA-N	172.268	2.622	0	30	AFAC	
COC(=O)c1ccc2ccsc2c1	79559047	LUAQLMFNQYOVPQ-UHFFFAOYSA-N	192.239	2.688	0	30	AFAC	
N[C@@H]1CCCCC12CCCCC2	107404191	WDIVXYOUSUTMSD-SNVBAGLBSA-N	167.296	2.838	0	30	AFAC	
CCCCC(=O)[C@](C)(O)C(C)(C)C	196223702	AUTKHDMDXOJGAA-NSHDSACASA-N	186.295	2.543	0	30	AFAC	
CNCc1oc2c(C)cccc2c1C	77068488	MTVNXYQBRLQDOU-UHFFFAOYSA-N	189.258	2.769	0	30	AFAC	
CCC[C@@H](C)N[C@H](C)CCC	2560592	ZZJKGVPMLGIOTF-NXEZZACHSA-N	157.301	2.953	0	30	AFAC	
CCCC/C=C(/CO)CCC	38614068	BUHGPTZACAIKST-CSKARUKUSA-N	156.269	2.895	0	30	AFAC	
Cc1c(F)cnc2ccccc12	104678444	NBSSLTLKZGDWRU-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
CC1(C)Cc2ccc(C(=O)O)cc2C1	201921696	OETAGHMATZNMKL-UHFFFAOYSA-N	190.242	2.510	0	30	AFAC	
CC(=O)Nc1cccc(C2CC2)c1C	39126452	ZDGNTFHZXGHARE-UHFFFAOYSA-N	189.258	2.831	0	30	AFAC	
CC1(C)CCC[C@@H](C(=O)O)CC1	83435521	ZATOTMBDEGLOGS-MRVPVSSYSA-N	170.252	2.678	0	30	AFAC	
CCc1ccc2ncccc2c1	14628447	VDOYSQQOKJDYDR-UHFFFAOYSA-N	157.216	2.797	0	30	AFAC	
Cc1c(Cl)ncc2cc[nH]c12	43220690	SQJKCHGMQRSOIE-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	in-vitro
Cc1nc(C(C)C)sc1[C@@H](C)O	44594115	HELXURPRECQBSH-SSDOTTSWSA-N	185.292	2.628	0	30	AFAC	in-vitro
CC(C)[C@@H]1CCc2ccccc2[C@@H]1N	95829364	UQOQNUSKWSMPJT-WCQYABFASA-N	189.302	2.905	0	30	AFAC	
COCC[C@@H]1CCNc2ccccc21	213156009	CJCMAIBOOONSOC-JTQLQIEISA-N	191.274	2.622	0	30	AFAC	
Cc1cc2occ(C)c2cc1O	39136402	IMABOBLFKQOVOD-UHFFFAOYSA-N	162.188	2.755	0	30	AFAC	
COc1ccc2c(C)nccc2c1	104851379	OWDSYQHGTWALKU-UHFFFAOYSA-N	173.215	2.552	0	30	AFAC	
O=C1c2ccccc2[C@H]2CC[C@H]1C2	105335035	IBFUSCJVVKLKGK-IUCAKERBSA-N	172.227	2.767	0	30	AFAC	
CCCCC(=O)OC[C@@H](C)CC	32154428	FOJKZJAPKUOYKR-VIFPVBQESA-N	172.268	2.766	0	30	AFAC	
N[C@H]1C[C@H](c2ccc(F)c(Cl)c2)C1	238851187	FSMRURMJWBDLAZ-ZKCHVHJHSA-N	199.656	2.684	0	30	AFAC	
CCCCCO[P@@](C)(=O)OC	32135761	BFVHKYLTFOSXEI-NSHDSACASA-N	180.184	2.663	0	30	AFAC	
c1ncc(C2CCCCC2)o1	199450402	FAKPZSLBAFTRCJ-UHFFFAOYSA-N	151.209	2.722	0	30	AFAC	
Clc1nccc2c(Cl)nccc12	95642695	MYZUEYHVQJKHGJ-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
CCCCCc1cc(C)cc(=O)o1	103168682	GBYBTBXDHBXDMQ-UHFFFAOYSA-N	180.247	2.681	0	30	AFAC	
C=CC[C@@H]1CCN1C(=O)OC(C)(C)C	147771606	ZDGPHUPVJKKFPG-SECBINFHSA-N	197.278	2.572	0	30	AFAC	
CC(=O)c1ccccc1NC(C)C	84544182	CUWJDYSCKZNNQA-UHFFFAOYSA-N	177.247	2.710	0	30	AFAC	
O=C1CCC2(CC2)c2ccccc21	238583952	PWXZLGVZNJPXIV-UHFFFAOYSA-N	172.227	2.695	0	30	AFAC	
O=Cc1cc2cccc(Cl)c2[nH]1	37632885	UTDUWOCDGAGDFD-UHFFFAOYSA-N	179.606	2.634	0	30	AFAC	
CCCC(=O)O[C@@H]1CCC[C@@H]1C	39111874	QVOMPQNXNSNAGE-DTWKUNHWSA-N	170.252	2.518	0	30	AFAC	
C=C[C@H](C)[C@@H](C)/C=C(\C)C=O	38637452	JPZHEFRWMYVYQE-OKJFYCPLSA-N	152.237	2.590	0	30	AFAC	
Cc1cccnc1NC(C)(C)C	51971064	YLNITNIQZMQEBR-UHFFFAOYSA-N	164.252	2.600	0	30	AFAC	
C#CCC1CCCCCC1	79424903	WXOBRPHGBIXJJS-UHFFFAOYSA-N	136.238	2.980	0	30	AFAC	
CC(=O)Cc1ccc2occc2c1	82868189	NKGQJFUMMXXUQW-UHFFFAOYSA-N	174.199	2.564	0	30	AFAC	
CCOC(=O)C=C1CCC(C)CC1	38266172	URCULVSYHQBTAV-UHFFFAOYSA-N	182.263	2.686	0	30	AFAC	
c1nc2cc3cocc3cc2o1	39128745	OAOZEGIAHWTUOM-UHFFFAOYSA-N	159.144	2.574	0	30	AFAC	
C1=C(c2ccccc2)CC1	111339663	KMWHNPPKABDZMJ-UHFFFAOYSA-N	130.190	2.864	0	30	AFAC	
CC1=C[C@H](OC=O)[C@@H](C(C)C)CC1	5767400	DGUJSWWZSWEZCR-MNOVXSKESA-N	182.263	2.540	0	30	AFAC	
C[C@@H]1C[C@@]1(N)c1ccc(Cl)cc1	11883994	SGEDZMQZECEZOF-XCBNKYQSSA-N	181.666	2.534	0	30	AFAC	in-vitro
CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@@H]12	606573403	ATTDNHNDBNMYBQ-LDMBFOFVSA-N	178.275	2.624	0	30	AFAC	
CCC[C@@H](CO)C[C@H](C)CC	33605395	VZXWJVFQXZUFQS-NXEZZACHSA-N	158.285	2.831	0	30	AFAC	
CSc1ccc(-c2ncc[nH]2)cc1	89202752	IUFJXFHLAXWHBO-UHFFFAOYSA-N	190.271	2.799	0	30	AFAC	
CC(=O)CCCCOc1ccccc1	22003715	DRGZQTLLSMWIME-UHFFFAOYSA-N	192.258	2.825	0	30	AFAC	
CC1=C2CC[C@H](C)C[C@@H]2OCC1	38645833	GXAYAOBBVDEENR-KWQFWETISA-N	166.264	2.912	0	30	AFAC	
CC[C@]1(Cl)CC(C)(C)CC1=O	39128064	UCZQGVZELIAPGQ-VIFPVBQESA-N	174.671	2.763	0	30	AFAC	
CCn1cnc2ccc(Cl)cc21	40417173	AXKQUPOVGQJNCU-UHFFFAOYSA-N	180.638	2.710	0	30	AFAC	
CC(=O)[C@@H](C)C(=O)[C@H](C)CC=C(C)C	33637421	UQFBGHSPOHCDIM-NXEZZACHSA-N	196.290	2.773	0	30	AFAC	
CCC(=O)[C@H](C)Cc1ccccc1	41199546	DTLXHCFHRITUHW-SNVBAGLBSA-N	176.259	2.844	0	30	AFAC	
C[C@@H](CCc1ccccc1)[C@@H](C)O	38613442	PRCGAVVRFUPYKL-WDEREUQCSA-N	178.275	2.636	0	30	AFAC	
COc1c(Cl)ccc(Cl)c1N	59595293	DSTYKCDGDXOVOZ-UHFFFAOYSA-N	192.045	2.584	0	30	AFAC	
CCCCCNOCc1ccccc1	83116153	DQDKBARNLQAJCV-UHFFFAOYSA-N	193.290	2.898	0	30	AFAC	
Cc1cc(=O)c2c(C)ccc(C)c2o1	2001097	KJRCVOWXLZJQKW-UHFFFAOYSA-N	188.226	2.718	0	30	AFAC	
CC[C@@H]1CC=CCC1	78062275	CFOHRCNONSEVOJ-MRVPVSSYSA-N	110.200	2.753	0	30	AFAC	in-vitro
O[C@H]1C[C@@H](c2cccc(Cl)c2)C1	238857015	XRENHEYMBXIJNW-WAAGHKOSSA-N	182.650	2.578	0	30	AFAC	
CCOC(=O)[C@@H]1[C@@H](CC(C)C)C1(C)C	32217711	JMFHXKLCDSCLTQ-ZJUUUORDSA-N	198.306	2.868	0	30	AFAC	
CC(=O)c1cc2cccc(F)c2[nH]1	82320110	HYPSCSNQQWADEW-UHFFFAOYSA-N	177.178	2.510	0	30	AFAC	
Nc1c(Cl)ccc2ccoc12	95935941	HLBZNYOCYAXWMB-UHFFFAOYSA-N	167.595	2.668	0	30	AFAC	
CC(C)[C@@H]1NCC12CCCCCC2	307562719	BPISNDDDCUHALG-NSHDSACASA-N	181.323	2.955	0	30	AFAC	
CC[C@H](N)C1CCCCCC1	34448558	GOUFTKJJGRYTAB-JTQLQIEISA-N	155.285	2.694	0	30	AFAC	
COc1ccnc2ccc(Cl)cc12	77255307	UMCWMAIKLWFHTO-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
C[C@]1(CC2CCCC2)CCCN1	85697752	BWAFSHLDVGFVHP-LLVKDONJSA-N	167.296	2.709	0	30	AFAC	
Cc1ccc2cnc(C)cc2c1	104685005	OUSUBDOSELFGLT-UHFFFAOYSA-N	157.216	2.852	0	30	AFAC	
CCCC[C@]1(C)OCC[C@H](C)O1	34064570	OJNPEUTUBVMNQK-VHSXEESVSA-N	172.268	2.718	0	30	AFAC	
CC1(C)CCc2ccccc2[C@H]1N	83255054	BXNUTDVMNFQGLN-LLVKDONJSA-N	175.275	2.659	0	30	AFAC	in-vitro
CCCC[C@@H](C)C(C)(C)OC=O	38614971	PIVRMVYQHOUADC-SECBINFHSA-N	172.268	2.764	0	30	AFAC	
CC(C)N1CCCCCCC1	39103363	WXRVWIVUBDOQEU-UHFFFAOYSA-N	155.285	2.661	0	30	AFAC	
Cc1cccnc1Cc1ccccc1	5161383	HYSALCMXIKJFNX-UHFFFAOYSA-N	183.254	2.981	0	30	AFAC	
CC(C)CCC[C@@H](C)[C@@H](C)O	5440945	XCWMPEYBKUYTLZ-NXEZZACHSA-N	158.285	2.830	0	30	AFAC	
c1ccc([C@@H]2NCC23CCC3)cc1	238856510	WBXZRRVBGSPLKV-NSHDSACASA-N	173.259	2.501	0	30	AFAC	in-vitro
Cc1cccc([C@H]2CCC(=O)C2)c1	32006745	PHSRAAHWTNDHIY-NSHDSACASA-N	174.243	2.832	0	30	AFAC	
c1noc2c1-c1c-2c2ccc1o2	201210316	UXTYLTMMPBNSEZ-UHFFFAOYSA-N	157.128	2.506	0	30	AFAC	
C[C@H](CO)C[C@H](C)c1ccccc1	33610605	SXGYZCMGVZKIPJ-QWRGUYRKSA-N	178.275	2.809	0	30	AFAC	
C[C@H]1Cc2cc(Cl)ccc2N1	71484194	LFMPGQVKFLTDCT-LURJTMIESA-N	167.639	2.697	0	30	AFAC	in-vitro
C[C@H]1C[C@](C)(c2ccccc2)CO1	6066725	GPMLJOOQCIHFET-JQWIXIFHSA-N	176.259	2.753	0	30	AFAC	endogenous,in-man
Cc1ccc2ccsc2n1	32190004	AOQNBQVLAHPFGC-UHFFFAOYSA-N	149.218	2.605	0	30	AFAC	
C[C@H]1Cc2ccccc2N[C@H]1C	70651395	SLSDPKHJHDRZFN-IUCAKERBSA-N	161.248	2.679	0	30	AFAC	
N[C@H](c1cccc(Cl)c1)C(F)F	213581298	KOJQEJSVBLTNMP-SSDOTTSWSA-N	191.608	2.605	0	30	AFAC	
CC1(C)CCCC[C@@H](C(=O)O)C1	2265384997	ORHOKPIIXIZAAH-MRVPVSSYSA-N	170.252	2.678	0	30	AFAC	
CCC[C@@](C)(O)CC(C)C	5649418	QKRRAXACNUNGCF-SECBINFHSA-N	144.258	2.584	0	30	AFAC	
CC(C)(C)n1ccc(C2CC2)n1	197395265	DFJGNQCVWAZOBC-UHFFFAOYSA-N	164.252	2.516	0	30	AFAC	
CSCCCCCCCC(=O)O	14589130	YDYPHWDFKZRIHX-UHFFFAOYSA-N	190.308	2.775	0	30	AFAC	
Nc1cccc2c1ccn2C1CC1	224408098	IUAURIKQLLGWDG-UHFFFAOYSA-N	172.231	2.558	0	30	AFAC	
CO[C@@H]1CCC[C@H]2CCCC[C@@H]21	32173954	LZESBWDFXQPYMX-OUAUKWLOSA-N	168.280	2.992	0	30	AFAC	
CC(C)c1cc(N)c2cc[nH]c2c1	14985806	BABORPNHMGPVDG-UHFFFAOYSA-N	174.247	2.874	0	30	AFAC	in-vitro
C[C@@H]1CC(C)(C)C[C@](C)(N)C1	17418103	WCYNWVWYGZJUFX-PSASIEDQSA-N	155.285	2.550	0	30	AFAC	
CC(C)[C@@H]1OC(=O)C[C@H]2CCCC[C@H]12	38636383	VODJLKMFVDDWEY-SCVCMEIPSA-N	196.290	2.764	0	30	AFAC	
CCO[C@@H](C)Cc1ccccc1	39268469	KLGHJDHDVMDMDO-JTQLQIEISA-N	164.248	2.654	0	30	AFAC	
CCC[C@@H]1CC(C)=CC1=NO	394641530	NTEYOJGGIBZPSA-MRVPVSSYSA-N	153.225	2.583	0	30	AFAC	
CC[C@](C)(O)/C=C/CC(C)C	5923568	DWBBJBOPPLCNKD-PCGIRMHASA-N	156.269	2.750	0	30	AFAC	
CCC[C@](C)(C(=O)O)c1ccccc1	34414474	XTHMSGGESJPZOU-LBPRGKRZSA-N	192.258	2.829	0	30	AFAC	
C[C@H]1CN[C@@H](c2ccc(F)cc2F)C1	3705071	PMIXUDDRXQHOCM-RDDDGLTNSA-N	197.228	2.635	0	30	AFAC	
CC(=O)[C@H]1[C@@H](C)C=CCC1(C)C	6037314	WLTIDHLMFJRJHE-WCBMZHEXSA-N	166.264	2.814	0	30	AFAC	
Clc1cnc(-c2ccccc2)[nH]1	39136857	UKDAHYRLJGMRDQ-UHFFFAOYSA-N	178.622	2.730	0	30	AFAC	
C[C@@]12CCCC[C@@H]1CC(=O)C2	6032251	AMBOSHXMUMOHBF-SCZZXKLOSA-N	152.237	2.546	0	30	AFAC	
C[C@@]1(CC2CCCC2)CCCN1	85697754	BWAFSHLDVGFVHP-NSHDSACASA-N	167.296	2.709	0	30	AFAC	
COc1c(C(=O)O)cccc1C(C)C	3172043	JXOPHTJUFIRDJI-UHFFFAOYSA-N	194.230	2.517	0	30	AFAC	in-vitro
C[C@H]1CCCC1(Cl)Cl	95923939	KLVITAQNOAJSCM-YFKPBYRVSA-N	153.052	2.980	0	30	AFAC	
Oc1ccc(F)c2ccc(F)cc12	144524027	CHOZYFNVMALTER-UHFFFAOYSA-N	180.153	2.824	0	30	AFAC	
CC(C)COCc1ccccc1	1599048	ADHMUPZYLITZIH-UHFFFAOYSA-N	164.248	2.859	0	30	AFAC	
CCOC(=O)[C@H]1[C@@H](CC(C)C)C1(C)C	32217714	JMFHXKLCDSCLTQ-NXEZZACHSA-N	198.306	2.868	0	30	AFAC	
COc1ccc(Cl)c2cc[nH]c12	14986088	HBGCLPKVGVRSKB-UHFFFAOYSA-N	181.622	2.830	0	30	AFAC	
N[C@@H](CF)c1cccc2ccccc12	20285904	BKSFMRCTZMLCGE-LBPRGKRZSA-N	189.233	2.809	0	30	AFAC	
C[C@@H]1C[C@@H]1Nc1ccccc1	38250984	MIKDMZYQUWDYKN-SCZZXKLOSA-N	147.221	2.507	0	30	AFAC	in-vitro
C[C@@H]1CCCc2ncsc21	39134762	AGHTUFAETQMGJD-ZCFIWIBFSA-N	153.250	2.583	0	30	AFAC	
CC1(C)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	111902582	ATUUICDEYFQCRY-QEYWKRMJSA-N	178.275	2.648	0	30	AFAC	
Cc1cccc(Cc2ccccc2)n1	5420154	BONXKYMGTPBECR-UHFFFAOYSA-N	183.254	2.981	0	30	AFAC	
CC[C@@H](N)c1ccc(Cl)c(F)c1	84348147	QNQUBGPYUVRMSB-SECBINFHSA-N	187.645	2.889	0	30	AFAC	
O=C1[C@H]2CCCCC[C@H]1CCC2	96331997	PKMRHGRTEMJLJV-UWVGGRQHSA-N	166.264	2.936	0	30	AFAC	
C1=C[C@H]2C[C@H]1[C@H]1CCC[C@@H]21	100072174	WHNYVDJJCTVMGO-AATLWQCWSA-N	134.222	2.609	0	30	AFAC	
CC(=O)OC[C@H]1[C@@H](C)[C@@H](C)CC[C@H]1C	267330465	YHSAULCEFFMJLK-MIZYBKAJSA-N	198.306	2.868	0	30	AFAC	
CCCCCOC(C)C	5820701	FDUGUUVTGOZJQR-UHFFFAOYSA-N	130.231	2.602	0	30	AFAC	
CC(C)(C)[C@H](N)CCc1ccccc1	36988327	UUDBDVVQGRCZLN-GFCCVEGCSA-N	191.318	2.993	0	30	AFAC	
FC(F)(F)C1(c2ccccn2)CC1	1245536000	GPSUGBKAWQLLNS-UHFFFAOYSA-N	187.164	2.676	0	30	AFAC	
Cc1cc(C(=O)O)c(C2CC2)s1	669371619	KPTRNBJIJKESOJ-UHFFFAOYSA-N	182.244	2.632	0	30	AFAC	
FC1(F)CCC2(CCCCN2)CC1	958693907	RACMKJFTMZAFMX-UHFFFAOYSA-N	189.249	2.708	0	30	AFAC	
CCCC(CCC)[C@H](C)NC(C)=O	2005161	JZCHJJOTIZFWJJ-VIFPVBQESA-N	185.311	2.727	0	30	AFAC	
CC(C)[C@@H]1CCCCCC1=O	34454595	NABXJCRMBVOBFI-VIFPVBQESA-N	154.253	2.792	0	30	AFAC	
C[C@H](O)c1csc2ccccc12	39366318	KZOMPPGAMFPYDX-ZETCQYMHSA-N	178.256	2.955	0	30	AFAC	
CN[C@H]1CCc2cc(Cl)ccc21	83574195	APDDSOKAUAEGIG-JTQLQIEISA-N	181.666	2.547	0	30	AFAC	
CC1=CC[C@@H]([C@H](C)CCO)CC1	5457633	JTVKFAPEIBMMHX-GHMZBOCLSA-N	168.280	2.751	0	30	AFAC	
CC[C@H](C)COC(=O)C=C(C)C	5924776	CEVOEEDUEYZGMY-VIFPVBQESA-N	170.252	2.542	0	30	AFAC	endogenous,in-man
CC(=O)[C@@H]1CCC(C)=C(C)C1	34599048	RURLNOKRSSLTSA-SNVBAGLBSA-N	152.237	2.712	0	30	AFAC	
CC(C)=CCC[C@H](C)[C@H](C)CO	6020512	FDEBVYXMAXZAIP-WDEREUQCSA-N	170.296	2.997	0	30	AFAC	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@]1(C)O	38612052	AJVKAPQCJKEUSG-GDPRMGEGSA-N	168.280	2.584	0	30	AFAC	
c1cc(-c2ncc[nH]2)c2cccnc2c1	104399997	BBPPSGCJMAJRBK-UHFFFAOYSA-N	195.225	2.625	0	30	AFAC	
CC(C)=C1[C@@H]2C=CC3C=C[C@@H]1C32	104952244	VDMBYYKFHHLTQC-QLWZBITOSA-N	158.244	2.941	0	30	AFAC	
Nc1ccc(C2CCCCC2)nc1	44121448	NIJLSLAIMHDVFK-UHFFFAOYSA-N	176.263	2.712	0	30	AFAC	
Brc1cccc2cccn12	84305224	MQJDCEIAVLCELD-UHFFFAOYSA-N	196.047	2.702	0	30	AFAC	
CP(C)Cc1ccccc1	115957950	WTHDANPEBBZWQC-UHFFFAOYSA-N	152.177	2.928	0	30	AFAC	
CCc1ccc(C(F)(F)F)c(N)c1	238353732	QANDOQQSSVEGJY-UHFFFAOYSA-N	189.180	2.850	0	30	AFAC	
CC(C)c1ccc([C@@H]2CCNC2)cc1	19785206	IJSSFALYJPSPMS-CYBMUJFWSA-N	189.302	2.887	0	30	AFAC	
CC[C@H](F)C(=O)c1ccccc1	39054824	MBNBAODMHRPUKN-VIFPVBQESA-N	166.195	2.617	0	30	AFAC	
CC(C)c1n[nH]c2ccnc(Cl)c12	89220112	YAYNGDQEUOQIHG-UHFFFAOYSA-N	195.653	2.735	0	30	AFAC	
c1ccc2c(c1)NCC21CCCC1	9331118	UJQWJCUKMFETQJ-UHFFFAOYSA-N	173.259	2.924	0	30	AFAC	
CC(C)(C)[C@@H](N)C1CCCCC1	37467005	FBFIDWJRFIMSLL-JTQLQIEISA-N	169.312	2.940	0	30	AFAC	
Cc1cccc2nc3n(c12)CCCC3	95922558	UTFDIYKQCNKCBV-UHFFFAOYSA-N	186.258	2.681	0	30	AFAC	
FC1=CC=CSC(F)=C1	39088284	PPEOJVOIGKYIMH-UHFFFAOYSA-N	146.161	2.911	0	30	AFAC	
CSc1nc2cc(C)c(C)cc2[nH]1	1635565	MJLLMYGVZRECFX-UHFFFAOYSA-N	192.287	2.902	0	30	AFAC	
COc1ccc(NCC2CC2)cc1F	37118360	HIONXTJEHLAVOO-UHFFFAOYSA-N	195.237	2.656	0	30	AFAC	
Cc1cc2cccc(C(=O)O)c2s1	15043102	IETMKXQKHOGTJS-UHFFFAOYSA-N	192.239	2.908	0	30	AFAC	
CC(C)CCCCCCCN	5758164	LJQFHDUFUVMPSP-UHFFFAOYSA-N	157.301	2.942	0	30	AFAC	
CC(C)SCC1(O)CCCCC1	83586143	MWPPGTUCHPVWDM-UHFFFAOYSA-N	188.336	2.823	0	30	AFAC	
C=Cc1ccc2c(c1)OC(F)(F)O2	149070580	HLEGAWUPWVKBTL-UHFFFAOYSA-N	184.141	2.651	0	30	AFAC	
CC(C)C1(C(=O)N(C)C)CCCCC1	33506982	JXBUDYOESYSPGK-UHFFFAOYSA-N	197.322	2.681	0	30	AFAC	
Cc1nsc2nc(Cl)ccc12	34346570	WGZQUDXNMKLSPC-UHFFFAOYSA-N	184.651	2.653	0	30	AFAC	
CCc1nc(C)c(C)cc1C	39051892	UVFMMRMXJHCISQ-UHFFFAOYSA-N	149.237	2.569	0	30	AFAC	
CC[C@@H](C)CCCCCCO	2578933	BJKXZCGJAOWNTN-SNVBAGLBSA-N	158.285	2.975	0	30	AFAC	in-vitro
CC1=CCC=C(C(=O)C(F)(F)F)C1	39055041	NIESHMALSILVJW-UHFFFAOYSA-N	190.164	2.784	0	30	AFAC	
Cc1cccnc1-c1cccc(C=O)c1	90669360	BQAJJESTGHYOCM-UHFFFAOYSA-N	197.237	2.870	0	30	AFAC	
CCCc1ccn(-c2ccccc2)n1	79275736	ZHVUSSKUCZSPFQ-UHFFFAOYSA-N	186.258	2.825	0	30	AFAC	
NCc1ccc(C(F)F)cc1Cl	107267883	WWQBJFZFKUJZOM-UHFFFAOYSA-N	191.608	2.736	0	30	AFAC	
Cc1cc(O)cc2c1OC(C)(C)C=C2	14822242	UGRCUEXFQNLHMI-UHFFFAOYSA-N	190.242	2.885	0	30	AFAC	biogenic,in-vitro
CC1(C)CCC[C@H](C(=O)O)CC1	83435520	ZATOTMBDEGLOGS-QMMMGPOBSA-N	170.252	2.678	0	30	AFAC	
N[C@H]1CCCCC12CCCCC2	107404188	WDIVXYOUSUTMSD-JTQLQIEISA-N	167.296	2.838	0	30	AFAC	
Cc1cc([C@H](O)C2CC2)ccc1F	32007409	YBUARYQDBOZGOK-LLVKDONJSA-N	180.222	2.578	0	30	AFAC	in-vitro
Fc1ccc([C@H]2NCC23CCC3)cc1	306223494	YQWTYTIDDWSYSV-LLVKDONJSA-N	191.249	2.640	0	30	AFAC	
CSC(=O)Nc1ccccc1	2019605	PUIULWGWXRSXTC-UHFFFAOYSA-N	167.233	2.582	0	30	AFAC	
C[C@H](CCOC=O)CC(C)(C)C	6036442	MMANPPDMMOUQIX-SECBINFHSA-N	172.268	2.622	0	30	AFAC	
CC1=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@H]1CO	141848446	JWDLWDVSDATNLE-KIJLLGNVSA-N	192.302	2.607	0	30	AFAC	
O=C(O)c1ccc(C2CC2)cc1Cl	148269947	OSGHLHOFUWIDNN-UHFFFAOYSA-N	196.633	2.916	0	30	AFAC	
CCCCC(=O)OC[C@H](C)CC	32154431	FOJKZJAPKUOYKR-SECBINFHSA-N	172.268	2.766	0	30	AFAC	
Cc1cc(F)nc2ccccc12	32298498	IFRMRTJBELSCHL-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
Cc1cc(CO)cc(C(C)(C)C)c1	33608744	QOKKZXRTROQJFO-UHFFFAOYSA-N	178.275	2.785	0	30	AFAC	
Cc1ccc([C@H]2CC[C@H]2N)c(C)c1	87935212	NCTDAHSPXWJWFO-VXGBXAGGSA-N	175.275	2.508	0	30	AFAC	
Oc1ccccc1[C@H]1CC1(F)F	117888197	GEOMPSDULYKBIF-SSDOTTSWSA-N	170.158	2.515	0	30	AFAC	
CC(C)=CC[C@H](CO)C(C)C	2563382	VPDSPOWDCKVMDL-SNVBAGLBSA-N	156.269	2.607	0	30	AFAC	
CC[C@@H](C)Cc1ccccn1	33606862	DWJZUJQFGRPDRD-SECBINFHSA-N	149.237	2.670	0	30	AFAC	
FC(F)Oc1cccc2c1CCCN2	238853530	JVJBZOXXDGSOEH-UHFFFAOYSA-N	199.200	2.646	0	30	AFAC	
CCC/C=C/c1cccc(C=O)n1	15042248	TUNXGIYZIWDOSN-GQCTYLIASA-N	175.231	2.707	0	30	AFAC	
CCC[C@H]1Oc2ccc(C)cc2C1=O	212293305	QFMPJDSBXOAFFD-LLVKDONJSA-N	190.242	2.739	0	30	AFAC	
N[C@H]1CCCOc2cc(Cl)ccc21	2008059	AJOUGIAPSIVVMD-VIFPVBQESA-N	197.665	2.512	0	30	AFAC	
Cc1cc2c(N)ccc(C)c2o1	34515119	RREDJZUSFMRHKG-UHFFFAOYSA-N	161.204	2.632	0	30	AFAC	
CCCCSC(=S)NC(C)C	38643564	XKKAHDOWLCACTR-UHFFFAOYSA-N	191.365	2.803	0	30	AFAC	
CC(C)(C)C1CC(NC2CC2)C1	87439911	GMMNJJCPCNALQM-UHFFFAOYSA-N	167.296	2.563	0	30	AFAC	
CC(C)[C@H]1NCC12CCCCCC2	307562705	BPISNDDDCUHALG-LLVKDONJSA-N	181.323	2.955	0	30	AFAC	
CC[C@@H](C)OCO[C@H](C)CC	2036046	YJBUXLCNFNPNEB-RKDXNWHRSA-N	160.257	2.574	0	30	AFAC	
COC(=O)[C@@H]1C(C)=CCCC1(C)C	5766940	NVAGRWXDIIKUBU-VIFPVBQESA-N	182.263	2.542	0	30	AFAC	
CC[C@@H]1CCC[C@@H](CN)CC1	83435160	BULMHLAKIFLSLT-NXEZZACHSA-N	155.285	2.552	0	30	AFAC	
O=Cc1ccc2ccc(Cl)nc2c1	140041596	NHIUTINUVPIBPQ-UHFFFAOYSA-N	191.617	2.701	0	30	AFAC	
O=C(O)C[C@@H]1CCCCCC1(F)F	214676087	MOXJHHJRDNAKFK-ZETCQYMHSA-N	192.205	2.677	0	30	AFAC	
C[C@H](CC(=O)N(C)C)CC(C)(C)C	33606966	DPBOCZZMRUVIDT-SECBINFHSA-N	185.311	2.537	0	30	AFAC	
Oc1ccccc1[C@@H]1CC1(F)F	117888195	GEOMPSDULYKBIF-ZETCQYMHSA-N	170.158	2.515	0	30	AFAC	
Cc1ccn(-c2ccccc2Cl)n1	143898808	DXPOMJYLPSDFEE-UHFFFAOYSA-N	192.649	2.834	0	30	AFAC	
Cc1cc(F)cnc1C(F)(F)F	231396150	AFOLCZMLFGRMAY-UHFFFAOYSA-N	179.116	2.548	0	30	AFAC	
CCCC[C@@H](C)CC1OCCO1	38637271	ZFHUCYSXTQCMMB-SECBINFHSA-N	172.268	2.576	0	30	AFAC	
CCC[C@@H](NO)c1ccccc1	8700235	ZOUHGFUPBFMCPJ-SNVBAGLBSA-N	165.236	2.507	0	30	AFAC	
CCCC[C@@H](CCC)N(C)C(C)=O	39126332	SLWWKWILCUZPDT-LLVKDONJSA-N	185.311	2.824	0	30	AFAC	
C[C@H]1C=CC[C@H](C)C1	83332378	YACYBRMPSZPZDF-YUMQZZPRSA-N	110.200	2.609	0	30	AFAC	
N[C@H]1[C@H](c2ccccc2)[C@H]2CC[C@@H]1C2	104378352	YESNBFAEPGJCQQ-UMSGYPCISA-N	187.286	2.527	0	30	AFAC	
CC(C)(C)N1CC[C@H]2CC[C@H]1C2	255998513	RAQRBBIUOYHIPI-ZJUUUORDSA-N	167.296	2.659	0	30	AFAC	
ClCCc1ccc(Cl)nc1	34222607	UYALCZIXSUIFCF-UHFFFAOYSA-N	176.046	2.516	0	30	AFAC	
Cc1cncc(CC(C)C)c1	39051890	LMVXSILLLXHUQW-UHFFFAOYSA-N	149.237	2.589	0	30	AFAC	
CCCC[C@@H]1C=C(C)C=CN1	39090879	XGNJXUSQGJZIOD-SNVBAGLBSA-N	151.253	2.608	0	30	AFAC	
CC(C)Cc1ccc(N)c(F)c1	82667884	MGNVWBWUHFPWRL-UHFFFAOYSA-N	167.227	2.606	0	30	AFAC	
C[C@H]1C=Cc2ccccc2C1	96328095	RDYNVYUYKKQXNU-VIFPVBQESA-N	144.217	2.892	0	30	AFAC	
Cc1cc(CO)c2ccccc2c1	196194096	RNROUGVAYCPUCR-UHFFFAOYSA-N	172.227	2.641	0	30	AFAC	
CC[C@@H]1CCCC[C@H]1C(C)=O	39070016	JADMDNHJWJSMOV-ZJUUUORDSA-N	154.253	2.792	0	30	AFAC	
COc1ccc([C@@H](O)C(C)C)c(F)c1	40263410	VXFPAFQGLXHNGJ-NSHDSACASA-N	198.237	2.524	0	30	AFAC	
N[C@H]1C[C@@H]2CCCc3cccc1c32	82617993	HUZDSOAKGQNGOR-ONGXEEELSA-N	173.259	2.510	0	30	AFAC	in-vitro
Clc1ccc2cnnc(Cl)c2c1	199612300	QJFRQKOTSCCLPL-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
CC(=O)[C@@H]1[C@@H](C)C=CCC1(C)C	6037313	WLTIDHLMFJRJHE-WPRPVWTQSA-N	166.264	2.814	0	30	AFAC	
CCc1csc(C)c1	32149384	KIWVMUQUYOKTKU-UHFFFAOYSA-N	126.224	2.619	0	30	AFAC	in-vitro
Fc1ccc(-c2ncc[nH]2)cc1Cl	62792741	SMUSVDCCKGPREI-UHFFFAOYSA-N	196.612	2.869	0	30	AFAC	
C[C@@H](N)c1ccc(C(C)(F)F)cc1	107281495	OMEOQPMJPXNVHG-SSDOTTSWSA-N	185.217	2.818	0	30	AFAC	
Clc1cncc(-c2cccnc2)c1	47212634	RPXXMWFWFNJMIE-UHFFFAOYSA-N	190.633	2.797	0	30	AFAC	
CCO[C@@H]1C[C@H](C(C)C)C=CO1	39104422	FLRQEEARIIUKAX-ZJUUUORDSA-N	170.252	2.555	0	30	AFAC	
CC(=O)[C@]1(C)CCC=C(C)C1	32134819	NGMHFVSDLMVOLY-SNVBAGLBSA-N	152.237	2.712	0	30	AFAC	
O=C(CC1CCCC1)c1ccccn1	53763847	CISYZJNCFPQCAN-UHFFFAOYSA-N	189.258	2.845	0	30	AFAC	in-vitro
Brc1ccn2cccc2c1	84304194	FJHZYFMOZQDRJE-UHFFFAOYSA-N	196.047	2.702	0	30	AFAC	
COC(=O)c1ccc(C2(C)CC2)cc1	220791856	CUQDWIAYXSVOKJ-UHFFFAOYSA-N	190.242	2.525	0	30	AFAC	
CC1=CC[C@]2(C(C)C)C[C@H]12	2035757	KQAZVFVOEIRWHN-NXEZZACHSA-N	136.238	2.999	0	30	AFAC	endogenous,in-man
CCc1cccc(O)c1CC	2012803	RLEWTHFVGOXXTN-UHFFFAOYSA-N	150.221	2.517	0	30	AFAC	
Cc1cc(C)c2cccnc2c1	38251058	MMOMGICWOPOOGD-UHFFFAOYSA-N	157.216	2.852	0	30	AFAC	
CCc1ccc([C@@H](O)C2CC2)cc1	32006892	QAJOIUSWRDELCI-GFCCVEGCSA-N	176.259	2.692	0	30	AFAC	
O[C@H]1CCCC[C@H]1OC1CCCCC1	33605758	GBQDQIHYVCMANU-NWDGAFQWSA-N	198.306	2.639	0	30	AFAC	
CC(=O)[C@@H]1C=C(C)CC(C)(C)C1	33608023	GPZVVSBVNYRWOV-SNVBAGLBSA-N	166.264	2.958	0	30	AFAC	
CCCC[C@@H]1C=CC=C(C)N1	39090882	SKOIAXKICMRYMD-SNVBAGLBSA-N	151.253	2.608	0	30	AFAC	
O=C1c2ccccc2-c2sccc21	39320765	WSOJIQBCVMSHLB-UHFFFAOYSA-N	186.235	2.960	0	30	AFAC	in-vitro
Cc1cc(C(C)C)ccc1N	44857545	WYWNLVJBQRJIOU-UHFFFAOYSA-N	149.237	2.701	0	30	AFAC	
CC(=O)c1cccc(OC2CCC2)c1	85976329	JWUFTEJQIQLBQM-UHFFFAOYSA-N	190.242	2.821	0	30	AFAC	
CC[C@H]1C[C@@]1(N)c1ccc(Cl)cc1	86202227	FCGRPVQZGCPWAA-KWQFWETISA-N	195.693	2.924	0	30	AFAC	in-vitro
C[C@H](N)c1c(F)cc(Cl)cc1F	95684311	PTAKYWYOQWWZRN-BYPYZUCNSA-N	191.608	2.638	0	30	AFAC	
CC(C)(C)CC(=O)c1cncs1	688320503	XVQPXZBRJYHTKJ-UHFFFAOYSA-N	183.276	2.762	0	30	AFAC	
CSc1ncc(C(C)C)nc1C	32166284	KDTCGKNUJMPSDM-UHFFFAOYSA-N	182.292	2.630	0	30	AFAC	
CC[C@H]1CCC[C@H](CC)C1=O	139958956	CATGMLRVPMQRJQ-IUCAKERBSA-N	154.253	2.792	0	30	AFAC	
CC1=C(C)C[C@](C)(C(=O)O)CC1	20442108	ILXPJTVEWOMNRB-SNVBAGLBSA-N	168.236	2.598	0	30	AFAC	
CCc1nc(C)cn2c(C)ccc12	39114532	HPAWVJKVRRRELX-UHFFFAOYSA-N	174.247	2.514	0	30	AFAC	
CC(C)c1noc(C(C)C)c1C(=O)O	39139647	IKQZMKZDOCBOFO-UHFFFAOYSA-N	197.234	2.620	0	30	AFAC	
c1csc(C[C@H]2CCCCCN2)c1	53298019	HWKWFCOPNHOYOI-SNVBAGLBSA-N	195.331	2.823	0	30	AFAC	in-vitro
C[C@@]12CCC[C@H]1C2(Cl)Cl	100275483	VQTIIEKRENLEHZ-PHDIDXHHSA-N	165.063	2.980	0	30	AFAC	
O[C@@H]1C[C@H]2C[C@H]1C[C@@H]2c1ccccc1	307219866	OMPMFVKJXHMNPB-YVECIDJPSA-N	188.270	2.561	0	30	AFAC	
C[C@@H]1Cc2[nH]c3c(C=O)cccc3c2C1	45813887	GVGKCPAUHXJSFA-QMMMGPOBSA-N	199.253	2.715	0	30	AFAC	
c1csc2cccc-2c1	79594775	BIDAKHHAMURWJQ-UHFFFAOYSA-N	134.203	2.853	0	30	AFAC	
C[C@H]1C=C[C@H]2C[C@H]1C2(C)C	218895008	XJBOZKOSICCONT-XHNCKOQMSA-N	136.238	2.855	0	30	AFAC	
CC(C)=CC[C@@H](CO)C(C)C	28537538	VPDSPOWDCKVMDL-JTQLQIEISA-N	156.269	2.607	0	30	AFAC	
Nc1ccc(Cl)c2ccoc12	62498564	UVCBVZYKKALUNS-UHFFFAOYSA-N	167.595	2.668	0	30	AFAC	in-vitro
CC[C@H](C)C(C)(F)F	78238150	NSBQAUADNQVRNT-YFKPBYRVSA-N	122.158	2.688	0	30	AFAC	
O=C1CCC(F)(F)c2ccccc21	107270983	OVELXNJTHQQMPS-UHFFFAOYSA-N	182.169	2.755	0	30	AFAC	
CCC(=S)N(C(C)C)C(C)C	39124583	HQRAGBRSHLMMSE-UHFFFAOYSA-N	173.325	2.843	0	30	AFAC	
CC1(C)CCCCCC1=O	39259018	UJALODPLYNRSNS-UHFFFAOYSA-N	140.226	2.546	0	30	AFAC	
CC(C)CC[C@H]1CC[C@H](N)C1	70741158	NUIXRVVHCBLESE-UWVGGRQHSA-N	155.285	2.550	0	30	AFAC	
Clc1ccc([C@H]2CC=CCN2)cc1	116980696	BNOLFYXZAPTPPR-LLVKDONJSA-N	193.677	2.931	0	30	AFAC	
CSc1ccccc1-c1ncc[nH]1	89202498	NJOSRIUYJLYDOW-UHFFFAOYSA-N	190.271	2.799	0	30	AFAC	
Clc1ncc(-c2ccncc2)s1	144099855	NZAAFAOLAVFJRJ-UHFFFAOYSA-N	196.662	2.859	0	30	AFAC	
CCn1c(C)cc2cc(O)ccc21	238289569	QHHXZBIAOOUXIM-UHFFFAOYSA-N	175.231	2.675	0	30	AFAC	
OC1=CCCCCCC1	111879068	FBMMEHJLWTZKOR-UHFFFAOYSA-N	126.199	2.783	0	30	AFAC	
Cc1ccccc1Oc1cccnn1	2019149	DNPSYFHJYIRREW-UHFFFAOYSA-N	186.214	2.577	0	30	AFAC	in-vitro
N[C@H]1CCCc2c(F)cc(Cl)cc21	238581819	YIXVWVJASOXRJT-JTQLQIEISA-N	199.656	2.815	0	30	AFAC	
CC(=O)c1cc2cc[nH]c2cc1F	261508369	RSVBCCWSOPSSSR-UHFFFAOYSA-N	177.178	2.510	0	30	AFAC	
ClN(Cl)[C@@H]1C[C@H]2CC[C@H]1C2	584657102	IOPBHHQWNQWTRS-LYFYHCNISA-N	180.078	2.785	0	30	AFAC	
CCc1cc(S)c(C)cc1OC	238342433	QGAYYZKQAPYMEN-UHFFFAOYSA-N	182.288	2.855	0	30	AFAC	
C[C@H](N)c1cccc(C2CC2)c1	52886448	HVRIGTRPKTZQKC-QMMMGPOBSA-N	161.248	2.584	0	30	AFAC	
CCCCCC[C@@H]1CCCNC1	69975023	NYTHXDHDPRNOFG-LLVKDONJSA-N	169.312	2.956	0	30	AFAC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C@@]1(C)O2	267328925	PALRMMBVTSAXSM-IXAFYFBPSA-N	178.275	2.600	0	30	AFAC	
CC1=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1CO	306601128	JWDLWDVSDATNLE-NWBUJAPZSA-N	192.302	2.607	0	30	AFAC	
ClN(Cl)[C@H]1C[C@H]2CC[C@H]1C2	100276593	IOPBHHQWNQWTRS-ACZMJKKPSA-N	180.078	2.785	0	30	AFAC	
CCNc1nsc2ccccc12	1401	CPYSWRYVSINXMC-UHFFFAOYSA-N	178.260	2.728	0	30	AFAC	in-man
C[C@H]1CN[C@H](c2ccc(F)cc2F)C1	3705069	PMIXUDDRXQHOCM-HQJQHLMTSA-N	197.228	2.635	0	30	AFAC	
Cc1cccc([C@@H]2C[C@@H](C)CN2)c1C	3705189	QJOZKQSWXCGQEX-RNCFNFMXSA-N	189.302	2.974	0	30	AFAC	
COC(OC)[C@@H](C)c1ccc(C)cc1	33608344	NHCQQYMXSJZMEO-JTQLQIEISA-N	194.274	2.717	0	30	AFAC	
Cc1ccc(NCC2CC2)cc1F	37118312	BLYZQCBILRNZEF-UHFFFAOYSA-N	179.238	2.956	0	30	AFAC	
O=C(c1cccnc1)C1CCCCC1	37464006	SDAFBHAGZHYODJ-UHFFFAOYSA-N	189.258	2.845	0	30	AFAC	
Nc1ccc([C@H]2CCCCO2)cc1	257902698	PCMXHFLMBJKAMR-LLVKDONJSA-N	177.247	2.510	0	30	AFAC	
CC(=O)[C@H]1CCC(C)=C(C)C1	34599049	RURLNOKRSSLTSA-JTQLQIEISA-N	152.237	2.712	0	30	AFAC	
C[C@H]1CCC(F)(F)C1(F)F	95923924	OAKGFPNCQMXEJA-BYPYZUCNSA-N	156.122	2.687	0	30	AFAC	
CC(=O)[C@]1(C)CC=C(C)CC1	5457565	BIUSXTISNNLMOR-SNVBAGLBSA-N	152.237	2.712	0	30	AFAC	endogenous,in-man
Cc1cccc([C@H]2C[C@@H](C)CN2)c1C	3705188	QJOZKQSWXCGQEX-NOZJJQNGSA-N	189.302	2.974	0	30	AFAC	
CC(C)(C)C(=O)Sc1ccncc1	34087712	AKDTXEUXWAWSFV-UHFFFAOYSA-N	195.287	2.746	0	30	AFAC	
FC(F)(F)C(F)(F)c1ccccn1	34204659	JPNAQSMBKJRSPJ-UHFFFAOYSA-N	197.106	2.736	0	30	AFAC	
C[C@@H]1CO[C@@]2(CCCC[C@H]2C)C1	38644797	RVMIUSPWOCZIGQ-AXFHLTTASA-N	168.280	2.992	0	30	AFAC	
O=C1CCCc2c(Cl)cccc2N1	95348182	CBEHRHQVRQXLOM-UHFFFAOYSA-N	195.649	2.615	0	30	AFAC	in-vitro
C[C@H](O)C[C@H](C)c1ccccc1	33606748	LPZYYWRJFDZTJI-UWVGGRQHSA-N	164.248	2.561	0	30	AFAC	
Cc1cccnc1[C@H](N)C1CCCC1	43616596	CKCNFNRCNSGNSH-LLVKDONJSA-N	190.290	2.580	0	30	AFAC	
CCc1cccc2cc(C(=O)O)oc12	108268057	WPEQDRPUJBPBQJ-UHFFFAOYSA-N	190.198	2.693	0	30	AFAC	
CC1(C)CCc2ncsc2C1	306268539	KAFKFAKYKJVADZ-UHFFFAOYSA-N	167.277	2.658	0	30	AFAC	
CCCCC[C@H](C)NC[C@H]1CCCO1	20092515	KDLZFVINSBIRAV-NWDGAFQWSA-N	199.338	2.724	0	30	AFAC	
CSC(=S)C1CCCC1	39111742	SZBSDHABBJYRMJ-UHFFFAOYSA-N	160.307	2.867	0	30	AFAC	
CC/C=C\CCC	57988120	WZHKDGJSXCTSCK-ALCCZGGFSA-N	98.189	2.753	0	30	AFAC	
N[C@H](CC1CC1)c1ccc(Cl)cn1	82703864	JFNLGORXZSAXCK-SECBINFHSA-N	196.681	2.535	0	30	AFAC	
C[C@H](N)c1cccc(OC(C)(C)C)c1	83825397	ZDOUTQWLXKPPQX-VIFPVBQESA-N	193.290	2.884	0	30	AFAC	
CCc1ccsc1Cl	102268491	LDQRGVZEYRGHLH-UHFFFAOYSA-N	146.642	2.964	0	30	AFAC	
Cc1cc(C2CC2)cc(F)c1C(=O)O	261506815	BFPUVKWJCDKPJU-UHFFFAOYSA-N	194.205	2.710	0	30	AFAC	
O[C@H]1C[C@H]2C[C@H]1C[C@@H]2c1ccccc1	307219863	OMPMFVKJXHMNPB-XQHKEYJVSA-N	188.270	2.561	0	30	AFAC	
CC(C)COC(=O)C1CCCCC1	32227966	HTOQALXUSKONGW-UHFFFAOYSA-N	184.279	2.766	0	30	AFAC	
Cc1ccc(-c2cnccc2N)cc1	69841245	YCHFLHDSRXEUHZ-UHFFFAOYSA-N	184.242	2.639	0	30	AFAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC=O	15773029	XEYZAKCJAFSLGZ-VWYCJHECSA-N	184.279	2.620	0	30	AFAC	
CC(C)OC(=S)SC(C)C	96336236	HSNHLHNSJCYPNU-UHFFFAOYSA-N	178.322	2.838	0	30	AFAC	
CCCC[C@@H](CO)CCC	5822183	JSUXZEJWGVYJJG-VIFPVBQESA-N	144.258	2.585	0	30	AFAC	
CCCC[C@H](CCC)N(C)C(C)=O	39126333	SLWWKWILCUZPDT-NSHDSACASA-N	185.311	2.824	0	30	AFAC	
CC(C)C[S@](=O)Cc1ccccc1	196725464	CVFFHWRXMMGPNZ-ZDUSSCGKSA-N	196.315	2.591	0	30	AFAC	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@@H]1C)C2(C)C	256081573	UWKSAKQUWSBZEJ-CPOMMVLXSA-N	196.290	2.620	0	30	AFAC	
C[C@H](O)[C@@H](C)O[C@H](C)CC(C)(C)C	308120824	HRCSWLFBZQYFSX-KXUCPTDWSA-N	188.311	2.597	0	30	AFAC	
O=C(Nc1ccccc1)C1=CC=CC1	39124127	DTIBNNPMAUTQBI-UHFFFAOYSA-N	185.226	2.511	0	30	AFAC	
CCC[C@H](O)CCC(C)C	5227105	KJMBBHZOLRRVMV-VIFPVBQESA-N	144.258	2.584	0	30	AFAC	
CC1(C)CC(=O)c2c(F)cccc2O1	34076313	IIVHQGKFWHVZMO-UHFFFAOYSA-N	194.205	2.570	0	30	AFAC	
CC(C)(C)NC(=O)Oc1ccccc1	161005	BKVUXKJWTVANMM-UHFFFAOYSA-N	193.246	2.574	0	30	AFAC	
CC(C)C[C@@]1(N)C[C@@H]1c1ccccc1	213434915	LGXJMNAMWSFAQV-CHWSQXEVSA-N	189.302	2.918	0	30	AFAC	
OC[C@H]1CC[C@@H](c2ccccc2)CC1	238672964	SRPDEHMURXAMGW-AULYBMBSSA-N	190.286	2.953	0	30	AFAC	
CCC(CC)c1cnc(C)c(C)n1	39114118	HONJRKJERIOOIX-UHFFFAOYSA-N	178.279	2.997	0	30	AFAC	
Fc1ccc([C@@H]2CCCNCC2)cc1	71506394	QNRNZFAMVFFENO-SNVBAGLBSA-N	193.265	2.683	0	30	AFAC	in-vitro
CC(C)CC[C@H]1CCC(=O)C1	82730652	KEKGVGPMNJKXQT-VIFPVBQESA-N	154.253	2.792	0	30	AFAC	
CCN(CC)[C@H]1CCC[C@H](C)C1	96341579	MBQIBVUQWGJDCJ-QWRGUYRKSA-N	169.312	2.907	0	30	AFAC	
C[C@@H](N)c1ccc(-c2cccnc2)cc1	38069881	OGGKRFGMVHUZQV-SNVBAGLBSA-N	198.269	2.768	0	30	AFAC	in-vitro
Cc1cccc(C2=CCNCC2)c1C	55232314	OVNZOEIBGAAULD-UHFFFAOYSA-N	187.286	2.680	0	30	AFAC	
CSC(=O)c1ccc(Cl)cc1	78133165	LTDZYPIYMPWKEC-UHFFFAOYSA-N	186.663	2.843	0	30	AFAC	
CC(C)(C)OC1[C@H]2CC[C@@H]1CC2	2265360068	XFWPUNKKVHXJGD-ULKQDVFKSA-N	168.280	2.990	0	30	AFAC	
CC(C)CCC[C@H](C)[C@H](C)O	5441015	XCWMPEYBKUYTLZ-UWVGGRQHSA-N	158.285	2.830	0	30	AFAC	
C/C=C/N(C(C)=O)c1cccs1	39126046	FYWKCUZPSUMHBI-ZZXKWVIFSA-N	181.260	2.635	0	30	AFAC	
Nc1ccc2ccccc2c1S	39200736	BSZMQMCPMFBCJT-UHFFFAOYSA-N	175.256	2.711	0	30	AFAC	
Fc1ccc([C@@H]2NCC23CCC3)cc1	306223495	YQWTYTIDDWSYSV-NSHDSACASA-N	191.249	2.640	0	30	AFAC	
CCCCC[C@H](CC)COC=O	33637322	RKHIJTPJWVVCHK-JTQLQIEISA-N	172.268	2.766	0	30	AFAC	
C1CCC(CC2CCNCC2)C1	51074295	RKPWYXBDPSDLAT-UHFFFAOYSA-N	167.296	2.566	0	30	AFAC	in-vitro
ClCc1nc(Cl)cs1	145304816	UOJOAKMCWHWVRF-UHFFFAOYSA-N	168.048	2.535	0	30	AFAC	
CC(C)C[S@@](=O)Cc1ccccc1	196725455	CVFFHWRXMMGPNZ-CYBMUJFWSA-N	196.315	2.591	0	30	AFAC	
C(=C1CC1)c1ccccc1	68575717	VXAOEHNEGSMNAU-UHFFFAOYSA-N	130.190	2.864	0	30	AFAC	
Cc1cc(=O)c2cc(Cl)ccc2o1	39971	FYMNXJCMTKUHEM-UHFFFAOYSA-N	194.617	2.755	0	30	AFAC	in-vitro
COc1ccc(C)c2scnc12	45237160	LVFHKIBXDHOUDC-UHFFFAOYSA-N	179.244	2.613	0	30	AFAC	
CN[C@@H]1CCC[C@H]1c1ccc(C)cc1	60715946	GZYLTDDKXDHLRT-QWHCGFSZSA-N	189.302	2.851	0	30	AFAC	in-vitro
C1=C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	100072171	WHNYVDJJCTVMGO-XKNYDFJKSA-N	134.222	2.609	0	30	AFAC	
CC1=C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1	100123120	UWRAJMCLEUFSQH-NAKRPEOUSA-N	146.233	2.775	0	30	AFAC	
C[C@H](CP)CC(C)(C)C	2562323	WKUJXKQEUURINH-ZETCQYMHSA-N	146.214	2.934	0	30	AFAC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3[C@]1(C)O2	267328928	PALRMMBVTSAXSM-URIQBSJHSA-N	178.275	2.600	0	30	AFAC	
CC1(CN)CCCCCCC1	87690110	MIBUYJFUZBQMCA-UHFFFAOYSA-N	155.285	2.696	0	30	AFAC	
C=C(Cl)c1ccnc(Cl)c1	104678548	LSUAKKOCCLZAIG-UHFFFAOYSA-N	174.030	2.945	0	30	AFAC	
CCC(=O)OC[C@H]1CC[C@H](C)CC1	238790505	UXZVJKWHHGANMV-AOOOYVTPSA-N	184.279	2.766	0	30	AFAC	
CC(=O)CC[C@H]1CC1(Cl)Cl	390822089	BDQNPCRVSFVTPX-LURJTMIESA-N	181.062	2.549	0	30	AFAC	
CC[C@H]1C[C@@H](C(C)=O)C1(C)C	5651522	XNOFWVNVNSRMKB-IUCAKERBSA-N	154.253	2.648	0	30	AFAC	
CC(C)[C@H]1CC[C@@H](C)/C(=C\O)C1=O	13404456	YIQAYHQJSPWHMX-BBYBQBAKSA-N	182.263	2.700	0	30	AFAC	
FC(F)Oc1cccc2ncccc12	238530456	GEVZIOHIIPGSPB-UHFFFAOYSA-N	195.168	2.836	0	30	AFAC	in-vitro
C/C=C/c1cccc(OC)c1OC	1764654	FVUIKLBBHVVLFZ-GQCTYLIASA-N	178.231	2.737	0	30	AFAC	
C/C=C(/C)C(=O)OC[C@H](C)CCC	38635485	SXXTZKDMFMLOCG-WPVMNKCKSA-N	184.279	2.932	0	30	AFAC	
CC(=O)[C@H]1[C@@H](C)CC=CC1(C)C	39071908	XTGNEGKUZLEJRU-WCBMZHEXSA-N	166.264	2.814	0	30	AFAC	
C[C@@H](C[C@@H](C)CO)c1ccccc1	33610604	SXGYZCMGVZKIPJ-MNOVXSKESA-N	178.275	2.809	0	30	AFAC	
CC[C@@H](C)Sc1cccc(OC)n1	39117116	VZZMEXGGNQWYDZ-MRVPVSSYSA-N	197.303	2.981	0	30	AFAC	
CCCCCO[C@H](C)OCC	5820722	QMLYOIJQQWWNKE-SECBINFHSA-N	160.257	2.576	0	30	AFAC	endogenous,in-man
Fc1ccc(-c2noc(Cl)n2)cc1	37926769	UIIVXRMYBCMGML-UHFFFAOYSA-N	198.584	2.529	0	30	AFAC	in-vitro
CC(C)c1cccc(C2(N)CC2)c1	82868718	ALEZWDWARSRIRW-UHFFFAOYSA-N	175.275	2.758	0	30	AFAC	
CCN(CC)[C@@H]1CCC[C@H](C)C1	96341578	MBQIBVUQWGJDCJ-WDEREUQCSA-N	169.312	2.907	0	30	AFAC	
CO[C@@H]1CCC[C@@H]2CCCC[C@H]21	113116928	LZESBWDFXQPYMX-HBNTYKKESA-N	168.280	2.992	0	30	AFAC	
N[C@@H]1CCCOc2cc(Cl)ccc21	5844490	AJOUGIAPSIVVMD-SECBINFHSA-N	197.665	2.512	0	30	AFAC	
CC/C=C/Cc1ccco1	33843860	KQMWMXVDLIDHGY-ONEGZZNKSA-N	136.194	2.788	0	30	AFAC	
O=C(O)[C@H]1CC2C[C@H]3CC1C[C@@H](C2)C3	238675992	HYCROSWBIRKCKY-SHGARLFGSA-N	194.274	2.533	0	30	AFAC	
Cc1ccc2c(c1)C(=O)CC2(C)C	32198397	BBBFALQBOTUYTC-UHFFFAOYSA-N	174.243	2.859	0	30	AFAC	
C=CC(=O)OC[C@@H](C)CCCC	33506709	LWZNQGJGMBRAII-VIFPVBQESA-N	170.252	2.542	0	30	AFAC	
OCc1ccc(C2CC2)cc1Cl	146831518	IFRLTOGPSLIABA-UHFFFAOYSA-N	182.650	2.710	0	30	AFAC	
CC[C@H](N)c1cccc2c1CCC2	238271280	GFKGRMQIBAWBBD-LBPRGKRZSA-N	175.275	2.585	0	30	AFAC	
CC(C)(C)[C@@H]1CCC[C@H](C(=O)O)C1	32155542	LIBHBDGDJPRTOA-DTWKUNHWSA-N	184.279	2.924	0	30	AFAC	
CC/C(C)=C/CCC(C)=O	2560627	SAXWRVSDVXCTEL-SOFGYWHQSA-N	140.226	2.712	0	30	AFAC	
CCCC[C@@H](C)[C@@H]1O[C@@H]1C	39131997	LQYSWJONEQCEDW-HLTSFMKQSA-N	142.242	2.600	0	30	AFAC	
COc1ccc([C@H](O)C(C)C)c(F)c1	40263411	VXFPAFQGLXHNGJ-LLVKDONJSA-N	198.237	2.524	0	30	AFAC	
CC(=O)CC[C@@]1(C)CCCCC1=O	21988037	GDDZYAPRXGBEDK-LLVKDONJSA-N	182.263	2.505	0	30	AFAC	
C[C@H](C(=O)O)[C@H](C)c1ccc(F)cc1	74242327	PJHOABNDOPVMNW-YUMQZZPRSA-N	196.221	2.650	0	30	AFAC	
COC(=S)Sc1ccccc1	223609718	CLALZUXQDXJKQS-UHFFFAOYSA-N	184.285	2.710	0	30	AFAC	
CCCC(CCC)(CCC)C(N)=O	2237	ACBLZFZDCOGNHD-UHFFFAOYSA-N	185.311	2.858	0	30	AFAC	in-man
COC12CCC(C)(CC1)CC2	2033881	NXGYBOISDZEYCB-UHFFFAOYSA-N	154.253	2.746	0	30	AFAC	
CCCCC[C@@H](C)NC[C@@H]1CCCO1	20092509	KDLZFVINSBIRAV-NEPJUHHUSA-N	199.338	2.724	0	30	AFAC	
C=CC(=O)OC[C@@H](C)CCCCC	5820969	IJGPXKDCRJMTQS-JTQLQIEISA-N	184.279	2.932	0	30	AFAC	
CSc1nc2cc(O)ccc2s1	45235889	PSFJZLDNNULBCX-UHFFFAOYSA-N	197.284	2.724	0	30	AFAC	
Nc1cc(F)c2ccccc2c1	95830023	FRELRPVNUJUIHF-UHFFFAOYSA-N	161.179	2.561	0	30	AFAC	
CC(=O)c1c(C)[nH]c(C(C)C)c1C	173792	UJWCMBRFXYGICF-UHFFFAOYSA-N	179.263	2.958	0	30	AFAC	
CN1CCC[C@H]1c1cncc(Cl)c1	26159661	OEYGFNDZWDFDLU-JTQLQIEISA-N	196.681	2.502	0	30	AFAC	
COc1ccc(Cc2ccncc2)cc1	32234391	LXXYGGCIOQWSRL-UHFFFAOYSA-N	199.253	2.681	0	30	AFAC	
CC(C)=CCC[C@]1(C)CC[C@H](O)O1	34477620	XMUFJLLRDCVSDT-GHMZBOCLSA-N	184.279	2.620	0	30	AFAC	
Cc1cc2cc(CN)ccc2s1	82870057	ORRKNPUBNIHJIA-UHFFFAOYSA-N	177.272	2.668	0	30	AFAC	
CC1(C)CCC(c2ccccc2)=[N+]1[O-]	5762181	WNWSBJPGOXENQE-UHFFFAOYSA-N	189.258	2.558	0	30	AFAC	
Cc1ncc(CC(C)(C)C)nc1C	39114123	FXZARWKYKPOOAS-UHFFFAOYSA-N	178.279	2.682	0	30	AFAC	
C[C@@H]1C[C@@H](N)C[C@H](c2ccccc2)C1	74942361	BPGLCNOUOZBXFX-CYZMBNFOSA-N	189.302	2.918	0	30	AFAC	in-vitro
C/C=C/[C@@H](C)CCC	110491857	SVGLFIBXFVQUQY-YZCDNWJKSA-N	112.216	2.999	0	30	AFAC	
C[C@@H](N)c1c(F)cc(Cl)cc1F	95668233	PTAKYWYOQWWZRN-SCSAIBSYSA-N	191.608	2.638	0	30	AFAC	
c1ccc(CCCc2ccccn2)nc1	1562921	UHPWYBATPHCMGD-UHFFFAOYSA-N	198.269	2.652	0	30	AFAC	
CC(=O)O[C@@H](C)C1CCC(C)CC1	5767827	GSJZDPJIZODMLX-YUCVTWSNSA-N	184.279	2.764	0	30	AFAC	
CCCCC[C@@H](C)NC[C@H]1CCCO1	20092513	KDLZFVINSBIRAV-VXGBXAGGSA-N	199.338	2.724	0	30	AFAC	
c1ccc2c(c1)Cc1cnccc1O2	39207650	DEOGEGDPZGZIAG-UHFFFAOYSA-N	183.210	2.778	0	30	AFAC	
Cc1ccc(F)c([C@H]2CCCN2)c1F	72201732	OGHWBSLUTFWOLH-SECBINFHSA-N	197.228	2.698	0	30	AFAC	
CC(C)(C)Cc1nsc(Cl)n1	83646054	GCISIFYUOBFDPO-UHFFFAOYSA-N	190.699	2.780	0	30	AFAC	
Cc1ccc(O[C@@H]2CCCCO2)cc1	6070962	CLBYZOIXSNMRNV-GFCCVEGCSA-N	192.258	2.900	0	30	AFAC	
CC(=O)c1csc(C(F)(F)F)c1	83279338	DTIGUKKDXUQGRQ-UHFFFAOYSA-N	194.177	2.970	0	30	AFAC	
Cc1nccc2sccc12	13284388	IFQXMPBAKFTEHE-UHFFFAOYSA-N	149.218	2.605	0	30	AFAC	
Cc1cc(N)c2c(C)c(C)sc2n1	39123458	DVUJSWDXMGRBTK-UHFFFAOYSA-N	192.287	2.804	0	30	AFAC	
CC12C[C@@H]3C[C@H](C1)CC(CN)(C3)C2	75569647	ADIWBFCAFMHINM-ZYANWLCNSA-N	179.307	2.552	0	30	AFAC	in-vitro
CC(C)c1ccc2c(c1)[C@H](O)CCO2	33494978	LZDOIOQHXGLFIJ-LLVKDONJSA-N	192.258	2.626	0	30	AFAC	
Cc1ccc2c(c1)CC(C)(C)C2=O	96347018	LYDRNCBZNRJMPK-UHFFFAOYSA-N	174.243	2.760	0	30	AFAC	
O/N=C1\CCCc2cc(Cl)ccc21	137231177	CWASOGORTJCHBC-ZRDIBKRKSA-N	195.649	2.855	0	30	AFAC	
C=C/C(C)=C/C[C@H]1OC1(C)C	15120742	LIMXJCIGROLRED-BNICOGTQSA-N	152.237	2.686	0	30	AFAC	
CC(=O)OCC(C)(C)CC=C(C)C	33611517	GRPUBXWYKFLPCY-UHFFFAOYSA-N	184.279	2.932	0	30	AFAC	
Nc1ccccc1C(=O)CC1CCC1	83840255	DTTALDBDDRLUFU-UHFFFAOYSA-N	189.258	2.642	0	30	AFAC	
Nc1cccc2c1ccn2C(F)F	224407327	SZMIEJOCXPSEQD-UHFFFAOYSA-N	182.173	2.619	0	30	AFAC	
CC/C=C/Cc1ccncc1	96336293	GGWRCNPWNQGLLZ-ONEGZZNKSA-N	147.221	2.590	0	30	AFAC	
CCCCC[C@H](C)NC[C@@H]1CCCO1	20092511	KDLZFVINSBIRAV-RYUDHWBXSA-N	199.338	2.724	0	30	AFAC	
O=C(C1CCCC1)C1CCC1	84328486	KVCYAWTZFSIRQG-UHFFFAOYSA-N	152.237	2.546	0	30	AFAC	
C=Cc1ccc([C@H](N)CC)cc1	229292820	RAEHEYZGRFGHNN-LLVKDONJSA-N	161.248	2.739	0	30	AFAC	
OC[C@@H]1CCC2(CCCCCCC2)O1	307444835	BYFXYJNUGUADPK-NSHDSACASA-N	198.306	2.641	0	30	AFAC	
O=C1CC2(C1)CC(c1ccccc1)C2	212152354	FAPKMHUTKIWNGX-UHFFFAOYSA-N	186.254	2.913	0	30	AFAC	
CC(C)(C)[C@H]1CC[C@H](CO)CC1	100057329	GGWBQKOXLMPNMS-AOOOYVTPSA-N	170.296	2.831	0	30	AFAC	
NC1CC[Si]2(CCCCC2)CC1	199773848	LPGKQRKHLOKBAH-UHFFFAOYSA-N	183.371	2.740	0	30	AFAC	
C[C@H](N)CC1C2CC3CC(C2)CC1C3	2020580	FLEVRNJWAHWRNY-DDNJXNFVSA-N	193.334	2.796	0	30	AFAC	
CCCC[C@H]1C=C(C)C=CN1	39090880	XGNJXUSQGJZIOD-JTQLQIEISA-N	151.253	2.608	0	30	AFAC	
CCCc1sccc1NC(C)=O	39126388	IKULJTMESPSVGS-UHFFFAOYSA-N	183.276	2.659	0	30	AFAC	
CC(C)C(=O)O[C@@H]1CC[C@H]2CCC[C@H]21	256081252	GSLWKPBSLJVOJM-GMTAPVOTSA-N	196.290	2.764	0	30	AFAC	
[N-]=[N+]=NCCCCCN=[N+]=[N-]	15782452	ZPNNZOJHQVDYPG-UHFFFAOYSA-N	154.177	2.777	0	30	AFAC	
ClC(Cl)(Cl)c1ccno1	33835257	LJVSHTQXMKTCBA-UHFFFAOYSA-N	186.425	2.501	0	30	AFAC	
CC(C)(C)C(=O)C1CCCC1	37464254	HRIBVEIAEQUHHK-UHFFFAOYSA-N	154.253	2.792	0	30	AFAC	
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@@H]3OC(C)C	256543379	BDGOOZACDNYWTE-YBXAARCKSA-N	180.291	2.846	0	30	AFAC	
CN1CC[C@]2(C)CC[C@H]1C2(C)C	39082433	MPYHIAWHNLCIHQ-ONGXEEELSA-N	167.296	2.517	0	30	AFAC	
N[C@H]1CCC[C@H]1c1ccccc1Cl	60714279	GNPPIVFFQGMMCI-ONGXEEELSA-N	195.693	2.935	0	30	AFAC	in-vitro
CC1=C(F)[C@H](F)[CH]C(F)=C1F	238790651	BUUNJIXCRKRCKS-SCSAIBSYSA-N	165.109	2.936	0	30	AFAC	
CCc1ccc([C@H](O)C2CC2)cc1	32006894	QAJOIUSWRDELCI-LBPRGKRZSA-N	176.259	2.692	0	30	AFAC	
Oc1cnc(-c2ccccc2)s1	44119586	VBEWIUCHJAKFNT-UHFFFAOYSA-N	177.228	2.516	0	30	AFAC	
CC(C)=CC/C=C(/C)[C@@H](C)O	33953676	RJSWINAXCPBTMV-UJICNMFASA-N	154.253	2.670	0	30	AFAC	
COC1=CC(=O)[C@H]2CC[C@@]1(C)C2(C)C	216288247	RXDCVGRTTTUHPX-PRHODGIISA-N	194.274	2.542	0	30	AFAC	in-vitro
CCCc1ccc(C)cc1O	2010956	NGSJNQJPYFYNJV-UHFFFAOYSA-N	150.221	2.653	0	30	AFAC	
Clc1c[nH]c2c(Cl)nccc12	44713176	YBHYTJOZUHOPTG-UHFFFAOYSA-N	187.029	2.870	0	30	AFAC	in-vitro
CC[C@H](C)c1cscc1C(=O)O	96378673	VGOYAUJYFFDNGN-LURJTMIESA-N	184.260	2.960	0	30	AFAC	
Cc1cc(F)cc2[nH]ccc12	14984650	FBQSMVHWHHQNAA-UHFFFAOYSA-N	149.168	2.615	0	30	AFAC	in-vitro
CCCCCCC(=O)c1nccn1C	22001058	QJAQSFVUJZQTMP-UHFFFAOYSA-N	194.278	2.573	0	30	AFAC	
CCc1ccc(-c2ncc[nH]2)cc1	37974135	MEYVERJDFPIURX-UHFFFAOYSA-N	172.231	2.639	0	30	AFAC	
Clc1cnc2c(Cl)c[nH]c2c1	44712906	MYEHHYMJOLYOEC-UHFFFAOYSA-N	187.029	2.870	0	30	AFAC	
CCC(=O)CCCCC(=O)CC	62718393	ZFWAUDWSFKXHEO-UHFFFAOYSA-N	170.252	2.505	0	30	AFAC	
COc1cccc2ncc(Cl)cc12	139407378	DIFBGMJWKXEZMA-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
Cc1ccnc(OCc2ccccc2)c1	34252873	YPPRQODDUQIRCP-UHFFFAOYSA-N	199.253	2.969	0	30	AFAC	
CCCC[C@H]1CCCCN1C(C)=O	39125868	NRULTSPWIKOLCZ-NSHDSACASA-N	183.295	2.578	0	30	AFAC	
CC[C@@H](C)c1ccc(CN)cc1	41167794	XFIMXGNMAFZZRU-SECBINFHSA-N	163.264	2.659	0	30	AFAC	
C[C@@H](N)CCCC(C)(C)C	49255541	BJMKOZPFYDTLGX-MRVPVSSYSA-N	143.274	2.550	0	30	AFAC	
Clc1ccc2ccnc(Cl)c2n1	95763462	IFIMHYDUPUUCDF-UHFFFAOYSA-N	199.040	2.937	0	30	AFAC	
C/C=C/C1=CC[C@@H](C(C)=O)CC1	96341638	RUAJLMPLRCGEKX-PGLGOXFNSA-N	164.248	2.878	0	30	AFAC	
Clc1ncc2cc[nH]c2c1Cl	514253047	VKURKVIJOJHJOI-UHFFFAOYSA-N	187.029	2.870	0	30	AFAC	
Cc1ccccc1OC(=O)C(C)C	1850500	FDJBDZVTTXWIQM-UHFFFAOYSA-N	178.231	2.556	0	30	AFAC	endogenous,in-man
COc1ccc(O)cc1C(C)C	2507090	CNTLRGJEUYZYKC-UHFFFAOYSA-N	166.220	2.524	0	30	AFAC	in-vitro
Cc1cccc([C@H](N)C(C)C)c1	37466869	IMVAKVFGEUFQCZ-LLVKDONJSA-N	163.264	2.651	0	30	AFAC	in-vitro
CC[C@H](N)c1ccc(Cl)c(F)c1	84348143	QNQUBGPYUVRMSB-VIFPVBQESA-N	187.645	2.889	0	30	AFAC	
CC[C@@H]1CCC[C@@H](CC)C1=O	139959103	CATGMLRVPMQRJQ-RKDXNWHRSA-N	154.253	2.792	0	30	AFAC	
CNc1ccc(C(C)(F)F)cc1	147659970	CQAKKWSJIWSSLO-UHFFFAOYSA-N	171.190	2.840	0	30	AFAC	
Cc1cc(Cl)c2ncccc2n1	150193609	KRBNIIKPQCCJCK-UHFFFAOYSA-N	178.622	2.592	0	30	AFAC	
C/C=C\Cc1ccc(C)nc1	33953755	BLUFNCNDYMJKFL-ARJAWSKDSA-N	147.221	2.509	0	30	AFAC	
Cc1nocc1-c1ccccc1	39113060	HTSGAODELQKLKY-UHFFFAOYSA-N	159.188	2.650	0	30	AFAC	
CC1(C)[C@H]2CC=C[C@H]1C2	100242687	SUEFRHDDZDWKFN-YUMQZZPRSA-N	122.211	2.609	0	30	AFAC	
Cc1cccc(C(=O)OCC(C)C)c1	1768487	DVLDXZFSLYUGHD-UHFFFAOYSA-N	192.258	2.808	0	30	AFAC	
ClN1C2CCCC1CCC2	5133527	JMLWQDURPCLFLN-UHFFFAOYSA-N	159.660	2.547	0	30	AFAC	
CCC(=O)OC[C@H]1CC[C@@H](C)CC1	238790504	UXZVJKWHHGANMV-MGCOHNPYSA-N	184.279	2.766	0	30	AFAC	
C1C[C@H]2CCC[C@@H](C1)P2	2265360007	QJCMAJXWIAFFED-OCAPTIKFSA-N	142.182	2.770	0	30	AFAC	
Cc1cc(C)c(O)c(-c2ccno2)c1	2574003	HXWWZKBSGIKEPY-UHFFFAOYSA-N	189.214	2.664	0	30	AFAC	
Nc1ccccc1C(F)(F)C(F)F	219780557	WPBRIVOAEZRNBF-UHFFFAOYSA-N	193.143	2.626	0	30	AFAC	
CCC[C@H](N)c1cc(F)ccc1F	19969506	WZELAQPTMYJSRD-JTQLQIEISA-N	185.217	2.765	0	30	AFAC	
C=Cc1cc(C)c(CC)cn1	39050443	AXMRLPWMAZCYII-UHFFFAOYSA-N	147.221	2.595	0	30	AFAC	
CC(C)[C@H]1OCCCCS1	39103719	LZMZQUMKBFLZGF-QMMMGPOBSA-N	160.282	2.512	0	30	AFAC	
CCc1onc(C2CCC2)c1C	39113223	CLWSKLKLDMNYJL-UHFFFAOYSA-N	165.236	2.813	0	30	AFAC	
CC(F)(F)c1cccnc1Cl	257825561	HDMHZDHLHJWLLT-UHFFFAOYSA-N	177.581	2.847	0	30	AFAC	
C[C@@H]1CN[C@H](c2cc(F)ccc2F)C1	3705072	BSJLJRRBCVRSIV-CPCISQLKSA-N	197.228	2.635	0	30	AFAC	
NCc1cccc(-c2cccc(O)c2)c1	33427226	XXHIJMQFKGIROH-UHFFFAOYSA-N	199.253	2.518	0	30	AFAC	
CO[C@@]1(C)C(C)=Nc2ccccc21	32199393	DBEBJDSFBBEKLW-NSHDSACASA-N	175.231	2.654	0	30	AFAC	
Cc1cccc([C@@H](N)C(C)C)c1	37466871	IMVAKVFGEUFQCZ-NSHDSACASA-N	163.264	2.651	0	30	AFAC	in-vitro
CC1=C[C@H](Cc2c[nH]cn2)CCC1	39133281	BAQHMGKQTJNVFK-SNVBAGLBSA-N	176.263	2.699	0	30	AFAC	
CNCc1ccc(C)c2ccccc12	70679871	NALGVBVMIHNVKJ-UHFFFAOYSA-N	185.270	2.868	0	30	AFAC	
O[C@H]1CC[C@@H]1c1ccc(Cl)cc1	238695472	JHIPWBBIZWGZBH-ZJUUUORDSA-N	182.650	2.578	0	30	AFAC	
Clc1cc2c(Cl)c[nH]c2cn1	44713268	SYXFRNASBZLFLK-UHFFFAOYSA-N	187.029	2.870	0	30	AFAC	in-vitro
CCCCCC[C@H]1CCCNC1	69975025	NYTHXDHDPRNOFG-NSHDSACASA-N	169.312	2.956	0	30	AFAC	
CC1(C)C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	256347788	ATUUICDEYFQCRY-AATLWQCWSA-N	178.275	2.648	0	30	AFAC	
O=C1C[C@@H](c2ccccc2)C12CC2	2265385435	XVCZVGLRNNFDBF-JTQLQIEISA-N	172.227	2.523	0	30	AFAC	
C/C=C\c1ccccc1C(C)=O	16999035	PLMSVTIBKTZMRJ-UTCJRWHESA-N	160.216	2.922	0	30	AFAC	
Cc1ncc([C@@H](C)C(C)C)nc1C	39114121	XHWQDKPTAKGXNP-QMMMGPOBSA-N	178.279	2.853	0	30	AFAC	
CCC[C@@](C)(N)c1ccccc1	37415621	UYHZEICCELUQFG-LLVKDONJSA-N	163.264	2.661	0	30	AFAC	
c1nc2c(ccc3ccoc32)o1	45820526	JNBOBWXVMMTWKS-UHFFFAOYSA-N	159.144	2.574	0	30	AFAC	
Cc1[nH]c2ccc(N)cc2c1Cl	108335172	ACWXFTREVHKZTH-UHFFFAOYSA-N	180.638	2.712	0	30	AFAC	
CCSC(=O)NC1CCCCC1	161777	PUNUCLJJWUUKFB-UHFFFAOYSA-N	187.308	2.782	0	30	AFAC	
CCCCNC1CCC(C)CC1	19906922	PUQXLCMPUVLEAV-UHFFFAOYSA-N	169.312	2.955	0	30	AFAC	
CC1(C)C=Cc2ccccc2C1=O	34327631	MVWSDWVTRYPWLS-UHFFFAOYSA-N	172.227	2.922	0	30	AFAC	
C[C@H](N)c1coc2c(F)cccc12	82871062	UDFBRQFWZWRZMY-LURJTMIESA-N	179.194	2.592	0	30	AFAC	
Cc1cc(F)cc2cnccc12	306839282	YKHUGGKUPCRGHZ-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
Cc1ccnn1-c1ccc(Cl)cc1	142153	WOMVXCFKCLHDJD-UHFFFAOYSA-N	192.649	2.834	0	30	AFAC	
C1=CC2=Nc3c(ccc4nc[nH]c34)C2=C1	100289476	CHJWEZLHUBZRJN-UHFFFAOYSA-N	193.209	2.602	0	30	AFAC	
CC[C@H](C)c1ccccc1CO	113651308	VOHVVQCVGUIASS-VIFPVBQESA-N	164.248	2.692	0	30	AFAC	
c1ccc2c(c1)CCCCCNC2	147289442	BUIPZMAHWRXQCI-UHFFFAOYSA-N	175.275	2.503	0	30	AFAC	
C[C@@]12CCCC[C@@H]1C(=O)CC2	38433777	PIYXYHCDERFJBJ-SCZZXKLOSA-N	152.237	2.546	0	30	AFAC	
CC1=C(C)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@@H]1CO	306601129	JWDLWDVSDATNLE-YYHQMBLXSA-N	192.302	2.607	0	30	AFAC	
CCC(=O)O[C@H]1CCC=CCCC1	38647629	GYPGHUSMHOALCO-JTQLQIEISA-N	182.263	2.829	0	30	AFAC	
CC[C@@H](N)c1cccc2c1CCC2	238291023	GFKGRMQIBAWBBD-GFCCVEGCSA-N	175.275	2.585	0	30	AFAC	
C[C@H](O)[C@@H]1CCC[C@@H]2CCCC[C@H]21	256081516	RWNIDCZYUGZZQU-FIQHERPVSA-N	182.307	2.974	0	30	AFAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC=O	4692405	XEYZAKCJAFSLGZ-OUAUKWLOSA-N	184.279	2.620	0	30	AFAC	
CC[C@H](CCc1ccccc1)C(=O)O	34049817	KWMRHYQFTOZULH-LLVKDONJSA-N	192.258	2.730	0	30	AFAC	
BrC12CCC(CC1)C2	80589923	IBGQMFDJANKDLZ-UHFFFAOYSA-N	175.069	2.714	0	30	AFAC	
CC(C)(C)c1ccc([CH]C(=O)O)cc1	299803237	CGLCCKMTQUABRG-UHFFFAOYSA-N	191.250	2.621	0	30	AFAC	
Cc1ncc([C@H](C)C(C)C)nc1C	39114122	XHWQDKPTAKGXNP-MRVPVSSYSA-N	178.279	2.853	0	30	AFAC	
CC(C)=C1N(C)c2ccccc2N1C	5137943	QJFVNVGUTOOLOA-UHFFFAOYSA-N	188.274	2.824	0	30	AFAC	
COCc1cccc2ccccc12	5701217	RRCDOVBQOMYGGJ-UHFFFAOYSA-N	172.227	2.986	0	30	AFAC	
c1cnc2nc(C3CCCC3)[nH]c2c1	39275289	DHCJZAGWHJCYOH-UHFFFAOYSA-N	187.246	2.616	0	30	AFAC	
CC[C@H]1NCCc2cc(F)c(F)cc21	83621496	JOZKZLOAWZMSPD-LLVKDONJSA-N	197.228	2.562	0	30	AFAC	
CC(C)=C1[C@H]2C=CC3C=C[C@H]1C32	104952240	VDMBYYKFHHLTQC-WDHPUFTPSA-N	158.244	2.941	0	30	AFAC	
CC[C@@H](O)c1ccccc1Cl	404140	UBOFXBQTRQSKMY-SECBINFHSA-N	170.639	2.783	0	30	AFAC	
CO[C@H](C)C1CCCCC1	6036059	ZNPFXBUKHUJVKH-MRVPVSSYSA-N	142.242	2.602	0	30	AFAC	
O=C(O)[C@@H]1CCC2(CCCCC2)C1	27416071	NTGFSUIRCGHSQM-SECBINFHSA-N	182.263	2.822	0	30	AFAC	
CC(C)[C@H](C)NC(=O)OC(C)(C)C	34579053	AXYWAWQXZRZXSM-QMMMGPOBSA-N	187.283	2.556	0	30	AFAC	
Fc1ccsc1Cl	78917981	YPKKBRKJRSIFBU-UHFFFAOYSA-N	136.578	2.541	0	30	AFAC	
CCC[C@@H]1O[C@@H](C)OC[C@@H]1CC	199952082	CPEQHADXYXIWJL-GUBZILKMSA-N	172.268	2.574	0	30	AFAC	
C[C@@H](CC(=O)N(C)C)CC(C)(C)C	33606964	DPBOCZZMRUVIDT-VIFPVBQESA-N	185.311	2.537	0	30	AFAC	
Nc1cccc2c(Cl)coc12	71617234	WUDXXKDFGZASJA-UHFFFAOYSA-N	167.595	2.668	0	30	AFAC	
Brc1ccncc1C1CC1	72192693	KGXWXQPTLAZJLH-UHFFFAOYSA-N	198.063	2.722	0	30	AFAC	
C/C=C/[C@H](CC)NC(=O)OC(C)(C)C	210201501	KUJYSYCIKDBIGR-ORZBULNSSA-N	199.294	2.866	0	30	AFAC	
COCC[C@H]1CCNc2ccccc21	213156064	CJCMAIBOOONSOC-SNVBAGLBSA-N	191.274	2.622	0	30	AFAC	
CC(C)c1cnc(Br)o1	218812689	KNNNJILZLGNXAQ-UHFFFAOYSA-N	190.040	2.561	0	30	AFAC	
CC1=CC[C@@H]2CC=C[C@@H]2C1	111354751	QUUPYIWVLBJWNG-VHSXEESVSA-N	134.222	2.919	0	30	AFAC	
CC(=O)O[C@@H]1CC(C)=CC(C)(C)C1	5766833	FLGZVJXOBCBSMH-SNVBAGLBSA-N	182.263	2.684	0	30	AFAC	
C[C@@H]1CCCC1(Cl)Cl	95923938	KLVITAQNOAJSCM-RXMQYKEDSA-N	153.052	2.980	0	30	AFAC	
CCCN[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265248008	HHXUWTNTZZFUGH-WNGYAQOMSA-N	193.334	2.955	0	30	AFAC	
COc1ccc(Cc2ccccn2)cc1	32234223	RAYSFVXANSJEHT-UHFFFAOYSA-N	199.253	2.681	0	30	AFAC	
Cc1sc2ccccc2c1CCN	82890529	BEGISSXMJNFGMB-UHFFFAOYSA-N	191.299	2.711	0	30	AFAC	
CC[P@@](C)(=O)OCC(C)C	5955545	LAUOWESHBLLZHR-JTQLQIEISA-N	164.185	2.587	0	30	AFAC	
C[C@@H](O)[C@H]1CCCC(C)(C)C1	6037017	BVUYQSFBRKUJNK-BDAKNGLRSA-N	156.269	2.584	0	30	AFAC	
Cc1cccc([C@H](C)CC(=O)O)c1	41046967	ZQXKCSVXVSJGNN-SECBINFHSA-N	178.231	2.573	0	30	AFAC	
Fc1ccc([C@H]2CCCNCC2)cc1	71506395	QNRNZFAMVFFENO-JTQLQIEISA-N	193.265	2.683	0	30	AFAC	in-vitro
CC(=O)[C@H]1C=C(C)CC(C)(C)C1	111896075	GPZVVSBVNYRWOV-JTQLQIEISA-N	166.264	2.958	0	30	AFAC	
c1ccn(C2CCCC2)c1	35120213	RAOWKEURONKRKQ-UHFFFAOYSA-N	135.210	2.603	0	30	AFAC	
Cc1cc([C@@H](N)C2CC2)ccc1F	20184786	QFYKJOSJBBLCAH-NSHDSACASA-N	179.238	2.544	0	30	AFAC	in-vitro
CCCC[C@](C)(C(=O)N(C)C)C(C)C	33506892	RNTPPLUFUHIOOM-LBPRGKRZSA-N	199.338	2.927	0	30	AFAC	
CCC[C@@H](CC(C)C)C(=O)O	40452079	CYNQKJPFHUKKSF-QMMMGPOBSA-N	158.241	2.533	0	30	AFAC	
C[Si](C)(C)Cc1ccccc1C=O	196731909	JLRRMHMDTHMAND-UHFFFAOYSA-N	192.334	2.919	0	30	AFAC	
c1cc(C2CCCCC2)no1	39112849	WFKULAPNXJUMIZ-UHFFFAOYSA-N	151.209	2.722	0	30	AFAC	
O=C(O)c1cc(C2CC2)ccc1Cl	52886453	GIIIRQNCBLJGOD-UHFFFAOYSA-N	196.633	2.916	0	30	AFAC	
C[C@@H]1Nc2ccccc2C[C@H]1C	70651394	SLSDPKHJHDRZFN-BDAKNGLRSA-N	161.248	2.679	0	30	AFAC	
C#CC1(CC)CCCCC1	82053260	UQQMJCOBMDJCPN-UHFFFAOYSA-N	136.238	2.980	0	30	AFAC	
CSCc1ccnc(Cl)c1	50165669	HVUMBZCXOMLMQH-UHFFFAOYSA-N	173.668	2.598	0	30	AFAC	in-vitro
CN[C@@H]1CCc2cc(Cl)ccc21	83574193	APDDSOKAUAEGIG-SNVBAGLBSA-N	181.666	2.547	0	30	AFAC	
C[C@@H](OC=O)[C@@H]1CCCC(C)(C)C1	6036942	NFASPEPDTMCBEN-NXEZZACHSA-N	184.279	2.764	0	30	AFAC	
CC(C)(C)C(=O)c1ccco1	43606538	KUMBYTKNBWARAD-UHFFFAOYSA-N	152.193	2.508	0	30	AFAC	
O[C@H](CC1CC1)c1ccnc(Cl)c1	87545571	UABUIJCWLMKAEE-SECBINFHSA-N	197.665	2.569	0	30	AFAC	
C/C(=C\[C@H]1C[C@H]2C=C[C@H]1C2)[C@@H](C)O	206407173	LUAIZEQJXRXHQC-GOMHADNXSA-N	178.275	2.526	0	30	AFAC	
O=C(c1ccc(F)cc1)C1(Cl)CC1	34273872	BMTSCMJNZSOWPM-UHFFFAOYSA-N	198.624	2.780	0	30	AFAC	
COc1ccccc1[C@H]1CCC(=O)C1	32008208	MOUCCUJQVSNBQT-VIFPVBQESA-N	190.242	2.532	0	30	AFAC	
CC1(C)CCCCC(=O)C1	39270296	RQSOYFCJVXBPSR-UHFFFAOYSA-N	140.226	2.546	0	30	AFAC	
Nc1ccc(C(F)(F)C(F)F)cc1	219780441	CZXBEORLYRYDKE-UHFFFAOYSA-N	193.143	2.626	0	30	AFAC	
CC(C)C1(C(C)C)CC=CO1	39091035	BQHFWWLPCNZCPD-UHFFFAOYSA-N	154.253	2.971	0	30	AFAC	
CC(C)Oc1ccc([C@H](C)O)cc1	12506460	OXCJDAQAKNOBAD-VIFPVBQESA-N	180.247	2.527	0	30	AFAC	
Oc1cc(O)cc(-c2ccccc2)c1	13377035	UAVUNEWOYVVSEF-UHFFFAOYSA-N	186.210	2.765	0	30	AFAC	in-vitro
Cn1cnc(-c2ccc(Cl)cc2)c1	41206119	HNSHEMLQWGMAOO-UHFFFAOYSA-N	192.649	2.741	0	30	AFAC	
CC1(C)C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O	111902585	ATUUICDEYFQCRY-XKNYDFJKSA-N	178.275	2.648	0	30	AFAC	
CC(C)[C@]1(N)CC[C@H](C)CC1	238205727	RLAQANYDXIRXFP-MGCOHNPYSA-N	155.285	2.550	0	30	AFAC	
C[C@H](O)c1csc(C(F)(F)F)c1	606269855	UDTBDBXIKDHUHN-BYPYZUCNSA-N	196.193	2.820	0	30	AFAC	
CC[C@H](C)CCCCCCO	38251078	BJKXZCGJAOWNTN-JTQLQIEISA-N	158.285	2.975	0	30	AFAC	in-vitro
CC(C)=CCOc1ccccc1O	36896867	YXUAHNWRAJLTJF-UHFFFAOYSA-N	178.231	2.737	0	30	AFAC	
CCC(CC)CCCC(=O)O	70054517	MDXWSWRGHHKMCH-UHFFFAOYSA-N	158.241	2.678	0	30	AFAC	
CCCC=CCCC(=O)OCC	2265326430	WRUZCQAJIHSQPL-UHFFFAOYSA-N	170.252	2.686	0	30	AFAC	
CCCC[C@H](C)C(C)(C)O	33650048	PQSMEVPHTJECDZ-QMMMGPOBSA-N	144.258	2.584	0	30	AFAC	
Oc1cc2ccccc2s1	113331553	ZEXIVBYDDCIOKA-UHFFFAOYSA-N	150.202	2.607	0	30	AFAC	
CC1(C)CC2(CCCCC2)C(=O)O1	136526	UVZNNTJSCNFFND-UHFFFAOYSA-N	182.263	2.662	0	30	AFAC	
CCNC(=O)[C@@]1(C(C)C)CCC[C@H]1C	5852821	XDJYXLAMICXHRP-ZYHUDNBSSA-N	197.322	2.585	0	30	AFAC	
CCO[C@H](C)OCc1ccccc1	34065094	QZLCHWYDADOBGM-JTQLQIEISA-N	180.247	2.586	0	30	AFAC	
S=c1ccc2c([nH]1)CCCC2	39245348	PQIRTBUCJACOHR-UHFFFAOYSA-N	165.261	2.623	0	30	AFAC	
C=C=Cn1ccc2ccccc21	38265467	DYGQCVHHKHFTAE-UHFFFAOYSA-N	155.200	2.897	0	30	AFAC	
CC(C)[C@@H]1NCC[C@@H]1c1ccccc1	82786578	SSSKJUZHKJLCDA-OLZOCXBDSA-N	189.302	2.788	0	30	AFAC	
C=Cc1cc(C(F)(F)F)ccn1	146464392	VOUBYUPNSZGSMN-UHFFFAOYSA-N	173.137	2.743	0	30	AFAC	
CCCC[C@](C)(CC)CO	34355671	DKYDBQBEFXCOJY-VIFPVBQESA-N	144.258	2.585	0	30	AFAC	
Cc1cc(C(=O)O)ccc1C(F)F	685946182	FBMWJKYDFMXERJ-UHFFFAOYSA-N	186.157	2.631	0	30	AFAC	
CC1=CC[C@H]([C@@H](C)CCO)CC1	5457543	JTVKFAPEIBMMHX-QWRGUYRKSA-N	168.280	2.751	0	30	AFAC	
CC(C)=CCC[C@]1(C)OC[C@H](C)O1	6037901	WBZMYLUNPPFHTA-WDEREUQCSA-N	184.279	2.884	0	30	AFAC	endogenous,in-man
C=Cc1ccc(OC)cc1C	22003264	LEISXXKFNHMJKW-UHFFFAOYSA-N	148.205	2.647	0	30	AFAC	
C=Cc1cc2cc(OC)ccc2[nH]1	36472192	YCEHKOJSKAMBOS-UHFFFAOYSA-N	173.215	2.820	0	30	AFAC	
Cc1cccc([C@H]2CCNC2(C)C)c1	51954819	LJORLWDLVTXYBV-GFCCVEGCSA-N	189.302	2.851	0	30	AFAC	
CC(C)Oc1ncc(Cl)cc1F	86711552	QUKGKSMWBVYGES-UHFFFAOYSA-N	189.617	2.661	0	30	AFAC	
CC1(C)CCCC[C@H]1CCCO	114139997	VTXNIJORMSFQCL-JTQLQIEISA-N	170.296	2.975	0	30	AFAC	
C/C=C(\Br)CC	3619443	OPGVCEGMOFKBOL-HYXAFXHYSA-N	149.031	2.695	0	30	AFAC	
C[C@H](C(=O)O)[C@@H](C)c1ccc(F)cc1	74242325	PJHOABNDOPVMNW-SFYZADRCSA-N	196.221	2.650	0	30	AFAC	
Cc1nc(Cl)cc2c1CCC2	84226788	HHBBLUYLDDXRRU-UHFFFAOYSA-N	167.639	2.532	0	30	AFAC	
CC(=O)O[C@H]1CC[C@H]2C[C@@H]1CC[C@H]2C	195794928	ITEANMPRYNDDDE-QTKMDUPCSA-N	196.290	2.764	0	30	AFAC	
C/C=C\CCCOC(=O)CCC	33838512	IKWWFLZYECOJNB-HYXAFXHYSA-N	170.252	2.686	0	30	AFAC	
CC1=C[C@@H](Cc2c[nH]cn2)CCC1	39133282	BAQHMGKQTJNVFK-JTQLQIEISA-N	176.263	2.699	0	30	AFAC	
C[C@H]1CCC(=O)Cc2ccccc21	222239701	CJNRGPRRTUIXJT-VIFPVBQESA-N	174.243	2.696	0	30	AFAC	
CCSc1ccccc1CC(C)=O	669371742	XEJQOTSCNOPKSV-UHFFFAOYSA-N	194.299	2.930	0	30	AFAC	
CCc1cc2cccnc2s1	38841330	WLCUFJNUDLNVFC-UHFFFAOYSA-N	163.245	2.859	0	30	AFAC	
C[C@@H]1Nc2ccccc2NC1(C)C	39114539	KVTRLSAIENMGBQ-QMMMGPOBSA-N	176.263	2.691	0	30	AFAC	
CCC[C@@H]1Oc2ccc(C)cc2C1=O	212293376	QFMPJDSBXOAFFD-NSHDSACASA-N	190.242	2.739	0	30	AFAC	
CCCC[C@@H]1CCCCN1C(C)=O	39125867	NRULTSPWIKOLCZ-LLVKDONJSA-N	183.295	2.578	0	30	AFAC	
C1C[C@@H]2[C@H]3C[C@@H]([C@@H]2C1)[C@]1(CCCO1)C3	299803332	JDJZAKLOMAHING-QWQWKMKNSA-N	192.302	2.992	0	30	AFAC	
COc1c(O)cc(Cl)cc1Cl	5998613	YFKQRZRAQLZDAZ-UHFFFAOYSA-N	193.029	2.708	0	30	AFAC	
C[C@@H](N)c1csc(C(F)(F)F)c1	83279914	UFKOXNNWMJOSQP-SCSAIBSYSA-N	195.209	2.787	0	30	AFAC	
COc1cccc2cc(Cl)cnc12	98091396	LKUYYPIALQJFEW-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
NC[C@H]1CCC2(CCCCCCC2)O1	306334662	RWKWHFLOAKBEPX-LLVKDONJSA-N	197.322	2.607	0	30	AFAC	
CC(=O)NC(=C(C)C)c1ccccc1	173616	LXLYLKODCRUNIR-UHFFFAOYSA-N	189.258	2.574	0	30	AFAC	
C[C@@H](O)c1ccc(C2CC2)cc1	87012820	LZHKFTHKIYPMTD-MRVPVSSYSA-N	162.232	2.617	0	30	AFAC	
CC[C@@]1(O)C(C)(C)[C@H]2CC[C@@]1(C)C2	100821652	KIPCKEJKGCXRGA-ZMLRMANQSA-N	182.307	2.974	0	30	AFAC	endogenous,in-man
CCC(=O)N[Si](C)(C)C(C)(C)C	195787841	YFRZHYHGNFPSGH-UHFFFAOYSA-N	187.359	2.518	0	30	AFAC	
CCNC(=O)C(CC)(CC)C(C)C	33506898	SPHMMZWBAYSJSG-UHFFFAOYSA-N	185.311	2.585	0	30	AFAC	
C=C(c1ccccc1)N(CC)C(C)=O	39125806	QQKZBPNNSFVTGN-UHFFFAOYSA-N	189.258	2.526	0	30	AFAC	
Fc1cc(F)c2ccccc2n1	143159284	ZXNIYBHDTBZZSP-UHFFFAOYSA-N	165.142	2.513	0	30	AFAC	
CCSC(=O)NCc1ccccc1	161773	XQMYOXRLRSBRPV-UHFFFAOYSA-N	195.287	2.649	0	30	AFAC	
COc1ccc(CC(C)C)c(O)c1	33610955	HNUDORDYOZLYMZ-UHFFFAOYSA-N	180.247	2.599	0	30	AFAC	
CC(C)c1csc(S)n1	39103658	BACKYMNXXFPCRL-UHFFFAOYSA-N	159.279	2.555	0	30	AFAC	
CC(C)(C)c1cc(N)c(Cl)cn1	95642680	GCQCMKGAMQPXNE-UHFFFAOYSA-N	184.670	2.615	0	30	AFAC	
CC1(C)CN[C@@H]1c1ccc(F)c(F)c1	219584442	GSIKBAZSTLJZPD-SNVBAGLBSA-N	197.228	2.635	0	30	AFAC	
C[C@H](O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	252339057	KEBJPGDSNHGJFB-IRCOFANPSA-N	182.307	2.974	0	30	AFAC	
Cc1cc(Cl)nc2cc(O)ccc12	4961192	DLMSIBVCSQBHEC-UHFFFAOYSA-N	193.633	2.902	0	30	AFAC	
CC(C)c1ccc2c(c1)[C@@H](O)CCO2	33494980	LZDOIOQHXGLFIJ-NSHDSACASA-N	192.258	2.626	0	30	AFAC	
CC1=C2CC[C@@H](C)C[C@@H]2OCC1	38645830	GXAYAOBBVDEENR-KCJUWKMLSA-N	166.264	2.912	0	30	AFAC	
CC(C)[C@H]1CCc2ccccc2[C@@H]1N	95829365	UQOQNUSKWSMPJT-DGCLKSJQSA-N	189.302	2.905	0	30	AFAC	
COc1cccc(C2=CCC2)c1	39089464	AKVJYKJEJIMWCJ-UHFFFAOYSA-N	160.216	2.872	0	30	AFAC	
CCCCC[C@](C)(CC)NC(C)=O	32136788	FHJMVYAEQQIRGZ-NSHDSACASA-N	185.311	2.872	0	30	AFAC	
CCCCCO[P@](C)(=O)OC	32135762	BFVHKYLTFOSXEI-LLVKDONJSA-N	180.184	2.663	0	30	AFAC	
C/C=C/CCCC(C)(C)O	38645530	PCITYCRXSBKQDR-SNAWJCMRSA-N	142.242	2.504	0	30	AFAC	
NCCCCCCCC1CC1	685951866	JUZYBWPCAPFJFM-UHFFFAOYSA-N	155.285	2.696	0	30	AFAC	
C[C@@H](N)CC1C2CC3CC(C2)CC1C3	5751207	FLEVRNJWAHWRNY-GLFGPFBSSA-N	193.334	2.796	0	30	AFAC	
Oc1cccc(NC2CCCC2)c1	20193135	YCRGIOIOENCYMG-UHFFFAOYSA-N	177.247	2.747	0	30	AFAC	
C[C@@H](O)[C@H](C)CCc1ccccc1	38613443	PRCGAVVRFUPYKL-GHMZBOCLSA-N	178.275	2.636	0	30	AFAC	
CC(C)(C)n1nccc1C(F)(F)F	72190467	LEPWZTSAQXDORG-UHFFFAOYSA-N	192.184	2.657	0	30	AFAC	
CCC[C@@H](CO)C[C@@H](C)CC	33605391	VZXWJVFQXZUFQS-VHSXEESVSA-N	158.285	2.831	0	30	AFAC	
CC(=O)O[C@@H]1CCC(C)(C)C=C1C	39074716	DAYZBIJFCIIFJX-SNVBAGLBSA-N	182.263	2.684	0	30	AFAC	
C[C@H]1C[C@]1(N)c1ccc(Cl)cc1	11884000	SGEDZMQZECEZOF-OIBJUYFYSA-N	181.666	2.534	0	30	AFAC	in-vitro
Cc1cc2c(C)nc(C)c(C)n2c1	39114531	IGNRMBDEFGJQJE-UHFFFAOYSA-N	174.247	2.568	0	30	AFAC	
CCCCc1ccc(NO)cc1	39133565	GGAKJFNEFRZJNQ-UHFFFAOYSA-N	165.236	2.830	0	30	AFAC	
CC(=O)c1ccc(F)c(Cl)c1F	196613087	SXJZGJHYBNZBAX-UHFFFAOYSA-N	190.576	2.821	0	30	AFAC	
N[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	14983483	YESNBFAEPGJCQQ-RNJOBUHISA-N	187.286	2.527	0	30	AFAC	
CC(C)(C)OCc1cccc(N)c1	20507451	GBMBKGPSYIFCSP-UHFFFAOYSA-N	179.263	2.584	0	30	AFAC	in-vitro
CC/C=C\COC(=O)c1ccccc1	44709904	CSDCIXOZTUVBQA-CLTKARDFSA-N	190.242	2.810	0	30	AFAC	
Cc1c2n(c3ccccc13)CCC2=O	108226	XZSHIWTYVYPCRW-UHFFFAOYSA-N	185.226	2.536	0	30	AFAC	
CC(=O)[C@@H](C)C(=O)[C@@H](C)CC=C(C)C	33637419	UQFBGHSPOHCDIM-VHSXEESVSA-N	196.290	2.773	0	30	AFAC	
CC(C)C(=O)SCc1ccco1	38648336	PWPUWIDPJVNGQU-UHFFFAOYSA-N	184.260	2.695	0	30	AFAC	
C[C@H]1C[C@H](C2CCCCC2)CN1	70586551	ISJSWPCHDCEPCA-ONGXEEELSA-N	167.296	2.565	0	30	AFAC	
CC[C@@H](N)C1CCCCCC1	82406500	GOUFTKJJGRYTAB-SNVBAGLBSA-N	155.285	2.694	0	30	AFAC	
C[C@H]1C[C@@]2(C(=O)O)CC[C@H]1C2(C)C	267329012	PLGBYUBNOCATOP-VAOFZXAKSA-N	182.263	2.533	0	30	AFAC	
CCCC[C@@H](CC)COC(=O)CF	2040807	FDEKGWKFHSSZFD-SECBINFHSA-N	190.258	2.716	0	30	AFAC	
C[C@H]1Nc2ccccc2NC1(C)C	39114538	KVTRLSAIENMGBQ-MRVPVSSYSA-N	176.263	2.691	0	30	AFAC	
CCC(=O)C1CCCCCC1	82843698	JHUZWGXYYXQYDZ-UHFFFAOYSA-N	154.253	2.936	0	30	AFAC	
CC(C)=CCC[C@@H](C)[C@H](C)CO	6036283	FDEBVYXMAXZAIP-GHMZBOCLSA-N	170.296	2.997	0	30	AFAC	
CCCCCCN1CCCC1	1847760	OUKZCQQNMWXMNE-UHFFFAOYSA-N	155.285	2.663	0	30	AFAC	
C[C@H]1CC[C@H](Oc2ccc(O)cc2)C1	39112201	IMCAYXFRKBPIOH-CABZTGNLSA-N	192.258	2.960	0	30	AFAC	
Cc1c[nH]c2ccnc(Cl)c12	238557213	MKGBBDFCRPHGGN-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
C[C@H](O)[C@H](C)CCc1ccccc1	38613446	PRCGAVVRFUPYKL-MNOVXSKESA-N	178.275	2.636	0	30	AFAC	
C1=C[C@H]2C[C@H]1[C@H]1CCC[C@H]21	100072177	WHNYVDJJCTVMGO-AXTSPUMRSA-N	134.222	2.609	0	30	AFAC	
CCC[C@@H](N)c1cc(F)ccc1F	19969505	WZELAQPTMYJSRD-SNVBAGLBSA-N	185.217	2.765	0	30	AFAC	
CO[C@@H]1CCCc2ccccc21	5320415	IBRIMMDNSPFZMB-LLVKDONJSA-N	162.232	2.710	0	30	AFAC	
CCCC/C(C=O)=C\C(C)C	38646308	BCKIEFFJHXOMBQ-JXMROGBWSA-N	154.253	2.958	0	30	AFAC	
O=C(O)C[C@H]1CCCCCC1(F)F	214676041	MOXJHHJRDNAKFK-SSDOTTSWSA-N	192.205	2.677	0	30	AFAC	
Cc1ccc2ccncc2c1F	950757259	MWGPELNZMIEUGG-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
O=C(O)[C@H]1CCC2(CCCCC2)C1	27416077	NTGFSUIRCGHSQM-VIFPVBQESA-N	182.263	2.822	0	30	AFAC	
S=c1[nH]cc(Br)s1	35635582	QWOUWEFHDPKPBJ-UHFFFAOYSA-N	196.094	2.568	0	30	AFAC	
Nc1ccc([C@@H]2CCCCO2)cc1	257902699	PCMXHFLMBJKAMR-NSHDSACASA-N	177.247	2.510	0	30	AFAC	
Cc1cc2c(C)cc(O)cc2o1	39136404	VHSRCCXGBGPQOR-UHFFFAOYSA-N	162.188	2.755	0	30	AFAC	
Clc1ncccc1NC1CCC1	44481057	DSXNUBZUNSELRX-UHFFFAOYSA-N	182.654	2.699	0	30	AFAC	
C[C@@]1(c2ccc(N)cc2)CC1(F)F	140758729	LMBZXKLSBLPQIF-VIFPVBQESA-N	183.201	2.566	0	30	AFAC	
CCC(O)(CC)Cc1ccccc1	2164085	VXSLZYONEMVQRB-UHFFFAOYSA-N	178.275	2.780	0	30	AFAC	
N#Cc1ccccc1-c1ccccn1	32221486	JZTNNQACPNFIPN-UHFFFAOYSA-N	180.210	2.620	0	30	AFAC	
Cc1cccnc1[C@@H](N)C1CCCC1	43616597	CKCNFNRCNSGNSH-NSHDSACASA-N	190.290	2.580	0	30	AFAC	
C1=C[C@H]2C[C@H]1[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21	201500443	XBFJAVXCNXDMBH-SDONNHMOSA-N	160.260	2.855	0	30	AFAC	
Cc1cc2c(cc1Cl)NCCC2=O	238540145	NXCJMVXNAVBDIA-UHFFFAOYSA-N	195.649	2.647	0	30	AFAC	
Cc1cc2ccccc2c(C)n1	13208837	SNQSGKQEGKHJCZ-UHFFFAOYSA-N	157.216	2.852	0	30	AFAC	
C=C[P@](=O)(CC)c1ccccc1	21998567	FTRXXAVDMIJODA-LBPRGKRZSA-N	180.187	2.838	0	30	AFAC	
O=C1CCc2c1ccc(F)c2Cl	104510230	MELSEKLTYOIGMY-UHFFFAOYSA-N	184.597	2.608	0	30	AFAC	
ClC1=CC=CC=CC1	196223165	MVYLYSDQUOEUKR-UHFFFAOYSA-N	126.586	2.625	0	30	AFAC	
O=C1C[C@H](c2ccccc2)C12CCC2	700882642	GJKYQMCXBUIYIM-LLVKDONJSA-N	186.254	2.913	0	30	AFAC	
C1=C[C@@H](OCc2ccccc2)OCC1	22004145	GHVRWVGYTRQXAV-GFCCVEGCSA-N	190.242	2.506	0	30	AFAC	
CC=C=Cc1ccccc1	78095474	XTKAHDQLUKRHID-UHFFFAOYSA-N	130.190	2.875	0	30	AFAC	
COc1cc(Cl)nc2sccc12	95642508	CWQLOJLXMPRGAC-UHFFFAOYSA-N	199.662	2.958	0	30	AFAC	in-vitro
CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)C(=O)O	238226065	CABJEJMGHHBBPW-LAEOZQHASA-N	182.263	2.533	0	30	AFAC	
C/C=C/C(CC)CC	2564042	STHONQMAWQLWLX-QPJJXVBHSA-N	112.216	2.999	0	30	AFAC	
CCCCCCO[C@H](C)OCC	5820346	YJYLJPSYBMNHTG-SNVBAGLBSA-N	174.284	2.966	0	30	AFAC	endogenous,in-man
Cc1cc([C@H](N)C2CC2)ccc1F	20184787	QFYKJOSJBBLCAH-LLVKDONJSA-N	179.238	2.544	0	30	AFAC	in-vitro
C/C=C(\CC)[C@@H](C)C(=O)CC	137588130	RKUKVMWDOYEDAI-CBVZUMJXSA-N	154.253	2.958	0	30	AFAC	
CO[P@@]1(=O)OC(C)=CC1(C)C	2037938	KCKJPIBIGFUZAS-LLVKDONJSA-N	176.152	2.539	0	30	AFAC	
CC[C@H]1C=C[C@H](O)CCCC1	39059519	SHAAKVXKTYQRQY-NXEZZACHSA-N	154.253	2.504	0	30	AFAC	
Nc1ccc(C2CCCCC2)cn1	44120593	VYVVHWGTAHOZKD-UHFFFAOYSA-N	176.263	2.712	0	30	AFAC	
CC[C@@H](C)CCCC(C)=O	5922100	FYYTUZVGGBLDOP-MRVPVSSYSA-N	142.242	2.792	0	30	AFAC	
C=Cc1ccc(CCNC(C)C)cc1	33606484	WKEHOEOBHHJZPS-UHFFFAOYSA-N	189.302	2.870	0	30	AFAC	
CO[C@]1(C(C)C)SC1(C)C	39103750	XFLJSWCIXSNBIC-MRVPVSSYSA-N	160.282	2.511	0	30	AFAC	
CC[C@@]1(Cl)CC(C)(C)CC1=O	39128067	UCZQGVZELIAPGQ-SECBINFHSA-N	174.671	2.763	0	30	AFAC	
OC(=S)C/C=C\c1ccccc1	96331810	SEUYMUDVXBSSGT-DAXSKMNVSA-N	178.256	2.975	0	30	AFAC	
O=C(O)c1coc2ccc(Cl)cc12	82717325	ZNEQTIZDAMRKHW-UHFFFAOYSA-N	196.589	2.784	0	30	AFAC	in-vitro
C/C(=C\[C@@H]1C[C@H]2C=C[C@H]1C2)[C@H](C)O	111905316	LUAIZEQJXRXHQC-BLUUIWQNSA-N	178.275	2.526	0	30	AFAC	
Cc1ccc(-c2ncccc2N)s1	95942504	KEMMXGKLWOKEDF-UHFFFAOYSA-N	190.271	2.701	0	30	AFAC	in-vitro
O=C(O)[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3	238647929	HYCROSWBIRKCKY-QNDJDPKUSA-N	194.274	2.533	0	30	AFAC	
CCCC(=O)O[C@@H]1CCC[C@H]1C	39111876	QVOMPQNXNSNAGE-RKDXNWHRSA-N	170.252	2.518	0	30	AFAC	
Cc1c(C=O)[nH]c2c1Cc1ccccc1-2	45813807	DWFLFKMSGDOTLG-UHFFFAOYSA-N	197.237	2.707	0	30	AFAC	
c1ccc2c3[nH]occ-3cc2c1	45814124	GWVDJYZAHSZBPR-UHFFFAOYSA-N	157.172	2.866	0	30	AFAC	
COc1ccc2ncc(Cl)cc2c1	72338638	XLIDUPWUYJWYGP-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
c1ccc(CO[C@H]2CCCCO2)cc1	404174	DGBGIIPEHWOEQZ-LBPRGKRZSA-N	192.258	2.730	0	30	AFAC	
C[C@@H](O)C[C@H](C)CC(C)(C)C	17407520	FHQUDZUTAZYJRH-DTWKUNHWSA-N	158.285	2.830	0	30	AFAC	
c1ccc(NCc2ccsc2)nc1	33605199	FFWIYCMLEXESOW-UHFFFAOYSA-N	190.271	2.755	0	30	AFAC	
c1ccc([C@@H]2CCCS2)nc1	33606666	MCXIBJPBLIURRN-VIFPVBQESA-N	165.261	2.650	0	30	AFAC	
Oc1ccccc1Oc1ccncc1	37674570	LWGOXQVQMKMUAE-UHFFFAOYSA-N	187.198	2.580	0	30	AFAC	
Cc1ccc(-c2ccnc(C)n2)cc1	39121276	LQOQZWZDLZDOPU-UHFFFAOYSA-N	184.242	2.760	0	30	AFAC	
CC(C)N(C)Cc1cc(Cl)ccn1	86129434	MBOIUJRHHRJIRQ-UHFFFAOYSA-N	198.697	2.575	0	30	AFAC	in-vitro
Cc1cc(F)c(C(C)C)cc1N	232106264	STARZBGXXRZOGX-UHFFFAOYSA-N	167.227	2.840	0	30	AFAC	
CC(C)(C)COC(C)(C)C	114656511	QAROENULPPDYNI-UHFFFAOYSA-N	144.258	2.848	0	30	AFAC	
CCC[C@@H]1O[C@H](C)OC[C@@H]1CC	255967486	CPEQHADXYXIWJL-UTLUCORTSA-N	172.268	2.574	0	30	AFAC	
C[C@H]1Cc2c(Cl)cccc2[C@H]1N	41201929	PVGOMEMDQFBWCQ-WKEGUHRASA-N	181.666	2.532	0	30	AFAC	
CCCC[C@@H]1CC(=O)C12CCC2	2265385183	MTUULPVDDOYGQT-SECBINFHSA-N	166.264	2.936	0	30	AFAC	
COC(=N)Cc1ccc(C(C)C)cc1	71505842	CJABLIAVQIIJTM-UHFFFAOYSA-N	191.274	2.976	0	30	AFAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC=O	5369659	XEYZAKCJAFSLGZ-GMTAPVOTSA-N	184.279	2.620	0	30	AFAC	
C[C@H]1C[C@@H]1Nc1ccccc1	38233964	MIKDMZYQUWDYKN-WPRPVWTQSA-N	147.221	2.507	0	30	AFAC	in-vitro
CC(C)(C)CNCc1ccsc1	40492368	OPJFKZHTOOQSKP-UHFFFAOYSA-N	183.320	2.884	0	30	AFAC	
Cc1ccc([C@@H]2CC[C@H]2N)c(C)c1	87935211	NCTDAHSPXWJWFO-NWDGAFQWSA-N	175.275	2.508	0	30	AFAC	
C[C@@H](O)C[C@@H](C)c1ccccc1	33606742	LPZYYWRJFDZTJI-NXEZZACHSA-N	164.248	2.561	0	30	AFAC	
CC1=CC[C@H]([C@H](C)CC(=O)O)CC1	34064970	NQUREYWIIIRLGK-ZJUUUORDSA-N	182.263	2.844	0	30	AFAC	
CC(C)(C)[C@H](N)C1CCCCC1	37467002	FBFIDWJRFIMSLL-SNVBAGLBSA-N	169.312	2.940	0	30	AFAC	
C/C=C/CC/C=C/CSCCO	38647572	FEAIFWLZCMLWTH-BLWKUPHCSA-N	186.320	2.624	0	30	AFAC	
CCC[C@H](CC(C)C)C(=O)O	40452080	CYNQKJPFHUKKSF-MRVPVSSYSA-N	158.241	2.533	0	30	AFAC	
CC1(C)Cc2cc(S)ccc2O1	51755474	KVCLATURXVNARU-UHFFFAOYSA-N	180.272	2.689	0	30	AFAC	in-vitro
C[C@@H]1C[C@H]2C[C@H]1CC2(F)F	100045832	WKCLOOGHHHFEKH-VQVTYTSYSA-N	146.180	2.688	0	30	AFAC	
N#COc1ccc(C(F)(F)F)cc1	143529537	IUAYPQIYMWDTPZ-UHFFFAOYSA-N	187.120	2.565	0	30	AFAC	
CC(C)CCCCCOCCCN	5758454	WNESQTLZVOTCIL-UHFFFAOYSA-N	187.327	2.568	0	30	AFAC	
Cc1c(N)cccc1COC(C)(C)C	35649456	AGRRAFIZIRFXQL-UHFFFAOYSA-N	193.290	2.892	0	30	AFAC	in-vitro
CCCCC[C@@H](CC)OC=O	95618245	PPJCPDSDDKESKL-SECBINFHSA-N	158.241	2.518	0	30	AFAC	endogenous,in-man
CC(C)CC(=O)C(F)(Cl)Cl	1675404	HXZWIMOPPPOOHZ-UHFFFAOYSA-N	187.041	2.703	0	30	AFAC	
C[C@H](O)[C@H]1CCCC(C)(C)C1	6030235	BVUYQSFBRKUJNK-IUCAKERBSA-N	156.269	2.584	0	30	AFAC	
C/C=C/[C@H](C)C(=O)[C@H](C)/C=C/C	33841611	DITQTNSIFDBFCY-NISHSBGLSA-N	166.264	2.980	0	30	AFAC	
CCCOc1ccc(F)cc1	39088590	CMDUWQADJFGPAL-UHFFFAOYSA-N	154.184	2.615	0	30	AFAC	
N[C@H](c1c(F)cccc1F)C1CCC1	83121276	MRJISWWRFLHQCK-NSHDSACASA-N	197.228	2.765	0	30	AFAC	
O=C1CC[C@H](c2ccccc2F)C1	32007078	NAMVLGXNAYXYMG-QMMMGPOBSA-N	178.206	2.662	0	30	AFAC	
CCCCCSc1cc[n+]([O-])cc1	39117098	XOUPGTSTCBPUBI-UHFFFAOYSA-N	197.303	2.602	0	30	AFAC	
Cc1cc(C(=O)O)c2ccccc2c1	39243601	PZVPNPZJKFDQAV-UHFFFAOYSA-N	186.210	2.846	0	30	AFAC	
C[C@H]1Cc2ccccc2N[C@@H]1C	70651393	SLSDPKHJHDRZFN-DTWKUNHWSA-N	161.248	2.679	0	30	AFAC	
Fc1cc(F)cc(NC2CC2)c1	82710787	ZBSYWQFSAXGDBQ-UHFFFAOYSA-N	169.174	2.539	0	30	AFAC	
CC[C@H](OC(=O)O)[C@H]1C[C@H]2C=C[C@H]1C2	223651555	JWKUMOFHZXCDJL-XKNYDFJKSA-N	196.246	2.672	0	30	AFAC	
C1=CCC2(C1)CN[C@H]2c1ccccc1	328579358	CJYDNQIUMXIPAV-LBPRGKRZSA-N	185.270	2.667	0	30	AFAC	
CC(C)/C=C1/OC(=O)c2ccccc21	5358268	LYSNVWBBICAAMS-YRNVUSSQSA-N	188.226	2.854	0	30	AFAC	endogenous,in-man
Cc1c(Cl)ccnc1C(F)F	238474442	MDGXGMTVPNLQMS-UHFFFAOYSA-N	177.581	2.981	0	30	AFAC	
c1c2cc3[nH]c4cc3c1cc4C2	100248633	BFQTXYGEWUPVPK-UHFFFAOYSA-N	153.184	2.663	0	30	AFAC	
Oc1cccc(Oc2cccnc2)c1	88613714	QVWXYGODQAUYHG-UHFFFAOYSA-N	187.198	2.580	0	30	AFAC	in-vitro
CCOC(=O)C[C@H]1CCC[C@H](C)C1	202421857	NPNAIDJBODAJEX-UWVGGRQHSA-N	184.279	2.766	0	30	AFAC	
Cc1c[nH]c2cc(Cl)ncc12	520851888	YZWUMIJNINKDSI-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
OC1CC(c2ccc(Cl)cc2)C1	37461721	CTVLRDXCHXTXHT-UHFFFAOYSA-N	182.650	2.578	0	30	AFAC	
Sc1cccc2ncccc12	39207856	XAXWWYIMGUQNMY-UHFFFAOYSA-N	161.229	2.524	0	30	AFAC	
O=C(O)Cc1cccc2ccsc12	82891234	LXMVPQVMUHEPOF-UHFFFAOYSA-N	192.239	2.528	0	30	AFAC	
CSc1scc(C)c1C(C)=O	125036	OVMQBGWJZPONHM-UHFFFAOYSA-N	186.301	2.981	0	30	AFAC	
CCC/C=C/CO[C@@H](C)OCC	32219590	UMAFJFXCURZISP-JARNTUPDSA-N	172.268	2.742	0	30	AFAC	
CCCC[C@@H]1Oc2ccccc2C1=O	111898448	UTHLRNLZDFHZFF-NSHDSACASA-N	190.242	2.821	0	30	AFAC	
CNc1c(F)cccc1Cl	122106768	MCRLZMFURHIURO-UHFFFAOYSA-N	159.591	2.521	0	30	AFAC	
COC(=O)C[C@H](/C=C/Cl)C(C)C	238369344	DWOPHMCARVLZMG-ZJELKQJVSA-N	190.670	2.574	0	30	AFAC	
Nc1ccc2c(c1)oc1cc(N)ccc12	5933804	QQSBWCNELOEITJ-UHFFFAOYSA-N	198.225	2.750	0	30	AFAC	
C=CC(=O)NC(C)(C)CCCCC	34768437	GOTJWNGOKZRJPQ-UHFFFAOYSA-N	183.295	2.648	0	30	AFAC	
C1=C[C@H]2C[C@H]1[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21	100012264	XBFJAVXCNXDMBH-DCHHYWPUSA-N	160.260	2.855	0	30	AFAC	
CNc1ccc2oc(C(C)C)nc2c1	62796862	YOHYRCBANLZZSJ-UHFFFAOYSA-N	190.246	2.993	0	30	AFAC	in-vitro
OCc1nc(C2CCCCC2)cs1	61802253	XMQZBUQWPJCUCI-UHFFFAOYSA-N	197.303	2.683	0	30	AFAC	in-vitro
ClC1(Cl)[C@H]2C=CC=C[C@@H]21	100139114	CXTPCQJHFKBAPM-WDSKDSINSA-N	161.031	2.532	0	30	AFAC	
Cc1ccc(C(=O)O)c(C2CC2)c1	129561136	UXRCEBVNYDKBAC-UHFFFAOYSA-N	176.215	2.571	0	30	AFAC	
CCC/C=C/COC(=O)[C@H](C)CC	33838366	SXJKRFLZGRFPBD-QROSGCPLSA-N	184.279	2.932	0	30	AFAC	endogenous,in-man
CC(C)c1ccccc1[C@@H](C)N	39952082	UMZGHCKRXXENGB-SECBINFHSA-N	163.264	2.830	0	30	AFAC	
c1scc2c1O[C@H]1CCCC[C@H]1O2	71186780	TZDNJCPXSZYGHP-OCAPTIKFSA-N	196.271	2.831	0	30	AFAC	
C[C@H](N)c1ccc(C(C)(F)F)cc1	107281492	OMEOQPMJPXNVHG-ZETCQYMHSA-N	185.217	2.818	0	30	AFAC	
FC(F)[C@](F)(Cl)C(F)(F)F	113748387	SCDLWHGUKGDYQD-UWTATZPHSA-N	186.482	2.718	0	30	AFAC	
CC#CC(C)=C=C(C)C	143636001	YUKGHMGVSMIARU-UHFFFAOYSA-N	120.195	2.521	0	30	AFAC	
Oc1c(Cl)ccc2ncccc12	216624299	UBOQTLCUIPMASQ-UHFFFAOYSA-N	179.606	2.594	0	30	AFAC	
CCCCCCC1(C)OCCO1	1845496	HTSKVUFGMXXBAG-UHFFFAOYSA-N	172.268	2.720	0	30	AFAC	
CCSC(=S)SCC	2038698	NRQCYLXIKLRTQE-UHFFFAOYSA-N	166.336	2.778	0	30	AFAC	
CC(=O)Cc1ccc(Cl)cc1C	84447665	UCQIOVJPBRIIKJ-UHFFFAOYSA-N	182.650	2.780	0	30	AFAC	
CC(=S)N(C)c1cccs1	39038532	LSHALEHGMDBMGL-UHFFFAOYSA-N	171.290	2.532	0	30	AFAC	
C[C@@H]1C=Cc2ccccc2C1	96328096	RDYNVYUYKKQXNU-SECBINFHSA-N	144.217	2.892	0	30	AFAC	
CCC(O)(CC)CC(C)C	1622073	RMBUNHOAKTUXTC-UHFFFAOYSA-N	144.258	2.584	0	30	AFAC	
CC/C=C(/C)CC	1699397	FHHSSXNRVNXTBG-SREVYHEPSA-N	98.189	2.753	0	30	AFAC	
CC[C@@H]1C[C@@H](C(C)=O)C1(C)C	1996265	XNOFWVNVNSRMKB-BDAKNGLRSA-N	154.253	2.648	0	30	AFAC	
FC(F)Oc1cccc(Cl)c1	41200636	QOQNKRKFHRLJOA-UHFFFAOYSA-N	178.565	2.941	0	30	AFAC	
Nc1ccc(-c2cnco2)c(Cl)c1	84324886	MBHSRHIIPVLVGI-UHFFFAOYSA-N	194.621	2.577	0	30	AFAC	
CC[C@@H]1C[C@]1(N)c1ccc(Cl)cc1	86202221	FCGRPVQZGCPWAA-LDYMZIIASA-N	195.693	2.924	0	30	AFAC	in-vitro
CNc1ccccc1OC(C)C	32006349	CQHFCDRPDIYPOL-UHFFFAOYSA-N	165.236	2.516	0	30	AFAC	
CC[C@H](C)c1csc(C)n1	134962228	WUZNATZWZNKWBO-LURJTMIESA-N	155.266	2.965	0	30	AFAC	
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@H]3OC(C)C	256543377	BDGOOZACDNYWTE-WTPMCQDGSA-N	180.291	2.846	0	30	AFAC	
CCCc1ccccc1OC	2579397	RQUBLQRVLBWBLZ-UHFFFAOYSA-N	150.221	2.648	0	30	AFAC	
C1=C(c2ccccc2)CCN(C2CC2)C1	6096031	MKRFCRDQIWFSRP-UHFFFAOYSA-N	199.297	2.938	0	30	AFAC	
CC(=O)[C@@H]1CCc2c1[nH]c1ccccc21	39112679	ZWYIZHYMDKEMAC-VIFPVBQESA-N	199.253	2.787	0	30	AFAC	
FC(F)(F)Sc1ccccn1	82143660	CZHXAJUGVVDTNH-UHFFFAOYSA-N	179.166	2.694	0	30	AFAC	in-vitro
Cc1cc(NC(C)(C)C)ccc1N	35277876	ULVRELZPFVMUOG-UHFFFAOYSA-N	178.279	2.788	0	30	AFAC	
C=C1C=CNc2ccccc21	39051502	ZBSARQBOJOXXST-UHFFFAOYSA-N	143.189	2.639	0	30	AFAC	
CC(=O)C1=CCC(C)=C(C)C1	39069653	CHILERGRBKQBMP-UHFFFAOYSA-N	150.221	2.632	0	30	AFAC	
C[C@H](OC=O)[C@H]1CCCC(C)(C)C1	2559070	NFASPEPDTMCBEN-UWVGGRQHSA-N	184.279	2.764	0	30	AFAC	
CC(C)C[C@@H]1CCCCC1=O	5759844	UHXYDASYYVBDHP-VIFPVBQESA-N	154.253	2.792	0	30	AFAC	
Clc1cnc(C2CC2)nc1Cl	140841987	GWEYNHGYEHXDLF-UHFFFAOYSA-N	189.045	2.661	0	30	AFAC	
CC[C@H](N)c1ccc(C)c(F)c1	37396352	HIHAUZOLSWSRRN-JTQLQIEISA-N	167.227	2.544	0	30	AFAC	in-vitro
CC(C)=C1CCC(C)(OC=O)CC1	5158456	GGXHOOFNOCFIKQ-UHFFFAOYSA-N	182.263	2.829	0	30	AFAC	
Cc1ccc(CCC(C)(C)N)cc1	49805411	LBORMSBJBMJKEQ-UHFFFAOYSA-N	177.291	2.665	0	30	AFAC	
Cc1ccc2c(c1Cl)CCN2	95935591	UGAVPOYPEZYPDX-UHFFFAOYSA-N	167.639	2.616	0	30	AFAC	
Cc1ccc(C[Si](C)(C)C)nc1	196210064	XOKPUNKRLBYSPN-UHFFFAOYSA-N	179.339	2.810	0	30	AFAC	
CCc1nc(CC)c(CC)nc1CC	3649945	OEDVLMOQTFMJCV-UHFFFAOYSA-N	192.306	2.726	0	30	AFAC	
Cc1nsc2ccccc12	5765067	DAEGDNYLKMKZRG-UHFFFAOYSA-N	149.218	2.605	0	30	AFAC	
CCCC[C@@H](NO)c1ccccc1	8700237	NZAFEZYPQXJNKN-LLVKDONJSA-N	179.263	2.897	0	30	AFAC	
CCN[C@@H](C)Cc1ccc(F)cc1F	50886099	UMTJQTYXDACVPM-QMMMGPOBSA-N	199.244	2.505	0	30	AFAC	
C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](CN)(C3)C2	104373701	GPYYBGAAAREIRT-WNGYAQOMSA-N	193.334	2.942	0	30	AFAC	
Cc1cc(C2CC2)ccc1C=O	307069752	DETLGDIFJJOKBD-UHFFFAOYSA-N	160.216	2.685	0	30	AFAC	
Cc1cccc([C@H]2C[C@H](C)CN2)c1C	3705190	QJOZKQSWXCGQEX-TVQRCGJNSA-N	189.302	2.974	0	30	AFAC	
CC(=O)N(C1=CC=CC1)C1=CC=CC1	39126013	PWOLKFZLTOSTBD-UHFFFAOYSA-N	187.242	2.523	0	30	AFAC	
CC(C)(C)c1cc(Cl)no1	212084596	WCPFUBDCGNHGNE-UHFFFAOYSA-N	159.616	2.626	0	30	AFAC	
CCC[C@@H](C)CC[C@@H](C)N	1843698	JHLSRARFRAZKEV-RKDXNWHRSA-N	143.274	2.550	0	30	AFAC	
C[C@@H]1CCCN1c1ccccc1	21995191	QVVAILSOPPPFHW-SNVBAGLBSA-N	161.248	2.675	0	30	AFAC	
CO[C@@H]1CCC[C@@H]2CCCC[C@@H]21	32173948	LZESBWDFXQPYMX-GARJFASQSA-N	168.280	2.992	0	30	AFAC	
CCCCOC(=O)CC(C)(C)C	33608743	GXSOWLLSDPRKOM-UHFFFAOYSA-N	172.268	2.766	0	30	AFAC	
CC1(C)CCC2(CC1)C[C@H]2C(=O)O	70654647	MPXSCGKMFUSDIO-QMMMGPOBSA-N	182.263	2.678	0	30	AFAC	
[C-]#[N+]c1ccc(C)cc1	95697890	RNQKOGLJJFVNRD-UHFFFAOYSA-N	117.151	2.546	0	30	AFAC	
FC(F)=C/C=C(/F)Cl	199888184	HHVFKXOGZHRSDU-HNQUOIGGSA-N	142.507	2.817	0	30	AFAC	
CC/C=C/CCCCC(=O)OC	33841999	IAXJWKAHMIYBRY-SNAWJCMRSA-N	170.252	2.686	0	30	AFAC	
CCC1(c2ccc(C(=O)O)cc2)CC1	725345117	GRPJDKDAJXUNHB-UHFFFAOYSA-N	190.242	2.826	0	30	AFAC	
CC(C)=CCC[C@@H](C)[C@@H](C)CO	6036276	FDEBVYXMAXZAIP-MNOVXSKESA-N	170.296	2.997	0	30	AFAC	
CCOC(=N)CC1=CCCC1	100243731	FBBWHHYTBOIHDZ-UHFFFAOYSA-N	153.225	2.501	0	30	AFAC	
Cc1ccc2c(c1Cl)CCC2=O	104508050	NHUWOJBPVSXNNX-UHFFFAOYSA-N	180.634	2.777	0	30	AFAC	
c1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1	238854652	ORRDHOXURKUQRK-CLLJXQQHSA-N	187.286	2.685	0	30	AFAC	
NCC1(C(F)(F)F)CCCCCC1	307159164	JBCJUNGZYQTPQR-UHFFFAOYSA-N	195.228	2.848	0	30	AFAC	
CCCCC/C=C/OC(C)=O	5820036	JMFFUDMJDZXYCT-BQYQJAHWSA-N	156.225	2.644	0	30	AFAC	
CCCCCCO[C@@H](C)OCC	5820341	YJYLJPSYBMNHTG-JTQLQIEISA-N	174.284	2.966	0	30	AFAC	endogenous,in-man
CC(=O)OC[C@@H]1CC[C@H]2C[C@@H]1C2(C)C	5166162	UWHRPSXEBAXLDR-DCAQKATOSA-N	196.290	2.622	0	30	AFAC	
Nc1ccc2oc(C(F)F)cc2c1	213037219	YONBUJKKUQNMDI-UHFFFAOYSA-N	183.157	2.953	0	30	AFAC	
C[C@@H]1OC[C@H]([C@H](C)c2ccccc2)O1	238428187	UJOYYIGQEPKOBI-CKYFFXLPSA-N	192.258	2.552	0	30	AFAC	
Cc1ncccc1CC(C)C	39051887	OENODJPDTAXGNG-UHFFFAOYSA-N	149.237	2.589	0	30	AFAC	
CC1([C@H]2C(=O)N2C(C)(C)C)CCCC1	96328418	SBDNIFAJEHKNGS-CGCSKFHYSA-N	195.306	2.576	0	30	AFAC	
Cc1cccc(S)c1Cl	115457469	STTATAFZCQSICP-UHFFFAOYSA-N	158.653	2.937	0	30	AFAC	
c1cnc2c(c1)CCCCCC2	5162123	ZCXXDEJQLTXXJL-UHFFFAOYSA-N	161.248	2.741	0	30	AFAC	
CC[C@H](C)OCO[C@H](C)CC	31622598	YJBUXLCNFNPNEB-DTORHVGOSA-N	160.257	2.574	0	30	AFAC	
CN(C)C12CCC(C)(CC1)CC2	39082435	AJJTZSNIIYLOAG-UHFFFAOYSA-N	167.296	2.661	0	30	AFAC	
Cc1ccnc2c(Cl)ccnc12	229633904	XABZGVZBFFYKPQ-UHFFFAOYSA-N	178.622	2.592	0	30	AFAC	
CCCC(=O)O[C@@H]1CCCC[C@H]1C	32218908	HCOITROLBWKDTC-NXEZZACHSA-N	184.279	2.908	0	30	AFAC	
COCCCC[C@@H](N)c1ccccc1	37754130	CNIPSAFWDYGSJU-GFCCVEGCSA-N	193.290	2.503	0	30	AFAC	in-vitro
N[C@@H](CCC1CCC1)c1cccnc1	398641310	ADZAEQRIUWIVMM-LBPRGKRZSA-N	190.290	2.662	0	30	AFAC	
Cc1cccc2c1N=C[C@@H]2C	725378708	KOERJXVKMFDUMR-QMMMGPOBSA-N	145.205	2.814	0	30	AFAC	
CO[C@@H]1CC[C@@H]2CCCC[C@H]2C1	1222699423	VAZPVBLNVHSTHM-GARJFASQSA-N	168.280	2.992	0	30	AFAC	
C[C@@H](C[C@@H](C)O)c1ccccc1	33606746	LPZYYWRJFDZTJI-VHSXEESVSA-N	164.248	2.561	0	30	AFAC	
CC1=C2CC[C@H](C)C[C@H]2OCC1	38645827	GXAYAOBBVDEENR-GZMMTYOYSA-N	166.264	2.912	0	30	AFAC	
COc1ccc(OC)c(CC(C)C)c1	78760949	OBRGZCMAJSEXJM-UHFFFAOYSA-N	194.274	2.902	0	30	AFAC	
CC[C@H](O)c1ccccc1Cl	404139	UBOFXBQTRQSKMY-VIFPVBQESA-N	170.639	2.783	0	30	AFAC	
CCN(CC)[C@H]1C[C@H]2CC[C@@H]1C2	87492701	ZXDMHDXIMSCHBZ-AXFHLTTASA-N	167.296	2.517	0	30	AFAC	
CC(=O)c1cc(C(C)(C)C)ccn1	34425054	MICFULKXEILLAF-UHFFFAOYSA-N	177.247	2.582	0	30	AFAC	
CC(C)[C@H]1CCCCCC1=O	34454596	NABXJCRMBVOBFI-SECBINFHSA-N	154.253	2.792	0	30	AFAC	
COc1cccc(Cl)c1S	238373949	XGAPXPGCASAKFH-UHFFFAOYSA-N	174.652	2.637	0	30	AFAC	
OC1(c2ccc(F)cc2)CCCC1	37462764	WVMOAUHUHMPWGH-UHFFFAOYSA-N	180.222	2.587	0	30	AFAC	
CC1=NN(c2ccccc2)C(=S)C1	138220590	ZIKFJVRIGOIMKR-UHFFFAOYSA-N	190.271	2.600	0	30	AFAC	
CC[C@H](C)c1coc(C=O)c1	39062183	RLOGANLHEDRMSE-ZETCQYMHSA-N	152.193	2.606	0	30	AFAC	
CC[C@H]1CC=CCC1	78062272	CFOHRCNONSEVOJ-QMMMGPOBSA-N	110.200	2.753	0	30	AFAC	in-vitro
CC(C)C1=CC[C@@H](C)C(=O)C1	31357316	RIGRXRHXNMJXHD-MRVPVSSYSA-N	152.237	2.568	0	30	AFAC	
CC(C)N(N=O)c1ccccc1	39190845	HCGKUYAZCYTQCY-UHFFFAOYSA-N	164.208	2.583	0	30	AFAC	
CCOCc1ccc(C)cc1	39274838	FIDCVOWDKPLFMW-UHFFFAOYSA-N	150.221	2.532	0	30	AFAC	
Clc1ccc(CNC2CCC2)cc1	22007713	FFQPTSKQNZIDCJ-UHFFFAOYSA-N	195.693	2.982	0	30	AFAC	
CC(F)(F)C(=O)c1ccccc1	34567302	LBHQLBHEQJJNQL-UHFFFAOYSA-N	170.158	2.525	0	30	AFAC	
CC[C@H](C)OCO[C@@H](C)CC	2036045	YJBUXLCNFNPNEB-IUCAKERBSA-N	160.257	2.574	0	30	AFAC	
CN(C)[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	100112319	XUDICDUSDBRTAJ-CKYFFXLPSA-N	181.323	2.763	0	30	AFAC	
CC(C)=C[C@](C)(N)c1ccc(F)cc1	701840775	QMUOOQPDJCMNTN-LBPRGKRZSA-N	193.265	2.966	0	30	AFAC	
CN1CCCC[C@H]1c1ccccc1	5084910	BWKXKKCHHWEDFS-LBPRGKRZSA-N	175.275	2.843	0	30	AFAC	
O=C(O)/C=C(\c1ccccc1)C1CC1	103915609	DPWCLFBGHCDKJW-DHZHZOJOSA-N	188.226	2.565	0	30	AFAC	
C1=C2CC(=C1)c1cc3[nH]cnc3cc12	100056709	JBYBOTHKIAAKRE-UHFFFAOYSA-N	180.210	2.747	0	30	AFAC	
C[C@@H](N)c1ccc(C(F)(F)F)s1	82895388	LGPHUAZLZMPEML-SCSAIBSYSA-N	195.209	2.787	0	30	AFAC	
CCCCc1ncsc1C	5831820	FOBITDGBIATDTQ-UHFFFAOYSA-N	155.266	2.794	0	30	AFAC	endogenous,in-man
CC(C)=CCC[C@]1(C)CC[C@@H](O)O1	34477622	XMUFJLLRDCVSDT-WDEREUQCSA-N	184.279	2.620	0	30	AFAC	
CC(=O)OC/C=C(\C)CC(C)(C)C	38611968	YMBDREVCDCFLPE-RMKNXTFCSA-N	184.279	2.932	0	30	AFAC	
Cc1csc2ccc(N)cc12	95629868	OQGHIIIOEJLEDE-UHFFFAOYSA-N	163.245	2.792	0	30	AFAC	
OCCc1cc(Cl)sc1Cl	238682145	GYBCUQZJSWZMFP-UHFFFAOYSA-N	197.086	2.590	0	30	AFAC	
C[C@@H]1CN[C@H](c2ccc(F)cc2F)C1	3705068	PMIXUDDRXQHOCM-CPCISQLKSA-N	197.228	2.635	0	30	AFAC	
CCC1(CC)CCCNCC1	96034637	HXPJBAVMNKVDLR-UHFFFAOYSA-N	155.285	2.566	0	30	AFAC	in-vitro
C=Cc1ccc2cc[nH]c2c1	91301594	MDAMSCNARAPEIQ-UHFFFAOYSA-N	143.189	2.811	0	30	AFAC	
CCCNc1ccc2[nH]ccc2c1	20132740	AYWVKWAUNCEYFE-UHFFFAOYSA-N	174.247	2.990	0	30	AFAC	
CC(C)(O)C1(C)CCCCC1	78419184	DQSDYNZBPQDQMI-UHFFFAOYSA-N	156.269	2.728	0	30	AFAC	
c1ccc2c(c1)NCCC21CC1	95347539	ZFHFVUIJOYMULN-UHFFFAOYSA-N	159.232	2.534	0	30	AFAC	
Fc1cc(C(F)(F)F)c(Cl)cn1	306911970	LTBJELZAIFTMSB-UHFFFAOYSA-N	199.534	2.893	0	30	AFAC	
C[Si]1(C)CCC[Si]1(C)C	195765721	NOSNOGYQYFENBN-UHFFFAOYSA-N	158.393	2.885	0	30	AFAC	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H](C)C(C)=C[C@@H]12	267326193	HRIIZDLPCYHPGW-ZRFFIENRSA-N	192.302	2.870	0	30	AFAC	
O=C1CCCC12CCCCC2	32225088	FPVZWDQWFCGSFY-UHFFFAOYSA-N	152.237	2.690	0	30	AFAC	in-vitro
O[C@H](C(F)=C(F)F)c1ccccc1	34534384	NMOVVCHJYUDXTN-QMMMGPOBSA-N	188.148	2.798	0	30	AFAC	
COc1ccc2[nH]cc(SC)c2c1	78194382	KCPXSLVIKMPPHN-UHFFFAOYSA-N	193.271	2.898	0	30	AFAC	
C1=COc2c(ccc3scnc23)C1	96329014	OSVCMYPBTANZMG-UHFFFAOYSA-N	189.239	2.745	0	30	AFAC	
CC/C=C/c1cccc(O)c1	45672816	NQDIPEZLIPEBNC-HWKANZROSA-N	148.205	2.815	0	30	AFAC	
CC(C)(C)c1cccc2c1CCN2	98192587	MQZPFJJIUUVDLC-UHFFFAOYSA-N	175.275	2.952	0	30	AFAC	
CC[C@H](C)OC(=O)C1CCCCC1	5925000	ZCNBPOAOAOYPLJ-VIFPVBQESA-N	184.279	2.908	0	30	AFAC	
CC1(C)CCCC[C@@H]1CCCO	114139994	VTXNIJORMSFQCL-SNVBAGLBSA-N	170.296	2.975	0	30	AFAC	
C1=COc2c(ccc3ncsc23)C1	201364810	AQQFIMSIKQCHRZ-UHFFFAOYSA-N	189.239	2.745	0	30	AFAC	
CCCCCCC1OCCCO1	4410275	DZTPGFWGNFJQFG-UHFFFAOYSA-N	172.268	2.720	0	30	AFAC	
O=C(O)c1cc(Cl)cc2c1CCC2	108307529	XGOCRYYAMJSEEG-UHFFFAOYSA-N	196.633	2.527	0	30	AFAC	
CC(C)(C)OCCOC(C)(C)C	5353732	KWGJJEBPCVMBIG-UHFFFAOYSA-N	174.284	2.617	0	30	AFAC	
CC(=O)OC[C@@H]1[C@H](C)CC[C@H](C)[C@H]1C	31352088	YHSAULCEFFMJLK-BTQIBKBOSA-N	198.306	2.868	0	30	AFAC	
CCCCCCNC(=S)SC	34767367	MEWRCLWSTWTYMK-UHFFFAOYSA-N	191.365	2.804	0	30	AFAC	
Cc1c(CN)sc2ccccc12	82870058	NAAULBFSKFRTTH-UHFFFAOYSA-N	177.272	2.668	0	30	AFAC	
Clc1nc(C2CCCC2)ns1	83645909	SINDNRPPDYMWLB-UHFFFAOYSA-N	188.683	2.849	0	30	AFAC	
CC(C)[C@@H]1OC(C)(C)OCC1(C)C	5761416	WVYKHQRCBWWGFK-VIFPVBQESA-N	186.295	2.820	0	30	AFAC	
C[C@]1(c2ccccc2)CCC(=O)C1	34179656	RGOAWKBPBSKZML-LBPRGKRZSA-N	174.243	2.697	0	30	AFAC	in-vitro
CC(C)c1ccc(N)c(F)c1	39103220	UHLWQRYLMMKFRU-UHFFFAOYSA-N	153.200	2.531	0	30	AFAC	
CC[C@@H](C)c1ccccc1CO	113651306	VOHVVQCVGUIASS-SECBINFHSA-N	164.248	2.692	0	30	AFAC	
FC(F)[C@@](F)(Cl)C(F)(F)F	113748384	SCDLWHGUKGDYQD-REOHCLBHSA-N	186.482	2.718	0	30	AFAC	
CO[C@@]1(C(C)C)SC1(C)C	39103751	XFLJSWCIXSNBIC-QMMMGPOBSA-N	160.282	2.511	0	30	AFAC	
CC1=CC[C@H]2CC=C[C@@H]2C1	111354753	QUUPYIWVLBJWNG-NXEZZACHSA-N	134.222	2.919	0	30	AFAC	
Cc1cc(F)nc2c(F)cccc12	238539277	HCRZYKOEAWVNRE-UHFFFAOYSA-N	179.169	2.821	0	30	AFAC	
CO[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	32182718	VAZPVBLNVHSTHM-HBNTYKKESA-N	168.280	2.992	0	30	AFAC	
COCCCC[C@H](N)c1ccccc1	37754129	CNIPSAFWDYGSJU-LBPRGKRZSA-N	193.290	2.503	0	30	AFAC	in-vitro
CC1=C[C@@H]2[C@H](CC1)C2(C)C	59586951	IBVJWOMJGCHRRW-DTWKUNHWSA-N	136.238	2.999	0	30	AFAC	biogenic,in-man
Cc1cc(F)ccc1[C@H]1CCCN1	72201511	NYXFCKRWEIIQPB-LLVKDONJSA-N	179.238	2.559	0	30	AFAC	
c1cc2c3ccc(s3)n2c1	100230587	HQFZYJIRDYBCDB-UHFFFAOYSA-N	147.202	2.592	0	30	AFAC	
CC(C)c1ccc2c(c1)CCN2	19948019	LCIJJWUQMXUQQI-UHFFFAOYSA-N	161.248	2.778	0	30	AFAC	
CC[C@H](C)Cc1ncc(C)nc1C	32146123	QCYKDMGIICAOSJ-QMMMGPOBSA-N	178.279	2.682	0	30	AFAC	
CC1CCC([C@H]2CCCCN2)CC1	33608787	JBVLZTOPFKHUJA-HTAVTVPLSA-N	181.323	2.955	0	30	AFAC	
C[C@@]1(Cc2ccccc2F)CCCN1	85698106	DBODQUNEQJUGIJ-LBPRGKRZSA-N	193.265	2.510	0	30	AFAC	
CC(C)C[C@@H]1C[C@H](C)CCO1	6030938	LETLQGKRPMMKKC-NXEZZACHSA-N	156.269	2.848	0	30	AFAC	
c1cc2c(ccc3scnc32)[nH]1	45237847	UANGBHLCLORANU-UHFFFAOYSA-N	174.228	2.778	0	30	AFAC	
CCCCCC#CBr	136123716	AIPBFVQVQASOGX-UHFFFAOYSA-N	175.069	2.923	0	30	AFAC	
CCCC[C@H](CC)CCO	5822063	VRZRVMXNGMZLDB-VIFPVBQESA-N	144.258	2.585	0	30	AFAC	
CCCCCc1ncc(C)nc1C	15120899	JHECZRZZPVHFGJ-UHFFFAOYSA-N	178.279	2.826	0	30	AFAC	
CC1(C)[C@H]2CC[C@]1(C)[C@@](C)(O)C2	2038672	LFYXNXGVLGKVCJ-LSJOCFKGSA-N	168.280	2.584	0	30	AFAC	endogenous,in-man
C=Cc1cc(C)c(O)c(C)c1	39249232	HUBRTTPKTLCKLZ-UHFFFAOYSA-N	148.205	2.652	0	30	AFAC	
CC(C)(C)c1cnc(S)s1	70559630	AQSMZEXHHYEHHT-UHFFFAOYSA-N	173.306	2.729	0	30	AFAC	in-vitro
CC(=O)c1ccc2ccccc2c1N	82175526	YRTUCZUPMWNTNY-UHFFFAOYSA-N	185.226	2.625	0	30	AFAC	
O=C(O)CC1CCCCCCC1	20260022	SFVSLWJGURQFMC-UHFFFAOYSA-N	170.252	2.822	0	30	AFAC	
C=CC[C@H](C)OC(=O)c1ccccc1	32165727	QLQPHDBTEQSJKE-JTQLQIEISA-N	190.242	2.808	0	30	AFAC	
CC[C@H]1CCC[C@@H](CC)C1=O	139958827	CATGMLRVPMQRJQ-DTORHVGOSA-N	154.253	2.792	0	30	AFAC	
FC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2265340008	SVIIPBADUQGZCF-MGPGSJOLSA-N	154.228	2.781	0	30	AFAC	
C/C=C(\C)C(=O)OCCCCC	5512754	XJWDRSSGOHXOLQ-WEVVVXLNSA-N	170.252	2.686	0	30	AFAC	
CCCc1c(OC)cccc1OC	32162435	FWIVQKGKHLKKCW-UHFFFAOYSA-N	180.247	2.656	0	30	AFAC	
CCC1(C(=O)O)CCCCCC1	83779087	OEWCRHJFTRBYNG-UHFFFAOYSA-N	170.252	2.822	0	30	AFAC	
CCOC(/C=C/C(C)C)OCC	22003385	CHFRHBQKSZSKSU-BQYQJAHWSA-N	172.268	2.598	0	30	AFAC	
CC(C)C[C@H]1C[C@@H](C)CCO1	6037613	LETLQGKRPMMKKC-UWVGGRQHSA-N	156.269	2.848	0	30	AFAC	
N[C@H](CC(F)(F)F)c1ccsc1	78677302	LLBIWSVARQOCCY-ZCFIWIBFSA-N	195.209	2.700	0	30	AFAC	
N[C@H](CF)c1cccc2ccccc12	20285906	BKSFMRCTZMLCGE-GFCCVEGCSA-N	189.233	2.809	0	30	AFAC	
C=C[C@@H](C)CCOC(=O)/C(C)=C\C	38635908	JJUUVGROFZPNOE-WPVMNKCKSA-N	182.263	2.708	0	30	AFAC	
C[C@H](c1ccc(F)cc1)[C@@H](C)C(=O)O	74242323	PJHOABNDOPVMNW-JGVFFNPUSA-N	196.221	2.650	0	30	AFAC	
CCOC(=O)C[C@@H]1CCC[C@@H](C)C1	202421883	NPNAIDJBODAJEX-NXEZZACHSA-N	184.279	2.766	0	30	AFAC	
CCCOC(=O)[C@H](C)c1ccccc1	135887236	UTCZKUBBYSOMTC-SNVBAGLBSA-N	192.258	2.743	0	30	AFAC	
CSc1cncc2ccccc12	15781140	LJJYUBRSIWDHPJ-UHFFFAOYSA-N	175.256	2.957	0	30	AFAC	
C[C@H](CCCc1ccccc1)C(=O)O	39650965	ASZIHXOIQJBLRA-SNVBAGLBSA-N	192.258	2.730	0	30	AFAC	in-vitro
CC[C@@H]1NCCc2cc(F)c(F)cc21	83621497	JOZKZLOAWZMSPD-NSHDSACASA-N	197.228	2.562	0	30	AFAC	
Cc1cc(NC2(C)CC2)ccc1N	228829577	MYHMZWOWZIKTKU-UHFFFAOYSA-N	176.263	2.542	0	30	AFAC	
C=CC(=O)OC[C@H](C)CCCCC	5820831	IJGPXKDCRJMTQS-SNVBAGLBSA-N	184.279	2.932	0	30	AFAC	
CCC[C@H](C)N[C@H](C)CCC	5837983	ZZJKGVPMLGIOTF-AOOOYVTPSA-N	157.301	2.953	0	30	AFAC	
CN(C)N1CCC2(CCCCC2)CC1	31622977	MEWKNYJSPTXOET-UHFFFAOYSA-N	196.338	2.509	0	30	AFAC	
CC(=O)[C@H]1[C@H](C)CC=CC1(C)C	39071906	XTGNEGKUZLEJRU-PSASIEDQSA-N	166.264	2.814	0	30	AFAC	
S=c1cccccc1S	32192082	VVYHXYNXOVETQH-UHFFFAOYSA-N	154.259	2.705	0	30	AFAC	
O[C@H]1CCCC=Cc2ccccc21	33844821	RKRVWZSVUILQDD-LBPRGKRZSA-N	174.243	2.917	0	30	AFAC	
ONc1cc(Cl)cc(Cl)c1	139096369	LBFDAACXWGTMIX-UHFFFAOYSA-N	178.018	2.795	0	30	AFAC	
C1CCC(OC2CCCC2)C1	2024034	BOTLEXFFFSMRLQ-UHFFFAOYSA-N	154.253	2.888	0	30	AFAC	
CCCCCC[C@@H](CC)CO	5512379	HTRVTKUOKQWGMO-SNVBAGLBSA-N	158.285	2.975	0	30	AFAC	in-vitro
CC1=C[C@@H](OC=O)[C@H](C(C)C)CC1	5767617	DGUJSWWZSWEZCR-WDEREUQCSA-N	182.263	2.540	0	30	AFAC	
CP(C)(=O)Cc1ccccc1	39641857	XROMZTPZKHMHRY-UHFFFAOYSA-N	168.176	2.809	0	30	AFAC	
Cc1ccc2c(c1)[C@@H]1C[C@H]1CN2	258532689	NMUHMYKCKRANLD-DTWKUNHWSA-N	159.232	2.524	0	30	AFAC	
CC(C)CCCCC1OCCO1	5757934	PSXNQFWHCRYRHT-UHFFFAOYSA-N	172.268	2.576	0	30	AFAC	
CN1CCC[C@@H]1c1cncc(Cl)c1	26159655	OEYGFNDZWDFDLU-SNVBAGLBSA-N	196.681	2.502	0	30	AFAC	
CC(C)=CCC[C@@]1(C)CC[C@@H](O)O1	34477623	XMUFJLLRDCVSDT-QWRGUYRKSA-N	184.279	2.620	0	30	AFAC	
CC[C@@H](OC(=O)O)[C@H]1C[C@H]2C=C[C@H]1C2	223651604	JWKUMOFHZXCDJL-AATLWQCWSA-N	196.246	2.672	0	30	AFAC	
CSc1cc(-c2cccs2)n[nH]1	79638	LLFJWOAMSXUIIU-UHFFFAOYSA-N	196.300	2.860	0	30	AFAC	
CCCC(=O)OCC[C@@H](C)CC	33607751	GZWUADMYQBNKGP-VIFPVBQESA-N	172.268	2.766	0	30	AFAC	
CC[C@H]1CCC[C@H](CN)CC1	83435159	BULMHLAKIFLSLT-UWVGGRQHSA-N	155.285	2.552	0	30	AFAC	
CCN(CC)[C@H]1CCC[C@@H](C)C1	96341581	MBQIBVUQWGJDCJ-MNOVXSKESA-N	169.312	2.907	0	30	AFAC	
CC(=O)[C@@H]1C(C)=C1C(C)(C)C	39069901	RUHAATKCKWUNIX-QMMMGPOBSA-N	152.237	2.568	0	30	AFAC	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C[C@H]1C)C2(C)C	256081571	UWKSAKQUWSBZEJ-APHKKCJPSA-N	196.290	2.620	0	30	AFAC	
Fc1ccc(C(F)(F)F)s1	709651622	HKTVDJYARAKHNR-UHFFFAOYSA-N	170.130	2.906	0	30	AFAC	
CCNC(=O)[C@@H](CC(C)C)[C@@H](C)CC	33506907	QVCDGEQFSCTPBS-QWRGUYRKSA-N	199.338	2.831	0	30	AFAC	
Fc1ccsc1Br	34364473	CEGNDKAALPVWLG-UHFFFAOYSA-N	181.029	2.650	0	30	AFAC	
Nc1ccc2scnc2c1Cl	45237354	LWYUPWQOLUAKND-UHFFFAOYSA-N	184.651	2.532	0	30	AFAC	
CCC(=O)O[C@@H]1CC[C@H]2CCC[C@H]21	256081181	BTWFKGTZSZVEEX-OPRDCNLKSA-N	182.263	2.518	0	30	AFAC	
CC[C@@H](C)C[C@@H](C)CCCO	33605478	JOWDWXPTKVUHBV-ZJUUUORDSA-N	158.285	2.831	0	30	AFAC	
CC(C)[C@H]1CN1c1ccccc1	39103780	VFOHDFQPEPEWKE-JHJMLUEUSA-N	161.248	2.531	0	30	AFAC	
O=C(C1CCCCC1)C1CCC1	83120285	GEDPELRWZGAMNG-UHFFFAOYSA-N	166.264	2.936	0	30	AFAC	
c1ccc(CO[C@@H]2CCCCO2)cc1	404175	DGBGIIPEHWOEQZ-GFCCVEGCSA-N	192.258	2.730	0	30	AFAC	
CC(=O)OCC[C@H]1CC=C(C)C1(C)C	1850904	HBRWKAJTMKFEQR-LLVKDONJSA-N	196.290	2.932	0	30	AFAC	endogenous,in-man
CCCC(=O)OCC[C@H](C)CC	33607753	GZWUADMYQBNKGP-SECBINFHSA-N	172.268	2.766	0	30	AFAC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3[C@]1(C)O2	267328920	PALRMMBVTSAXSM-HGWFIAQESA-N	178.275	2.600	0	30	AFAC	
CCc1cccc2ncccc12	39214249	SPOFSSIBSPLKSQ-UHFFFAOYSA-N	157.216	2.797	0	30	AFAC	
Fc1cc(F)cc([C@H]2CCCCN2)c1	41208965	SDDKKMYWKCKZGJ-LLVKDONJSA-N	197.228	2.779	0	30	AFAC	
O=C(O)c1coc(-c2ccsc2)c1	306458743	CWLPWAMXFCNXFY-UHFFFAOYSA-N	194.211	2.706	0	30	AFAC	
Cc1c(Cl)cc(Cl)nc1C=O	2265385601	OUHOZFXRBKNFEK-UHFFFAOYSA-N	190.029	2.509	0	30	AFAC	
CC(=O)[C@@H]1[C@@H](C)CC=CC1(C)C	39071904	XTGNEGKUZLEJRU-WPRPVWTQSA-N	166.264	2.814	0	30	AFAC	
Sc1ccnc(Cl)c1Cl	307329412	WYVPVNXMXYQNSP-UHFFFAOYSA-N	180.059	2.677	0	30	AFAC	
Cc1nc2c(C(C)C)cccc2[nH]1	45074651	CIIJRIOZLWEWJW-UHFFFAOYSA-N	174.247	2.995	0	30	AFAC	
CCC(CC)(CC)c1cnccn1	45814442	GHSZLGMVMIEXGW-UHFFFAOYSA-N	178.279	2.944	0	30	AFAC	
CC(=O)[C@H]1[C@H](C)C=CCC1(C)C	6030601	WLTIDHLMFJRJHE-PSASIEDQSA-N	166.264	2.814	0	30	AFAC	
CCCCC1(C(=O)O)CCCC1	54632492	DXOURNRBIQESQZ-UHFFFAOYSA-N	170.252	2.822	0	30	AFAC	
C1=C2CC(=C1)n1c(nc3ccccc31)N2	95923105	SIXBDPANPRAZMT-UHFFFAOYSA-N	195.225	2.590	0	30	AFAC	
CC1(C)CC[C@H](N)Cc2ccccc21	757175621	RHTUOWILDUZGFS-NSHDSACASA-N	189.302	2.628	0	30	AFAC	
CN(C(=O)OC(C)(C)C)C1CCCC1	82609296	HYTWIEIIVMAMHW-UHFFFAOYSA-N	199.294	2.796	0	30	AFAC	
Cc1cc(O)cc(C(F)F)c1	238476389	LIZNSQLUZCWQAX-UHFFFAOYSA-N	158.147	2.638	0	30	AFAC	
CC(=O)C(C)(C)Cc1ccccc1	5196306	UBNAVIPKORDBNB-UHFFFAOYSA-N	176.259	2.844	0	30	AFAC	
CC(C)CC(=O)Sc1ccccn1	39116760	QBCAXARDGCBUST-UHFFFAOYSA-N	195.287	2.746	0	30	AFAC	
CN1C(=S)Cc2ccc(Cl)cc21	38672608	JEXOQFIGJMQONR-UHFFFAOYSA-N	197.690	2.660	0	30	AFAC	in-vitro
CC(=O)c1ccc(F)c(C)c1C	307202732	CVADAQTYQMSQDX-UHFFFAOYSA-N	166.195	2.645	0	30	AFAC	
Cc1ccnc2cc(F)ccc12	39088910	ITOHSZXAKKBTMJ-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
O=C(OC1CCCCC1)c1ccc[nH]1	45802930	CXJGILGNNLYKBI-UHFFFAOYSA-N	193.246	2.504	0	30	AFAC	
OC1(c2ccccc2Cl)CCC1	85754314	ZKSOQJLNLAFEDR-UHFFFAOYSA-N	182.650	2.712	0	30	AFAC	in-vitro
CCCCCC1=N[C@H](C)CN=C1C	33951736	WGZOVGGCHYCMNG-SECBINFHSA-N	180.295	2.871	0	30	AFAC	
CCCC(=O)O[C@H]1CCC[C@@H]1C	39111875	QVOMPQNXNSNAGE-IUCAKERBSA-N	170.252	2.518	0	30	AFAC	
COC1(OC)C[C@]2(C)CC[C@H]1C2(C)C	96330716	FACDIMBUGYPIJY-ONGXEEELSA-N	198.306	2.822	0	30	AFAC	
Nc1ccc2oc(Cl)cc2c1	108286891	YQFVUFINVMRUCF-UHFFFAOYSA-N	167.595	2.668	0	30	AFAC	
Nc1c(O)cccc1-c1ccccc1	34214059	AVJWZOLSWBETCM-UHFFFAOYSA-N	185.226	2.641	0	30	AFAC	
Cc1ccc([C@@H]2CCNC[C@H]2C)cc1	85424824	ROWIRYBJGZUMLB-DGCLKSJQSA-N	189.302	2.708	0	30	AFAC	
C=Cc1ccc(F)cc1C	64219830	KEZDVVCDQRDBDN-UHFFFAOYSA-N	136.169	2.777	0	30	AFAC	
C[C@H](N)[C@@H]1CCC[C@@H]1c1ccccc1	221381810	PWPUDWPPMMGLEP-WCFLWFBJSA-N	189.302	2.918	0	30	AFAC	
CSC(=S)N(C)c1ccccc1	136288614	DAFDBQCIBPFTCW-UHFFFAOYSA-N	197.328	2.771	0	30	AFAC	
CC/C=C\CCOC(=O)C(C)(C)C	38636364	JGXBXELJDMGEAB-SREVYHEPSA-N	184.279	2.932	0	30	AFAC	
C[C@@H]1CC[C@H](Oc2ccc(O)cc2)C1	39112199	IMCAYXFRKBPIOH-SKDRFNHKSA-N	192.258	2.960	0	30	AFAC	
CCOC(=O)[C@H](C)CC(C)(C)C	137280301	VRMZGUKRQVZNCO-MRVPVSSYSA-N	172.268	2.622	0	30	AFAC	
O[C@H]1C[C@H]2C[C@H]1C[C@H]2c1ccccc1	307219861	OMPMFVKJXHMNPB-VOAKCMCISA-N	188.270	2.561	0	30	AFAC	
C[C@@H](CO)C[C@@H](C)c1ccccc1	33610602	SXGYZCMGVZKIPJ-GHMZBOCLSA-N	178.275	2.809	0	30	AFAC	
CCCC[C@H](CC)CCNC(C)=O	39126019	ZYELAMDRQDHCGO-NSHDSACASA-N	185.311	2.729	0	30	AFAC	
CC(C)NCCc1ccc(F)cc1F	53302354	KYPJBNCSSWGHBV-UHFFFAOYSA-N	199.244	2.505	0	30	AFAC	
Cc1nc2c(o1)CCc1ccccc1-2	584625913	BFNYXDVYHXMLSU-UHFFFAOYSA-N	185.226	2.749	0	30	AFAC	
C[C@H]1CCN=C(c2ccccc2)S1	1679551	ZCSGQUKVHWZQJP-VIFPVBQESA-N	191.299	2.959	0	30	AFAC	
CN1CCCC[C@@H]1c1ccccc1	1870199	BWKXKKCHHWEDFS-GFCCVEGCSA-N	175.275	2.843	0	30	AFAC	
CC(C)CC(=O)O[C@H]1C=CCCC1	33506605	VTPOVJAZJFDVMX-JTQLQIEISA-N	182.263	2.684	0	30	AFAC	
COc1cccc(SCC(C)C)n1	39117120	HXQFKPXMMJBQSS-UHFFFAOYSA-N	197.303	2.838	0	30	AFAC	
N[C@@H]1C[C@H]2CCCc3cccc1c32	82617994	HUZDSOAKGQNGOR-MWLCHTKSSA-N	173.259	2.510	0	30	AFAC	in-vitro
CC[C@@H](C)c1cscc1C(=O)O	96378672	VGOYAUJYFFDNGN-ZCFIWIBFSA-N	184.260	2.960	0	30	AFAC	
N[C@@H]1CCCc2c(Cl)cc(F)cc21	104507942	GZQXDQBJQARTAR-SNVBAGLBSA-N	199.656	2.815	0	30	AFAC	
COC(=O)c1cc(C)c2occc2c1	114908886	SBWIALYOGAYQJX-UHFFFAOYSA-N	190.198	2.528	0	30	AFAC	
C1C[C@@H]2[C@@H]3C[C@@H](C[C@]34CCCO4)[C@H]2C1	299803330	JDJZAKLOMAHING-FPYNETTCSA-N	192.302	2.992	0	30	AFAC	
CCSc1ccccc1F	39088691	GIEDMWZXKVVXLA-UHFFFAOYSA-N	156.225	2.938	0	30	AFAC	
Clc1ncccc1-c1ccccn1	39477156	NDHPSUWETNBNEZ-UHFFFAOYSA-N	190.633	2.797	0	30	AFAC	
C[C@H](CO)C[C@@H](C)c1ccccc1	33610603	SXGYZCMGVZKIPJ-WDEREUQCSA-N	178.275	2.809	0	30	AFAC	
CC(C)C[C@H]1CCCCC1=O	5760069	UHXYDASYYVBDHP-SECBINFHSA-N	154.253	2.792	0	30	AFAC	
Cc1ccc([C@@H]2CC[C@@H]2N)c(C)c1	87935209	NCTDAHSPXWJWFO-RYUDHWBXSA-N	175.275	2.508	0	30	AFAC	
O=C(O)c1c(Cl)csc1Cl	82088792	XTOUOEZOPXVPSF-UHFFFAOYSA-N	197.042	2.753	0	30	AFAC	
N[C@@H](CC1CC1)c1ccc(Cl)cn1	82703866	JFNLGORXZSAXCK-VIFPVBQESA-N	196.681	2.535	0	30	AFAC	
C(C[C@H]1C[C@H]2CC[C@H]1C2)NC1CC1	101267435	XFYFUEVXXCHEAM-DCAQKATOSA-N	179.307	2.565	0	30	AFAC	
CCC[C@@H](CC)CCC(=O)O	2578865	RCVXVULZIOSNEI-MRVPVSSYSA-N	158.241	2.678	0	30	AFAC	
O=C(Cc1cccc(Cl)c1)C1CC1	32009106	QTMRXMWRDKJQEX-UHFFFAOYSA-N	194.661	2.862	0	30	AFAC	
C=Cc1cccc(CC)c1	95876290	XHUZSRRCICJJCN-UHFFFAOYSA-N	132.206	2.892	0	30	AFAC	
Oc1cccc(CC(F)(F)F)c1F	1250030002	GXNPQEOKJUZMCU-UHFFFAOYSA-N	194.127	2.636	0	30	AFAC	
C1CCC2(CC1)CNC1(CCCC1)O2	39112518	IGHSKULBYXXLGR-UHFFFAOYSA-N	195.306	2.579	0	30	AFAC	
CC(C)CC[C@@H]1CC[C@@H](N)C1	70741159	NUIXRVVHCBLESE-NXEZZACHSA-N	155.285	2.550	0	30	AFAC	
C[C@@H]1NCCc2cc(Cl)ccc21	83660685	MPXZXQCXHQSKAT-ZETCQYMHSA-N	181.666	2.547	0	30	AFAC	
CNc1c[nH]c2ccc(C)cc12	104393293	IAHHNAQGUYLDNC-UHFFFAOYSA-N	160.220	2.518	0	30	AFAC	
CC(C)(C)N(N=O)C1CCCC1	39111844	YBCLSWWJRNSJKC-UHFFFAOYSA-N	170.256	2.711	0	30	AFAC	
O=C1C[C@@H]2CCCCC[C@@H]2C1	39244495	JUCWGQDAFCFNEP-DTORHVGOSA-N	152.237	2.546	0	30	AFAC	
C[C@@H](N)c1ccc(C2CC2)cc1	52886443	ZALZLSQMLQNUNA-MRVPVSSYSA-N	161.248	2.584	0	30	AFAC	in-vitro
C[C@]12CCC[C@](C)(CC1)C2OC=O	34121838	WDZYJGQARPJWOY-FGWVZKOKSA-N	182.263	2.518	0	30	AFAC	
C[C@@H]1Cc2c(Cl)cccc2[C@H]1N	41201926	PVGOMEMDQFBWCQ-LDWIPMOCSA-N	181.666	2.532	0	30	AFAC	
CC(C)[C@@H]1CCCC(=O)CC1	82159759	UXKHYNGZHNLMJD-SECBINFHSA-N	154.253	2.792	0	30	AFAC	in-vitro
N[C@H]1C[C@H](c2ccccc2Cl)C1	238855706	SSRHWVLCHOELCJ-ZKCHVHJHSA-N	181.666	2.545	0	30	AFAC	
CC(C)[C@H](N)[C@@H]1C[C@H]1c1ccccc1	251322980	MQCSXKTVXVJWAC-XQQFMLRXSA-N	189.302	2.773	0	30	AFAC	
Cc1nccc2[nH]cc(Cl)c12	44713086	SRTKITHZGUAEOE-UHFFFAOYSA-N	166.611	2.525	0	30	AFAC	
Fc1cc(F)c2c(c1)CCCC2	59143319	GTZDKKUFYHTVDV-UHFFFAOYSA-N	168.186	2.844	0	30	AFAC	
COC(=O)C1(C)CCCCCCC1	32215377	LZARHMCTVLOAJJ-UHFFFAOYSA-N	184.279	2.910	0	30	AFAC	
CC1=C[C@@]23C=CC=CC2=CN=C3C=C1	55167635	ZJZZHUIUACAILK-ZDUSSCGKSA-N	181.238	2.953	0	30	AFAC	
O=C(O)OC[C@H]1CCC=CCCC1	98090129	MJJFUQUHNZMLNS-VIFPVBQESA-N	184.235	2.818	0	30	AFAC	
C1C[C@@H]2[C@H]3C[C@@H]([C@@H]2C1)[C@@]1(CCCO1)C3	140197158	JDJZAKLOMAHING-CKIKVBCHSA-N	192.302	2.992	0	30	AFAC	
CC(=O)[C@H](C)C(=O)[C@H](C)CC=C(C)C	33637417	UQFBGHSPOHCDIM-ZJUUUORDSA-N	196.290	2.773	0	30	AFAC	
C[C@H]1CCc2nc(Cl)sc2C1	47845028	GIAGDCRNCPWTFX-YFKPBYRVSA-N	187.695	2.921	0	30	AFAC	
CC(C)[C@H]1CCCC(=O)CC1	82159761	UXKHYNGZHNLMJD-VIFPVBQESA-N	154.253	2.792	0	30	AFAC	in-vitro
CC1(C)/C(=C\CC(=O)O)[C@H]2CC[C@H]1C2	100371700	XHNSYOXYPPCXBR-KWXWZAANSA-N	194.274	2.844	0	30	AFAC	
Nc1cccc(/C=C/C(F)(F)F)c1	306528633	BQFIOMLWMDHUFY-SNAWJCMRSA-N	187.164	2.844	0	30	AFAC	
O[C@@H](C(F)=C(F)F)c1ccccc1	34534385	NMOVVCHJYUDXTN-MRVPVSSYSA-N	188.148	2.798	0	30	AFAC	
CC(=O)c1ccc(-c2ccc[nH]2)cc1	213197570	JHIGGEVXSYRAIE-UHFFFAOYSA-N	185.226	2.884	0	30	AFAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CC(=O)O	256081497	QJZWXXJNTXTQNZ-XHNCKOQMSA-N	182.263	2.533	0	30	AFAC	
CO/C=C(/C)c1ccccc1	33650195	ULUXLULNGFEVHJ-HJWRWDBZSA-N	148.205	2.694	0	30	AFAC	
O[C@@H](CC(F)(F)F)c1ccccc1	34426368	FGQDXXGWOGKGBU-QMMMGPOBSA-N	190.164	2.672	0	30	AFAC	in-vitro
Clc1cccc(OC2CCC2)n1	82460691	AVAWGCJARZESGD-UHFFFAOYSA-N	183.638	2.666	0	30	AFAC	
CCOc1c[nH]c2cc(OC)ccc12	197515274	DBYMFYZUSNSMKO-UHFFFAOYSA-N	191.230	2.575	0	30	AFAC	in-vitro
CCSCc1ccccc1O	2382699	QZBBPVLBIUUYRH-UHFFFAOYSA-N	168.261	2.645	0	30	AFAC	in-vitro
CCC1(c2ccc(N)cc2)CC1	201855714	UITQJRDFMPJPEV-UHFFFAOYSA-N	161.248	2.710	0	30	AFAC	
COc1ccccc1[C@@H]1CCC(=O)C1	32008206	MOUCCUJQVSNBQT-SECBINFHSA-N	190.242	2.532	0	30	AFAC	
C1=C\O/C=C\CCCC/1	33841491	BNQYPHLTPSOQKH-SFECMWDFSA-N	124.183	2.604	0	30	AFAC	
CC[C@@H]1CNc2cccc(Cl)c2O1	62522396	ITEJHFNAMVPAFK-SSDOTTSWSA-N	197.665	2.923	0	30	AFAC	in-vitro
C[C@@H](CP)CC(C)(C)C	111491375	WKUJXKQEUURINH-SSDOTTSWSA-N	146.214	2.934	0	30	AFAC	
CCCCOC(=O)C(CC)CC	5513975	YARHPYLJZOUSGU-UHFFFAOYSA-N	172.268	2.766	0	30	AFAC	
C[C@@H]1C[C@H](C2CCCCC2)CN1	70586550	ISJSWPCHDCEPCA-KOLCDFICSA-N	167.296	2.565	0	30	AFAC	
CCc1cccc2cc(C=O)cnc12	74281577	MAQSJFSXSKNUMF-UHFFFAOYSA-N	185.226	2.610	0	30	AFAC	
CC[C@H](N)c1cccc2cc[nH]c12	104400832	LHJFCVYKUCCCSZ-JTQLQIEISA-N	174.247	2.578	0	30	AFAC	
c1c[nH]c(-c2ccc3occc3c2)n1	140528760	NFGMQBFAKHHLEB-UHFFFAOYSA-N	184.198	2.823	0	30	AFAC	
FC1(F)CCC(NCC2CC2)CC1	306627817	JCRRGCUAAVNQAV-UHFFFAOYSA-N	189.249	2.564	0	30	AFAC	
OC/C=C/c1ccc2ccccc2c1	39168655	UYJPHUXBZDSIGR-ONEGZZNKSA-N	184.238	2.845	0	30	AFAC	
CCOC(=O)[C@@H]1[C@H](CC(C)C)C1(C)C	32217717	JMFHXKLCDSCLTQ-UWVGGRQHSA-N	198.306	2.868	0	30	AFAC	
CCOC(=O)CC1CCC(C)CC1	34500378	IOJBKMOCKWBVJQ-UHFFFAOYSA-N	184.279	2.766	0	30	AFAC	
CCCCC[C@@H](CC)CO	5820849	QNJAZNNWHWYOEO-SECBINFHSA-N	144.258	2.585	0	30	AFAC	
C[C@H](C/C=C/c1ccccc1)C(=O)O	34627492	AYLATPXLSNWXGA-NAZIUFLLSA-N	190.242	2.811	0	30	AFAC	
CO/C=C/c1nc2ccccc2s1	205071576	XYQRYANXDGQSPN-VOTSOKGWSA-N	191.255	2.913	0	30	AFAC	
C1=C[C@H]2C[C@H]1[C@H]1[C@H]3CC[C@@H](C3)[C@H]21	306564836	XBFJAVXCNXDMBH-ZNSCXOEOSA-N	160.260	2.855	0	30	AFAC	
C[C@H](O)[C@@H]1CCCC(C)(C)C1	6021148	BVUYQSFBRKUJNK-DTWKUNHWSA-N	156.269	2.584	0	30	AFAC	
CO[P@@](=O)(c1ccccc1)C(C)C	21998554	MIEHXSUWVVIQNM-CYBMUJFWSA-N	198.202	2.645	0	30	AFAC	
O=C1C[C@H](c2ccccc2)C12CC2	2265385436	XVCZVGLRNNFDBF-SNVBAGLBSA-N	172.227	2.523	0	30	AFAC	
CNC1(Cc2ccccc2)CCCC1	3621197	ZFAGGXZFXYOEDA-UHFFFAOYSA-N	189.302	2.761	0	30	AFAC	in-vitro
CCC(CC)C(=O)N1CCC[C@@H](C)C1	5454551	ATKGFHZEGBGJPR-SNVBAGLBSA-N	197.322	2.681	0	30	AFAC	
CCCCCC1CC(=O)C1	36455640	IQSXQSIYYPWANK-UHFFFAOYSA-N	140.226	2.546	0	30	AFAC	
c1ccc([C@H]2NCC23CCC3)cc1	238856508	WBXZRRVBGSPLKV-LLVKDONJSA-N	173.259	2.501	0	30	AFAC	in-vitro
Cc1cccc2nc3c(nc12)CCCC3	153839	WIAPTWKGYKQWRB-UHFFFAOYSA-N	198.269	2.817	0	30	AFAC	
CC(C)=C1CCCC1	59923707	RIYRLXGSAJWZRO-UHFFFAOYSA-N	110.200	2.897	0	30	AFAC	
Cc1c(Cl)cc(F)c(N)c1F	88611802	LDVPVNGNTABHRV-UHFFFAOYSA-N	177.581	2.509	0	30	AFAC	in-vitro
C[C@@]12CC[C@H]3[C@@H](CCC[C@@]3(C)[C@@H]1O)C2	238790294	WDSGBNZSINBPCJ-IEECTRCBSA-N	194.318	2.974	0	30	AFAC	
C[C@@H]1CC=C(C(C)(C)O)CC1	5751856	HMXMWOXFKFLOGK-MRVPVSSYSA-N	154.253	2.504	0	30	AFAC	
C=CSC(C)(C)C	5353850	QBBBUPLGCPJGMC-UHFFFAOYSA-N	116.229	2.662	0	30	AFAC	
Cc1cc(C)c2c(c1)C(=O)CCS2	20437147	BRNGNWTZZNSGAK-UHFFFAOYSA-N	192.283	2.982	0	30	AFAC	
C[C@H]1CCNc2ccc(F)cc21	82403460	TXVCAORLDQKDKN-ZETCQYMHSA-N	165.211	2.745	0	30	AFAC	
C[C@H]1C[C@H]2C[C@H]1CC2(F)F	307245707	WKCLOOGHHHFEKH-ACZMJKKPSA-N	146.180	2.688	0	30	AFAC	
CC(=O)OC1=C(C)CCC[C@H]1C	32153692	KYCWEGRYYVNZLT-SSDOTTSWSA-N	168.236	2.644	0	30	AFAC	
Cc1ccc(N)cc1OCC1CCC1	83837877	GFMPEXKRNQFDMD-UHFFFAOYSA-N	191.274	2.756	0	30	AFAC	
C1=CCCC=C=CCCC=1	111338707	ADAQQPDXZURMQF-UHFFFAOYSA-N	132.206	2.983	0	30	AFAC	
C[CH][CH]CCCC	114101073	OTTZHAVKAVGASB-UHFFFAOYSA-N	98.189	2.605	0	30	AFAC	
CCCC[C@H](C)CC(C)=O	5821997	YLMJOCWAOWDKBL-QMMMGPOBSA-N	142.242	2.792	0	30	AFAC	
CC[C@@](C)(O)/C=C\CC(C)C	17633293	DWBBJBOPPLCNKD-BJPMOSCESA-N	156.269	2.750	0	30	AFAC	
CC(=O)[C@H]1C(C)=C1C(C)(C)C	39069902	RUHAATKCKWUNIX-MRVPVSSYSA-N	152.237	2.568	0	30	AFAC	
CC(C)[C@@]1(C)O[C@@H](C)CS1	39103755	ZJRIRHNYIJKQAS-YUMQZZPRSA-N	160.282	2.511	0	30	AFAC	
Nc1c(Cl)cccc1-c1cc[nH]c1	3647526	VLWKKIHFPGKVHZ-UHFFFAOYSA-N	192.649	2.917	0	30	AFAC	in-vitro
C=CC(=O)OCC(C)(C)CCCC	5510268	ZDEMXHSNWUJBIV-UHFFFAOYSA-N	184.279	2.932	0	30	AFAC	
CCCCCCc1cnccn1	5820648	LZQRFVUKPVNFJO-UHFFFAOYSA-N	164.252	2.599	0	30	AFAC	
CC[C@@H](C)COC(=O)C=C(C)C	5922165	CEVOEEDUEYZGMY-SECBINFHSA-N	170.252	2.542	0	30	AFAC	endogenous,in-man
CC[C@@H](OC(C)=O)C1CCCCC1	5925532	NGDJXKQCYPJVCL-LLVKDONJSA-N	184.279	2.908	0	30	AFAC	
C=CC[C@@](C)(O)CC=C(C)C	17474350	FNBCHYAGOWENJX-SNVBAGLBSA-N	154.253	2.670	0	30	AFAC	
C[C@H]1CCNc2cc(F)ccc21	82403462	ZBWAMAZHUGEYAT-ZETCQYMHSA-N	165.211	2.745	0	30	AFAC	
C/C(=C\[C@@H]1C[C@H]2C=C[C@H]1C2)[C@@H](C)O	111905320	LUAIZEQJXRXHQC-LZKQLZBQSA-N	178.275	2.526	0	30	AFAC	
CSCCC(=O)C1CCCCC1	69984207	IRJKZYMCWKRRPF-UHFFFAOYSA-N	186.320	2.889	0	30	AFAC	
C[C@H]1S[C@@H](C)N2CCC[C@H]2S1	206173271	OJEOXDLLIADRBL-BIIVOSGPSA-N	189.349	2.580	0	30	AFAC	
O=C1c2ccccc2NC12CCCC2	32303149	KSVFQCQYLJVRRK-UHFFFAOYSA-N	187.242	2.608	0	30	AFAC	
C[C@H](c1ccccc1S)N(C)C	33943363	VJMIMNPPYKERKN-MRVPVSSYSA-N	181.304	2.598	0	30	AFAC	
Cc1cc(C)c2c(n1)C[C@@H](C)CC2	39111378	YZNFGGPPQRELTQ-QMMMGPOBSA-N	175.275	2.823	0	30	AFAC	
CC(=O)[C@H]1CCc2c1[nH]c1ccccc21	39112680	ZWYIZHYMDKEMAC-SECBINFHSA-N	199.253	2.787	0	30	AFAC	
COC(C)(CCC=C(C)C)OC	5158673	GCBQWUQBDZJZLB-UHFFFAOYSA-N	172.268	2.742	0	30	AFAC	
Cc1cccc(-c2ccc(CO)cn2)c1	39927630	MBHAPTLMXSFBBY-UHFFFAOYSA-N	199.253	2.549	0	30	AFAC	
Cc1ccc2c(c1)SCCC2=O	82397705	RQKPWCBIBIMKRP-UHFFFAOYSA-N	178.256	2.674	0	30	AFAC	
CCN(CC(C)C)C(C)(C)C	2564786	PRLPOYQXHQUODC-UHFFFAOYSA-N	157.301	2.763	0	30	AFAC	
CC[C@@H](C)OC(=O)C1CCCCC1	5922338	ZCNBPOAOAOYPLJ-SECBINFHSA-N	184.279	2.908	0	30	AFAC	
CC(C)c1cc(C=O)cs1	39062648	MMFHDBOQHRKGJG-UHFFFAOYSA-N	154.234	2.684	0	30	AFAC	
C1=C2CCCC[C@@H](C1)C2	96328293	NCQNMEMRZWQKGX-VIFPVBQESA-N	122.211	2.897	0	30	AFAC	
C[C@H]1C[C@@](C)(c2ccccc2)CO1	6038030	GPMLJOOQCIHFET-CMPLNLGQSA-N	176.259	2.753	0	30	AFAC	endogenous,in-man
CC(C)c1ccc(CCCO)cc1	19729349	QGQOZOALQRBMDP-UHFFFAOYSA-N	178.275	2.735	0	30	AFAC	
CC(C)c1ccc([C@H]2CCNC2)cc1	19785207	IJSSFALYJPSPMS-ZDUSSCGKSA-N	189.302	2.887	0	30	AFAC	
Nc1ccccc1SC1CC1	20495221	HEIUZKJIJPUNAF-UHFFFAOYSA-N	165.261	2.523	0	30	AFAC	
CCCC[C@@H](CC)CON=O	5821833	DAQIQPHKWNXNKB-MRVPVSSYSA-N	159.229	2.901	0	30	AFAC	
CC/C=C\CCO[C@@H](CC)OC	38652357	LDUYDLGCMTVIIO-GFVADAIESA-N	172.268	2.742	0	30	AFAC	
N[C@H]1C[C@H]2CCCc3cccc1c32	82617995	HUZDSOAKGQNGOR-KOLCDFICSA-N	173.259	2.510	0	30	AFAC	in-vitro
CCCCCC1=NC[C@@H](C)N=C1C	33951721	GWJHFKSBVJBUAR-SECBINFHSA-N	180.295	2.871	0	30	AFAC	
O=C(O)c1c(Cl)ccc2ccoc12	95935942	BPHNVHYYTFDGHU-UHFFFAOYSA-N	196.589	2.784	0	30	AFAC	
C[C@H](O)[C@@H]1CCC[C@H]2CCCC[C@H]21	256081517	RWNIDCZYUGZZQU-WHOHXGKFSA-N	182.307	2.974	0	30	AFAC	
O=C1c2ccccc2CC12CCC2	38265870	JALMCDIFOWIFCH-UHFFFAOYSA-N	172.227	2.596	0	30	AFAC	
C[C@@H](C1CCCCC1)[C@@H](C)C(=O)O	74282854	HXSPVOMVPFFKNL-RKDXNWHRSA-N	184.279	2.924	0	30	AFAC	
CCC(=O)[C@@H](C)Cc1ccccc1	34638690	DTLXHCFHRITUHW-JTQLQIEISA-N	176.259	2.844	0	30	AFAC	
COc1nccc2c(C)cccc12	39089837	SZSWAEYLSLBDDR-UHFFFAOYSA-N	173.215	2.552	0	30	AFAC	
c1cnc2c(c1)c1oc1c1oc21	96347798	ZLGRMYNIIXTZGJ-UHFFFAOYSA-N	157.128	2.603	0	30	AFAC	
C=C=CC1(OC)CCCCC1	205002214	URIKQIWUCPWAGX-UHFFFAOYSA-N	152.237	2.677	0	30	AFAC	
CC[C@H](C)c1cccc(N)c1	1843572	KXTQLJHNRFFXNH-QMMMGPOBSA-N	149.237	2.782	0	30	AFAC	
c1ccc2c(c1)nc1ccsn12	95923164	WQEPWALOCSQVAQ-UHFFFAOYSA-N	174.228	2.549	0	30	AFAC	
Cc1cc(S)c(C)c(C)c1O	34723084	YNTNDVQUUYCQRA-UHFFFAOYSA-N	168.261	2.606	0	30	AFAC	
CC=C=Cc1cccc(C=O)c1	39063257	CKPNDMNKPGPAIJ-UHFFFAOYSA-N	158.200	2.687	0	30	AFAC	
Cc1ccc2cc(O)cnc2c1C	84122432	AKOPIVCVOREJBG-UHFFFAOYSA-N	173.215	2.557	0	30	AFAC	
CC(=O)OC/C=C(/C)c1ccccc1	5179013	NVIVTRAAPVVZKY-NTMALXAHSA-N	190.242	2.653	0	30	AFAC	
C[C@H](O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	6021152	KEBJPGDSNHGJFB-NNYUYHANSA-N	182.307	2.974	0	30	AFAC	
CC(C)(C)[C@H]1CCCC2(C1)OCCO2	38614345	NPSDJGXZMLTNLN-JTQLQIEISA-N	198.306	2.966	0	30	AFAC	
O=C1C[C@H]2CCCCC[C@@H]2C1	39244497	JUCWGQDAFCFNEP-RKDXNWHRSA-N	152.237	2.546	0	30	AFAC	
C[C@H](N)C1(c2ccc(Cl)cc2)CC1	84358970	FSOSCNUICYUIRO-QMMMGPOBSA-N	195.693	2.719	0	30	AFAC	
CC(=O)O/C=C(/C)c1ccccc1	5132243	CLCGEEANBAUENX-HJWRWDBZSA-N	176.215	2.611	0	30	AFAC	
CCCC[C@@H](C)CC(C)=O	5821676	YLMJOCWAOWDKBL-MRVPVSSYSA-N	142.242	2.792	0	30	AFAC	
C[C@@H]1[C@H]2C=C[C@@H](C2)N1Cc1ccccc1	137698271	UODCZKFJFLNXBN-XBFCOCLRSA-N	199.297	2.835	0	30	AFAC	
COc1ccc(C)c2ncccc12	147098561	DQQBHRQAWSHSQD-UHFFFAOYSA-N	173.215	2.552	0	30	AFAC	
CCOC(=O)C[C@H]1CCC[C@@H](C)C1	202421904	NPNAIDJBODAJEX-ZJUUUORDSA-N	184.279	2.766	0	30	AFAC	
Cc1nccc2ccc(F)cc12	238492621	RSBVQWWSVZHYHO-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
CCOC(=O)n1ccc2ccccc21	1574329	OEXNQFWEJRSZBW-UHFFFAOYSA-N	189.214	2.646	0	30	AFAC	
N[C@@H](c1c(F)cccc1F)C1CCC1	83121275	MRJISWWRFLHQCK-LLVKDONJSA-N	197.228	2.765	0	30	AFAC	
CC[C@]1(CC(C)C)CCCN1	85698820	IBMDDFLQZDSEQU-SNVBAGLBSA-N	155.285	2.565	0	30	AFAC	
CC[C@@H](C)C[C@H](C)CCCO	33605482	JOWDWXPTKVUHBV-NXEZZACHSA-N	158.285	2.831	0	30	AFAC	
Fc1ccc2ccncc2c1F	39088222	RKFHCLHWWUXRGG-UHFFFAOYSA-N	165.142	2.513	0	30	AFAC	
CC[C@H](C)Sc1cccc(OC)n1	39117118	VZZMEXGGNQWYDZ-QMMMGPOBSA-N	197.303	2.981	0	30	AFAC	
Cc1cccc(C[Si](C)(C)C)n1	195939359	VVHHEAUZPMJUST-UHFFFAOYSA-N	179.339	2.810	0	30	AFAC	
C[C@H](O)c1cc(F)c(F)cc1Cl	213656602	SFAOCTOJGNBPEU-BYPYZUCNSA-N	192.592	2.672	0	30	AFAC	
CC(=S)Nc1ccccc1C	6491459	ZCXXWFGENUVISX-UHFFFAOYSA-N	165.261	2.754	0	30	AFAC	
CCCC(=O)O[C@H]1CCC[C@H]1C	39111877	QVOMPQNXNSNAGE-BDAKNGLRSA-N	170.252	2.518	0	30	AFAC	
C[C@@H]1C[C@@]2(C(=O)O)CC[C@H]1C2(C)C	267329010	PLGBYUBNOCATOP-SOCHQFKDSA-N	182.263	2.533	0	30	AFAC	
COC(=O)OC1CCCCCCC1	5997181	MCNKZOMTVSVVSJ-UHFFFAOYSA-N	186.251	2.882	0	30	AFAC	
CCC/C=C/[C@H](O)CCCC	38636539	QPGJFUFFQCNPOR-TTZKWOQHSA-N	156.269	2.894	0	30	AFAC	
COc1ccc2c(c1)C(C)(C)CC2=O	39201084	VQJNJGBSRXLRSA-UHFFFAOYSA-N	190.242	2.559	0	30	AFAC	in-vitro
C[C@@H]1Cc2cc(Cl)ccc2N1	71484192	LFMPGQVKFLTDCT-ZCFIWIBFSA-N	167.639	2.697	0	30	AFAC	in-vitro
C[C@@H]1C[C@H]1c1ccc(F)cc1	95923899	ANZUFFHVZZRJEZ-GMSGAONNSA-N	150.196	2.949	0	30	AFAC	
Clc1cc(C2CCOCC2)ccn1	96135221	NCVUPBKBOAZBQX-UHFFFAOYSA-N	197.665	2.629	0	30	AFAC	
Fc1cccc(Cl)c1[C@@H]1CCCN1	19272503	ZVFPAYZSIJRSER-VIFPVBQESA-N	199.656	2.904	0	30	AFAC	
Cc1cc2cc(C=O)ccc2o1	20440642	XHNZTDLRVWGECR-UHFFFAOYSA-N	160.172	2.554	0	30	AFAC	
CC[C@@H](CCc1ccccc1)C(=O)O	33992318	KWMRHYQFTOZULH-NSHDSACASA-N	192.258	2.730	0	30	AFAC	
Nc1ccc(C(F)(F)F)cc1S	39375361	NYIDBADGAFFUTB-UHFFFAOYSA-N	193.193	2.576	0	30	AFAC	
CO[C@H]1CCCc2ccccc21	5320425	IBRIMMDNSPFZMB-NSHDSACASA-N	162.232	2.710	0	30	AFAC	
CC[C@@H](CC=C(C)C)C(C)=O	5922855	BEGYKUDFIITGRJ-JTQLQIEISA-N	154.253	2.958	0	30	AFAC	
Cc1cccc(O)c1C(F)(F)F	34768511	IFCUJDKAJCMTMB-UHFFFAOYSA-N	176.137	2.719	0	30	AFAC	
C1=C[C@H](OCc2ccccc2)OCC1	22004150	GHVRWVGYTRQXAV-LBPRGKRZSA-N	190.242	2.506	0	30	AFAC	
O[C@@H]1CCCC=Cc2ccccc21	33844822	RKRVWZSVUILQDD-GFCCVEGCSA-N	174.243	2.917	0	30	AFAC	
Cc1ccc2c(c1)[C@H]1C[C@@H]1CN2	258532687	NMUHMYKCKRANLD-BDAKNGLRSA-N	159.232	2.524	0	30	AFAC	
CCCCC[C@H](O)c1ccco1	5513288	DWNAWEKBEBTKDE-VIFPVBQESA-N	168.236	2.893	0	30	AFAC	
O[C@@H]1[C@H]2CC[C@@H]1[C@@H](c1ccccc1)C2	306868096	QJNLXTBIQCURMI-UMSGYPCISA-N	188.270	2.561	0	30	AFAC	
O=C1CCC(=C2CCC2)CC1	390822020	ITEOINVVVAXRRN-UHFFFAOYSA-N	150.221	2.610	0	30	AFAC	
Oc1ccc2cccc(F)c2c1F	38875245	TYIIFCYTHSWMRF-UHFFFAOYSA-N	180.153	2.824	0	30	AFAC	
CC(C)(C)c1ccc(NO)cc1	34241630	MWGAXCKOSVIITB-UHFFFAOYSA-N	165.236	2.785	0	30	AFAC	
N[C@@H](c1cccc(Cl)c1)C(F)F	213581240	KOJQEJSVBLTNMP-ZETCQYMHSA-N	191.608	2.605	0	30	AFAC	
CC[P@](C)(=O)OCC(C)C	5955507	LAUOWESHBLLZHR-SNVBAGLBSA-N	164.185	2.587	0	30	AFAC	
Cc1cc(S)c(C)s1	6069858	PLQIJELLQWWAIE-UHFFFAOYSA-N	144.264	2.654	0	30	AFAC	
CC1=CC[C@H]([C@@H](C)CC(=O)O)CC1	34064968	NQUREYWIIIRLGK-UWVGGRQHSA-N	182.263	2.844	0	30	AFAC	
C1=Cc2nc3ccccc3n2CS1	95931161	LFOXVMDLWVJQIS-UHFFFAOYSA-N	188.255	2.711	0	30	AFAC	
CCN(C(=N)SC)c1ccccc1	100247909	IACBJGYHFIRVAX-UHFFFAOYSA-N	194.303	2.811	0	30	AFAC	
CCC(CC)C1OCC(C)(C)CO1	5819061	JMPWPSASOPWBJF-UHFFFAOYSA-N	186.295	2.822	0	30	AFAC	
CCCc1ncc(C)nc1CCC	39114116	KUMLTGCEZYUQJE-UHFFFAOYSA-N	178.279	2.690	0	30	AFAC	
c1cnc(CC2CCCCC2)cn1	38612043	DGJZDAIWCSVZBI-UHFFFAOYSA-N	176.263	2.599	0	30	AFAC	endogenous,in-man
Cc1ccc2cnnc(Cl)c2c1	725330713	IJCHNZVIJMFMQZ-UHFFFAOYSA-N	178.622	2.592	0	30	AFAC	
CC(C)[C@@H]1CC(=O)C[C@@H](C)C1	1577394	MCSPKYAHSDBQAR-IUCAKERBSA-N	154.253	2.648	0	30	AFAC	
COC(=O)[C@H]1C(C)=CCCC1(C)C	5766988	NVAGRWXDIIKUBU-SECBINFHSA-N	182.263	2.542	0	30	AFAC	
CC(C)=CCC[C@H](C)[C@@H](C)CO	6020506	FDEBVYXMAXZAIP-QWRGUYRKSA-N	170.296	2.997	0	30	AFAC	
Nc1cccc(N)c1-c1ccccc1	39311167	JDDMWQQABQPJQA-UHFFFAOYSA-N	184.242	2.518	0	30	AFAC	
Clc1ccc2c(c1Cl)CCN2	143888404	KOKCBQMIPIZDIU-UHFFFAOYSA-N	188.057	2.961	0	30	AFAC	
C[Si](C)(C)Cc1ccccc1CO	195778800	GDBYLQNQAUNHCX-UHFFFAOYSA-N	194.350	2.599	0	30	AFAC	
CCO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CC=C[C@H]21	606573404	ATTDNHNDBNMYBQ-PZWNZHSQSA-N	178.275	2.624	0	30	AFAC	
CCO[C@@H]1C[C@H]2C[C@H]1[C@H]1CC=C[C@H]12	606573405	ATTDNHNDBNMYBQ-WTPMCQDGSA-N	178.275	2.624	0	30	AFAC	
Cc1c(Cl)ccc2c1NCCC2=O	82386134	MOPWIDCKACSKSE-UHFFFAOYSA-N	195.649	2.647	0	30	AFAC	
COc1cccc2cnc(Cl)cc12	234926683	DHXPCSUVTFFVRC-UHFFFAOYSA-N	193.633	2.897	0	30	AFAC	
CC(C)c1cc(C(=O)O)c(C(C)C)[nH]1	642886117	QHUDEYQWJJPECU-UHFFFAOYSA-N	195.262	2.960	0	30	AFAC	
CC[C@H](C)C[C@@H](C)CCCO	33605480	JOWDWXPTKVUHBV-UWVGGRQHSA-N	158.285	2.831	0	30	AFAC	
COc1ccc(S)c(Cl)c1	36768830	MHEVJFMRUJDOHH-UHFFFAOYSA-N	174.652	2.637	0	30	AFAC	in-vitro
O=C(O)C1(C2CCCCCC2)CC1	129264711	PYWZMQXPLRDPRW-UHFFFAOYSA-N	182.263	2.822	0	30	AFAC	
C[C@@H]1C[C@](C)(c2ccccc2)CO1	6031585	GPMLJOOQCIHFET-PWSUYJOCSA-N	176.259	2.753	0	30	AFAC	endogenous,in-man
Cc1coc2ccc(C=O)cc12	39060494	VKQWVARSTPOLED-UHFFFAOYSA-N	160.172	2.554	0	30	AFAC	
C[C@@H](C(=O)O)C(C)(C)c1ccccc1	1764718	KECHYYPVJPHADT-VIFPVBQESA-N	192.258	2.685	0	30	AFAC	
CC1=COC(C#N)=Nc2ccccc21	32192268	WJOZDTUMYMOKFQ-UHFFFAOYSA-N	184.198	2.631	0	30	AFAC	
CC1(C)CCC2(CC1)C[C@@H]2C(=O)O	70654646	MPXSCGKMFUSDIO-MRVPVSSYSA-N	182.263	2.678	0	30	AFAC	
CC[C@@](C)(O)/C=C/CC(C)C	5954643	DWBBJBOPPLCNKD-QEHWCHDUSA-N	156.269	2.750	0	30	AFAC	
CC[C@H](C)CCCCC(=O)OC	14592602	MMQPDXPEMSYPFH-VIFPVBQESA-N	172.268	2.766	0	30	AFAC	
C=CC1=CCCCC1	60055309	SDRZFSPCVYEJTP-UHFFFAOYSA-N	108.184	2.673	0	30	AFAC	
CC(C)CCNC1CCCCC1	5759066	GZYFSWISUVSJGW-UHFFFAOYSA-N	169.312	2.955	0	30	AFAC	
CC1=C(C)C[C@@](C)(C(=O)O)CC1	20442104	ILXPJTVEWOMNRB-JTQLQIEISA-N	168.236	2.598	0	30	AFAC	
Fc1ccc([C@H]2OCCS2)cc1	38350523	DVKCTVINVTTYMM-VIFPVBQESA-N	184.235	2.588	0	30	AFAC	
CC(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](N)(C3)C1)C2	104379020	UNZLVAUDWGXALA-FNFFVJSTSA-N	193.334	2.940	0	30	AFAC	
CC(C)(C)c1c(F)cccc1C(=O)O	146366385	GYMPESLWWOJLMD-UHFFFAOYSA-N	196.221	2.821	0	30	AFAC	
Cc1cc(C)c(CNCCF)cc1C	379500767	JRRLVPIAASLPFN-UHFFFAOYSA-N	195.281	2.671	0	30	AFAC	
Fc1cc(F)c2cnccc2c1	82767265	TUURPHCVSJQJIQ-UHFFFAOYSA-N	165.142	2.513	0	30	AFAC	in-vitro
C[C@@H]1C[C@H](N)C[C@H](c2ccccc2)C1	101654473	BPGLCNOUOZBXFX-UHTWSYAYSA-N	189.302	2.918	0	30	AFAC	in-vitro
CCOC(=O)C1=C(C)C=CCC1(C)C	2534696	KYEZYLFPHRVFBF-UHFFFAOYSA-N	194.274	2.852	0	30	AFAC	
Oc1ccc(O)c(C2CCCC2)c1	33605311	NNTRLPYRNXLYPB-UHFFFAOYSA-N	178.231	2.755	0	30	AFAC	
CC[C@@H]1CCCC(=O)CC1	34721593	KURXRTNJIITRCV-MRVPVSSYSA-N	140.226	2.546	0	30	AFAC	
CC(C)[C@H]1SC[C@@H](C)S1	39103805	FFEFMICFXSDLAM-RQJHMYQMSA-N	162.323	2.837	0	30	AFAC	
CCCCCCSCCC(=O)O	1586797	NKECJPAGCPRNDI-UHFFFAOYSA-N	190.308	2.775	0	30	AFAC	
Clc1ccn(-c2ccccc2)n1	20149685	HWFSRRHSZVBHFW-UHFFFAOYSA-N	178.622	2.526	0	30	AFAC	
CCCCSC(=O)N(CC)CC	21990827	LSBQREWKEAYTRU-UHFFFAOYSA-N	189.324	2.982	0	30	AFAC	
C1=C(c2ccc3occc3c2)CCNC1	44137671	NWNRRHFMWVLCFX-UHFFFAOYSA-N	199.253	2.810	0	30	AFAC	
Cc1cc(C(=O)O)ccc1C(C)C	125099335	MBRCYQOQDGYLIZ-UHFFFAOYSA-N	178.231	2.817	0	30	AFAC	
CC[C@H](N)c1cc(C)cc(C)c1	37746144	JQGUQLQRSSODPY-NSHDSACASA-N	163.264	2.713	0	30	AFAC	
CC(C)C[C@@H](CN)Cc1ccccc1	52946581	YZHFPIKWVSXTHY-CYBMUJFWSA-N	191.318	2.850	0	30	AFAC	
COc1ccc2c(N)cccc2c1C	238371317	JISMGQQDYWFKFV-UHFFFAOYSA-N	187.242	2.739	0	30	AFAC	
C=C(C)c1ncccc1Br	141949929	QBNGCHDVAZRFGU-UHFFFAOYSA-N	198.063	2.877	0	30	AFAC	
CCC[C@@H](C)C(=O)C(C)(F)F	223713429	OQUISTDZLJATPV-ZCFIWIBFSA-N	164.195	2.647	0	30	AFAC	
O=C1CCSc2cccc(F)c21	238552365	IHILINQJLSKRTM-UHFFFAOYSA-N	182.219	2.504	0	30	AFAC	
Fc1cccc(NC2CCC2)c1	44480075	KFUHREDXJWKVAJ-UHFFFAOYSA-N	165.211	2.790	0	30	AFAC	
COc1ccc(OC(C)(C)C)cc1	5439651	SOEWHLJEXIKEPN-UHFFFAOYSA-N	180.247	2.873	0	30	AFAC	
Cc1cc(C)c(Cl)cc1N	7023214	QPSAYZBKTUUNDB-UHFFFAOYSA-N	155.628	2.539	0	30	AFAC	
CC[C@H](C)C(=O)O[C@@H](C)C(C)C	33608156	AVTPHFBHRSGVRP-IUCAKERBSA-N	172.268	2.620	0	30	AFAC	
CC/C=C/CCO[C@@H](CC)OC	38652352	LDUYDLGCMTVIIO-FGEFZZPRSA-N	172.268	2.742	0	30	AFAC	
CCC[C@@H]1O[C@@H](C)OC[C@H]1CC	199952025	CPEQHADXYXIWJL-AEJSXWLSSA-N	172.268	2.574	0	30	AFAC	
C=Cc1ccc([C@@H](N)CC)cc1	229292805	RAEHEYZGRFGHNN-NSHDSACASA-N	161.248	2.739	0	30	AFAC	
Nc1cc(C2CCCCCC2)no1	53715144	KCQJUQHGTOJTIQ-UHFFFAOYSA-N	180.251	2.695	0	30	AFAC	
CO[C@@H](C)C1CCCCC1	6020330	ZNPFXBUKHUJVKH-QMMMGPOBSA-N	142.242	2.602	0	30	AFAC	
CC1=CC[C@@H](C(C)(C)OCCO)CC1	33604994	QKELXXNYILOTAV-LLVKDONJSA-N	198.306	2.520	0	30	AFAC	
CC1=CC[C@@H]2CC=C[C@H]2C1	111354756	QUUPYIWVLBJWNG-UWVGGRQHSA-N	134.222	2.919	0	30	AFAC	
CCCCc1cccc(O)c1	2038134	MQSXUKPGWMJYBT-UHFFFAOYSA-N	150.221	2.735	0	30	AFAC	
Cc1ccc(F)c2cnccc12	146183895	IXKBAENFDWJMNC-UHFFFAOYSA-N	161.179	2.682	0	30	AFAC	
CC(=O)[C@@H](C)CC=C(C)C	6020449	GFFWTYGLHZTFHM-QMMMGPOBSA-N	140.226	2.568	0	30	AFAC	
C1=COc2ccc3scnc3c2C1	45237870	HAOAWNPZCWBFIN-UHFFFAOYSA-N	189.239	2.745	0	30	AFAC	
C[C@@]1(Cc2cccc(F)c2)CCCN1	85697710	BTEJEOMPFZNDFK-LBPRGKRZSA-N	193.265	2.510	0	30	AFAC	
C1CCCCCNCCCC1	112944148	UOIGOLSKSFDTHJ-UHFFFAOYSA-N	155.285	2.710	0	30	AFAC	
COC1=NC2(CCCCC2)CC1	669371536	FBMRQLDEXXAFSN-UHFFFAOYSA-N	167.252	2.528	0	30	AFAC	
CC(C)CPCC(C)C	2562319	LREAZWJEBORMTB-UHFFFAOYSA-N	146.214	2.977	0	30	AFAC	
COc1c(O)cccc1C(C)C	14986251	JMYJYCLCOQMNOY-UHFFFAOYSA-N	166.220	2.524	0	30	AFAC	in-vitro
C=C/C(C)=C/CCC(C)(C)O	33843063	IJFKZRMIRAVXRK-VQHVLOKHSA-N	154.253	2.670	0	30	AFAC	in-man,metabolite
Cc1ncc(C2CCCC2)nc1C	45814402	BCBARLDIFLECEW-UHFFFAOYSA-N	176.263	2.751	0	30	AFAC	
Fc1cc(Cl)cc2cc[nH]c12	96304877	ALVWLRRLYMWPAJ-UHFFFAOYSA-N	169.586	2.960	0	30	AFAC	
CC(C)=CCC[C@@]1(C)OC[C@@H](C)O1	6031308	WBZMYLUNPPFHTA-MNOVXSKESA-N	184.279	2.884	0	30	AFAC	endogenous,in-man
CCC[C@H](NO)c1ccccc1	8700234	ZOUHGFUPBFMCPJ-JTQLQIEISA-N	165.236	2.507	0	30	AFAC	
CC[C@H]1CNc2cc(C)c(C)cc2N1	57923063	KCXPQGIMMOBELQ-JTQLQIEISA-N	190.290	2.919	0	30	AFAC	
CNc1ccc(Cl)c(C)c1	71453752	DLJHMBHVBDEAOX-UHFFFAOYSA-N	155.628	2.690	0	30	AFAC	
c1nc2ccc3sccc3c2[nH]1	95922932	GTACTEGISJCMII-UHFFFAOYSA-N	174.228	2.778	0	30	AFAC	
CC(=O)O[C@H]1C[C@H]2C[C@@]1(C)CC2(C)C	238102299	LHDGZUJXYWVZNA-NHCYSSNCSA-N	196.290	2.764	0	30	AFAC	
CC[C@H](C)c1ccc(CO)cc1	34070899	RJRZIUAHNFBHHU-VIFPVBQESA-N	164.248	2.692	0	30	AFAC	in-vitro
C[C@H]1C[C@H](c2ccccc2)C[C@H](N)C1	74942357	BPGLCNOUOZBXFX-WCFLWFBJSA-N	189.302	2.918	0	30	AFAC	in-vitro
CC1=C[C@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1	100123115	UWRAJMCLEUFSQH-MMWGEVLESA-N	146.233	2.775	0	30	AFAC	
CC(=O)O[C@H](C)CCCC(C)C	1843705	JNRDWRMJYGDQQE-SECBINFHSA-N	172.268	2.764	0	30	AFAC	endogenous,in-man
COc1cc(O)cc2ccccc12	2560759	JQYLBLXVHYYGFG-UHFFFAOYSA-N	174.199	2.554	0	30	AFAC	
CC(C)NC(=O)C(C)(C(C)C)C(C)C	5359303	WGRZDAWYLITYAD-UHFFFAOYSA-N	199.338	2.829	0	30	AFAC	
CCCCCc1nc(C)cnc1C	32154545	VJNUCPVMBFFSSP-UHFFFAOYSA-N	178.279	2.826	0	30	AFAC	
C[C@@H]1C=Cc2nc3ccccc3n21	95923864	IDHDVEJTQQWKFZ-MRVPVSSYSA-N	170.215	2.624	0	30	AFAC	
C[C@H]1CCC[C@@]2(CCCC(=O)O2)C1	38647920	ARHBNCKQGPMGQO-GXSJLCMTSA-N	182.263	2.662	0	30	AFAC	
Clc1ccc([C@@H]2CC=CCN2)cc1	116980694	BNOLFYXZAPTPPR-NSHDSACASA-N	193.677	2.931	0	30	AFAC	
CCC[C@H](C)N[C@@H](C)CCC	5841363	ZZJKGVPMLGIOTF-UWVGGRQHSA-N	157.301	2.953	0	30	AFAC	
C[C@@H](CO)CCCc1ccccc1	77039633	DRTBYQJIHFSKDT-LLVKDONJSA-N	178.275	2.638	0	30	AFAC	
C/C=C(/O)N(C(C)C)C(C)C	100231824	RXLSEDPUPVKRLL-RMKNXTFCSA-N	157.257	2.525	0	30	AFAC	
CC1(C)NCC[C@H]1c1ccc(F)cc1	51954903	SJCTUNNTXXXAGF-NSHDSACASA-N	193.265	2.681	0	30	AFAC	
CO[C@@H]1CCC[C@H]2CCCC[C@H]21	113116932	LZESBWDFXQPYMX-GMTAPVOTSA-N	168.280	2.992	0	30	AFAC	
N[C@H](c1ccc(F)c(Cl)c1)C1CC1	70621798	QKIRGCBPXLGIMR-JTQLQIEISA-N	199.656	2.889	0	30	AFAC	
Nc1ccc([C@@H](F)C(F)(F)F)cc1	107277111	PUWVBJGDOINCMQ-SSDOTTSWSA-N	193.143	2.842	0	30	AFAC	
CC(C)=C=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	139059413	POLWZXLXTXJUKO-FSZOTQKASA-N	158.244	2.930	0	30	AFAC	
CCCCCc1cncs1	39134849	GSIZIOFGSQLTRR-UHFFFAOYSA-N	155.266	2.876	0	30	AFAC	
CC(C)(C)[C@@H]1CCC[C@H](O)C1	39252764	NPURTPKIWWAXOG-BDAKNGLRSA-N	156.269	2.584	0	30	AFAC	
CC(=O)c1cc2c(Cl)nccc2o1	196234265	WYWCCBXVKPYSIF-UHFFFAOYSA-N	195.605	2.684	0	30	AFAC	in-vitro
CC(C)c1ccc2c(c1)[C@H](N)CCO2	36928657	PSDNIJBKFHYFOY-LLVKDONJSA-N	191.274	2.592	0	30	AFAC	
Nc1c(Cl)ccc2occc12	75396861	KFKMMTWCUSFBJS-UHFFFAOYSA-N	167.595	2.668	0	30	AFAC	
CC[C@@H](OC(=O)O)[C@@H]1C[C@H]2C=C[C@H]1C2	223651495	JWKUMOFHZXCDJL-AXTSPUMRSA-N	196.246	2.672	0	30	AFAC	
C[C@H](O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	252339059	KEBJPGDSNHGJFB-YFKTTZPYSA-N	182.307	2.974	0	30	AFAC	
CC(C)(C)CC1CCC(O)CC1	2561356	ADSQOLVTSHCWAH-UHFFFAOYSA-N	170.296	2.974	0	30	AFAC	
CCNc1ccc(NCC)cc1	31622932	ZEMODTUZIWTRPF-UHFFFAOYSA-N	164.252	2.550	0	30	AFAC	
Cc1ccc(OC2CCCC2)cc1N	32008464	AFEUTFTXQIXBGL-UHFFFAOYSA-N	191.274	2.899	0	30	AFAC	
C[C@@H](CCO)C1CCCCC1	38634148	XHKHXJPTSALKON-VIFPVBQESA-N	156.269	2.585	0	30	AFAC	
O/C(=C\Cl)c1ccccc1	100194544	KTIZSSHSPIVCDE-VURMDHGXSA-N	154.596	2.782	0	30	AFAC	
C[C@@H](OC=O)[C@H]1CCCC(C)(C)C1	6037019	NFASPEPDTMCBEN-ZJUUUORDSA-N	184.279	2.764	0	30	AFAC	
COC(=O)C1(C)CCCCCC1	32217383	NAYHERBUFQATEK-UHFFFAOYSA-N	170.252	2.520	0	30	AFAC	in-vitro
CC1=CC[C@H]2CC=C[C@H]2C1	111354758	QUUPYIWVLBJWNG-ZJUUUORDSA-N	134.222	2.919	0	30	AFAC	
Cc1nc(C(C)(C)Cl)oc1C	30678488	UBHDGLGSXXBBBP-UHFFFAOYSA-N	173.643	2.765	0	30	AFAC	
CCCSc1cccc(N)c1	37668174	HOBDANKGYPMPRT-UHFFFAOYSA-N	167.277	2.771	0	30	AFAC	
CC(C)c1ccc2c(ccc[n+]2C)c1	1046274	VMBJGSSVORFDCA-UHFFFAOYSA-N	186.278	2.788	0	30	AFAC	
C[C@@H]1CN[C@@H](c2ccc(F)cc2F)C1	3705070	PMIXUDDRXQHOCM-WRWORJQWSA-N	197.228	2.635	0	30	AFAC	
CN(C)Cc1ccc(F)cc1Cl	14218117	TZKKUIHXPPCHNK-UHFFFAOYSA-N	187.645	2.541	0	30	AFAC	
C1=C(N2CCOCC2)CCCCCC1	5188922	GIOZEASIFJZSBE-UHFFFAOYSA-N	195.306	2.557	0	30	AFAC	
NCC1(Cc2ccccc2)CCCC1	54635596	IMAMHYBLHFHFRI-UHFFFAOYSA-N	189.302	2.748	0	30	AFAC	in-vitro
CCCOC(=O)[C@@H](C)c1ccccc1	135887210	UTCZKUBBYSOMTC-JTQLQIEISA-N	192.258	2.743	0	30	AFAC	
FC1(F)CC(NCc2ccccc2)C1	307606784	DTFNAKHSWOJJMP-UHFFFAOYSA-N	197.228	2.574	0	30	AFAC	
C/C=C/C=C/CNC(=O)OC(C)(C)C	34236210	AUXWNCZOSDYHHJ-BSWSSELBSA-N	197.278	2.643	0	30	AFAC	
CC(C)c1nc2ccccc2o1	39103795	BEMLMLRIKVNBEY-UHFFFAOYSA-N	161.204	2.951	0	30	AFAC	
CC(=O)Nc1ccc2c(c1)CCC=C2	39126289	TUUYYSHDRPRESR-UHFFFAOYSA-N	187.242	2.604	0	30	AFAC	
NCc1coc2c(Cl)cccc12	82874603	WIYRCULWKXTYAQ-UHFFFAOYSA-N	181.622	2.545	0	30	AFAC	
CC(=O)O[C@@H]1C[C@H]2C[C@@]1(C)CC2(C)C	238071928	LHDGZUJXYWVZNA-UMNHJUIQSA-N	196.290	2.764	0	30	AFAC	
CCC(F)(F)c1ccccc1N	584880206	JPINIHPBUUTHTK-UHFFFAOYSA-N	171.190	2.771	0	30	AFAC	in-vitro
CC(C)c1ncc(Br)o1	84324548	GKCPEJXMKUQTOV-UHFFFAOYSA-N	190.040	2.561	0	30	AFAC	
Cc1nc(C)c(-c2ccccc2)o1	38891901	LGRBPONYKYJGGL-UHFFFAOYSA-N	173.215	2.958	0	30	AFAC	
OCC1(c2ccc(Cl)cc2)CCC1	39391189	TYJYYNPUIKWSOP-UHFFFAOYSA-N	196.677	2.754	0	30	AFAC	
C[C@]1(Cc2ccccc2F)CCCN1	85698101	DBODQUNEQJUGIJ-GFCCVEGCSA-N	193.265	2.510	0	30	AFAC	
CCC[C@@H](O)CCC(C)C	2508095	KJMBBHZOLRRVMV-SECBINFHSA-N	144.258	2.584	0	30	AFAC	
CCCC[C@H]1Oc2ccccc2C1=O	33609140	UTHLRNLZDFHZFF-LLVKDONJSA-N	190.242	2.821	0	30	AFAC	
CC(C)C1CCC2(CC1)C[C@@H]2CN	54587221	YQBHNIBFYMLJNJ-MOENNCHZSA-N	181.323	2.798	0	30	AFAC	
N[C@@H]1[C@H](c2ccccc2)[C@H]2CC[C@@H]1C2	104378350	YESNBFAEPGJCQQ-LOWDOPEQSA-N	187.286	2.527	0	30	AFAC	
CCC(=O)O[C@@H]1CC[C@@H]2CCC[C@H]21	256081180	BTWFKGTZSZVEEX-IVZWLZJFSA-N	182.263	2.518	0	30	AFAC	
C[C@@H](N)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3	2265269882	UBCHPRBFMUDMNC-OZRWLHRGSA-N	179.307	2.550	0	30	AFAC	
CC(C)(C)Oc1cccs1	2015182	ODCBXCLIDZAKHW-UHFFFAOYSA-N	156.250	2.925	0	30	AFAC	
Cc1cccc(OCCC(C)(C)N)c1	20398700	SMUBAJAFLRRZNT-UHFFFAOYSA-N	193.290	2.501	0	30	AFAC	
CCCC[C@@](C)(C(=O)N(C)C)C(C)C	33506895	RNTPPLUFUHIOOM-GFCCVEGCSA-N	199.338	2.927	0	30	AFAC	
CC[C@@H](F)C(=O)c1ccccc1	39054825	MBNBAODMHRPUKN-SECBINFHSA-N	166.195	2.617	0	30	AFAC	
CC(C)c1cccc([C@@H](C)N)c1	68890677	ORMTYHTVUJVAEE-SECBINFHSA-N	163.264	2.830	0	30	AFAC	
CNC1(c2cccc(Cl)c2)CC1	84336593	CRTNTVWHONESLP-UHFFFAOYSA-N	181.666	2.549	0	30	AFAC	
C[C@H](N)[C@H]1CCC[C@H]1c1ccccc1	251613755	PWPUDWPPMMGLEP-UHTWSYAYSA-N	189.302	2.918	0	30	AFAC	
CCSC(=O)c1ccc(C)cc1	38338673	JJLWSRBOLXFWER-UHFFFAOYSA-N	180.272	2.888	0	30	AFAC	
Cc1ccc([C@H]2CCNC2(C)C)cc1	51954892	RRYQQNZKSNZVQA-GFCCVEGCSA-N	189.302	2.851	0	30	AFAC	
CC(C)[C@H]1NCC[C@H]1c1ccccc1	82786572	SSSKJUZHKJLCDA-QWHCGFSZSA-N	189.302	2.788	0	30	AFAC	
CC[C@@H](N)c1csc(Cl)c1	238286684	LVKOVLPTHQITBE-ZCFIWIBFSA-N	175.684	2.811	0	30	AFAC	
CCCC[C@H](CC)COC[C@@H](C)O	1696018	BTIMJGKRHNTHIU-MNOVXSKESA-N	188.311	2.600	0	30	AFAC	
c1ccc([C@H]2CCCS2)nc1	33606664	MCXIBJPBLIURRN-SECBINFHSA-N	165.261	2.650	0	30	AFAC	
CCC(CC)C(=O)OCC(C)C	1570872	SAWRJLRKAZYKPM-UHFFFAOYSA-N	172.268	2.622	0	30	AFAC	
Cc1ccc2c(N)cc(Cl)nc2c1	259609166	DNFOQTOQTVCPAF-UHFFFAOYSA-N	192.649	2.779	0	30	AFAC	
CCSc1cccc(C)n1	32143420	KWHZBKNQIJMBRV-UHFFFAOYSA-N	153.250	2.502	0	30	AFAC	
CCCC[C@@]1(CC)COC(=O)C1	3882821	XNKPSAQZOXYRRQ-SNVBAGLBSA-N	170.252	2.520	0	30	AFAC	
Nc1ccc2oc3ccccc3c2c1N	96328437	OLUOPPIKGNVRRJ-UHFFFAOYSA-N	198.225	2.750	0	30	AFAC	
CC1=C(F)[C@@H](F)[CH]C(F)=C1F	238790650	BUUNJIXCRKRCKS-BYPYZUCNSA-N	165.109	2.936	0	30	AFAC	
CC(C)=C=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	139059498	POLWZXLXTXJUKO-QSFUFRPTSA-N	158.244	2.930	0	30	AFAC	
O=C(O)[C@H]1CCC2=C(CCCC2)C1	21995887	FLDNUKAJQPKKMD-JTQLQIEISA-N	180.247	2.742	0	30	AFAC	
CCCCC[C@@](C)(CC)NC(C)=O	32136787	FHJMVYAEQQIRGZ-LLVKDONJSA-N	185.311	2.872	0	30	AFAC	
CCC[C@@](C)(C(=O)O)c1ccccc1	34414476	XTHMSGGESJPZOU-GFCCVEGCSA-N	192.258	2.829	0	30	AFAC	
Cc1nnc(-c2cccc(Cl)c2)o1	40350558	TXPDYYZFONCMIL-UHFFFAOYSA-N	194.621	2.698	0	30	AFAC	
O=C1CC=C(c2ccc(F)cc2)CC1	95218261	XODDALSHJPOPEY-UHFFFAOYSA-N	190.217	2.962	0	30	AFAC	in-vitro
C[C@@H](c1ccccc1)[C@@H]1CO[C@@H](C)O1	38636404	UJOYYIGQEPKOBI-UMNHJUIQSA-N	192.258	2.552	0	30	AFAC	
Cc1nc2cccc(C)c2nc1C	39121614	GGPLGICAGOWZLN-UHFFFAOYSA-N	172.231	2.555	0	30	AFAC	
Clc1ccc2c(Cl)n[nH]c2c1	89195992	CAVYDNBSULJASI-UHFFFAOYSA-N	187.029	2.870	0	30	AFAC	
Cc1cc(C)c2c(N)cc(C)nc2c1	32099390	BGNKCOXXDCIDPY-UHFFFAOYSA-N	186.258	2.742	0	30	AFAC	
C[C@@H](C(=O)O)[C@H](C)C1CCCCC1	74282857	HXSPVOMVPFFKNL-DTWKUNHWSA-N	184.279	2.924	0	30	AFAC	
C[C@H](CO)CCCc1ccccc1	77039626	DRTBYQJIHFSKDT-NSHDSACASA-N	178.275	2.638	0	30	AFAC	
CN[C@H]1CCC[C@@H]1c1ccc(C)cc1	60715942	GZYLTDDKXDHLRT-OLZOCXBDSA-N	189.302	2.851	0	30	AFAC	in-vitro
CC(C)(C)[C@H]1CCCC[C@]1(C)N	37377006	XAQSEEZRIWROOP-KOLCDFICSA-N	169.312	2.940	0	30	AFAC	
CCCCC[C@@H](CC)N(C)C	96328472	LUTQDLRUDFPVCL-SNVBAGLBSA-N	157.301	2.907	0	30	AFAC	
CC1(C)C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O	256348975	ATUUICDEYFQCRY-AXTSPUMRSA-N	178.275	2.648	0	30	AFAC	
N[C@@H]1CCC[C@H]1c1ccccc1Cl	60714285	GNPPIVFFQGMMCI-GXSJLCMTSA-N	195.693	2.935	0	30	AFAC	in-vitro
O=C(O)C1(C2=CCCCCC2)CC1	2265384739	SJZBDFSASSWCJX-UHFFFAOYSA-N	180.247	2.742	0	30	AFAC	
C=Cc1cccc(CCNC(C)C)c1	33606750	ARYXMXUOJQMGCO-UHFFFAOYSA-N	189.302	2.870	0	30	AFAC	
CCCCCC1=NC[C@H](C)N=C1C	33951720	GWJHFKSBVJBUAR-VIFPVBQESA-N	180.295	2.871	0	30	AFAC	
Cc1ccc(C(C)(F)F)cc1N	212471559	PBZKASLVLMSUCQ-UHFFFAOYSA-N	171.190	2.689	0	30	AFAC	
C[C@H](N)c1ccc(C2CC2)cc1	52886442	ZALZLSQMLQNUNA-QMMMGPOBSA-N	161.248	2.584	0	30	AFAC	in-vitro
Oc1cc(F)c2ccccc2c1	223295307	LQYITVIOKQRNKY-UHFFFAOYSA-N	162.163	2.685	0	30	AFAC	
C=C[Si](C=C)(C=C)C1CC1	195764081	GYCLFDLEPWLTLF-UHFFFAOYSA-N	150.297	2.775	0	30	AFAC	
CC(C)CCC[C@H](C)[C@@H](C)O	5441006	XCWMPEYBKUYTLZ-VHSXEESVSA-N	158.285	2.830	0	30	AFAC	
CC[C@H]1CCC[C@@H](CN)CC1	83435161	BULMHLAKIFLSLT-VHSXEESVSA-N	155.285	2.552	0	30	AFAC	
CC[C@@H](N)c1ccc(C)c(F)c1	37396353	HIHAUZOLSWSRRN-SNVBAGLBSA-N	167.227	2.544	0	30	AFAC	in-vitro
C[C@H]1CC=C(C(C)(C)O)CC1	5735585	HMXMWOXFKFLOGK-QMMMGPOBSA-N	154.253	2.504	0	30	AFAC	biogenic,in-vitro
CCCC[C@H](C)CCCO	33506405	MWWKESKJRHQWEF-VIFPVBQESA-N	144.258	2.585	0	30	AFAC	
C/C=C(/C)C(=O)OC[C@H](C)CC	33949624	DEJJNOHKWLTTKE-WSQKDGNHSA-N	170.252	2.542	0	30	AFAC	
c1nc2ccc3cscc3c2[nH]1	45238658	KHQYCESBVZBLGC-UHFFFAOYSA-N	174.228	2.778	0	30	AFAC	
CC(C)c1cc(C=O)cc(Cl)c1O	33611159	MJPDRZNCPYMJSA-UHFFFAOYSA-N	198.649	2.982	0	30	AFAC	
CC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	100878933	JUWUWIGZUVEFQB-NHCYSSNCSA-N	196.290	2.764	0	30	AFAC	
Fc1cc(Cl)cc2c1OCCC2	75882918	GHLCEKQNOQPSIW-UHFFFAOYSA-N	186.613	2.804	0	30	AFAC	
CC(C)(c1ccc(F)cc1)C1(N)CC1	82864424	KEVUAAAHGANQHX-UHFFFAOYSA-N	193.265	2.595	0	30	AFAC	
CC(C)C[C@@](C)(N)c1ccccc1	37379210	RCRLWOMUBRFALY-GFCCVEGCSA-N	177.291	2.907	0	30	AFAC	
COc1ccc2cc(C)oc2c1	39369830	AHAVOXPDABUPJT-UHFFFAOYSA-N	162.188	2.750	0	30	AFAC	
Nc1cccc(C(F)(F)C(F)F)c1	116741341	QQDDEEKSIUNCFT-UHFFFAOYSA-N	193.143	2.626	0	30	AFAC	
CC(=O)c1cccc2c1C=CCC2	146157035	UXVYXDBJXVOYQQ-UHFFFAOYSA-N	172.227	2.849	0	30	AFAC	
CC(C)[C@H]1NCCc2ccc(F)cc21	52095571	BZVYNPMWSGMUCJ-GFCCVEGCSA-N	193.265	2.669	0	30	AFAC	in-vitro
CC[C@@H]1CCC[C@H](CN)CC1	83435158	BULMHLAKIFLSLT-ZJUUUORDSA-N	155.285	2.552	0	30	AFAC	
Cc1ccc([C@H]2CCNC[C@H]2C)cc1	85424828	ROWIRYBJGZUMLB-YPMHNXCESA-N	189.302	2.708	0	30	AFAC	
C[C@@H]1CCC(=O)Cc2ccccc21	222239654	CJNRGPRRTUIXJT-SECBINFHSA-N	174.243	2.696	0	30	AFAC	
CC[C@@H](C)c1cccc(N)c1	1843571	KXTQLJHNRFFXNH-MRVPVSSYSA-N	149.237	2.782	0	30	AFAC	
CC(=O)C(C)(C)C=C=C(C)C	32174960	MMLSXKDAXYUEEL-UHFFFAOYSA-N	152.237	2.723	0	30	AFAC	
CC(C)CCCCCCOC=O	33638094	YHHQTENWSYRAKA-UHFFFAOYSA-N	172.268	2.766	0	30	AFAC	
CC(C)c1ncc(Cl)c(Cl)n1	202374972	IOCQKOMZZMAXHQ-UHFFFAOYSA-N	191.061	2.907	0	30	AFAC	
OC[C@H]1CCC2(CCCCCCC2)O1	307444834	BYFXYJNUGUADPK-LLVKDONJSA-N	198.306	2.641	0	30	AFAC	
CCCCCN(CC(C)C)C(C)=O	39126458	YJFNSQLPIZHWKP-UHFFFAOYSA-N	185.311	2.681	0	30	AFAC	
CC(C)c1cc(=O)c2ccccc2o1	39215631	GUWJMEVRUQNFRO-UHFFFAOYSA-N	188.226	2.916	0	30	AFAC	
CC(C)Cc1cccc(O)c1	39223143	ZKSISJGIJFEBMS-UHFFFAOYSA-N	150.221	2.591	0	30	AFAC	
O=C(O)c1cc2c(s1)[C@H]1CC[C@H]2C1	117094213	DWLMCBCPGLTBCX-WDSKDSINSA-N	194.255	2.811	0	30	AFAC	
CCCc1ccc(O)c(C)c1	5649531	LDQYTDPXIMNESL-UHFFFAOYSA-N	150.221	2.653	0	30	AFAC	
O=Cc1cccc(-c2ccccc2O)c1	16948291	CEJNWQOCHOWIBY-UHFFFAOYSA-N	198.221	2.872	0	30	AFAC	
C[C@H]1CC[C@@H](Oc2ccc(O)cc2)C1	39112203	IMCAYXFRKBPIOH-JOYOIKCWSA-N	192.258	2.960	0	30	AFAC	
CN[C@H]1CCC[C@H]1c1ccc(C)cc1	60715941	GZYLTDDKXDHLRT-STQMWFEESA-N	189.302	2.851	0	30	AFAC	in-vitro
Cc1cnc2c(N)cccc2c1Cl	98178866	GVGAPHXGJFPCPB-UHFFFAOYSA-N	192.649	2.779	0	30	AFAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CC(=O)O	111873801	QJZWXXJNTXTQNZ-CIUDSAMLSA-N	182.263	2.533	0	30	AFAC	
COc1cc(Cl)c2[nH]ccc2c1	202752766	VFZVPGCUCKHXIN-UHFFFAOYSA-N	181.622	2.830	0	30	AFAC	
CCC(CC)C(=O)N1CCC[C@H](C)C1	5454546	ATKGFHZEGBGJPR-JTQLQIEISA-N	197.322	2.681	0	30	AFAC	
CCC[C@@H](C)COC(=O)C(C)C	32218657	VXQWSPZASJTSMH-SECBINFHSA-N	172.268	2.622	0	30	AFAC	
C/C=C/[C@H](C)C(=O)[C@@H](C)/C=C/C	33841609	DITQTNSIFDBFCY-HXEMQSDVSA-N	166.264	2.980	0	30	AFAC	
c1cc2cc3scnc3cc2cn1	45236470	UBOHEPJDPKUPLQ-UHFFFAOYSA-N	186.239	2.845	0	30	AFAC	
CC(=Cc1cccc(Cl)c1)[N+](=O)[O-]	2244047	PSURUZUUDGZDKD-UHFFFAOYSA-N	197.621	2.978	0	30	AFAC	
CC(C)(F)C(=O)c1ccccc1	39054812	GJPISPLXVHWJOK-UHFFFAOYSA-N	166.195	2.617	0	30	AFAC	
Cn1nc(C2CCCC2)cc1Cl	127545802	YCOPWGOFBDLPSZ-UHFFFAOYSA-N	184.670	2.731	0	30	AFAC	
CC(=O)C1CCC2(CC1)CC2	223795457	SKKNDSNTENNBFP-UHFFFAOYSA-N	152.237	2.546	0	30	AFAC	
COC(CCCc1ccccc1)OC	5355612	LZKBOCQYEOVUNZ-UHFFFAOYSA-N	194.274	2.628	0	30	AFAC	
CN(c1ccccc1)c1cccnc1	34562407	INKGFTSGGGUXDH-UHFFFAOYSA-N	184.242	2.850	0	30	AFAC	
Brc1cccn2cccc12	84309494	HUNXADWIXNMRBI-UHFFFAOYSA-N	196.047	2.702	0	30	AFAC	
CCCCOc1cc(Cl)ccn1	91364019	PUAOVKKMAWXANC-UHFFFAOYSA-N	185.654	2.914	0	30	AFAC	
Cc1cc(Cl)ncc1C(F)F	238518956	VZPWPIQFHCIJGW-UHFFFAOYSA-N	177.581	2.981	0	30	AFAC	
O=CSc1nc2ccccc2s1	45235675	NDVPBWSNPLRAGV-UHFFFAOYSA-N	195.268	2.579	0	30	AFAC	
Cc1coc2cc(O)cc(C)c12	39136476	YREAWUMQXVHAKY-UHFFFAOYSA-N	162.188	2.755	0	30	AFAC	
CCn1cncc1-c1ccccc1	5115264	AIUBMIGBGSCTRR-UHFFFAOYSA-N	172.231	2.570	0	30	AFAC	
CN(N=O)C(C)(C)c1ccccc1	5440213	BPBDCNHXICBGIK-UHFFFAOYSA-N	178.235	2.535	0	30	AFAC	
CCNc1ccc2c(c1)CCCC2=O	91366509	YCSMNQNLWDWZPB-UHFFFAOYSA-N	189.258	2.637	0	30	AFAC	
Oc1cccc(N2CCCC2)c1Cl	104462630	XNXYBHMFUZGAJL-UHFFFAOYSA-N	197.665	2.646	0	30	AFAC	
CC(C)n1ncc2c(F)cc(F)cc21	98180619	ZZOGPAJZFLPWTF-UHFFFAOYSA-N	196.200	2.895	0	30	AFAC	
CC(=O)[C@@]1(C)CC=C(C)CC1	5457663	BIUSXTISNNLMOR-JTQLQIEISA-N	152.237	2.712	0	30	AFAC	endogenous,in-man
Clc1ccsc1[C@@H]1CCCN1	75086476	VWFUUDCALRFEGJ-ZETCQYMHSA-N	187.695	2.826	0	30	AFAC	
CC(C)(C)c1cccc(C2(N)CC2)c1	95938191	CEPJQAFVPMIAJG-UHFFFAOYSA-N	189.302	2.932	0	30	AFAC	
Sc1ccc(Cl)s1	104460883	LOHFOVVANBMXLX-UHFFFAOYSA-N	150.655	2.690	0	30	AFAC	
c1ccc2c3c(ccc2c1)O3	6118279	YDRQTXULVDCOJX-UHFFFAOYSA-N	142.157	2.946	0	30	AFAC	
CCc1nc(CC)c(C)s1	32153924	IFFHSVJYMHLVLT-UHFFFAOYSA-N	155.266	2.576	0	30	AFAC	
C[C@@H]1C[C@]1(N)c1ccc(Cl)cc1	11883999	SGEDZMQZECEZOF-GMSGAONNSA-N	181.666	2.534	0	30	AFAC	in-vitro
C=C/C(C)=C/C[C@@H]1OC1(C)C	15120741	LIMXJCIGROLRED-ORZBULNSSA-N	152.237	2.686	0	30	AFAC	
N[C@H](CC1CCCC1)c1cccnc1	53817116	NDWMOOWCGKLQPY-GFCCVEGCSA-N	190.290	2.662	0	30	AFAC	
Cc1ccc([C@H]2CC[C@@H]2N)c(C)c1	87935210	NCTDAHSPXWJWFO-NEPJUHHUSA-N	175.275	2.508	0	30	AFAC	
CCCCC[C@H](CC)OC=O	95618246	PPJCPDSDDKESKL-VIFPVBQESA-N	158.241	2.518	0	30	AFAC	endogenous,in-man
ClC1(Cl)[C@H]2C=CC=C[C@H]21	95922167	CXTPCQJHFKBAPM-OLQVQODUSA-N	161.031	2.532	0	30	AFAC	
CCOC(=O)C[C@@H]1CCC[C@H](C)C1	202421833	NPNAIDJBODAJEX-VHSXEESVSA-N	184.279	2.766	0	30	AFAC	
CC(C)Oc1ccc(C(C)(C)N)cc1	41206471	RXULRSVSVDGOCZ-UHFFFAOYSA-N	193.290	2.668	0	30	AFAC	
Oc1ccc(-c2ccns2)cc1	75567544	YINWWZCLXXCUKS-UHFFFAOYSA-N	177.228	2.516	0	30	AFAC	
CC[C@@H]1C[C@@]1(N)c1ccc(Cl)cc1	86202225	FCGRPVQZGCPWAA-KCJUWKMLSA-N	195.693	2.924	0	30	AFAC	in-vitro
CCc1cc(C(C)C)ccc1N	34361446	ATBCQJVQEKHHNL-UHFFFAOYSA-N	163.264	2.955	0	30	AFAC	
CCCCCC/C(C)=C/C(=O)O	5820192	UOOWECZOWUNYLA-CMDGGOBGSA-N	170.252	2.988	0	30	AFAC	
Cc1cc(-c2ccccn2)ccc1O	113250158	VUBUTQBNEHUTFM-UHFFFAOYSA-N	185.226	2.763	0	30	AFAC	
C1C[C@@H]2[C@@H]3C[C@@H](C[C@@]34CCCO4)[C@H]2C1	299803331	JDJZAKLOMAHING-PPCPHDFISA-N	192.302	2.992	0	30	AFAC	
c1cc([C@H]2NCC23CCC3)cs1	307060953	KEQHFBXMNAFETQ-SECBINFHSA-N	179.288	2.563	0	30	AFAC	
CC(=O)OC(C)(C)[C@H]1C[C@H]2C=C[C@H]1C2	100226230	ZFKZNKMNPKUCKM-DCAQKATOSA-N	194.274	2.540	0	30	AFAC	
CC[C@@H](C)c1csc(C)n1	134962205	WUZNATZWZNKWBO-ZCFIWIBFSA-N	155.266	2.965	0	30	AFAC	
Nc1cccc2ccn(C3CC3)c12	259857877	WVKIEYWKMNGBCT-UHFFFAOYSA-N	172.231	2.558	0	30	AFAC	
CCn1ccc2c(Cl)cncc21	95921482	VGWZALISINVCGI-UHFFFAOYSA-N	180.638	2.710	0	30	AFAC	
N[C@H]1CC[C@@H](c2ccccc2)CC1	101197218	SJISCEAZUHNOMD-HAQNSBGRSA-N	175.275	2.672	0	30	AFAC	
O=NN1CCC(c2ccccc2)CC1	5850786	PLERIDASECPNCJ-UHFFFAOYSA-N	190.246	2.547	0	30	AFAC	
c1ccc2c(c1)Cc1cnccc1-2	32206877	JWAOIQJBPAHCST-UHFFFAOYSA-N	167.211	2.653	0	30	AFAC	
C[C@@H]1CCC[C@]2(CCCC(=O)O2)C1	38647914	ARHBNCKQGPMGQO-KOLCDFICSA-N	182.263	2.662	0	30	AFAC	
FC(F)=COCc1ccccc1	199655890	MTJZTMZOKIIDNV-UHFFFAOYSA-N	170.158	2.941	0	30	AFAC	
c1ccc(-n2cc3c(n2)CCCC3)cc1	26897323	YEWUAGWSBSMPFN-UHFFFAOYSA-N	198.269	2.751	0	30	AFAC	
CCCC(=O)OC1CCC(C)CC1	31317821	QKCCZGILHFUAHN-UHFFFAOYSA-N	184.279	2.908	0	30	AFAC	
CCCCCCNCCC	5511739	WBLXZSQLBOFHAB-UHFFFAOYSA-N	143.274	2.566	0	30	AFAC	
C=CC(=O)OC[C@H](C)CCCC	33506708	LWZNQGJGMBRAII-SECBINFHSA-N	170.252	2.542	0	30	AFAC	
CCc1ccc(CC)c(F)c1	149770410	COHCERUILUFZPM-UHFFFAOYSA-N	152.212	2.951	0	30	AFAC	
CCCC[C@H](CC)COC[C@H](C)O	1696020	BTIMJGKRHNTHIU-QWRGUYRKSA-N	188.311	2.600	0	30	AFAC	
CC[C@H]1C[C@H](C(C)=O)C1(C)C	5651515	XNOFWVNVNSRMKB-DTWKUNHWSA-N	154.253	2.648	0	30	AFAC	
Cc1c(O)ccc2c1C(C)(C)CC2	33605274	JZJZRJRTZPKWJD-UHFFFAOYSA-N	176.259	2.924	0	30	AFAC	
ClC1(Cl)[C@@H]2C=CC=C[C@H]21	100139117	CXTPCQJHFKBAPM-PHDIDXHHSA-N	161.031	2.532	0	30	AFAC	
NCc1cnc(C2CCCCC2)s1	11760617	CNQLLZIAFIQQQN-UHFFFAOYSA-N	196.319	2.650	0	30	AFAC	
CC(=O)O[C@@H]1C(C)(C)[C@H]2CC[C@@]1(C)C2	100878936	JUWUWIGZUVEFQB-UMNHJUIQSA-N	196.290	2.764	0	30	AFAC	
CC(C)C/C=C(/CO)C(C)C	2006902	VUGJPGPMYGKRPW-POHAHGRESA-N	156.269	2.607	0	30	AFAC	
CCCC(CCC)[C@H](O)CC	33755691	FQWBTHWBVNKOLD-SNVBAGLBSA-N	158.285	2.974	0	30	AFAC	
CC(C)(C)C(=O)Sc1ccccn1	39116749	XPDBKSMFUVVSAU-UHFFFAOYSA-N	195.287	2.746	0	30	AFAC	
C=C=Cc1ccc(C(C)=O)cc1	38338403	FMJXOWKUEVYMGW-UHFFFAOYSA-N	158.200	2.687	0	30	AFAC	
CCCCNOCc1ccccc1	83116107	GPNSNRWSOXMBLZ-UHFFFAOYSA-N	179.263	2.508	0	30	AFAC	
c1nc2cc3c4ccc(c3cc2[nH]1)CC4	100056436	QGEQAHURZHTEOF-UHFFFAOYSA-N	194.237	2.815	0	30	AFAC	
CC(=O)O[C@H](C)C1CCC(C)CC1	5767826	GSJZDPJIZODMLX-INWMGODYSA-N	184.279	2.764	0	30	AFAC	
C[C@@H](C/C=C/c1ccccc1)C(=O)O	34627491	AYLATPXLSNWXGA-CYNRKNSPSA-N	190.242	2.811	0	30	AFAC	
CC(C)CC[C@@H]1CC[C@H](N)C1	70741157	NUIXRVVHCBLESE-ZJUUUORDSA-N	155.285	2.550	0	30	AFAC	
C1=CCC2(C1)CN[C@@H]2c1ccccc1	328579357	CJYDNQIUMXIPAV-GFCCVEGCSA-N	185.270	2.667	0	30	AFAC	
C[C@H](O)C[C@H](C)CC(C)(C)C	17407522	FHQUDZUTAZYJRH-IUCAKERBSA-N	158.285	2.830	0	30	AFAC	
O=C1CC(c2ccc(Cl)s2)C1	87199195	FCRGCAWKBCYZER-UHFFFAOYSA-N	186.663	2.848	0	30	AFAC	
O=C(O)c1csc2cccc(F)c12	199354597	FJQJBRRGFWFHQX-UHFFFAOYSA-N	196.202	2.739	0	30	AFAC	
C=CC[C@](C)(O)CC=C(C)C	17474347	FNBCHYAGOWENJX-JTQLQIEISA-N	154.253	2.670	0	30	AFAC	
CC(C)(C)c1cc(Cl)on1	82703801	NTOFOPKWYDOUEY-UHFFFAOYSA-N	159.616	2.626	0	30	AFAC	
O[C@H]1CC[C@H]1c1ccc(Cl)cc1	238698666	JHIPWBBIZWGZBH-UWVGGRQHSA-N	182.650	2.578	0	30	AFAC	
Cc1c(N)cccc1C(C)(C)C	39136100	IBZQAPPVGYBTOI-UHFFFAOYSA-N	163.264	2.875	0	30	AFAC	
Cc1coc(-c2ccccc2F)n1	616574690	QNZDIAVFGDBGNS-UHFFFAOYSA-N	177.178	2.789	0	30	AFAC	
CC[C@H](OC(C)=O)C1CCCCC1	5922822	NGDJXKQCYPJVCL-NSHDSACASA-N	184.279	2.908	0	30	AFAC	
C=CC[C@H]1CCN1C(=O)OC(C)(C)C	147771443	ZDGPHUPVJKKFPG-VIFPVBQESA-N	197.278	2.572	0	30	AFAC	
c1cc(C2CCCCC2)on1	39112840	CZYGREPZDBWONZ-UHFFFAOYSA-N	151.209	2.722	0	30	AFAC	
C[C@@H](N)c1coc2c(F)cccc12	82871063	UDFBRQFWZWRZMY-ZCFIWIBFSA-N	179.194	2.592	0	30	AFAC	
CCC/C=C/C(=O)OCCCC	33844255	OPVSKLFHWQRZKR-BQYQJAHWSA-N	170.252	2.686	0	30	AFAC	
C[C@@]1(c2ccccc2)CCC(=O)C1	34179657	RGOAWKBPBSKZML-GFCCVEGCSA-N	174.243	2.697	0	30	AFAC	in-vitro
CNc1cccc2c1CCCC2	20043438	SDBUNGZBDDMXDW-UHFFFAOYSA-N	161.248	2.607	0	30	AFAC	
O=C1CCC2(CCCCC2)C1	32225866	DJHRXBYWKVQDJY-UHFFFAOYSA-N	152.237	2.690	0	30	AFAC	
c1ccc(C2=NCCCC2)cc1	36466325	XEJFZEYFXUTFPM-UHFFFAOYSA-N	159.232	2.660	0	30	AFAC	
CC[C@H](C)CCCC(C)=O	5924633	FYYTUZVGGBLDOP-QMMMGPOBSA-N	142.242	2.792	0	30	AFAC	
CC(C)(C)[C@@]1(C)C=CSC1=O	6032040	QIHAUAVZSKDDQK-VIFPVBQESA-N	170.277	2.826	0	30	AFAC	
c1coc(-c2cc3ccncc3[nH]2)c1	22004862	YOHQMGPRAPNEIY-UHFFFAOYSA-N	184.198	2.823	0	30	AFAC	
C[C@H](O)[C@@H]1CCC[C@@H]2CCCC[C@@H]21	238790311	RWNIDCZYUGZZQU-BJDJZHNGSA-N	182.307	2.974	0	30	AFAC	
CCCCC[C@@H](CC)COC=O	33637320	RKHIJTPJWVVCHK-SNVBAGLBSA-N	172.268	2.766	0	30	AFAC	
Cc1cccc2nc(Cl)oc12	83119962	YRMVIUOSPZWDLP-UHFFFAOYSA-N	167.595	2.790	0	30	AFAC	in-vitro
O=C1CC2(CCCCCC2)C1	87439760	DVQMAZDBXPLLIY-UHFFFAOYSA-N	152.237	2.690	0	30	AFAC	
C#Cc1cccc(Br)c1C	143141632	OJDGMHIILRKOOX-UHFFFAOYSA-N	195.059	2.739	0	30	AFAC	
COC(=O)c1c(C)oc2ccccc12	238323094	GTGIHJQRQOLTCK-UHFFFAOYSA-N	190.198	2.528	0	30	AFAC	in-vitro
C[C@H](O)c1ccc(C2CC2)cc1	87012818	LZHKFTHKIYPMTD-QMMMGPOBSA-N	162.232	2.617	0	30	AFAC	
CCc1cc(O)cc(CC)c1	2003739	LPCJHUPMQKSPDC-UHFFFAOYSA-N	150.221	2.517	0	30	AFAC	
CC(C)[C@@H]1CCC[C@H](C(F)(F)F)N1	70709904	KGUAMDYNPNYGLQ-JGVFFNPUSA-N	195.228	2.715	0	30	AFAC	
O[C@@H](CC1CC1)c1ccnc(Cl)c1	87545573	UABUIJCWLMKAEE-VIFPVBQESA-N	197.665	2.569	0	30	AFAC	
CC1=C[C@H]2CC[C@H]1C2(C)C	116349662	QWEFTWKQGYFNTF-RKDXNWHRSA-N	136.238	2.999	0	30	AFAC	
CC(C)c1cc(Br)on1	213442061	MSHIAPUUZPAHNK-UHFFFAOYSA-N	190.040	2.561	0	30	AFAC	
CC[C@H](N)c1csc(Cl)c1	238320286	LVKOVLPTHQITBE-LURJTMIESA-N	175.684	2.811	0	30	AFAC	
CC[C@@H]1CSC(=S)S1	38634440	NFPWEXAVSWIDJE-SCSAIBSYSA-N	164.320	2.530	0	30	AFAC	
CCCCCCO[C@@H](C)OC	5820340	COARODKCNGNOQZ-VIFPVBQESA-N	160.257	2.576	0	30	AFAC	
CC1=CC[C@@H]([C@@H](C)CC(=O)O)CC1	34064969	NQUREYWIIIRLGK-VHSXEESVSA-N	182.263	2.844	0	30	AFAC	
CCC(=O)N(CC)c1cccc(C)c1	70225852	DSYVYGLBPDTBKH-UHFFFAOYSA-N	191.274	2.758	0	30	AFAC	
C1CC[C@@H]2CC[C@H](C1)P2	84403429	RTWRUXIOIPQRRE-OCAPTIKFSA-N	142.182	2.770	0	30	AFAC	
C1=C[C@H]2CC1=Cn1c2nc2ccccc21	95923107	CYGOZAJEHXHPKR-JTQLQIEISA-N	194.237	2.934	0	30	AFAC	
CC1=CC[C@]2(C(C)C)C[C@@H]12	100079236	KQAZVFVOEIRWHN-VHSXEESVSA-N	136.238	2.999	0	30	AFAC	endogenous,in-man
Nc1cccc2c(F)cccc12	117722466	HCVJVHWHFGGSPS-UHFFFAOYSA-N	161.179	2.561	0	30	AFAC	
CCCCC(=O)[C@@](C)(O)C(C)(C)C	196223735	AUTKHDMDXOJGAA-LLVKDONJSA-N	186.295	2.543	0	30	AFAC	
Cc1ccc2c(c1C)CCCC2=O	32189147	QDDSPAOMIWLFCI-UHFFFAOYSA-N	174.243	2.822	0	30	AFAC	
CC(=O)C1C2CC3CC(C2)CC1C3	34455059	SAQHGEILSGZDQP-UHFFFAOYSA-N	178.275	2.648	0	30	AFAC	
C=C[C@H](C)CCOC(=O)/C(C)=C\C	38635906	JJUUVGROFZPNOE-LKJZUNMESA-N	182.263	2.708	0	30	AFAC	
Nc1cccc(OC(F)F)c1Cl	238627671	YCFFEAIQTWYOJQ-UHFFFAOYSA-N	193.580	2.524	0	30	AFAC	
CC=C=CN(C(C)=O)c1ccccc1	39125998	AHCJZHGVJBCJJR-UHFFFAOYSA-N	187.242	2.728	0	30	AFAC	
CC[C@@H](C)Cc1ncc(C)nc1C	32146120	QCYKDMGIICAOSJ-MRVPVSSYSA-N	178.279	2.682	0	30	AFAC	
Cc1ccc(-c2ccc(N)c(N)c2)cc1	39368971	ULZFVTMYYFRWLM-UHFFFAOYSA-N	198.269	2.826	0	30	AFAC	
Fc1cccc2c1CCCC2	115901673	HSYLVNKVCLHAAY-UHFFFAOYSA-N	150.196	2.705	0	30	AFAC	
C[C@@H]1C[C@H]1Nc1ccccc1	220072705	MIKDMZYQUWDYKN-PSASIEDQSA-N	147.221	2.507	0	30	AFAC	in-vitro
C[C@H](O)[C@@H]1CC[C@H]2CCCC[C@H]2C1	252339058	KEBJPGDSNHGJFB-QCNOEVLYSA-N	182.307	2.974	0	30	AFAC	
c1ccc2c(c1)OCCCCCO2	32184442	QMDCMRDPLGEHAG-UHFFFAOYSA-N	178.231	2.628	0	30	AFAC	
CC(C)(C)[C@@H]1CCCC[C@@]1(C)N	37377014	XAQSEEZRIWROOP-GXSJLCMTSA-N	169.312	2.940	0	30	AFAC	
C[C@H](O)c1ccccc1C(F)F	212511720	ZFURWQCPSCYNTN-LURJTMIESA-N	172.174	2.678	0	30	AFAC	
Oc1cccc(C2CCC2)c1	72193161	KGAOBXXXNFRSSW-UHFFFAOYSA-N	148.205	2.660	0	30	AFAC	
Cc1cc(C(F)(F)F)cc(F)n1	143195812	FCMIBLSGDPAPRD-UHFFFAOYSA-N	179.116	2.548	0	30	AFAC	
CC(F)(F)c1ccc2c(c1)CCN2	107256042	ZSVOVULUCYHEJN-UHFFFAOYSA-N	183.201	2.766	0	30	AFAC	
Cc1ccc2c(c1)[C@H]1C[C@H]1CN2	258532691	NMUHMYKCKRANLD-IUCAKERBSA-N	159.232	2.524	0	30	AFAC	
CCCC(OC)=C(C)C	5819559	MMJOENIOBDDQMY-UHFFFAOYSA-N	128.215	2.727	0	30	AFAC	
NCCc1csc2ccc(F)cc12	38548996	DCKUVWFBBMKMPO-UHFFFAOYSA-N	195.262	2.542	0	30	AFAC	
Nc1cscc1-c1ccccc1	39347500	YYXRJTDWTKFYSB-UHFFFAOYSA-N	175.256	2.997	0	30	AFAC	in-vitro
C1=Cn2c(nc3ccccc32)C=COC1	45238595	RJOTUXGUVOYSCN-UHFFFAOYSA-N	198.225	2.508	0	30	AFAC	
ClC(Cl)=CBr	111345563	OEKZZIRTAIOPIP-UHFFFAOYSA-N	175.840	2.658	0	30	AFAC	
FC1(F)CCc2ccccc2O1	139772606	ICCGDOXSRPJAQR-UHFFFAOYSA-N	170.158	2.604	0	30	AFAC	
[C-]#[N+]CSc1ccccc1	141648414	PQLWVAZROIHXBB-UHFFFAOYSA-N	149.218	2.655	0	30	AFAC	
COc1cncc2[nH]c3ccccc3c12	32234021	QLPXPNPMOJVFTM-UHFFFAOYSA-N	198.225	2.725	0	30	AFAC	
CCC(=O)c1cc(N)ccc1Cl	223515217	CURXRZMBYJPVNF-UHFFFAOYSA-N	183.638	2.515	0	30	AFAC	
CC(C)[C@H]1CC[C@H](C)C[C@@]1(C)O	25624205	DTSZTPPMUGNHKT-HBNTYKKESA-N	170.296	2.830	0	30	AFAC	
Cc1nc(C(C)C)sc1[C@H](C)O	44594116	HELXURPRECQBSH-ZETCQYMHSA-N	185.292	2.628	0	30	AFAC	in-vitro
C[C@H]1C[C@@H](C(C)(C)C)C[C@@H](C)N1	238856497	WASUAYXBDYVZKQ-MYJAWHEDSA-N	169.312	2.809	0	30	AFAC	
CC1=CCO[C@H](CC(C)C)C1	5767056	GQJUQRHPTSAQNQ-SNVBAGLBSA-N	154.253	2.768	0	30	AFAC	
CC[C@H](C)CN1CCC[C@@H]1C	39080774	QMXBITFNOQOLMD-UWVGGRQHSA-N	155.285	2.517	0	30	AFAC	
COc1cccc(C(C)C)c1O	39241313	UVWJLHYLMSDQAK-UHFFFAOYSA-N	166.220	2.524	0	30	AFAC	
Cc1cccc2c1N=C[C@H]2C	725378707	KOERJXVKMFDUMR-MRVPVSSYSA-N	145.205	2.814	0	30	AFAC	
CCCn1ccc2ccc(N)cc21	37222420	OXIYXXZXJRDGHU-UHFFFAOYSA-N	174.247	2.634	0	30	AFAC	in-vitro
CCC[C@H](CO)C[C@H](C)CC	33605397	VZXWJVFQXZUFQS-ZJUUUORDSA-N	158.285	2.831	0	30	AFAC	
Cc1ccc2nc3c(c(N)c2c1)CCC3	4314383	FUEAQDJAQZSMNY-UHFFFAOYSA-N	198.269	2.614	0	30	AFAC	
CCCCC(=O)c1ccc(CO)cc1	21994091	BYSLWXPWWUUPTH-UHFFFAOYSA-N	192.258	2.552	0	30	AFAC	
C[C@]12CCC[C@]1(C)CC[C@H]2OC=O	38637464	VXKBEDMIXDHHKT-GMTAPVOTSA-N	182.263	2.518	0	30	AFAC	
C(=Cc1csnn1)c1ccccc1	2265237581	LLWUWMROYZSXNO-UHFFFAOYSA-N	188.255	2.709	0	30	AFAC	
CC(=O)O[C@H]1CC(C)=CC(C)(C)C1	5766834	FLGZVJXOBCBSMH-JTQLQIEISA-N	182.263	2.684	0	30	AFAC	
COC1=CC=CC2=CC=CC=C1C2	6019224	DDBQPACEJITMHA-UHFFFAOYSA-N	172.227	2.899	0	30	AFAC	
Nc1cc(-c2cccc(Cl)c2)on1	85278463	OOFVSXBAFUJIPE-UHFFFAOYSA-N	194.621	2.577	0	30	AFAC	in-vitro
CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)C(=O)O	306704483	CABJEJMGHHBBPW-DKCNOQQISA-N	182.263	2.533	0	30	AFAC	
CC(=O)O[C@@H](C)CCCC(C)C	1843706	JNRDWRMJYGDQQE-VIFPVBQESA-N	172.268	2.764	0	30	AFAC	endogenous,in-man
CC(C)[C@H](O)c1ccc(F)c(F)c1	36156495	KNYXACFXBRIOGI-JTQLQIEISA-N	186.201	2.654	0	30	AFAC	in-vitro
CCC/C=C\Br	80674047	WSXIDSNEEOYBFA-PLNGDYQASA-N	149.031	2.695	0	30	AFAC	
CC[C@H]1C[C@]1(N)c1ccc(Cl)cc1	86202223	FCGRPVQZGCPWAA-GZMMTYOYSA-N	195.693	2.924	0	30	AFAC	in-vitro
Sc1nc2c(Cl)cccc2o1	95761135	OECPVFFAUMPBRY-UHFFFAOYSA-N	185.635	2.770	0	30	AFAC	
CN[C@@H]1CCC[C@@H]1c1ccc(C)cc1	60715949	GZYLTDDKXDHLRT-CHWSQXEVSA-N	189.302	2.851	0	30	AFAC	in-vitro
Cc1nc(F)ccc1C(F)(F)F	2265384578	WBSASTPQLCXKEK-UHFFFAOYSA-N	179.116	2.548	0	30	AFAC	
C/C=C/CC/C=C/CCC(=O)OC	33950826	ZYNYTTXGMNCKDP-DYWGDJMRSA-N	182.263	2.852	0	30	AFAC