smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CSc1ccccc1SC	409352	KMGHCDZLSCNMDC-UHFFFAOYSA-N	170.302	3.130	0	40	AGAB	
CC(C)N[C@@H](C)[C@@H](C)c1ccccc1	1565287	XJQQJHAMPXNGPH-NEPJUHHUSA-N	191.318	3.177	0	40	AGAB	
CC(C)N[C@H](c1ccccc1)C(C)C	2027705	CDBFDZDLTLIVIP-ZDUSSCGKSA-N	191.318	3.382	0	40	AGAB	
CCC(CC)C(=O)c1ccccc1	5460220	KLAMVBJBHNQYSB-UHFFFAOYSA-N	176.259	3.306	0	40	AGAB	
CCCCCC=C(F)F	71790150	CHOOIXAAVMMENN-UHFFFAOYSA-N	134.169	3.347	0	40	AGAB	
CC(C)(C)[C@H](N)c1ccc(F)cc1F	19968913	OJOBBVRPQDBLPE-SNVBAGLBSA-N	199.244	3.011	0	40	AGAB	in-vitro
CC(C)C[C@H](C)N1[C@@H](C)CC[C@H]1C	4721016	DWCNXVRUWLTLFA-TUAOUCFPSA-N	183.339	3.294	0	40	AGAB	
CC(C)C[C@@H](N)c1cccc(Cl)c1	37466239	GRIXKYOHBBJHBT-LLVKDONJSA-N	197.709	3.386	0	40	AGAB	
CCOc1cccc(N[C@H](C)CC)c1	37780329	OJWAFSCIKIKWQX-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
CC(C)C1=NNc2ccccc2[C@@H]1C	38337658	WAXDKTXICRPYQN-VIFPVBQESA-N	188.274	3.228	0	40	AGAB	
CC[C@@H](C)c1ccc(OC)c(C=O)c1	42784129	RUNRWJJIDVWRIQ-SECBINFHSA-N	192.258	3.021	0	40	AGAB	in-vitro
CC[C@@](C)(O)c1cc(C)c(C)cc1C	83138386	SHOFOHPDKZAUMY-CYBMUJFWSA-N	192.302	3.229	0	40	AGAB	
Cc1cccc([C@H]2CCCC[C@H]2O)c1	1600496	PZCGHHIUHVDILA-CHWSQXEVSA-N	190.286	3.014	0	40	AGAB	
CCOc1nc2ccc(C)cc2s1	45237346	HKXBOZVWOCWQIJ-UHFFFAOYSA-N	193.271	3.003	0	40	AGAB	
CCSc1ccc(C)c(C)c1	95729683	GOJNYHCFVHIZBP-UHFFFAOYSA-N	166.289	3.415	0	40	AGAB	
CC[C@]1(O)C[C@H](C(C)C)CC[C@@H]1C	3846054	FYXDEQMOXSLBQT-TUAOUCFPSA-N	184.323	3.220	0	40	AGAB	
C[C@@H]1CCC[C@@H](Nc2ccccn2)C1	37256002	CHVPRQHUZNJCFJ-GHMZBOCLSA-N	190.290	3.072	0	40	AGAB	
CC1(C)Cc2cc(Cl)ccc2C1=O	104461338	LHVGMXUJEBZIIM-UHFFFAOYSA-N	194.661	3.105	0	40	AGAB	
CCCn1c(=S)oc2ccccc21	336583	CAVOYOJEBKCAMU-UHFFFAOYSA-N	193.271	3.374	0	40	AGAB	
CCCCc1ccc([C@H](O)CC)cc1	36156792	YYQZLCBPVKSJPF-CYBMUJFWSA-N	192.302	3.473	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(F)c(C)c1	82561389	HTIAOOYKHOEERU-QMMMGPOBSA-N	194.249	3.363	0	40	AGAB	
CCC(CC)C(=O)c1cccc(F)c1	87169155	RKDANDIFSQHWJN-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)[C@H](C)Nc1ccc(F)cc1	19942240	ZFJNMHPSPIAJRO-VIFPVBQESA-N	181.254	3.282	0	40	AGAB	
C[C@@H]1CC(=O)C[C@H](c2ccccc2)C1	62719686	UXNQEKBXCVHUOD-CMPLNLGQSA-N	188.270	3.159	0	40	AGAB	in-vitro
O=C(c1cc(Cl)ccc1F)C1CC1	82589024	IGZAIYFFTYXIBO-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
Cc1cnc(C(F)(F)F)c(Cl)c1	238498760	IQQXHACOVACSLW-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
Oc1ccc2ccc(Cl)cc2c1	1703605	QSDSWPOSISCSSI-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
CCCC(CCC)(CCC)C(=O)O	2578841	UMJGAWHIMHSGMU-UHFFFAOYSA-N	186.295	3.458	0	40	AGAB	
CC[C@H](C)[C@H](C)NCc1cccs1	20139605	GEEVXMUBNLQHLD-UWVGGRQHSA-N	197.347	3.272	0	40	AGAB	
CCC[C@@H](C)C(=O)c1ccc(F)cc1	36940502	UVGWMADYQCSDCO-SECBINFHSA-N	194.249	3.445	0	40	AGAB	
Cc1ccc2ccc(=S)[nH]c2c1	72207214	BJFGJNDFGXDHNF-UHFFFAOYSA-N	175.256	3.206	0	40	AGAB	
O=C(O)c1ccc(C2CCCCC2)o1	107137279	UYJHUGZRZHCGQS-UHFFFAOYSA-N	194.230	3.026	0	40	AGAB	
Nc1ccc2cc(Cl)ccc2c1	1555759	NKYFZBWHIXNTKV-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
CCCN[C@H]1C[C@@H](C)CC(C)(C)C1	19807431	WWDACLZAEKMYJW-MNOVXSKESA-N	183.339	3.201	0	40	AGAB	
Oc1ccc(NC2CCCCC2)cc1	37131989	ZWNKVPHOSQGNRP-UHFFFAOYSA-N	191.274	3.137	0	40	AGAB	in-vitro
Cc1ccc(S)cc1OCC(C)C	95732662	MERFIFFMJHAHOV-UHFFFAOYSA-N	196.315	3.319	0	40	AGAB	
Cc1cc(F)ccc1NC1CCCC1	19961006	OQFPLSPXHVXMAD-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
FC1(F)C2=CC=CC=C1C=CC=C2	68568430	XLWQNPPWOWFJMB-UHFFFAOYSA-N	178.181	3.170	0	40	AGAB	
Cc1ccc(OC2CCCC2)cc1O	72219807	CGYAGFGKNWPIAL-UHFFFAOYSA-N	192.258	3.022	0	40	AGAB	
C1=C[C@@H]2C=C[C@H]3c4ccccc4[C@H]2[C@H]13	104283184	SPYWZDSAIBRYMN-VMXABPDPSA-N	180.250	3.239	0	40	AGAB	
FC(F)Oc1ccc(C2CC2)cc1	199253922	UWPGHLMJQFOHPX-UHFFFAOYSA-N	184.185	3.165	0	40	AGAB	
CCCCCC(=O)NC1CCCCC1	1720146	BSUQYCXDASMZBB-UHFFFAOYSA-N	197.322	3.016	0	40	AGAB	
Cc1ccc(C)c(NCC2CC2)c1	19737776	QVDIVBLXWFNRNA-UHFFFAOYSA-N	175.275	3.125	0	40	AGAB	
CC(C)[C@H](C)N[C@@H]1CCCC[C@H]1C	37021612	BEBSPGROHXLRJS-GRYCIOLGSA-N	183.339	3.199	0	40	AGAB	
Cc1cc(C(F)(F)F)cc(C)c1F	72265640	QXYRTKNNKYKFLX-UHFFFAOYSA-N	192.155	3.461	0	40	AGAB	
CC1=CC[C@@H]2C[C@H]1[C@@H](C)OC2(C)C	4027104	CBQGOGNKLHCXDV-GMTAPVOTSA-N	180.291	3.156	0	40	AGAB	biogenic
CCC[C@H](O)c1ccc(Cl)s1	36156654	WYUHSFBOHFBBJF-LURJTMIESA-N	190.695	3.235	0	40	AGAB	
CCCCC[C@@H](C)CC(=O)OCC	43503616	IGCNELIAMCFGGN-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
C/C=C\[C@H]1OC[C@@H](CC)[C@H](CCC)O1	61966130	ZBUDOBDQRRGWFF-VVNNCMTRSA-N	198.306	3.130	0	40	AGAB	
CC[C@@](C)(O)c1ccccc1SC	95739063	FDNQYWMEIJFMOO-LLVKDONJSA-N	196.315	3.026	0	40	AGAB	
Cc1ccc([C@H](C)NCC(C)C)cc1	19883005	NMYWDRPHUCYOLW-LBPRGKRZSA-N	191.318	3.302	0	40	AGAB	
CC(C)(C)[C@@H](N)CC1CCCCC1	53819238	FEWAYFMACVGCPY-NSHDSACASA-N	183.339	3.330	0	40	AGAB	in-vitro
CC[C@@H](O)c1cccc2ccccc12	54438597	ZQICEUHANAFUAM-CYBMUJFWSA-N	186.254	3.283	0	40	AGAB	
Cc1c2c(cc3ccccc13)CN(C)C2	1323099	XRJXBEJIXDJPCY-UHFFFAOYSA-N	197.281	3.094	0	40	AGAB	biogenic
FC(F)(F)c1cc2ccccc2cn1	3848048	JKFIDXAJLIAGTN-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	
C[C@H]1CCCC[C@@H]1NCC(C)(C)C	40492340	QVWBRVZDZLYRNJ-QWRGUYRKSA-N	183.339	3.201	0	40	AGAB	
FC(F)c1ccnc2ccccc12	77011941	XZMKLTOLYFIMES-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	
CNCc1cccc(-c2ccccc2)c1	38051775	XUQBOMSXNIPDLM-UHFFFAOYSA-N	197.281	3.073	0	40	AGAB	in-vitro
Clc1cccc2onc(Cl)c12	72209003	KFPNSQYMBRRLGW-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
CC[C@](C)(O)c1c(C)cc(C)cc1C	95739048	CGNJTZNDOPHYKF-ZDUSSCGKSA-N	192.302	3.229	0	40	AGAB	
CC(C)[C@@]1(N)C[C@H]2CC[C@@]1(C)C2(C)C	575423866	SAPCMUKLTFREIR-WXHSDQCUSA-N	195.350	3.186	0	40	AGAB	
FC(F)=C(F)c1ccccc1	1710615	SUTQSIHGGHVXFK-UHFFFAOYSA-N	158.122	3.221	0	40	AGAB	
COC(/C=C(/C)CCC=C(C)C)OC	15120276	ZSKAJFSSXURRGL-LUAWRHEFSA-N	198.306	3.298	0	40	AGAB	endogenous,in-man
C[C@@H]1Cc2c(ccc3ccccc23)N1C	55167642	UAMHYXAJSDOMEY-SNVBAGLBSA-N	197.281	3.221	0	40	AGAB	
CCC(CC)CC(C)C	60262591	KYCZJIBOPKRSOV-UHFFFAOYSA-N	128.259	3.469	0	40	AGAB	
CC1(C)[C@@H]([N+]#N)[C@]2(C)CC[C@@H]1C2	104092752	IIDDTVDKQFKZGB-NQMVMOMDSA-N	165.260	3.054	0	40	AGAB	
Cc1sc2ccc(C=O)cc2c1C	215848852	HXWABQGIHJPFAV-UHFFFAOYSA-N	190.267	3.331	0	40	AGAB	
CCCO[C@H](C)c1ccc(C)c(N)c1	218264953	LTCRGYBQPKPGJH-SNVBAGLBSA-N	193.290	3.065	0	40	AGAB	
CCC[C@@H](C)CNCc1cccs1	20139564	GSSLLTZQHJDCIL-SNVBAGLBSA-N	197.347	3.274	0	40	AGAB	
CCCCC1(O)CCCCCC1	35572218	CTEDIDBBWMDVOF-UHFFFAOYSA-N	170.296	3.262	0	40	AGAB	
Cc1cc(Cl)ccc1[Si](C)(C)C	199089277	RUGODRRCVMKAJL-UHFFFAOYSA-N	198.769	3.194	0	40	AGAB	
NC1(c2ccc3ccccc3c2)CCC1	238590852	KEXVYFFASPBKOT-UHFFFAOYSA-N	197.281	3.178	0	40	AGAB	
Cc1ccc([C@H](C)NC(C)C)s1	19881034	FKQAGTBEMOSUDG-VIFPVBQESA-N	183.320	3.116	0	40	AGAB	
Cc1ccc2[nH]ccc2c1Cl	38337528	PVHWNOJOJCOGOK-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	
Cc1c(C(C)C)nnc2ccccc12	38337627	PLVZUEGYQRQVLV-UHFFFAOYSA-N	186.258	3.062	0	40	AGAB	
C[C@H](F)CSCc1ccccc1	1083812612	ZDICFJCOPHHITH-VIFPVBQESA-N	184.279	3.278	0	40	AGAB	
CC[C@@H](C)Cn1cnc2ccccc21	572487	CVATVPSCZYAWQP-SNVBAGLBSA-N	188.274	3.082	0	40	AGAB	
CC1=CC[C@H]2CO[C@@H](C(C)C)[C@@H]1C2	4024526	ZHCWTUUWRMGFHD-UTUOFQBUSA-N	180.291	3.014	0	40	AGAB	biogenic
CCC(C)(C)NCC1CCCCC1	13718578	SHFVUSPIFQFAHQ-UHFFFAOYSA-N	183.339	3.345	0	40	AGAB	
Cc1csc(C)c1Br	39117587	FJAWMIOGPDVYID-UHFFFAOYSA-N	191.093	3.127	0	40	AGAB	
CCc1ccc([C@](C)(O)C(C)C)cc1	50014054	ZMNCFVKHYIJFPY-CYBMUJFWSA-N	192.302	3.113	0	40	AGAB	
CCCCCC(=O)N(CCC)CCC	1566648	ISWSEUIDZKIKIV-UHFFFAOYSA-N	199.338	3.215	0	40	AGAB	
CC(=O)O[C@H]1CCCC/C1=C\C(C)C	1754716	WHUNIOPIUYMRPZ-OBIHZWKSSA-N	196.290	3.075	0	40	AGAB	
CCCCCCC(=O)OC1CCCC1	1848544	XQIVRADFTDIBRW-UHFFFAOYSA-N	198.306	3.443	0	40	AGAB	
O[C@H]1CCCC[C@H]1C1=CCCCC1	2289126	AWDPUMYRKBQMIL-RYUDHWBXSA-N	180.291	3.038	0	40	AGAB	
CC(C)[C@H](C)N[C@H]1CCCC[C@@H]1C	19945496	BEBSPGROHXLRJS-SRVKXCTJSA-N	183.339	3.199	0	40	AGAB	
Oc1ccc([C@@H]2C[C@H]3CC[C@H]2C3)cc1	102769967	JMOZKVLKCGVOAR-GAFUQQFSSA-N	188.270	3.296	0	40	AGAB	
Cc1cc(C)cc(C(=O)C2CCC2)c1	2514324	ANELQVVZWRFILR-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
CC[C@H](C)CN[C@@H](C)c1ccccc1	20085317	VOWTWTNWYPEPNV-RYUDHWBXSA-N	191.318	3.383	0	40	AGAB	
Cc1cc(C)c(C)c(S)c1C	20267942	LSBHSNREDVBEMQ-UHFFFAOYSA-N	166.289	3.209	0	40	AGAB	in-vitro
Cc1cc([C@H](N)C(C)C)c(C)s1	34938894	VQMVKORSVCTELW-SNVBAGLBSA-N	183.320	3.021	0	40	AGAB	in-vitro
O=Cc1cc2ccccc2cc1Cl	71256797	WBGUCFVABJAAQK-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CC(C)c1cc(O)c(C(C)C)cc1O	1713300	AMKFXDUNGJKVDE-UHFFFAOYSA-N	194.274	3.345	0	40	AGAB	
O=C(c1ccc(Cl)cc1)C1CCC1	2514317	IHSRIIPWSHCVCZ-UHFFFAOYSA-N	194.661	3.323	0	40	AGAB	in-vitro
CCc1ccc(C(=O)C(C)(C)C)cc1	11631537	UGURUYFRZZDXNJ-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	
CCCCN[C@@H](C)c1ccc(C)o1	19907017	AKZGSNHKFAIWDO-JTQLQIEISA-N	181.279	3.039	0	40	AGAB	
CCCCNc1ccc(F)cc1C	19961436	HUVNRJFPLGEVRH-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
Fc1ccc(-c2ccncc2F)cc1	47204575	URLCYMOSLNOWLD-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
CCCN1CCC[C@@H]1c1cccs1	72221645	DQZUGDHDGSZSHS-SNVBAGLBSA-N	195.331	3.295	0	40	AGAB	
CC[C@@H](C)OCc1ccccc1S	95738780	WREJDEBZPBEYBH-SECBINFHSA-N	196.315	3.290	0	40	AGAB	
CCCNCC[C@@H](C)c1ccccc1	43532486	XDUMASWFKJZYGY-GFCCVEGCSA-N	191.318	3.180	0	40	AGAB	
C[C@@H]1CC[C@@H]2[C@@H](C1)C2(C)C	100075113	BWRHOYDPVJPXMF-IWSPIJDZSA-N	138.254	3.079	0	40	AGAB	in-vitro
CC[C@@H](C)C(=O)c1ccc(C)cc1F	229250199	FVIHMWCEPQWIIK-SECBINFHSA-N	194.249	3.363	0	40	AGAB	
CCCCC[C@@H](N)c1ccccc1	2000476	AGKIPYDSTSIPBU-GFCCVEGCSA-N	177.291	3.267	0	40	AGAB	in-vitro
CC(C)(C)C(=O)c1ccc(F)c(F)c1	2514259	FSFGPGJGIXVYOL-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
Cc1cccc(C(=O)C2CCCC2)c1	2514347	PCHUAJXSGOXIRN-UHFFFAOYSA-N	188.270	3.368	0	40	AGAB	
CC[C@@H](C)C(=O)c1cc(F)cc(F)c1	82561368	YTTCHLTYJRWADV-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
c1c2c(cc3c1CSC3)CSC2	2519435	BIGKGKJSDLPDCF-UHFFFAOYSA-N	194.324	3.180	0	40	AGAB	
Cc1cc(C)cc([C@@H](C)NC2CC2)c1	84349453	XTARAGUVLHAAIH-LLVKDONJSA-N	189.302	3.116	0	40	AGAB	
CSc1ccc(Cl)cc1C	95729872	NBXWFQVXKVOQLT-UHFFFAOYSA-N	172.680	3.370	0	40	AGAB	
CC1=CC(C)(C)Nc2ccccc2N1	100243904	WTUNMSITZSIXDG-UHFFFAOYSA-N	188.274	3.206	0	40	AGAB	
C(=C/c1ccsc1)\c1ccncc1	138027084	QBNVQHBFTPKHDQ-OWOJBTEDSA-N	187.267	3.314	0	40	AGAB	
CCCCc1ccc(C)cc1	2039417	SBBKUBSYOVDBBC-UHFFFAOYSA-N	148.249	3.338	0	40	AGAB	
CC(=O)CC[C@@H](C)CC(C)(C)C	43502177	OIDKHXGSYZCRHN-SECBINFHSA-N	170.296	3.428	0	40	AGAB	
CCC[C@@H]1CCc2ccccc2C1=O	43648535	NEIXTUUIVUTILQ-LLVKDONJSA-N	188.270	3.232	0	40	AGAB	
FC(F)Oc1cccc(C2CC2)c1	1250035010	SEJYYCZONKANBZ-UHFFFAOYSA-N	184.185	3.165	0	40	AGAB	
Cc1nc(Cl)c(C)c(Cl)c1C	161332	FNOUXTVKTVUSAM-UHFFFAOYSA-N	190.073	3.314	0	40	AGAB	
CC(C)N[C@H](C)c1ccc(Cl)cc1	19880517	HRPCFEDRCYPHEZ-SECBINFHSA-N	197.709	3.399	0	40	AGAB	
c1ccc(-c2cc3ccncc3[nH]2)cc1	22015465	RSALELMHSRVFHR-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CCc1cccc2c(=S)cc[nH]c12	64874820	JXLAONOTVXYMMI-UHFFFAOYSA-N	189.283	3.460	0	40	AGAB	
CC(C)(C)c1c(F)cccc1F	113067304	YQJXBCTUBUMOFH-UHFFFAOYSA-N	170.202	3.262	0	40	AGAB	
COc1ccccc1NC1CCCC1	19901765	FRRFEMSXMDYIGS-UHFFFAOYSA-N	191.274	3.050	0	40	AGAB	
CCc1ccccc1C(=O)C1CCC1	95933750	DCTMGTNXOICWDH-UHFFFAOYSA-N	188.270	3.232	0	40	AGAB	
Cc1cc(C)nc(-c2ccccc2)c1	32222279	YRGAWNRLOJMKTR-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
c1cc(-c2ccncc2)c2cc[nH]c2c1	47213831	TUXUXBUGFPLVLM-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
Cc1cc(F)ccc1OC(F)(F)F	95215641	NNKUBJLOYGXKKN-UHFFFAOYSA-N	194.127	3.033	0	40	AGAB	
COc1ccc(C)cc1-c1ccccn1	95728197	JCNNCDQISTVTHZ-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	
O=C(c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1C2	14808299	RMHYEJKELLBHSV-UHTWSYAYSA-N	198.265	3.082	0	40	AGAB	
Cc1cccc(NCc2cccnc2)c1	19877069	BIQHHRCTMUGBGB-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CCC[C@@H](O)c1cc(Cl)ccc1C	95729202	IOURABXRLWWDLV-LLVKDONJSA-N	198.693	3.482	0	40	AGAB	
CCCCOCc1ccc(OC)cc1	1640893	CWTASUFNGJFIMV-UHFFFAOYSA-N	194.274	3.012	0	40	AGAB	
c1ccc([C@H]2Cc3ccccc32)cc1	3107555	KZQCCCQLHQIETD-CQSZACIVSA-N	180.250	3.375	0	40	AGAB	
CCCC(=O)c1cc(C)cc(F)c1	78676682	HCIJEIPFYNTEIE-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
CC[C@H]1Cc2c(Cl)cccc2C1=O	21982595	OPERDSLFDLFRBS-ZETCQYMHSA-N	194.661	3.105	0	40	AGAB	
CC(C)(C)[C@H]1CCCC[C@@H]1NC1CC1	22147036	LPLVWNPRESCKGE-RYUDHWBXSA-N	195.350	3.343	0	40	AGAB	
Cc1ccsc1C(=O)C(C)(C)C	42728516	FIAQXQYUAWZYDH-UHFFFAOYSA-N	182.288	3.285	0	40	AGAB	
CC(C)(C)c1cccs1	2039318	SWCDOJGIOCVXFM-UHFFFAOYSA-N	140.251	3.046	0	40	AGAB	in-vitro
CC1CCC(Nc2ccccn2)CC1	21817669	RRSIAPLWMGWKMJ-UHFFFAOYSA-N	190.290	3.072	0	40	AGAB	in-vitro
CC(F)(F)c1c(F)cccc1F	66330533	KTRFARQLXKMSPA-UHFFFAOYSA-N	178.128	3.077	0	40	AGAB	
Cc1[nH]c2c(ccc3cccnc32)c1C	3162965	APTDWHWHMIIOLV-UHFFFAOYSA-N	196.253	3.333	0	40	AGAB	
Cc1ccc2nc(-c3ccco3)[nH]c2c1	5387312	SQVLGUPUTLPOAE-UHFFFAOYSA-N	198.225	3.131	0	40	AGAB	in-vitro
N[C@H](c1ccccc1)C1CCCCC1	19804006	JQCBKIHKSZUZKT-CYBMUJFWSA-N	189.302	3.267	0	40	AGAB	in-vitro
CCC(CC)[C@@H](N)c1cccs1	19841844	VPHYOKIJYFKRHQ-SNVBAGLBSA-N	183.320	3.184	0	40	AGAB	in-vitro
CC(C)Nc1ccc(OC(C)C)cc1	26516507	FZQOXPBHZUGJSH-UHFFFAOYSA-N	193.290	3.294	0	40	AGAB	
CC(C)C1=NNc2ccccc2[C@H]1C	38337657	WAXDKTXICRPYQN-SECBINFHSA-N	188.274	3.228	0	40	AGAB	
Cc1c(N)cc(C(C)C)c(O)c1Cl	40538088	OZCGETPMDGKZFR-UHFFFAOYSA-N	199.681	3.060	0	40	AGAB	
CC1(C)CC2(C(=O)O)CCC1(C)CC2	96527983	RNMBQTQFAUUATH-UHFFFAOYSA-N	196.290	3.068	0	40	AGAB	
C=C/C=C/C1CCCCC1	135871374	CWJUFEWATZFFCY-XVNBXDOJSA-N	136.238	3.309	0	40	AGAB	
Oc1c(Cl)ccc2ccccc12	2034477	WONRDHPFOHAWOG-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	in-vitro
CC(C)c1ccc2c(c1)[C@@H](N)CCC2	19727417	OCBDRVCHJOXUIF-ZDUSSCGKSA-N	189.302	3.146	0	40	AGAB	
CCNc1cc(Cl)ccc1C	19875322	VPAZSLBPKFJCCK-UHFFFAOYSA-N	169.655	3.080	0	40	AGAB	
CC/C=C(\C)[C@H](O)c1ccccc1	39168479	ANDAZVSNUHFXNE-PMDBQALLSA-N	176.259	3.076	0	40	AGAB	
CCCCCNc1cnn(C(C)C)c1	61682755	WSGNKDWOTXNLGH-UHFFFAOYSA-N	195.310	3.066	0	40	AGAB	
Cc1cc(-c2ccc(Cl)cc2)no1	85345217	BXJAODKWOBPDBL-UHFFFAOYSA-N	193.633	3.303	0	40	AGAB	
CC(C)c1ccccc1[Si](C)(C)C	199089224	OICZEBQNLMRZPQ-UHFFFAOYSA-N	192.378	3.355	0	40	AGAB	
CC(C)CN[C@H](C)c1cccs1	19883057	LXXACHHVHXASSC-SECBINFHSA-N	183.320	3.055	0	40	AGAB	
CC[C@@H](C)Nc1cc(F)ccc1F	19907919	UVLSMGRSVYAZDL-SSDOTTSWSA-N	185.217	3.175	0	40	AGAB	
CCC[C@H](C)Nc1ccccc1F	19944769	JJXBUHWHDZUPPP-VIFPVBQESA-N	181.254	3.426	0	40	AGAB	
CC1=C[C@@H]2[C@@H]3C[C@@H](C=C3C)[C@H]2C1	71789832	IYQYZZHQSZMZIG-DDHJBXDOSA-N	160.260	3.165	0	40	AGAB	
CC[C@H](C)Oc1ccc(Cl)cc1N	8730352	GUHVVAQALWMJDR-ZETCQYMHSA-N	199.681	3.100	0	40	AGAB	
CCCSc1cccc([C@@H](C)O)c1	82761946	USGQWIXXRBPROV-SECBINFHSA-N	196.315	3.242	0	40	AGAB	
CC[C@](C)(O)c1cccc(Cl)c1C	95739096	NSQNKOIBYRFNCQ-NSHDSACASA-N	198.693	3.266	0	40	AGAB	
CCSCc1cc(F)ccc1F	95740282	VDFNGGICQZUBJQ-UHFFFAOYSA-N	188.242	3.218	0	40	AGAB	
c1ccc2c(c1)-c1ccccc1[C@@H]1N[C@@H]21	101148410	INLXKCRNWNDSBY-KBPBESRZSA-N	193.249	3.053	0	40	AGAB	
CCc1ccc(C)cc1CC	2013416	MJQJAQGFUBIGIK-UHFFFAOYSA-N	148.249	3.120	0	40	AGAB	
Oc1ccc([C@@H]2C[C@H]3CC[C@@H]2C3)cc1	5202969	JMOZKVLKCGVOAR-NDMJEZRESA-N	188.270	3.296	0	40	AGAB	
CC/C(C)=C\c1ccc(CC)cn1	13209149	CGRAAJLATPJJTC-NTMALXAHSA-N	175.275	3.457	0	40	AGAB	
CC[C@H](C)CNc1cccc(C)c1	21053551	MYPOWKBOJVQEGT-JTQLQIEISA-N	177.291	3.453	0	40	AGAB	
Cc1ccc(F)c(C(C)(F)F)c1	66330542	BKSUYSAHUQESQY-UHFFFAOYSA-N	174.165	3.246	0	40	AGAB	
CC[C@H](C)C(=O)c1cc(F)cc(F)c1	82561369	YTTCHLTYJRWADV-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
Cc1cccc(NCC2CCC2)c1	83838178	UVOJALGVLXSJDD-UHFFFAOYSA-N	175.275	3.207	0	40	AGAB	
CCC(=O)[C@H]1C[C@]2(C)CC[C@@H]1C2(C)C	100363174	AXUJIBUIVAMGGL-KWBADKCTSA-N	194.318	3.428	0	40	AGAB	
CCCCCc1[nH]nc2c1CCCC2	8995995	BYZRXJISBWQTJQ-UHFFFAOYSA-N	192.306	3.021	0	40	AGAB	
c1ccc(NCc2cccs2)cc1	874087	ANWYMZBJJIACHU-UHFFFAOYSA-N	189.283	3.360	0	40	AGAB	
CC(=O)c1ccc2cccc3c2c1CC3	3129850	XYMJPWIZLGKEEO-UHFFFAOYSA-N	196.249	3.141	0	40	AGAB	in-vitro
CCC[C@H](O)c1cccc(Cl)c1C	95729236	MFLVHIPJONUGGV-NSHDSACASA-N	198.693	3.482	0	40	AGAB	
CSC(=N)Nc1c(C)cccc1C	4984189	QKBCIDGDSBVTQG-UHFFFAOYSA-N	194.303	3.013	0	40	AGAB	
COc1ccccc1NCC(C)(C)C	41051073	ZCFNMYVNMCURNH-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
CCOc1ccc(C=O)cc1C(C)C	42784097	VYZGHUKLYCIHFZ-UHFFFAOYSA-N	192.258	3.021	0	40	AGAB	
C=CC(=O)O[C@@H](CCC)CCCC	118106384	IJRVDOPVQJSPRP-JTQLQIEISA-N	184.279	3.075	0	40	AGAB	
Cc1c(CN(C)C)ccc2ccccc12	1662350	QUOLWTSYWVMAIB-UHFFFAOYSA-N	199.297	3.210	0	40	AGAB	
CCCCCCN[C@@H]1C=CCCC1	4901001	BLVCEQDHYPYEIC-GFCCVEGCSA-N	181.323	3.265	0	40	AGAB	
CCc1ccccc1N[C@H](C)CC	19772365	XNNSAIGTQDFYRC-SNVBAGLBSA-N	177.291	3.459	0	40	AGAB	
Cc1ccc(C(=O)C(C)C)c(C)c1	32169835	WXTUTRMIGPHKKK-UHFFFAOYSA-N	176.259	3.142	0	40	AGAB	
Fc1cccc(SC(F)(F)F)c1	60224048	AWVXZTMLBDBVNV-UHFFFAOYSA-N	196.168	3.438	0	40	AGAB	
CCC/C=C\c1ccccc1	80675854	KHMYONNPZWOTKW-YVMONPNESA-N	146.233	3.500	0	40	AGAB	
CCC[C@@H](C)C(C)C	1699551	JXPOLSKBTUYKJB-MRVPVSSYSA-N	114.232	3.079	0	40	AGAB	endogenous,in-man
CCCCCCSCC	2389877	MGVUJBCOCITTRS-UHFFFAOYSA-N	146.299	3.320	0	40	AGAB	
CC(C)(C)C(=O)c1cccc(F)c1F	69640558	AFCTYIIXHZIBDF-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(F)cc1C	82561334	BQHYZQCFZOGGPY-MRVPVSSYSA-N	194.249	3.363	0	40	AGAB	
Cc1c[nH]c2cccc(Cl)c12	95803702	SIJJLBWDMCNZLB-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	
CCc1cccc(C(=O)[C@@H](C)CC)c1	167996744	AUTDTGVASYOEOM-JTQLQIEISA-N	190.286	3.478	0	40	AGAB	
Oc1ccc([C@H]2C[C@@H]3CC[C@H]2C3)cc1	1731394	JMOZKVLKCGVOAR-SUZMYJTESA-N	188.270	3.296	0	40	AGAB	
CN[C@H](C)c1ccc(CC(C)C)cc1	21960469	RPPIZVWRNHDAHT-LLVKDONJSA-N	191.318	3.166	0	40	AGAB	
Cc1cccc(C2(N)CCCCC2)c1	28966182	SEHNNARHUZEEDL-UHFFFAOYSA-N	189.302	3.113	0	40	AGAB	
CCc1ccc(C(=O)[C@@H](C)CC)cc1	36941857	NDINMMPGWKZNKN-JTQLQIEISA-N	190.286	3.478	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(C)s1	36942685	QWQUWGOMFKENHK-ZETCQYMHSA-N	182.288	3.285	0	40	AGAB	
CCSCc1ccc(F)cc1	41363861	UCRMSAOPQGHBQW-UHFFFAOYSA-N	170.252	3.079	0	40	AGAB	
CCCn1cc(C(C)(C)C)cc1C=O	78404847	XYJPXALOZSCFAR-UHFFFAOYSA-N	193.290	3.008	0	40	AGAB	
CCCC(CC)CC	1699559	SFRKSDZMZHIISH-UHFFFAOYSA-N	114.232	3.223	0	40	AGAB	
Cc1ccc2nc(CC(C)C)[nH]c2c1	5818385	BVJZVXJSRWEZED-UHFFFAOYSA-N	188.274	3.070	0	40	AGAB	
O=C(O)c1ccc2c(c1)-c1ccccc1-2	6557742	ZREZLKUCHWESDU-UHFFFAOYSA-N	196.205	3.032	0	40	AGAB	
S=c1[nH]ccn1C1CCCCC1	26422995	OUOCKULYVNFTIL-UHFFFAOYSA-N	182.292	3.051	0	40	AGAB	in-vitro
Cc1ccc([C@@H](O)C2CCCC2)cc1	32008304	NCPDLAPSRQZLPS-ZDUSSCGKSA-N	190.286	3.219	0	40	AGAB	
CCc1ccc(Br)s1	44120941	HYRYQZIGBWDHAD-UHFFFAOYSA-N	191.093	3.073	0	40	AGAB	
FC(F)(F)C1CCCCC1	57218777	QXPZOKVSFMRGMQ-UHFFFAOYSA-N	152.159	3.129	0	40	AGAB	in-vitro
c1cncc(-c2cc3ccccc3[nH]2)c1	50695	KDWAJWXWMMNKHA-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
c1ccc(-n2cc3ccccc3n2)cc1	2531023	IXOZZKPZLXAEAX-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
CC(C)CC(=O)c1cc(F)cc(F)c1	41209324	QPMUJQKVPPQINX-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
COc1ccc2c(c1)[C@@H]1C[C@@H]2C=C1C	101037330	LOIFNOUUBMQSGS-JOYOIKCWSA-N	186.254	3.226	0	40	AGAB	
c1cncc(-c2cc3ccccc3o2)c1	149106655	OWGBSRBTVUFAMB-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	
CCN1Cc2cc3ccccc3cc2C1	1251733	FNGJFVQVJHHPHY-UHFFFAOYSA-N	197.281	3.175	0	40	AGAB	
CC1C2CC3CC(C2)CC1C3	2558883	VMODAALDMAYACB-UHFFFAOYSA-N	150.265	3.079	0	40	AGAB	
c1ccc(-c2cccn3ccnc23)cc1	28763466	QXUAAPWZHYNMAM-UHFFFAOYSA-N	194.237	3.001	0	40	AGAB	
COc1cc(C)c(Cl)c(Cl)c1	59796801	WBNDZXZRTDXDFJ-UHFFFAOYSA-N	191.057	3.310	0	40	AGAB	
C[C@]1(Cl)[C@H]2CC[C@@H](C2)[C@@]1(C)Cl	104100073	ZIOWQTORVLPJJT-XSPKLOCKSA-N	193.117	3.411	0	40	AGAB	
c1ccc2c3c(cnc2c1)CCCC3	4015346	OGJFULQWWMMHAA-UHFFFAOYSA-N	183.254	3.114	0	40	AGAB	
CCC[C@@H](O)c1ccc(SC)cc1	95729448	KEMPJQNVTOXLJR-LLVKDONJSA-N	196.315	3.242	0	40	AGAB	
C[C@H]1C[C@@H](C)C[C@@H](C)C1	100438833	ODNRTOSCFYDTKF-FBJIGQNJSA-N	126.243	3.079	0	40	AGAB	
O=C(O)C[C@@H]1CCC[C@H]2CCCC[C@@H]12	104398089	LZILGJHQBKWXGQ-OUAUKWLOSA-N	196.290	3.068	0	40	AGAB	
CC(C)CC[C@@H]1CC[C@@H]2C[C@@H]2C1=O	218806815	NNNPNVBSMGVVOB-MXWKQRLJSA-N	180.291	3.038	0	40	AGAB	
C=CNc1cccc2ccccc12	1692464	QEIJXHKOKMTYQD-UHFFFAOYSA-N	169.227	3.395	0	40	AGAB	
C/C=C/CSCCCC	16639372	ISUBADDXOJCAOC-HWKANZROSA-N	144.283	3.096	0	40	AGAB	
CCS[C@H](C)C(=O)c1ccccc1	37353234	VPBYENPHNLJEMI-SECBINFHSA-N	194.299	3.011	0	40	AGAB	
CC(C)c1ccc(C(=O)C(F)F)cc1	95917075	IHHOEDUJOTUSEH-UHFFFAOYSA-N	198.212	3.258	0	40	AGAB	
Cc1ccc2c(C(F)F)c[nH]c2c1	575628904	FWKJHOLDRWHNKP-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
CC[C@@H](NC(C)C)c1ccc(C)cc1	19880836	NLFRSBFQRGSFRK-CYBMUJFWSA-N	191.318	3.444	0	40	AGAB	
Cc1ccc(-c2c[nH]c(=S)[nH]2)cc1	33610662	HDMTYMPLHXYKEF-UHFFFAOYSA-N	190.271	3.048	0	40	AGAB	
CC(C)c1cc(C=O)n(C(C)C)c1	78404729	IOJXRJSPIUVQNK-UHFFFAOYSA-N	179.263	3.005	0	40	AGAB	
Oc1cccc2cccc(Cl)c12	6094926	QVKBELCKHUHPRW-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
CCC[C@@H](O)c1ccccc1CC	39120346	XQEUZAOKVCPKFJ-GFCCVEGCSA-N	178.275	3.083	0	40	AGAB	
C1CCC2(CC1)C[C@@H]1CCCC[C@H]1N2	40449216	DTFFTLWVGDLLNN-NWDGAFQWSA-N	193.334	3.241	0	40	AGAB	
Clc1ccc2c(c1)NCC21CCC1	107252907	UBRIUFIXTAUEIB-UHFFFAOYSA-N	193.677	3.187	0	40	AGAB	
c1ccc(Nc2cccs2)cc1	39074562	JLVDRILZZAPGNA-UHFFFAOYSA-N	175.256	3.492	0	40	AGAB	
Nc1cc(Cl)cc2ccccc12	62718883	NLGWROLEWGVGSB-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
C1C[C@H]2C[C@H]1C1C2C2C1[C@@H]1CC[C@@H]2C1	100073562	USKKQUSCOMQNOQ-WPQDYEQGSA-N	188.314	3.325	0	40	AGAB	
O[C@H](c1ccccc1)[C@@H]1CC=CCC1	1681246	JDRIHMPNNKBFBP-CHWSQXEVSA-N	188.270	3.076	0	40	AGAB	
CCC(CC)Nc1ccccc1F	19944412	ACRZEPCAFBUIKC-UHFFFAOYSA-N	181.254	3.426	0	40	AGAB	
COc1cccc2[nH]c3ccccc3c12	39259632	LWPBIJIJIJTNOR-UHFFFAOYSA-N	197.237	3.330	0	40	AGAB	
C1=C[C@@H]2c3ccccc3[C@H]1[C@H]1C=C[C@@H]12	71785739	XPUFPFFAQIJKNL-XJFOESAGSA-N	180.250	3.239	0	40	AGAB	
Cc1ccc(-c2ccc[nH]2)cc1C	34474492	DVRRKCFESJQEKA-UHFFFAOYSA-N	171.243	3.299	0	40	AGAB	
CC[C@H](C)Sc1ccc(N)c(C)c1	35278617	BHQBZLMFLIYLKF-VIFPVBQESA-N	195.331	3.468	0	40	AGAB	in-vitro
CC[C@H](C)Nc1cccc(F)c1C	43319703	XHRCGRBTKMSFCO-QMMMGPOBSA-N	181.254	3.345	0	40	AGAB	
CC(F)(F)c1cc(F)c(F)cc1F	66330559	NMFBJPHGESOGSA-UHFFFAOYSA-N	196.118	3.216	0	40	AGAB	
C/C=C(/C)CCCC	72099265	OFKLSPUVNMOIJB-YVMONPNESA-N	112.216	3.143	0	40	AGAB	
CCC[C@@](C)(O)c1cccc(CC)c1	93097646	SBCDVVSPCOAOHS-CYBMUJFWSA-N	192.302	3.257	0	40	AGAB	
O=Cc1sccc1-c1ccccc1	334061	BUHSFOAXGMMUSC-UHFFFAOYSA-N	188.251	3.228	0	40	AGAB	in-vitro
CC(C)(C)NCc1ccccc1Cl	6882595	MOWSOEDCFRPTSF-UHFFFAOYSA-N	197.709	3.228	0	40	AGAB	
CCCNCc1cc(C)c(C)cc1C	34991209	TXWVXWKTONPIQJ-UHFFFAOYSA-N	191.318	3.111	0	40	AGAB	
CC(=O)CCCCCc1ccccc1	44082639	OFTHNFJNLGTFTO-UHFFFAOYSA-N	190.286	3.379	0	40	AGAB	
CCCN1Cc2cc(C)c(C)cc2C1	409193121	CDLDNEKMJBJADG-UHFFFAOYSA-N	189.302	3.029	0	40	AGAB	
CCCC[C@H](/C=C(\C)C(=O)O)CC	1571088	IELNITCVUCUISP-AAXQSMANSA-N	184.279	3.234	0	40	AGAB	
O[C@@H](c1ccccc1)[C@@H]1CC=CCC1	1681245	JDRIHMPNNKBFBP-OLZOCXBDSA-N	188.270	3.076	0	40	AGAB	
CC[C@@H](N)c1ccc(C(C)(C)C)cc1	4298910	BMEFZEYKCJPZCH-GFCCVEGCSA-N	191.318	3.394	0	40	AGAB	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=O)O	5328558	MBPJEWGHOUWRLB-VQCYPWCPSA-N	194.274	3.010	0	40	AGAB	
CC(C)c1cccc2cccnc12	5447554	FAHUZGNYQXPESZ-UHFFFAOYSA-N	171.243	3.358	0	40	AGAB	in-vitro
C[C@H]1C=COC2(CCCCC2)C1	6030710	WJHAXQNOQJKTQV-JTQLQIEISA-N	166.264	3.259	0	40	AGAB	
Cc1ccc(C(C)(C)C[C@@H](C)N)cc1	11631329	CXQKDNDLJVYWPE-LLVKDONJSA-N	191.318	3.010	0	40	AGAB	
CCCN[C@H](C)c1cccc(Cl)c1	19807429	CNJIXGBJEBBEOJ-SECBINFHSA-N	197.709	3.401	0	40	AGAB	
CCCCC(=O)c1cccc(F)c1	53762981	XGQSIMBACLPHJC-UHFFFAOYSA-N	180.222	3.199	0	40	AGAB	
CC1CCCCCCC1	70454269	POCNHGFJLGYFIK-UHFFFAOYSA-N	126.243	3.367	0	40	AGAB	biogenic,in-vitro
CC(C)c1c[nH]c2cc(F)ccc12	98213765	JLLNRNHSSLIHQY-UHFFFAOYSA-N	177.222	3.430	0	40	AGAB	
CC(=O)OC[C@@]1(C)CC[C@H](C)C1(C)C	3846107	RPKKXRDOINUULK-JOYOIKCWSA-N	198.306	3.012	0	40	AGAB	
CC[C@H](O)Cc1ccc(C(C)C)cc1	53784351	DSAJUPPTZZANEN-ZDUSSCGKSA-N	192.302	3.123	0	40	AGAB	
Cc1ccc([C@@H]2CC2(F)F)cc1	59096352	VCYGRUJYOJHIQL-VIFPVBQESA-N	168.186	3.118	0	40	AGAB	
C[C@H]1C[C@@H]2C[C@H]1[C@@H]1C[C@H](C)C[C@@H]12	71782842	YWODRIVKZDDQEI-OHUUWBQVSA-N	164.292	3.325	0	40	AGAB	
Cc1cccc(CNCC(C)C)c1C	37854446	FUFFCCRNNZRVIM-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	
Clc1cccc2c1CCCC2	54962165	HABIZRORFRVWDO-UHFFFAOYSA-N	166.651	3.219	0	40	AGAB	
CCCC(CCC)CC(=O)OCC	146088652	QVNVKXONAXUALG-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	
CC1(c2ccc(Cl)nc2)CCC1	307009923	NHQRBENCCNUITF-UHFFFAOYSA-N	181.666	3.177	0	40	AGAB	
Cc1ccc(C)c2c1CC[C@@H]2C	1589734	VPYDMFMIOKBZIO-JTQLQIEISA-N	160.260	3.353	0	40	AGAB	
CCCCC/C=C/CC(=O)OCC	1902159	KQCNXVHFHZAHDW-CMDGGOBGSA-N	184.279	3.076	0	40	AGAB	in-vitro
Cc1ccc(NC2CCCC2)c(F)c1	20372255	BMBMTJVOFKGNMP-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
CCc1ccc2oc(C(C)=O)cc2c1	20389970	ZTQLIWJTNUYYNC-UHFFFAOYSA-N	188.226	3.198	0	40	AGAB	
Cc1cc(Cl)c2c(c1)CCCN2	22220911	RKESXRFHEQOKIQ-UHFFFAOYSA-N	181.666	3.007	0	40	AGAB	
O=C1CCC[C@H](c2ccc(F)cc2)C1	35784425	ACJABDUOKFETPL-JTQLQIEISA-N	192.233	3.052	0	40	AGAB	
CC/C(=C\c1ccc(C)s1)[N+](=O)[O-]	42906058	YUEJHRRVROCXEG-SOFGYWHQSA-N	197.259	3.084	0	40	AGAB	
Cc1ccc([C@H](C)OC(C)C)cc1N	218264754	RAIWVBKWIIPSCF-JTQLQIEISA-N	193.290	3.063	0	40	AGAB	
C[C@@H]1CC[C@H]1CNc1ccccc1	256049927	BZMBYPUWULPJRA-MNOVXSKESA-N	175.275	3.145	0	40	AGAB	
C1CCC(CC[C@@H]2CCCN2)CC1	3732362	OAVYCDIPKWSKAX-LBPRGKRZSA-N	181.323	3.099	0	40	AGAB	in-vitro
C/C=C(\F)c1ccccc1	72265665	FZERQJJTOWFQIE-MBXJOHMKSA-N	136.169	3.017	0	40	AGAB	
Cc1ccsc1-c1ccccn1	95728145	GHUWFAJUEIWAHH-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CSc1cc(C)c(F)c(C)c1	95740332	IVDAILVWVBSNOJ-UHFFFAOYSA-N	170.252	3.164	0	40	AGAB	
CCC(=O)[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C	103212539	AXUJIBUIVAMGGL-OPQQBVKSSA-N	194.318	3.428	0	40	AGAB	
Cc1ccc(C(=O)C(C)(C)C)c(F)c1	149780613	OKCTWGNHBAEWJH-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
Clc1cnccc1-c1ccccc1	2599073	FVAFHXOWOYVPIV-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CCCCNc1ccccc1C	4558891	NSTOKAMMRZTATB-UHFFFAOYSA-N	163.264	3.207	0	40	AGAB	
CCCN[C@@H](CC)c1ccccc1F	52898048	DCKGWZQNLYXFAP-LBPRGKRZSA-N	195.281	3.276	0	40	AGAB	
C[C@H](O)c1ccccc1-c1ccccc1	1654197	ZCJANMPFIVCFCY-NSHDSACASA-N	198.265	3.407	0	40	AGAB	in-vitro
CC[C@]1(C)CCCC(C)(C)O1	3846247	JDKRLJFUBFYERJ-SNVBAGLBSA-N	156.269	3.134	0	40	AGAB	
Cc1c(F)cccc1NC1CCCC1	43319385	PSUMWWBPIIDVME-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
CCc1cc(C)cc(CC)c1	1691035	HILAULICMJUOLK-UHFFFAOYSA-N	148.249	3.120	0	40	AGAB	
C[C@H]1CC(C)(C)C[C@@H]1C	2545190	OWHFMVURUNNXMJ-YUMQZZPRSA-N	126.243	3.079	0	40	AGAB	
C[C@H]1CC=C2C[C@H](O)CC[C@]2(C)[C@@H]1C	5014727	YYLHWDZLSYWUAF-XKAARJIMSA-N	194.318	3.140	0	40	AGAB	
N[C@H](CC1CCCC1)c1ccccc1	19415363	OXMIGFICANIVEU-CYBMUJFWSA-N	189.302	3.267	0	40	AGAB	in-vitro
CC1[C@H]2CC3C[C@@H]1CC(C)(C3)C2	63767567	MUQFEEYWQQZABK-AWDSCPMSSA-N	164.292	3.469	0	40	AGAB	
CC[C@@H](C)C[C@H](C)CC	2040178	DZJTZGHZAWTWGA-RKDXNWHRSA-N	128.259	3.469	0	40	AGAB	
C/C=C(\C)CCCC	2512473	OFKLSPUVNMOIJB-VMPITWQZSA-N	112.216	3.143	0	40	AGAB	in-vitro
C[C@@H]1CC[C@@H]2Nc3ccccc3[C@@H]2C1	4366108	SODRAWBDYLZLOQ-CDMKHQONSA-N	187.286	3.384	0	40	AGAB	
CC(C)c1cc(N)cc(C(C)C)c1O	333509	OIYNNJHEBQIVIJ-UHFFFAOYSA-N	193.290	3.221	0	40	AGAB	in-vitro
CC[C@@H](C)C1CCC(OC(C)=O)CC1	1866917	MTAVLVUHWXNUTH-OIKLOGQESA-N	198.306	3.154	0	40	AGAB	
CCCN[C@H](C)c1ccccc1Cl	19807382	YSKIAPOYZNYIMV-SECBINFHSA-N	197.709	3.401	0	40	AGAB	
CC[C@@H](C)Nc1ccc(C)cc1F	20371440	LPJWECNKVACUNL-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
CCC[C@@](C)(O)c1cc(C)ccc1C	50014395	CIMGECJPCXHYGG-CYBMUJFWSA-N	192.302	3.311	0	40	AGAB	
CCC[C@H](O)c1cc(C)c(F)c(C)c1	83685398	VTLRQOQVKVKUSA-NSHDSACASA-N	196.265	3.276	0	40	AGAB	
Cc1cc(F)cc(C(=O)C2CCC2)c1	86693003	SXBDLBVZQGEAAF-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
C[Si](C)(C)[C@H]1Cc2ccccc21	195809203	ZWQIAPULQYYCDK-NSHDSACASA-N	176.335	3.204	0	40	AGAB	
CC[C@@H](CC(C)C)C(=O)OC(C)C	1672079	UOQLOXAFGSFQEK-JTQLQIEISA-N	186.295	3.010	0	40	AGAB	
CC1(C)[C@@H]2CC[C@@]1(C)C1=C2CN=N1	4671515	RUGMZFPDGUWWIA-KCJUWKMLSA-N	176.263	3.162	0	40	AGAB	
CC1=Nc2cc(C)ccc2N[C@@H](C)C1	5798946	POBMPSRWVFUGSR-VIFPVBQESA-N	188.274	3.292	0	40	AGAB	
CCC/C=C\COC(=O)CCCCC	20231696	UQPLEMTXCSYMEK-CLFYSBASSA-N	198.306	3.466	0	40	AGAB	
C1CCC(CCC2CCNCC2)CC1	51690004	OKKFUFHNPJPJCK-UHFFFAOYSA-N	195.350	3.347	0	40	AGAB	
CCCN1CCC[C@H]1c1ccsc1	72221685	BICZITJYDDCYQB-NSHDSACASA-N	195.331	3.295	0	40	AGAB	
CCCc1cnc(C(C)C)nc1Cl	96529184	OBEUAPFOAGIGNP-UHFFFAOYSA-N	198.697	3.206	0	40	AGAB	
CCCC[C@@H](CC)C[C@H](O)CC	2508083	DWMKGYOHPSYFCS-GHMZBOCLSA-N	172.312	3.364	0	40	AGAB	
Cc1cc2ccc3ncccc3c2[nH]1	3999956	DSDWWQYASMFDDP-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	biogenic
CC1(O)CCC(c2ccccc2)CC1	36372745	TUIFOAUPMVTQPS-UHFFFAOYSA-N	190.286	3.095	0	40	AGAB	
O[C@@H](c1ccccc1)[C@H]1CC=CCC1	1681247	JDRIHMPNNKBFBP-STQMWFEESA-N	188.270	3.076	0	40	AGAB	
CCC(=O)c1ccc(F)c(Cl)c1	2512395	LHPIDZXCWYJUDU-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
COc1ccccc1-c1cccs1	16945850	QRNCSFYYBGVITK-UHFFFAOYSA-N	190.267	3.424	0	40	AGAB	
CC(C)(C)c1cccc(O)c1Cl	95709914	DWOKJMQGRUJFJK-UHFFFAOYSA-N	184.666	3.343	0	40	AGAB	
Cc1cc(C)c(C(=O)C(F)F)cc1C	95917401	MQKPRXAFLATJJB-UHFFFAOYSA-N	198.212	3.060	0	40	AGAB	
CC(=O)O[C@H]1C[C@H](C(C)C)CC[C@H]1C	5732783	JAKFDYGDDRCJLY-JLLWLGSASA-N	198.306	3.010	0	40	AGAB	
Cc1ccc(C(=O)CC(C)C)s1	36942730	PINZRXZHXYSNCU-UHFFFAOYSA-N	182.288	3.285	0	40	AGAB	
CC[C@@H](C)NCc1ccc(F)c(C)c1	50544479	RNQAFLBBSRBEFA-SNVBAGLBSA-N	195.281	3.022	0	40	AGAB	
O=C1CCC[C@H]1c1ccccc1Cl	60710875	PUZOTYDHLWXFFP-VIFPVBQESA-N	194.661	3.177	0	40	AGAB	in-vitro
C1=CC2(CC2)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2	169505020	FANZXNHDKGULED-QCNOEVLYSA-N	184.282	3.165	0	40	AGAB	
Cc1cccc(C(=O)C2CCC2)c1C	2514319	KZGKDKPRWOAODJ-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
C[C@H]1C=C[C@H]2c3ccccc3O[C@]12C	4024317	GPYVCGFOYDNRIE-XHVZSJERSA-N	186.254	3.127	0	40	AGAB	
CO[C@H]1CC[C@H](C(C)C)[C@@H](C)C1	4429368	HHVPUWMVUPTRPR-GARJFASQSA-N	170.296	3.094	0	40	AGAB	
c1cc2c(s1)Cc1sccc1-2	5949503	BSHCQCQFFCOGEC-UHFFFAOYSA-N	178.281	3.381	0	40	AGAB	
Cc1ccc([C@@H](C)NC2CC2)cc1C	19267372	LQWUZZYWHGAAQO-LLVKDONJSA-N	189.302	3.116	0	40	AGAB	
Cc1cnc(-c2ccccc2)c(C)c1	32222097	GGPHNFIDPNYSPE-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CCC(=O)c1cc(C)ccc1Cl	36180041	BNPFVNLMQJDMDD-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CCCNC1CCC(C(C)C)CC1	54554354	DACVGRQGCHOILY-UHFFFAOYSA-N	183.339	3.201	0	40	AGAB	
CCC[C@](C)(O)c1ccccc1CC	95739319	APXMMZWWKCDBPJ-ZDUSSCGKSA-N	192.302	3.257	0	40	AGAB	
O=C1c2cscc2-c2cscc21	139362740	OZRGZXQKNGOGDH-UHFFFAOYSA-N	192.264	3.021	0	40	AGAB	
O=C1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	2116270	FTBHJFJPRKLLAX-JQWIXIFHSA-N	190.286	3.246	0	40	AGAB	biogenic
C[C@H]1CCCC[C@@H]1NC1CCCCC1	19878885	IPQRVOIHJBWUEL-AAEUAGOBSA-N	195.350	3.487	0	40	AGAB	
Cc1cccc(Oc2ccccc2)c1N	39202353	UIYWSRILONNTRY-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	in-vitro
Cc1ccnc(-c2ccsc2)c1	45028394	LEYVUBQZJAYOOV-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CN1c2ccccc2C[C@H]1C(C)(C)C	1027354	MGDLQTNULNSEHV-LBPRGKRZSA-N	189.302	3.094	0	40	AGAB	
CCCCc1ccc([C@@H](C)O)cc1	12506469	IMXTYZIZHGRRMC-SNVBAGLBSA-N	178.275	3.083	0	40	AGAB	
CC[C@@H](NC1CCCCC1)C(C)C	37509869	HLYXXUVRDMNLDD-GFCCVEGCSA-N	183.339	3.343	0	40	AGAB	
CC1(C)CCC(C)(C)C1	2507838	YWYCGTZNHWYQBD-UHFFFAOYSA-N	126.243	3.223	0	40	AGAB	
Cc1ccc(C)c(C(=O)C2CCC2)c1	2514321	YNFYWQWJVBKDNU-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
C[C@H]1C=C[C@H]2c3ccccc3O[C@@]12C	3177881	GPYVCGFOYDNRIE-GAFUQQFSSA-N	186.254	3.127	0	40	AGAB	
CCCCC(=O)c1ccccc1C	21994182	BCMBDNBMSRGBHF-UHFFFAOYSA-N	176.259	3.368	0	40	AGAB	
C[C@@H]1/C=C/CCCCC1	100152745	VGMAAJKEQOXIML-VPIOIWJLSA-N	124.227	3.143	0	40	AGAB	
CCCCN(CCC)CCCC	1591857	VEBPYKMCKZTFPJ-UHFFFAOYSA-N	171.328	3.299	0	40	AGAB	
CC(=O)Nc1ccc(C(C)C)c(C)c1	4105149	SJTSEXLQKZRATO-UHFFFAOYSA-N	191.274	3.077	0	40	AGAB	
CN[C@@H](C)[C@H](C)c1ccc(Cl)cc1	72266610	VKHYOQBLPNDMEW-IUCAKERBSA-N	197.709	3.051	0	40	AGAB	in-vitro
CC/C=C\c1ccccc1	79844434	MPMBRWOOISTHJV-CLTKARDFSA-N	132.206	3.110	0	40	AGAB	
C=Cc1cccc(Cl)c1C	116452750	ZQPOVBPQYZKVSW-UHFFFAOYSA-N	152.624	3.291	0	40	AGAB	
COc1cccc(SC(F)F)c1	604221490	AMXLEXQZSXBGJY-UHFFFAOYSA-N	190.214	3.010	0	40	AGAB	
CCCc1oc(C)cc1CC	1703339	HEBHQEURESVWND-UHFFFAOYSA-N	152.237	3.103	0	40	AGAB	
Cc1cc(C(=O)C(C)(C)C)ccc1F	11631540	FGJZFSVSFIHFQN-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
Cc1cc2nccc(Cl)c2cc1F	1848350446	LGHNPQAOSCFMQA-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
Cc1c(Cl)cnc2ccccc12	6069463	GXLBMEWXUAEPIY-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
CCCCCN[C@H]1CCC[C@H](C)C1	7261393	MKQYLHQDVAUFIW-RYUDHWBXSA-N	183.339	3.345	0	40	AGAB	
FC(F)c1nc2ccccc2s1	39625177	VEWWMGMQZKGYPP-UHFFFAOYSA-N	185.198	3.234	0	40	AGAB	
CC(C)CCn1cnc2ccccc21	500908	VQHDTNKPHBMTIK-UHFFFAOYSA-N	188.274	3.082	0	40	AGAB	
CCC(=O)c1ccc(C2CC2)cc1	2275640	WHBZLGZWRBQYGB-UHFFFAOYSA-N	174.243	3.157	0	40	AGAB	
CSc1cccc(NC(C)C)c1	19900613	MXNVHFHZVPRDCW-UHFFFAOYSA-N	181.304	3.229	0	40	AGAB	
N[C@@H]1CCC[C@@H](c2ccccc2)CC1	77986970	NVBYQZRSPAYDIS-CHWSQXEVSA-N	189.302	3.062	0	40	AGAB	
CCc1cc(S)ccc1Cl	95728989	GXNNBUOGKJZJIX-UHFFFAOYSA-N	172.680	3.191	0	40	AGAB	
CC(=O)CCSc1ccc(C)cc1	34565980	RASAUOWOEXVVAM-UHFFFAOYSA-N	194.299	3.066	0	40	AGAB	
CN[C@@H]1CCCC[C@H]1C1CCCCC1	35014554	ZCJLHKBUYNPWLZ-QWHCGFSZSA-N	195.350	3.345	0	40	AGAB	
C[C@H]1CCC[C@@H](Nc2ccccn2)C1	37256004	CHVPRQHUZNJCFJ-WDEREUQCSA-N	190.290	3.072	0	40	AGAB	
CCOc1ccc2ccsc2c1	1701060	CTZIOFMIHKGJHZ-UHFFFAOYSA-N	178.256	3.300	0	40	AGAB	
CCCCC(=O)Nc1cccc(C)c1	2057618	RTVXANSLXIIIKG-UHFFFAOYSA-N	191.274	3.124	0	40	AGAB	
CC[C@@H](N)c1ccc(C(C)C)cc1	2559439	BJLZRVDZPRNPIM-GFCCVEGCSA-N	177.291	3.220	0	40	AGAB	
Cc1nc2ccccc2cc1Cl	6520506	VKQLIAGIUZPMER-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
CO[C@H]1C[C@@H](C)CC[C@H]1C(C)C	8613253	JDGJLPHFRJNJMN-DCAQKATOSA-N	170.296	3.094	0	40	AGAB	
Clc1cccc(Cl)c1[C@H]1CO1	38363439	OABUMCRYAMBARC-SSDOTTSWSA-N	189.041	3.065	0	40	AGAB	
CN(C)c1ccc(Cl)c(Cl)c1	80340997	IZBRSZXLFMQJOC-UHFFFAOYSA-N	190.073	3.059	0	40	AGAB	
N[C@@H](c1cccc2ccccc12)C1CC1	3739174	JBORQMMLVDXKRU-CQSZACIVSA-N	197.281	3.250	0	40	AGAB	
Fc1cccc(CC(F)(F)F)c1F	66329337	VAYWNVMYEGXERX-UHFFFAOYSA-N	196.118	3.070	0	40	AGAB	
CCCN1CCCC[C@@H]1c1ccoc1	72221614	DBXLVKBKPPLCSW-GFCCVEGCSA-N	193.290	3.217	0	40	AGAB	
CCCOc1ccc(S)cc1C	95732603	YKPFCDCQOURXTB-UHFFFAOYSA-N	182.288	3.073	0	40	AGAB	
CCc1cccc(C(=O)CC(C)C)c1	95739485	PBKXREFHMFVBPG-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	
CCC(=O)[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C	103212535	AXUJIBUIVAMGGL-GIPNMCIBSA-N	194.318	3.428	0	40	AGAB	
c1ccc(C2=N[C@@H]2c2ccccc2)cc1	5048956	GSIWSQWJNJISAA-CYBMUJFWSA-N	193.249	3.231	0	40	AGAB	
CC(=O)CCSc1cccc(C)c1	38996563	JHHAWWADKCXEFU-UHFFFAOYSA-N	194.299	3.066	0	40	AGAB	
Fc1cccc(-c2ccncc2F)c1	47204574	GLICPYNUAJYIEV-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
Cn1cc(C(F)F)c2ccccc21	73641065	NISVJUWNSIYOMS-UHFFFAOYSA-N	181.185	3.116	0	40	AGAB	
O[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	100740880	USLRBUJWLBCXJZ-DRZSPHRISA-N	192.302	3.038	0	40	AGAB	biogenic
CCCCCOC(=O)C(CC)CC	1570880	PQIYTFKEWTVAEE-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	
CC(=O)c1c(F)ccc2ccccc12	1628172	XVUFQQDUAINAHL-UHFFFAOYSA-N	188.201	3.182	0	40	AGAB	
CCOC(=O)C[C@H](C)CC(C)(C)C	2565713	NMZMQQBBZRGLPJ-VIFPVBQESA-N	186.295	3.012	0	40	AGAB	
O=C(O)C1(CC2CCCC2)CCCC1	54632569	KPZUOPNGYIORSR-UHFFFAOYSA-N	196.290	3.212	0	40	AGAB	
Cc1ccc2ccc(C)c(O)c2c1	71489870	GSSCKRKJWCRYLR-UHFFFAOYSA-N	172.227	3.162	0	40	AGAB	
CC(=O)C[C@H]1CC[C@H](C)C1(C)C	95627334	UEQZGOCRHKUAQT-WCBMZHEXSA-N	168.280	3.038	0	40	AGAB	
C[C@@H]1CC[C@@H]2C[C@@H]1C2(C)C	100005773	XOKSLPVRUOBDEW-HLTSFMKQSA-N	138.254	3.079	0	40	AGAB	in-vitro
Cc1ccc2c(C)cc(C)nc2c1	2564338	BRKHLPFAYUUDQC-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	
Cc1[nH]c(=S)n(C2CCCC2)c1C	3888405	MDTFIYLCTDKVBM-UHFFFAOYSA-N	196.319	3.278	0	40	AGAB	in-vitro
COc1cccc(N[C@H](C)C(C)C)c1	19964095	VNTJIPGJYZSQQV-SNVBAGLBSA-N	193.290	3.152	0	40	AGAB	
CCC(F)(F)c1ccc(F)cc1	77011737	FJDUSBNGAGTALL-UHFFFAOYSA-N	174.165	3.328	0	40	AGAB	
CC(C)CN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101548947	BBALRECCICDEIW-ZDEQEGDKSA-N	195.350	3.057	0	40	AGAB	
CCC(C)(C)NCc1cccs1	13717838	UYFSLVUGTQEPPG-UHFFFAOYSA-N	183.320	3.026	0	40	AGAB	
CC(C)(C)C[C@@H](N)c1ccccc1	19421307	XWNKOGFRWAPVGE-LLVKDONJSA-N	177.291	3.123	0	40	AGAB	in-vitro
Cc1cc(Cl)nc(C(F)(F)F)c1	20443884	KAYVWTDOIYYSDL-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	in-vitro
Cc1ccc(CNC(C)(C)C)c(C)c1	22141050	OTFHIZALQHNZCG-UHFFFAOYSA-N	191.318	3.192	0	40	AGAB	
CC1(C)Cc2cccc(Cl)c2O1	32628496	HQNCYHHQGGYKRZ-UHFFFAOYSA-N	182.650	3.054	0	40	AGAB	in-vitro
Cc1ccc(Cl)c2ncccc12	34383546	HWLMKLASYACBEA-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	in-vitro
CSCCOc1cc(C)cc(C)c1	95351463	PTSAQHZMADSJOK-UHFFFAOYSA-N	196.315	3.045	0	40	AGAB	
CC(C)C[C@@H]1C[C@H](O)C[C@H](C(C)C)C1	2295861	MCWJUBQOTUYWAC-XQQFMLRXSA-N	198.350	3.466	0	40	AGAB	
CC(C)(C)c1ccc(N=O)cc1	4721811	YMGWZTZRUVEZFB-UHFFFAOYSA-N	163.220	3.382	0	40	AGAB	
CC[C@](C)(O)Cc1ccc(Cl)cc1	5599163	PFSPKYBBEPZMAL-NSHDSACASA-N	198.693	3.044	0	40	AGAB	
Cc1nc2ccccc2c(C)c1C	8768978	VBCFHWSPNHEYGE-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	in-vitro
CC(C)Nc1cnc2ccccc2c1	36990062	PVIQJPNURFLZSD-UHFFFAOYSA-N	186.258	3.055	0	40	AGAB	in-vitro
CCCCC(=O)CCC(C)C	2564084	YITHWSJQOVKDGI-UHFFFAOYSA-N	156.269	3.182	0	40	AGAB	
Cc1cc(=S)c2ccccc2[nH]1	8462088	FQKLIBNGRKRDCL-UHFFFAOYSA-N	175.256	3.206	0	40	AGAB	in-vitro
c1ccc2c3c(ccc2c1)CCCN3	22170238	FXYNGXZHZGJYPD-UHFFFAOYSA-N	183.254	3.198	0	40	AGAB	
CC(C)Nc1ccccc1OC(C)C	32008857	OHPRONFTYBGAHB-UHFFFAOYSA-N	193.290	3.294	0	40	AGAB	
CCSc1cc(F)c(F)c(F)c1	95729642	PPJYDLVBYLDHGA-UHFFFAOYSA-N	192.205	3.216	0	40	AGAB	
CCC(/C=C/Cl)CC	216765540	JERBVIOKHSFNAG-AATRIKPKSA-N	132.634	3.175	0	40	AGAB	
CCn1cnc2cccc3cccc1c32	198685	CQHQYCYSGAZQKE-UHFFFAOYSA-N	196.253	3.209	0	40	AGAB	
CN(C)Cc1ccc(C(C)(C)C)cc1	1755792	NLVFHLWFCBHNDQ-UHFFFAOYSA-N	191.318	3.046	0	40	AGAB	
COc1ccccc1[C@@H]1C=CCC1	3204860	IIIJTTHOMBXFKA-SNVBAGLBSA-N	174.243	3.129	0	40	AGAB	
CCCc1ccc([C@H](N)C(C)C)cc1	4207198	DRTBCQLCEWEVLT-CYBMUJFWSA-N	191.318	3.295	0	40	AGAB	in-vitro
Fc1ccc(-c2c[nH]c(=S)o2)cc1	12505090	DPACSQVMBJOBAK-UHFFFAOYSA-N	195.218	3.143	0	40	AGAB	in-vitro
Clc1cccnc1-c1ccccc1	14982461	SSCRJKGDVZGMCF-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CC(C)Nc1ccc(F)cc1Cl	26516318	HJLMLHVQHAIPQS-UHFFFAOYSA-N	187.645	3.299	0	40	AGAB	in-vitro
FC1(F)CC(OCc2ccccc2)C1	96032446	FAMVCMFMKPHCPH-UHFFFAOYSA-N	198.212	3.001	0	40	AGAB	
Cc1cc(Cl)c(Cl)c(C=O)c1	97758863	IVGBENCKKVTOFF-UHFFFAOYSA-N	189.041	3.114	0	40	AGAB	
CC(C)CCC[C@@H](C)CCC(=O)O	12495942	VZPIUNDOWLDCTC-SNVBAGLBSA-N	186.295	3.314	0	40	AGAB	endogenous,in-man
Cc1ccc(C(=O)C2CC2)c(Cl)c1	39414839	INYPSANNSHXQLW-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
c1cnc2cc(C3CC3)ccc2c1	201705968	QJAOJQZEGQWLQS-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
c1cc2c(s1)-c1cscc1C2	204943484	LRAXVZXQRVYMKJ-UHFFFAOYSA-N	178.281	3.381	0	40	AGAB	
CCCOC(=O)CCC1CCCCC1	1696881	VJHKCGDZSIWOCT-UHFFFAOYSA-N	198.306	3.300	0	40	AGAB	in-vitro
C[C@]12CC[C@H](CC1(Cl)Cl)C2	1854910	KEBQSKUALBYPQJ-NKWVEPMBSA-N	179.090	3.370	0	40	AGAB	
CCC[C@@](C)(Cl)CC	2528225	UTKDCNDVTOWUHW-ZETCQYMHSA-N	134.650	3.194	0	40	AGAB	
CCc1c(C(C)=O)oc2ccccc12	3888016	UZSCWWHVZCNFKQ-UHFFFAOYSA-N	188.226	3.198	0	40	AGAB	in-vitro
Cc1ccc(C(C)(C)C[C@H](C)N)cc1	11631330	CXQKDNDLJVYWPE-NSHDSACASA-N	191.318	3.010	0	40	AGAB	
CC(C)[C@@H](C)Nc1ccccc1	19879401	HLYASKUOTVQVGX-SNVBAGLBSA-N	163.264	3.143	0	40	AGAB	in-vitro
CC[C@@H](O)Cc1ccc(C(C)C)cc1	53784352	DSAJUPPTZZANEN-CYBMUJFWSA-N	192.302	3.123	0	40	AGAB	
FC(F)c1ccc(Cl)nc1Cl	77012069	AODCNGJAAUFOII-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
C1=C[C@H](C2CCCC2)CC1	2507846	UWHATVBKIRLRTB-VIFPVBQESA-N	136.238	3.143	0	40	AGAB	
CC[C@@]1(O)C[C@H](C(C)C)CC[C@@H]1C	3846055	FYXDEQMOXSLBQT-QJPTWQEYSA-N	184.323	3.220	0	40	AGAB	
CCCc1noc2ccc(C)cc12	5432153	ZZAZHBJHZBFKNN-UHFFFAOYSA-N	175.231	3.089	0	40	AGAB	
CCCc1ccc2cc(O)ccc2c1	6130133	AWQKULXTGASLSW-UHFFFAOYSA-N	186.254	3.498	0	40	AGAB	in-vitro
CC(C)n1ccc2ccccc21	6245663	JDFIJVJKRTZYCK-UHFFFAOYSA-N	159.232	3.222	0	40	AGAB	
CSc1cccc(NCC(C)C)c1	19900533	WRCTVUOBZUBFFE-UHFFFAOYSA-N	195.331	3.476	0	40	AGAB	
CCCNc1cccc2ncccc12	19906884	TUTDNXGYSBDFKR-UHFFFAOYSA-N	186.258	3.057	0	40	AGAB	
Cc1cc(C)c(CNC(C)C)cc1C	34990807	CPMDGMLDZDDWJD-UHFFFAOYSA-N	191.318	3.110	0	40	AGAB	
CCN1CCCC[C@H]1c1cccs1	72221651	URTJQUNPZXBLLW-JTQLQIEISA-N	195.331	3.295	0	40	AGAB	
C[C@H]1C[C@@H](C)c2ccccc21	104042036	IIJUYSSJMAITHJ-DTORHVGOSA-N	146.233	3.297	0	40	AGAB	
C/C(=C\c1ccccc1)C(F)F	104096512	JVSKXQCDCUAOBN-BQYQJAHWSA-N	168.186	3.355	0	40	AGAB	
CCC(=O)O[C@H](CC)c1ccccc1	1652128	UASJQYHJNWDKCT-LLVKDONJSA-N	192.258	3.091	0	40	AGAB	
COc1cccc(C2=CCCC2)c1	1706554	BCDTYFAPZNYGHN-UHFFFAOYSA-N	174.243	3.263	0	40	AGAB	
CCC[C@H](C)CCCCCC(=O)O	3074793	YEHCRJVIRISVRJ-JTQLQIEISA-N	186.295	3.458	0	40	AGAB	biogenic
CCC[C@H](NC1CC1)c1ccccc1	19506067	BAGCRHNFMXYNTR-ZDUSSCGKSA-N	189.302	3.280	0	40	AGAB	
CC[C@@H](C)Nc1ccccc1F	19772285	YHLXCYHEGHDTEM-MRVPVSSYSA-N	167.227	3.036	0	40	AGAB	
O=C(O)c1ccc2c3c(cccc13)C=C2	71617761	CZVILAASJKYMAM-UHFFFAOYSA-N	196.205	3.022	0	40	AGAB	in-vitro
CCCCC(=O)c1cccc(F)c1F	86315069	BQHAPDOGDPSALH-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
CCCCCCc1ccco1	2510293	XBLCAKKYMZVLPU-UHFFFAOYSA-N	152.237	3.402	0	40	AGAB	endogenous,in-man
c1ccc(-c2cc3ccccc3o2)nc1	15084532	DZYGAGZGZOLVCI-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	
CC(C)N[C@@H](C)c1cc(F)ccc1F	19880888	AXTPWMDRHUSTJO-QMMMGPOBSA-N	199.244	3.024	0	40	AGAB	
CC[C@@H](C)CNc1c(F)cccc1F	20476026	PAFYKCYLXBJKNF-MRVPVSSYSA-N	199.244	3.423	0	40	AGAB	
CCCCC[C@@H](CC)CC(=O)O	39597053	DGZZHLSSAUIDSX-SECBINFHSA-N	172.268	3.068	0	40	AGAB	
CCOc1ccccc1N[C@@H](C)CC	19772345	FTWFPCUYDUKCQG-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
CC[C@@H](C)[C@H](N)c1ccc(Cl)cc1	19804101	WHVMBRDHYOGMIZ-KCJUWKMLSA-N	197.709	3.386	0	40	AGAB	in-vitro
CCC[C@H](CC)CC(=O)c1ncco1	43210545	FDDHKQDUVYSDBK-VIFPVBQESA-N	195.262	3.074	0	40	AGAB	
CC[C@H](O)c1ccc(C(C)C)cc1	2003148	NUNYALSGVAYXDW-LBPRGKRZSA-N	178.275	3.253	0	40	AGAB	
CC[C@@](C)(O)c1c(C)cc(C)cc1C	95739049	CGNJTZNDOPHYKF-CYBMUJFWSA-N	192.302	3.229	0	40	AGAB	
CCCNc1ccccc1CC	19956814	HRECXDAXWNCBBP-UHFFFAOYSA-N	163.264	3.071	0	40	AGAB	
CCCC[C@@H](CCC)C(C)=O	43502145	ZWNKACLCRAWPMO-SNVBAGLBSA-N	156.269	3.182	0	40	AGAB	
Cc1cc(CN)ccc1-c1ccccc1	83824796	GTDPGPWRQIYZHO-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	in-vitro
CCCCOc1ccc(C)cc1S	95732669	VWBQBXGOWIGYGQ-UHFFFAOYSA-N	196.315	3.463	0	40	AGAB	
Cc1cc(C(C)(C)O)cc(C)c1Cl	95739215	CVIPIWMQZKWTQO-UHFFFAOYSA-N	198.693	3.184	0	40	AGAB	
Fc1c(Cl)cccc1-c1ccc[nH]1	953057228	TUPUSZIOLMFVIO-UHFFFAOYSA-N	195.624	3.474	0	40	AGAB	
C[C@@H]1CCCC[C@@H]1NC1CCCCC1	19878884	IPQRVOIHJBWUEL-YPMHNXCESA-N	195.350	3.487	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1ccc(C)cc1	19882006	RZAQGESWNUCEEY-RYUDHWBXSA-N	191.318	3.444	0	40	AGAB	
CCCc1ccc(NC(C)C)cc1	19984866	PRFAXJBTCFICSJ-UHFFFAOYSA-N	177.291	3.459	0	40	AGAB	
Fc1ccc(C(F)(F)C2CC2)cc1	77011807	ANDRDMBZTIJWGD-UHFFFAOYSA-N	186.176	3.328	0	40	AGAB	
CCCC/C=C/CCCCOC(C)=O	1996277	VTUFOIHYMMMNOM-VOTSOKGWSA-N	198.306	3.466	0	40	AGAB	in-vitro
CC[C@](C)(OC)c1ccc(C)cc1	3846238	IEJGBLWKIGEYRD-LBPRGKRZSA-N	178.275	3.267	0	40	AGAB	
CCCSc1ccc([C@H](C)O)cc1	41166384	FWECRCPFXIMQHI-VIFPVBQESA-N	196.315	3.242	0	40	AGAB	
CCCCC[C@H](C)CC(C)=O	43502122	JBYKHOKWOUCUDJ-VIFPVBQESA-N	156.269	3.182	0	40	AGAB	
CC[C@H](C)c1ccc(C=O)cc1	70187360	IWOPTUDRCTVKBD-VIFPVBQESA-N	162.232	3.013	0	40	AGAB	
CCCCN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101552322	LQTRUQFPXCKSSH-VOAKCMCISA-N	195.350	3.201	0	40	AGAB	
Cc1cc(C(C)C)c(C)c(Cl)n1	1857775540	BBXDAYPTEYUVAM-UHFFFAOYSA-N	183.682	3.475	0	40	AGAB	
CC(C)(C)c1cnc(C(C)(C)C)cn1	2513854	NMMZWWJVCYMQAI-UHFFFAOYSA-N	192.306	3.072	0	40	AGAB	
CC(C)N[C@@H](C)c1ccc(Cl)cc1	19880516	HRPCFEDRCYPHEZ-VIFPVBQESA-N	197.709	3.399	0	40	AGAB	
Cc1cc(Cl)ccc1NC(C)C	20095189	ICKAZDCJYBVRNR-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
O=C1CCCCc2cc(Cl)ccc21	34104143	IJVMAZHBJAEZEB-UHFFFAOYSA-N	194.661	3.249	0	40	AGAB	in-vitro
CCCCN[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101552340	LQTRUQFPXCKSSH-ZDEQEGDKSA-N	195.350	3.201	0	40	AGAB	
Cc1ccc(N2[C@@H](C)CC[C@@H]2C)cc1	2575720	OHIJQLBIZQGOKQ-RYUDHWBXSA-N	189.302	3.372	0	40	AGAB	
O=[N+]([O-])/C=C\c1cccc2ccccc12	16921613	HNRGHIXNKWOUEO-HJWRWDBZSA-N	199.209	3.087	0	40	AGAB	
CCCCNc1cc(C)ccc1OC	19914541	MWTMTSTYAPRRDZ-UHFFFAOYSA-N	193.290	3.216	0	40	AGAB	
CC[C@@H](C)[C@H](C)NC1CCCCC1	20085378	JEZQTLPBYNVMPT-MNOVXSKESA-N	183.339	3.343	0	40	AGAB	
CC(C)CC(=O)c1c(F)cccc1F	69758952	HGUHYSOJOJPPCM-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CSc1cccc(SC(C)=O)c1	95731009	CXYAWBBKRJGHDN-UHFFFAOYSA-N	198.312	3.047	0	40	AGAB	
Cc1cc(S)ccc1OCC(C)C	95732600	DABITIDINOFZLP-UHFFFAOYSA-N	196.315	3.319	0	40	AGAB	
CC1=CC=C(C)[C@@H]2CCC[C@@H]12	95871236	FCJODMZQHXZXAN-QWRGUYRKSA-N	148.249	3.309	0	40	AGAB	
CC[C@@H](C)OCc1ccccc1	1696785	LCQVWUUQYVVDLN-SNVBAGLBSA-N	164.248	3.002	0	40	AGAB	
Oc1ccc(CCc2ccccc2)cc1	1670949	YTLSTADDHMJUMW-UHFFFAOYSA-N	198.265	3.177	0	40	AGAB	in-vitro
Cc1ccc(O)c([C@@H]2C=CCC2)c1	2044238	QRXFMXZJSRXUFB-SNVBAGLBSA-N	174.243	3.134	0	40	AGAB	
CCCCCC[C@@H]1OCC[C@@H](C)O1	4410600	WHAXQUXICKDLJD-GHMZBOCLSA-N	186.295	3.108	0	40	AGAB	
CCCCCN[C@@H]1CCCC[C@@H]1C	7261372	MYAYMPPVDZMHOS-NWDGAFQWSA-N	183.339	3.345	0	40	AGAB	
C/C=C/c1ccc2ccccc2n1	11535640	NJEPMWNTUJFVTQ-GORDUTHDSA-N	169.227	3.268	0	40	AGAB	biogenic,in-vitro
CCCCNCc1ccc(C)c(F)c1	37855536	UKLTWYVBRJUEDU-UHFFFAOYSA-N	195.281	3.024	0	40	AGAB	
C[C@H](O)c1cc(Cl)cc(Cl)c1	62719894	URTUBSJCDSAWGE-YFKPBYRVSA-N	191.057	3.047	0	40	AGAB	
CC1(C)CC(C)(C)c2cc(N)ccc21	83255342	ORHXXKRAXJPFIC-UHFFFAOYSA-N	189.302	3.228	0	40	AGAB	in-vitro
COc1ccc(C(C)C)c(C)c1	1583784	KKKUFKDKLVOPHP-UHFFFAOYSA-N	164.248	3.127	0	40	AGAB	
CC[C@H](C)Oc1cc(Cl)ccc1N	51609147	XSCFLOFDSYWITQ-ZETCQYMHSA-N	199.681	3.100	0	40	AGAB	
CC1(C)C2CC3CC(C2)CC1C3	71609678	KOLCSQBNCFAWAM-UHFFFAOYSA-N	164.292	3.469	0	40	AGAB	
CCO[C@H](C)c1ccc(S)cc1	72220244	QIGMJOVGFGXJGZ-MRVPVSSYSA-N	182.288	3.073	0	40	AGAB	
CCc1ccc(CC)c(C(C)=O)c1	1841013	XCNCPXSQWCEGBQ-UHFFFAOYSA-N	176.259	3.014	0	40	AGAB	
CCCCCCc1ccc(CN)cc1	2524624	OJKANOMRJNKQRV-UHFFFAOYSA-N	191.318	3.268	0	40	AGAB	
CC[C@H](C)CN[C@@H]1CCCC[C@@H]1C	21505884	CMHJODCOLJHWPV-SDDRHHMPSA-N	183.339	3.201	0	40	AGAB	
CCc1cc(Br)cs1	39291202	WQAHNJBJOOVOIQ-UHFFFAOYSA-N	191.093	3.073	0	40	AGAB	
CCc1cc([C@@H](O)CC)ccc1Cl	95729389	RXUVETRPVDXZQN-NSHDSACASA-N	198.693	3.346	0	40	AGAB	
CCCCC[C@]1(C)OCC[C@H](C)O1	1677961	SQOUCGMOYCMFJZ-WDEREUQCSA-N	186.295	3.108	0	40	AGAB	
Cc1cc(F)cc(C)c1Cl	2540182	MVJOCJGXPDHQEN-UHFFFAOYSA-N	158.603	3.096	0	40	AGAB	
CC[C@H](C)Nc1cc(F)ccc1F	19907920	UVLSMGRSVYAZDL-ZETCQYMHSA-N	185.217	3.175	0	40	AGAB	
c1ccc(-c2cc3cccnc3[nH]2)cc1	32233020	PPWLAQVKIFDULF-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
COc1ccc2c(C)cccc2c1	38392012	ZWMAEUZECUPGJH-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
N[C@@H](c1ccccc1F)C1CCCC1	41206261	AVWCONKYUKOBNC-GFCCVEGCSA-N	193.265	3.016	0	40	AGAB	in-vitro
CSc1ccc(Cl)s1	95729809	GUNLKGKZGKYEMY-UHFFFAOYSA-N	164.682	3.123	0	40	AGAB	
O=C(c1cc(F)ccc1Cl)C1CC1	95731417	DGCOEFZFYKLDLD-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
C1=CC2(CC2)[C@H]2[C@@H]3[C@H]4C[C@H]4[C@@H]([C@@H]12)C31CC1	169683793	FAKMKFOVSMUNOO-LYUGOTMTSA-N	198.309	3.245	0	40	AGAB	
CC1=CC[C@@H]2C[C@H]1[C@H](C)OC2(C)C	4027105	CBQGOGNKLHCXDV-HBNTYKKESA-N	180.291	3.156	0	40	AGAB	biogenic
CCSc1ccc(F)c(F)c1	95729680	BNNODOKIFBGTSK-UHFFFAOYSA-N	174.215	3.077	0	40	AGAB	
CC1=CC(C)(C)c2ccccc21	2528288	GFQUBQQRVARIRW-UHFFFAOYSA-N	158.244	3.381	0	40	AGAB	
CC12CC3(C)CC(C)(C1)CC(O)(C2)C3	3896859	DVKFVAJDHKVYLK-UHFFFAOYSA-N	194.318	3.118	0	40	AGAB	
CCCCCN[C@@H]1CCC[C@H](C)C1	7261374	MKQYLHQDVAUFIW-NWDGAFQWSA-N	183.339	3.345	0	40	AGAB	
C[C@@H](NCC1CCC1)c1ccccc1	37180150	WWHFXZPZKIRVOJ-LLVKDONJSA-N	189.302	3.137	0	40	AGAB	in-vitro
N[C@@H]1CCCC[C@H]1CC1CCCC1	42401723	VGKVSISPFMJALL-NWDGAFQWSA-N	181.323	3.084	0	40	AGAB	in-vitro
Cc1cc(Cl)cc2[nH]ccc12	14984637	XHOALJZWZGCQJS-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	in-vitro
CC(C)N[C@H](C)c1cccc(Cl)c1	19880934	IDEIRJKKEKDZEH-SECBINFHSA-N	197.709	3.399	0	40	AGAB	
CC(F)(F)c1cccc(F)c1F	66330536	NBFFWRAEJCOERY-UHFFFAOYSA-N	178.128	3.077	0	40	AGAB	
C/C=C\CCC/C=C\C	91368859	MAMCJGWPGQJKLS-GLIMQPGKSA-N	124.227	3.309	0	40	AGAB	
C=COC(=O)[C@](C)(CC)CC(C)C	1767602	MYQUUCRFCCCNOW-LLVKDONJSA-N	184.279	3.136	0	40	AGAB	
O=Cc1cccc(-c2cccs2)c1	2525129	NTHCVKPOWDMRGY-UHFFFAOYSA-N	188.251	3.228	0	40	AGAB	in-vitro
COc1ccc2c(c1)[C@@H]1C[C@H]2C=C1C	39319397	LOIFNOUUBMQSGS-BXKDBHETSA-N	186.254	3.226	0	40	AGAB	
CC[C@H](C)c1ccc(OC)c(C=O)c1	42784130	RUNRWJJIDVWRIQ-VIFPVBQESA-N	192.258	3.021	0	40	AGAB	in-vitro
CCCCC(F)(F)C(F)(F)F	88241156	YVTUKCQAIFPUQE-UHFFFAOYSA-N	176.128	3.374	0	40	AGAB	
CCCC(=O)c1ccccc1SC	164035102	BFLQJAHALRCLRK-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CCCC[C@@H](CC)C(=O)OCCC	2564091	IHIQOKFJGANDOX-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
CC[C@@H](O)c1ccc2ccccc2c1	5599384	GYGXCXXVEPTSQL-CYBMUJFWSA-N	186.254	3.283	0	40	AGAB	
Cc1ccc(CNCC(C)C)cc1C	34991111	JQNHUGMJQUBJKK-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	
C[C@@H]1CCCCN1Cc1ccccc1	38416401	IGOHZRWAEINEMC-GFCCVEGCSA-N	189.302	3.061	0	40	AGAB	
CC(=O)C[C@@H]1CC[C@@H](C)C1(C)C	95627335	UEQZGOCRHKUAQT-SCZZXKLOSA-N	168.280	3.038	0	40	AGAB	
C/C=C(\C)c1ccccc1	1587695	UGUYQBMBIJFNRM-YCRREMRBSA-N	132.206	3.110	0	40	AGAB	
Cc1ccc(NC(C)C)c(C)c1	19772195	PWKISCHZJJFHIE-UHFFFAOYSA-N	163.264	3.124	0	40	AGAB	in-vitro
CC1=Cc2ccccc2CC1	96330934	LJMXZKYACOOCMW-UHFFFAOYSA-N	144.217	3.036	0	40	AGAB	
O=C(c1ccc(Cl)c(F)c1)C1CC1	2514281	PVIKVCBFWPACDN-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
N[C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1	3882994	RNIDTNZHNRWZFL-WXHSDQCUSA-N	191.318	3.004	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1ccccc1F	19882182	BGMWTBZPONRDDP-NXEZZACHSA-N	195.281	3.275	0	40	AGAB	
C[C@@H]1CCC[C@H](Nc2ccccn2)C1	37255998	CHVPRQHUZNJCFJ-MNOVXSKESA-N	190.290	3.072	0	40	AGAB	
COc1ccc(Cl)c(C2CC2)c1	238374627	AIMKXUXVPJOMEP-UHFFFAOYSA-N	182.650	3.226	0	40	AGAB	in-vitro
Cc1cc([C@@H](C)O)cc(C)c1Cl	95729037	DAXWKGHSAYNCRF-MRVPVSSYSA-N	184.666	3.010	0	40	AGAB	
CCCCNc1cc(F)ccc1C	19953710	RILFQJWTRLZPLU-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
CC[C@H](C)[C@@H](C)NCCC(C)C	20088727	RKNMFPKTFWSURB-WDEREUQCSA-N	171.328	3.057	0	40	AGAB	
CC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1	32009103	HIEVOMXOJBBJHH-MNOVXSKESA-N	194.661	3.033	0	40	AGAB	
CCCCC[C@H](O)[C@@H](C)CCC	5225266	IWDFXEWIRIPTIB-QWRGUYRKSA-N	172.312	3.364	0	40	AGAB	
N[C@@H](c1cccc(F)c1)C1CCCC1	37466109	SEVSBNYOVVORBB-GFCCVEGCSA-N	193.265	3.016	0	40	AGAB	in-vitro
CCCCC[C@@H](CC)C(=O)OCC	43503646	ZDAVQPOSWCQTLX-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
C=Cc1ccc([C@H]2C[C@@H]2C)o1	62712711	LMLGPINTVUAKHH-CBAPKCEASA-N	148.205	3.046	0	40	AGAB	
CCc1c(C=O)c(C)n(C(C)C)c1C	22122146	ZDPOLSNBIUTVNI-UHFFFAOYSA-N	193.290	3.061	0	40	AGAB	
CCOc1c(Cl)cccc1Cl	32201972	LGYIEPRJZUCDAY-UHFFFAOYSA-N	191.057	3.392	0	40	AGAB	
Cc1ccc(C(C)(F)F)cc1	72265631	QNMYSHCXLYKTPQ-UHFFFAOYSA-N	156.175	3.107	0	40	AGAB	
CCC1(CC)COC2(CCCC2)OC1	1652152	AVYFVRYRVGCPKI-UHFFFAOYSA-N	198.306	3.110	0	40	AGAB	
CCC(C)(C)C(=O)c1ccccc1F	2514204	PWRFZWXSNABNGM-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)(C)C(=O)c1cccc(F)c1	2514235	UQSOTBCAPUHYBF-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	in-vitro
CC(C)(C)[C@H]1CCCC(=O)CC1	4962842	PDCFNNIMYIKGMD-VIFPVBQESA-N	168.280	3.182	0	40	AGAB	in-vitro
CCCC[C@H](CO)Cc1ccccc1	5784365	XJYQKMILKRZVRO-ZDUSSCGKSA-N	192.302	3.028	0	40	AGAB	
CCC[C@H](C)C(=O)c1cccs1	36942484	FMECMSWIDMWXDK-QMMMGPOBSA-N	182.288	3.367	0	40	AGAB	
CC(C)Sc1ccc([C@@H](C)N)cc1	37492262	LRDXHVBIGLAVCI-SECBINFHSA-N	195.331	3.207	0	40	AGAB	in-vitro
CC[C@@](C)(O)c1ccccc1C(C)C	95738990	LYTOOPPDIXHHHL-CYBMUJFWSA-N	192.302	3.428	0	40	AGAB	
CC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1	1387754	UBHKMDYUOAVGAN-QWRGUYRKSA-N	194.661	3.033	0	40	AGAB	
CC[C@@H](C)Nc1ccc2c(c1)CCC2	19913988	GXZVIYCWXCXSNJ-SNVBAGLBSA-N	189.302	3.386	0	40	AGAB	
Cc1cccc(Oc2cccc(N)c2)c1	82703561	MQHARMNTKNAABO-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	in-vitro
CCC[C@@](C)(O)c1ccc(F)c(C)c1	86336423	GZLMUGSWMQQKBW-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
C[C@@H]1[C@H]2CC[C@H](C2)C1(C)C	1664356	XETQTCAMTVHYPO-HRDYMLBCSA-N	138.254	3.079	0	40	AGAB	
CC(C)NP(=O)(C(C)C)C(C)C	2742831	ZCRUOHHVBDXTOY-UHFFFAOYSA-N	191.255	3.079	0	40	AGAB	
CCNc1ccc(C)cc1Cl	20359194	MRULNKGYQCBQPZ-UHFFFAOYSA-N	169.655	3.080	0	40	AGAB	
c1ccc2c(c1)[nH]c1sccc12	38301637	FFRYBJUZUCTFGC-UHFFFAOYSA-N	173.240	3.383	0	40	AGAB	
CCCCn1c(C)nc2ccccc21	1580074	QFCMOFRLADNCHO-UHFFFAOYSA-N	188.274	3.145	0	40	AGAB	
Cc1ccc(-c2cccc(C)n2)cc1	32222273	ONCAASXRPFMIPS-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CC[C@@H](C)CNCc1ccccc1C	37718940	WDTAYKVPPMLCLJ-LLVKDONJSA-N	191.318	3.131	0	40	AGAB	
C[C@@H]1C=CCCCCC1	83332579	VGMAAJKEQOXIML-SECBINFHSA-N	124.227	3.143	0	40	AGAB	
Cc1cc(C)c2c(c1)NCC[C@H]2C	83963755	JGCKWEAYVPZKNZ-SECBINFHSA-N	175.275	3.223	0	40	AGAB	
Cc1cc(NCC(C)(C)C)ccc1O	86498400	WZHJGEAWNKWVOQ-UHFFFAOYSA-N	193.290	3.159	0	40	AGAB	
CC(=O)c1ccc(C(C)(F)F)cc1	107268239	HWKVRAPVDXDBAC-UHFFFAOYSA-N	184.185	3.001	0	40	AGAB	
CC/C=C/c1ccccc1	2564051	MPMBRWOOISTHJV-XVNBXDOJSA-N	132.206	3.110	0	40	AGAB	in-vitro
CC(C)N[C@H]1C[C@H](C)CC(C)(C)C1	19880982	MKNPKGZWOKLMOF-QWRGUYRKSA-N	183.339	3.199	0	40	AGAB	
CC(=O)[C@H]1C[C@@H]1c1ccccc1Cl	20391880	OYMIQOBSMFWIGN-NXEZZACHSA-N	194.661	3.033	0	40	AGAB	in-vitro
CCCc1ccc(C(=O)C2CC2)cc1	32008050	SXLWMGUYPFASGS-UHFFFAOYSA-N	188.270	3.232	0	40	AGAB	
Clc1ccc(-c2ccccn2)s1	34265471	YSAKLCVWYHBULP-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
N[C@@H]1CCC[C@H](c2ccccc2)CC1	77986974	NVBYQZRSPAYDIS-QWHCGFSZSA-N	189.302	3.062	0	40	AGAB	
CCC[C@](C)(O)c1ccc(F)cc1C	86336498	HHVAYYUWJGELEF-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
Cc1ccnc2c(Cl)cccc12	1507359	GSPZRQVQAVVSTQ-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
Cc1cc(Cl)cc2cc[nH]c12	44700169	IVONMMGAULBXMQ-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	
C[C@@H]1CCCC[C@H]1Nc1ccccn1	20561828	SKFMOLHFUXZZPK-GHMZBOCLSA-N	190.290	3.072	0	40	AGAB	
CC[C@H](O)Cc1ccccc1C(C)C	96543526	UPCWEGCYGDKMMO-LBPRGKRZSA-N	192.302	3.123	0	40	AGAB	
Cc1cc(Cl)c2ccsc2n1	95635268	JNAZSLMYYIZJFC-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	in-vitro
CCc1cc(N)cc(Cl)c1Cl	226315122	UQNVXVJEFPPHFE-UHFFFAOYSA-N	190.073	3.138	0	40	AGAB	
CC1(C)CC[C@H](C(C)(C)C)CC1=O	307089365	OJHJREFLODSYOX-VIFPVBQESA-N	182.307	3.428	0	40	AGAB	
C=Cn1ccc2c1[C@@H](C)CCC2	5533722	CPKYSMGYYSHSSA-VIFPVBQESA-N	161.248	3.028	0	40	AGAB	
CC[C@H](C)Oc1ccc(N)cc1Cl	8730322	AMGRWHTUTWTUSF-ZETCQYMHSA-N	199.681	3.100	0	40	AGAB	
C1C[C@@H]2C[C@H]1C1C2[C@@H]2CC[C@@H]1C2	101271085	VSHDEZHNJCSDFY-NKIOINFDSA-N	162.276	3.079	0	40	AGAB	
CCSc1cccc(CC)c1	34411505	BGARPXYTGUAMBW-UHFFFAOYSA-N	166.289	3.361	0	40	AGAB	
CC(C)=C(F)CN(C)c1ccccc1	95611795	IFKVDSGITQHXNG-UHFFFAOYSA-N	193.265	3.386	0	40	AGAB	
CC(C)(C)c1ccc(Cl)nc1	98180034	YVTZMSAOOSULPO-UHFFFAOYSA-N	169.655	3.033	0	40	AGAB	
C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	100794783	XETQTCAMTVHYPO-VGMNWLOBSA-N	138.254	3.079	0	40	AGAB	
Cc1cc(N)ccc1-c1ccccc1	2032111	MHXYCLFSHMBXSD-UHFFFAOYSA-N	183.254	3.244	0	40	AGAB	in-vitro
CCC(CC)Nc1ccc(OC)cc1	19964768	YYFXQLQLZFZIAS-UHFFFAOYSA-N	193.290	3.296	0	40	AGAB	
CCC[C@@H](C)C1CCC(=O)CC1	1577468	ZHIBODBTYGAHNW-SECBINFHSA-N	168.280	3.182	0	40	AGAB	
CC[C@](C)(O)c1cc(C)c(C)cc1C	83138383	SHOFOHPDKZAUMY-ZDUSSCGKSA-N	192.302	3.229	0	40	AGAB	
CC/C(C)=C\[C@@H](C)CC	83312467	OXOLZWHOQAEIAW-FZGDARCMSA-N	126.243	3.389	0	40	AGAB	
CCCCCCc1cc(O)cc(O)c1	1758811	XECRVULUEJSGBY-UHFFFAOYSA-N	194.274	3.221	0	40	AGAB	
CC[C@@H](C)C(=O)c1cccc(F)c1F	69640589	ZSLAIFCHOIGCLK-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
CCOc1cc(SC)ccc1C	95731975	SNQIRDAIAUUHQG-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
CCCC[C@@H](CC)[C@@H]1OCCS1	5328732	VRUHHYYQFYOVJE-NXEZZACHSA-N	188.336	3.292	0	40	AGAB	
CCOc1ccccc1NCC(C)C	19903871	WZVKGZZTSHUUCZ-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
CC[C@H](C)CNc1cc(F)ccc1F	21504884	CTJJVOZJCBXHEW-QMMMGPOBSA-N	199.244	3.423	0	40	AGAB	
CCSc1cc(C)c(OC)c(C)c1	95729665	OOFHYDHKVMTFTN-UHFFFAOYSA-N	196.315	3.424	0	40	AGAB	
COc1ccc(C(C)(C)C)cc1OC	348140	FSWSUKGIUZLXKK-UHFFFAOYSA-N	194.274	3.001	0	40	AGAB	
CCCCCC(C)(C)CC(=O)O	2578830	IVNGZEIOFBESSH-UHFFFAOYSA-N	172.268	3.068	0	40	AGAB	
Cc1ccc([C@@H](C)NC(C)C)cc1	19880504	UDZKAAYUPKYKET-LLVKDONJSA-N	177.291	3.054	0	40	AGAB	
CC[C@H](C)C(=O)c1cccc(F)c1F	69640591	ZSLAIFCHOIGCLK-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
CC[C@H](O)c1ccc(Cl)c(C)c1	71453757	SXFNWOTWXBMMFH-JTQLQIEISA-N	184.666	3.092	0	40	AGAB	
CCC[C@H](O)c1ccc(C)c(Cl)c1	95729205	IHOBHJLRCABTFU-NSHDSACASA-N	198.693	3.482	0	40	AGAB	
CCc1ccc(C2CC2)cc1	101432403	WSTRBMJPNRWUEK-UHFFFAOYSA-N	146.233	3.126	0	40	AGAB	
Cc1c[nH]c(-c2ccccc2F)c1	584621267	CJGKUYVTEPVJGJ-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
COc1ccccc1SC(F)F	604221659	OBMFXBBTBHEUHM-UHFFFAOYSA-N	190.214	3.010	0	40	AGAB	
CC[C@H](NC1CCCCC1)C(C)C	37509867	HLYXXUVRDMNLDD-LBPRGKRZSA-N	183.339	3.343	0	40	AGAB	
Cc1cccc(C(=O)C(C)C)c1C	41199603	JTPFXTTUBOEBLM-UHFFFAOYSA-N	176.259	3.142	0	40	AGAB	
Cc1cc(C=O)ccc1-c1ccccc1	43502290	KKQFNTUCWIAWBW-UHFFFAOYSA-N	196.249	3.475	0	40	AGAB	
CCC(=O)c1cc(Cl)ccc1C	49805798	VWJBDJMIASDRMJ-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CCC[C@H](C)C(=O)OC(CC)CC	2046608	WZWDAEXFRFUZEW-VIFPVBQESA-N	186.295	3.154	0	40	AGAB	
CCC[C@@H](C)CCCCCC(=O)O	3074792	YEHCRJVIRISVRJ-SNVBAGLBSA-N	186.295	3.458	0	40	AGAB	biogenic
Cc1ccc([C@@H]2CCCCC2=O)cc1	5546264	FDTZSXIAYAGOMF-LBPRGKRZSA-N	188.270	3.222	0	40	AGAB	
CC(C)CCN[C@H]1CCC[C@@H](C)C1	19911860	VNBKSAJLVJHSLL-NEPJUHHUSA-N	183.339	3.201	0	40	AGAB	
CC[C@@H](C)[C@@H](C)NC1CCCCC1	20085376	JEZQTLPBYNVMPT-GHMZBOCLSA-N	183.339	3.343	0	40	AGAB	
CC[C@@H](C)CNc1cccc(OC)c1	20092675	AWJCLRQOYJNXFZ-SNVBAGLBSA-N	193.290	3.153	0	40	AGAB	
CCC[C@@H](O)c1cccc(SC)c1	95729454	JTKTWVUOTXUYRF-LLVKDONJSA-N	196.315	3.242	0	40	AGAB	
CC1(C)SCc2ccccc21	136942886	RCVDNUSRMAWQOV-UHFFFAOYSA-N	164.273	3.169	0	40	AGAB	
C=Cc1ccc(C(=O)C2CCC2)cc1	307181026	QJZAZLDOTNGCGZ-UHFFFAOYSA-N	186.254	3.312	0	40	AGAB	
CC(C)C(C)(C)c1ccc(O)cc1	1712833	FPMWFZBBAILIGJ-UHFFFAOYSA-N	178.275	3.326	0	40	AGAB	
Cc1ccc([C@H](C)NC2CC2)cc1C	19267374	LQWUZZYWHGAAQO-NSHDSACASA-N	189.302	3.116	0	40	AGAB	
CCc1[nH]c2ccc(C)cc2c1C	980085	AOVDIBSCXYCQQF-UHFFFAOYSA-N	173.259	3.347	0	40	AGAB	
CSC(=S)O[C@H](C)CC(C)C	1687098	NYVAOWRDLGNLRW-SSDOTTSWSA-N	192.349	3.086	0	40	AGAB	
CC(C)[C@H]1CCc2ccccc2N1	39104868	QTMOXLMMSRXXGQ-LLVKDONJSA-N	175.275	3.069	0	40	AGAB	
CCCCC[C@@H](N)c1ccc(C)o1	49844642	WKKYWVQNHUBQDS-SNVBAGLBSA-N	181.279	3.168	0	40	AGAB	
Fc1ccc2[nH]c(=S)ccc2c1	72207217	ICYQXTDQDCORLO-UHFFFAOYSA-N	179.219	3.036	0	40	AGAB	
Cc1nc(C2CC(C)C2)c(C)s1	575422017	FDZPKZJBNFCLMQ-UHFFFAOYSA-N	181.304	3.273	0	40	AGAB	
CC(=O)Nc1cccc2ccc(C)cc12	1687780	CETFZPQIAYGRPQ-UHFFFAOYSA-N	199.253	3.107	0	40	AGAB	
CCCN[C@H](C)c1ccc(C)s1	19477896	YBRYEUBTMNEAIG-SECBINFHSA-N	183.320	3.117	0	40	AGAB	
Cc1ccc([C@H](C)NC(C)C)cc1	19880502	UDZKAAYUPKYKET-NSHDSACASA-N	177.291	3.054	0	40	AGAB	
CCNc1ccccc1C(C)(C)C	32007062	FFEJLRPCIUMIBB-UHFFFAOYSA-N	177.291	3.416	0	40	AGAB	in-vitro
C/C=C(C)\C=C/C=C(C)C	70454426	GQVMHMFBVWSSPF-BHJHHZOLSA-N	136.238	3.475	0	40	AGAB	biogenic,in-vitro
CCc1cccc2c(C)ccnc12	72206421	VQWUHSRBAWSSEM-UHFFFAOYSA-N	171.243	3.106	0	40	AGAB	
Cc1ccccc1NCC1CCC1	83838319	QFTZDDBIVXMIRO-UHFFFAOYSA-N	175.275	3.207	0	40	AGAB	
CCCCC(=O)c1c(F)cccc1F	86315067	WTMZWNOUECSGOS-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
CCCCNc1cc(C)c(N)cc1C	223779658	KKNKFJUEYSMJAI-UHFFFAOYSA-N	192.306	3.098	0	40	AGAB	
C[C@@H]1CC[C@H]2[C@H](C1)C2(C)C	248328612	BWRHOYDPVJPXMF-VGMNWLOBSA-N	138.254	3.079	0	40	AGAB	in-vitro
CC(C)(C)CNc1ccccc1	32132608	VSKKJZDWXKPOGW-UHFFFAOYSA-N	163.264	3.145	0	40	AGAB	in-vitro
CCC(=O)c1ccc(F)cc1Cl	35052563	GUZFVWQMKORUSO-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
CC[C@](C)(O)c1cccc(SC)c1	95739088	ZPAAPGXIUAALBW-NSHDSACASA-N	196.315	3.026	0	40	AGAB	
Cc1ccc(-c2ccc[nH]2)c(C)c1	196153541	AJLPODHTDFKAEI-UHFFFAOYSA-N	171.243	3.299	0	40	AGAB	
Clc1[nH]c2c(c1Cl)CCCC2	223717382	XULJNIBKOFNPPX-UHFFFAOYSA-N	190.073	3.200	0	40	AGAB	
CC1=CCCC(C)(C)[C@@H]1/C=C\C(=O)O	12432963	MBPJEWGHOUWRLB-JYESYGNLSA-N	194.274	3.010	0	40	AGAB	
Cc1ccc(N[C@@H](C)C(C)C)cc1	19964462	HBBOZCYXQUEUEK-NSHDSACASA-N	177.291	3.451	0	40	AGAB	
FC(Cl)(Cl)Oc1ccccc1	91251982	CZSAZUPBXAUSQB-UHFFFAOYSA-N	195.020	3.124	0	40	AGAB	
CCCSc1cccc(S)c1	95731458	IASUUWJPFPFTMR-UHFFFAOYSA-N	184.329	3.477	0	40	AGAB	
CC(C)[C@@H](C)c1ccc(N)cc1	222288974	PQFAKOQTGZOKFW-SECBINFHSA-N	163.264	3.028	0	40	AGAB	
CC[C@H](OC)c1ccc(S)cc1	72220231	GSPYYWZQKYUGRI-JTQLQIEISA-N	182.288	3.073	0	40	AGAB	
CCC[C@@](C)(O)c1cc(C)cc(C)c1	86336462	SSJCUIFYYVUKHA-CYBMUJFWSA-N	192.302	3.311	0	40	AGAB	
CC[C@@H](C)n1c(C)nc2ccccc21	2310002	GGPXWEGJLMZHEK-SECBINFHSA-N	188.274	3.316	0	40	AGAB	
Nc1cccc2c1oc1ccccc12	5939951	QKBTTXJHJNXCOQ-UHFFFAOYSA-N	183.210	3.168	0	40	AGAB	
CC(C)[C@H](C)N[C@@H]1CCCC[C@@H]1C	19945490	BEBSPGROHXLRJS-SDDRHHMPSA-N	183.339	3.199	0	40	AGAB	
CC(C)(C)Sc1ccc(N)cc1F	20475000	LGRLBZUSPANJLX-UHFFFAOYSA-N	199.294	3.299	0	40	AGAB	
CC(C)NCC[C@@H](C)c1ccccc1	43532535	GIHCHPVTEGLGCR-GFCCVEGCSA-N	191.318	3.178	0	40	AGAB	
FC(F)c1cccc2cnccc12	44831898	ZVRXAEMZFIXFBK-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	
CC(C)N1CCC[C@H]1c1cccs1	69455677	JCIHBSZEQVHZHE-JTQLQIEISA-N	195.331	3.293	0	40	AGAB	
CC[C@H](C)C(=O)c1cccc(C)c1	82561311	UOGKJMSXURFVSW-JTQLQIEISA-N	176.259	3.224	0	40	AGAB	
CCCCCSCN(CC)CC	1568275	UCXMZUZWQRGARC-UHFFFAOYSA-N	189.368	3.209	0	40	AGAB	
CC1=Nc2cc(C)ccc2N[C@H](C)C1	5798947	POBMPSRWVFUGSR-SECBINFHSA-N	188.274	3.292	0	40	AGAB	
C[C@H](NC1CC1)c1cccc(Cl)c1	19259110	FOACGCBCJXZXRW-QMMMGPOBSA-N	195.693	3.153	0	40	AGAB	
Sc1ccc2ccc(Cl)cc2n1	72207219	UERZAFWQIDTVNS-UHFFFAOYSA-N	195.674	3.177	0	40	AGAB	
c1ccc(-c2c[nH]c3ccncc23)cc1	97002735	OLPYCUUQHBSPJW-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
Cc1ccc(C)c(C2CC2)c1	200670547	KPVOSIBYSYNJDY-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
CCCCCCOC(=O)c1ccco1	1850470	KMLFVAGUWNPADU-UHFFFAOYSA-N	196.246	3.017	0	40	AGAB	endogenous,in-man
CCCC[C@H](CC)[C@H]1OCCS1	5328736	VRUHHYYQFYOVJE-UWVGGRQHSA-N	188.336	3.292	0	40	AGAB	
c1ccc(SC2CCC2)cc1	39325808	AJXUPJQWGGXLKU-UHFFFAOYSA-N	164.273	3.331	0	40	AGAB	
CCc1ccc(OC(C)(C)C)cc1	82200840	WOZHXKGCLAHIIB-UHFFFAOYSA-N	178.275	3.426	0	40	AGAB	
CCCC(=O)Nc1cc(C)cc(C)c1	362076	SXVXNILRGWXNJF-UHFFFAOYSA-N	191.274	3.042	0	40	AGAB	
CC(C)N[C@@H](C)c1cccc(Cl)c1	19880930	IDEIRJKKEKDZEH-VIFPVBQESA-N	197.709	3.399	0	40	AGAB	
Fc1ccc(-c2ccccn2)cc1F	95728164	PAHNEUIHKIUNGX-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
CC1=CCCN(C)[C@H]1c1ccccc1	5707103	SVLJEYZSHGHQPC-CYBMUJFWSA-N	187.286	3.010	0	40	AGAB	
Oc1ccccc1SC(F)(F)F	34380916	QIVDFUUJJILMTQ-UHFFFAOYSA-N	194.177	3.004	0	40	AGAB	in-vitro
CN[C@H]1CCCC[C@@H]1C1CCCCC1	35014552	ZCJLHKBUYNPWLZ-OLZOCXBDSA-N	195.350	3.345	0	40	AGAB	
FC(F)Oc1ccccc1C(F)F	47203404	QZQKOPOHEMYSJF-UHFFFAOYSA-N	194.127	3.226	0	40	AGAB	
CCCCC(=O)O[C@H]1CCCC[C@H]1C	1584031	MIGMVMOWKWRKCV-MNOVXSKESA-N	198.306	3.299	0	40	AGAB	
CCOC(=O)/C=C(/C)CCC=C(C)C	5854260	ZPKNTCZTABQJPS-LUAWRHEFSA-N	196.290	3.242	0	40	AGAB	
CC(C)(C)SCc1cccc(N)c1	19869983	UALMRUHIVCQBGA-UHFFFAOYSA-N	195.331	3.301	0	40	AGAB	in-vitro
CC[C@H](C)N[C@H](C)c1ccc(C)cc1	19882010	RZAQGESWNUCEEY-NWDGAFQWSA-N	191.318	3.444	0	40	AGAB	
O=C1CCC[C@@H](c2ccccc2F)C1	42784248	GWFDDEVKTLLHSH-SECBINFHSA-N	192.233	3.052	0	40	AGAB	
CCCCSc1ccc(C=O)cc1	59520378	LXZKEVYVNGPNPK-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(F)cc1C	86336500	HHVAYYUWJGELEF-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
CCCc1ccc(SC(C)=O)cc1	95730974	YEBVCIHUMHDLEY-UHFFFAOYSA-N	194.299	3.278	0	40	AGAB	
CCC/C=C\COC(=O)CCCC	98088016	WDXAMNXWZLXISB-FPLPWBNLSA-N	184.279	3.076	0	40	AGAB	
CC(C)[C@@]12CC[C@@](C)([C@H](O)C1)C2(C)C	575423501	OBEHDMDVMRZXAT-KGYLQXTDSA-N	196.334	3.220	0	40	AGAB	
Cc1cc2ccccc2c(N)c1C	39119014	HYYHZKJOMGKDEI-UHFFFAOYSA-N	171.243	3.039	0	40	AGAB	
Cc1ccc(C)c2c1NCC[C@H]2C	83963756	QLEMXLMSPZVEHF-SECBINFHSA-N	175.275	3.223	0	40	AGAB	
Cc1cc(-c2ccccn2)ccc1F	95728191	YXFICSIWCLJEBW-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CC(C)CC(C)(CC(C)C)C(=O)O	1686565	JPAMKBKLNCSGRD-UHFFFAOYSA-N	186.295	3.170	0	40	AGAB	
FC(F)Sc1ccccc1	2004047	KDNBCPHMQJEQLV-UHFFFAOYSA-N	160.188	3.001	0	40	AGAB	in-vitro
CC1=CC(C)(C)Oc2ccccc21	2173746	AYIMZUACXYLOTJ-UHFFFAOYSA-N	174.243	3.261	0	40	AGAB	
Cc1n[nH]c(C)c1/C=C/c1ccccc1	3848363	MUURUGWYRINRNA-CMDGGOBGSA-N	198.269	3.197	0	40	AGAB	
Cc1cccc([C@@H](N)C(C)(C)C)c1	37467037	YNRFBIYHHSTFGJ-LLVKDONJSA-N	177.291	3.041	0	40	AGAB	in-vitro
Cc1csc2ccc(C=O)cc12	60138128	NZMMKNXYNRKRMB-UHFFFAOYSA-N	176.240	3.022	0	40	AGAB	
CC[C@@H](C)c1cc(C(C)=O)ccc1O	88120904	KRZSZFDXHSBNGS-MRVPVSSYSA-N	192.258	3.108	0	40	AGAB	
C1=CC2C=CC1C2c1ccccc1	1557512	RZXDPIDGWJRVLT-UHFFFAOYSA-N	168.239	3.142	0	40	AGAB	
CCCC[C@@H](/C=C(/C)C(=O)O)CC	1571091	IELNITCVUCUISP-QROTZFDESA-N	184.279	3.234	0	40	AGAB	
Clc1ccc([C@H]2CO2)c(Cl)c1	6091991	ZRMLHFOKDLDAIB-MRVPVSSYSA-N	189.041	3.065	0	40	AGAB	in-vitro
CCCN[C@@H](CC)c1ccc(F)cc1	19807399	UAIGNRVOMHZCAK-LBPRGKRZSA-N	195.281	3.276	0	40	AGAB	
CCCNc1cccc(C)c1C	19964337	APRXOMOQOOXVQA-UHFFFAOYSA-N	163.264	3.125	0	40	AGAB	
Cc1ccc2c(C)c(O)ccc2c1	33505974	GGOOECAXBGGRCW-UHFFFAOYSA-N	172.227	3.162	0	40	AGAB	
Cc1cccc([C@@H]2CCCCN2)c1C	41204878	QFINNNRDSLWINE-ZDUSSCGKSA-N	189.302	3.118	0	40	AGAB	in-vitro
ClC1=C[C@@H]2O[C@H](C1)c1ccccc12	45028161	NNPPALXGPICMTJ-WDEREUQCSA-N	192.645	3.325	0	40	AGAB	
[C-]#[N+]c1ccc(CCC)cc1	104395880	WKUGKVWWIOUFRX-UHFFFAOYSA-N	145.205	3.190	0	40	AGAB	
Cc1ccc(C)n1CCc1ccccc1	3326492	PLDQUNMUOIQIEP-UHFFFAOYSA-N	199.297	3.348	0	40	AGAB	
CC(C)=CCC/C(C)=C/CC(=O)O	43875623	UAXLWQGEEXDYOB-JXMROGBWSA-N	182.263	3.154	0	40	AGAB	
CC(F)(F)c1c(F)cc(F)cc1F	66330555	NEUJLUFALXXWLP-UHFFFAOYSA-N	196.118	3.216	0	40	AGAB	
CC[P@@]1(=O)Nc2ccc(C)cc2N1	104089504	KHLZINBGFFNVST-CYBMUJFWSA-N	196.190	3.045	0	40	AGAB	
CC(C)[C@H](C)Nc1ccc(F)c(F)c1	19918245	PGOOYYZARIMWPT-QMMMGPOBSA-N	199.244	3.421	0	40	AGAB	
CC(C)c1ccc(O)c(Cl)c1	39259359	RYIJFWGCIXQLKT-UHFFFAOYSA-N	170.639	3.169	0	40	AGAB	
CC12CCC(CC1)[C@@]2(C)CCC(=O)O	80327308	DUVTXTBQKOTLSQ-QEWOUOOISA-N	196.290	3.068	0	40	AGAB	
CCCCCCNCc1ccoc1C	85396385	SSHJIXZUUQYFCN-UHFFFAOYSA-N	195.306	3.258	0	40	AGAB	
Cc1ccc(N2[C@H](C)CC[C@H]2C)cc1	4244732	OHIJQLBIZQGOKQ-VXGBXAGGSA-N	189.302	3.372	0	40	AGAB	
CC(=O)c1ccc2c(c1)[C@H]1C=C[C@@H]2C1	5167617	RXNIUFYNIUAMNC-MNOVXSKESA-N	184.238	3.030	0	40	AGAB	
Cc1ccc([C@H]2NCCC[C@@H]2C)cc1	19808190	HKWHMGVCYMBYQB-AAEUAGOBSA-N	189.302	3.056	0	40	AGAB	in-vitro
C[C@H]1CC(C)(C)OC2(CCCCC2)O1	1677941	ZXDMXIHAZMOODO-JTQLQIEISA-N	198.306	3.251	0	40	AGAB	
CCSc1ccc(C(C)(C)O)cc1	95739208	SNEQKPMCIWBNGY-UHFFFAOYSA-N	196.315	3.026	0	40	AGAB	
[C-]#[N+]c1ccc(C(C)C)cc1	100224326	DUWQRUQKMFSRRT-UHFFFAOYSA-N	145.205	3.361	0	40	AGAB	
Cc1ccc(Cl)c2c1N[C@H](C)CC2	108305797	LCAQLRKAWKOTDI-MRVPVSSYSA-N	195.693	3.395	0	40	AGAB	
CC(C)(C)c1cccc(C(C)(C)O)c1	7023239	JCMRQVLDMWYRHC-UHFFFAOYSA-N	192.302	3.212	0	40	AGAB	
Clc1ccc(-c2cccnc2)cc1	19721862	TYNIXEJSFQOEQF-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CC(C)CNc1cc(F)ccc1F	19907783	BKRGEGDVECZYQM-UHFFFAOYSA-N	185.217	3.033	0	40	AGAB	
CCC(O)(CC)c1ccc(F)c(C)c1	55191942	JAQJLYFQCJWVSN-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
CC1(C)C2=CCCC[C@]2(C)CC[C@H]1O	1715891	YZJHXJBUXWOQSC-DGCLKSJQSA-N	194.318	3.284	0	40	AGAB	
Cc1c(Cl)cccc1NCC1CC1	19737804	LLXUSOJALXZXPR-UHFFFAOYSA-N	195.693	3.470	0	40	AGAB	
CC(C)[C@H](C)N[C@@H]1CCC[C@@H](C)C1	20306252	OLTGEHMMQVEMTP-GRYCIOLGSA-N	183.339	3.199	0	40	AGAB	
CC1=CC(C)(C)Nc2cc(F)ccc21	95829612	BMBZTCUTBNTDOX-UHFFFAOYSA-N	191.249	3.433	0	40	AGAB	in-vitro
CCC(F)(F)c1ccccc1F	66330584	PQFQXDJYBCAPDB-UHFFFAOYSA-N	174.165	3.328	0	40	AGAB	
CCc1ccccc1[C@](C)(O)C(C)C	95739250	GWKQRKDQYSRFKX-CYBMUJFWSA-N	192.302	3.113	0	40	AGAB	
c1cc(C2CC2)c2ccncc2c1	1250032532	QVZFOHKKBMYDDS-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
C[C@H]1C(=O)CC[C@@]2(C)CCCC[C@H]12	4831110	QRVYMYQHRABGQW-CKYFFXLPSA-N	180.291	3.182	0	40	AGAB	
CCCNc1cccc(CC)c1	19962283	IKBOXGPEIIAGCX-UHFFFAOYSA-N	163.264	3.071	0	40	AGAB	
Cc1ccc2c(C=O)c(C)ccc2c1	114639422	NYJRVZJSXBPGAS-UHFFFAOYSA-N	184.238	3.269	0	40	AGAB	
CC(C)=C(C)c1ccccc1	1765643	ZTHJQCDAHYOPIK-UHFFFAOYSA-N	146.233	3.500	0	40	AGAB	
C[C@@H]1CCC[C@H](NC2CCCCC2)C1	19878896	VZMMRZKEPUBVML-YPMHNXCESA-N	195.350	3.487	0	40	AGAB	
CSc1cc(C)ccc1Cl	90413703	XZNWQWRREYGJRE-UHFFFAOYSA-N	172.680	3.370	0	40	AGAB	
c1ccc(CCNc2ccccc2)cc1	1995185	REUFZACIJMPYOK-UHFFFAOYSA-N	197.281	3.341	0	40	AGAB	
CC1(C)[C@@H](O)CC[C@]2(C)CC=CC[C@H]12	2143340	XUUUMEITYRJSBU-MDZLAQPJSA-N	194.318	3.140	0	40	AGAB	
Cc1ccc(-c2c(C)noc2C)cc1	34076160	CBPUZXDGLGAVDM-UHFFFAOYSA-N	187.242	3.267	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(C)cc1	37379229	HSWRVKJCLLFPSH-GFCCVEGCSA-N	178.275	3.003	0	40	AGAB	
CCCNC/C(C)=C/c1ccccc1	67796659	MDERXMLILGZDOB-ZRDIBKRKSA-N	189.302	3.090	0	40	AGAB	
CC[C@H](N)c1cc(C)c(C)cc1C	82587861	JOFLYDJUKQPFTH-LBPRGKRZSA-N	177.291	3.022	0	40	AGAB	
CCc1cc([C@H](O)CC)ccc1Cl	95729388	RXUVETRPVDXZQN-LLVKDONJSA-N	198.693	3.346	0	40	AGAB	
Cc1csc(-c2ccccc2)n1	2564312	IPOHWQDCODUHTD-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
Clc1nc(Cl)c(Cl)s1	33506840	FDWSIACICRBLGW-UHFFFAOYSA-N	188.466	3.103	0	40	AGAB	in-vitro
CC[C@H](CC1CCCCC1)C(=O)O	40377755	GDZWTZDSOFTWKE-SNVBAGLBSA-N	184.279	3.068	0	40	AGAB	in-vitro
CCO[C@H](C)[C@@H]1C[C@H]1c1ccccc1	575422568	HVEOWSVMJOKRQC-WXHSDQCUSA-N	190.286	3.215	0	40	AGAB	
Cc1cccc([C@@H](O)c2ccccc2)c1	3847801	OIBXYJGRPCDUBE-AWEZNQCLSA-N	198.265	3.077	0	40	AGAB	
CC(C)(C)c1ccc(C(C)(C)N)cc1	19673387	LVPDSISYRXTPSS-UHFFFAOYSA-N	191.318	3.178	0	40	AGAB	in-vitro
Cc1ccc(NC2CCCC2)cc1	19964378	FWDBPLYIOHDSKF-UHFFFAOYSA-N	175.275	3.350	0	40	AGAB	
Cc1ccccc1C(=O)CC(C)C	36179694	NXHBKNYNOYNTDZ-UHFFFAOYSA-N	176.259	3.224	0	40	AGAB	in-vitro
CO[C@@H]1CCCC[C@H]1c1ccccc1	1643331	OBKHMLYNXWEQPC-QWHCGFSZSA-N	190.286	3.359	0	40	AGAB	
c1csc(C2SCCS2)c1	2010925	QSBDAIIMYXRMIJ-UHFFFAOYSA-N	188.342	3.227	0	40	AGAB	
C[C@H]1CC(C)(C)C[C@H]1C	2528235	OWHFMVURUNNXMJ-OCAPTIKFSA-N	126.243	3.079	0	40	AGAB	
Cc1cc(C)c2c(C)ccc(C)c2n1	2564326	NIBUUXBVSUJONT-UHFFFAOYSA-N	185.270	3.468	0	40	AGAB	
CCCCNc1ccc(F)c(F)c1	19918382	WTBXDHNFOWMRKF-UHFFFAOYSA-N	185.217	3.177	0	40	AGAB	
C[C@@H]1CCCC[C@H]1NCC(C)(C)C	40492342	QVWBRVZDZLYRNJ-GHMZBOCLSA-N	183.339	3.201	0	40	AGAB	
Cc1ccncc1N(C(C)C)C(C)C	98175571	QMIPPELKJFSVPM-UHFFFAOYSA-N	192.306	3.013	0	40	AGAB	
CC(C)=CCC/C(C)=C/C1OCCO1	1844943	KSDZVTNRVWBTFN-PKNBQFBNSA-N	196.290	3.052	0	40	AGAB	
CCCC[C@@H](CC)C(=O)NC(C)(C)C	4672678	YOPDNQVDEHNDLN-SNVBAGLBSA-N	199.338	3.118	0	40	AGAB	
CCCCNc1ccc(CC)cc1	19955535	SLNQMUVTDYSEBV-UHFFFAOYSA-N	177.291	3.461	0	40	AGAB	
Cc1ccc2ccc(F)cc2c1	71256617	OADSLVMMAKKKFI-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
CN[C@@H](C)[C@@H](C)c1ccc(Cl)cc1	72266609	VKHYOQBLPNDMEW-BDAKNGLRSA-N	197.709	3.051	0	40	AGAB	in-vitro
Cc1ccccc1C1(C)CCOCC1	1058140	PQDAAMPBTJEAEI-UHFFFAOYSA-N	190.286	3.063	0	40	AGAB	
CCc1cccc(-c2ccccc2)n1	13234153	QVTQLTAYLIBTTF-UHFFFAOYSA-N	183.254	3.311	0	40	AGAB	
CSC(=S)Nc1cccc(C)c1	36644053	ICBYDGHXROQKEW-UHFFFAOYSA-N	197.328	3.055	0	40	AGAB	
Cc1ccc(-c2ccsc2)nc1	45028393	UXJGBSHKYRDOPU-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
Cc1ccc(-c2ccc[nH]2)cc1F	226078205	VXFZDAJVRQZCOD-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
CC1CC(c2ncc(C(C)(C)C)o2)C1	242463411	DAGPZBWYHXBQTJ-UHFFFAOYSA-N	193.290	3.486	0	40	AGAB	
OC1(c2ccc(Cl)cc2)CCCC1	1711939	YKFVMWFACFMRBZ-UHFFFAOYSA-N	196.677	3.102	0	40	AGAB	
C[C@H]1C=C[C@@H]2c3ccccc3O[C@]12C	4024319	GPYVCGFOYDNRIE-UFGOTCBOSA-N	186.254	3.127	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1cccc(F)c1	19882767	JRAIXXDRASKUJU-ZJUUUORDSA-N	195.281	3.275	0	40	AGAB	
Cc1c[nH]c(-c2ccc(Cl)cc2)n1	13285045	PALVXRUKMAHOPW-UHFFFAOYSA-N	192.649	3.039	0	40	AGAB	
CCCC[C@@H](/C=C(\C)C(=O)O)CC	17148831	IELNITCVUCUISP-DDXVTDLHSA-N	184.279	3.234	0	40	AGAB	
CCC[C@@H](CC1CCCCC1)C(=O)O	40377822	QFRLVQNKXUNDHJ-NSHDSACASA-N	198.306	3.458	0	40	AGAB	in-vitro
CCCC(=O)c1cc(F)ccc1C	52138415	ZKDNKIKZGKCEBU-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
CCc1cccc(C)c1NC(C)C	32007063	NVLFOUKGUQZJBO-UHFFFAOYSA-N	177.291	3.378	0	40	AGAB	
CCC(=O)c1cccc(OC(C)C)c1	82703832	WUEQHGHIRKRGLV-UHFFFAOYSA-N	192.258	3.067	0	40	AGAB	
CSc1cccc(C(=O)C2CC2)c1	307635887	SQXGSIWZOVPFAS-UHFFFAOYSA-N	192.283	3.001	0	40	AGAB	
CCCCC/C(C)=C/C(=O)OCC	5523634	HOPWWZLAYCOLHH-MDZDMXLPSA-N	184.279	3.076	0	40	AGAB	
CCCCOC(=N)Cc1ccccc1	10493642	MXDAIZHCBNMXEX-UHFFFAOYSA-N	191.274	3.023	0	40	AGAB	
CCc1cccc2oc(=S)[nH]c12	15442547	NAWJNKORKREYFV-UHFFFAOYSA-N	179.244	3.053	0	40	AGAB	
CSCc1ccc(SC)cc1	95740314	GPHHGTBCBWUEJV-UHFFFAOYSA-N	184.329	3.272	0	40	AGAB	
C1=C(Cc2ccccc2)CCC1	2528237	GSXCQGUOLCBELU-UHFFFAOYSA-N	158.244	3.339	0	40	AGAB	
CC1(C)[C@H]2CC=CC[C@@]2(C)CC[C@H]1O	4831122	XUUUMEITYRJSBU-WZRBSPASSA-N	194.318	3.140	0	40	AGAB	
CC[C@@H](C)Nc1cccc(C)c1	19772147	NBDNKJJPOOYJGR-SNVBAGLBSA-N	163.264	3.205	0	40	AGAB	
O=C1CCCC[C@H]1c1ccc(F)cc1	39392477	KEQMCCXBUGKEPF-NSHDSACASA-N	192.233	3.052	0	40	AGAB	in-vitro
CCCNc1cccc(Cl)c1C	19905518	JFWLBUBGTJCCJD-UHFFFAOYSA-N	183.682	3.470	0	40	AGAB	
Cc1ccc(N)cc1OCCC(C)C	32008795	OUBUBQFAEAGHLH-UHFFFAOYSA-N	193.290	3.002	0	40	AGAB	in-vitro
CCCC(=O)c1ccccc1OCC	36179720	CBLYCFIUPUDAKP-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
C1CCC(CC[C@H]2CCCNC2)CC1	42784233	VLMGCCBHYXOQCD-CYBMUJFWSA-N	195.350	3.347	0	40	AGAB	in-vitro
CC[C@H](Cl)C(=O)c1cccc(C)c1	115057270	QMNFDPXUSYCVIQ-JTQLQIEISA-N	196.677	3.195	0	40	AGAB	
C[C@@H](O)c1cccc(C(C)(C)C)c1	6037138	UDXRTHQGKTWJQI-SECBINFHSA-N	178.275	3.037	0	40	AGAB	
COc1ccc(-c2ccccn2)c(C)c1	21988001	AMLSFQCLGNIWAZ-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	
Cc1cccc([C@@H]2CCCC[C@@H]2O)c1	1600499	PZCGHHIUHVDILA-STQMWFEESA-N	190.286	3.014	0	40	AGAB	
CCCCCC(N)CCCCC	2563298	GFBRYGJZWXLRFR-UHFFFAOYSA-N	171.328	3.474	0	40	AGAB	in-vitro
CCC[C@@H](N)c1ccc(Cl)cc1	19421303	PLUVSGOQNUXJGX-SNVBAGLBSA-N	183.682	3.140	0	40	AGAB	in-vitro
CCC(CC)CNCc1cccs1	20138905	MKQKGSCOVGEHEQ-UHFFFAOYSA-N	197.347	3.274	0	40	AGAB	
COc1c(C)ccc2ccccc12	34596601	GXIFCLBPAVRDAL-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
COc1ccc2c(c1)[C@H]1C[C@@H]2C=C1C	39319396	LOIFNOUUBMQSGS-CABZTGNLSA-N	186.254	3.226	0	40	AGAB	
CC1(C)Nc2cc(Cl)ccc2CO1	482077	HYCSXCRHQPXVJO-UHFFFAOYSA-N	197.665	3.018	0	40	AGAB	
CC(C)Cc1ccc2ncccc2c1	13282447	YKGUUBIPVHRERN-UHFFFAOYSA-N	185.270	3.433	0	40	AGAB	
CCCCn1ccc2ccccc21	14516996	PSGFPTUMYLIVDX-UHFFFAOYSA-N	173.259	3.441	0	40	AGAB	in-vitro
CCCCC(=O)c1cc(F)ccc1F	36157120	IBZHBHQPEXOZKU-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
Cc1ccc(C(=O)C2CC2)cc1Cl	49811405	IRKZGPUCTRJALO-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
Cc1cc2ccccc2c(C=O)c1C	62719364	KCKAGGPNSPNAOR-UHFFFAOYSA-N	184.238	3.269	0	40	AGAB	
C=Cc1ccc(NC(C)(C)C)nc1C	72225024	DAFJFQDCDACDAV-UHFFFAOYSA-N	190.290	3.243	0	40	AGAB	
CC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1	1387753	UBHKMDYUOAVGAN-MNOVXSKESA-N	194.661	3.033	0	40	AGAB	
Cc1cccc2ccsc12	2504561	PIHVNUSWMTZFBD-UHFFFAOYSA-N	148.230	3.210	0	40	AGAB	in-vitro
CCCCCCNCc1cccs1	7261093	WAROWZHNJYBGGT-UHFFFAOYSA-N	197.347	3.418	0	40	AGAB	
COc1ccc(Cl)cc1NC(C)C	19914189	ZPQMFZPJZDEBMY-UHFFFAOYSA-N	199.681	3.169	0	40	AGAB	
CC[C@H](C)N[C@@H]1CCC[C@@H](C)[C@@H]1C	19963358	USROIRBNYXPKKK-NOOOWODRSA-N	183.339	3.199	0	40	AGAB	
O=Cc1cc(-c2cccs2)cs1	16739891	BTZMKZIXZVISIV-UHFFFAOYSA-N	194.280	3.289	0	40	AGAB	in-vitro
Fc1ccc(NC2CCCC2)cc1F	19918095	AAMMQZAUOKLARI-UHFFFAOYSA-N	197.228	3.319	0	40	AGAB	
Nc1ccc(-c2cccs2)c(F)c1	43474377	YPPDNAKUXNYDGL-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
Cc1ccc([C@H]2C=CCCC2)nc1	45028374	NPAWOQXIVDLAQL-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
CCC[C@H](C)NCCc1cccs1	19949474	PQYPWCKRBVIJLH-JTQLQIEISA-N	197.347	3.069	0	40	AGAB	
COc1cccc2cc(C)ccc12	38880899	LFWPYXVUTPBBFO-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
CC1=C[C@@H]2C[C@H]1c1ccccc12	71785851	KAFRCCLATANKKK-BXKDBHETSA-N	156.228	3.217	0	40	AGAB	
CCO[C@@H](C)[C@H]1[C@H]2CCC[C@@H](C)[C@@H]21	104152329	HTNDOHGCJIWELO-DGORSVRFSA-N	182.307	3.094	0	40	AGAB	
Cc1cn2ccn3c(C)ccc3c2c1C	500234	DZPKYIVCWLNFDB-UHFFFAOYSA-N	198.269	3.117	0	40	AGAB	
O=C(c1ccsc1)C1CCCC1	37464050	TXKPSXSPBNZDFD-UHFFFAOYSA-N	180.272	3.121	0	40	AGAB	
N[C@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	100478146	RNIDTNZHNRWZFL-DRZSPHRISA-N	191.318	3.004	0	40	AGAB	
[C-]#[N+]c1c(C)cccc1CC	104394719	XVHOBCRLMTUWTH-UHFFFAOYSA-N	145.205	3.108	0	40	AGAB	
c1ccc([C@H]2N[C@@H]2c2ccccc2)cc1	1686012	OIVRMEOAUMQHAQ-ZIAGYGMSSA-N	195.265	3.072	0	40	AGAB	
C/C=C/C1CCCCC1	1765397	IAHIMVFWYADCJJ-QHHAFSJGSA-N	124.227	3.143	0	40	AGAB	
CCCCCCc1cccc(N)c1	32133862	DNKCZIYEBRERBA-UHFFFAOYSA-N	177.291	3.392	0	40	AGAB	
CCCCCCOC(C)(C)C	32211175	XSBHWHZJHSUCOI-UHFFFAOYSA-N	158.285	3.382	0	40	AGAB	
CC(C)Nc1ncc(C(C)C)s1	67351060	RAVLAOSIWPCFRL-UHFFFAOYSA-N	184.308	3.087	0	40	AGAB	
Cc1ccc(F)cc1OC(F)(F)F	95215767	CQZABHSWXJDXNI-UHFFFAOYSA-N	194.127	3.033	0	40	AGAB	
O=C1c2ccccc2-c2cccc(F)c21	1687577	WJRBIZJUWCBZCT-UHFFFAOYSA-N	198.196	3.037	0	40	AGAB	
Cc1cc(C)c2cc(C)c(C)cc2n1	2564339	ATWTWGXHWNHOCR-UHFFFAOYSA-N	185.270	3.468	0	40	AGAB	
CC(C)CCNC1CCC(C)CC1	19911840	JKQSKKCOSUMZTE-UHFFFAOYSA-N	183.339	3.201	0	40	AGAB	
c1ccc2c(c1)ncn2C1CCCC1	34216328	UGMJPHBCEDSFNM-UHFFFAOYSA-N	186.258	3.151	0	40	AGAB	
Cc1cc(C(=O)C(C)C)c(C)s1	36924253	UREXEZGSGMYWOD-UHFFFAOYSA-N	182.288	3.204	0	40	AGAB	
Cc1cccc2nc(Cl)sc12	95950101	FORQCDNLZGMWTM-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	in-vitro
CC(C)[C@H](C)C(C)(C)C	2039808	VZFMYOCAEQDWDY-QMMMGPOBSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
CCCNc1ccc(Cl)c(C)c1	83340876	SCWLJOBSLWCBFB-UHFFFAOYSA-N	183.682	3.470	0	40	AGAB	
CSC(=S)Nc1ccccc1C	1668413	DFFAGVJEAHWJLH-UHFFFAOYSA-N	197.328	3.055	0	40	AGAB	
CCC1=C(C)CN(C)c2ccccc21	4823405	VPCAFLPLZJTWBU-UHFFFAOYSA-N	187.286	3.320	0	40	AGAB	
C/C=C\[C@H](C)C(=O)OCCCCCC	38642928	BSKRYZBCMPUFRS-GWZUUTHWSA-N	198.306	3.322	0	40	AGAB	endogenous,in-man
CC(C)c1cccc(Cl)c1O	39647382	OMVPLNVGFKQPDD-UHFFFAOYSA-N	170.639	3.169	0	40	AGAB	
CCCCC(=O)c1ccnc(Cl)c1	43210597	HRCOUUGWAXCTQP-UHFFFAOYSA-N	197.665	3.108	0	40	AGAB	
CCCCC[C@H](N)c1ccc(C)o1	49844641	WKKYWVQNHUBQDS-JTQLQIEISA-N	181.279	3.168	0	40	AGAB	
Cc1cc(F)ccc1C(=O)C(C)(C)C	55199572	AOTGLAPQFNLTPS-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CSc1nccc2c1[C@@H]1CC[C@@H]2C1	100038461	ZBXOVOHAUQHUKV-HTQZYQBOSA-N	191.299	3.168	0	40	AGAB	
CC[C@@](C)(OC)c1ccc(C)cc1	3846239	IEJGBLWKIGEYRD-GFCCVEGCSA-N	178.275	3.267	0	40	AGAB	
COc1ccc(C)cc1NCC(C)C	19914304	NBGFDMITGNTYIB-UHFFFAOYSA-N	193.290	3.072	0	40	AGAB	
O=Cc1csc(-c2ccccc2)c1	20032333	MRQNPSAUIRGUSO-UHFFFAOYSA-N	188.251	3.228	0	40	AGAB	
CC[C@@H](C)CN[C@@H](C)c1ccccc1	20085316	VOWTWTNWYPEPNV-NEPJUHHUSA-N	191.318	3.383	0	40	AGAB	
CCC(=O)c1ccc(Cl)c(F)c1	38530071	FNPWFFVVAPSNJH-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
Cc1cc(-c2cccnc2)ccc1F	47217198	MCOBMTWLTAZAMK-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCCSc1ccccc1[C@H](C)O	82616575	MDOOIHMWABOPDJ-VIFPVBQESA-N	196.315	3.242	0	40	AGAB	
CCNc1c(C)cccc1Cl	85387775	ZTXMIFIAUXVBMC-UHFFFAOYSA-N	169.655	3.080	0	40	AGAB	
CCC[C@H](C)Nc1ccccc1OC	19902109	JKLFJKPIJJTQEE-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
CN[C@H](c1ccc(Cl)cc1)C1CC1	35117223	ZPZKIRQORLADPV-NSHDSACASA-N	195.693	3.011	0	40	AGAB	in-vitro
CCCCCC[C@@H]1COC(C)(C)O1	44135110	MUILHUKUEHILTA-SNVBAGLBSA-N	186.295	3.108	0	40	AGAB	
C/C=C\[C@H]1OC[C@@H](CC)[C@@H](CCC)O1	61966129	ZBUDOBDQRRGWFF-PWCBWQNNSA-N	198.306	3.130	0	40	AGAB	
CCCC[C@@](C)(O)c1ccccc1	2046217	HANZCFMKZJDWMT-GFCCVEGCSA-N	178.275	3.084	0	40	AGAB	
CC/C=C/COc1ccc(C)cc1	3164017	KHBPLNSPYAXCDQ-SNAWJCMRSA-N	176.259	3.340	0	40	AGAB	
Cc1ccc(Nc2ccccn2)c(C)c1	5337173	YFFWPRQWMXLDJE-UHFFFAOYSA-N	198.269	3.442	0	40	AGAB	
CCCC(=O)c1cccc(Cl)c1	36179712	ATDDFEIRQJWWAO-UHFFFAOYSA-N	182.650	3.323	0	40	AGAB	
CCCC/C=C/CCOC(=O)CC	38647451	NTQOADMSKSBQCI-BQYQJAHWSA-N	184.279	3.076	0	40	AGAB	
CCC[C@@H](F)C(=O)c1ccccc1	39054941	RPMYYOMYKLOZNP-SNVBAGLBSA-N	180.222	3.008	0	40	AGAB	in-vitro
FC(F)(F)c1cccc2ncccc12	82789141	YIFZKLFTSGGGQW-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	in-vitro
Clc1cccc(-c2ccccn2)c1	15441413	BMGXTZHPKNTDHN-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CCc1ccc(C(O)(CC)CC)cc1	53296647	NPPYQMPVKCBUFO-UHFFFAOYSA-N	192.302	3.257	0	40	AGAB	
Cc1ccc(C(F)F)cc1F	66323215	UCOCOWUDEBTMBY-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	in-vitro
CC1(C)CNc2c(Cl)cccc21	71484961	IISPPYWDLVFVDQ-UHFFFAOYSA-N	181.666	3.043	0	40	AGAB	
FC(F)c1ncc(Cl)cc1Cl	77012129	MGNVNKJDLXVVQR-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
Cc1cc(Cl)cc2c1N[C@@H](C)CC2	217606316	TXNGTFADRIZIQB-QMMMGPOBSA-N	195.693	3.395	0	40	AGAB	
CC(C)C(O)(C(C)(C)C)C(C)(C)C	1615330	DXYPGMZJNUIZMU-UHFFFAOYSA-N	186.339	3.466	0	40	AGAB	
Cc1coc2cc(Cl)ccc12	34616299	HYJFWCVQJOZCDT-UHFFFAOYSA-N	166.607	3.395	0	40	AGAB	
CCC[C@@H](O)c1cc(C)c(F)c(C)c1	83685400	VTLRQOQVKVKUSA-LLVKDONJSA-N	196.265	3.276	0	40	AGAB	
CCc1nc(C(F)(F)F)c(C)s1	521824493	DZJWDZGHQRXYDQ-UHFFFAOYSA-N	195.209	3.033	0	40	AGAB	
CC(C)N[C@H](C)c1ccccc1Cl	19880521	ACHMTTKMRFPBCU-SECBINFHSA-N	197.709	3.399	0	40	AGAB	
C[C@@]12CC[C@@H](CC1(Cl)Cl)C2	73417899	KEBQSKUALBYPQJ-RQJHMYQMSA-N	179.090	3.370	0	40	AGAB	
N[C@@H](CC1CCC1)c1ccccc1F	83841405	GEPLNSUVCAGMGX-LBPRGKRZSA-N	193.265	3.016	0	40	AGAB	
Clc1ccc2c(n1)CCCCC2	228910966	YOGHPNCDTGHBFT-UHFFFAOYSA-N	181.666	3.004	0	40	AGAB	
CC(=O)O[C@H]1C[C@H](C(C)C)CC[C@@H]1C	1597138	JAKFDYGDDRCJLY-WCQGTBRESA-N	198.306	3.010	0	40	AGAB	
CC[C@H]1CCc2ccccc21	1670982	SECAQUZEXAHWBA-VIFPVBQESA-N	146.233	3.126	0	40	AGAB	
CCCc1ccc([C@@](C)(O)CC)cc1	55241697	NNQBCZFNOCVIKF-ZDUSSCGKSA-N	192.302	3.257	0	40	AGAB	
CC[C@H](C(=O)O)C1C[C@@H](C)C[C@H](C)C1	86338731	GBJFKPNVKOAZAJ-QXEWZRGKSA-N	198.306	3.170	0	40	AGAB	
CC[C@@H](C)OCc1ccc(S)cc1	95738773	GHGKQMUATRQMDT-SECBINFHSA-N	196.315	3.290	0	40	AGAB	
Cn1c(C(C)(C)C)csc1=S	343071	ABLRWXROYIRJHO-UHFFFAOYSA-N	187.333	3.114	0	40	AGAB	
CNc1ccc2[nH]c3ccccc3c2c1	1610806	OTPOWFZNAXMXOV-UHFFFAOYSA-N	196.253	3.363	0	40	AGAB	
CC1(C)C2=CCCC[C@@]2(C)CC[C@@H]1O	1715890	YZJHXJBUXWOQSC-AAEUAGOBSA-N	194.318	3.284	0	40	AGAB	
C[C@H]1CCCC[C@H]1Nc1ccccn1	20561831	SKFMOLHFUXZZPK-WDEREUQCSA-N	190.290	3.072	0	40	AGAB	
CCCN[C@H](c1ccccc1)C(C)C	34115959	IRFAYWANRDSOEU-ZDUSSCGKSA-N	191.318	3.383	0	40	AGAB	
Clc1nc2ccccc2n1C1CC1	38973893	FBJWXQWZWIISCG-UHFFFAOYSA-N	192.649	3.025	0	40	AGAB	
C1=Cc2c(ccc3ccccc23)OC1	39207854	VCMLCMCXCRBSQO-UHFFFAOYSA-N	182.222	3.245	0	40	AGAB	
C[C@@H]1C[C@@H](c2ccccc2)CCC1=O	43654175	KTIRQKUKTFCXLO-PWSUYJOCSA-N	188.270	3.159	0	40	AGAB	
CC[C@H](C)OCc1ccccc1S	95738782	WREJDEBZPBEYBH-VIFPVBQESA-N	196.315	3.290	0	40	AGAB	
Clc1ccc2[nH]c3c(c2c1)CCC3	403386	HKLFFMNEWYOFPM-UHFFFAOYSA-N	191.661	3.310	0	40	AGAB	
c1ccc2c(c1)-c1ccccc1[C@H]1N[C@H]21	1567880	INLXKCRNWNDSBY-ZIAGYGMSSA-N	193.249	3.053	0	40	AGAB	
Cc1ccccc1-c1ccccc1O	16947350	APNFMEVVIUSJSX-UHFFFAOYSA-N	184.238	3.368	0	40	AGAB	
CCC(C)(C)C(=O)c1cccs1	54402077	SWSORZOSUUJJCW-UHFFFAOYSA-N	182.288	3.367	0	40	AGAB	
CCO[C@@H](c1ccc(N)cc1)C(C)C	72220303	LPXCUMHPTKGWBO-GFCCVEGCSA-N	193.290	3.002	0	40	AGAB	
O=C(O)c1cccc(C2CCCC2)c1	1715565	GQVWASOWRGJNCI-UHFFFAOYSA-N	190.242	3.042	0	40	AGAB	in-vitro
Oc1ccccc1-c1cccc(F)c1	16948312	UGIXDTDMOHYTFP-UHFFFAOYSA-N	188.201	3.198	0	40	AGAB	
OCc1cc2c(Cl)cccc2s1	32911429	LKONFPJHMRSPAD-UHFFFAOYSA-N	198.674	3.047	0	40	AGAB	in-vitro
C[C@@H](NCc1ccccc1)C(C)(C)C	38325161	GDVJAMSIPVNJFL-LLVKDONJSA-N	191.318	3.211	0	40	AGAB	in-vitro
Cc1nc2c(C)c(C)ccc2s1	43220513	XUKYAGRJUUZOCZ-UHFFFAOYSA-N	177.272	3.222	0	40	AGAB	in-vitro
Cc1cccnc1[C@@H]1C=CCCC1	45028379	DISKJQCEDBBWOL-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
CCC(O)(CC)c1cc(C)ccc1C	53303027	WCBZORRUXRYMHS-UHFFFAOYSA-N	192.302	3.311	0	40	AGAB	
O[C@@H]1CCCC[C@H](c2ccccc2)C1	70776753	PWEFIUJVBSBVHN-QWHCGFSZSA-N	190.286	3.095	0	40	AGAB	in-vitro
C1=C[C@@H]2C[C@H]1C[C@@H]2c1ccccc1	71789830	PGNNHYNYFLXKDZ-CYZMBNFOSA-N	170.255	3.366	0	40	AGAB	
CSc1ccc(C)c(Cl)c1	78379028	WHADXSMKJDNHKP-UHFFFAOYSA-N	172.680	3.370	0	40	AGAB	
CC[C@](C)(O)c1ccc(C)c(Cl)c1	95739078	UTUFKRWGKGCDCA-NSHDSACASA-N	198.693	3.266	0	40	AGAB	
CCCC1CCC(NC(C)C)CC1	20085506	PHGGDIFLJVWSNR-UHFFFAOYSA-N	183.339	3.343	0	40	AGAB	in-vitro
Fc1ccc(-c2ccco2)cc1	35940015	APBVLJUMOAPYFA-UHFFFAOYSA-N	162.163	3.086	0	40	AGAB	
C=Cc1ccc2cccc(O)c2c1	200857296	BUESVPZFYZRHHU-UHFFFAOYSA-N	170.211	3.188	0	40	AGAB	
COc1ccc(Cl)cc1C1CC1	238339945	ZNQZJHPLSDGALE-UHFFFAOYSA-N	182.650	3.226	0	40	AGAB	
CCC[C@H](O)c1cccc(CC)c1	83574200	OTIPMEUWAAWQAK-LBPRGKRZSA-N	178.275	3.083	0	40	AGAB	
C[C@H]1CC[C@@H]1CNc1ccccc1	256049929	BZMBYPUWULPJRA-WDEREUQCSA-N	175.275	3.145	0	40	AGAB	
CCCCN[C@H](C)c1ccccc1C	19907060	IUBIYHQARZNQDS-GFCCVEGCSA-N	191.318	3.446	0	40	AGAB	
CC(C)CCN[C@@H](C)c1cccs1	19911965	ZMOMQXHWOYIAOQ-JTQLQIEISA-N	197.347	3.445	0	40	AGAB	
Cc1cc(F)cc(C(=O)C(C)(C)C)c1	86692968	SKFVOIBTLVHLER-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
Cc1ccc(-c2cccc(F)n2)cc1	91364320	HXQJIZMCDAUPCA-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCCOCC(C)(C)C(F)(F)F	1083808031	VYGMFSRIVMVUSP-UHFFFAOYSA-N	184.201	3.002	0	40	AGAB	
Cc1c(C)n(C)c2c(C)cccc12	9372401	XFMIBSDZPCAMEH-UHFFFAOYSA-N	173.259	3.104	0	40	AGAB	
N[C@@H](c1ccsc1)C1CCCCC1	37466491	PYHZFZHWXBPZDK-LLVKDONJSA-N	195.331	3.328	0	40	AGAB	
O=C(O)CC1CCC2(CCCC2)CC1	84238890	LEEUEVOIJKGQQY-UHFFFAOYSA-N	196.290	3.212	0	40	AGAB	
CC(C)(C)[C@@H]1CCCC(=O)CC1	5434554	PDCFNNIMYIKGMD-SECBINFHSA-N	168.280	3.182	0	40	AGAB	in-vitro
CC(C)CC(=O)c1ccc(F)c(F)c1	36157110	JUZCLFOFNPKETH-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccccc1F	82561312	CNXAMVHSXYUKKO-MRVPVSSYSA-N	180.222	3.055	0	40	AGAB	
CN[C@@H]1CCCC[C@@H]1C1CCCCC1	35014550	ZCJLHKBUYNPWLZ-CHWSQXEVSA-N	195.350	3.345	0	40	AGAB	
CCCC/C=C\C(F)(F)F	71621040	QRILSXJWCCVOIT-WAYWQWQTSA-N	152.159	3.295	0	40	AGAB	
C[C@H]1CC[C@@H]2C[C@@H]1PC[C@@H]2C	100262777	ZFQDZRKZDDYFJO-QEYWKRMJSA-N	170.236	3.119	0	40	AGAB	
FC(F)=C(F)Oc1ccccc1	34753429	HVUFSELLSNXJCA-UHFFFAOYSA-N	174.121	3.101	0	40	AGAB	in-vitro
CCCN[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C	128752608	SWTZARARTWNVBV-NTZNESFSSA-N	195.350	3.201	0	40	AGAB	
COC1=CCC=C(C(C)(C)C)C1	1591529	FEJIEGFJEIHSJM-UHFFFAOYSA-N	166.264	3.283	0	40	AGAB	
CC(C)NCCC1CCCCCC1	1646348	XBMRORPXHSISOB-UHFFFAOYSA-N	183.339	3.345	0	40	AGAB	
C=Cc1ccc(O[C@H](C)OCC)cc1	33992319	DTNCNFLLRLHPNJ-SNVBAGLBSA-N	192.258	3.091	0	40	AGAB	in-vitro
CC(C)Sc1ccc([C@H](C)N)cc1	37492263	LRDXHVBIGLAVCI-VIFPVBQESA-N	195.331	3.207	0	40	AGAB	in-vitro
Cc1ccc2c(c1)C[C@@H](C)CC2	95891346	SOAPJKOPHBEWOH-JTQLQIEISA-N	160.260	3.120	0	40	AGAB	
CCCCC[C@@]1(C)OCC[C@@H](C)O1	1677958	SQOUCGMOYCMFJZ-MNOVXSKESA-N	186.295	3.108	0	40	AGAB	
CCCC(=O)CCc1ccc(F)cc1	2599144	RVBBTVUGQWQEEW-UHFFFAOYSA-N	194.249	3.128	0	40	AGAB	
C[C@H](F)CCCc1ccccc1	71613680	UUSDRJMGNWECCO-JTQLQIEISA-N	166.239	3.367	0	40	AGAB	in-vitro
CC(C)[C@H]1C=Cc2ccccc21	2043238	VTACPFVLSHWTGG-LLVKDONJSA-N	158.244	3.453	0	40	AGAB	
Fc1cc(S)cc(C(F)(F)F)c1	95740310	VAPVVBJMUGCOSS-UHFFFAOYSA-N	196.168	3.133	0	40	AGAB	
C[C@@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1(C)C3	103637652	RTPQXHZLCUUIJP-ZIQFBCGOSA-N	164.292	3.469	0	40	AGAB	
O=C(c1ccc(F)c(Cl)c1)C1CC1	2514282	UWLYSHCUFNFEPS-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
Cc1c([C@@H](C)N)sc2ccccc12	32625180	UXKMJXGBXBAIJA-MRVPVSSYSA-N	191.299	3.229	0	40	AGAB	in-vitro
CCC(C)(C)C1CCC(C)(O)CC1	37375606	QSXHWXQRWUXNEC-UHFFFAOYSA-N	184.323	3.364	0	40	AGAB	
CC(C)c1c[nH]c2ccccc12	37625182	ZFDQHODXVZRPFG-UHFFFAOYSA-N	159.232	3.291	0	40	AGAB	in-vitro
CC1=C[C@@H]2C[C@@H]1c1ccccc12	101048951	KAFRCCLATANKKK-SKDRFNHKSA-N	156.228	3.217	0	40	AGAB	
Cc1c(F)cccc1C(=O)C(C)(C)C	307754222	YMSNLZXCNFJELE-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CCC1(C)COC2(CCCCC2)OC1	1670817	MOSSEOLAKGDPIY-UHFFFAOYSA-N	198.306	3.110	0	40	AGAB	
Cc1c[nH]c2cc(C(F)(F)F)ccc12	2384080	ILZTWXURGRBKKI-UHFFFAOYSA-N	199.175	3.495	0	40	AGAB	
CC(C)(C)CC(=O)c1ccc(F)cc1	2514151	WTIVJNOMENQSHG-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	in-vitro
CC(C)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C	35439069	CVSPPCVCFBKWLC-FRRDWIJNSA-N	197.366	3.445	0	40	AGAB	
CC[C@@H](C)c1csc(NC2CC2)n1	61714528	QNNSOCQOYIELBJ-SSDOTTSWSA-N	196.319	3.231	0	40	AGAB	
[C-]#[N+]c1cccc(Cl)c1C	100054820	SGSGOIOBSLLNIQ-UHFFFAOYSA-N	151.596	3.199	0	40	AGAB	
Cc1cc([Si](C)(C)C)ccc1Cl	195756201	FUWSFLGXGSIQQN-UHFFFAOYSA-N	198.769	3.194	0	40	AGAB	
c1coc(-c2ccc3[nH]ccc3c2)c1	2526980	UXPXQSWKWHQUCB-UHFFFAOYSA-N	183.210	3.428	0	40	AGAB	
Cc1ccc([C@@H]2NCCC[C@H]2C)cc1	19808192	HKWHMGVCYMBYQB-DGCLKSJQSA-N	189.302	3.056	0	40	AGAB	in-vitro
CC(C)[C@H](C)Nc1ccccc1F	19944483	DUPWXTJVEFVVOY-VIFPVBQESA-N	181.254	3.282	0	40	AGAB	
Cc1csc2c(Cl)nccc12	80209877	JLHSWJPUDDAHMN-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	
FC(F)c1cc2cccnc2s1	575629428	WTOBRJWZDDCYQW-UHFFFAOYSA-N	185.198	3.234	0	40	AGAB	
CCCSc1cccc([C@H](C)O)c1	82761947	USGQWIXXRBPROV-VIFPVBQESA-N	196.315	3.242	0	40	AGAB	
Cc1ccc(F)cc1-c1ccc[nH]1	953063270	VIBBHUIJQOHTGM-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
C[C@@]12CCCC[C@H]1C2(Cl)Cl	164115	UCEAUNOCSWJITA-RNFRBKRXSA-N	179.090	3.370	0	40	AGAB	
C[C@@H](CCCC(=O)O)c1ccccc1	3852263	GNGOCTGYZKLPOS-JTQLQIEISA-N	192.258	3.045	0	40	AGAB	
CC1(C)CC(C)(C)c2cc(O)ccc21	5762162	OJCRKGPORQMMRN-UHFFFAOYSA-N	190.286	3.351	0	40	AGAB	in-vitro
CCCCOc1cccc(C(C)=O)c1	19423100	OOQSZGGKIJXEFV-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
CCCc1ccc([C@@H](O)CC)cc1	36156353	FJQGKCRAZXIDNI-LBPRGKRZSA-N	178.275	3.083	0	40	AGAB	
CCCN[C@@H](CCC)[C@@H](C)CC	82562568	PKKACNYNMGLGSE-QWRGUYRKSA-N	171.328	3.201	0	40	AGAB	
CC[C@H](C)OCc1ccc(S)cc1	95738775	GHGKQMUATRQMDT-VIFPVBQESA-N	196.315	3.290	0	40	AGAB	
CC(C)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	146125436	WQZDDUOWEBHTQD-QWHCGFSZSA-N	194.318	3.428	0	40	AGAB	
Cc1ccc2c(C)cccc2c1C=O	200089856	MSNZZLVFQPFYMF-UHFFFAOYSA-N	184.238	3.269	0	40	AGAB	
CCCCN[C@@H](C)Cc1ccccc1	17287562	VIAVBPFRYASSKF-LBPRGKRZSA-N	191.318	3.007	0	40	AGAB	
CCC[C@](C)(O)c1ccc(CC)cc1	50014058	JSUMZFAZBJKXHX-ZDUSSCGKSA-N	192.302	3.257	0	40	AGAB	
Nc1c2c(cc3ccccc13)CCCC2	85348043	XLMJNBAZHRTJED-UHFFFAOYSA-N	197.281	3.301	0	40	AGAB	
CCCOc1cc(S)ccc1C	95732666	AQVTVBIBQCNCPB-UHFFFAOYSA-N	182.288	3.073	0	40	AGAB	
CC(C)[C@]1(N)C[C@H]2CC[C@@]1(C)C2(C)C	575423863	SAPCMUKLTFREIR-KGYLQXTDSA-N	195.350	3.186	0	40	AGAB	
FC(F)(F)C(Cl)=C(Cl)Cl	1847423	QSSVZVNYQIGOJR-UHFFFAOYSA-N	199.386	3.434	0	40	AGAB	in-vitro
Cc1cccc(Nc2ccccc2N)c1	2529299	MKWLGVQXOJRYGU-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	
CC1=C(C)CC(C)(C)C1	2564194	NOZQIIOHDFVATK-UHFFFAOYSA-N	124.227	3.143	0	40	AGAB	
CC[C@](C)(O)c1ccc(C(C)C)cc1	55241229	JSEZICGZZUTJDS-ZDUSSCGKSA-N	192.302	3.428	0	40	AGAB	
CC(C)(C)c1ccc2c(c1)NCCC2	57936792	AFZSGCONAXOJHA-UHFFFAOYSA-N	189.302	3.342	0	40	AGAB	
Cc1cc(C)c2c(Cl)noc2c1	72209023	GWMXOCHYTAPMHU-UHFFFAOYSA-N	181.622	3.098	0	40	AGAB	
CC/C=C\CCOC(=O)/C(C)=C\CC	83310087	RTISFZCHFHFOOK-XEZITKEBSA-N	196.290	3.242	0	40	AGAB	
C[C@H]1CCCCC1(C)C	1699428	MEBONNVPKOBPEA-QMMMGPOBSA-N	126.243	3.223	0	40	AGAB	
CC(=O)OCCCCCCC(C)C	5758365	LJSJTXAZFHYHMM-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	
N[C@H](c1ccsc1)C1CCCCC1	37466493	PYHZFZHWXBPZDK-NSHDSACASA-N	195.331	3.328	0	40	AGAB	
C/C=C(\C)[C@@H](O)CCCCCC	95611684	JGTITGRGOPZFAT-UAWPZABVSA-N	170.296	3.284	0	40	AGAB	
CC(C)(C)[C@@H]1CNc2ccccc21	98095372	UGMHCUGSEVODRD-SNVBAGLBSA-N	175.275	3.242	0	40	AGAB	in-vitro
CC[C@@H]1CCc2ccccc2C1	77869915	JUANVGODPSRCGD-SNVBAGLBSA-N	160.260	3.202	0	40	AGAB	
CCCSc1cccc(C(C)=O)c1	82761275	QGGFFTGXCNBAIW-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CCO[C@H](C)[C@H]1C[C@H]1c1ccccc1	575422566	HVEOWSVMJOKRQC-RTXFEEFZSA-N	190.286	3.215	0	40	AGAB	
CC[C@H](N)c1ccc(C(C)C)cc1	2732136	BJLZRVDZPRNPIM-LBPRGKRZSA-N	177.291	3.220	0	40	AGAB	
CCc1c(C)[nH]c2ccccc12	3847694	UTFUFZSBOJRSGN-UHFFFAOYSA-N	159.232	3.039	0	40	AGAB	
Cc1ccccc1-c1ccncc1	13234474	WIMXAKQSDVSRIW-UHFFFAOYSA-N	169.227	3.057	0	40	AGAB	
CCc1ccc(N[C@@H](C)CC)cc1	19772319	PRYQDAWNDVCHGI-JTQLQIEISA-N	177.291	3.459	0	40	AGAB	
CC[C@H](NC(C)C)c1ccccc1	19880508	UIRHNVZMIFRCLF-LBPRGKRZSA-N	177.291	3.136	0	40	AGAB	in-vitro
CC(=O)CCCCCCCCC(C)=O	32155500	IALFUWZSWAKBDF-UHFFFAOYSA-N	198.306	3.285	0	40	AGAB	
C[C@@H]1CCC[C@@H](NCC(C)(C)C)[C@@H]1C	41051137	ZSHFXXYWTSELIO-IJLUTSLNSA-N	197.366	3.447	0	40	AGAB	
CC1(C)C[C@H]1c1ccccc1	71795047	CPCCZGGBKTXNOX-JTQLQIEISA-N	146.233	3.200	0	40	AGAB	
FC(F)c1cc(Cl)nc(Cl)c1	77012052	DSNKYXKLEBONAK-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	in-vitro
Cc1c(Cl)ccc2c1N[C@H](C)CC2	108305808	TWCCBNLZWPCGGU-SSDOTTSWSA-N	195.693	3.395	0	40	AGAB	
CCC(=O)c1ccc(SC)cc1	337871	FTJGECIARDVRJC-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
CCC[C@@H](C)Nc1ccc(F)cc1	19942484	CRZFLRYHKKTVEF-SECBINFHSA-N	181.254	3.426	0	40	AGAB	
COc1ccccc1Cc1ccccc1	32234081	JWJSKGVHLIHVPB-UHFFFAOYSA-N	198.265	3.286	0	40	AGAB	
CC[C@](C)(O)c1cc(Cl)ccc1C	95739076	LCTXJXDSSYWMIU-NSHDSACASA-N	198.693	3.266	0	40	AGAB	
CC1(C)/C(=C\F)[C@H]2CC[C@H]1C2	100646374	SBJDLGHVDNFUQR-AFWDEOAXSA-N	154.228	3.296	0	40	AGAB	
C1C[C@H]2C3CCC(CC3)[C@H]2C1	104925188	QQFHDKGHMOYHPI-HWACXVBKSA-N	150.265	3.223	0	40	AGAB	
c1cc(C2CC2)c2cnccc2c1	1250032804	JFTFLOOYFATVBK-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
CCCCCN[C@@H]1CCC[C@@H](C)C1	7261375	MKQYLHQDVAUFIW-VXGBXAGGSA-N	183.339	3.345	0	40	AGAB	
CCC[C@@H](O)c1ccc(C)c(Cl)c1	95729208	IHOBHJLRCABTFU-LLVKDONJSA-N	198.693	3.482	0	40	AGAB	
Cc1ccc(OCC(C)C)c(S)c1	95732674	BGGSZEAFJYOGTN-UHFFFAOYSA-N	196.315	3.319	0	40	AGAB	
Cc1cccc2[nH]cc(C(F)F)c12	575629410	WERBAODNYNMJMY-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
c1ccc([C@H]2Cc3ccccc3N2)cc1	2149869	XZPFOJPRFUSEIH-CQSZACIVSA-N	195.265	3.396	0	40	AGAB	
CC[N+]1=C(C)C(C)(C)c2ccccc21	3131100	BWMDIXROHZDVFT-UHFFFAOYSA-N	188.294	3.103	0	40	AGAB	in-vitro
CC(C)[C@@H]1C[C@H](O)[C@@H](C)[C@@H](C(C)C)C1	4692361	SDUMDALKCPELQS-RVMXOQNASA-N	198.350	3.322	0	40	AGAB	
CC[C@H](C)Nc1ccc(C)cc1F	20371443	LPJWECNKVACUNL-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
CCC(C)(C)C1CCC(NC)CC1	22141807	PFHWQNJQXCYMJM-UHFFFAOYSA-N	183.339	3.201	0	40	AGAB	
COc1ccc2scc(C)c2c1	34241609	XRSDMANDXZPQBY-UHFFFAOYSA-N	178.256	3.218	0	40	AGAB	
Cc1ccc(Cl)c(OC(F)F)c1	41206111	MSQWWFRWHKYEAU-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	in-vitro
C=C(c1ccccc1)c1ccc(N)cc1	96179334	FWBQFHLQLUIRDP-UHFFFAOYSA-N	195.265	3.330	0	40	AGAB	
CC(C)c1ccc(Cl)c(C=O)c1	232759373	RMVNIYZJCQMHPZ-UHFFFAOYSA-N	182.650	3.276	0	40	AGAB	
C[C@@H](NC1CCCC1)c1ccccc1	1742348	QAWCRVLOFPHFRM-LLVKDONJSA-N	189.302	3.280	0	40	AGAB	in-vitro
C[C@H](NC1CC1)c1ccc(Cl)cc1	22168675	UEEBYZBIAVGRDU-QMMMGPOBSA-N	195.693	3.153	0	40	AGAB	
C1=C[C@H]2C[C@H]1C[C@@H]2c1ccccc1	100078260	PGNNHYNYFLXKDZ-WCFLWFBJSA-N	170.255	3.366	0	40	AGAB	
CCc1ccc(C(=O)[C@H](C)CC)cc1	36941859	NDINMMPGWKZNKN-SNVBAGLBSA-N	190.286	3.478	0	40	AGAB	
Cc1cccc([C@@](C)(O)C(C)C)c1C	53328353	VBNPTWBGKVIECZ-ZDUSSCGKSA-N	192.302	3.167	0	40	AGAB	
C[C@H](c1ccccc1)C(F)F	66325784	UEXINFYSJKARLO-SSDOTTSWSA-N	156.175	3.055	0	40	AGAB	
C=Cn1cccc1-c1ccc(OC)cc1	249731	JKAGMSJUDZQKEB-UHFFFAOYSA-N	199.253	3.264	0	40	AGAB	
CC(C)=CCC[C@@]1(C)OCC[C@H](C)O1	1677953	CUALKFUPFIXKCZ-RYUDHWBXSA-N	198.306	3.274	0	40	AGAB	
CC(C)C[C@@H]1C[C@H](O)C[C@@H](C(C)C)C1	12436933	MCWJUBQOTUYWAC-AVGNSLFASA-N	198.350	3.466	0	40	AGAB	
CC[C@H](C(=O)O)C1CCCCCC1	82393124	MOASVPXRPKLDQS-JTQLQIEISA-N	184.279	3.068	0	40	AGAB	
CC[C@H](C)C(=O)c1cccc(F)c1	82561345	HQMPCOQEJKAHRL-QMMMGPOBSA-N	180.222	3.055	0	40	AGAB	
Fc1ccc2c(c1)[nH]c1ccccc12	22003766	RQGSXFCTBTUNRR-UHFFFAOYSA-N	185.201	3.460	0	40	AGAB	in-vitro
Cc1ccc(F)c2c(Cl)ccnc12	35731100	XLTWKVQRCXYHSD-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
CCCc1ccc([C@H](O)CCC)cc1	36156804	GULNUIVHBYSTNR-CYBMUJFWSA-N	192.302	3.473	0	40	AGAB	
CCCc1ccccc1NC(C)C	36974760	XIFDTNDLTCYGGE-UHFFFAOYSA-N	177.291	3.459	0	40	AGAB	
CC(C)CC(=O)c1cccc(F)c1F	69640551	SVDOCLZWNNOYKA-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CCC[C@@H](C)C(=O)c1ccccc1	1673979	VXGJFMHAPUVWSB-SNVBAGLBSA-N	176.259	3.306	0	40	AGAB	
CC[C@H](CCC(=O)O)C1CCCCC1	2042954	YBPBWSMRTHCKFS-SNVBAGLBSA-N	198.306	3.458	0	40	AGAB	
C[C@@H](NC1CC1)c1cccc(Cl)c1	19259108	FOACGCBCJXZXRW-MRVPVSSYSA-N	195.693	3.153	0	40	AGAB	
C/C=C1/C[C@@H]2C[C@H](OC(C)C)[C@H]1C2	95936451	DFAHIMHECXLSIS-QFZQLBPYSA-N	180.291	3.156	0	40	AGAB	
CCCCc1ccc(C=O)n1C(C)C	226026829	OUBKPXBHPMXEOP-UHFFFAOYSA-N	193.290	3.224	0	40	AGAB	
CCCCCCOC(=O)C(C)(C)C	1711253	RQSINLZXJXXKOH-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	
CC12CCC(CC1)C2(C)C	1758805	BEWYHVAWEKZDPP-UHFFFAOYSA-N	138.254	3.223	0	40	AGAB	in-vivo
FCCCCCCCCF	2034571	WVRAAZVJSUMZTJ-UHFFFAOYSA-N	150.212	3.266	0	40	AGAB	
Cc1cc([N+]#N)ccc1N1CCCC1	5160122	ADOGRHNJEKVFAC-UHFFFAOYSA-N	188.254	3.080	0	40	AGAB	
c1cncc(-c2cccc3[nH]ccc23)c1	34127975	PYDJZBNGMFCRJF-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CC[C@H](C)NCc1cc(C)ccc1C	35843783	UOPQKOGFEHHUSX-LBPRGKRZSA-N	191.318	3.192	0	40	AGAB	
Clc1cccc2c1CCC=C2	71259683	JROPOGXVCHJPHT-UHFFFAOYSA-N	164.635	3.299	0	40	AGAB	
CC[C@H](O)c1cc(C)c(C)cc1C	78676632	WDVACRSSXDNBTD-LBPRGKRZSA-N	178.275	3.055	0	40	AGAB	
CCOc1cc(-c2ccccc2)ccn1	90413572	PVNZXGALDHECAQ-UHFFFAOYSA-N	199.253	3.147	0	40	AGAB	
CC[C@H](O)c1ccc(Cl)cc1C	95729399	YQKQRCCTGXJEIY-JTQLQIEISA-N	184.666	3.092	0	40	AGAB	
CP(C)(=O)/C=C/c1ccccc1	5515234	RIGYLTGOXMPUQG-CMDGGOBGSA-N	180.187	3.280	0	40	AGAB	
C[C@@H](NC1CCCC1)c1cccs1	19883446	CYWQAZULKSEVIG-SECBINFHSA-N	195.331	3.341	0	40	AGAB	
Cc1ccccc1N[C@@H](C)C(C)C	19965021	QQRPWTQVJGSRIE-NSHDSACASA-N	177.291	3.451	0	40	AGAB	
C[C@@H](N)c1cccc(-c2ccccc2)c1	28224889	CHKUZHZWJGZNBC-LLVKDONJSA-N	197.281	3.373	0	40	AGAB	
FC(F)c1ccnc(Cl)c1Cl	96179455	OYUPPTKJLOFLJJ-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
Cc1cc(Nc2ccccc2)cc(C)n1	238486525	YBGLUIXYZLGSOM-UHFFFAOYSA-N	198.269	3.442	0	40	AGAB	
S=c1ccc2ccccc2o1	2038201	FRZDLTCXOSFHJC-UHFFFAOYSA-N	162.213	3.162	0	40	AGAB	
CC[C@H](CC(C)C)C(=O)OC(C)C	2042424	UOQLOXAFGSFQEK-SNVBAGLBSA-N	186.295	3.010	0	40	AGAB	
CC1=C[C@H](C)[C@H]2CO[C@@H](C(C)C)[C@@H]1C2	2138381	KWFNXHGFKQKQNM-SQNXGDPESA-N	194.318	3.260	0	40	AGAB	biogenic
Cc1cccc(C)c1C(=O)C1CCC1	2514322	MLPMVPJDPBTASK-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
CC(C)(C)C[C@H](N)c1ccc(F)cc1	19421555	MKWUIZGKZIUVGC-NSHDSACASA-N	195.281	3.262	0	40	AGAB	in-vitro
CC(C)c1c[nH]c2cccc(F)c12	98213771	IGSHJUARCAZISO-UHFFFAOYSA-N	177.222	3.430	0	40	AGAB	
Cc1cc([C@H](C)O)cc(C)c1Cl	95729038	DAXWKGHSAYNCRF-QMMMGPOBSA-N	184.666	3.010	0	40	AGAB	
C[C@H](NC1CC1)c1ccccc1Cl	19261347	LLWLXYGPGGEOBT-QMMMGPOBSA-N	195.693	3.153	0	40	AGAB	in-vitro
O=Cc1cc2cc(Cl)ccc2s1	52507727	ZKNZDTHWZYRQIH-UHFFFAOYSA-N	196.658	3.367	0	40	AGAB	in-vitro
Cc1cc(O)c(C(C)(C)C)cc1F	95942535	QIAJAPAPIQKNDQ-UHFFFAOYSA-N	182.238	3.137	0	40	AGAB	in-vitro
C[Si](C)(C)Cc1cccs1	197036612	SDZJDIGCNMPIMU-UHFFFAOYSA-N	170.353	3.168	0	40	AGAB	
c1coc(CNC2CCCCCC2)c1	2380250	ZPHJKAAPBGKDDK-UHFFFAOYSA-N	193.290	3.092	0	40	AGAB	
C=COC(=O)C(C)(C)CCCCC	2558996	GFMSTQUPERDVHQ-UHFFFAOYSA-N	184.279	3.280	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1ccccc1F	19882178	BGMWTBZPONRDDP-ZJUUUORDSA-N	195.281	3.275	0	40	AGAB	
CCC[C@@H](C)Nc1cccc(OC)c1	19964197	NPRLLOFUHBQGOV-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
CC(C)(C)[C@@H](N)CCC1CCCC1	42375099	SIXICMBYCGOHLJ-NSHDSACASA-N	183.339	3.330	0	40	AGAB	in-vitro
Cc1ccc2c(c1C)NCC[C@@H]2C	83963750	UGWWSPYAHZOXSX-VIFPVBQESA-N	175.275	3.223	0	40	AGAB	
CC(C)N[C@@H](C)CCc1ccccc1	19880490	TVRDURQSCJHQCY-LBPRGKRZSA-N	191.318	3.006	0	40	AGAB	
CCCCc1ccc([C@@H](O)CC)cc1	36156793	YYQZLCBPVKSJPF-ZDUSSCGKSA-N	192.302	3.473	0	40	AGAB	
Cc1ccc2c(c1C)NCC[C@H]2C	83963751	UGWWSPYAHZOXSX-SECBINFHSA-N	175.275	3.223	0	40	AGAB	
Fc1ccc2[nH]cc(CC3CC3)c2c1	96029509	WJMUJJIUMVTFEG-UHFFFAOYSA-N	189.233	3.260	0	40	AGAB	
O=C(c1ccc(Cl)cc1F)C1CC1	2514291	YXKWPFIGAHBKIM-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
CC=C1C2CC3CC(C2)CC1C3	2582887	DDSATBSDGAPDPM-UHFFFAOYSA-N	162.276	3.389	0	40	AGAB	
CCCCCN[C@@H](C)[C@@H](C)CC	20086774	VXADXJROTWOOIV-QWRGUYRKSA-N	171.328	3.201	0	40	AGAB	
CC(C)(C)C(=O)c1cc(F)ccc1F	36940216	IXOVOKPUYZKYQU-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
C/C=C(C)\C=C\C=C(C)C	77045808	GQVMHMFBVWSSPF-DAIHKBMKSA-N	136.238	3.475	0	40	AGAB	
Cc1cc(F)ccc1-c1ccccn1	95728188	XBHUYRTZJORULV-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
Cc1cc(Cl)nc(C)c1Cl	95930597	PTSFSNGMYIAAJK-UHFFFAOYSA-N	176.046	3.005	0	40	AGAB	
Cc1ccc(-c2ccccn2)s1	34727723	GYIIMRAUHWVENH-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
Cn1c2c(c3ccccc31)CCCC2	1055865	LXRZSWPAXJBXQM-UHFFFAOYSA-N	185.270	3.057	0	40	AGAB	
Fc1ccc(F)c(NC2CCCC2)c1	19907770	SBJBVEUXQPJPKT-UHFFFAOYSA-N	197.228	3.319	0	40	AGAB	
Cc1cc(Cl)cc2c1N[C@H](C)CC2	217606239	TXNGTFADRIZIQB-MRVPVSSYSA-N	195.693	3.395	0	40	AGAB	
CCCCCCN[C@H](C)C(C)C	2027673	BKTNILPJQUOZES-LLVKDONJSA-N	171.328	3.201	0	40	AGAB	
CCCc1nc2cc(C)c(C)cc2[nH]1	28000691	CEBIUPNWQBWRSS-UHFFFAOYSA-N	188.274	3.132	0	40	AGAB	
Clc1cccc(-c2cccnc2)c1	36532585	CRQZOMYXIFKGSG-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
O=C(O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21	1444895	LZILGJHQBKWXGQ-DCAQKATOSA-N	196.290	3.068	0	40	AGAB	
CC(=O)SCC[C@H]1CC=CCC1	5434355	NFHNDBWOXMTKLD-JTQLQIEISA-N	184.304	3.013	0	40	AGAB	
Cc1ccccc1-c1cccnc1	6756127	RWQQGQLBQBGMTO-UHFFFAOYSA-N	169.227	3.057	0	40	AGAB	
Cc1c(Cl)ccc2c1NCCC2	19948215	KMMWZXOTCMABCB-UHFFFAOYSA-N	181.666	3.007	0	40	AGAB	in-vitro
CC(=O)[C@@H]1C[C@H]1c1ccccc1Cl	20594351	OYMIQOBSMFWIGN-UWVGGRQHSA-N	194.661	3.033	0	40	AGAB	in-vitro
Clc1ccc(-c2ccsc2)cn1	45028400	AOZCXDZJFSHRGH-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
Cc1ccc([C@H]2CC2(F)F)cc1	2540261	VCYGRUJYOJHIQL-SECBINFHSA-N	168.186	3.118	0	40	AGAB	
CC1(C)CCCc2c(O)cccc21	4557283	RIAUQNNBRKWTBO-UHFFFAOYSA-N	176.259	3.006	0	40	AGAB	
CC[C@H](C)Nc1ccc(F)c(F)c1	19918404	SCSYQTKCWBLXRB-ZETCQYMHSA-N	185.217	3.175	0	40	AGAB	
CCCCNc1ccccc1F	19944718	WEMUHCTTYPBGCT-UHFFFAOYSA-N	167.227	3.038	0	40	AGAB	
CCC/C=C/c1ccc(C(=O)O)cc1	21982648	WPYZZVKPJHDAOE-SNAWJCMRSA-N	190.242	3.198	0	40	AGAB	
CCC[C@@H](O)c1ccc(CC)cc1	32007206	NMBGYFYUCRRINS-GFCCVEGCSA-N	178.275	3.083	0	40	AGAB	
Cc1ccc(C(=O)CC(C)C)cc1F	37464224	VFZXGWJYTGNOOQ-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CCc1ccc2ccccc2c1O	38234340	KSTGSVANFMJGGB-UHFFFAOYSA-N	172.227	3.108	0	40	AGAB	
CCN(CC)c1ccc(C(F)F)cc1	1857793683	JKHLBDKLADSUHW-UHFFFAOYSA-N	199.244	3.470	0	40	AGAB	
c1ccc(-c2ccc3c(c2)CCN3)cc1	16946453	OTLWHHHZQLDXEK-UHFFFAOYSA-N	195.265	3.322	0	40	AGAB	in-vitro
CCCCNc1cccc(CC)c1	19962285	YQKSFGMSRPFVRU-UHFFFAOYSA-N	177.291	3.461	0	40	AGAB	
CC[C@@H](C)CNCc1cccc(C)c1	20134458	OWRUVOBYZXRZON-LLVKDONJSA-N	191.318	3.131	0	40	AGAB	
CCc1cc(C(C)=O)ccc1Cl	95631342	PEHRKFICGLGPIN-UHFFFAOYSA-N	182.650	3.105	0	40	AGAB	
S=c1sc2cccnc2s1	11535681	IFUFQZIMQOSFIF-UHFFFAOYSA-N	185.298	3.087	0	40	AGAB	
CCCN[C@H](CC)c1ccccc1	19504443	RETZQHBNHAXSEH-GFCCVEGCSA-N	177.291	3.137	0	40	AGAB	in-vitro
Cc1ccc(F)c(NC2CCCC2)c1	20471840	OLACPZKFOVKQBS-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
CC[C@@H](Nc1cccnc1C)C(C)C	85711458	NBZJUENGHQJRQW-LLVKDONJSA-N	192.306	3.237	0	40	AGAB	
Fc1cccc2c1Cc1ccccc1-2	1688065	IAGDDPYFLFGQCX-UHFFFAOYSA-N	184.213	3.397	0	40	AGAB	
CC(C)c1ccc2c(c1)[C@@H](O)CCC2	19727028	MMIFFKJOSAREFC-ZDUSSCGKSA-N	190.286	3.180	0	40	AGAB	
CCCc1nc2cc(Cl)ccc2o1	39222225	NICIXGBYFIYOQB-UHFFFAOYSA-N	195.649	3.434	0	40	AGAB	
CCOCC[C@H](CC)CC(C)C	1646221	CDYDTYULOVVWHC-NSHDSACASA-N	172.312	3.485	0	40	AGAB	
CCCCC/C=C/COC(=O)CCC	2547589	GPINUUWEKPNDBB-CMDGGOBGSA-N	198.306	3.466	0	40	AGAB	
C[C@H]1CC[C@H](C)N1c1ccccc1	4244786	LFUBSXXNGAHHLS-QWRGUYRKSA-N	175.275	3.064	0	40	AGAB	
Cc1cc(Cl)c(O)c(Cl)c1C	67802438	JVCZMDITVDZGTA-UHFFFAOYSA-N	191.057	3.316	0	40	AGAB	
Cc1cccc(NCC(C)C)c1	19877072	JWCZFFVZNIDFIM-UHFFFAOYSA-N	163.264	3.063	0	40	AGAB	
CC(C)c1cccc2c1NCCC2	19948196	FLKGGQQHVGKUHO-UHFFFAOYSA-N	175.275	3.168	0	40	AGAB	in-vitro
CC(=O)c1csc2c(C)cccc12	59178471	PBGIXPDHUQYCFD-UHFFFAOYSA-N	190.267	3.412	0	40	AGAB	
Cl/C=C/C(Cl)(Cl)Cl	64370175	GVVUPGXFVJLPDE-OWOJBTEDSA-N	179.861	3.109	0	40	AGAB	
CCc1ccccc1C(=O)[C@@H](C)CC	229248723	QIWNDXHXPGLASB-JTQLQIEISA-N	190.286	3.478	0	40	AGAB	
CCc1c(C)[nH]c(C(F)F)c1C	575629255	NLKHLIBIENKZEY-UHFFFAOYSA-N	173.206	3.132	0	40	AGAB	
Cc1ccc2cc(C3CC3)ccc2n1	1857793532	GZVLSULCHVKNCU-UHFFFAOYSA-N	183.254	3.421	0	40	AGAB	
CCCCCc1ccccc1O	1569012	MEEKGULDSDXFCN-UHFFFAOYSA-N	164.248	3.125	0	40	AGAB	
N=CN(c1ccccc1)c1ccccc1	5421491	XXTISPYPIAPDGY-UHFFFAOYSA-N	196.253	3.432	0	40	AGAB	
Cc1ccc([C@H]2CCCCC2=O)cc1	5546325	FDTZSXIAYAGOMF-GFCCVEGCSA-N	188.270	3.222	0	40	AGAB	
CC[C@@H](C)CNc1cc(F)cc(F)c1	21018411	XKOCHWIBDAMFCL-MRVPVSSYSA-N	199.244	3.423	0	40	AGAB	
CC/C=C(/C)[C@H](O)CCCCC	38635142	WSTQLNQRVZNEDV-HIJJYWJESA-N	170.296	3.284	0	40	AGAB	
FC(F)(F)Nc1ccccc1Cl	39953718	RHZOXQJCQOHUID-UHFFFAOYSA-N	195.571	3.272	0	40	AGAB	
CCC[C@@H](CC)CC(=O)c1ncco1	43210543	FDDHKQDUVYSDBK-SECBINFHSA-N	195.262	3.074	0	40	AGAB	
C1=C\CCCC/C=C\CC/1	95731536	RDAFFINKUCJOJK-NQOXHWNZSA-N	136.238	3.453	0	40	AGAB	
c1ccc(CN2CCCCCC2)cc1	9224975	PTIVSZNNOUZBKM-UHFFFAOYSA-N	189.302	3.063	0	40	AGAB	
CC1=CC(C)(C)Nc2ccc(F)cc21	34156346	WOWUXBKVJPNKRG-UHFFFAOYSA-N	191.249	3.433	0	40	AGAB	
CC[C@@H](C)C(=O)c1sccc1C	42728576	VATDOAWUWQYLQW-SSDOTTSWSA-N	182.288	3.285	0	40	AGAB	
O=C(c1ccc(F)cc1Cl)C1CC1	2514289	QDTSLTYNCQDYNR-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
CCc1cc(Cl)c2ccccc2n1	36912773	BIEBJJPKQITPSL-UHFFFAOYSA-N	191.661	3.451	0	40	AGAB	
CCC(=O)c1ccc(C)cc1Cl	226170637	IRNFOUGFDQSATN-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CCCCCC(=O)[C@H](C)CC	1702379	SAXOGZBJENMQMR-SECBINFHSA-N	156.269	3.182	0	40	AGAB	in-vitro
Clc1cccc(-c2ccc[nH]2)c1	1706475	HOXQAKYIVLKWTB-UHFFFAOYSA-N	177.634	3.335	0	40	AGAB	
C(=C/c1cccs1)\c1ccncc1	5589269	JADQXNQBEASRFB-ONEGZZNKSA-N	187.267	3.314	0	40	AGAB	
OC1=C2C=Nc3ccccc3N=C2CC1	36047640	RLAWDDXIMCCSEL-UHFFFAOYSA-N	198.225	3.081	0	40	AGAB	
Cc1cc(C)c(C(=O)C2CC2)c(C)c1	36156541	UAXJNKAGLQAWHT-UHFFFAOYSA-N	188.270	3.205	0	40	AGAB	
CC[C@@H](C)Oc1cc(Cl)ccc1N	51609146	XSCFLOFDSYWITQ-SSDOTTSWSA-N	199.681	3.100	0	40	AGAB	
Cc1cc(F)cc2c(Cl)c[nH]c12	238531108	GPSMVHUZEJTHCY-UHFFFAOYSA-N	183.613	3.269	0	40	AGAB	
CCCCC(=O)Oc1ccc(C)cc1	4666341	XDIFYXKFWPNGRV-UHFFFAOYSA-N	192.258	3.091	0	40	AGAB	
CC/C=C/CCC(OCC)OCC	5447633	BOALWZNGHWYCRG-BQYQJAHWSA-N	186.295	3.132	0	40	AGAB	
CN(C)c1ccc(C(C)(C)C)s1	5481597	JMZHZKZTHAFJTD-UHFFFAOYSA-N	183.320	3.112	0	40	AGAB	
CCC/C=C\C(=O)OCCCCCC	31290664	NGQTTWDHJIMWOI-NTMALXAHSA-N	198.306	3.466	0	40	AGAB	
O[C@@H](c1cccc(F)c1)C1CCCC1	37464449	YJXHONVUEUPTHT-GFCCVEGCSA-N	194.249	3.049	0	40	AGAB	
CCc1ccc2oc(=S)[nH]c2c1	39074647	ATVVRGQASASJTO-UHFFFAOYSA-N	179.244	3.053	0	40	AGAB	
[C-]#[N+]c1c(C)cc(C)cc1C	95686595	PNLRXQFLTHXBIT-UHFFFAOYSA-N	145.205	3.163	0	40	AGAB	
CCCC[C@H](CC)C[C@@H](O)CC	5225318	DWMKGYOHPSYFCS-QWRGUYRKSA-N	172.312	3.364	0	40	AGAB	
CCCCC/C=C\COC(=O)CCC	14616889	GPINUUWEKPNDBB-HJWRWDBZSA-N	198.306	3.466	0	40	AGAB	endogenous,in-man
CCCCC(=O)c1ccc(F)c(F)c1	36157108	NGBWEEBWBMSEMD-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
CC(C)c1nccc2ccccc12	39268249	FMJXFOQSCMCXGZ-UHFFFAOYSA-N	171.243	3.358	0	40	AGAB	
O[C@@H]1CCCCCC12CCCCC2	5133981	KZSZWINZIRXXGT-LLVKDONJSA-N	182.307	3.262	0	40	AGAB	
CCCc1cc(O)c(CCC)cc1O	19075678	DOBWIQUTMMPRAK-UHFFFAOYSA-N	194.274	3.003	0	40	AGAB	
CCCCO/C=C1\CC=CCC1	104514749	DLWFAECYDVRTBG-ZHACJKMWSA-N	166.264	3.427	0	40	AGAB	
Clc1cc(Cl)c2occc2n1	307272338	TXSYZLWFRMSFNM-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
Cc1cc(C)c2c(c1C)C(=O)CCC2	4792342	ZPBXTYWAPYEQEH-UHFFFAOYSA-N	188.270	3.131	0	40	AGAB	
Clc1cscc1Cl	6091144	QVFXSOFIEKYPOE-UHFFFAOYSA-N	153.033	3.055	0	40	AGAB	in-vitro
CCCCNc1ccc(C)cc1F	20359884	RJGVYPRAEPUIQR-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
CCC[C@H](O)Cc1cccc(Cl)c1	37464587	XEMKMYUNZPFWDW-NSHDSACASA-N	198.693	3.044	0	40	AGAB	
Cc1ccc(O)c(C2=CCCC2)c1	62701902	NLMXUVAZRGSXNC-UHFFFAOYSA-N	174.243	3.268	0	40	AGAB	
Cc1ccc(OC(F)F)c(Cl)c1	95215769	PYTIPHTVYZLXJY-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
CCC(CC)[C@H](N)c1cccs1	19841847	VPHYOKIJYFKRHQ-JTQLQIEISA-N	183.320	3.184	0	40	AGAB	in-vitro
COc1cccc(NC2CCCC2)c1	19963989	YNLFXHJLHMMPJQ-UHFFFAOYSA-N	191.274	3.050	0	40	AGAB	
Oc1ccccc1C1=CCCCC1	38891094	PLKNGVGPMMDDHG-UHFFFAOYSA-N	174.243	3.350	0	40	AGAB	
Cc1ccc([C@@H]2C=CCCC2)cn1	45028387	WAZNOSRDMRPCON-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
COc1ccc2cc(S)ccc2c1	49955956	QJSIEWDCUOZTDA-UHFFFAOYSA-N	190.267	3.137	0	40	AGAB	
CC(=O)O[C@@H]1CCCC[C@@H]1CC(C)C	492330	FXRDDHAARFQORE-VXGBXAGGSA-N	198.306	3.154	0	40	AGAB	
Cc1ccc(CN[C@H](C)C(C)C)cc1	19962514	JBYVPFBRCVSBQX-GFCCVEGCSA-N	191.318	3.129	0	40	AGAB	
CC(C)c1c[nH]c2c(F)cccc12	98213752	RYBPCUMZFSFKKL-UHFFFAOYSA-N	177.222	3.430	0	40	AGAB	
CC[C@@H](C)Nc1ccc(C)c(F)c1	19956221	IMOZNGQITFSINS-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
Fc1ccc(OC(F)F)c(Cl)c1	34198316	URIVXCYTLSMYHR-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
CCCC(=O)Nc1cccc(C)c1C	361778	RZNFUDMRDGGEKU-UHFFFAOYSA-N	191.274	3.042	0	40	AGAB	
CC(=O)[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	4411163	NZAYQHZPWLDICW-WCQGTBRESA-N	182.307	3.284	0	40	AGAB	
Cc1cc(C)c(CNC(C)C)c(C)c1	19880369	GDSZPSKMCVPOKU-UHFFFAOYSA-N	191.318	3.110	0	40	AGAB	
CC(C)N1CCC[C@@H]1c1ccsc1	72221682	NYQDKIIQKKZFRI-LLVKDONJSA-N	195.331	3.293	0	40	AGAB	
Cc1cc2cc(Cl)ccc2cn1	79048208	VLPNHJHAQSABQP-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
CC(C)C[C@@H]1C[C@H](C(C)C)C[C@H](O)C1	3881989	MCWJUBQOTUYWAC-FRRDWIJNSA-N	198.350	3.466	0	40	AGAB	
CCCC(=O)Cc1ccccc1Cl	32009437	CRBRQNAGCNUPEZ-UHFFFAOYSA-N	196.677	3.252	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(C)cc1C	86336420	VTOUBPDFPUPGBV-CYBMUJFWSA-N	192.302	3.311	0	40	AGAB	
CCCO[C@@H](C)c1ccc(C)c(N)c1	218264906	LTCRGYBQPKPGJH-JTQLQIEISA-N	193.290	3.065	0	40	AGAB	
CN1C=CC(=Cc2ccccc2)C=C1	1763542	UWLUUBMXMBJOBK-UHFFFAOYSA-N	183.254	3.043	0	40	AGAB	
CC(C)CCC(O)CCC(C)C	2528311	WXCCASRWBAGQGY-UHFFFAOYSA-N	172.312	3.220	0	40	AGAB	
CCCCOc1ccccc1C(C)=O	19472666	PWUWTDOPTNDEMW-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
CC(C)c1ccc(C(C)(C)N)cc1	19673385	QLPUSPFGQGTVFR-UHFFFAOYSA-N	177.291	3.004	0	40	AGAB	in-vitro
CC(C)CCN[C@@H]1CCCC[C@H]1C	19911857	FVLYJCIPPAALRP-VXGBXAGGSA-N	183.339	3.201	0	40	AGAB	
Cc1c(O)cc(Cl)cc1Cl	34266373	LGLFKDKRTJTTJL-UHFFFAOYSA-N	177.030	3.007	0	40	AGAB	
CCCCOc1cc(N)ccc1Cl	69635068	COAZRBAVQBYEMW-UHFFFAOYSA-N	199.681	3.101	0	40	AGAB	
CCCC(=O)c1cccc(F)c1C	95729436	XUBMPFHBHHDCSN-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
CCSc1ccc(OC)c(C)c1	95729763	XXHQKVPWMWCBCH-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
CCC1CCC(NC2CCCC2)CC1	19883334	DGYXAQUOAGSQKI-UHFFFAOYSA-N	195.350	3.487	0	40	AGAB	
Cc1ccc(-c2ccncc2)s1	34426252	KBPMUFYKFRLJDV-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CC1(C)CCc2ccccc2[C@H](N)C1	61825966	VQQROXIKFLOQPL-GFCCVEGCSA-N	189.302	3.049	0	40	AGAB	in-vitro
CC(=O)C[C@@H]1CC[C@H](C)C1(C)C	95627336	UEQZGOCRHKUAQT-WPRPVWTQSA-N	168.280	3.038	0	40	AGAB	
C[C@@]1([Si](C)(C)C)Cc2ccccc21	195753039	FOPPMGYPVAXAHE-GFCCVEGCSA-N	190.362	3.378	0	40	AGAB	
S=C1S[C@@H]2CCCC[C@H]2S1	478250	FFIFYXTYVXGTRN-PHDIDXHHSA-N	190.358	3.063	0	40	AGAB	
CCCCC[C@@H](CCC)COC=O	1652181	ZQUANPWTHOSILK-LLVKDONJSA-N	186.295	3.156	0	40	AGAB	
CCCCCNCc1ccccc1F	2526575	ZAPWIPSINYZNQG-UHFFFAOYSA-N	195.281	3.106	0	40	AGAB	
CC(C)C[C@H](C)N1[C@@H](C)CC[C@@H]1C	4721017	DWCNXVRUWLTLFA-SRVKXCTJSA-N	183.339	3.294	0	40	AGAB	
Oc1ccccc1-c1ccsc1	6863830	VCRSXSFOKOVCRV-UHFFFAOYSA-N	176.240	3.121	0	40	AGAB	
COc1ccc2c(c1)CCCC=C2	16083253	ICSNWMQHKXORSB-UHFFFAOYSA-N	174.243	3.045	0	40	AGAB	
COc1ccccc1N[C@@H](C)C(C)C	19901936	TVQFAUZKQRGQQX-JTQLQIEISA-N	193.290	3.152	0	40	AGAB	
CC(C)C(=O)Cc1ccccc1Cl	32009435	PSEQMIRPOVQCMP-UHFFFAOYSA-N	196.677	3.108	0	40	AGAB	
Cc1ccc2c(c1C)N[C@H](C)CC2	34174823	LTMNVXMANILBAH-SECBINFHSA-N	175.275	3.050	0	40	AGAB	
Cc1cccc(CNC(C)(C)C)c1C	37864117	XCIYSHOMRCZKJQ-UHFFFAOYSA-N	191.318	3.192	0	40	AGAB	
Cc1ccc(F)cc1C(=O)C(C)(C)C	52231679	PHWQMGKJVNYJGQ-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
c1cc2[nH]c3ccsc3c2s1	75629582	VBSAGAKIMFPMFV-UHFFFAOYSA-N	179.269	3.444	0	40	AGAB	
CC[C@@](C)(O)c1cc(Cl)ccc1C	95739077	LCTXJXDSSYWMIU-LLVKDONJSA-N	198.693	3.266	0	40	AGAB	
CCCCC[C@@H](O)[C@H](C)CCC	2508099	IWDFXEWIRIPTIB-GHMZBOCLSA-N	172.312	3.364	0	40	AGAB	
Oc1ccc([C@H]2C[C@H]3CC[C@@H]2C3)cc1	5202970	JMOZKVLKCGVOAR-UFGOTCBOSA-N	188.270	3.296	0	40	AGAB	
CCCNc1ccc(Cl)cc1C	19231801	TTWFFRXJXKRSKA-UHFFFAOYSA-N	183.682	3.470	0	40	AGAB	
CCC[C@H](OCC)c1cccc(N)c1	72210085	TYOWOQHBHORLOZ-LBPRGKRZSA-N	193.290	3.147	0	40	AGAB	
COc1cc(Cl)ccc1C1CC1	142225053	VYWKYWZUMYNIAR-UHFFFAOYSA-N	182.650	3.226	0	40	AGAB	
CC(C)[C@H](C)Nc1ccccc1	19879403	HLYASKUOTVQVGX-JTQLQIEISA-N	163.264	3.143	0	40	AGAB	in-vitro
CC(C)[C@@H]1CC(=O)c2ccccc21	41198875	HGKUHNKHAFJFPW-NSHDSACASA-N	174.243	3.013	0	40	AGAB	in-vitro
CC(C)=C1C[C@H]2CC[C@H]1C2	100079595	QHJFJYRDVNTTOT-IUCAKERBSA-N	136.238	3.143	0	40	AGAB	
CO[C@H]1C[C@H](C)CC[C@H]1C(C)C	104262210	JDGJLPHFRJNJMN-VWYCJHECSA-N	170.296	3.094	0	40	AGAB	
CC(C)c1nc2ccccc2cc1O	204620663	YQNSLMLGGGCLFF-UHFFFAOYSA-N	187.242	3.064	0	40	AGAB	
C(=NNc1ccccc1)c1ccccc1	4293628	JGOAZQAXRONCCI-UHFFFAOYSA-N	196.253	3.133	0	40	AGAB	
CC(C)[C@@]12CC[C@@H](CC1=O)C2(C)C	142237220	UUTWUJJAMCEMHK-CABZTGNLSA-N	180.291	3.038	0	40	AGAB	
CCOc1ccc(Cl)cc1Cl	1693394	AWPAAILWWGKSIF-UHFFFAOYSA-N	191.057	3.392	0	40	AGAB	
CC[C@@H](C)N[C@@H]1CCc2ccccc21	19882263	AGRBDBHPYXNIKV-ZWNOBZJWSA-N	189.302	3.062	0	40	AGAB	
CC(C)Nc1nc2ccccc2s1	20284236	DMIOFBJBVGKXEU-UHFFFAOYSA-N	192.287	3.117	0	40	AGAB	in-vitro
CCC[C@@](C)(O)c1ccc(CC)cc1	50014059	JSUMZFAZBJKXHX-CYBMUJFWSA-N	192.302	3.257	0	40	AGAB	
CC[C@H](OC)c1cccc(S)c1	72210068	ZGFMJDHBNDYFDS-JTQLQIEISA-N	182.288	3.073	0	40	AGAB	
CC[Si](CC)(CC)c1ccccc1	195761007	CEAWWDXUKYZTJL-UHFFFAOYSA-N	192.378	3.402	0	40	AGAB	
Cc1cc(N(C)C)ccc1C(C)C	2243805	QMYBNZNUWPHNIV-UHFFFAOYSA-N	177.291	3.184	0	40	AGAB	
CC(C)[C@@H]1C[C@H](O)[C@@H](C)[C@H](C(C)C)C1	4692359	SDUMDALKCPELQS-CYDGBPFRSA-N	198.350	3.322	0	40	AGAB	
CNc1ccc(C(C)C)cc1S	20404753	RFRYKBFCMHVNCQ-UHFFFAOYSA-N	181.304	3.140	0	40	AGAB	
CCCC(CCC)C(=O)c1ncco1	43210546	MYOKYMZQUXDWIG-UHFFFAOYSA-N	195.262	3.074	0	40	AGAB	
Fc1ccc(-c2cccnc2)cc1F	47216124	FJSSLLWBMYKGDJ-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	in-vitro
CCc1ccccc1C(F)(F)F	80778100	YEFRNUDXXWZZCS-UHFFFAOYSA-N	174.165	3.268	0	40	AGAB	
CC[C@@H](C)c1ccccc1NC(C)=O	568832	LHCWDMHDVKNVDR-SECBINFHSA-N	191.274	3.159	0	40	AGAB	
CCCCCCC(=O)c1cccnc1	1700013	WJKSBMMOBQQEDB-UHFFFAOYSA-N	191.274	3.235	0	40	AGAB	
C=Cc1ccc(C(C)C)cc1	1846698	QQHQTCGEZWTSEJ-UHFFFAOYSA-N	146.233	3.453	0	40	AGAB	
CC[C@H](NCc1cccs1)C(C)C	37231962	VJGBAQPYMGSAPA-NSHDSACASA-N	197.347	3.272	0	40	AGAB	
Cc1ccc(F)cc1C(F)F	112731901	ORLWSDBCUREPCF-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	
Clc1ccc([C@@H]2CO2)c(Cl)c1	6091972	ZRMLHFOKDLDAIB-QMMMGPOBSA-N	189.041	3.065	0	40	AGAB	in-vitro
CC(=O)CCc1cccc2ccccc12	5196571	VEYCCHNUJNXSRR-UHFFFAOYSA-N	198.265	3.361	0	40	AGAB	
C[C@H](NC1CCCC1)C1CCCCC1	37186858	XPQSHOZHJYFJKA-NSHDSACASA-N	195.350	3.487	0	40	AGAB	
Cc1ncccc1-c1cccc(F)c1	47204872	ZISWGEDIXYKSNU-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CO[C@@H]1CCCC[C@@H]1c1ccccc1	1643333	OBKHMLYNXWEQPC-CHWSQXEVSA-N	190.286	3.359	0	40	AGAB	
Fc1ccc(Cl)c2cccnc12	11535853	DXVDGTQTVXVHAG-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	
CC1(C)/C(=C/F)[C@@H]2CC[C@H]1C2	98175122	SBJDLGHVDNFUQR-HWSTVNFDSA-N	154.228	3.296	0	40	AGAB	
CC(C)CC[C@@H]1CC[C@H]2C[C@@H]2C1=O	218806981	NNNPNVBSMGVVOB-VWYCJHECSA-N	180.291	3.038	0	40	AGAB	
COc1ccc(-c2ccc(C)cn2)cc1	34599785	XEVFLHYUHALQSC-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	in-vitro
Cc1ccc(C)c(CNC(C)(C)C)c1	37856718	RHWRXORDSROIEV-UHFFFAOYSA-N	191.318	3.192	0	40	AGAB	
O=N[C@H]1CC=CC[C@H]1c1ccccc1	4683481	YOCYAHGRFLIBAA-RYUDHWBXSA-N	187.242	3.255	0	40	AGAB	
Fc1cc(Cl)c2ncccc2c1	95831024	DDHQDCGPYDWFNY-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
CCCCc1nc2ccc(C)cc2[nH]1	13212647	PKWBIPJGJPPPOB-UHFFFAOYSA-N	188.274	3.214	0	40	AGAB	
CCCCCCNC1CCCC1	19738128	LKFYDKLTDCPTTJ-UHFFFAOYSA-N	169.312	3.099	0	40	AGAB	
CCCN[C@@H](CC)c1ccc(C)cc1	19807418	NZCKLJJWECAEQK-ZDUSSCGKSA-N	191.318	3.446	0	40	AGAB	
CCCN[C@@H]1C[C@H](C)CC(C)(C)C1	19807432	WWDACLZAEKMYJW-WDEREUQCSA-N	183.339	3.201	0	40	AGAB	
CCC[C@H]1CCc2ccccc2C1=O	43648537	NEIXTUUIVUTILQ-NSHDSACASA-N	188.270	3.232	0	40	AGAB	
CC/C(C)=C\[C@H](C)CC	83312466	OXOLZWHOQAEIAW-XZZQCUQZSA-N	126.243	3.389	0	40	AGAB	
C(=C1CCCCC1)c1ccccn1	1666108	IGTYQCHRIINTQX-UHFFFAOYSA-N	173.259	3.429	0	40	AGAB	
CCC(CC)CNc1cccnc1C	85726775	SQFCOSOQOWBAPZ-UHFFFAOYSA-N	192.306	3.238	0	40	AGAB	
CCCC[C@H](C(=O)O)c1ccccc1	1668659	PGIOANNVJQQCDT-NSHDSACASA-N	192.258	3.045	0	40	AGAB	
CC(C)C[C@H]1C[C@H](C(C)C)C[C@H](O)C1	3881990	MCWJUBQOTUYWAC-RWMBFGLXSA-N	198.350	3.466	0	40	AGAB	
CC(=O)CCCC1CCCCC1	34088219	AMJMGJLZIFEFML-UHFFFAOYSA-N	168.280	3.326	0	40	AGAB	
c1ccc(OCCC2CCC2)cc1	96511802	ZAARDSWWZBUEJA-UHFFFAOYSA-N	176.259	3.256	0	40	AGAB	
Cc1ccc(Cl)c(Cl)c1F	143230959	PIJCANVVANPZHY-UHFFFAOYSA-N	179.021	3.441	0	40	AGAB	
CCOc1ccc(C(C)C)cc1C=O	2598110	JRNUZAFECPVETB-UHFFFAOYSA-N	192.258	3.021	0	40	AGAB	
CC(=O)C1CCC(C(C)C)CC1	34594670	PNEQETHAGGNHIA-UHFFFAOYSA-N	168.280	3.038	0	40	AGAB	
CCCN[C@@H](C)c1ccn(C(C)C)c1	78405945	WTAYIWANSQNYCC-NSHDSACASA-N	194.322	3.130	0	40	AGAB	
CCc1ccccc1NC(C)C	19772359	GKYFSBRJBKHHOI-UHFFFAOYSA-N	163.264	3.069	0	40	AGAB	
CCc1ccc(CC)c([C@H](N)CC)c1	36720614	LPSJBYPKKGRVNB-CYBMUJFWSA-N	191.318	3.221	0	40	AGAB	
CC(C)c1nc2ccc(O)cc2s1	40543988	RNTKPTMHGQVGQV-UHFFFAOYSA-N	193.271	3.125	0	40	AGAB	
CCc1ccccc1C(=O)CC(C)C	95916915	KWSITDWSCYSVCZ-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	
CCc1cccc2c(Cl)noc12	1857794899	SPMVJGJLWZDUBV-UHFFFAOYSA-N	181.622	3.044	0	40	AGAB	
CCC(CC)Nc1cccc(OC)c1	19964070	BTKFSANXUUSTRO-UHFFFAOYSA-N	193.290	3.296	0	40	AGAB	
CC(C)C(=O)c1ccccc1Cl	1586606	AXYIWJBJJYFEDJ-UHFFFAOYSA-N	182.650	3.179	0	40	AGAB	in-vitro
Cc1ccccc1-c1cccc(CN)c1	5753000	YWYRVXDWCPUKER-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	
CC[C@H](C)CN[C@H](C)c1ccccc1	20085319	VOWTWTNWYPEPNV-NWDGAFQWSA-N	191.318	3.383	0	40	AGAB	
CC[C@@H](C)NCc1cc(C)ccc1C	35843782	UOPQKOGFEHHUSX-GFCCVEGCSA-N	191.318	3.192	0	40	AGAB	
Cc1cc([C@H]2C=CCCC2)ccn1	45028388	QWMKDIZYMOJOPB-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
N[C@@H](CC1CCC1)c1cccc(F)c1	83840963	ORUFJHGCTSHTKD-LBPRGKRZSA-N	193.265	3.016	0	40	AGAB	
CCC[C@@](C)(O)c1cc(C)cc(F)c1	86336472	GZEKQLUAMMGOTJ-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
C1=CC[C@@]23C=C[C@@]2(C1)C[C@@H]1C[C@@H]1C3	104294255	QSNBNABVKXWMBV-RNJOBUHISA-N	172.271	3.309	0	40	AGAB	
CCC[C@@H](C)C(=O)OC1CCCCC1	1768491	YPSSTFUENXMUKW-SNVBAGLBSA-N	198.306	3.299	0	40	AGAB	
CC1=C[C@@H](C)[C@H]2CO[C@H](C(C)C)[C@@H]1C2	2138384	KWFNXHGFKQKQNM-OJAKKHQRSA-N	194.318	3.260	0	40	AGAB	biogenic
c1ccc2c(c1)NC1(CCCCC1)O2	3850768	JPBWBKMWOCLWAZ-UHFFFAOYSA-N	189.258	3.151	0	40	AGAB	
CCCC[C@@H](C(=O)O)C1CCCCC1	8602908	UUHSRUZICHRYDT-LLVKDONJSA-N	198.306	3.458	0	40	AGAB	
Oc1ccccc1-c1cccs1	16945865	IGXFRPBULGVNKY-UHFFFAOYSA-N	176.240	3.121	0	40	AGAB	
CC(C)Nc1ccccc1Cl	19772248	JCRMYLUIMGTZSR-UHFFFAOYSA-N	169.655	3.160	0	40	AGAB	
C[C@H](O)c1cccc(-c2ccccc2)c1	39395633	REAQEVBEEWTVLX-NSHDSACASA-N	198.265	3.407	0	40	AGAB	
CCCCNc1ccc(OC)cc1C	61565865	ZWOBYYVGPQWHAW-UHFFFAOYSA-N	193.290	3.216	0	40	AGAB	
Cc1ccc(C)c2c1NCC[C@@H]2C	83963757	QLEMXLMSPZVEHF-VIFPVBQESA-N	175.275	3.223	0	40	AGAB	
CCCc1ccc(SC)cc1	95729826	OLDRUYRAEKVGCY-UHFFFAOYSA-N	166.289	3.361	0	40	AGAB	
CC(=O)C[C@@H](C)CCC=C(C)C	2038575	IWFZTPMBJHEUFV-JTQLQIEISA-N	168.280	3.348	0	40	AGAB	
CC(C)[C@@H](CN)c1ccc(Cl)cc1	19726141	HDLGBFKNOWNBSB-LLVKDONJSA-N	197.709	3.038	0	40	AGAB	in-vitro
CCc1cccc(N[C@@H](C)CC)c1	19962303	MMWPBQRZAJXVHV-JTQLQIEISA-N	177.291	3.459	0	40	AGAB	
CC(C)Nc1cccc(Cl)c1F	20360392	LXCHUOJRRMBROC-UHFFFAOYSA-N	187.645	3.299	0	40	AGAB	
C[C@H]1C=C(Cl)c2ccccc21	68568811	UMSHCNGYFVHNQP-ZETCQYMHSA-N	164.635	3.383	0	40	AGAB	
CCC(F)(F)c1ccc(C)cc1	77011754	JMMWYWPQEOYBEU-UHFFFAOYSA-N	170.202	3.497	0	40	AGAB	
C/C=C/C=C/C=C(C)C	135941919	AHXXJOUHGBPWGW-YTXTXJHMSA-N	122.211	3.085	0	40	AGAB	
Clc1ccc(-c2ccc[nH]2)cc1	249729	BSJURRCNZZFQBW-UHFFFAOYSA-N	177.634	3.335	0	40	AGAB	
CCCCCC[C@@H]1CCCCC(=O)O1	1850603	FRTMRFCNTDDSOB-LLVKDONJSA-N	198.306	3.443	0	40	AGAB	endogenous,in-man
CCCC[C@H](C)CCC(=O)OCC	5821999	GXARNRCIGKRBAP-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
Fc1cccc(NC2CCCC2)c1	19920576	WLXUGVGVURYYSI-UHFFFAOYSA-N	179.238	3.180	0	40	AGAB	in-vitro
CC(C)[C@](C)(O)c1cccc(Cl)c1	37379655	UNGJXABSEYFVEZ-NSHDSACASA-N	198.693	3.204	0	40	AGAB	
CCC(=O)c1cc(C)c(F)c(C)c1	83685066	YJLVYPWVKMJYLL-UHFFFAOYSA-N	180.222	3.035	0	40	AGAB	
CC(C)(C)c1cc(O)cc(Cl)c1	95709840	UHYOKIYPBCFHLU-UHFFFAOYSA-N	184.666	3.343	0	40	AGAB	
Cc1cncc(N(C(C)C)C(C)C)c1	98175577	WVQJAWKXHMRPNS-UHFFFAOYSA-N	192.306	3.013	0	40	AGAB	
CC(C)OSc1ccccc1	1557885	UOXKKABOHWADPZ-UHFFFAOYSA-N	168.261	3.119	0	40	AGAB	
CC(C)[C@H](CC1CCCCC1)C(=O)O	40377910	LYLMAUPUTGVDTQ-NSHDSACASA-N	198.306	3.314	0	40	AGAB	
CCc1ccc(CC(C)C)cc1	83314181	FMHWAAZOTFVMKR-UHFFFAOYSA-N	162.276	3.448	0	40	AGAB	
C[C@@H]1CC=C2C[C@H](O)CC[C@]2(C)[C@@H]1C	5014726	YYLHWDZLSYWUAF-FPQZTECRSA-N	194.318	3.140	0	40	AGAB	
CC(C)(C)C[C@H](N)c1ccccc1	19421309	XWNKOGFRWAPVGE-NSHDSACASA-N	177.291	3.123	0	40	AGAB	in-vitro
CC(C)CCN[C@@H]1CCC[C@@H](C)C1	19911859	VNBKSAJLVJHSLL-VXGBXAGGSA-N	183.339	3.201	0	40	AGAB	
CC(C)CNc1ccc(F)c(F)c1	19918115	MHBHCBUMBXZLJA-UHFFFAOYSA-N	185.217	3.033	0	40	AGAB	
CCc1ccc([C@@H](O)CC(C)C)cc1	32008591	DFJQNUXZFMNXIK-ZDUSSCGKSA-N	192.302	3.329	0	40	AGAB	
CCCC(=O)c1ccc(F)cc1C	55199539	YZGOBLFBSRCFSN-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
C[C@@]1(Cl)[C@H]2CC[C@@H](C2)[C@@]1(C)Cl	104100079	ZIOWQTORVLPJJT-RBXMUDONSA-N	193.117	3.411	0	40	AGAB	
Cc1ccc(C2CC2)cc1C	167239003	UOYPRASPHAWKGM-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
CC(C)c1cccc2c1CCN[C@@H]2C	238165161	AWEVQJWSCPTPMX-SNVBAGLBSA-N	189.302	3.017	0	40	AGAB	
Cc1c(F)c(C)c(F)c(C)c1F	1706184	AWOTVEDDCKYHRO-UHFFFAOYSA-N	174.165	3.029	0	40	AGAB	
Cc1ccc(C2CCC(=O)CC2)cc1	34317568	XDHMORMQXOUOHT-UHFFFAOYSA-N	188.270	3.222	0	40	AGAB	in-vitro
Clc1cscc1Br	39213303	VNCFHBFARUKCOA-UHFFFAOYSA-N	197.484	3.164	0	40	AGAB	in-vitro
CCSCCCc1ccccc1	95740295	ZZRLBYXLMOATEA-UHFFFAOYSA-N	180.316	3.372	0	40	AGAB	
CC1=C(C)[C@H](C)[C@@H](C)[C@@H]1C	1615665984	ZTKTZVXSSKVBTH-WHUPJOBBSA-N	138.254	3.245	0	40	AGAB	in-vitro
CCCC[C@@H](C(=O)O)c1ccccc1	1668660	PGIOANNVJQQCDT-LLVKDONJSA-N	192.258	3.045	0	40	AGAB	
CC1=CCC[C@@H]1[C@@H]1C=CCC1	1767959	IORTWXYCOPPNIZ-MNOVXSKESA-N	148.249	3.309	0	40	AGAB	
CCCCCCNCc1ccccc1	5308567	VFZWCTYGZWDQGK-UHFFFAOYSA-N	191.318	3.357	0	40	AGAB	
CCCC(=O)c1cccc(CC)c1	39220668	YHNQQLSNTMYFJO-UHFFFAOYSA-N	176.259	3.232	0	40	AGAB	
CC(C)(C)CC(C)(C)NC1CCC1	44481514	AFHQOYKHLNUOEW-UHFFFAOYSA-N	183.339	3.343	0	40	AGAB	
CCCSc1cccc(C=O)c1	83137805	MJRGNXIHMVEELW-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
Cc1c2c(nc3ccccc13)CCC2	5587375	JQEKEYWBVOLSAX-UHFFFAOYSA-N	183.254	3.032	0	40	AGAB	
N[C@@H](c1ccccc1)C1CCCCC1	19804007	JQCBKIHKSZUZKT-ZDUSSCGKSA-N	189.302	3.267	0	40	AGAB	in-vitro
c1ccc2[nH]c(C3CC3)cc2c1	61715008	INCAQIRDTKGRNM-UHFFFAOYSA-N	157.216	3.045	0	40	AGAB	
CCC(=O)c1cc(F)ccc1Cl	148357713	HVOWRXHAONMBJB-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
CC[C@@H](C)[C@@H](N)c1ccc(Cl)cc1	19804099	WHVMBRDHYOGMIZ-LDYMZIIASA-N	197.709	3.386	0	40	AGAB	in-vitro
CSCc1ccccc1Cl	34596613	LOQLUWUFXBRUSX-UHFFFAOYSA-N	172.680	3.203	0	40	AGAB	
CCCC[C@@H](CC)CC(=O)OCC	43503550	MHSFBODRLADSMH-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
CC(=O)[C@H](c1ccccc1)C(C)C	3120033	ZGXKWWBUKMPBBD-GFCCVEGCSA-N	176.259	3.015	0	40	AGAB	in-vitro
CC(C)N[C@H](C)CCc1ccccc1	19880491	TVRDURQSCJHQCY-GFCCVEGCSA-N	191.318	3.006	0	40	AGAB	
CCCCC(=O)c1cccc(C)c1	21994185	IBUFXWULBFRPGY-UHFFFAOYSA-N	176.259	3.368	0	40	AGAB	
CC(C)(C)C(C)(C)Cl	1575595	IFMWWVGVDOTBNN-UHFFFAOYSA-N	134.650	3.050	0	40	AGAB	
CC/C=C(/C)[C@@H](O)CCCCC	38635140	WSTQLNQRVZNEDV-IEHMKBBKSA-N	170.296	3.284	0	40	AGAB	
Fc1cccc2c1C1(CCCC1)CN2	47843976	VUURCLMFZDETJW-UHFFFAOYSA-N	191.249	3.063	0	40	AGAB	in-vitro
CCCC[C@@H](CCC)C(=O)OCC	43503650	LZLCNYLUGBHBQW-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
Fc1ccc(F)c(COC2CCC2)c1	1888869537	RLEMDHNASLVMIY-UHFFFAOYSA-N	198.212	3.034	0	40	AGAB	
FC(F)(F)C=C(Cl)C(F)(F)F	2040655	JRENXZBKMHPULY-UHFFFAOYSA-N	198.493	3.234	0	40	AGAB	
Nc1cc2ccccc2cc1Cl	39650990	ISWSFPQWSDIVGH-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
c1cnc2c(NC3CCC3)cccc2c1	44479898	VKQYWDSZLUKRDJ-UHFFFAOYSA-N	198.269	3.199	0	40	AGAB	in-vitro
Cc1cccc2c1C=C[C@@H]2C	115058337	QHHCJRGHMCTEHH-VIFPVBQESA-N	144.217	3.125	0	40	AGAB	
Cc1c(C(C)C)oc2c1[C@@H](N)CCC2	575423165	KVQZGSAPXSOYKQ-VIFPVBQESA-N	193.290	3.048	0	40	AGAB	
c1ccc2c(-c3cn[nH]c3)cccc2c1	85391841	JAZNSWMYNWBSBP-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
c1cnc2c(C3CC3)cccc2c1	114735801	XAJSOPHBYUJCPR-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
Cc1cc(C)c(C(=O)C(F)F)c(C)c1	235743629	QVJRGFPJBQQLCU-UHFFFAOYSA-N	198.212	3.060	0	40	AGAB	
CCCCCC(=O)[C@@H](C)CC	2167278	SAXOGZBJENMQMR-VIFPVBQESA-N	156.269	3.182	0	40	AGAB	in-vitro
CCCCCCOc1ccccc1N	8702403	YRYXVHAMZJRKQX-UHFFFAOYSA-N	193.290	3.228	0	40	AGAB	
CC1CCC(NC2CCCCC2)CC1	19878870	DDKRRVVHQZKQCU-UHFFFAOYSA-N	195.350	3.487	0	40	AGAB	
CCC(=O)c1ccc(Cl)c(C)c1	31893206	GLACWDSQAVVCAU-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
Oc1cccc2ccc(Cl)cc12	39424642	PLQNWWDBCZCCOA-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
c1cc(-c2ccc3[nH]ccc3c2)ccn1	44830641	FRUSCDHKJYONLE-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
Cc1cc(-c2ccccc2)cnc1F	47207654	QWHFGCKJZFJJRB-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
c1cc(-c2ccc3cc[nH]c3c2)ccn1	47213834	FOCQQVWHCPIMHK-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
Fc1cc2ccncc2cc1Cl	90484645	BCZPUVXMWIBIRE-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
Cc1ccc(OC(F)F)cc1Cl	95215597	XSMOYJYWQCSLRE-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
CC(C)[C@@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C	149518238	SAJPMTCXGMCHRQ-BLFANLJRSA-N	196.334	3.076	0	40	AGAB	
CCCc1ccc(C(=O)C(F)F)cc1	158648388	GRUJJGATOBEITR-UHFFFAOYSA-N	198.212	3.087	0	40	AGAB	
CCCCC(=O)OC1CCCCC1	1684877	YLCHTSSXNSNXSW-UHFFFAOYSA-N	184.279	3.053	0	40	AGAB	endogenous,in-man
CC[C@@H]1CCc2ccccc21	2037551	SECAQUZEXAHWBA-SECBINFHSA-N	146.233	3.126	0	40	AGAB	
CCCCC[C@H]1CC[C@H](O)CC1	249859192	VHWGPISIUNUREA-XYPYZODXSA-N	170.296	3.118	0	40	AGAB	
Oc1ccc(OC2CCCCC2)cc1	34100120	OTDAKOHTLSGIIA-UHFFFAOYSA-N	192.258	3.104	0	40	AGAB	in-vitro
CCCCC(=O)c1ccccc1F	36179706	YFKMUHNAUFPGMP-UHFFFAOYSA-N	180.222	3.199	0	40	AGAB	
CC[C@@H](OC)c1ccc(S)cc1	72220232	GSPYYWZQKYUGRI-SNVBAGLBSA-N	182.288	3.073	0	40	AGAB	
C[C@@H]1CC[C@H]1COc1ccccc1	242498716	HPTXTYQBIBCZPY-MNOVXSKESA-N	176.259	3.112	0	40	AGAB	
Cc1ccc(-c2ccns2)cc1	1703413	ADJHTLCNEAAILE-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
COc1ccc2ccccc2c1C	3844678	CCGZULAQLJDPTD-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
Sc1ccnc2c(Cl)cccc12	40175660	LTBBKFNEBCPWNE-UHFFFAOYSA-N	195.674	3.177	0	40	AGAB	
C1CCC2(CC1)C[C@@H]1CCCC[C@@H]1N2	40449212	DTFFTLWVGDLLNN-RYUDHWBXSA-N	193.334	3.241	0	40	AGAB	
C[C@@H]1CCCCC1(C)C	2034556	MEBONNVPKOBPEA-MRVPVSSYSA-N	126.243	3.223	0	40	AGAB	
CCC(CC)Nc1cccc(F)c1	19920731	OCORGQFMMGRYGV-UHFFFAOYSA-N	181.254	3.426	0	40	AGAB	
CC(C)n1ccc2ccnc(Cl)c21	32915156	GLBBWDZEMFWXGO-UHFFFAOYSA-N	194.665	3.271	0	40	AGAB	
CC[C@H](C)[C@H](C)Nc1cccnc1C	85726662	RTMAEUYBAGADJN-UWVGGRQHSA-N	192.306	3.237	0	40	AGAB	
Clc1cccc(Cc2ccc[nH]2)c1	217658060	LWEYFQXIGYILHM-UHFFFAOYSA-N	191.661	3.259	0	40	AGAB	
Cc1ccc(F)c(NCC(C)C)c1	20471812	ZUMKEEKYFPDBDD-UHFFFAOYSA-N	181.254	3.202	0	40	AGAB	
Cc1cc(C)cc([C@H]2CCCC2=O)c1	60710723	SSCFSWPCUPNIJY-GFCCVEGCSA-N	188.270	3.140	0	40	AGAB	in-vitro
CC1(C)CNc2ccc(Cl)cc21	71484950	OTLDGWKRGSUXLP-UHFFFAOYSA-N	181.666	3.043	0	40	AGAB	in-vitro
CCCSc1ccccc1[C@@H](C)O	82616574	MDOOIHMWABOPDJ-SECBINFHSA-N	196.315	3.242	0	40	AGAB	
C1=C[C@H]2[C@H]3C=CC4(CC4)[C@@H]3[C@H]1C21CC1	100349908	FANZXNHDKGULED-RHYQMDGZSA-N	184.282	3.165	0	40	AGAB	
CCN1CCCC[C@H]1c1ccsc1	72221691	YPZARBPDRDXPDI-NSHDSACASA-N	195.331	3.295	0	40	AGAB	
Cc1ccc(-c2ccccc2)c(CO)c1	102248863	NRNXGBDFJKQWKS-UHFFFAOYSA-N	198.265	3.154	0	40	AGAB	
CCC[C@@H](C)C[C@@H](C)C(C)=O	51321813	HSMZFNPREAWEOC-RKDXNWHRSA-N	156.269	3.038	0	40	AGAB	
CC(C)=CCC[C@@]1(C)C=COCCO1	95611863	XVEYQIUELHMIIR-LBPRGKRZSA-N	196.290	3.052	0	40	AGAB	
CC1(C)/C(=C/F)[C@@H]2CC[C@@H]1C2	100646383	SBJDLGHVDNFUQR-KCLFSUMYSA-N	154.228	3.296	0	40	AGAB	
Cc1cc(-c2cc[nH]n2)ccc1Cl	1857794223	DUTDMLRVWQBYCW-UHFFFAOYSA-N	192.649	3.039	0	40	AGAB	
C/C=C/CCCCCCCC(=O)O	1671383	QDRSJFZQMOOSAF-NSCUHMNNSA-N	184.279	3.378	0	40	AGAB	in-vitro
CCC(CC)NCc1ccc(F)cc1	19943697	VTUGIXIEVNKFQW-UHFFFAOYSA-N	195.281	3.104	0	40	AGAB	
CC[C@@H](C)CNCc1ccc(C)cc1	20092175	PERGKRKHDNGAIM-LLVKDONJSA-N	191.318	3.131	0	40	AGAB	
CCCC(=O)c1ccc(F)c(C)c1	31893333	RYIRBULGXAOBSI-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
CC(=O)[C@@H](C)Sc1cccc(C)c1	40696598	NPXBTOLDKHVPDL-SNVBAGLBSA-N	194.299	3.065	0	40	AGAB	
CC[C@@H](C)Nc1ccc(F)c(C)c1	61096925	DAASJTHBDDEWGW-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(C)=CC[C@@H]21	100075497	NUAKIPFPYYHNLG-NNYUYHANSA-N	160.260	3.165	0	40	AGAB	
Fc1cc(F)c(F)c(C(F)F)c1	112731932	IDGVRAVWQIVVHG-UHFFFAOYSA-N	182.091	3.042	0	40	AGAB	
CC(C)c1cccc(C(=O)C(F)F)c1	307296905	RKIFAEMPTQIKTB-UHFFFAOYSA-N	198.212	3.258	0	40	AGAB	
C/C=C/[C@@H]1Nc2ccccc2S1	5260674	HXDIXYJSHIYNLB-JYBNPQIESA-N	177.272	3.106	0	40	AGAB	
CCCCC[C@@H]1C(=O)CC[C@@H]1C	5821048	ZISGOYMWXFOWAM-UWVGGRQHSA-N	168.280	3.182	0	40	AGAB	
Cc1cc(Cl)cc2c1NCCC2	19948219	UKFXUXTUCSPSGU-UHFFFAOYSA-N	181.666	3.007	0	40	AGAB	in-vitro
O=C1CCC(c2cccc(F)c2)CC1	71506074	LIAPPURFKRACQO-UHFFFAOYSA-N	192.233	3.052	0	40	AGAB	
[C-]#[N+]c1cccc(C(F)(F)F)c1	95698051	XUDAGRPFMIKMQK-UHFFFAOYSA-N	171.121	3.256	0	40	AGAB	
Cc1ccc(-c2ccc[nH]2)c(F)c1	953047335	CSFDBHWQAHJDMZ-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
Cc1[nH]c2ccc(N)cc2c1C(C)C	1776011310	DUNNMCQNDIVULD-UHFFFAOYSA-N	188.274	3.182	0	40	AGAB	
CC[C@H]1C=Cc2ccccc21	2043979	IEKPDJDYFASRFB-VIFPVBQESA-N	144.217	3.207	0	40	AGAB	
CCCOc1ccc(OCCC)cc1	2522810	PASBRBFJGLGYIM-UHFFFAOYSA-N	194.274	3.264	0	40	AGAB	
CC[C@@H](O)c1ccc(CC(C)C)cc1	36156797	BUXRLPFUABMDCB-CYBMUJFWSA-N	192.302	3.329	0	40	AGAB	
CCCCC(=O)c1cccc(OC)c1	36179716	IMIJYDAFYRTYMO-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
CC1(C)CC2CCC1CC2	59877410	LVLCIUJKFZLOKS-UHFFFAOYSA-N	138.254	3.223	0	40	AGAB	
CCc1c(Cl)[nH]c2ccccc12	72226034	MFFKFBWXBJALTM-UHFFFAOYSA-N	179.650	3.384	0	40	AGAB	
CCCN[C@H](CCC)[C@@H](C)CC	82562569	PKKACNYNMGLGSE-WDEREUQCSA-N	171.328	3.201	0	40	AGAB	
CCC[C@H](O)c1ccc(SC)cc1	95729445	KEMPJQNVTOXLJR-NSHDSACASA-N	196.315	3.242	0	40	AGAB	
[O]C1c2ccccc2Oc2ccccc21	100059521	WFHAUSLYAPOCKW-UHFFFAOYSA-N	197.213	3.312	0	40	AGAB	
CCOc1ccc(C(F)F)c(F)c1	575628857	DQYFQKWQGOPKGK-UHFFFAOYSA-N	190.164	3.162	0	40	AGAB	
Cc1cc(C)n(-c2ccccc2)c1	5587594	JRQPYISLQCPHBA-UHFFFAOYSA-N	171.243	3.094	0	40	AGAB	
CCCc1ccccc1Br	59290354	SRXJZMLETPOSSJ-UHFFFAOYSA-N	199.091	3.402	0	40	AGAB	
C[C@@H](O)c1ccc(F)c2ccccc12	69900654	QIBRNWAFJDUKSJ-MRVPVSSYSA-N	190.217	3.032	0	40	AGAB	
CO/C=C1\CCCc2ccccc21	216181466	DLWSWWBODBDCPQ-PKNBQFBNSA-N	174.243	3.010	0	40	AGAB	
CCCCCCN1[C@@H](C)[C@@H]1C(C)C	5104121	LIIFEIKAUYZGJL-VYAYZGMFSA-N	183.339	3.295	0	40	AGAB	
Cc1cc(C)c([Si](C)(C)C)c(C)c1	196524712	VYMJDWJKSWONJQ-UHFFFAOYSA-N	192.378	3.157	0	40	AGAB	
CC(C)[C@@]12CC[C@@](C)([C@@H](O)C1)C2(C)C	575423502	OBEHDMDVMRZXAT-WCFLWFBJSA-N	196.334	3.220	0	40	AGAB	
C[C@H]1[C@H](C)C[C@@H](C)C[C@]1(C)CN(C)C	4769228	AMKUXOLVNSSQPH-FVCCEPFGSA-N	197.366	3.256	0	40	AGAB	
CCCOc1cc(C)c(S)c(C)c1	95732589	DIIQVCCTTUDCPP-UHFFFAOYSA-N	196.315	3.381	0	40	AGAB	
O=C1Sc2cccc3cccc1c23	173120	DCOGILWIIRCRGM-UHFFFAOYSA-N	186.235	3.086	0	40	AGAB	
Cc1ccc2[nH]c(C)c(C)c2c1	2016231	HOFNMMIHFZBKPW-UHFFFAOYSA-N	159.232	3.093	0	40	AGAB	
CCc1ccc(NCC(C)C)cc1	19955154	LABMSHZWRXZHSW-UHFFFAOYSA-N	177.291	3.317	0	40	AGAB	in-vitro
C[C@]1(O)CC[C@@H]2CCCC[C@@]2(C)C1	25624809	PELLJSKYFDRSAW-SRVKXCTJSA-N	182.307	3.118	0	40	AGAB	
Clc1cccc([C@@H]2CO2)c1Cl	55027094	JSSIVJGRLZMOJX-ZETCQYMHSA-N	189.041	3.065	0	40	AGAB	
Sc1ccc2cc(Cl)ccc2n1	72207220	HXWQADMOCGNSCG-UHFFFAOYSA-N	195.674	3.177	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(C)c(F)c1	86388867	SHAONYAZWFKARO-QMMMGPOBSA-N	194.249	3.363	0	40	AGAB	
CC(C)c1csc(C2CC2)n1	95093899	IMFDQEHZNBXZDD-UHFFFAOYSA-N	167.277	3.144	0	40	AGAB	
CCOCC[C@@H](CC)CC(C)C	2048730	CDYDTYULOVVWHC-LLVKDONJSA-N	172.312	3.485	0	40	AGAB	
CC(=O)[C@@H]1C[C@@H]1c1ccccc1Cl	20594350	OYMIQOBSMFWIGN-VHSXEESVSA-N	194.661	3.033	0	40	AGAB	in-vitro
CC1=CCCC(C)(C)[C@@H]1/C=C\[C@@H](C)O	38605865	PWDOJWCZWKWKSE-PKJDGDQJSA-N	194.318	3.306	0	40	AGAB	
CCCc1ccc([C@](C)(O)CC)cc1	55241695	NNQBCZFNOCVIKF-CYBMUJFWSA-N	192.302	3.257	0	40	AGAB	
CCCCN(C)Cc1ccccc1F	4680710	FVGNYYMHKGYFJX-UHFFFAOYSA-N	195.281	3.058	0	40	AGAB	
Cc1ccc(-c2ccc(F)cc2)nc1	15446265	WSVYYUKIXFSDTE-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCN[C@@H](CC)c1ccccc1Cl	38078607	ASDPKSBEYNFUIF-NSHDSACASA-N	197.709	3.401	0	40	AGAB	
CCC[C@@](C)(O)c1sccc1C	69637244	VQXXBBFFQJMHTK-SNVBAGLBSA-N	184.304	3.064	0	40	AGAB	
CCCC(=O)c1cc(C)c(F)c(C)c1	83685047	PKXSYHXVRNRIQX-UHFFFAOYSA-N	194.249	3.425	0	40	AGAB	
CCc1cccc(C(F)(F)F)c1	88242568	CKQINTYJQOUAOQ-UHFFFAOYSA-N	174.165	3.268	0	40	AGAB	in-vitro
CC(C)CC[C@H]1CC[C@H]2C[C@@H]2C1=O	218807062	NNNPNVBSMGVVOB-DCAQKATOSA-N	180.291	3.038	0	40	AGAB	
CCCNc1cc(C)ccc1C	6920241	UUUCNDYWOCRNPT-UHFFFAOYSA-N	163.264	3.125	0	40	AGAB	
CCC1CCC(NCC(C)C)CC1	19882943	DCOVQMLGBCJHNG-UHFFFAOYSA-N	183.339	3.201	0	40	AGAB	
CC[C@@H](C)C(=O)c1cc(C)cc(F)c1	86692988	LIYYURNRLMWEON-SECBINFHSA-N	194.249	3.363	0	40	AGAB	
CC[C@H](O)c1cc(C)c(Cl)c(C)c1	95729369	XTOKTUXXPMNBHD-JTQLQIEISA-N	198.693	3.400	0	40	AGAB	
CCCc1ccc(C=O)n1[C@H](C)CC	226025812	ZBYUIZBVLYDNCO-SNVBAGLBSA-N	193.290	3.224	0	40	AGAB	
CSc1cccc(F)c1Cl	238424580	WWCCHPZXYRTNTA-UHFFFAOYSA-N	176.643	3.201	0	40	AGAB	
CC1(C)CCNc2ccccc2S1	4774274	VAKMHNZNNZZXLN-UHFFFAOYSA-N	193.315	3.373	0	40	AGAB	
CC1CCC(n2ccc(C=O)c2)CC1	20154843	ZSBSUDQDTNVHRE-UHFFFAOYSA-N	191.274	3.052	0	40	AGAB	
Cc1nc(Cl)n(C2CCCC2)c1C	22126169	UFLHQBZAYQCXBY-UHFFFAOYSA-N	198.697	3.268	0	40	AGAB	
CC(=O)c1csc2ccc(F)cc12	34573507	VUWDKOQPKHAVSN-UHFFFAOYSA-N	194.230	3.243	0	40	AGAB	in-vitro
CCCC[C@@H](N)c1sccc1C	44415614	PPARHWUSNNVFDT-SECBINFHSA-N	183.320	3.247	0	40	AGAB	
C[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	100794786	XETQTCAMTVHYPO-CIUDSAMLSA-N	138.254	3.079	0	40	AGAB	
CCC(CC)N[C@H](C)c1ccc(C)o1	19883919	BTTPWUICGPPGKF-SNVBAGLBSA-N	195.306	3.427	0	40	AGAB	
CC[C@H](C)CNc1ccccc1F	21513386	WNNLJBQQGAQOLV-VIFPVBQESA-N	181.254	3.284	0	40	AGAB	
c1cncc(-c2ccc3cc[nH]c3c2)c1	38866297	FUNQPHBGDXAVGZ-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
C1=C[C@H]2c3ccccc3[C@H]1C21CC1	100349931	YWPLUGLFBKYCSY-RYUDHWBXSA-N	168.239	3.217	0	40	AGAB	
CC(C)(C)C(=O)c1cc(F)cc(F)c1	2514260	ROFBGWYGRKXYMD-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CSc1ccc(C(F)(F)F)cc1	19615578	VYGXLDXWNLTGIL-UHFFFAOYSA-N	192.205	3.427	0	40	AGAB	
ClC1=Nc2ccccc2SC1	20533733	FSLWOFUSZXNBII-UHFFFAOYSA-N	183.663	3.061	0	40	AGAB	
CCC[C@H](O)c1cc(C)cc(C)c1	37746066	MWLUIZIGRXJASB-LBPRGKRZSA-N	178.275	3.137	0	40	AGAB	
C/C=C1\[C@H]2CC[C@H](C2)C1(C)C	95611777	JZWOFBQYGICYBX-FJWFXUPDSA-N	150.265	3.389	0	40	AGAB	
Cc1ccc(-c2nc3ccccc3[nH]2)o1	348876	BLIMSOPINYXOID-UHFFFAOYSA-N	198.225	3.131	0	40	AGAB	in-vivo
CC[C@@H](C)[C@@H](C)NCc1ccccc1	20086607	QVYAZIIADKRQGY-VXGBXAGGSA-N	191.318	3.211	0	40	AGAB	
CCCCc1ccc(C(C)(C)O)cc1	57488666	UKGUSEXIEVVRSQ-UHFFFAOYSA-N	192.302	3.257	0	40	AGAB	
Cc1ccc2ccccc2c1S	60220959	SPHFCVIKFFAFLR-UHFFFAOYSA-N	174.268	3.437	0	40	AGAB	
Cc1ccc(F)cc1CC(F)(F)F	66329369	QSDHGBAIHPTQOM-UHFFFAOYSA-N	192.155	3.239	0	40	AGAB	
C=Cc1ccc(C2CC2)cc1	87013773	HDYQUNRICCEOOP-UHFFFAOYSA-N	144.217	3.207	0	40	AGAB	
C/C=C(/C)c1ccc(OC(C)=O)cc1	1843027	SALPXBRLSNRTNE-WTKPLQERSA-N	190.242	3.035	0	40	AGAB	
CC(C)[C@@H](C)N[C@@H](C)c1cccs1	20148332	UZIQEUHYLKMDOL-ZJUUUORDSA-N	197.347	3.443	0	40	AGAB	
CC(C)[C@H](N)c1cc2ccccc2o1	20592709	UXXIDXQZKJWBET-LBPRGKRZSA-N	189.258	3.089	0	40	AGAB	
FC(F)(F)c1coc2ccccc12	34490455	FWXPWVFSOLFAIB-UHFFFAOYSA-N	186.132	3.452	0	40	AGAB	
C[Si](C)(C)C1CCCC1	196694505	GBBPUQZMSKVZSM-UHFFFAOYSA-N	142.318	3.269	0	40	AGAB	
C[C@@]12CCCC[C@H]1CC[C@@](C)(O)C2	4569477	PELLJSKYFDRSAW-SDDRHHMPSA-N	182.307	3.118	0	40	AGAB	
CCC[C@](C)(O)c1ccc(C)c(C)c1	50014249	PECOQZLZGYXGIL-ZDUSSCGKSA-N	192.302	3.311	0	40	AGAB	
CCCC[C@H](CC)CCCNC	52948982	NNFOFJTWZPEMHP-NSHDSACASA-N	171.328	3.202	0	40	AGAB	
CCCCCC(=O)OC1CCCC1	1693672	SNGUFJCOYPVAOC-UHFFFAOYSA-N	184.279	3.053	0	40	AGAB	
CCC(O)(CC)c1cc(C)cc(C)c1	37745897	GYHWYWZZYYPCEB-UHFFFAOYSA-N	192.302	3.311	0	40	AGAB	
Nc1cc(-c2ccccc2)ccc1F	41203753	IUFZECBBDNMEEE-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	
CC(C)C1CCC(F)(F)CC1	66335498	BYKYPYPHULOVEW-UHFFFAOYSA-N	162.223	3.468	0	40	AGAB	
COc1cccc2c(C)cccc12	71256667	IJMNLZFOUKUMTJ-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
CCC(=O)c1ccc(O)c(C(C)C)c1	71455731	VDZMZKQRWKSVQF-UHFFFAOYSA-N	192.258	3.108	0	40	AGAB	
CC1CC(COc2ccccc2)C1	85391692	VNEORETUMZGXKG-UHFFFAOYSA-N	176.259	3.112	0	40	AGAB	
CC[C@@](C)(O)c1cccc(C(C)C)c1	95738993	DNFFITKUJTUBJF-CYBMUJFWSA-N	192.302	3.428	0	40	AGAB	
C#CCc1ccc2ccccc2c1	144749990	QAECTWRJMQMUGK-UHFFFAOYSA-N	166.223	3.016	0	40	AGAB	
Cc1ccc2[nH]cc(C(F)F)c2c1	575629402	VSZJOBXAWOZPQC-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
CCC[C@@H](C)C[C@H](C)C(C)=O	2564065	HSMZFNPREAWEOC-BDAKNGLRSA-N	156.269	3.038	0	40	AGAB	
CC(C)c1cccc(C(C)C)n1	13282452	LFMMVPZBLJZNGE-UHFFFAOYSA-N	163.264	3.328	0	40	AGAB	in-vitro
CC(C)=CCC/C(C)=C/CON=O	34195172	YLVRMVKGRUMAEM-JXMROGBWSA-N	183.251	3.377	0	40	AGAB	
Cc1c[nH]c2ccc(C(F)(F)F)cc12	97758358	JRIFQTJIKXCGOS-UHFFFAOYSA-N	199.175	3.495	0	40	AGAB	
Cc1ccnc(Nc2ccccc2)c1	148040486	PJVIBLXEOUTRMA-UHFFFAOYSA-N	184.242	3.134	0	40	AGAB	
C[C@H]1CC[C@H]1COc1ccccc1	242498717	HPTXTYQBIBCZPY-QWRGUYRKSA-N	176.259	3.112	0	40	AGAB	
CC(C)c1ccc2c(c1)C(=O)CCC2	19726979	FTTPUMZADACVGJ-UHFFFAOYSA-N	188.270	3.329	0	40	AGAB	in-vitro
CC[C@H](C)Nc1cc(C)ccc1OC	19914558	DSAUYZLUZFROEL-JTQLQIEISA-N	193.290	3.214	0	40	AGAB	
c1ccc(-c2cc3ncccc3o2)cc1	34589935	IZQVYGNVFNSARJ-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	
C/C=C/CCCCCCCCO	5132845	XWGRSDLPOHMWEO-NSCUHMNNSA-N	170.296	3.286	0	40	AGAB	
CC[C@H](C)c1csc(NC2CC2)n1	61714529	QNNSOCQOYIELBJ-ZETCQYMHSA-N	196.319	3.231	0	40	AGAB	
CC(F)(F)c1c(F)ccc(F)c1F	66330556	UPYWZWWKWDATNZ-UHFFFAOYSA-N	196.118	3.216	0	40	AGAB	
Cc1cccc(C(C)(F)F)c1	72265632	OZGRFSODBNNUJX-UHFFFAOYSA-N	156.175	3.107	0	40	AGAB	
CC(C)[C@@H](C)NC1CCCCCC1	20122630	OUPMAADIOUMJMY-LLVKDONJSA-N	183.339	3.343	0	40	AGAB	
O=C1CCC2(CCCCC2)CC1	32135915	QIPAUQVWJAXYOQ-UHFFFAOYSA-N	166.264	3.080	0	40	AGAB	in-vitro
C=Cc1ccc(O[C@@H](C)OCC)cc1	33992320	DTNCNFLLRLHPNJ-JTQLQIEISA-N	192.258	3.091	0	40	AGAB	in-vitro
Cc1ncccc1NC1CCCCC1	85712413	KNCYLBNSOIQDRU-UHFFFAOYSA-N	190.290	3.135	0	40	AGAB	
C/C=C1\[C@@H]2CC[C@@H](C2)C1(C)C	95611776	JZWOFBQYGICYBX-CMQUBOLUSA-N	150.265	3.389	0	40	AGAB	
CC(C)c1cccc2c1CCN[C@H]2C	238165559	AWEVQJWSCPTPMX-JTQLQIEISA-N	189.302	3.017	0	40	AGAB	
CCO[C@H](C)[C@H]1C[C@@H]1c1ccccc1	575422565	HVEOWSVMJOKRQC-RAIGVLPGSA-N	190.286	3.215	0	40	AGAB	
CC(C)CC[C@@H](CCN)c1ccco1	2126019	YOQCIXGNPYEOLZ-NSHDSACASA-N	195.306	3.148	0	40	AGAB	biogenic
CCCc1ccc(C(=O)C(C)C)cc1	32008281	JPYAWFPFHVJXHN-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	in-vitro
C=C/C=C/Sc1ccccc1	1613330	GTABKNFMSKPTHS-YCRREMRBSA-N	162.257	3.478	0	40	AGAB	
CCCCCOC(=O)[C@H](C)CCC	1768476	SDCYWLNURCILGU-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
Cc1nc2cccc(Cl)c2s1	39038846	DWIIVWLIRYTDOW-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	
Cc1cc(-c2ccncc2)ccc1F	47217200	NOIHHZDCKRZMOF-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
O=C1CCC[C@H](c2ccccc2F)C1	42784249	GWFDDEVKTLLHSH-VIFPVBQESA-N	192.233	3.052	0	40	AGAB	
Cc1cc(NC2CCCC2)ccc1F	61096768	JEFNSKULEIZKEE-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
Cc1csc2ccnc(Cl)c12	199760148	MVVRTBBYAOXPCY-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	
CCCC[C@H](CC)C(=O)NC(C)(C)C	4672679	YOPDNQVDEHNDLN-JTQLQIEISA-N	199.338	3.118	0	40	AGAB	
Cc1ccc([C@H](N)CCC(C)C)cc1	20252099	JMNLQMLBJJCMEM-CYBMUJFWSA-N	191.318	3.431	0	40	AGAB	
CCCC[C@H](CC)CC(C)=O	43456219	RHWPOPRPJXZLOV-JTQLQIEISA-N	156.269	3.182	0	40	AGAB	
CCC[C@H](C)C[C@H](C)C(C)=O	51321817	HSMZFNPREAWEOC-IUCAKERBSA-N	156.269	3.038	0	40	AGAB	
Cc1c(Cl)n(C)c2ccccc12	72220719	CJAXETQPSRPWTD-UHFFFAOYSA-N	179.650	3.140	0	40	AGAB	
CC(C)C[C@H](C)N1[C@H](C)CC[C@H]1C	4721018	DWCNXVRUWLTLFA-UTUOFQBUSA-N	183.339	3.294	0	40	AGAB	
Cc1nc2ccc(C(C)(C)C)cc2[nH]1	32212307	SQTKTADPLQXCCU-UHFFFAOYSA-N	188.274	3.169	0	40	AGAB	
CCCSCC(=O)c1ccccc1	37353424	CDHWYBOWDKPDJI-UHFFFAOYSA-N	194.299	3.013	0	40	AGAB	
Sc1ccc2cccc(Cl)c2n1	72207218	FUXHTJRHMPPTPF-UHFFFAOYSA-N	195.674	3.177	0	40	AGAB	
Cc1c(Cl)cccc1OC(F)F	95215643	HYMGVMDSZXIUHP-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
CC(C)c1cccc(C(C)(C)O)c1	2018979	GCFSLINNKUVOJH-UHFFFAOYSA-N	178.275	3.037	0	40	AGAB	
c1coc(-c2ccc3cc[nH]c3c2)c1	2526997	LKOMEJBHZIMBLT-UHFFFAOYSA-N	183.210	3.428	0	40	AGAB	
CC(C)N[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	35439064	CVSPPCVCFBKWLC-JHJVBQTASA-N	197.366	3.445	0	40	AGAB	
C1=C(c2ccccc2)[C@H]2CC[C@@H]1C2	71782853	DCTWYHZXQCNXSL-PWSUYJOCSA-N	170.255	3.500	0	40	AGAB	
CC[C@@H](C)C(=O)c1cc(F)ccc1C	82561332	FTXHABILEPYKQH-MRVPVSSYSA-N	194.249	3.363	0	40	AGAB	
COc1ccc(C[Si](C)(C)C)cc1	195908982	YZNOHWUDLGWICS-UHFFFAOYSA-N	194.350	3.115	0	40	AGAB	
Cc1cc(=S)c2ccccc2o1	1685104	PQJVKDVVNUPEPT-UHFFFAOYSA-N	176.240	3.471	0	40	AGAB	
CC1(C)C(=N)Sc2ccccc21	4613223	KTMWHLZQIZQHKC-UHFFFAOYSA-N	177.272	3.047	0	40	AGAB	
Cc1cccc(N[C@H](C)C(C)C)c1	19877176	VASLIRPHJGYHMQ-LLVKDONJSA-N	177.291	3.451	0	40	AGAB	
C1=CC[C@@H](OCc2ccccc2)CC1	34622298	BMZCVVCVCDSALX-CYBMUJFWSA-N	188.270	3.312	0	40	AGAB	
Cc1c(Cl)cccc1C(=O)C(C)C	49811671	KFXDCTRSGASHAO-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CC[C@@H](O)c1ccc(Cl)c(C)c1	71453758	SXFNWOTWXBMMFH-SNVBAGLBSA-N	184.666	3.092	0	40	AGAB	
Sc1ccc2c(Cl)cccc2n1	72207221	FAPULXLCRGFTJY-UHFFFAOYSA-N	195.674	3.177	0	40	AGAB	
c1ccc(-c2ccc3cn[nH]c3c2)cc1	75629442	OPJICVPEFWXDDJ-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CCCCC[C@H]1C(=O)CC[C@H]1C	5820916	ZISGOYMWXFOWAM-NXEZZACHSA-N	168.280	3.182	0	40	AGAB	
CCC[C@H](C)COc1ccccc1N	14629124	YAEPFVKWZBHVMH-JTQLQIEISA-N	193.290	3.084	0	40	AGAB	
Cc1cc(N)ccc1OCCC(C)C	14630457	DRAXYKJQRKFDHM-UHFFFAOYSA-N	193.290	3.002	0	40	AGAB	in-vitro
Cc1c(Cl)[nH]c2ccccc12	32205111	OGOLWHDUBRIITM-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	
Oc1cccc2cc(Cl)ccc12	39424640	NRLZGPVINJTXJL-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
C[C@@H]1CCC[C@H]([C@@H]2CCCC[C@@H]2O)C1	70567338	YJRKICUHINGZKG-VOAKCMCISA-N	196.334	3.364	0	40	AGAB	in-vitro
CC(C)CN1CCC[C@@H]1c1ccoc1	72221602	NMZBDHFLALTYBJ-GFCCVEGCSA-N	193.290	3.073	0	40	AGAB	
Cc1c(C(C)C)oc2c1[C@H](O)CCC2	575422739	IVZLDMRICKIBOS-SECBINFHSA-N	194.274	3.081	0	40	AGAB	
Cc1cc(C)cc(OC(C)C)c1	34578859	FJIIWDFMQNNIOH-UHFFFAOYSA-N	164.248	3.091	0	40	AGAB	
Cc1cc(Cl)ccc1C(=O)C1CC1	39414838	CQJSHKQCFNJVJV-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
C/C=C\C(Cl)(Cl)C(F)(F)F	83333162	FSSVJILSDKUCLP-IHWYPQMZSA-N	192.995	3.299	0	40	AGAB	
CC(C)CN[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101548928	BBALRECCICDEIW-VOAKCMCISA-N	195.350	3.057	0	40	AGAB	
CC(C)Oc1ccccc1C1CC1	1250032763	HZUHTHDXIYPWLA-UHFFFAOYSA-N	176.259	3.351	0	40	AGAB	
NNc1ccc(C2CCCCC2)cc1	2546167	JKADAJWVSAOAIT-UHFFFAOYSA-N	190.290	3.020	0	40	AGAB	
CCCCNCc1ccc(C)cc1C	19906902	CYCFOGYLGYAGTQ-UHFFFAOYSA-N	191.318	3.193	0	40	AGAB	
CCC[C@@H](O)c1ccc(C)c(C)c1	32007209	KEWQGJOZRIKTSU-GFCCVEGCSA-N	178.275	3.137	0	40	AGAB	
Cc1ccc(-c2ccccc2)cc1CO	38843775	WHTQLACXKNBOPF-UHFFFAOYSA-N	198.265	3.154	0	40	AGAB	
CC(C)c1ccc(Cl)cc1N	83825659	CCLXEGFPYVJSPA-UHFFFAOYSA-N	169.655	3.046	0	40	AGAB	
CC[C@](C)(O)c1ccc(Cl)cc1C	95739101	QEZFSNLHKVSFIM-NSHDSACASA-N	198.693	3.266	0	40	AGAB	
C[C@@H]1CC[C@@H]2[C@H](C1)C2(C)C	138046808	BWRHOYDPVJPXMF-HLTSFMKQSA-N	138.254	3.079	0	40	AGAB	in-vitro
CCO[C@H](C)[C@@H]1C[C@@H]1c1ccccc1	575422549	HVEOWSVMJOKRQC-KGYLQXTDSA-N	190.286	3.215	0	40	AGAB	
C[C@@H](c1ccccc1)C1(O)CCCC1	2045941	ZUXWCLWBVFYFCG-NSHDSACASA-N	190.286	3.095	0	40	AGAB	
O=C(c1ccc(F)cc1)C1CCCC1	2514364	OLMXMRIBMVPPJT-UHFFFAOYSA-N	192.233	3.199	0	40	AGAB	in-vitro
Cc1ccsc1C(=O)C1CCCC1	42728544	KQRZACPTPKUIQG-UHFFFAOYSA-N	194.299	3.429	0	40	AGAB	
CCCn1c(CC)ccc1CC	71255385	MHYDIZXQEDUZDH-UHFFFAOYSA-N	165.280	3.023	0	40	AGAB	
COc1cc(C(C)(C)C)ccc1C	1656078	USNAVJUSTKDBRV-UHFFFAOYSA-N	178.275	3.301	0	40	AGAB	
CCCNCc1ccc2ccccc2c1	19807356	RCWFTXDLECHWKC-UHFFFAOYSA-N	199.297	3.339	0	40	AGAB	
Brc1ccccc1C1CC1	51951726	DTUGHJZKCKSVEO-UHFFFAOYSA-N	197.075	3.327	0	40	AGAB	in-vitro
C=Cc1ccccc1OC(F)(F)F	87198268	CVIACHJZWLWRQU-UHFFFAOYSA-N	188.148	3.228	0	40	AGAB	
[C-]#[N+]c1ccc(F)c(C(F)(F)F)c1	104396472	ALVANXIDOCXANJ-UHFFFAOYSA-N	189.111	3.395	0	40	AGAB	
C=Cc1ccc2ccc(F)cc2n1	199806252	LHZIMIHKFSRQBS-UHFFFAOYSA-N	173.190	3.017	0	40	AGAB	
[NH][C@H](c1ccoc1)C1CCCCC1	584577837	NKTNFJFJQIEZKT-NSHDSACASA-N	178.255	3.184	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1ccccc1	2027684	PXWVXIBJJNDWLW-QWRGUYRKSA-N	177.291	3.136	0	40	AGAB	
C(=C\c1ccccn1)\c1ccccc1	4786950	BIAWAXVRXKIUQB-KTKRTIGZSA-N	181.238	3.252	0	40	AGAB	
CC[C@H](C)CNC1CCCCCC1	20018358	IMKXZOZYGMIBPW-NSHDSACASA-N	183.339	3.345	0	40	AGAB	
C[C@@H]1CC[C@@H](C)N1Cc1ccccc1	22050699	KKRNGUFZPFNIFS-VXGBXAGGSA-N	189.302	3.059	0	40	AGAB	in-vitro
CC[C@H](C)NCc1ccc(C)c(C)c1	35042930	VZXUIYSYHQPOJL-LBPRGKRZSA-N	191.318	3.192	0	40	AGAB	
Oc1ccc2c(Cl)csc2c1	108297603	DWVUAFFGRDKXSV-UHFFFAOYSA-N	184.647	3.260	0	40	AGAB	
CCN(CC)c1ccc(Cl)cc1	1676322	LVIXJLIXKMZERD-UHFFFAOYSA-N	183.682	3.186	0	40	AGAB	
CC(C)c1ccc(C(=O)C2CC2)cc1	1696496	CMKCTUAFZPHYTE-UHFFFAOYSA-N	188.270	3.403	0	40	AGAB	
CCCNc1ccc(C)cc1C	19877520	PPGKLMQFRDZLPM-UHFFFAOYSA-N	163.264	3.125	0	40	AGAB	
CC(C)Cc1ccc(S)cc1	20431094	DKGGRHVKKQWAPT-UHFFFAOYSA-N	166.289	3.174	0	40	AGAB	
N[C@H](c1ccccc1F)C1CCCC1	41206262	AVWCONKYUKOBNC-LBPRGKRZSA-N	193.265	3.016	0	40	AGAB	in-vitro
c1ccc2c(c1)ccn2CC1CCC1	80494925	TUBWNCGAHICHFR-UHFFFAOYSA-N	185.270	3.441	0	40	AGAB	
CC1(C)/C(=C/F)[C@H]2CC[C@H]1C2	100646382	SBJDLGHVDNFUQR-YCZQLVKWSA-N	154.228	3.296	0	40	AGAB	
CC(C)(C)OCC(C)(C)C(F)(F)F	1083806264	ANLVDWDVIJFTRO-UHFFFAOYSA-N	198.228	3.390	0	40	AGAB	
Cc1ccc(Cl)cc1NC(C)C	19875301	ZNIXLDHLEVAHGL-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
CC(C)[C@@H](C)c1ccc(C=O)cc1	60025525	ASCPGKMHGGQVAW-SNVBAGLBSA-N	176.259	3.259	0	40	AGAB	in-vitro
Cc1ccc(C(=O)C2CCC2)c(C)c1	2514320	JZCNVUQXOTVPQU-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
Cc1cc(F)cc2c(Cl)ccnc12	35731079	AGMZNMMHSDBYDJ-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
CC[C@@H](C)NCc1cccc(C)c1C	37978670	SLVUTBHGHBBNRY-LLVKDONJSA-N	191.318	3.192	0	40	AGAB	
CC(=O)c1scc(Cl)c1Cl	39296057	IYPKLSOELCDQSS-UHFFFAOYSA-N	195.070	3.258	0	40	AGAB	
Cc1ccc(-c2ccc(C)c(N)c2)o1	41048881	HKJNDMKMESONOK-UHFFFAOYSA-N	187.242	3.146	0	40	AGAB	in-vitro
CCCCC[C@H](CC)C(=O)OCC	43503648	ZDAVQPOSWCQTLX-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
CCC(C)(C)c1ccc(C(=O)O)cc1	7023272	YFFAAVQQUYFOTD-UHFFFAOYSA-N	192.258	3.072	0	40	AGAB	in-vitro
CC(F)(F)Cc1ccc(F)cc1	66329381	YCSLUIMDPAJJIP-UHFFFAOYSA-N	174.165	3.023	0	40	AGAB	
Cc1cccc2cc(F)ccc12	71256709	HPUOWQHUMVHFIC-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
CCC(C)(C)c1ccc(O)c(S)c1	196195285	WNCAOCKNRGBTOL-UHFFFAOYSA-N	196.315	3.369	0	40	AGAB	
Clc1ccc(-c2ccncc2)cc1	13281610	AVQOPXNLTUXDRU-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
Cc1cc(C)cc(-c2ccncc2)c1	47216102	OLICYLQISCRVIM-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
Cc1cnn(CC2CCCCCC2)c1	96006452	CIOOJMZZAXDHIN-UHFFFAOYSA-N	192.306	3.162	0	40	AGAB	
CC[C@H](C)Cn1cnc2ccccc21	572488	CVATVPSCZYAWQP-JTQLQIEISA-N	188.274	3.082	0	40	AGAB	
Cc1cc(C(=O)C2CCC2)ccc1F	19725786	IRSFFYMDAYVYCU-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
CC(C)CC(=O)c1cccc(F)c1	37463945	DRUBNGZGDPFQGJ-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	
CCCCC[C@H](CC)C(C)=O	38004215	FFUFHZPYQXQPTO-JTQLQIEISA-N	156.269	3.182	0	40	AGAB	
CC(C)(C)c1cccnc1Cl	114620799	IDXRUPGYASNOHC-UHFFFAOYSA-N	169.655	3.033	0	40	AGAB	
CC[C@@H](C)c1ccc(C=O)cc1	70187359	IWOPTUDRCTVKBD-SECBINFHSA-N	162.232	3.013	0	40	AGAB	
Cc1cc(C)c2c(c1)N[C@H](C)CC2	71479842	HXQRWDSVQPKXGJ-SNVBAGLBSA-N	175.275	3.050	0	40	AGAB	
Cc1ccc(-c2ccccn2)cc1F	79066615	FVNRTCHNBXIROL-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
C=Cc1cccc(OC(F)(F)F)c1	87198248	QWGXBCJVIYYBTC-UHFFFAOYSA-N	188.148	3.228	0	40	AGAB	
Cc1cccc(-c2cccc(F)n2)c1	91364319	QYGLBCXPYNRJMK-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCCc1nc(CC)cc2[nH]ccc12	223717147	DICBKVTWAIRAJD-UHFFFAOYSA-N	188.274	3.078	0	40	AGAB	
N#COc1ccc(-c2ccccc2)cc1	1588765	SGACLTVKXIFYLM-UHFFFAOYSA-N	195.221	3.213	0	40	AGAB	
CC[C@H](C)CN[C@H]1CCCC[C@@H]1C	21505887	CMHJODCOLJHWPV-SRVKXCTJSA-N	183.339	3.201	0	40	AGAB	
Cc1ccc(-c2ccccc2)c(N)c1	39246717	QNWKYDCMXQSXQB-UHFFFAOYSA-N	183.254	3.244	0	40	AGAB	
Cc1c(F)cc(Cl)cc1Cl	2560296	SBGOYRYAPGPCJO-UHFFFAOYSA-N	179.021	3.441	0	40	AGAB	
C/C=C\c1nc2ccccc2s1	17299419	QLIMKQNGGOYBRL-DJWKRKHSSA-N	175.256	3.329	0	40	AGAB	
CC[C@H](C)CNCc1ccc(C)cc1	20092177	PERGKRKHDNGAIM-NSHDSACASA-N	191.318	3.131	0	40	AGAB	
C[C@H]1CC[C@@H](C)[C@H](C)C1	2545197	VCJPCEVERINRSG-DJLDLDEBSA-N	126.243	3.079	0	40	AGAB	
CCN(CC)c1ccc(N=O)c(C)c1	5316418	IXKRLNGTKXUSEI-UHFFFAOYSA-N	192.262	3.239	0	40	AGAB	
CCc1cc(CC)c(C=O)c(CC)c1	5954325	KMFJNFCEVFECME-UHFFFAOYSA-N	190.286	3.186	0	40	AGAB	
Cc1ccc([C@](C)(O)C(C)C)c(C)c1	55235371	FTWZCNDZFWAMMR-CYBMUJFWSA-N	192.302	3.167	0	40	AGAB	
CO[C@H]1C[C@@]23C=CC=C[C@@]12CCCC3	104928430	MWEFSHBAUPYIQH-RWMBFGLXSA-N	190.286	3.078	0	40	AGAB	
FC(F)c1cccc2cccnc12	238703272	XEKKJAURZHMBDF-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	
C[C](c1cnc[nH]1)c1cccc(C)c1C	1560407441	CYEHQCJURFDGEG-UHFFFAOYSA-N	199.277	3.017	0	40	AGAB	
c1ccc2c[s+]ccc2c1	5181067	MUSXJUZNVWAWJF-UHFFFAOYSA-N	147.222	3.182	0	40	AGAB	
CCCCCC[C@@H](CC)CNC	52972817	PLIRAZIPLWDXRH-LLVKDONJSA-N	171.328	3.202	0	40	AGAB	in-vitro
CO[C@H]1CC[C@H](C(C)C)[C@H](C)C1	4429367	HHVPUWMVUPTRPR-OUAUKWLOSA-N	170.296	3.094	0	40	AGAB	
ClC1=C[C@@H]2[C@H]3C=C[C@H](C=C/C=C/3)[C@@H]12	104279573	GQWKGKPBZQJYJG-UKCWRNPYSA-N	190.673	3.283	0	40	AGAB	
Cc1ncc(Cl)cc1C(C)C	575423388	MQMCOZFFHOZUCX-UHFFFAOYSA-N	169.655	3.167	0	40	AGAB	
CC1=CCCC(C)(C)/C1=C\C[C@H](C)O	35644704	BNZGHWQRSDLGKB-LCFDYFRESA-N	194.318	3.450	0	40	AGAB	in-vitro
CC(C)c1ccc(N)c(Cl)c1	39261948	PLNPTWCBWDTKLR-UHFFFAOYSA-N	169.655	3.046	0	40	AGAB	
CC(C)N[C@H](C)c1ccn(C(C)C)c1	78406008	SMXHKMDABBSZIQ-LLVKDONJSA-N	194.322	3.128	0	40	AGAB	
O=C(c1cccc(Cl)c1F)C1CC1	84411442	UXAUBAKETRIXRX-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	in-vitro
CC[C@](C)(N)Cc1ccc(Cl)cc1	6412175	NIUIFCGWQZMLLS-NSHDSACASA-N	197.709	3.010	0	40	AGAB	
C1=CC2(CC2)[C@H]2[C@@H]3[C@@H]4C[C@@H]4[C@@H]([C@@H]12)C31CC1	100057615	FAKMKFOVSMUNOO-KALVJPODSA-N	198.309	3.245	0	40	AGAB	
Cc1cc(C)c2[s+]snc2c1	5810677	KNVSGSFKAFXEPZ-UHFFFAOYSA-N	182.293	3.256	0	40	AGAB	
c1cc2ccc(C3CC3)cc2[nH]1	144473965	SLKMQWLNAMYXCE-UHFFFAOYSA-N	157.216	3.045	0	40	AGAB	
CC[C@]1(O)C[C@@H](C(C)C)CC[C@@H]1C	3846056	FYXDEQMOXSLBQT-SRVKXCTJSA-N	184.323	3.220	0	40	AGAB	
O=C1c2sccc2-c2ccsc21	75260015	XCUJIMQKYISZLQ-UHFFFAOYSA-N	192.264	3.021	0	40	AGAB	
CC[C@H](O)c1cccc(C(C)(C)C)c1	95729351	IVRIEPBFNNWPKY-LBPRGKRZSA-N	192.302	3.428	0	40	AGAB	
CCCC(=O)c1cnccc1CCC	98089629	XUFRAXUUQAGAFK-UHFFFAOYSA-N	191.274	3.017	0	40	AGAB	
C=CC(=O)O[C@H](CCC)CCCC	118106381	IJRVDOPVQJSPRP-SNVBAGLBSA-N	184.279	3.075	0	40	AGAB	
C1=Cc2c3c(c4c(c2C1)C=CC4)C=CC3	1559259	QEGOMNMWFJSPTJ-UHFFFAOYSA-N	192.261	3.395	0	40	AGAB	
Oc1cc2ccccc2cc1Cl	1998877	BWVAMAOLWZGQDA-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
CC/C=C/C1CCCC1	2507839	VBTJJCNOBRVHLY-ZZXKWVIFSA-N	124.227	3.143	0	40	AGAB	
S=C1S[C@H]2CCCC[C@H]2S1	16976209	FFIFYXTYVXGTRN-OLQVQODUSA-N	190.358	3.063	0	40	AGAB	
CCc1ccc([C@@H](C)NC2CC2)cc1	19389258	HOZSUSJOGZCLTG-SNVBAGLBSA-N	189.302	3.062	0	40	AGAB	
Cc1ccc(CC(C)(F)F)cc1	66330589	RRVKGZQWHWOJNC-UHFFFAOYSA-N	170.202	3.193	0	40	AGAB	
COC(=O)CCCCCCC(C)C	2521585	UXZNAWMXEJTQCC-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	
Cc1cc(O)ccc1Nc1ccccc1	34768465	DYLJVDHAFMAECU-UHFFFAOYSA-N	199.253	3.444	0	40	AGAB	
CC(C)c1ccc2[nH]ccc2c1	39017380	LBVLQBYXKBTHJA-UHFFFAOYSA-N	159.232	3.291	0	40	AGAB	in-vitro
C[C@@H]1CCc2ccc(Cl)cc2N1	71479824	PFLCRVYXSNLDPG-SSDOTTSWSA-N	181.666	3.087	0	40	AGAB	
Cc1cc(C)c2nc(C)cc(C)c2c1	9880395	KQVOXLMITIYKFB-UHFFFAOYSA-N	185.270	3.468	0	40	AGAB	
CC[C@@H](C)[C@H](C)NCc1cccs1	20139602	GEEVXMUBNLQHLD-ZJUUUORDSA-N	197.347	3.272	0	40	AGAB	
CCCN[C@@H](CCC)[C@H](C)CC	82562570	PKKACNYNMGLGSE-MNOVXSKESA-N	171.328	3.201	0	40	AGAB	
CC1[C@@H]2CC3C[C@@H]1CC(C)(C3)C2	100008159	MUQFEEYWQQZABK-AWKVMXQESA-N	164.292	3.469	0	40	AGAB	
CCC(O)(CC)c1cccc(C)c1	37462794	HHOACUYWXZHSKC-UHFFFAOYSA-N	178.275	3.003	0	40	AGAB	
CSc1cccc(OC(C)C)c1	95729818	KYWCZKAPHSFDQE-UHFFFAOYSA-N	182.288	3.196	0	40	AGAB	
CSC(=N)c1ccc(Cl)cc1	100014493	YIKJXWADCVIYJG-UHFFFAOYSA-N	185.679	3.028	0	40	AGAB	
c1ccc2c(c1)C1[C@H]3C[C@@H]3C2[C@@H]2C[C@@H]12	101037012	VXBMGZFCYJQSED-QHMRNEKISA-N	182.266	3.153	0	40	AGAB	
CCCCCC[C@H](O)[C@@H](C)CC	5225198	SBMFCRFCWMMVQC-QWRGUYRKSA-N	172.312	3.364	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1ccccc1C	19882504	RIERGJCKGMBCCB-VXGBXAGGSA-N	191.318	3.444	0	40	AGAB	
CCCCNc1ccccc1OCC	19903987	GKNXLWJHWHAQEQ-UHFFFAOYSA-N	193.290	3.297	0	40	AGAB	
CC[C@H](C)[C@@H](C)NCc1ccccc1	20086609	QVYAZIIADKRQGY-NWDGAFQWSA-N	191.318	3.211	0	40	AGAB	
CC/C(C)=C/c1ccc(CC)cn1	1691550	CGRAAJLATPJJTC-CSKARUKUSA-N	175.275	3.457	0	40	AGAB	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@H](C(C)C)C1	4692358	SDUMDALKCPELQS-VOAKCMCISA-N	198.350	3.322	0	40	AGAB	
C=COC(=O)CCCCC(C)(C)C	5352100	WBZPMFHFKXZDRZ-UHFFFAOYSA-N	184.279	3.280	0	40	AGAB	
CC(C)[C@@H]1CCc2ccccc2N1	39104811	QTMOXLMMSRXXGQ-NSHDSACASA-N	175.275	3.069	0	40	AGAB	
CC(C)n1cc(C(C)(C)C)cc1C=O	78404852	VEMYZNUKVQLEEE-UHFFFAOYSA-N	193.290	3.179	0	40	AGAB	
CC[C@@H](C(=O)O)C1CCC(C)(C)CC1	82384270	ZGSFYBDOEOPANW-SNVBAGLBSA-N	198.306	3.314	0	40	AGAB	
CC[C@H](C)C(=O)c1cc(F)ccc1C	82561333	FTXHABILEPYKQH-QMMMGPOBSA-N	194.249	3.363	0	40	AGAB	
Cc1ccc(Cl)c(C(=O)C(C)C)c1	306421314	ZBDZQNYSDAYVOJ-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
C/C=C/CCCCCCCC(=O)OC	1849837	RHRCWCJKYPOGNT-ONEGZZNKSA-N	198.306	3.466	0	40	AGAB	endogenous,in-man
Cc1cc(C)c(C)c(N=O)c1C	3847091	UDOPFAXNNPAWQS-UHFFFAOYSA-N	163.220	3.318	0	40	AGAB	
Nc1cccc2cc(Cl)ccc12	39119030	VCARWOLXSNJYKS-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
CC[C@H](C)Nc1ccc(F)c(C)c1	61096928	DAASJTHBDDEWGW-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
CSc1cccc(C(=O)C(C)C)c1	95917239	BEUYSBLVJGJZOI-UHFFFAOYSA-N	194.299	3.247	0	40	AGAB	
c1cc2cc(-c3ccoc3)ccc2[nH]1	2526981	DCROHJHXMCNULF-UHFFFAOYSA-N	183.210	3.428	0	40	AGAB	in-vitro
C[C@H]1CC(C)(C)c2ccccc2N1	39271548	IGZBTTJKEYOSEM-VIFPVBQESA-N	175.275	3.168	0	40	AGAB	in-vitro
CCC[C@](C)(O)c1cc(C)cc(C)c1	86336459	SSJCUIFYYVUKHA-ZDUSSCGKSA-N	192.302	3.311	0	40	AGAB	
CC(C)CCCCC[C@@H]1C=CC(=O)O1	14591978	MVMDDTZDLWMWNW-LLVKDONJSA-N	196.290	3.075	0	40	AGAB	
CCC[C@H](N)c1ccc(Cl)cc1	19421305	PLUVSGOQNUXJGX-JTQLQIEISA-N	183.682	3.140	0	40	AGAB	in-vitro
CC[C@H](C)NCc1ccc(F)c(C)c1	50544480	RNQAFLBBSRBEFA-JTQLQIEISA-N	195.281	3.022	0	40	AGAB	
Cl/C=C(\Cl)c1ccccc1	1682120	OQGSCHGFHOSXFY-VURMDHGXSA-N	173.042	3.463	0	40	AGAB	
O[C@@H]1CCCC[C@H]1C1=CCCCC1	2289124	AWDPUMYRKBQMIL-NWDGAFQWSA-N	180.291	3.038	0	40	AGAB	
CCCNc1cc(Cl)ccc1C	19875321	UBTDYGGPHDGMGS-UHFFFAOYSA-N	183.682	3.470	0	40	AGAB	
CC[C@@H](C)N[C@H]1CCc2ccccc21	19882268	AGRBDBHPYXNIKV-MFKMUULPSA-N	189.302	3.062	0	40	AGAB	
CCCCCCc1ccc(C=O)o1	32134897	GYBXXHLEUXECOB-UHFFFAOYSA-N	180.247	3.215	0	40	AGAB	
FC(F)(F)CCCC(F)(F)F	64370139	NZEXBCLLEJJKOM-UHFFFAOYSA-N	180.091	3.281	0	40	AGAB	in-vitro
CC[C@@H](NC1CC1)c1ccccc1F	84354225	QKOPIFDUXHTPAH-GFCCVEGCSA-N	193.265	3.029	0	40	AGAB	
C=C(c1ccccc1)c1cccc(N)c1	96179479	QDCMCEBIIYNJLR-UHFFFAOYSA-N	195.265	3.330	0	40	AGAB	
C[C@H](c1ccccc1)C1(O)CCCC1	1602513	ZUXWCLWBVFYFCG-LLVKDONJSA-N	190.286	3.095	0	40	AGAB	
CO[C@H]1CCCC[C@@H]1c1ccccc1	1643332	OBKHMLYNXWEQPC-OLZOCXBDSA-N	190.286	3.359	0	40	AGAB	
O=C(CC1CCCCC1)C(F)(F)F	2579825	KHUKBKZRTMEANV-UHFFFAOYSA-N	194.196	3.088	0	40	AGAB	
CC/C=C\CCCCC(OC)OC	33953611	UVCRVXVBFFMDFR-WAYWQWQTSA-N	186.295	3.132	0	40	AGAB	
O=C1c2ccccc2[C@@H]2[C@@H]1[C@H]1CC[C@@H]2C1	34549905	AAYGMVIISWIUBV-DTVLGXAZSA-N	198.265	3.013	0	40	AGAB	
CCSCc1cccc(F)c1	41363873	RFFYYXCZCKNCSL-UHFFFAOYSA-N	170.252	3.079	0	40	AGAB	
CCCCN(CCCC)C(=O)CCC	1684281	YIGDAUZSYXKBHT-UHFFFAOYSA-N	199.338	3.215	0	40	AGAB	
CC(C)C[C@@H](C)NCc1cccs1	20139000	DZFYHIMBALRLED-SNVBAGLBSA-N	197.347	3.272	0	40	AGAB	
Cc1cc(F)cc(C(C)(C)C)c1	95611785	GMWGULIVHAAHEI-UHFFFAOYSA-N	166.239	3.432	0	40	AGAB	
CC[C@H]1CC[C@H](C(C)(C)C)C(=O)C1	1577462	OXFISSFLBMTDBI-UWVGGRQHSA-N	182.307	3.428	0	40	AGAB	
CC(=O)[C@H](C)Sc1cccc(C)c1	40696597	NPXBTOLDKHVPDL-JTQLQIEISA-N	194.299	3.065	0	40	AGAB	
CC(C)N1CCC[C@H]1c1ccsc1	72221683	NYQDKIIQKKZFRI-NSHDSACASA-N	195.331	3.293	0	40	AGAB	
Cc1ncccc1N[C@@H](C)CC(C)C	85711663	CPBCKESPXGUBAX-JTQLQIEISA-N	192.306	3.237	0	40	AGAB	
CCC/C(C)=C(/O)c1ccccc1N	104113615	UQGBBDBHAWTKCN-FMIVXFBMSA-N	191.274	3.358	0	40	AGAB	
CC(C)(C)C(=O)c1ccccc1F	2514245	WTHXRLYZNUADFV-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	in-vitro
CC(C)c1cccc2cc[nH]c12	39103637	PRBCLRPANHSTBW-UHFFFAOYSA-N	159.232	3.291	0	40	AGAB	
Cc1cc(C(=O)C(C)C)ccc1Cl	95916537	XAVFTNCTNWXSMN-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CC(C)(CF)COCc1ccccc1	2298047666	RVCDHNOIMCPCAW-UHFFFAOYSA-N	196.265	3.199	0	40	AGAB	
CCCN[C@@H](C)c1ccc(F)cc1F	19427645	STCGTMRTQOIRBW-QMMMGPOBSA-N	199.244	3.025	0	40	AGAB	
O=C1CCCC[C@@H](c2ccccc2)C1	34455194	JLDCLDZGNYDRKX-GFCCVEGCSA-N	188.270	3.303	0	40	AGAB	in-vitro
CC(C)CC(=O)c1ccc(F)cc1F	36940678	OSCSMXMEGVIQOS-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CC1(C)Cc2ccc(Cl)cc2C1=O	88613661	XFZYJZIKQGZVES-UHFFFAOYSA-N	194.661	3.105	0	40	AGAB	in-vitro
Cc1ccc(F)c(OC(F)(F)F)c1	95215704	JUVCWWCMBGSTHO-UHFFFAOYSA-N	194.127	3.033	0	40	AGAB	
CCOc1ccc(SCC)cc1	95729750	WMKQYGOIIJUYPC-UHFFFAOYSA-N	182.288	3.197	0	40	AGAB	
Cc1cc(-c2cccs2)cc(C)n1	165512	JOSMFZWOFQZEHO-UHFFFAOYSA-N	189.283	3.427	0	40	AGAB	
CCCCC(=O)O[C@H](C)CCCC	1684736	ZTFOJUWOBGLQSG-SNVBAGLBSA-N	186.295	3.299	0	40	AGAB	
CC/C=C\c1cccc(OC)c1	16980685	MICVIRQDJAHYCO-XQRVVYSFSA-N	162.232	3.118	0	40	AGAB	
CCC[C@](C)(O)c1cccc(C)c1C	86336488	HWJNOEKJZXIAKO-ZDUSSCGKSA-N	192.302	3.311	0	40	AGAB	
Cc1cccc(C(=O)C2CC2)c1Cl	166518602	KBULEISTIULBJK-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
c1cnc2ccc(C3CC3)cc2c1	198856942	BTIJUXMNPMNBAN-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
CC(C)C[C@H](C)NCc1ccccc1	5962829	JFQMTBSPRNVCJU-LBPRGKRZSA-N	191.318	3.211	0	40	AGAB	
CCSCCC(=O)c1ccccc1	34250783	WKLPXNATTWFHFK-UHFFFAOYSA-N	194.299	3.013	0	40	AGAB	
Clc1cccc(NC2CCCC2)n1	42783963	NUKXRZVOIWRVFT-UHFFFAOYSA-N	196.681	3.090	0	40	AGAB	
COc1ccc(-c2ccncc2)cc1C	47214229	GHPMUGSRJXRPOV-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	
C=C/C=C/c1ccc(F)cc1	91691798	CQGVLTUBIKFODZ-ONEGZZNKSA-N	148.180	3.025	0	40	AGAB	
CCCC[C@H](CC)[C@@H]1OCCS1	5328733	VRUHHYYQFYOVJE-VHSXEESVSA-N	188.336	3.292	0	40	AGAB	
C1CCC(NC2CCCCC2)CC1	982093	XBPCUCUWBYBCDP-UHFFFAOYSA-N	181.323	3.241	0	40	AGAB	in-vitro,metabolite
CCCC(=O)Cc1cccc(Cl)c1	32009440	UNYSWXWETLOOFT-UHFFFAOYSA-N	196.677	3.252	0	40	AGAB	
CCCCCC1(C(=O)O)CC(C)C1	96509170	SNTKUCUOZVXBKJ-UHFFFAOYSA-N	184.279	3.068	0	40	AGAB	
Cc1cc2c(cc1C)CN(C(C)C)C2	409196583	PYAUXWFMQIQMGE-UHFFFAOYSA-N	189.302	3.027	0	40	AGAB	
CC(C)c1ccc(C(C)(C)O)cc1	1680694	VBSMBCNJCBKQFP-UHFFFAOYSA-N	178.275	3.037	0	40	AGAB	
Br/C=C/C1CCCCC1	1729037	BMFWWXHEKBIRMY-VOTSOKGWSA-N	189.096	3.475	0	40	AGAB	
CCCCC[C@@]1(C)OCC[C@H](C)O1	4705633	SQOUCGMOYCMFJZ-QWRGUYRKSA-N	186.295	3.108	0	40	AGAB	
OCc1cc2cccc(Cl)c2s1	91305296	RMYKLPWNVJZSCL-UHFFFAOYSA-N	198.674	3.047	0	40	AGAB	
Cc1ccc(C2CC2)c(C)c1	144533116	IKCIWZCTHIIFPL-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
CC(C)[C@@H]1CC[C@H]2CC(=O)CC[C@@H]2C1	5761214	HEKJOMVJRYMUDB-UTUOFQBUSA-N	194.318	3.428	0	40	AGAB	endogenous,in-man
CCCC(CCC)NCc1ccco1	19398125	VEULILFWVRGPBG-UHFFFAOYSA-N	195.306	3.338	0	40	AGAB	
CCSc1ccccc1C(C)=O	19871657	DRZLTLOQRZJNCW-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	in-vitro
Clc1ccc(-c2ccns2)cc1	33834889	DEIXAXKIKOHRED-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
C/C=C\[C@@H](C)C(=O)OCCCCCC	38642932	BSKRYZBCMPUFRS-YOOZJCNJSA-N	198.306	3.322	0	40	AGAB	endogenous,in-man
CCOc1cccc(SCC)c1	95729748	YTHOPYSHCMCPGE-UHFFFAOYSA-N	182.288	3.197	0	40	AGAB	
FC(F)c1cnc(C2CCC2)s1	575629244	NAYUXLZWJYAZAG-UHFFFAOYSA-N	189.230	3.348	0	40	AGAB	
CC[C@H](C)n1c(C)nc2ccccc21	2310003	GGPXWEGJLMZHEK-VIFPVBQESA-N	188.274	3.316	0	40	AGAB	
CCCSc1ccc(F)cc1	6944585	MCOFTLGVLNPYTI-UHFFFAOYSA-N	170.252	3.328	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1ccc(C)cc1	19882008	RZAQGESWNUCEEY-VXGBXAGGSA-N	191.318	3.444	0	40	AGAB	
CCCCOc1ccc(S)cc1C	95732593	MOOIGFJMZCYPRQ-UHFFFAOYSA-N	196.315	3.463	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1ccc(C)o1	19882274	VEGUDDGUQKLKGD-WPRPVWTQSA-N	181.279	3.037	0	40	AGAB	
CCC(CC)NC1CCC(C)CC1	19917883	WILNXBOYGCZLMY-UHFFFAOYSA-N	183.339	3.343	0	40	AGAB	
CC[C@H](C)CNc1ccc(F)c(F)c1	21014824	ZUFGQZDMEJUCDX-QMMMGPOBSA-N	199.244	3.423	0	40	AGAB	
CCc1c([C@H](C)N)oc2ccccc12	21949705	LMMKSIKDRVVLKF-QMMMGPOBSA-N	189.258	3.015	0	40	AGAB	in-vitro
CCCCCN[C@H]1CCCC[C@H]1C	7261392	MYAYMPPVDZMHOS-NEPJUHHUSA-N	183.339	3.345	0	40	AGAB	
CCC(C)(C)NCc1cccc(C)c1	19879728	NMWUBDGRVKQBIS-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
Cc1cccc([C@@H](O)C2CCCC2)c1	37465445	DOWLTBBEMAATGO-ZDUSSCGKSA-N	190.286	3.219	0	40	AGAB	
CC(C)c1ccccc1C(=O)C(F)F	306567988	TYDTZNQFIPFZCU-UHFFFAOYSA-N	198.212	3.258	0	40	AGAB	
Cc1cc(C)c2cccc(C)c2n1	2564314	UAPYNUQREMCVSV-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	
C[C@H](CCCC(=O)O)c1ccccc1	3852264	GNGOCTGYZKLPOS-SNVBAGLBSA-N	192.258	3.045	0	40	AGAB	
O=N[C@@H]1CC=CC[C@@H]1c1ccccc1	4683485	YOCYAHGRFLIBAA-VXGBXAGGSA-N	187.242	3.255	0	40	AGAB	
CC(C)C[C@@H](C)NCc1ccccc1	5962765	JFQMTBSPRNVCJU-GFCCVEGCSA-N	191.318	3.211	0	40	AGAB	
CCCCCc1ccc(OC)cc1	26893356	GLWHNBIQKCPVTP-UHFFFAOYSA-N	178.275	3.428	0	40	AGAB	
Cc1ccc(CNC(C)(C)C)cc1C	35257228	DHMRTUBKAWHZGU-UHFFFAOYSA-N	191.318	3.192	0	40	AGAB	
CCCSc1ccccc1C=O	39617811	QHDWVRNYUHKOMT-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
Fc1ccc(OC(F)F)cc1Cl	95215645	GCKLRYNIRCSEQW-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
Cc1ccc(N(C(C)C)C(C)C)cn1	98175574	QZGWOHSGYRNIHI-UHFFFAOYSA-N	192.306	3.013	0	40	AGAB	
Clc1ccncc1-c1ccccc1	2599061	XYDFQQZOWRUBEK-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
Cc1ccc([C@@](C)(O)C(C)C)cc1C	50014246	RRVJCJCLFWFLDE-ZDUSSCGKSA-N	192.302	3.167	0	40	AGAB	
Cc1cc(CNC(C)(C)C)ccc1F	50544470	PAAIHTMQBOZPIY-UHFFFAOYSA-N	195.281	3.022	0	40	AGAB	
CC[C@H](C)OCc1cccc(S)c1	95738778	CMAMTEOOLDCPEY-VIFPVBQESA-N	196.315	3.290	0	40	AGAB	
CC[C@H](C)C[C@@H](C)CC	2040177	DZJTZGHZAWTWGA-IUCAKERBSA-N	128.259	3.469	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1cccs1	19882159	CXXGKFQAIYFDJC-RKDXNWHRSA-N	183.320	3.197	0	40	AGAB	
Cc1nc(-c2ccc(Cl)cc2)co1	38301843	JZEMRJQKMIXUES-UHFFFAOYSA-N	193.633	3.303	0	40	AGAB	
COc1cc(C)c2ccccc2c1	39119965	IRQRQFXTTXIJBU-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
CCOc1ccc(-c2ccc[nH]2)cc1	45802922	KKKBMMLLWUJPJI-UHFFFAOYSA-N	187.242	3.080	0	40	AGAB	
CSc1nccc2c1[C@@H]1CC[C@H]2C1	82049799	ZBXOVOHAUQHUKV-JGVFFNPUSA-N	191.299	3.168	0	40	AGAB	
Fc1c(Cl)cccc1OC(F)F	95215582	HTRDTBDVNKQTDB-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
Fc1ccccc1-c1c[nH]c(=S)o1	199791742	QYCYETBXPHFDTJ-UHFFFAOYSA-N	195.218	3.143	0	40	AGAB	
CCCCCC[C](CCC)C(=O)O	1560405201	MJPVAVAQCCUMGW-UHFFFAOYSA-N	185.287	3.416	0	40	AGAB	
CC(=O)Nc1c(C)ccc2ccccc12	337290	SGRWRTKJEQTSCK-UHFFFAOYSA-N	199.253	3.107	0	40	AGAB	in-vitro
CCC(=O)c1ccccc1SC	34447579	NCIMBHLSELFTEH-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
Cc1ccc(C(=O)C2CCCCC2)o1	43609044	KGEUNIZJGRRCLT-UHFFFAOYSA-N	192.258	3.351	0	40	AGAB	
CCc1ccccc1[C@@](C)(O)C(C)C	95739251	GWKQRKDQYSRFKX-ZDUSSCGKSA-N	192.302	3.113	0	40	AGAB	
Cc1ccc(O)c([C@H]2C=CCC2)c1	1689811	QRXFMXZJSRXUFB-JTQLQIEISA-N	174.243	3.134	0	40	AGAB	
COc1cccc2c1[nH]c1ccccc12	34450598	GUBGUXGKVFBTRZ-UHFFFAOYSA-N	197.237	3.330	0	40	AGAB	
Cc1cccc([C@H]2C=CCCC2)n1	45028372	ZSNPJUFIKVIOFC-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
Cc1cc2c(cc1Cl)N[C@@H](C)CC2	82029971	GTTBSKSOHRGXRD-QMMMGPOBSA-N	195.693	3.395	0	40	AGAB	
C[C@H]1C[C@@H](C)[C@H](C)[C@@](C)(CN(C)C)C1	4769229	AMKUXOLVNSSQPH-QNWHQSFQSA-N	197.366	3.256	0	40	AGAB	
CCCCCNCc1ccsc1	7261360	AVZXCYQBDXCOIV-UHFFFAOYSA-N	183.320	3.028	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1ccccc1F	19882180	BGMWTBZPONRDDP-UWVGGRQHSA-N	195.281	3.275	0	40	AGAB	
CCc1c([C@H](C)O)oc2ccccc12	21953028	AHPXQPLQXPMPKN-QMMMGPOBSA-N	190.242	3.049	0	40	AGAB	in-vitro
Cc1cc(N)cc(C(C)C)c1C	39103885	CKEGSDFUJAYXTG-UHFFFAOYSA-N	163.264	3.009	0	40	AGAB	
C[C@@H](O)c1ccc(C(C)(C)C)cc1	1510341	KEJQAXFZHFUFBI-SECBINFHSA-N	178.275	3.037	0	40	AGAB	in-vitro
CCCCCNCc1ccc(C)s1	2178099	UOADVGMUUBVSLL-UHFFFAOYSA-N	197.347	3.336	0	40	AGAB	
Cc1ccc(C(=O)C2CCCC2)cc1	2514348	ATPGKQPKLIKHTF-UHFFFAOYSA-N	188.270	3.368	0	40	AGAB	in-vitro
Oc1ccc2c(c1)oc1ccccc12	4699946	GOQIZPVZGYUGIA-UHFFFAOYSA-N	184.194	3.292	0	40	AGAB	in-vitro
CC(C)Nc1cccc2c1CCCC2	19906211	IIIFOQYYYOZEIB-UHFFFAOYSA-N	189.302	3.386	0	40	AGAB	
Cc1ccc(F)cc1C1CC1	203989669	LBYYWDQTIORCKW-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
c1ccc(-c2cc(C3CCC3)[nH]n2)cc1	242390327	AKYAZOCUBQDJBY-UHFFFAOYSA-N	198.269	3.344	0	40	AGAB	
CC(=O)CC/C=C(\C)CC(C)C	1633878	ALNHSGHECMTZKH-UXBLZVDNSA-N	168.280	3.348	0	40	AGAB	
Cc1sc(=S)sc1C	2559377	VNIDDFPDCPYIFF-UHFFFAOYSA-N	162.304	3.156	0	40	AGAB	
CC1=Cc2c(Cl)cccc2C1	66312905	QWJRBTRSAZACSX-UHFFFAOYSA-N	164.635	3.299	0	40	AGAB	
CC[C@H](O)c1cccc(C(C)C)c1	95729340	ITIZWGHNYGSPNI-LBPRGKRZSA-N	178.275	3.253	0	40	AGAB	
Cc1ccc2c(c1)C[C@H](C)CC2	95891345	SOAPJKOPHBEWOH-SNVBAGLBSA-N	160.260	3.120	0	40	AGAB	
CC(C)Oc1ccc(C(F)F)cc1	238152958	HRKATXYKGLLCSE-UHFFFAOYSA-N	186.201	3.411	0	40	AGAB	
Oc1ccccc1NCc1ccccc1	1430607	AEEZXQFUVDKVFT-UHFFFAOYSA-N	199.253	3.004	0	40	AGAB	
CC[C@@H]1C=Cc2ccccc21	1670981	IEKPDJDYFASRFB-SECBINFHSA-N	144.217	3.207	0	40	AGAB	
CCCCCC(=O)OCCC(C)C	2038799	XVSZRAWFCDHCBP-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	endogenous,in-man
Cc1ccc([C@H]2NCCC[C@H]2C)cc1	19808188	HKWHMGVCYMBYQB-YPMHNXCESA-N	189.302	3.056	0	40	AGAB	in-vitro
Cc1ccc([C@@H](C)N[C@@H](C)C(C)C)o1	20523174	BMWJDPGSSCBGDH-WDEREUQCSA-N	195.306	3.283	0	40	AGAB	
CCCCOc1ccccc1S	95730519	ULGBHEHEJSBQFC-UHFFFAOYSA-N	182.288	3.154	0	40	AGAB	
CCCCN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101552329	LQTRUQFPXCKSSH-CYDGBPFRSA-N	195.350	3.201	0	40	AGAB	
Cc1cc(Cl)c(Cl)nc1C	225732718	OCDLKOHNBLLYNP-UHFFFAOYSA-N	176.046	3.005	0	40	AGAB	
CC[C@H](C)N[C@H](C)c1cccs1	19882160	CXXGKFQAIYFDJC-DTWKUNHWSA-N	183.320	3.197	0	40	AGAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC1CC1	22147436	BIPLQSUPZWDUMA-WXHSDQCUSA-N	195.350	3.199	0	40	AGAB	
CC1=C[C@H](C)c2ccccc21	59054068	DZTYCPNBSJZKSS-QMMMGPOBSA-N	144.217	3.207	0	40	AGAB	
CSc1ccccc1OC(C)C	95729864	SEDSXGKRHBMRSX-UHFFFAOYSA-N	182.288	3.196	0	40	AGAB	
C[C@H]1C=C[C@@H]2c3ccccc3O[C@@]12C	12654196	GPYVCGFOYDNRIE-NDMJEZRESA-N	186.254	3.127	0	40	AGAB	
CC(C)[C@H](C)N[C@H](C)c1cccs1	20148335	UZIQEUHYLKMDOL-VHSXEESVSA-N	197.347	3.443	0	40	AGAB	
c1ccc2c(N3CCCC3)cccc2c1	21997028	JHHPTRUOSXHCEF-UHFFFAOYSA-N	197.281	3.440	0	40	AGAB	
CC(C)[C@@H]1CC[C@H]2C[C@@H](O)CC[C@@H]2C1	31334913	JBMLIVNFPGPRCB-NDBYEHHHSA-N	196.334	3.220	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(Cl)cc1	37379602	YTJRZRAYRYKPFN-LLVKDONJSA-N	198.693	3.348	0	40	AGAB	
Cc1ccsc1C(=O)CC(C)C	42728533	LDUXCMXNMUWYAO-UHFFFAOYSA-N	182.288	3.285	0	40	AGAB	
ClC1=C[C@@H]2O[C@@H](C1)c1ccccc12	101037976	NNPPALXGPICMTJ-QWRGUYRKSA-N	192.645	3.325	0	40	AGAB	
C[C@H](O)[C@H](C)[C@H](C)[C@H](C)C(C)(C)C	251084366	XEFKRPWKRQTXDA-VLEAKVRGSA-N	186.339	3.322	0	40	AGAB	
CCc1ccc(C(=O)C2CCC2)cc1	19725782	UIUIPEHOFNLPOH-UHFFFAOYSA-N	188.270	3.232	0	40	AGAB	
CC(C)CN[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101548934	BBALRECCICDEIW-CYDGBPFRSA-N	195.350	3.057	0	40	AGAB	
c1onc2c1C1C[C@@H]3CC2C[C@@H](C1)C3	104209226	QMVUIWCBXDLNMD-LGUIWLBCSA-N	189.258	3.066	0	40	AGAB	
CC(C)(C)[C@H](O)c1ccccc1Cl	1711248	SLMVMIYHMKFKFE-SNVBAGLBSA-N	198.693	3.420	0	40	AGAB	
O=Cc1ccccc1Nc1ccccc1	38541150	AZBHVSHRTSHTKQ-UHFFFAOYSA-N	197.237	3.243	0	40	AGAB	
c1ccc2nc(C3CC3)ccc2c1	39189446	MKEUDOGZIJGFJP-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
Cc1cc(-c2ccc(C)s2)no1	64220163	JDHPIJNCCAVYSJ-UHFFFAOYSA-N	179.244	3.020	0	40	AGAB	
FC(F)(c1ccccc1)C1CC1	77011915	IODBYEJURXZPLZ-UHFFFAOYSA-N	168.186	3.188	0	40	AGAB	
CC(C)N[C@H]1C[C@H](C)CC[C@H]1C(C)C	19880424	CVSPPCVCFBKWLC-AGIUHOORSA-N	197.366	3.445	0	40	AGAB	
O=Cc1ccc2ccccc2c1Cl	21987193	DUKJZYZDOKKAMU-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CC/C(C)=C(/C)CC	83310042	XTUXVDJHGIEBAA-FPLPWBNLSA-N	112.216	3.143	0	40	AGAB	
CC(C)[C@@]12CC[C@@](C)([C@H](N)C1)C2(C)C	575421961	DGWCTQCKISDHQS-KGYLQXTDSA-N	195.350	3.186	0	40	AGAB	
CC[C@H](C)Cc1ccccc1	2170155	IFDLFCDWOFLKEB-JTQLQIEISA-N	148.249	3.275	0	40	AGAB	
CC(C)CN[C@@H](C)c1cccs1	19883056	LXXACHHVHXASSC-VIFPVBQESA-N	183.320	3.055	0	40	AGAB	
CCCCC(=O)c1cc(F)cc(F)c1	53779381	KXRJCDNHYOROEN-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
FC(F)(F)c1ccc2ccncc2c1	95775342	VPKJYDOBSUBBPZ-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	
Cc1cc(=S)[nH]c2ccccc12	126110	OJOPTXKXKPMMGC-UHFFFAOYSA-N	175.256	3.206	0	40	AGAB	in-vitro
CC(C)=CCNc1ccccc1	1632756	KTOUJJBMKPFUNA-UHFFFAOYSA-N	161.248	3.065	0	40	AGAB	
CC(C)CCNc1ccccc1F	19944262	KEUYSFXRBLWDKT-UHFFFAOYSA-N	181.254	3.284	0	40	AGAB	
CCCCCNCc1cc(C)oc1C	85396381	WPXBTCNDTYUBCI-UHFFFAOYSA-N	195.306	3.176	0	40	AGAB	
Clc1ccc(C2CC2)c(Cl)n1	91363901	LAZLCDLJSWZTPE-UHFFFAOYSA-N	188.057	3.266	0	40	AGAB	
C[C@H]1CCCc2cc(C=O)sc21	96510413	MYSYBLFORNAPDX-ZETCQYMHSA-N	180.272	3.000	0	40	AGAB	
CCCCCCN[C@H]1C[C@H]2CC[C@H]1C2	101617061	LDPAISNQDGEDKK-AVGNSLFASA-N	195.350	3.345	0	40	AGAB	
Fc1ccc(NCc2ccco2)cc1	19942003	ROZOFHGATNCKQS-UHFFFAOYSA-N	191.205	3.031	0	40	AGAB	in-vitro
CCc1ccc(CC)c([C@@H](N)CC)c1	36720616	LPSJBYPKKGRVNB-ZDUSSCGKSA-N	191.318	3.221	0	40	AGAB	
CCOC(=O)CC1CCC(CC)CC1	95917640	WJHKICMKTIHIDG-UHFFFAOYSA-N	198.306	3.156	0	40	AGAB	
Cc1ccc2cnccc2c1Cl	104470596	CXPQPBGOKBRFJD-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
Cc1cc2ncccc2cc1Cl	2583530	NIRLXILGYDMNCN-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	in-vitro
C[C@@H]1CC[C@H]2Nc3ccccc3[C@@H]2C1	4366102	SODRAWBDYLZLOQ-SUZMYJTESA-N	187.286	3.384	0	40	AGAB	
CCCCC[C@@H](CC)C(C)=O	38004214	FFUFHZPYQXQPTO-SNVBAGLBSA-N	156.269	3.182	0	40	AGAB	
Fc1ccccc1NCC1CCC1	83838293	KLDVPRSWJJUQMF-UHFFFAOYSA-N	179.238	3.038	0	40	AGAB	
CCc1ccc2onc(Cl)c2c1	1857794653	FYCJICIHALEJAD-UHFFFAOYSA-N	181.622	3.044	0	40	AGAB	
Oc1cccc2oc3ccccc3c12	3897058	BIFIUYPXCGSSAG-UHFFFAOYSA-N	184.194	3.292	0	40	AGAB	in-vitro
COc1ccc(C(C)(C)C)c(C)c1	6070066	ZNQXIHJPCUGNJF-UHFFFAOYSA-N	178.275	3.301	0	40	AGAB	
CCCCCCC1O[C@@H](C)[C@@H](C)O1	18145794	MTNLKAOONWIMIT-ZACCUICWSA-N	186.295	3.107	0	40	AGAB	endogenous,in-man
CN[C@@H](c1ccccc1Cl)C(C)C	38078586	MXYPWJQFOPTFPV-LLVKDONJSA-N	197.709	3.257	0	40	AGAB	in-vitro
Cc1ccc(CC(F)(F)F)cc1F	66329436	GGOOILQVTQZFDA-UHFFFAOYSA-N	192.155	3.239	0	40	AGAB	
Sc1nc(C2CCCCC2)cs1	70598278	HBTSHIJCNGWNEF-UHFFFAOYSA-N	199.344	3.480	0	40	AGAB	
Cc1ccc(C(=O)C(C)C)c(Cl)c1	143973783	MZHXZKGXFQHRBI-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CSc1ccccc1C(F)F	575629324	QFUVSWYTQPUXFA-UHFFFAOYSA-N	174.215	3.346	0	40	AGAB	
Cc1ccc(C)n1CCC(C)C	6051847	JNEXBMQSIRLCSG-UHFFFAOYSA-N	165.280	3.151	0	40	AGAB	
CCCN[C@@H](C)c1cccc(Cl)c1	19807428	CNJIXGBJEBBEOJ-VIFPVBQESA-N	197.709	3.401	0	40	AGAB	
CCSc1ccc(C)cc1C	34120173	CTNOKGFKOAQIFI-UHFFFAOYSA-N	166.289	3.415	0	40	AGAB	
CCc1ccc([C@@](C)(O)C(C)C)cc1	50014055	ZMNCFVKHYIJFPY-ZDUSSCGKSA-N	192.302	3.113	0	40	AGAB	
C=C(F)c1ccc(Cl)cc1	72265667	SJJVIQZHFQECLL-UHFFFAOYSA-N	156.587	3.280	0	40	AGAB	in-vitro
CCCc1ccc(C=O)n1[C@@H](C)CC	226025804	ZBYUIZBVLYDNCO-JTQLQIEISA-N	193.290	3.224	0	40	AGAB	
CC(C)(C)CC(N)CC(C)(C)C	1680010	JLWNQTVWVMNRAM-UHFFFAOYSA-N	171.328	3.186	0	40	AGAB	
CC(C)(C)c1ccc(C(C)(C)O)cc1	1712092	NZOYROYEQWWFIB-UHFFFAOYSA-N	192.302	3.212	0	40	AGAB	
COc1ccc(-c2ccc(C)cc2)cn1	6814382	BHZSRBCYDWWXKS-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	
CC1=C(/C=C\C(=O)O)C(C)(C)CCC1	7996499	RCVGWZAQWMJQHG-SREVYHEPSA-N	194.274	3.154	0	40	AGAB	in-vitro
CCCCC(=O)c1ccc(C)s1	36942612	ABKCKGUVEQJKGW-UHFFFAOYSA-N	182.288	3.429	0	40	AGAB	
Cc1ccc(CNC(C)(C)C)cc1F	37927170	JPWZBKOYAQLVRG-UHFFFAOYSA-N	195.281	3.022	0	40	AGAB	
CC(C)c1ccccc1[C@@H]1CCCN1	40442598	BOHFZXYLEIZSCX-ZDUSSCGKSA-N	189.302	3.235	0	40	AGAB	
CC1=CCC[C@@H]1[C@H]1C=CCC1	1767963	IORTWXYCOPPNIZ-QWRGUYRKSA-N	148.249	3.309	0	40	AGAB	
Cc1cccc([C@H](O)c2ccccc2)c1	3847800	OIBXYJGRPCDUBE-CQSZACIVSA-N	198.265	3.077	0	40	AGAB	
CCC[C@@H](C)Oc1ccc(C)cc1N	8702577	NHUVMDORABKZMC-SNVBAGLBSA-N	193.290	3.145	0	40	AGAB	
CC(C)[C@@H](C)Nc1cc(F)ccc1F	19907854	PNLQMJFNITVXCI-MRVPVSSYSA-N	199.244	3.421	0	40	AGAB	
CNCC[C@H](C)c1ccccc1Cl	41209279	VOLNOEUIPUKIAJ-VIFPVBQESA-N	197.709	3.053	0	40	AGAB	
CCO[C@H](c1ccc(N)cc1)C(C)C	72220304	LPXCUMHPTKGWBO-LBPRGKRZSA-N	193.290	3.002	0	40	AGAB	
CCCCCNCc1cccs1	7261359	DQIIIKMBZDTZJU-UHFFFAOYSA-N	183.320	3.028	0	40	AGAB	
CC(C)C[C@@H](C)Cc1ccncc1	13208934	DFUPBDMTOFSPOY-LLVKDONJSA-N	177.291	3.306	0	40	AGAB	
CCCC(=O)c1cc(Cl)ccc1O	41209587	FRMGZNAZYJCRPV-UHFFFAOYSA-N	198.649	3.028	0	40	AGAB	
CSc1ccc(Cl)c(F)c1	95729828	GCUYUCRKKIWERP-UHFFFAOYSA-N	176.643	3.201	0	40	AGAB	
CCO[C@H](C)[C@H]1[C@H]2CCC[C@@H](C)[C@@H]21	104152334	HTNDOHGCJIWELO-GCHJQGSQSA-N	182.307	3.094	0	40	AGAB	
Fc1ccc(-c2ccc[nH]2)c(Cl)c1	953062999	CPIAJPMZGGUPMM-UHFFFAOYSA-N	195.624	3.474	0	40	AGAB	
O=C1SC[C@H](c2ccccc2)S1	328117	UGBZULJIBDUPFO-MRVPVSSYSA-N	196.296	3.328	0	40	AGAB	
CC(C)(C)O[C@H]1C[C@@]12CCC21CC1	1277755	PGOXPKLOUVIZRN-CABZTGNLSA-N	180.291	3.134	0	40	AGAB	
CCC[C@@H](N)c1cccc(Cl)c1	37466231	LYKCBNQUAIZXRL-SNVBAGLBSA-N	183.682	3.140	0	40	AGAB	
C1CCC2(CC1)C[C@H]1CCCC[C@@H]1N2	40449214	DTFFTLWVGDLLNN-NEPJUHHUSA-N	193.334	3.241	0	40	AGAB	
Cc1ccccc1NCC(C)(C)C	41051143	HWJVXLISVLDQNV-UHFFFAOYSA-N	177.291	3.453	0	40	AGAB	
OC1(c2cccc(Cl)c2)CCCC1	44568257	QTXPZSRXADHECA-UHFFFAOYSA-N	196.677	3.102	0	40	AGAB	
FC(F)c1cnc2ccccc2c1	77011934	XDHSYBXDQCXLPM-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	in-vitro
CCC(CC)CNCC(CC)CC	32136663	GMNWTLFWRGGMHW-UHFFFAOYSA-N	185.355	3.448	0	40	AGAB	in-vitro
COc1cccc(C(F)(F)F)c1C	38529681	BQCODZWYEJGCPT-UHFFFAOYSA-N	190.164	3.022	0	40	AGAB	
CC/C=C\CC[C@H]1CCCC1=O	44710089	RCJIQNYPBKOVOC-XOULXFPDSA-N	166.264	3.102	0	40	AGAB	
C[C@H]1C=CCCCCC1	83332573	VGMAAJKEQOXIML-VIFPVBQESA-N	124.227	3.143	0	40	AGAB	
CC[C@H](O)c1cccc(Cl)c1C	95729392	IGLWVDUMOOXROV-JTQLQIEISA-N	184.666	3.092	0	40	AGAB	
ClC1=C[C@@H]2[C@@H]3C=C[C@@H](C=C/C=C/3)[C@@H]12	104279570	GQWKGKPBZQJYJG-AIOWMUHASA-N	190.673	3.283	0	40	AGAB	
Cc1ccc(F)c(C(F)F)c1	112731889	ZQTWRUDZIRSXHY-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	
Cc1cccc(NC(C)C)c1C	19772370	IUEHLAXLHVYGLI-UHFFFAOYSA-N	163.264	3.124	0	40	AGAB	
Cc1ccc(F)cc1NC1CCCC1	19953192	OLKHNWGAOUZOAQ-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
CCSc1ccc(C)s1	34139941	BUFLJDKWHBHRHQ-UHFFFAOYSA-N	158.291	3.169	0	40	AGAB	
Cc1ccc(-c2cc(C)n(C)c2)s1	64219848	VQBRAQQZTRVVHN-UHFFFAOYSA-N	191.299	3.370	0	40	AGAB	
CC[C@H](C)n1cccc(C=O)c1=S	332229	CUGRTMPRQOQUAR-QMMMGPOBSA-N	195.287	3.001	0	40	AGAB	
CCC/C=C(\C)CC	2564078	AAUHUDBDDBJONC-BQYQJAHWSA-N	112.216	3.143	0	40	AGAB	in-vitro
CC(C)N[C@H]1C[C@@H](C)CC(C)(C)C1	19880980	MKNPKGZWOKLMOF-MNOVXSKESA-N	183.339	3.199	0	40	AGAB	
CC[C@H](C)CNc1cccc(F)c1	22154034	XEUGFHWEUWBVHS-VIFPVBQESA-N	181.254	3.284	0	40	AGAB	
C1=Cc2ccc3ccccc3c2OC1	39207855	VCDAWCBLCCVSKE-UHFFFAOYSA-N	182.222	3.245	0	40	AGAB	
CCCc1nc2ccccc2s1	39222229	ZVTBXGSHAYDNOP-UHFFFAOYSA-N	177.272	3.249	0	40	AGAB	
Cc1ccc(CCC(F)(F)F)cc1	66330511	ALHJMSLGDLXEPG-UHFFFAOYSA-N	188.192	3.490	0	40	AGAB	
NCc1ccc2oc3ccccc3c2c1	69803397	FSYOVMXQRWIDBE-UHFFFAOYSA-N	197.237	3.045	0	40	AGAB	
FC(F)c1ccc2ccccc2n1	77011925	ZPSLQVUFNFDCGA-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	
CC(C)c1c[nH]c2ccc(F)cc12	88190033	MELLDZVRZCCLAG-UHFFFAOYSA-N	177.222	3.430	0	40	AGAB	
Cc1c(F)cccc1-c1ccc[nH]1	953064825	FMHOXKHXQHLFGW-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
CCCOc1cc(C)c(Cl)cc1N	71454707	IUVYNQCVKLXSFH-UHFFFAOYSA-N	199.681	3.019	0	40	AGAB	
CCCC[Si](C)(C)C	195762982	LYVYUAHSSSHKHC-UHFFFAOYSA-N	130.307	3.125	0	40	AGAB	
Cc1c(F)cccc1C1CC1	1250032320	KNLQHTPHRASBQG-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
F/C(Cl)=C(\Cl)C(F)(F)F	2525256	BJDGSGIFQVXSGD-UPHRSURJSA-N	182.931	3.165	0	40	AGAB	in-vitro
C[C@H](O)c1ccc(C(C)(C)C)cc1	1510336	KEJQAXFZHFUFBI-VIFPVBQESA-N	178.275	3.037	0	40	AGAB	in-vitro
CC[C@H](C)OCc1ccccc1	2045260	LCQVWUUQYVVDLN-JTQLQIEISA-N	164.248	3.002	0	40	AGAB	
CC(C)CCN[C@H]1CCC[C@H](C)C1	19911862	VNBKSAJLVJHSLL-RYUDHWBXSA-N	183.339	3.201	0	40	AGAB	
Cc1cc(C)cc(CNCC(C)C)c1	37855297	XWJNQGSCLUFHTL-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	
Cc1cccc([C@H]2CCCCN2)c1C	41204879	QFINNNRDSLWINE-CYBMUJFWSA-N	189.302	3.118	0	40	AGAB	in-vitro
CCNc1ccc2c3c(cccc13)CC2	83230289	ANHJFFDMDGBFAE-UHFFFAOYSA-N	197.281	3.370	0	40	AGAB	
CC(C)CCNCCCC1CCC1	96528610	ATZHWBIEUWQWHE-UHFFFAOYSA-N	183.339	3.202	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]1[C@@H]1[C@H]3C[C@H]3[C@@H]2C12CC2	100057614	FAKMKFOVSMUNOO-WTHWOGDNSA-N	198.309	3.245	0	40	AGAB	
CC(C)CN[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101548940	BBALRECCICDEIW-MROQNXINSA-N	195.350	3.057	0	40	AGAB	
CC(=O)CC12CC3CC(CC(C3)C1)C2	3885119	AIDPAFBRBBMNEH-UHFFFAOYSA-N	192.302	3.182	0	40	AGAB	in-vitro
Cc1nc2ccc(C)c(C)c2s1	30955053	DMCZLQTVFCYWDC-UHFFFAOYSA-N	177.272	3.222	0	40	AGAB	
CC(C)(C)OC(=O)CC1CCCCC1	82671061	YUVKTUCPWGPBLJ-UHFFFAOYSA-N	198.306	3.299	0	40	AGAB	
CC(C)c1ccc(Cl)c(O)c1	95710433	QUTROBFCLJOSIP-UHFFFAOYSA-N	170.639	3.169	0	40	AGAB	
Cc1nsc2ccc(Cl)cc12	339079	GCERLHGSIDVQQQ-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	
Cc1c[nH]c2cc(Cl)c(F)cc12	2539044	CURQWZKBAVHJPH-UHFFFAOYSA-N	183.613	3.269	0	40	AGAB	
C[C@H]1CCC[C@@H](NC2CCCCC2)C1	19878895	VZMMRZKEPUBVML-WCQYABFASA-N	195.350	3.487	0	40	AGAB	
CC(C)[C@H]1CC[C@@H]2C[C@@H](O)CC[C@@H]2C1	31334908	JBMLIVNFPGPRCB-LOWDOPEQSA-N	196.334	3.220	0	40	AGAB	
CN[C@H]1CCCC[C@H]1C1CCCCC1	35014556	ZCJLHKBUYNPWLZ-STQMWFEESA-N	195.350	3.345	0	40	AGAB	
CC/C(C)=C\c1ccccc1	83312332	OQYUFQVPURDFKC-KTKRTIGZSA-N	146.233	3.500	0	40	AGAB	
CC1(C)C2=CCCC[C@]2(C)CC[C@@H]1O	1715889	YZJHXJBUXWOQSC-WCQYABFASA-N	194.318	3.284	0	40	AGAB	
Cc1ccccc1C1(N)CCCCC1	28966177	VVHIUCXGHNKGMW-UHFFFAOYSA-N	189.302	3.113	0	40	AGAB	
Fc1ccc(COC2CCC2)c(F)c1	1888869535	OPFUJQZCALRYKX-UHFFFAOYSA-N	198.212	3.034	0	40	AGAB	
C[C@@H](c1ccccc1)C1CC1	2031991	KUHQBDZCHXKNLN-VIFPVBQESA-N	146.233	3.200	0	40	AGAB	
CCCCC[C@@](C)(CC)C(=O)O	34369557	KTCIQOVSDDBEIG-SNVBAGLBSA-N	172.268	3.068	0	40	AGAB	in-vitro
Fc1ccccc1SC(F)(F)F	47843996	TVPLRFBCAFOFTM-UHFFFAOYSA-N	196.168	3.438	0	40	AGAB	in-vitro
COc1cc(C2CC2)ccc1Cl	67802444	SHXMMZUJIFUNFR-UHFFFAOYSA-N	182.650	3.226	0	40	AGAB	
CC(C)CCN1Cc2ccccc2C1	1279161	AAZVPMBRWXXXRV-UHFFFAOYSA-N	189.302	3.048	0	40	AGAB	
Cc1cc(Cl)c(C(C)C)cc1N	1517789	ACKCQKHCODMOQM-UHFFFAOYSA-N	183.682	3.354	0	40	AGAB	
CCCCN[C@@H](C)c1cccs1	19906994	MNKPLGVKYGFNOG-VIFPVBQESA-N	183.320	3.199	0	40	AGAB	
CCC[C@H](C)CNc1cnccc1C	70958214	JHNSKSCUARNPRI-JTQLQIEISA-N	192.306	3.238	0	40	AGAB	
Cc1ccc(Cl)c([C@H]2CCCN2)c1	72201718	JPODNSQCQXXELK-LLVKDONJSA-N	195.693	3.073	0	40	AGAB	
Cc1ccc(C)c(OC(F)(F)F)c1	95215530	NHADAKHFDBNYAU-UHFFFAOYSA-N	190.164	3.202	0	40	AGAB	
CC(C)COc1ccccc1S	95730525	LLFPQUFPCRTVAJ-UHFFFAOYSA-N	182.288	3.010	0	40	AGAB	
C1=C\CCCC/C=C/CC/1	104080823	RDAFFINKUCJOJK-UYIJSCIWSA-N	136.238	3.453	0	40	AGAB	
CCN(CC)C/C=C/c1ccccc1	4689000	PPMXDDJEXJDFMT-DHZHZOJOSA-N	189.302	3.042	0	40	AGAB	
Cc1ccnc(-c2ccccc2C)c1	21994560	DECZVBVDSWDZBN-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
Cc1coc2ccc(Cl)cc12	34545736	GBSSYXMLLXIOCV-UHFFFAOYSA-N	166.607	3.395	0	40	AGAB	
CC(C)[C@@](C)(O)c1ccc(Cl)cc1	37379590	SOQHNSBWDJXLCH-LLVKDONJSA-N	198.693	3.204	0	40	AGAB	
CCC(O)(CC)c1cc(F)ccc1C	55191933	YKWHDTDMLKZBRX-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
c1ccc2[s+]cccc2c1	5084543	NASMJMJQAAQVHI-UHFFFAOYSA-N	147.222	3.182	0	40	AGAB	
Cc1cc(F)ccc1C(=O)C1CCC1	83120224	APLOQDYJCGAQMO-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
Clc1ccnc(-c2ccsc2)c1	98175353	BGSBKPWSGNHTEJ-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
C1=C[C@H]2[C@H]3C=C[C@H](CC3)[C@@H]2CC1	104146311	OPOFYMSEXICFOW-USZNOCQGSA-N	160.260	3.165	0	40	AGAB	
Cc1ccccc1[C@@H](C)NC(C)C	19880768	URFYVFSOFRRDKZ-LLVKDONJSA-N	177.291	3.054	0	40	AGAB	
CCC[C@@H](O)Cc1cccc(Cl)c1	37464589	XEMKMYUNZPFWDW-LLVKDONJSA-N	198.693	3.044	0	40	AGAB	
O[C@@H](c1ccccc1F)C1CCCC1	41206656	YXIQDYLBWMFOBC-GFCCVEGCSA-N	194.249	3.049	0	40	AGAB	
Cc1cc(C)c(C(=O)C(C)C)cc1C	71500798	DSYALMBGIDLGHF-UHFFFAOYSA-N	190.286	3.451	0	40	AGAB	
CC(C)c1csc(C(C)C)n1	95093902	WYZYZIGWXOYISR-UHFFFAOYSA-N	169.293	3.390	0	40	AGAB	
CCCC(=O)Oc1ccc(C)cc1C	362387	PKFKXJAEUZXNPL-UHFFFAOYSA-N	192.258	3.009	0	40	AGAB	
CCC(C(C)C)C(C)C	1713448	VLHAGZNBWKUMRW-UHFFFAOYSA-N	128.259	3.325	0	40	AGAB	
CC(C)N[C@H](C)c1ccc(F)cc1F	19880826	YHISYOBHGSQUQS-MRVPVSSYSA-N	199.244	3.024	0	40	AGAB	
CCCCCCN1CCCCC1	32157432	BBYSGWAYRRMWOW-UHFFFAOYSA-N	169.312	3.053	0	40	AGAB	
Cc1cc(C)c2c(c1C)OC(C)(C)C2	36404666	YTVLAWLRJVKWCF-UHFFFAOYSA-N	190.286	3.325	0	40	AGAB	
C[C@H]1C[C@H](C)c2ccccc21	1680793	IIJUYSSJMAITHJ-IUCAKERBSA-N	146.233	3.297	0	40	AGAB	
CC(C)[C@H](O)c1ccc(Cl)cc1	3635893	IUDYYMMLSPXXSL-JTQLQIEISA-N	184.666	3.029	0	40	AGAB	
CCCCCC[C@@H](O)[C@H](C)CC	5225204	SBMFCRFCWMMVQC-GHMZBOCLSA-N	172.312	3.364	0	40	AGAB	
CC[C@H](C)Nc1ccc(F)cc1	19942470	GRFYYFQPCIDRPU-QMMMGPOBSA-N	167.227	3.036	0	40	AGAB	
O=C1c2ccccc2[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1	34549904	AAYGMVIISWIUBV-PSJXJDHFSA-N	198.265	3.013	0	40	AGAB	
CCOC(=O)C(C)(C)CCC(C)C	43503522	NXJWKKCLYDCVTM-UHFFFAOYSA-N	186.295	3.012	0	40	AGAB	
CCc1ccc(C(C)(F)F)cc1	72265639	KDTZPDYGNIXVBV-UHFFFAOYSA-N	170.202	3.361	0	40	AGAB	
CC[C@@H](O)c1ccc(C(C)C)cc1	2003150	NUNYALSGVAYXDW-GFCCVEGCSA-N	178.275	3.253	0	40	AGAB	
Oc1cccc(O)c1C1CCCCC1	34216283	BRSSKYAQQBLTHL-UHFFFAOYSA-N	192.258	3.146	0	40	AGAB	
CCC[C@@H](CC1CCCC1)C(=O)O	48733242	LNJSYAKSDAYQAX-JTQLQIEISA-N	184.279	3.068	0	40	AGAB	in-vitro
CC[C@@](C)(O)c1ccc(Cl)cc1C	95739102	QEZFSNLHKVSFIM-LLVKDONJSA-N	198.693	3.266	0	40	AGAB	
CC(C)(Br)c1ccccc1	100768972	WSFSJXBURLJOFD-UHFFFAOYSA-N	199.091	3.317	0	40	AGAB	
CC(C)(C)CC(=O)c1ccccc1	2514131	RAGQNMUFPJIWQE-UHFFFAOYSA-N	176.259	3.306	0	40	AGAB	in-vitro
C[C@H]1CC(=O)c2ccccc2[C@@H]1C	4409319	FKYUFNAINXVQNS-DTWKUNHWSA-N	174.243	3.013	0	40	AGAB	
CC[C@@H](C)Nc1cccc(F)c1	19772290	KMZTXYOXVBVMJN-MRVPVSSYSA-N	167.227	3.036	0	40	AGAB	
CC(C)[C@H](NC1CC1)c1ccccc1	37183848	JEKMUCRIIVILOB-ZDUSSCGKSA-N	189.302	3.136	0	40	AGAB	
CC[C@@H](Cl)C(=O)c1cccc(C)c1	115057268	QMNFDPXUSYCVIQ-SNVBAGLBSA-N	196.677	3.195	0	40	AGAB	
O=C1c2cscc2-c2sccc21	139363013	AJHRFWNDPKENDQ-UHFFFAOYSA-N	192.264	3.021	0	40	AGAB	
CCCCNc1ccn([C@@H](C)CC)n1	256053626	SEEGEDWAZGHGMD-JTQLQIEISA-N	195.310	3.066	0	40	AGAB	
Cc1ccc(-c2ccnc(F)c2)cc1	953048713	GWJPDSBDSHIFSE-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
Cc1cc(C)c2ccc(O)cc2[o+]1	390950	GCRCLVFZNTXKDW-UHFFFAOYSA-O	175.207	3.036	0	40	AGAB	
CCOc1ccc(C)cc1SC	95731978	FDPRVMGOBMRGMS-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
Nc1cc(-c2cccc(F)c2)cs1	144695507	LPUANRGHDPYEIV-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
Cc1ccc(NC(C)C)cc1C	19772181	OQAIEKNGRUJACL-UHFFFAOYSA-N	163.264	3.124	0	40	AGAB	
C[C@@H](NC1CC1)c1ccc(Cl)cc1	22168674	UEEBYZBIAVGRDU-MRVPVSSYSA-N	195.693	3.153	0	40	AGAB	
CC[C@@H](C)NCc1cc(C)cc(C)c1	37978531	DQNUILFOWGCDER-GFCCVEGCSA-N	191.318	3.192	0	40	AGAB	
O=C(O)c1cc(C2CCCC2)cs1	40449062	BGTLLBGWHGRDLD-UHFFFAOYSA-N	196.271	3.104	0	40	AGAB	
CC(C)(C)c1csc(C2CC2)n1	95093901	SKIRUDVVJYJOCM-UHFFFAOYSA-N	181.304	3.318	0	40	AGAB	
CCCCOCc1ccc(S)cc1	95738760	FMXHGFLWQDLVAE-UHFFFAOYSA-N	196.315	3.292	0	40	AGAB	
CC[C@@H](C)OCc1cccc(S)c1	95738777	CMAMTEOOLDCPEY-SECBINFHSA-N	196.315	3.290	0	40	AGAB	
C1C[C@H]2C3CCC(CC3)[C@@H]2C1	104925192	QQFHDKGHMOYHPI-TVUZUIDESA-N	150.265	3.223	0	40	AGAB	
CC[C@H]1CC[C@@H](C(C)(C)C)C(=O)C1	1577460	OXFISSFLBMTDBI-VHSXEESVSA-N	182.307	3.428	0	40	AGAB	
CC[C@@H](C)CNc1ccc(C)cc1	21519218	QZZIFPBHVUNAQI-SNVBAGLBSA-N	177.291	3.453	0	40	AGAB	
Cc1cccc(C)c1-c1ccc[nH]1	238515517	YSZCUCBHKQJRHK-UHFFFAOYSA-N	171.243	3.299	0	40	AGAB	
CCC[C@H](CC1CCCC1)C(=O)O	48733245	LNJSYAKSDAYQAX-SNVBAGLBSA-N	184.279	3.068	0	40	AGAB	in-vitro
CCCOc1c(C)cc(S)cc1C	95731706	QVGCKLUZDVVBPT-UHFFFAOYSA-N	196.315	3.381	0	40	AGAB	
c1cc2cc(C3CC3)ccc2o1	238096894	DVYVMFXFJFRZDB-UHFFFAOYSA-N	158.200	3.310	0	40	AGAB	
CCC(C)(C)C(C)(C)C	1699433	QUKOJKFJIHSBKV-UHFFFAOYSA-N	128.259	3.469	0	40	AGAB	
CCCC[C@H](CC)C[C@H](O)CC	5225306	DWMKGYOHPSYFCS-WDEREUQCSA-N	172.312	3.364	0	40	AGAB	
COc1ccc(N[C@H](C)C(C)C)cc1	19964793	DCTBFCRADOZWBX-SNVBAGLBSA-N	193.290	3.152	0	40	AGAB	
CCCc1cc2ccccc2cc1O	33505950	BFOZQFTXJVIQFU-UHFFFAOYSA-N	186.254	3.498	0	40	AGAB	
O=C(O)c1ccc(C2CCCC2)s1	54077849	MVXKMCSYTLHLEY-UHFFFAOYSA-N	196.271	3.104	0	40	AGAB	
CCC[C@@H](OCC)c1cccc(N)c1	72210086	TYOWOQHBHORLOZ-GFCCVEGCSA-N	193.290	3.147	0	40	AGAB	
NCc1cc2cc(Cl)ccc2s1	82910961	GUPZZKIJEGTOAE-UHFFFAOYSA-N	197.690	3.013	0	40	AGAB	
Cc1ccc2cccc(C)c2c1C=O	230487045	OXNAVWZUBYCNGU-UHFFFAOYSA-N	184.238	3.269	0	40	AGAB	
N[C@H](c1ccc(Cl)cc1)C1CCC1	36960423	GISAYPKELLUGOE-NSHDSACASA-N	195.693	3.140	0	40	AGAB	in-vitro
O=C1CCC(c2ccc(F)cc2)CC1	39309507	KSQIGHIYGAPXCW-UHFFFAOYSA-N	192.233	3.052	0	40	AGAB	in-vitro
CCCN[C@H](CCC)[C@H](C)CC	82562571	PKKACNYNMGLGSE-GHMZBOCLSA-N	171.328	3.201	0	40	AGAB	
CCCC[C@@H](CC)C(=O)OC(C)C	2575089	KWJPCZGVGLPKMD-SNVBAGLBSA-N	186.295	3.154	0	40	AGAB	
C/C=C/[C@H]1OC[C@@H](CC)[C@H](CCC)O1	4410324	ZBUDOBDQRRGWFF-DFEWISFVSA-N	198.306	3.130	0	40	AGAB	
CC[C@H](C)CNc1c(F)cccc1F	20476027	PAFYKCYLXBJKNF-QMMMGPOBSA-N	199.244	3.423	0	40	AGAB	
Cc1ccc(F)cc1C(=O)C1CCC1	83120264	DSORBHJNBCELGJ-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
CSc1cc(F)cc(Cl)c1	90413170	SKGMMAGHGPUATF-UHFFFAOYSA-N	176.643	3.201	0	40	AGAB	
Cc1cc(C)cc(NC(C)C)c1	19772352	YJJBVFMQPRKIQJ-UHFFFAOYSA-N	163.264	3.124	0	40	AGAB	
CCCCN[C@@H](C)c1ccccc1C	19907059	IUBIYHQARZNQDS-LBPRGKRZSA-N	191.318	3.446	0	40	AGAB	
CCC[C@](C)(O)c1ccc(C)cc1	37379226	HSWRVKJCLLFPSH-LBPRGKRZSA-N	178.275	3.003	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@@H]2C12CC2	169683791	FAKMKFOVSMUNOO-QYKGAGETSA-N	198.309	3.245	0	40	AGAB	
CC(C)c1ccc([Si](C)(C)C)cc1	195756252	PXFOGPKCOTUXEG-UHFFFAOYSA-N	192.378	3.355	0	40	AGAB	
CC[C@](C)(Cl)CC(C)C	2528223	SYKUKUWLGOVGGT-QMMMGPOBSA-N	148.677	3.440	0	40	AGAB	
C=CCOC[C@@H](CC)CCCC	5951745	KVYWKVSTXPFMNW-NSHDSACASA-N	170.296	3.405	0	40	AGAB	
CC[C@@H](C)NC[C@H](C)c1ccccc1	10474939	WODPNHSKTCJCDH-NWDGAFQWSA-N	191.318	3.178	0	40	AGAB	
CC(=O)O[C@@H]1CCCC[C@H]1CC(C)C	492331	FXRDDHAARFQORE-NWDGAFQWSA-N	198.306	3.154	0	40	AGAB	
Fc1ccccc1NC1CCCC1	19944211	FNUXCYMFOFEOTJ-UHFFFAOYSA-N	179.238	3.180	0	40	AGAB	in-vitro
O=C1c2ccccc2[C@H]2CCCC[C@@H]12	32222876	MOLIPKPQUNOLPS-ZYHUDNBSSA-N	186.254	3.157	0	40	AGAB	
CCCN[C@H](C)c1sccc1C	42730212	CTXSJDCGZOPVBO-SECBINFHSA-N	183.320	3.117	0	40	AGAB	
[C-]#[N+]c1ccccc1OC(F)(F)F	104395099	VLOSXHPDAWHHJN-UHFFFAOYSA-N	187.120	3.136	0	40	AGAB	
FC(F)=C[C@@H]1C[C@@H]2CC[C@@H]1C2	169618217	KLUUNJKFMSNFBP-PRJMDXOYSA-N	158.191	3.203	0	40	AGAB	
CC[C@@H](C)C(=O)c1cccc(F)c1C	306998446	BQJIDLCKVGVGTD-MRVPVSSYSA-N	194.249	3.363	0	40	AGAB	
CC(C)CCC(O)(C(C)C)C(C)C	1587731	DRTQXRIAUVRHPN-UHFFFAOYSA-N	186.339	3.466	0	40	AGAB	
Cc1cccn1[C@@H](C)c1ccccc1	1692727	CLZJWJQQDGPSAJ-LBPRGKRZSA-N	185.270	3.406	0	40	AGAB	
CCCC[C@H](CC)C(=O)OC(C)C	5822037	KWJPCZGVGLPKMD-JTQLQIEISA-N	186.295	3.154	0	40	AGAB	
NC1(c2ccc(Cl)cc2)CCCC1	11884028	OABHQEDLKCUSRI-UHFFFAOYSA-N	195.693	3.068	0	40	AGAB	in-vitro
CC(C)c1ccc2c(c1)[C@H](N)CCC2	19727415	OCBDRVCHJOXUIF-CYBMUJFWSA-N	189.302	3.146	0	40	AGAB	
Cc1cc(C)c(-c2ccccc2)[nH]1	32210285	TWPJGSLVOKTKDT-UHFFFAOYSA-N	171.243	3.299	0	40	AGAB	
CCC[C@](C)(O)c1cccc(Cl)c1	37379666	PFTAWUCJQQXEKW-NSHDSACASA-N	198.693	3.348	0	40	AGAB	
Cc1ccc(NCC2CCC2)cc1	38803904	CCZNSWXVWSHGQE-UHFFFAOYSA-N	175.275	3.207	0	40	AGAB	
CCC[C@](C)(O)c1ccc(C)s1	86336413	RZVJGWLABMBGNA-JTQLQIEISA-N	184.304	3.064	0	40	AGAB	
CCCCOCc1ccccc1S	95738758	REVFWMPUMDTRQM-UHFFFAOYSA-N	196.315	3.292	0	40	AGAB	
C/C=C1\[C@H]2CC[C@@H](C2)C1(C)C	100645105	JZWOFBQYGICYBX-HWGDKWFUSA-N	150.265	3.389	0	40	AGAB	
CC1=Nc2ccc(C)cc2C1(C)C	1044419	RQVAPBRSUHSDGP-UHFFFAOYSA-N	173.259	3.379	0	40	AGAB	
Cc1ccc(CN[C@@H](C)C(C)C)cc1	19962516	JBYVPFBRCVSBQX-LBPRGKRZSA-N	191.318	3.129	0	40	AGAB	
CCCCN1CCC[C@H]1c1ccco1	72221553	DZINVESUUDADSZ-NSHDSACASA-N	193.290	3.217	0	40	AGAB	
CC(C)(C)c1ccc([C@H]2CCN2)cc1	72228434	KNBGKSZKUSJNFM-GFCCVEGCSA-N	189.302	3.019	0	40	AGAB	
CCC[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210360	PQKSAERIZYKDEB-OPQQBVKSSA-N	194.318	3.428	0	40	AGAB	
C1=CC2(CC2)[C@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@@H]2C12CC2	169683792	FAKMKFOVSMUNOO-FQIARQCESA-N	198.309	3.245	0	40	AGAB	
CCc1ccc(-c2ncccc2O)cc1	365838	IQDXTRGANWMJDJ-UHFFFAOYSA-N	199.253	3.017	0	40	AGAB	
COC(C)(C)[C@H]1CC=C(C)CC1	1684098	YWJHQHJWHJRTAB-JTQLQIEISA-N	168.280	3.158	0	40	AGAB	
CC/C=C/CCCCCCOC(C)=O	2169910	DEOHUYGDZACDBU-SNAWJCMRSA-N	198.306	3.466	0	40	AGAB	
CC[C@](C)(O)Cc1ccccc1Cl	6002437	OJVMHBZPIKQZMJ-NSHDSACASA-N	198.693	3.044	0	40	AGAB	
CCCc1cc(Cl)nc(CCC)n1	37413257	ZOKNMAFDUFSVPS-UHFFFAOYSA-N	198.697	3.035	0	40	AGAB	
C[C@H]1CC(=O)c2ccc(Cl)cc21	39222167	ZHPCICJTYBOCBJ-LURJTMIESA-N	180.634	3.030	0	40	AGAB	
C[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1(C)C3	103637656	RTPQXHZLCUUIJP-HHHUOAJASA-N	164.292	3.469	0	40	AGAB	
Fc1cccc(Cl)c1-c1ccc[nH]1	953064842	LGYRKULQVZURTP-UHFFFAOYSA-N	195.624	3.474	0	40	AGAB	
CC(C)CC(=O)O[C@H](C)CC(C)C	1596344	NZEOVKAVEXLHRW-SNVBAGLBSA-N	186.295	3.010	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(C)cc1	34976814	GOMJXIORCUVQCB-JTQLQIEISA-N	176.259	3.224	0	40	AGAB	
Br/C=C/Cc1ccccc1	59162151	MWTWAEXAFOVSLO-XBXARRHUSA-N	197.075	3.138	0	40	AGAB	
CCOC(=O)[C@@H](C)CC1CCCCC1	95348029	PNTXMLPUPBGDPT-JTQLQIEISA-N	198.306	3.156	0	40	AGAB	in-vitro
CC[Si]1(CC)CCCC1	195760949	VHAKLPALQIFXQB-UHFFFAOYSA-N	142.318	3.269	0	40	AGAB	
CCCCc1ccc(N(C)C)cc1	1758113	PJCNYQIIQZWBGS-UHFFFAOYSA-N	177.291	3.095	0	40	AGAB	
O=C1[C@H]2CCC[C@@H]1CC1=C2CCCC1	4026027	FTBHJFJPRKLLAX-PWSUYJOCSA-N	190.286	3.246	0	40	AGAB	
CCN1CCCC[C@@H]1c1cccs1	72221650	URTJQUNPZXBLLW-SNVBAGLBSA-N	195.331	3.295	0	40	AGAB	
c1cc(C2CCCC2)cs1	1442956	GUULRYBCZHFAII-UHFFFAOYSA-N	152.262	3.406	0	40	AGAB	
C[C@H]1CC2=C(CCCO2)[C@H](C)C1	1868557	NEBZURVUZFLFCA-RKDXNWHRSA-N	166.264	3.117	0	40	AGAB	
O=C1CCSc2c(Cl)cccc21	20437143	POOZGJPLPGPWGR-UHFFFAOYSA-N	198.674	3.019	0	40	AGAB	in-vitro
C=Cc1ccc2cc(O)ccc2c1	59712941	XVZWMPLMWUJTCE-UHFFFAOYSA-N	170.211	3.188	0	40	AGAB	
CCCSc1ccccc1S	95731462	XWVXQPSFMCSLBL-UHFFFAOYSA-N	184.329	3.477	0	40	AGAB	
CC[C@H](C)NCCCc1ccccc1	20036464	NTMRYTQMJANQIH-LBPRGKRZSA-N	191.318	3.007	0	40	AGAB	
C/C=C\CCCCCCCC(=O)OC	36404849	RHRCWCJKYPOGNT-ARJAWSKDSA-N	198.306	3.466	0	40	AGAB	
Cc1ccc(C2CC2)c(F)c1	218144902	RAMPGRZFWPQIFX-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CSC(=S)O[C@@H](C)CC(C)C	5454619	NYVAOWRDLGNLRW-ZETCQYMHSA-N	192.349	3.086	0	40	AGAB	
CC[C@@H](C)CNc1ccccc1OC	20086891	KSYUOWDKOTYTCC-SNVBAGLBSA-N	193.290	3.153	0	40	AGAB	
Cc1n[nH]c(-c2ccccc2)c1Cl	38855641	JAOMICJGLIWHPJ-UHFFFAOYSA-N	192.649	3.039	0	40	AGAB	
CCC[C@](C)(O)c1sccc1C	69637242	VQXXBBFFQJMHTK-JTQLQIEISA-N	184.304	3.064	0	40	AGAB	
C=C/C=C\C(CC)CC	98175098	VOERFDFQHYMTTG-FPLPWBNLSA-N	124.227	3.165	0	40	AGAB	
CC1=C[C@H]2C[C@H]1[C@@H]1C(C)=CC[C@H]21	100075501	NUAKIPFPYYHNLG-IRCOFANPSA-N	160.260	3.165	0	40	AGAB	
c1cc(C2CC2)c2cccnc2c1	222543418	WNMOBFYNRHLMDO-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
CCCCCC[C@H]1OCC[C@@H](C)O1	1867023	WHAXQUXICKDLJD-MNOVXSKESA-N	186.295	3.108	0	40	AGAB	
CCC(CC)N[C@@H](C)c1ccc(C)o1	19883917	BTTPWUICGPPGKF-JTQLQIEISA-N	195.306	3.427	0	40	AGAB	
FC(F)(F)c1cccc2cnccc12	30714870	BFXXUPORXKYIBL-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	in-vitro
CCCNc1nc2ccccc2s1	2053482	GYOABOCBMBUFQN-UHFFFAOYSA-N	192.287	3.118	0	40	AGAB	
CC[C@@H](C)[C@@H](C)NCc1cccs1	20139598	GEEVXMUBNLQHLD-NXEZZACHSA-N	197.347	3.272	0	40	AGAB	
Oc1ccc(F)cc1C1=CCCC1	62701908	ORPYQMREFQLOKB-UHFFFAOYSA-N	178.206	3.099	0	40	AGAB	
CC(=O)O[C@H]1CCCC[C@H]1CC(C)C	492333	FXRDDHAARFQORE-RYUDHWBXSA-N	198.306	3.154	0	40	AGAB	
CC[P@]1(=O)Nc2ccc(C)cc2N1	5599511	KHLZINBGFFNVST-ZDUSSCGKSA-N	196.190	3.045	0	40	AGAB	
CC(C)c1cc(Cl)nc(C(C)C)n1	36755718	VTBIAIVKOAUJGU-UHFFFAOYSA-N	198.697	3.377	0	40	AGAB	in-vitro
C/C=C/C=C\C=C\CCC	98175096	WYBBYKCZFPSIGZ-AQRWCQNWSA-N	136.238	3.475	0	40	AGAB	
CC1(C)/C(=C\F)[C@H]2CC[C@@H]1C2	100646372	SBJDLGHVDNFUQR-GCICIJSESA-N	154.228	3.296	0	40	AGAB	
Cc1cccc(C)c1C(F)F	112731875	DOQSLWUXTVTARZ-UHFFFAOYSA-N	156.175	3.241	0	40	AGAB	
CCC[C@@H](O)c1ccc(Cl)s1	36156657	WYUHSFBOHFBBJF-ZCFIWIBFSA-N	190.695	3.235	0	40	AGAB	
CCC[C@H](C)C(C)C	71775220	JXPOLSKBTUYKJB-QMMMGPOBSA-N	114.232	3.079	0	40	AGAB	endogenous,in-man
CCc1ccc2oc(C=O)c(C)c2c1	82321154	DOMJUJMVBMAXPG-UHFFFAOYSA-N	188.226	3.116	0	40	AGAB	
Cc1ccc(NCC2CC(C)C2)cc1	85393986	ARMWUIIOZVKJIW-UHFFFAOYSA-N	189.302	3.453	0	40	AGAB	
Cc1ccccc1[C@H](C)NCC(C)C	19883149	ITXYTLKSDOKGEB-LBPRGKRZSA-N	191.318	3.302	0	40	AGAB	in-vitro
C[C@@H](Nc1ccccn1)c1ccccc1	21514587	IWMMJPDCLGWNLZ-LLVKDONJSA-N	198.269	3.255	0	40	AGAB	in-vitro
CC(C)N1CCCC[C@H]1c1ccoc1	72221617	WQUDPBGCJQZTRQ-LBPRGKRZSA-N	193.290	3.215	0	40	AGAB	
Cc1cc(Cl)c2cccnc2c1	85385973	WPCPTXMDVSGAOJ-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
Clc1ccc(NCC2CC2)cc1	8699706	WFMRFDUZTOOYKV-UHFFFAOYSA-N	181.666	3.162	0	40	AGAB	in-vitro
CCc1cccc(NCC(C)C)c1	19962107	ZKNKOYMIMINUBW-UHFFFAOYSA-N	177.291	3.317	0	40	AGAB	
c1ccc2cc(-c3ccno3)ccc2c1	20635389	JDEJLAQAOKHSLP-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	
C[C@H]1CCC[C@H](Nc2ccccn2)C1	37256000	CHVPRQHUZNJCFJ-QWRGUYRKSA-N	190.290	3.072	0	40	AGAB	
CCc1ccc(-c2ccccn2)cc1	88187497	JLUABDWOLIMJBS-UHFFFAOYSA-N	183.254	3.311	0	40	AGAB	
CC[C@]1(O)C[C@@H](C(C)C)CC[C@H]1C	245239157	FYXDEQMOXSLBQT-WOPDTQHZSA-N	184.323	3.220	0	40	AGAB	
Cc1ccc2cccc-2cc1	2557609	ZEQVWDSVAGZQEU-UHFFFAOYSA-N	142.201	3.100	0	40	AGAB	
C[C@H]1CC[C@H]2Nc3ccccc3[C@@H]2C1	4366103	SODRAWBDYLZLOQ-XHVZSJERSA-N	187.286	3.384	0	40	AGAB	
Cc1cc(N)ccc1Oc1ccccc1	14630493	QIELAZSZUTUYSQ-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	
CSc1nccc2c1[C@H]1CC[C@@H]2C1	82049801	ZBXOVOHAUQHUKV-SFYZADRCSA-N	191.299	3.168	0	40	AGAB	
C=Cc1ccc(Cl)cc1F	142749251	NOSDMMUXZFNUPW-UHFFFAOYSA-N	156.587	3.122	0	40	AGAB	
Cc1ccc(Nc2cc(C)ccn2)cc1	169402489	DHJXECYEZFEJBR-UHFFFAOYSA-N	198.269	3.442	0	40	AGAB	
c1sc(C2CC2)nc1C1CCC1	307031044	KAVUCQLSLRILGR-UHFFFAOYSA-N	179.288	3.288	0	40	AGAB	
CCC(CC)NCc1cccc(C)c1	19883743	GKARMHGGIDVOBC-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
CC(C)c1cc(O)cc(C(C)C)c1O	22061023	UFWIJKBKROBWTG-UHFFFAOYSA-N	194.274	3.345	0	40	AGAB	endogenous,world
CC(C)CC1(CC(C)C)CCNC1	64875714	CEKSQLRNPVPVCH-UHFFFAOYSA-N	183.339	3.058	0	40	AGAB	
Cn1ccc2ccc(C(C)(C)C)cc21	145783681	ZZLARBDREDYYAH-UHFFFAOYSA-N	187.286	3.476	0	40	AGAB	
Fc1ccc(COC2CCC2)cc1F	1888868554	DJNZPEALJSSLCS-UHFFFAOYSA-N	198.212	3.034	0	40	AGAB	
CC[C@@H](NCc1cccs1)C(C)C	37231963	VJGBAQPYMGSAPA-LLVKDONJSA-N	197.347	3.272	0	40	AGAB	
Clc1cccnc1C1CCC1	97758338	XCZDYRFNNSWVPT-UHFFFAOYSA-N	167.639	3.003	0	40	AGAB	in-vitro
CCCCC(=O)O[C@H]1CCCC[C@@H]1C	1584033	MIGMVMOWKWRKCV-QWRGUYRKSA-N	198.306	3.299	0	40	AGAB	
Cc1cc(C)c2nc(S)sc2c1	45237211	OZPDQKUEDLFNCO-UHFFFAOYSA-N	195.312	3.202	0	40	AGAB	
Cc1cc(F)cc(C2CC2)c1	1244124980	XCDMWUPLUCNKOA-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CCCCCC[C@H]1OCC[C@H](C)O1	1867025	WHAXQUXICKDLJD-QWRGUYRKSA-N	186.295	3.108	0	40	AGAB	
Clc1ncccc1-c1ccccc1	2598981	GUIPMNNQJZQJFU-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CCCOc1ccccc1C(=O)CC	19438902	LTSBTKIMYXSADZ-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
Cc1c(Cl)ccc(C=O)c1Cl	39213015	JSGYCLCLCVBLLV-UHFFFAOYSA-N	189.041	3.114	0	40	AGAB	
CCc1ccc([C@H]2CCCCCN2)o1	68576067	MBILJSJRGXSZTP-LLVKDONJSA-N	193.290	3.047	0	40	AGAB	in-vitro
CN(CC1CCCC1)C1CCCCC1	1705099	QGPILRUWWXAFKW-UHFFFAOYSA-N	195.350	3.441	0	40	AGAB	
C[C@@H]1C=C[C@@H]2c3ccccc3O[C@]12C	4024318	GPYVCGFOYDNRIE-IRUJWGPZSA-N	186.254	3.127	0	40	AGAB	biogenic
CCCC[C@@H](CC)[C@H]1OCCS1	5328734	VRUHHYYQFYOVJE-ZJUUUORDSA-N	188.336	3.292	0	40	AGAB	
CC/C=C/CC[C@@H]1CCCC1=O	5761906	RCJIQNYPBKOVOC-HMDXOVGESA-N	166.264	3.102	0	40	AGAB	
O=Nc1cc(Cl)c(O)cc1Cl	15085927	NABKZCKJPUHSDL-UHFFFAOYSA-N	192.001	3.097	0	40	AGAB	
c1ccc2c(-n3ccnc3)cccc2c1	32936452	PSZSCCJAIZGKSE-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
C=C/C=C/C=C/c1ccccc1	59301019	PSJMEAWITNYZAF-JAFPNSLJSA-N	156.228	3.442	0	40	AGAB	
CC(=O)c1ccc2cc(F)ccc2c1	108371597	TXXWLEREQYRORU-UHFFFAOYSA-N	188.201	3.182	0	40	AGAB	
CCc1cccc(C(=O)C(C)(C)C)c1	114715076	PPVIHGKVJFPWNO-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	
CCCC1(C)COC2(CCCC2)OC1	1677492	LVDKNGSGGFWIIL-UHFFFAOYSA-N	198.306	3.110	0	40	AGAB	
CC(C)(C)NC/C=C/c1ccccc1	6882465	TYGMNYUTGKBMIC-JXMROGBWSA-N	189.302	3.088	0	40	AGAB	
CC[C@H](C)C(=O)c1cc(F)ccc1F	36940254	SHALVMMHBOJVJR-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
CCCCC(=O)O[C@@H](C)CCCC	2046103	ZTFOJUWOBGLQSG-JTQLQIEISA-N	186.295	3.299	0	40	AGAB	
Cc1ccc([C@H](C)NC(C)C)c(C)c1	19880777	LAKLVUHFOQUNIU-LBPRGKRZSA-N	191.318	3.362	0	40	AGAB	
Nc1ccccc1CCc1ccccc1	1746581	WTPXECNTVYUIGM-UHFFFAOYSA-N	197.281	3.054	0	40	AGAB	in-vitro
CC(C)CCCC(C)C	2039982	KBPCCVWUMVGXGF-UHFFFAOYSA-N	128.259	3.469	0	40	AGAB	
C[C@H]1CC[C@@H]2Nc3ccccc3[C@@H]2C1	4366110	SODRAWBDYLZLOQ-GAFUQQFSSA-N	187.286	3.384	0	40	AGAB	
CC(C)CNc1cccc(Cl)c1	19920319	PTLNIYWECMRGTF-UHFFFAOYSA-N	183.682	3.408	0	40	AGAB	
C[C@H]1Cc2ccc3ccccc3c2C1=O	22113851	WZQMTXDLOOIQDN-VIFPVBQESA-N	196.249	3.215	0	40	AGAB	
Cc1ccc(C(C)(F)F)cc1F	66330540	YHDDLAXSGOTLOO-UHFFFAOYSA-N	174.165	3.246	0	40	AGAB	
Oc1cccc(C2CCCC2)c1	72193163	NZJMQFDGADIRLV-UHFFFAOYSA-N	162.232	3.050	0	40	AGAB	in-vitro
Cc1cc2cccccc-2c1	85223639	ZRCFBHGCJAIXIH-UHFFFAOYSA-N	142.201	3.100	0	40	AGAB	
CC(C)C[C@H](C)Cc1ccncc1	1690201	DFUPBDMTOFSPOY-NSHDSACASA-N	177.291	3.306	0	40	AGAB	
Cc1ccc([C@@H](N)CCC(C)C)cc1	20252100	JMNLQMLBJJCMEM-ZDUSSCGKSA-N	191.318	3.431	0	40	AGAB	
Cc1ccccc1CN[C@H](C)C(C)C	20305365	IAASCFNTMNBIIU-GFCCVEGCSA-N	191.318	3.129	0	40	AGAB	
CCCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100943043	DASJOTIHKLXABK-OKZRHMCRSA-N	194.318	3.118	0	40	AGAB	
CC(C)c1ccccc1C(=O)C1CC1	198630721	ANFXMHMXQZHWKP-UHFFFAOYSA-N	188.270	3.403	0	40	AGAB	
CCC[C@@H]1CCC[C@H]1C	1765364	ADQJFBQXLAAVQA-RKDXNWHRSA-N	126.243	3.223	0	40	AGAB	
CC[C@@H](O)c1ccc(C(C)(C)C)cc1	5468967	WDEYOAWQRAMQJS-GFCCVEGCSA-N	192.302	3.428	0	40	AGAB	
CC[C@@H](C)Nc1ccc(F)cc1	19942468	GRFYYFQPCIDRPU-MRVPVSSYSA-N	167.227	3.036	0	40	AGAB	
Cc1cc(-c2ccccc2Cl)no1	26893488	NMSWNFUNBWTSMA-UHFFFAOYSA-N	193.633	3.303	0	40	AGAB	
Nc1cccc(C2CCCCC2)c1	33487382	KKHJTHLWDZQCFP-UHFFFAOYSA-N	175.275	3.317	0	40	AGAB	in-vitro
C[C@@H]1C[C@H](c2ccccc2)CCC1=O	43654173	KTIRQKUKTFCXLO-ZYHUDNBSSA-N	188.270	3.159	0	40	AGAB	
CCC(O)(CC)c1cccc(Cl)c1	44568309	ALFDNQGIFYDTJW-UHFFFAOYSA-N	198.693	3.348	0	40	AGAB	
CC(C)/C=C/CC(C)C	72099243	KDISTZUHDQPXDE-AATRIKPKSA-N	126.243	3.245	0	40	AGAB	in-vitro
Cc1cc(C)c2c(c1)NCC[C@@H]2C	83963754	JGCKWEAYVPZKNZ-VIFPVBQESA-N	175.275	3.223	0	40	AGAB	
Nc1ccc2c(Cl)csc2c1	108296380	SJURLMPOPONVAI-UHFFFAOYSA-N	183.663	3.137	0	40	AGAB	
CCc1nc2cccc3cccc([nH]1)c32	88336	HRDXQADAMQKCQZ-UHFFFAOYSA-N	196.253	3.279	0	40	AGAB	
CC[C@H](C)N[C@H](C)c1ccc(C)o1	19882278	VEGUDDGUQKLKGD-WCBMZHEXSA-N	181.279	3.037	0	40	AGAB	
CCCc1cccc(C(C)C)c1O	22061642	JNTNBZKUWHRIGW-UHFFFAOYSA-N	178.275	3.468	0	40	AGAB	in-vitro
CCCCC(=O)c1ccc(F)cc1F	36940615	MYOCMLUIEPUEGY-UHFFFAOYSA-N	198.212	3.338	0	40	AGAB	
CCCCCCN[C@@H]1C[C@H]2CC[C@H]1C2	101617058	LDPAISNQDGEDKK-RWMBFGLXSA-N	195.350	3.345	0	40	AGAB	
O=C1CCCC[C@@H](C2CCCCC2)O1	2043232	ZAEADNDUWIXMBH-NSHDSACASA-N	196.290	3.053	0	40	AGAB	
Cc1ccc(C(=O)C2CCC2)cc1C	2514323	GCJOQYCUFPVCMQ-UHFFFAOYSA-N	188.270	3.286	0	40	AGAB	
CCOc1ccc(-c2ccccc2)cn1	47207561	RLJGQYBLPHPNPF-UHFFFAOYSA-N	199.253	3.147	0	40	AGAB	
CCc1cc2[nH]ccc2c(C(C)C)n1	223717225	AEBRKQQWBBCWPI-UHFFFAOYSA-N	188.274	3.249	0	40	AGAB	
c1ccc2c(-n3cccn3)cccc2c1	329913	LEQLMZLTHGZUOL-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
CSc1cccccc1=S	2507566	GTDWDLRADNMJHQ-UHFFFAOYSA-N	168.286	3.138	0	40	AGAB	
CC(C)c1ccc(/C=C\[N+](=O)[O-])cc1	12358673	PLOZMGIWCWVROY-FPLPWBNLSA-N	191.230	3.057	0	40	AGAB	
Cc1ccc(C(=O)C2CCC2)s1	34976796	UGJRKQMRVHDBQF-UHFFFAOYSA-N	180.272	3.039	0	40	AGAB	
CC(F)(F)Cc1cccc(F)c1	66329380	GOAQRXYNOJROPS-UHFFFAOYSA-N	174.165	3.023	0	40	AGAB	
Clc1ccccc1-c1ccc[nH]1	138475811	VJXHTAYZZFICFL-UHFFFAOYSA-N	177.634	3.335	0	40	AGAB	
C[C@H](N)c1ccccc1-c1ccccc1	38070617	WPRJUUUGBBRPCJ-NSHDSACASA-N	197.281	3.373	0	40	AGAB	in-vitro
CCC[C@@](C)(O)c1cccc(C)c1C	86336491	HWJNOEKJZXIAKO-CYBMUJFWSA-N	192.302	3.311	0	40	AGAB	
CC1(C)CCc2ccccc2C(=O)C1	19862170	YVIJOJBBDLPUBE-UHFFFAOYSA-N	188.270	3.232	0	40	AGAB	in-vitro
c1cncc(-c2c[nH]c3ccccc23)c1	34406795	VTCSOKNICUBHAL-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CCC(O)(CC)c1ccccc1C	37462800	BYBRLJUJSWOGJD-UHFFFAOYSA-N	178.275	3.003	0	40	AGAB	
CCCC[C@@H](CC)CC(C)=O	43456217	RHWPOPRPJXZLOV-SNVBAGLBSA-N	156.269	3.182	0	40	AGAB	
CN[C@H](C)[C@H](C)c1ccc(Cl)cc1	72266608	VKHYOQBLPNDMEW-DTWKUNHWSA-N	197.709	3.051	0	40	AGAB	in-vitro
CC[C@@H](O)c1cc(Cl)ccc1C	95729360	YCBSGRYSLZUAKI-SNVBAGLBSA-N	184.666	3.092	0	40	AGAB	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1CSC[C@H]21	104116994	BDOXSAODBITTLT-UKKRHICBSA-N	194.343	3.342	0	40	AGAB	
Cc1cccc(C(F)F)c1C	112731870	OJTWRIXXMIVGQM-UHFFFAOYSA-N	156.175	3.241	0	40	AGAB	
CCOC(OCC)c1ccccc1C	1566513	WARCDZGSKKKAMZ-UHFFFAOYSA-N	194.274	3.067	0	40	AGAB	
Cc1ccc(C)c(C(=O)C(C)C)c1	1589728	GISDGPNOUGSINT-UHFFFAOYSA-N	176.259	3.142	0	40	AGAB	
CCCCCC[C@@H](O)[C@@H](C)CC	5225199	SBMFCRFCWMMVQC-WDEREUQCSA-N	172.312	3.364	0	40	AGAB	
c1cc2c(c3c1CSC3)CSC2	14983576	YMFPFQCPHKDFHI-UHFFFAOYSA-N	194.324	3.180	0	40	AGAB	
CCC(=O)c1ccccc1C(C)C	34060819	UWYYJEBJXVVOOX-UHFFFAOYSA-N	176.259	3.403	0	40	AGAB	
CC[C@H](O)c1c(C)cc(C)cc1C	34588366	BZLVUOOEMOTWTG-NSHDSACASA-N	178.275	3.055	0	40	AGAB	
C[C@H]1CC[C@H](C)[C@H](C)C1	40135786	VCJPCEVERINRSG-XHNCKOQMSA-N	126.243	3.079	0	40	AGAB	
CC[C@]1(O)C[C@H](C(C)C)CC[C@H]1C	245239156	FYXDEQMOXSLBQT-UTUOFQBUSA-N	184.323	3.220	0	40	AGAB	
C/C=C(\C)c1ccc(OC(C)=O)cc1	1421	SALPXBRLSNRTNE-RUDMXATFSA-N	190.242	3.035	0	40	AGAB	in-man
CCCC(=O)Nc1ccc(C)cc1C	361879	PDGVNOOZUKHSTN-UHFFFAOYSA-N	191.274	3.042	0	40	AGAB	
C[C@@H]1OC2(CCCCC2)OCC1(C)C	17299146	AFUMZLFHHZGXGG-JTQLQIEISA-N	198.306	3.108	0	40	AGAB	
Cc1c[nH]c2cc(Cl)ccc12	34545722	SRCFQMOGKWYADE-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	
C=CC(=O)O[C@H](C)CCCCCC	1698692	PKCKEGFHGRMLNH-SNVBAGLBSA-N	184.279	3.075	0	40	AGAB	
CCc1ccc(C)c(CC)c1	2013419	PZMJNJDRDKPVLB-UHFFFAOYSA-N	148.249	3.120	0	40	AGAB	
Cc1nccc2[nH]c3ccccc3c12	6556497	LYLAKNJXZFOMHN-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	
CC(=O)[C@]1(C)CC[C@H](C)C1(C)C	39072279	RUPLXQJJFFMCOX-KWQFWETISA-N	168.280	3.038	0	40	AGAB	
CC(=O)[C@@H](C)c1ccc(Cl)cc1	59172805	FLELXSOKUUPTHA-SSDOTTSWSA-N	182.650	3.033	0	40	AGAB	in-vitro
CCCCCCc1nccs1	81146006	QUABRUDJKFGLQK-UHFFFAOYSA-N	169.293	3.266	0	40	AGAB	
CC(C)c1cccc(C(=O)C2CC2)c1	306920319	LZHVCKFCNOJNNB-UHFFFAOYSA-N	188.270	3.403	0	40	AGAB	
CC[C@H](C)C(=O)c1sccc1C	42728578	VATDOAWUWQYLQW-ZETCQYMHSA-N	182.288	3.285	0	40	AGAB	
CCC1=NC(CC)(CC)S[C@@H]1C	31343073	RBPQBRBFZYKGOQ-MRVPVSSYSA-N	185.336	3.489	0	40	AGAB	
C[C@@H]1Cc2ccc3ccccc3c2C1=O	22113848	WZQMTXDLOOIQDN-SECBINFHSA-N	196.249	3.215	0	40	AGAB	
Cc1cc(CO)ccc1-c1ccccc1	218178454	UERRTPCPQUHWIZ-UHFFFAOYSA-N	198.265	3.154	0	40	AGAB	
Cc1ccnc2cc(Cl)ccc12	5161422	OUFGWFRCXZIEPM-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
CC(C)CN[C@@H](C)C1CCCCC1	37186742	NZRIREWUHSFWQK-NSHDSACASA-N	183.339	3.201	0	40	AGAB	
C[C@H]1CC(C)(C)c2cccc(N)c21	34408276	KYWYAWFSWFSPAY-QMMMGPOBSA-N	175.275	3.054	0	40	AGAB	in-vitro
CCOc1cccc(NCC(C)C)c1	37780283	PTGGSTGKFAUVLC-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
Fc1ccc2c(C(F)F)c[nH]c2c1	575629409	WDADQFWPKNXKKX-UHFFFAOYSA-N	185.148	3.245	0	40	AGAB	
CC(C)c1c(F)cc2c(c1N)CCC2	2088617676	RRRDLVVBGJZPPG-UHFFFAOYSA-N	193.265	3.020	0	40	AGAB	
C[C@@]12CCCC[C@@H]1C2(Cl)Cl	164118	UCEAUNOCSWJITA-NKWVEPMBSA-N	179.090	3.370	0	40	AGAB	
CCCCCCc1cc(O)ccc1O	1654157	NOUJHHZNUIXAEX-UHFFFAOYSA-N	194.274	3.221	0	40	AGAB	
CNC1CCCCCCCCC1	4918978	BOYGZZJDNIMQTC-UHFFFAOYSA-N	169.312	3.099	0	40	AGAB	
CC[C@H](C)CCCCCC(=O)O	33822081	TUIJQPRMECGEKA-VIFPVBQESA-N	172.268	3.068	0	40	AGAB	
Cc1ccccc1[C@@H](O)C1CCCC1	37465425	VRBOYIBDTLHWMC-ZDUSSCGKSA-N	190.286	3.219	0	40	AGAB	
C=Cn1ccc2c1[C@H](C)CCC2	5515846	CPKYSMGYYSHSSA-SECBINFHSA-N	161.248	3.028	0	40	AGAB	
CCCNc1cccc2cccnc12	19903727	OEWPDALKKGDTMT-UHFFFAOYSA-N	186.258	3.057	0	40	AGAB	
O=C1CCC[C@@H]1c1ccc(Cl)cc1	39374632	QYRJGCLTALWPLU-SNVBAGLBSA-N	194.661	3.177	0	40	AGAB	
CC[C@H](c1ccc(N)cc1)C(C)C	238317486	DKKYUAQXJKRJAA-LBPRGKRZSA-N	177.291	3.418	0	40	AGAB	
Cc1ccccc1NC[C@@H]1CC[C@@H]1C	256054261	VQEWBLPULVLCPJ-JQWIXIFHSA-N	189.302	3.453	0	40	AGAB	
Oc1ccccc1-c1ccccc1F	1595366	RKYSMAROLRDDPO-UHFFFAOYSA-N	188.201	3.198	0	40	AGAB	
Cc1cccc(SC(F)F)c1	41198836	ADNWQRPJFDIMMB-UHFFFAOYSA-N	174.215	3.310	0	40	AGAB	
CCCc1ccc([Si](C)(C)C)cc1	195756273	MSGYEWBLFWALLW-UHFFFAOYSA-N	192.378	3.184	0	40	AGAB	
CCCCC(=O)[C@@H](C)CCC	5226176	CGHJMKONNFWXHO-VIFPVBQESA-N	156.269	3.182	0	40	AGAB	
Cc1cnccc1-c1ccccc1	14983245	RZUHSRAKAFYVFA-UHFFFAOYSA-N	169.227	3.057	0	40	AGAB	
Cc1cc(-c2ccccc2)cn1C	37624139	ZTZCGMMFRYOVLW-UHFFFAOYSA-N	171.243	3.001	0	40	AGAB	
F[C@H](c1ccccc1)C(F)(F)F	63361046	XWGSIHMDPAMKMV-SSDOTTSWSA-N	178.128	3.260	0	40	AGAB	
CC(C)N1CCCC[C@H]1c1ccco1	72221562	AFGWQQQZQPMQLC-NSHDSACASA-N	193.290	3.215	0	40	AGAB	
CCSc1ccc(OC)cc1C	95729674	UOEXQGXHCDYSPP-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
CSc1ccc(NCC(C)C)cc1	19906340	FUXFXRVYAKZCDJ-UHFFFAOYSA-N	195.331	3.476	0	40	AGAB	
CC[C@@H](C)OCC(C)(C)C(F)(F)F	1083805702	RBIOACVNHGVUCX-SSDOTTSWSA-N	198.228	3.390	0	40	AGAB	
CCCCc1ccc(C)s1	2575250	GVCKDFUWZSZTLQ-UHFFFAOYSA-N	154.278	3.399	0	40	AGAB	
CC(C)(C)Oc1cc(Cl)ccc1N	33425122	UPCIXAREAXTBHZ-UHFFFAOYSA-N	199.681	3.100	0	40	AGAB	
Fc1cc2nccc(Cl)c2cc1F	35731098	PQLSHJNDRZAUOG-UHFFFAOYSA-N	199.587	3.166	0	40	AGAB	in-vitro
CCCCN[C@@H](C)C1CCCCC1	37197956	QZPGYUBPGMWJQX-NSHDSACASA-N	183.339	3.345	0	40	AGAB	
CCN[C@H](CC)c1ccccc1Cl	38078608	ASDPKSBEYNFUIF-LLVKDONJSA-N	197.709	3.401	0	40	AGAB	
CCCC[C@@H](CC)C[C@H]1CCNC1	42784163	PHZDGGKMKGOWTA-VXGBXAGGSA-N	183.339	3.202	0	40	AGAB	
C/C1=C\CCCCCC1	100146906	WFLPGXDWMZEHGP-VQHVLOKHSA-N	124.227	3.287	0	40	AGAB	
Cc1ccc(C(F)F)cc1C	112731877	RUYZZVJOFSGRHL-UHFFFAOYSA-N	156.175	3.241	0	40	AGAB	
Cc1ccc2ccccc2c1CN(C)C	1662349	GGNREXNVFCJNIR-UHFFFAOYSA-N	199.297	3.210	0	40	AGAB	
Cc1ccc(C)c(NC(C)C)c1	19772189	OERDRTFZTDBHHT-UHFFFAOYSA-N	163.264	3.124	0	40	AGAB	in-vitro
CC(C)[C@H](C)N[C@@H](C)c1ccccc1	19878416	ZMZIQRWISWNDFB-RYUDHWBXSA-N	191.318	3.382	0	40	AGAB	
CCC(O)(CC)c1ccc(C)s1	84006846	ZMGHNHKUNQNOGU-UHFFFAOYSA-N	184.304	3.064	0	40	AGAB	
O=Cc1ccc(C2CC2)c(Cl)c1	211782023	YFMKHMJQHSOYKJ-UHFFFAOYSA-N	180.634	3.030	0	40	AGAB	
CCN1C(C)(C)CCCC1(C)C	5851512	DIRYDVOOUHTURX-UHFFFAOYSA-N	169.312	3.049	0	40	AGAB	
CC[C@@H](C)Oc1ccc(Cl)cc1N	8730351	GUHVVAQALWMJDR-SSDOTTSWSA-N	199.681	3.100	0	40	AGAB	
CCc1sc(C(C)=O)cc1Cl	85393249	CIKKRROVDBLZNN-UHFFFAOYSA-N	188.679	3.167	0	40	AGAB	
CC(C)[C@@H]1CCc2cc(F)ccc2O1	147895909	VCZNKSATJFZFGH-NSHDSACASA-N	194.249	3.175	0	40	AGAB	
Cc1ccc(Nc2cccc(O)c2)cc1	1433178	TWYLNUMRYUFZIN-UHFFFAOYSA-N	199.253	3.444	0	40	AGAB	in-vitro
CC1=NC(C)(C)Cc2c(C)cccc21	4854593	WSWUEHLQIDTQLU-UHFFFAOYSA-N	187.286	3.139	0	40	AGAB	
CCOC(=O)C[C@@H](C)CC(C)(C)C	33605558	NMZMQQBBZRGLPJ-SECBINFHSA-N	186.295	3.012	0	40	AGAB	
Cc1ccc(O)c(Cl)c1Cl	39205680	MCCTUAKNFRUXLR-UHFFFAOYSA-N	177.030	3.007	0	40	AGAB	in-vitro
Cc1c(Cl)[nH]c2c(C)cccc12	72220722	LOSVVICMQLQROD-UHFFFAOYSA-N	179.650	3.438	0	40	AGAB	
CC(C)(C)COc1ccc(Cl)nc1	98175409	YZVZMDUURBUGRG-UHFFFAOYSA-N	199.681	3.160	0	40	AGAB	
CCCCCCC1O[C@@H](C)[C@H](C)O1	1693678	MTNLKAOONWIMIT-UWVGGRQHSA-N	186.295	3.107	0	40	AGAB	endogenous,in-man
CC1=CC[C@H]2CO[C@H](C(C)C)[C@@H]1C2	4024527	ZHCWTUUWRMGFHD-IJLUTSLNSA-N	180.291	3.014	0	40	AGAB	biogenic
CC[C@@H](C)CNc1cccc(F)c1	22154030	XEUGFHWEUWBVHS-SECBINFHSA-N	181.254	3.284	0	40	AGAB	
CCC(=O)c1c(F)cccc1Cl	36179714	HTMBPXWVGGBDTA-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	in-vitro
Nc1cccc2cccc(Cl)c12	39218517	LQIZPCZWJJQIKV-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	in-vitro
COc1ccc(-c2cccs2)cc1	109608	TWKDIVDAGCWHES-UHFFFAOYSA-N	190.267	3.424	0	40	AGAB	
C=C(c1ccccc1)c1ccccc1N	1643336	BYTLHHFRLLQLDH-UHFFFAOYSA-N	195.265	3.330	0	40	AGAB	
CCCCC(CCCC)OC(C)=O	1686427	RBRMZGYRWVMQAS-UHFFFAOYSA-N	186.295	3.299	0	40	AGAB	
CCCCOCCC(F)=C(F)F	2530677	IZMDRNLSDAZWHH-UHFFFAOYSA-N	182.185	3.271	0	40	AGAB	
CC(C)(C)C1CCCC1	2572358	BFWVYBVSRYIDHI-UHFFFAOYSA-N	126.243	3.223	0	40	AGAB	
CC[C@@H](C)NCc1ccc(C)cc1C	19881803	FDYLGQLTLRTMSN-GFCCVEGCSA-N	191.318	3.192	0	40	AGAB	
CC[C@H](C)Nc1ccc2c(c1)CCC2	19913990	GXZVIYCWXCXSNJ-JTQLQIEISA-N	189.302	3.386	0	40	AGAB	
CC1=CC[C@H]2CO[C@@H](C(C)C)[C@H]1C2	107165211	ZHCWTUUWRMGFHD-WOPDTQHZSA-N	180.291	3.014	0	40	AGAB	
CC1CC(c2cc(C(C)(C)C)n[nH]2)C1	242522203	ILYRPSSMEYYFBZ-UHFFFAOYSA-N	192.306	3.221	0	40	AGAB	
CCNc1ccccc1C(F)(F)F	19905229	DVDNUGFZTXJCKK-UHFFFAOYSA-N	189.180	3.137	0	40	AGAB	
O=Cc1ccc2cc(Cl)ccc2c1	21984110	LTAQGUGNWJBFTN-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
Cc1nc2cccc(C(C)(C)C)c2[nH]1	45238423	FYLROOGGKDUUNU-UHFFFAOYSA-N	188.274	3.169	0	40	AGAB	
FC(F)c1cc(Cl)ncc1Cl	77012055	SSHXHQFEKOXQKM-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
CCOc1ccc(-c2ccncc2)cc1	82046853	YHUFCEAPVPUJHE-UHFFFAOYSA-N	199.253	3.147	0	40	AGAB	
CSc1c(F)ccc(Cl)c1F	90413719	JCVRCFCSYHNECO-UHFFFAOYSA-N	194.633	3.340	0	40	AGAB	
[C-]#[N+]c1ccccc1C(F)(F)F	95698052	NLYWGZABHMGXNS-UHFFFAOYSA-N	171.121	3.256	0	40	AGAB	
CCC(=O)[C@@H]1C[C@]2(C)CC[C@@H]1C2(C)C	100363168	AXUJIBUIVAMGGL-NRUUGDAUSA-N	194.318	3.428	0	40	AGAB	
CCc1ccccc1C1CC1	222851985	GOKPKRJRVBDXNV-UHFFFAOYSA-N	146.233	3.126	0	40	AGAB	
CC(C)CNC[C@H](C)c1ccccc1	10474885	UMQJLMNBXBCGOY-LBPRGKRZSA-N	191.318	3.036	0	40	AGAB	
CC(C)CN[C@H](C)c1cccc(F)c1	19883255	AGXWQAVOQYXJAW-SNVBAGLBSA-N	195.281	3.132	0	40	AGAB	
Cc1ccc(NCCC(C)C)cc1	19964392	LXFHYFSYVZYKNX-UHFFFAOYSA-N	177.291	3.453	0	40	AGAB	
Cc1ccc2c(C)ccc(C)c2n1	32099260	BAPDDVZQIJZBPQ-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	
CC(=O)c1coc2ccc(Cl)cc12	34618937	FSQMTZNTBNVMSO-UHFFFAOYSA-N	194.617	3.289	0	40	AGAB	
CC(C)(C)CNc1ccc(F)cc1	41051118	PHQHKZCAHIBLFN-UHFFFAOYSA-N	181.254	3.284	0	40	AGAB	in-vitro
Cc1cc(C)c2c(c1)N[C@@H](C)CC2	71479843	HXQRWDSVQPKXGJ-JTQLQIEISA-N	175.275	3.050	0	40	AGAB	
CCC(C)(C)c1ccc(O)c(C)c1	1627271	BTNRRXSBIPTRIQ-UHFFFAOYSA-N	178.275	3.388	0	40	AGAB	
C[C@@H]1CC2=C(CCCO2)[C@@H](C)C1	1868558	NEBZURVUZFLFCA-IUCAKERBSA-N	166.264	3.117	0	40	AGAB	
Cc1c(C)c(C)c2c(c1C)CCC2=O	3847994	OSPFVPPFODDSDS-UHFFFAOYSA-N	188.270	3.049	0	40	AGAB	
CC(C)[C@@H](C)N[C@@H](C)c1ccccc1	19878414	ZMZIQRWISWNDFB-NEPJUHHUSA-N	191.318	3.382	0	40	AGAB	
CC[C@@H](C)CNc1ccccc1C	20023797	AFVHUYGFOGFTAY-SNVBAGLBSA-N	177.291	3.453	0	40	AGAB	
Cc1ccc2sc(Cl)nc2c1	39381881	LMODYJDUSCQYRS-UHFFFAOYSA-N	183.663	3.258	0	40	AGAB	
Cc1cccnc1-c1ccsc1	45028395	VDZJAWRJBIFHLK-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CSc1cc(C)c(C)cc1C	95729816	YFZIMYUPANMRPK-UHFFFAOYSA-N	166.289	3.334	0	40	AGAB	
Cc1cc2cc3cc(C)[nH]c3cc2[nH]1	3844543	NWUQXITYHVMQBX-UHFFFAOYSA-N	184.242	3.266	0	40	AGAB	
CC(=O)c1cc2cc(Cl)ccc2o1	3887907	CRKKDXCKRYPNFM-UHFFFAOYSA-N	194.617	3.289	0	40	AGAB	in-vitro
Sc1ccc2ccc(S)cc2c1	14628770	INUVVGTZMFIDJF-UHFFFAOYSA-N	192.308	3.417	0	40	AGAB	in-vitro
CCC[C@H](O)c1cc(C)ccc1C	32007215	KDVRXIHSHBHNOR-LBPRGKRZSA-N	178.275	3.137	0	40	AGAB	
CCCC[C@H](CC)C(=O)OCCC	1586504	IHIQOKFJGANDOX-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
O=Cc1ccc(Cl)c2ccccc12	1628164	DDYBAABYDNWVPI-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CC(C)[C@@H]1CC[C@@H]2CC(=O)CC[C@@H]2C1	5761204	HEKJOMVJRYMUDB-IJLUTSLNSA-N	194.318	3.428	0	40	AGAB	endogenous,in-man
CCCN[C@H](C)c1ccc(Cl)cc1	19807380	RNVHSKIDXUZHBA-SECBINFHSA-N	197.709	3.401	0	40	AGAB	
Cc1cccc(N[C@@H](C)C(C)C)c1	19877178	VASLIRPHJGYHMQ-NSHDSACASA-N	177.291	3.451	0	40	AGAB	
c1ccc2c(c1)C[C@@H]1CCCC[C@H]1N2	39208695	LDGKFQONDQVMAF-WCQYABFASA-N	187.286	3.213	0	40	AGAB	in-vitro
O=Cc1ccc2cccc(Cl)c2c1	71256906	GRUYQFNEGHZJJH-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CCCc1cccc(Br)c1	81127870	CXRVLYOHAQORCT-UHFFFAOYSA-N	199.091	3.402	0	40	AGAB	in-vitro
C[C@]1(Cl)[C@@H]2CC[C@@H](C2)[C@@]1(C)Cl	104100068	ZIOWQTORVLPJJT-OJOKCITNSA-N	193.117	3.411	0	40	AGAB	
Cc1cc(Cl)c(Cl)cc1F	2512496	KTALPDCZIOJQOW-UHFFFAOYSA-N	179.021	3.441	0	40	AGAB	
CCCN[C@@H]1CCCc2ccccc21	19809458	ZCMVISDWWMVJDW-CYBMUJFWSA-N	189.302	3.064	0	40	AGAB	
C[C@H]1C[C@@H](C)CN(c2ccccc2)C1	96319139	ILWYXSVCDBXLSR-TXEJJXNPSA-N	189.302	3.169	0	40	AGAB	
C1C[C@@H]2C[C@@H]1C1C2C2C1[C@@H]1CC[C@@H]2C1	100073558	USKKQUSCOMQNOQ-BFWXDSNKSA-N	188.314	3.325	0	40	AGAB	
C[C@H]1C[C@@H](C)C[C@@H](C)C1	250853231	ODNRTOSCFYDTKF-AYMMMOKOSA-N	126.243	3.079	0	40	AGAB	in-vitro
CCCCCC/C(C)=C\C(=O)OCC	16892070	KTRQMKFGPLUMQQ-KHPPLWFESA-N	198.306	3.466	0	40	AGAB	
CC(C)CCOc1ccccc1	32147188	ZSBTVXBAENDZBH-UHFFFAOYSA-N	164.248	3.112	0	40	AGAB	
N[C@@H]1CCCC[C@@H]1CC1CCCC1	42401727	VGKVSISPFMJALL-VXGBXAGGSA-N	181.323	3.084	0	40	AGAB	in-vitro
C[C@H]1CC[C@@](C)(CCC(=O)O)C1(C)C	217715388	SVVLSWAHKQIMLL-CABZTGNLSA-N	198.306	3.314	0	40	AGAB	
CC(C)N[C@H](C)[C@@H](C)c1ccccc1	1565288	XJQQJHAMPXNGPH-VXGBXAGGSA-N	191.318	3.177	0	40	AGAB	
CCCC[C@@H](CO)Cc1ccccc1	1600247	XJYQKMILKRZVRO-CYBMUJFWSA-N	192.302	3.028	0	40	AGAB	
CCCCCC(=O)OC(CC)CC	1867005	JUEZMAWWHGUFNG-UHFFFAOYSA-N	186.295	3.299	0	40	AGAB	
Cc1ccc([C@@H](N)CC(C)C)cc1	19421140	YJBJUTNBLZJNOP-LBPRGKRZSA-N	177.291	3.041	0	40	AGAB	
CC[C@@H](C)[C@@H](C)NCCC(C)C	20088725	RKNMFPKTFWSURB-GHMZBOCLSA-N	171.328	3.057	0	40	AGAB	
Oc1cccc(NC2CCCCC2)c1	20193974	UYCQPUOZMLYRFO-UHFFFAOYSA-N	191.274	3.137	0	40	AGAB	
CC/C=C\CC[C@@H]1CCCC1=O	44710088	RCJIQNYPBKOVOC-UMBAGQNISA-N	166.264	3.102	0	40	AGAB	
CCC[C@H](O)c1cc(Cl)ccc1C	95729199	IOURABXRLWWDLV-NSHDSACASA-N	198.693	3.482	0	40	AGAB	
COc1ccc(C2=CCCC2)cc1	983273	DWJLOTABKDTLGT-UHFFFAOYSA-N	174.243	3.263	0	40	AGAB	
CC(C)C(C)(C)C(C)C	1713447	JLCYYQOQSAMWTA-UHFFFAOYSA-N	128.259	3.325	0	40	AGAB	
O[C@H]1CCCCC[C@@H]1c1ccccc1	4800327	XFHCHXDYAKNGPJ-OLZOCXBDSA-N	190.286	3.095	0	40	AGAB	in-vitro
CCC[C@](C)(Cl)CC	71795179	UTKDCNDVTOWUHW-SSDOTTSWSA-N	134.650	3.194	0	40	AGAB	
CCC(=O)c1cccc(C)c1Cl	147036436	SZQMHSCDJFXECZ-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
COc1ccc2c(c1)Cc1ccccc1-2	1690481	APWAMQGDVJNMRK-UHFFFAOYSA-N	196.249	3.266	0	40	AGAB	
CC(C)(C)C(=O)c1ccc(F)cc1F	2514258	KSHPUYLELGWZML-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CC/C(C)=C/c1ccccc1	2563447	OQYUFQVPURDFKC-MDZDMXLPSA-N	146.233	3.500	0	40	AGAB	
CC(C)c1ccc(CC[C@H](C)N)cc1	9280627	XSRNLBCKSDBTAO-NSHDSACASA-N	191.318	3.090	0	40	AGAB	
CCCC(=O)c1cccc(C)c1C	41199606	DUHQEXCHLNHCGR-UHFFFAOYSA-N	176.259	3.286	0	40	AGAB	
C=C/C=C/C=C/CCC	59201024	HJDZTDLMEBIHJJ-ZIRGRKGMSA-N	122.211	3.085	0	40	AGAB	
Nc1ccc2c(Cl)cccc2c1	62718876	BJKRBSSSWLPJPS-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
Fc1ccc2ccnc(Cl)c2c1	82766574	WZJWWTFRSPUCDG-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
F/C(Cl)=C(\F)c1ccccc1	2572375	BXYQLGANHPPHPS-FPLPWBNLSA-N	174.577	3.491	0	40	AGAB	
CCCCC(=O)c1cc(C)ccc1O	5417691	JIEGZBWQZYNWLR-UHFFFAOYSA-N	192.258	3.074	0	40	AGAB	
CCC(CC)c1ccc(O)cc1	5819217	NXNCTLHHTLIVRD-UHFFFAOYSA-N	164.248	3.296	0	40	AGAB	
Cc1ccc([C@@H](C)O)c2ccccc12	40545964	BZCMVGFPXPZLBO-SNVBAGLBSA-N	186.254	3.202	0	40	AGAB	
O[C@H](CC1CCCCC1)c1ccco1	54445994	YEOAQGFUUAHVHR-LLVKDONJSA-N	194.274	3.283	0	40	AGAB	
Cc1cccc([C@H]2CCCN2)c1Cl	72201714	OPZWYVVQTRNLPJ-SNVBAGLBSA-N	195.693	3.073	0	40	AGAB	
Cc1cccc(Cl)c1C(=O)C(C)C	197923160	ZPQFCWTUBMHPGD-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
Cc1ccc(N)c(OCCC(C)C)c1	14629685	XHXBOHSLVXNGJL-UHFFFAOYSA-N	193.290	3.002	0	40	AGAB	in-vitro
CC[C@@H](C)CNc1ccc(F)c(F)c1	21014822	ZUFGQZDMEJUCDX-MRVPVSSYSA-N	199.244	3.423	0	40	AGAB	
CC1=CC(C)(C)N(C)c2ccccc21	26893996	BWVDOMYGBPMGKV-UHFFFAOYSA-N	187.286	3.318	0	40	AGAB	
CC(C)c1ccoc1C(F)(F)F	197867734	LDZMEARUIDUCAI-UHFFFAOYSA-N	178.153	3.422	0	40	AGAB	
CC(C)(C)O[C@H]1C[C@]12CCC21CC1	1277753	PGOXPKLOUVIZRN-JOYOIKCWSA-N	180.291	3.134	0	40	AGAB	
CCC[C@H](N)c1ccccc1Cl	38078511	KRMVPJTVBHKRGM-JTQLQIEISA-N	183.682	3.140	0	40	AGAB	
C[C@@H](F)CCCc1ccccc1	71613682	UUSDRJMGNWECCO-SNVBAGLBSA-N	166.239	3.367	0	40	AGAB	in-vitro
CC(=O)OC(C)(C)C1CCC(C)CC1	2041239	HBNHCGDYYBMKJN-UHFFFAOYSA-N	198.306	3.154	0	40	AGAB	
Cc1ccc2ccccc2[n+]1C(C)C	6504156	RWPBFDVWEZKYFL-UHFFFAOYSA-N	186.278	3.017	0	40	AGAB	
CCN[C@@H](C)c1cc2ccccc2o1	19516435	XLCDXJDKWGOIPA-VIFPVBQESA-N	189.258	3.103	0	40	AGAB	in-vitro
Cc1ccncc1-c1ccsc1	45028397	SBQCIQZRUGSFRG-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
C=Cc1cnc(NC(C)(C)C)c(C)c1	72222938	ZEWSPVVMJRIOJV-UHFFFAOYSA-N	190.290	3.243	0	40	AGAB	
O[C@H](c1ccccc1)[C@H]1CC=CCC1	1681248	JDRIHMPNNKBFBP-QWHCGFSZSA-N	188.270	3.076	0	40	AGAB	
C[C@@H]1CCCC[C@@H]1Nc1ccccn1	20561822	SKFMOLHFUXZZPK-MNOVXSKESA-N	190.290	3.072	0	40	AGAB	
Cc1ccsc1-c1cccc(N)c1	42735966	QNCJNTPOWOJYMV-UHFFFAOYSA-N	189.283	3.306	0	40	AGAB	
CC(C)c1ccccc1CC(C)(C)O	95729098	HQLLVKBHNOYRRI-UHFFFAOYSA-N	192.302	3.123	0	40	AGAB	
CCCC(=O)c1cccc(SC)c1	95917253	LICQHUBJTXHSPZ-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CC(C)c1ncc(C(C)(C)C)o1	116871277	QZOKWFRUXBEYOB-UHFFFAOYSA-N	167.252	3.096	0	40	AGAB	
C[C@]12CCCC[C@H]1C2(Cl)Cl	164114	UCEAUNOCSWJITA-RQJHMYQMSA-N	179.090	3.370	0	40	AGAB	
CC1(C(=O)O)CCC(C(C)(C)C)CC1	345855	YNCDKLHCNIQGGP-UHFFFAOYSA-N	198.306	3.314	0	40	AGAB	
O=C1CCCCc2ccc(Cl)cc21	19726982	MAZWTWNQNWOKGG-UHFFFAOYSA-N	194.661	3.249	0	40	AGAB	in-vitro
Fc1ccc(Cl)c(OC(F)F)c1	95215770	QKWGYRSOAYSDFK-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
CCOc1ccc(/C(Cl)=C/O)cc1	104513189	HBUDMONMFFCMQY-YFHOEESVSA-N	198.649	3.181	0	40	AGAB	
O=C(O)CCCCCCCCCF	1999057	LXJHQFGNWFLQTR-UHFFFAOYSA-N	190.258	3.161	0	40	AGAB	
CCCSc1ccc(C(C)=O)cc1	4659013	GKOZDQSADYIDIG-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CC(C)CNc1ccccc1Cl	19942562	QEMSHQQIJMBEMP-UHFFFAOYSA-N	183.682	3.408	0	40	AGAB	
Cc1ccc(NCC(C)C)c(F)c1	20372170	YNGOGYPOGOXNFP-UHFFFAOYSA-N	181.254	3.202	0	40	AGAB	
CC(C)[C@H]1CC[C@@H](C)CC1	100020233	CFJYNSNXFXLKNS-MGCOHNPYSA-N	140.270	3.469	0	40	AGAB	
Cc1cccc(-c2cccc(CN)c2)c1	5751986	AGGZISMRXHKDJE-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	in-vitro
CCCN[C@@H](C)c1ccccc1C	19505080	UQBHXDVSTUBYAJ-NSHDSACASA-N	177.291	3.056	0	40	AGAB	
CCCCCC[C@@H](C)C(=O)OCC	44082674	HRJHQOXWONBAJC-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
Cc1c(CN)cccc1-c1ccccc1	59354864	QHWDUIASYLGGDY-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	
CO[C@@H](c1ccccc1)C(C)C	72219882	WXPXTXLMFMGGKJ-LLVKDONJSA-N	164.248	3.030	0	40	AGAB	
CCCC(C)(C)C(C)C	2018308	DJYSEQMMCZAKGT-UHFFFAOYSA-N	128.259	3.469	0	40	AGAB	
CCCN[C@H](C)c1ccc(C)cc1C	19807411	FHDRPYFTGKMISN-GFCCVEGCSA-N	191.318	3.364	0	40	AGAB	
CCC[C@](C)(O)c1ccc(Cl)cc1	37379599	YTJRZRAYRYKPFN-NSHDSACASA-N	198.693	3.348	0	40	AGAB	
CCCCSc1ccc(CO)cc1	82616819	OWXTWKWNQVTWGG-UHFFFAOYSA-N	196.315	3.071	0	40	AGAB	
CC1CC(CCCNC2CCCC2)C1	242575048	NPSCQIWLDVDLIE-UHFFFAOYSA-N	195.350	3.345	0	40	AGAB	
Cc1ccc2cccc(C3CC3)c2n1	1857793596	WYCWRVONWSEAJE-UHFFFAOYSA-N	183.254	3.421	0	40	AGAB	
CCC[C@@H](O)c1ccccc1Cl	2042335	VASJARALQVZALI-SNVBAGLBSA-N	184.666	3.174	0	40	AGAB	
CCN[C@H](C)c1cc2ccccc2o1	19516437	XLCDXJDKWGOIPA-SECBINFHSA-N	189.258	3.103	0	40	AGAB	in-vitro
Cc1cc(S)cc(C)c1Cl	95728983	SORNZNZXLHKPPG-UHFFFAOYSA-N	172.680	3.246	0	40	AGAB	
CCCOC(=O)[C@H](CC)CC(C)C	5555279	JDZHUFRAPPRCPI-SNVBAGLBSA-N	186.295	3.012	0	40	AGAB	
c1ccc2c(-c3ccno3)cccc2c1	20635386	ZMHYYERWKNGGQV-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	
Cc1cc(C)c(-c2cnc[nH]2)c(C)c1	41203565	XIALGQCSRKQAPM-UHFFFAOYSA-N	186.258	3.002	0	40	AGAB	
Cc1c(F)c(F)c(Cl)c(F)c1F	59321303	PEVAKFLYJORONK-UHFFFAOYSA-N	198.546	3.205	0	40	AGAB	
Oc1ccc(-c2cc(F)cs2)cc1	79741769	ZAQAZHFQRKLNRC-UHFFFAOYSA-N	194.230	3.260	0	40	AGAB	
CCCCCNCCCC1CCC1	96528607	GHYZVOYLKMJZQT-UHFFFAOYSA-N	183.339	3.347	0	40	AGAB	
CC(C)N[C@@H](C)[C@H](C)c1ccccc1	1565289	XJQQJHAMPXNGPH-RYUDHWBXSA-N	191.318	3.177	0	40	AGAB	
C[C@H](c1ccccc1)C1CC1	1769500	KUHQBDZCHXKNLN-SECBINFHSA-N	146.233	3.200	0	40	AGAB	
CC[C@@H](N)c1cc(C)c(C)cc1C	82587862	JOFLYDJUKQPFTH-GFCCVEGCSA-N	177.291	3.022	0	40	AGAB	
Cc1ncccc1NCc1ccccc1	85712395	WMEBAJGMNPDAFY-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CCOc1cccc(C(C)(C)C)c1	95080108	GPRQWDZTBQWUAT-UHFFFAOYSA-N	178.275	3.383	0	40	AGAB	in-vitro
Clc1ccc2c(c1)SCCCN2	107142909	KIXPBIFMDWHONF-UHFFFAOYSA-N	199.706	3.248	0	40	AGAB	
CCc1cccc(C(=O)[C@H](C)CC)c1	167996848	AUTDTGVASYOEOM-SNVBAGLBSA-N	190.286	3.478	0	40	AGAB	
CC1(c2ccccc2)SCCS1	1755181	NCOLUSQXCWLHEK-UHFFFAOYSA-N	196.340	3.339	0	40	AGAB	
CC[C@H](C)[C@@H](C)NC1CCCCC1	20085377	JEZQTLPBYNVMPT-WDEREUQCSA-N	183.339	3.343	0	40	AGAB	
Cc1nc(Cl)ccc1C(F)(F)F	26459988	AARZNTDIFKFZDK-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
CCC[C@@H](O)c1cccc(CC)c1	83574202	OTIPMEUWAAWQAK-GFCCVEGCSA-N	178.275	3.083	0	40	AGAB	
CCSc1cccc2cccnc12	52439	WVSRQZPWBKVFCQ-UHFFFAOYSA-N	189.283	3.347	0	40	AGAB	
c1coc(CCCc2ccco2)c1	1758801	PQABWTQSMRGNES-UHFFFAOYSA-N	176.215	3.048	0	40	AGAB	
CCCCCOc1ccc(C)cc1N	8702576	HCGXXRMLFSGUQV-UHFFFAOYSA-N	193.290	3.146	0	40	AGAB	
CCC[C@](C)(O)c1cccc(C)c1	37379399	FDXJDUJNNYYUKQ-LBPRGKRZSA-N	178.275	3.003	0	40	AGAB	
C=Cc1ccc([C@@H]2C[C@H]2C)o1	62712714	LMLGPINTVUAKHH-VXNVDRBHSA-N	148.205	3.046	0	40	AGAB	
Cc1cc(O)ccc1NCC(C)(C)C	70651350	CRLNKIGMTAFKLK-UHFFFAOYSA-N	193.290	3.159	0	40	AGAB	
C[C@]12CCCC[C@@H]1C2(Cl)Cl	164116	UCEAUNOCSWJITA-BQBZGAKWSA-N	179.090	3.370	0	40	AGAB	
CCCCCC[C@H](CCC)C(=O)O	20230732	YCYMCMYLORLIJX-JTQLQIEISA-N	186.295	3.458	0	40	AGAB	in-man
CC(C)(C)[C@@H]1CCCC[C@@H]1NC1CC1	22147031	LPLVWNPRESCKGE-NEPJUHHUSA-N	195.350	3.343	0	40	AGAB	
C[C@H]1CCCC[C@H]1NCC(C)(C)C	40492344	QVWBRVZDZLYRNJ-WDEREUQCSA-N	183.339	3.201	0	40	AGAB	
CC(C)CSc1cccc(C=O)c1	83119837	MJEIXJIQMDRSLM-UHFFFAOYSA-N	194.299	3.247	0	40	AGAB	
[CH2-]C(=O)c1cccc(-c2ccccc2)c1	1776010707	UIPCULJAEXDFLT-UHFFFAOYSA-N	195.241	3.370	0	40	AGAB	
Nc1ccc(-c2ccccc2)cc1F	12480346	XZXOKGACURMTIN-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	in-vitro
Cc1c(F)ccc2c(Cl)ccnc12	43321802	UEBSVPPIWTWSHI-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
O=C1CCC[C@@H]1c1ccccc1Cl	60710879	PUZOTYDHLWXFFP-SECBINFHSA-N	194.661	3.177	0	40	AGAB	in-vitro
CCCCNc1ccc(F)c(C)c1	61096764	IKMQNBCJWBXWIY-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
CC(C)c1[nH]c2ccccc2c1C=O	75577763	COROBRVRRMOXCP-UHFFFAOYSA-N	187.242	3.104	0	40	AGAB	
CCc1ccccc1N[C@@H](C)CC	19772367	XNNSAIGTQDFYRC-JTQLQIEISA-N	177.291	3.459	0	40	AGAB	
Cc1cc(Cl)ccc1C(=O)C(C)C	49811673	PJXFXHBLMLLPSF-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CC1=C[C@H]2[C@@H]3C[C@@H](C=C3C)[C@@H]2C1	71789831	IYQYZZHQSZMZIG-WYUUTHIRSA-N	160.260	3.165	0	40	AGAB	
FC(F)(F)c1ccc2cnccc2c1	82048497	FFXLPXFDDMEXSB-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	
CC(=O)C[C@@H](C)Sc1ccccc1	82794013	XULQFTYHJMHVAM-SNVBAGLBSA-N	194.299	3.146	0	40	AGAB	
CC(=O)c1ccc2c(c1)[C@@H]1C=C[C@@H]2C1	100940282	RXNIUFYNIUAMNC-GHMZBOCLSA-N	184.238	3.030	0	40	AGAB	
CCC[C@H]1CCC[C@@H]1C	1765365	ADQJFBQXLAAVQA-IUCAKERBSA-N	126.243	3.223	0	40	AGAB	
Cc1cc(C)c2ccc(C)c(C)c2n1	2564308	LHZGWAWYQCKEQZ-UHFFFAOYSA-N	185.270	3.468	0	40	AGAB	
COc1ccccc1NCCC(C)C	19901797	WEAKBLOOWJOQEN-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
CC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1	32009099	HIEVOMXOJBBJHH-GHMZBOCLSA-N	194.661	3.033	0	40	AGAB	
O[C@@H](CC1CCCCC1)c1ccco1	54445997	YEOAQGFUUAHVHR-NSHDSACASA-N	194.274	3.283	0	40	AGAB	
C[C@@H]1CC[C@H]2[C@@H](C1)C2(C)C	60194477	BWRHOYDPVJPXMF-HRDYMLBCSA-N	138.254	3.079	0	40	AGAB	in-vitro
CCC(F)(F)c1cc(F)ccc1F	66330576	BLNLJNABBMEEHA-UHFFFAOYSA-N	192.155	3.467	0	40	AGAB	
CC(C)c1cccc(CC(C)(C)O)c1	95729102	MNHBZXOOVAALOL-UHFFFAOYSA-N	192.302	3.123	0	40	AGAB	
CC[C@@H](C)CCCCCC(=O)O	2578931	TUIJQPRMECGEKA-SECBINFHSA-N	172.268	3.068	0	40	AGAB	
CC1(C)CNc2cc(Cl)ccc21	82588032	PGGRMKBMBZUJIS-UHFFFAOYSA-N	181.666	3.043	0	40	AGAB	in-vitro
Cc1nc2cccc3cccc(c32)n1C	205502	STQXWPANZYEXBI-UHFFFAOYSA-N	196.253	3.035	0	40	AGAB	
CC[C@@H](C)[C@@H](C)Nc1cccnc1C	85726654	RTMAEUYBAGADJN-NXEZZACHSA-N	192.306	3.237	0	40	AGAB	
C[C@H]1CC[C@@H]1COc1ccccc1	242498718	HPTXTYQBIBCZPY-WDEREUQCSA-N	176.259	3.112	0	40	AGAB	
CCCCOCC(C)(C)C(F)(F)F	1083806302	GQWRHOXAKKTWBX-UHFFFAOYSA-N	198.228	3.392	0	40	AGAB	
CC[C@@H](C)Nc1ccc(F)cc1C	19961476	KKYVURDPXFVVRL-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
CC(C)CSc1ccccc1C=O	20216300	DSFUHCAFTCSSKG-UHFFFAOYSA-N	194.299	3.247	0	40	AGAB	
CC(=O)[C@H]1C[C@H]1c1ccccc1Cl	20391882	OYMIQOBSMFWIGN-ZJUUUORDSA-N	194.661	3.033	0	40	AGAB	in-vitro
Cc1ccc2cc(Cl)ncc2c1	38537027	OZGPSMOHOBPNJI-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	in-vitro
F[C@@H](c1ccccc1)C(F)(F)F	63361039	XWGSIHMDPAMKMV-ZETCQYMHSA-N	178.128	3.260	0	40	AGAB	
CC1=CCCCCCC1	79601874	WFLPGXDWMZEHGP-UHFFFAOYSA-N	124.227	3.287	0	40	AGAB	
CC[C@@](C)(Cl)CC(C)C	91366051	SYKUKUWLGOVGGT-MRVPVSSYSA-N	148.677	3.440	0	40	AGAB	
Cc1cccc(C2CC2)c1F	1250033195	WCYVHXQXPXMBCO-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CCC[C@@H](C)Nc1cccc(F)c1	19920974	FWCQUHBCSWWWBA-SECBINFHSA-N	181.254	3.426	0	40	AGAB	
C[C@@H](NC1CCCC1)C1CCCCC1	37186859	XPQSHOZHJYFJKA-LLVKDONJSA-N	195.350	3.487	0	40	AGAB	
Cc1ccc(CCCN)c2ccccc12	44279641	MTHNHRBIILJNFP-UHFFFAOYSA-N	199.297	3.040	0	40	AGAB	
CCN1CCCC[C@@H]1c1ccsc1	72221690	YPZARBPDRDXPDI-LLVKDONJSA-N	195.331	3.295	0	40	AGAB	
CC(=O)c1cc(C)c(O)cc1C(C)C	88120922	NDVCTWYFPKWUFW-UHFFFAOYSA-N	192.258	3.027	0	40	AGAB	
C/C(=C/Cl)CC(C)C	387809617	KPRFTOIJLQSORE-ALCCZGGFSA-N	132.634	3.175	0	40	AGAB	
Cc1ccc(NC2CCCCC2)nc1	20011037	UBFIFUKQMCODHO-UHFFFAOYSA-N	190.290	3.135	0	40	AGAB	in-vitro
CC(C)(C)C(=O)CCc1ccccc1	37408518	ABLXCWZAGVGYGN-UHFFFAOYSA-N	190.286	3.234	0	40	AGAB	in-vitro
CCCN1CCC[C@H]1c1cccs1	72221646	DQZUGDHDGSZSHS-JTQLQIEISA-N	195.331	3.295	0	40	AGAB	
CCO[C@H](C)[C@@H]1[C@H]2CCC[C@@H](C)[C@@H]21	104152325	HTNDOHGCJIWELO-LDMBFOFVSA-N	182.307	3.094	0	40	AGAB	
Cc1ccc(-c2cc(C)ccn2)cc1	21994572	ZOIHWNNIRAGRNZ-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	in-vitro
Cc1ccc2[nH]c3ncccc3c2c1	32222085	HDJSKOXEKNZSFU-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	
FC(F)Oc1cccc(C(F)F)c1	47203406	ZZSHYNULOYSRII-UHFFFAOYSA-N	194.127	3.226	0	40	AGAB	
CC1=Cc2c(C)ccc(C)c2C1	71241983	QUQWJMKRXAQCQH-UHFFFAOYSA-N	158.244	3.263	0	40	AGAB	
CCCCCCOC(=O)CCCC	1584001	YERFHJZYNMRVLO-UHFFFAOYSA-N	186.295	3.300	0	40	AGAB	
CC[C@H](O)c1ccc2ccccc2c1	1704049	GYGXCXXVEPTSQL-ZDUSSCGKSA-N	186.254	3.283	0	40	AGAB	
CC[C@H](C)CCCCCCC(=O)O	2037148	WGKCPRZDCLXOIQ-JTQLQIEISA-N	186.295	3.458	0	40	AGAB	endogenous,in-man
Cc1ccc([C@H](N)CC(C)(C)C)s1	19969860	AZAUIIYGGCSWSQ-SECBINFHSA-N	197.347	3.493	0	40	AGAB	
Cc1ccc(Oc2cccc(N)c2)cc1	34619101	HLQWPXCRYYEKRE-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	
CC(C)(C)CNc1cc(F)ccc1F	41051090	RGADXJCJRPOKGB-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
CC1=CC(C)(C)CC(C)=C1	71795048	SZHAWDAGEJWQJK-UHFFFAOYSA-N	136.238	3.309	0	40	AGAB	
Nc1nc(C2CCCCCC2)cs1	96378707	VRDLKWAZEOESHJ-UHFFFAOYSA-N	196.319	3.163	0	40	AGAB	
CC1=CC(C)=Nc2ccc(C)cc2N1	100513289	LXMSTGIQNNQRRN-UHFFFAOYSA-N	186.258	3.417	0	40	AGAB	
CC(C)[C@@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C	209833520	SAJPMTCXGMCHRQ-UZWSLXQKSA-N	196.334	3.076	0	40	AGAB	
Fc1ccc(C(F)F)c2[nH]ccc12	575628859	DTOIHIRPGIBHKR-UHFFFAOYSA-N	185.148	3.245	0	40	AGAB	
Nc1ccccc1/C=C\c1ccccc1	4701184	BIEFDNUEROKZRA-KHPPLWFESA-N	195.265	3.439	0	40	AGAB	
CCCCCNCc1cccc(C)c1	19901239	PWCMJSHCOREYRA-UHFFFAOYSA-N	191.318	3.275	0	40	AGAB	
CCC[C@H](N)c1cc(C)sc1C	26516138	KZZFQFIUEIIIQY-JTQLQIEISA-N	183.320	3.165	0	40	AGAB	
CC(C)(C)Sc1ccc(CO)cc1	36466953	FWIQXERLOIUQBV-UHFFFAOYSA-N	196.315	3.070	0	40	AGAB	
Cc1ccc([C@H]2C=CCCC2)cn1	45028386	WAZNOSRDMRPCON-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
Sc1cccc(OCC2CCC2)c1	72210062	TUWFNDRWNLZBTD-UHFFFAOYSA-N	194.299	3.154	0	40	AGAB	
CC(C)(CC(=O)O)C1CCCCC1	83823007	JCXGQIWLPQIURF-UHFFFAOYSA-N	184.279	3.068	0	40	AGAB	in-vitro
C=Cc1nc(-c2ccccc2)oc1C	197894381	RRRFYHORHJQEDV-UHFFFAOYSA-N	185.226	3.293	0	40	AGAB	
CCOc1ccccc1C(F)F	1857793699	NMEPMRQAIWUNGS-UHFFFAOYSA-N	172.174	3.023	0	40	AGAB	
CC(C)C[C@H](C)C(C)C	2019395	ODGLTLJZCVNPBU-VIFPVBQESA-N	128.259	3.325	0	40	AGAB	
CC1=C[C@H]2C[C@H]1[C@H]1C(C)=CC[C@@H]21	100075506	NUAKIPFPYYHNLG-YFKTTZPYSA-N	160.260	3.165	0	40	AGAB	
CCCCN1CCCC[Si](C)(C)C1	195760997	WVKUHJNRURFCDM-UHFFFAOYSA-N	199.414	3.130	0	40	AGAB	
CC1(C)CCCOc2ccccc21	1627192	HBWFATVIUBLIDD-UHFFFAOYSA-N	176.259	3.137	0	40	AGAB	
CC(=O)[C@H](C)Sc1ccc(C)cc1	34980657	ODEBWTNESAHBSZ-JTQLQIEISA-N	194.299	3.065	0	40	AGAB	
Cc1cc(C)cc([C@@](C)(O)C(C)C)c1	37745899	DDHCHOQIARMMAP-ZDUSSCGKSA-N	192.302	3.167	0	40	AGAB	
CC(=O)c1cc2sccc2s1	75279315	PVDWFFQLTUGTCK-UHFFFAOYSA-N	182.269	3.165	0	40	AGAB	
Fc1cccc(NCC2CCC2)c1	83838278	NWCWPPPBKWIHIX-UHFFFAOYSA-N	179.238	3.038	0	40	AGAB	
Clc1ccc(-c2cccs2)nc1	85385168	KCKZFOZOLSPWEK-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
Oc1ccc(Cl)c(F)c1C(F)F	575629396	VNGSVVLNYCVESP-UHFFFAOYSA-N	196.555	3.122	0	40	AGAB	
C/C=C(/C)c1ccccc1	1765209	UGUYQBMBIJFNRM-OQFOIZHKSA-N	132.206	3.110	0	40	AGAB	
CCCCCNCc1ccc(C)cc1	7261302	VFWFEBPPAFNYGI-UHFFFAOYSA-N	191.318	3.275	0	40	AGAB	
C/C=C/[C@H]1OC[C@@H](CC)[C@@H](CCC)O1	4410323	ZBUDOBDQRRGWFF-PGVOORFISA-N	198.306	3.130	0	40	AGAB	
CCCCN[C@H](C)c1ccc(C)o1	19907018	AKZGSNHKFAIWDO-SNVBAGLBSA-N	181.279	3.039	0	40	AGAB	
Cc1ccccc1-c1ccccc1C=O	1258066	SEEYJCMPEVOYTF-UHFFFAOYSA-N	196.249	3.475	0	40	AGAB	in-vitro
Cc1ccc(C2(O)CCCCC2)cc1	1693732	OBMCONSUAQQHNK-UHFFFAOYSA-N	190.286	3.147	0	40	AGAB	in-vitro
CC(C)CC1CCCC1	1699564	DPUYDFJBHDYVQM-UHFFFAOYSA-N	126.243	3.223	0	40	AGAB	
CC(C)(C)[C@H](N)CC1CCCCC1	53819237	FEWAYFMACVGCPY-LLVKDONJSA-N	183.339	3.330	0	40	AGAB	in-vitro
Cc1cc(-c2ccccc2)ccc1CO	95933654	MVILTXHBRVVOMU-UHFFFAOYSA-N	198.265	3.154	0	40	AGAB	
c1ccc2c(c1)C1[C@H]3C[C@@H]3C2[C@H]2C[C@H]12	101037017	VXBMGZFCYJQSED-JGSSPKSQSA-N	182.266	3.153	0	40	AGAB	
Cc1cccc(F)c1-c1ccc[nH]1	953049684	GXUHVCVSCVJRAE-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
CCc1ccc(C(C)C)cc1	2038007	GUUDUUDWUWUTPD-UHFFFAOYSA-N	148.249	3.372	0	40	AGAB	
O=Cc1cc2c(Cl)cccc2s1	32911315	NSKSTUZQSQFGOH-UHFFFAOYSA-N	196.658	3.367	0	40	AGAB	
Cc1cccc2c1-c1ccccc1C2=O	1853558	QCVMLXNTSUFLGI-UHFFFAOYSA-N	194.233	3.206	0	40	AGAB	
CCC[C@H](C)Nc1cccc(OC)c1	19964198	NPRLLOFUHBQGOV-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
C[C@]12CC[C@@H](CC1(Cl)Cl)C2	102962320	KEBQSKUALBYPQJ-RNFRBKRXSA-N	179.090	3.370	0	40	AGAB	
CC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1	1387756	UBHKMDYUOAVGAN-WDEREUQCSA-N	194.661	3.033	0	40	AGAB	
CCC/C=C/COC(=O)/C=C/CCC	33843276	QZZVRWSUQQJJOS-FIFLTTCUSA-N	196.290	3.242	0	40	AGAB	
Clc1cc2ncoc2cc1Cl	59512276	LMICINUYKWISNU-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
c1onc2c1C1C[C@H]3CC2C[C@H](C1)C3	104209232	QMVUIWCBXDLNMD-DKEVHCRPSA-N	189.258	3.066	0	40	AGAB	
CCC(C)(C)NCc1cccc(F)c1	19879722	ZTNXZTJWEBWMNK-UHFFFAOYSA-N	195.281	3.104	0	40	AGAB	
CN[C@@H](c1ccc(Cl)cc1)C(C)C	35464149	KXXFQVGLKDXISC-LLVKDONJSA-N	197.709	3.257	0	40	AGAB	
CC(=O)c1cc2cc(C)c(C)cc2o1	40175359	IGXOMTVOOXTCKI-UHFFFAOYSA-N	188.226	3.252	0	40	AGAB	in-vitro
CCCC(=O)Oc1cccc(C)c1C	363978	VNBUTQXTVRUSJE-UHFFFAOYSA-N	192.258	3.009	0	40	AGAB	
O=Cc1ccc2[nH]c3ccccc3c2c1	3641069	WRBOHOGDAJPJOQ-UHFFFAOYSA-N	195.221	3.134	0	40	AGAB	endogenous,in-man
CC(=O)OC1=CC[C@H](C(C)(C)C)CC1	5106037	DZSCZHURQCICTK-JTQLQIEISA-N	196.290	3.280	0	40	AGAB	
Clc1ccc(-c2cccnc2)s1	45028337	ICAMVATULJAWLY-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
CCC[C@](C)(O)c1cccc(F)c1C	95739352	NDQZMZXFQQJGSG-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
CCC[C@H](O)c1ccccc1Cl	1711244	VASJARALQVZALI-JTQLQIEISA-N	184.666	3.174	0	40	AGAB	
CC[C@H](C)Nc1ccc(C)cc1	19772140	GVXNRFKKOMDDKG-JTQLQIEISA-N	163.264	3.205	0	40	AGAB	
CC[C@H](C)N[C@H](C)c1ccccc1C	19882507	RIERGJCKGMBCCB-NWDGAFQWSA-N	191.318	3.444	0	40	AGAB	
CCCCNCc1cc(C)ccc1C	37854444	CQWNAWIGKNEHMR-UHFFFAOYSA-N	191.318	3.193	0	40	AGAB	
C/C=C/CCC(=O)c1ccccc1	5566335	KWNKUESVQADQHH-NSCUHMNNSA-N	174.243	3.226	0	40	AGAB	
CCC(C)(C)NCc1ccc(F)cc1	13717866	OMFWKFGAVYHQMD-UHFFFAOYSA-N	195.281	3.104	0	40	AGAB	
O[C@H](c1cccc(F)c1)C1CCCC1	37464451	YJXHONVUEUPTHT-LBPRGKRZSA-N	194.249	3.049	0	40	AGAB	
CCCCc1ccc(NC(C)=O)s1	72226031	OYANGNIDTMBHSH-UHFFFAOYSA-N	197.303	3.049	0	40	AGAB	
CCCC(=S)Nc1ccccc1	5523197	JDULNJWSALODPB-UHFFFAOYSA-N	179.288	3.226	0	40	AGAB	
CCOC(=O)C[C@H](C)CCC=C(C)C	15120815	UAIOJGGMISJMMY-LLVKDONJSA-N	198.306	3.322	0	40	AGAB	
O=C1CC[C@@H](c2cccc(Cl)c2)C1	32009089	MAFXUOFXJARAPN-SECBINFHSA-N	194.661	3.177	0	40	AGAB	in-vitro
Cc1ccc(C)c([C@@](C)(O)C(C)C)c1	50014391	APRAPVBTCACGPU-ZDUSSCGKSA-N	192.302	3.167	0	40	AGAB	
COc1ccc2cc(C)ccc2c1	66351855	JWXYEXKKOMBZBH-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
COc1ccc(Cl)cc1SC	95729836	KKLCSMBIJACPQM-UHFFFAOYSA-N	188.679	3.071	0	40	AGAB	
CCC[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C	103210363	PQKSAERIZYKDEB-GIPNMCIBSA-N	194.318	3.428	0	40	AGAB	
Cc1ccccc1NC[C@@H]1CC[C@H]1C	256054262	VQEWBLPULVLCPJ-PWSUYJOCSA-N	189.302	3.453	0	40	AGAB	
CC[C@@H](C)NCc1ccc(F)cc1C	50569007	IBNODXWMIGISEF-SNVBAGLBSA-N	195.281	3.022	0	40	AGAB	
CC(=O)c1c(C)cc2cccccc1-2	85223654	LAEMMWWSHFJJFS-UHFFFAOYSA-N	184.238	3.302	0	40	AGAB	
CCC[C@](C)(O)c1cccc(CC)c1	93097644	SBCDVVSPCOAOHS-ZDUSSCGKSA-N	192.302	3.257	0	40	AGAB	
CC[C@@H](O)c1ccc(Cl)cc1C	95729401	YQKQRCCTGXJEIY-SNVBAGLBSA-N	184.666	3.092	0	40	AGAB	
Fc1ccc(Cl)c2ncccc12	104467087	LBYJRVZCGDZRCP-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
Fc1ccc2c3c(cccc13)C=C2	2539115	PHZMHQUNNJNUGP-UHFFFAOYSA-N	170.186	3.463	0	40	AGAB	
CP(C)CCCCP(C)C	2572420	FNAYAXPWEKXHQU-UHFFFAOYSA-N	178.196	3.250	0	40	AGAB	
Cc1cc(O)c(C(C)(C)C)cc1N=O	31623565	ADSFEUISZHRJTO-UHFFFAOYSA-N	193.246	3.396	0	40	AGAB	
Cc1cc(C)cc(-c2ccccn2)c1	78418786	TYGDOTIDCKHYET-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
Cn1ccc2cc(C3CC3)ccc21	143310989	ZAURROWVRKXXRG-UHFFFAOYSA-N	171.243	3.056	0	40	AGAB	
CCCCCNCCc1ccccc1	10474820	QHFQOMTWWHDQPQ-UHFFFAOYSA-N	191.318	3.009	0	40	AGAB	
Fc1cc(Cl)cc(C2CC2)c1	224182710	QAHCZMOYKPFQCY-UHFFFAOYSA-N	170.614	3.357	0	40	AGAB	
Cc1c(C(C)C)oc2c1[C@@H](O)CCC2	575422747	IVZLDMRICKIBOS-VIFPVBQESA-N	194.274	3.081	0	40	AGAB	
CCc1ccc(C=C(C)C)nc1	1691554	KALRVSKYLGGRMY-UHFFFAOYSA-N	161.248	3.067	0	40	AGAB	
CC[C@@H](C)Nc1cc(C)ccc1F	20471619	CYEIQQKNVAOWMH-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
Cc1ccc(-c2ccc(C)cn2)cc1	33608791	PTBRNAVGPWOGSE-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
Cc1ccnc2ccc(Cl)cc12	39258918	NPPPLXJXZOCDHJ-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	in-vitro
Fc1ccc(-n2cccc2)cc1Cl	95933	OTUVMHBKQQMSKB-UHFFFAOYSA-N	195.624	3.270	0	40	AGAB	
CCCc1nc2ccccc2n1CC	572351	PCWKIKJDJYTPFP-UHFFFAOYSA-N	188.274	3.009	0	40	AGAB	
c1ccc([C@@H]2N[C@H]2c2ccccc2)cc1	1686013	OIVRMEOAUMQHAQ-KBPBESRZSA-N	195.265	3.072	0	40	AGAB	
C=Cc1c(F)cccc1Cl	82762120	QZJOXVRGPDLFBA-UHFFFAOYSA-N	156.587	3.122	0	40	AGAB	in-vitro
CC(C)[C@@H](C)N[C@@H]1CCC[C@@H](C)C1	101550940	OLTGEHMMQVEMTP-IJLUTSLNSA-N	183.339	3.199	0	40	AGAB	
Clc1ccc2c(c1)CCCC2	106181624	NPGSSYDNCMYGPK-UHFFFAOYSA-N	166.651	3.219	0	40	AGAB	
c1cncc(-c2ccc3[nH]ccc3c2)c1	36387543	KOUOYJYRICGOSC-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
Cc1ccc(Cl)c([C@@H]2CCCN2)c1	72201717	JPODNSQCQXXELK-NSHDSACASA-N	195.693	3.073	0	40	AGAB	
O=C(O)c1ccc(C2CCCC2)cc1	5945065	URANGAMHASGWGX-UHFFFAOYSA-N	190.242	3.042	0	40	AGAB	in-vitro
c1cnc2ccc(-n3cccc3)cc2c1	6414429	ZXJODSVJBILAON-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
CCc1ccc2[nH]ccc(=S)c2c1	62719715	VDVIKNCNYZARAS-UHFFFAOYSA-N	189.283	3.460	0	40	AGAB	
C1=C[C@H]2c3ccccc3[C@@H]1C21CC1	68571821	YWPLUGLFBKYCSY-TXEJJXNPSA-N	168.239	3.217	0	40	AGAB	
CC[C@H](C)C[C@H](C)CC	72099236	DZJTZGHZAWTWGA-DTORHVGOSA-N	128.259	3.469	0	40	AGAB	
Cc1c(F)cccc1C(=O)CC(C)C	95739488	NEIMCFQJPVLEJE-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
Cc1cc(OCC(C)C)ccc1S	95740028	KYTQMFPMXPQLGZ-UHFFFAOYSA-N	196.315	3.319	0	40	AGAB	
CCCCC[C@H](CC)CC(=O)O	2570871	DGZZHLSSAUIDSX-VIFPVBQESA-N	172.268	3.068	0	40	AGAB	
CC1=C(/C=C\[C@@H](C)O)C(C)(C)CCC1	32151134	CNOPDZWOYFOHGN-SKVAFPRGSA-N	194.318	3.450	0	40	AGAB	
Cc1cccc2[nH]c(CC(C)C)nc12	70234929	VSQXQIRKVMGZTK-UHFFFAOYSA-N	188.274	3.070	0	40	AGAB	
CO[C@@H](CC(C)C)c1cccc(N)c1	72210080	JRUKGXHOBFUJSN-LBPRGKRZSA-N	193.290	3.002	0	40	AGAB	
CC[C@H](C)CNc1ccccc1OC	20086893	KSYUOWDKOTYTCC-JTQLQIEISA-N	193.290	3.153	0	40	AGAB	
C[C@@H]1CC2=C(CCCO2)[C@H](C)C1	1868556	NEBZURVUZFLFCA-DTWKUNHWSA-N	166.264	3.117	0	40	AGAB	
Cc1cccc(C)c1N1CCCCC1	5161179	AHWKTAIPEJXMBF-UHFFFAOYSA-N	189.302	3.294	0	40	AGAB	
CC[C@H](NC(C)C)c1ccc(C)cc1	19880839	NLFRSBFQRGSFRK-ZDUSSCGKSA-N	191.318	3.444	0	40	AGAB	
O=Cc1ccc(C2CCCC2)cc1	33506551	PYEFFBOZWVJKEU-UHFFFAOYSA-N	174.243	3.157	0	40	AGAB	in-vitro
CC(=O)CCSc1ccccc1C	37666107	JOIKFAHOSVWZCG-UHFFFAOYSA-N	194.299	3.066	0	40	AGAB	
Clc1cc(Cl)c2ocnc2c1	62520519	LMZHSPFHCFMDRS-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
Cc1c(F)cccc1C(=O)C1CCC1	306943211	VAYRECDTHYWLCM-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
CCC(C)(C)C(C)C	1713445	OKVWYBALHQFVFP-UHFFFAOYSA-N	114.232	3.079	0	40	AGAB	
CCCC[C@@H](CC)C[C@@H](O)CC	5225313	DWMKGYOHPSYFCS-MNOVXSKESA-N	172.312	3.364	0	40	AGAB	
CCNc1cccc(C(F)(F)F)c1	19772299	NKVRBCWUWUEDLT-UHFFFAOYSA-N	189.180	3.137	0	40	AGAB	
CCCC[C@@H](CC)C[C@@H]1CCNC1	42784161	PHZDGGKMKGOWTA-NEPJUHHUSA-N	183.339	3.202	0	40	AGAB	
CC(C)CC[C@@H]1CC[C@@H]2C[C@H]2C1=O	242574975	NNNPNVBSMGVVOB-GMTAPVOTSA-N	180.291	3.038	0	40	AGAB	
CC[C@@H](C)[C@@H](C)C(C)C	2040185	RUTNOQHQISEBGT-BDAKNGLRSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
CCCCC1=CCCC1	2528238	MHIRRFYTMFZXHD-UHFFFAOYSA-N	124.227	3.287	0	40	AGAB	
CC1=[N+](C)c2ccc(C)cc2C1(C)C	3198276	QKBPBKKNUVULPT-UHFFFAOYSA-N	188.294	3.021	0	40	AGAB	
CCNc1cccc(-c2ccncc2)c1	34071727	RXSMICOBTGUPLS-UHFFFAOYSA-N	198.269	3.180	0	40	AGAB	in-vitro
CCC(F)(F)c1c(F)cccc1F	66330579	OITQKIWJAPLQOU-UHFFFAOYSA-N	192.155	3.467	0	40	AGAB	
Cc1ccncc1C(=O)CCC(C)C	85440817	VWXYZABTXYHYQS-UHFFFAOYSA-N	191.274	3.009	0	40	AGAB	
CCC[C@](C)(O)c1ccc(C)cc1C	86336417	VTOUBPDFPUPGBV-ZDUSSCGKSA-N	192.302	3.311	0	40	AGAB	
[C-]#[N+]c1cccc(Cl)c1F	95686670	CESOLZCXGDTJAH-UHFFFAOYSA-N	155.559	3.030	0	40	AGAB	
Oc1ccc([C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100937503	JMOZKVLKCGVOAR-XWIASGKRSA-N	188.270	3.296	0	40	AGAB	
Oc1ccc([C@@H]2C[C@@H]3CC[C@H]2C3)cc1	102769971	JMOZKVLKCGVOAR-CDMKHQONSA-N	188.270	3.296	0	40	AGAB	
CC(C)C1=C(O)C[C@H](C)C=C1	143100908	PGZNALODPGCJDR-MRVPVSSYSA-N	152.237	3.051	0	40	AGAB	
C[C@@H]1C[C@@H](C)c2ccccc21	1680792	IIJUYSSJMAITHJ-RKDXNWHRSA-N	146.233	3.297	0	40	AGAB	
CC(C)c1cc(F)ccc1F	75838810	MXPSJOUWGDSBPZ-UHFFFAOYSA-N	156.175	3.088	0	40	AGAB	
CCCN[C@H](C)c1ccn(C(C)C)c1	78405948	WTAYIWANSQNYCC-LLVKDONJSA-N	194.322	3.130	0	40	AGAB	
CCC[C@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366332	PQKSAERIZYKDEB-NRUUGDAUSA-N	194.318	3.428	0	40	AGAB	
FC(F)c1cnccc1C(F)(F)F	238560543	YVZATTJZEGIUDN-UHFFFAOYSA-N	197.106	3.038	0	40	AGAB	
Cc1ccc(CNc2ccccn2)cc1	96787	OCTICYCGZSQLOX-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	in-vitro
Cc1ccc(-c2ccccc2)nc1C	1430547	XNULOZZMFMHFSE-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CC(C)[C@H](C)N[C@@H](C)c1cccs1	20148333	UZIQEUHYLKMDOL-UWVGGRQHSA-N	197.347	3.443	0	40	AGAB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC1CC1	22147446	BIPLQSUPZWDUMA-RTXFEEFZSA-N	195.350	3.199	0	40	AGAB	
Cc1cc([C@@H]2C=CCCC2)ccn1	45028389	QWMKDIZYMOJOPB-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
C[C@@H](c1ccccc1)N1C[C@H]2C=C[C@H]1C2	102226217	ZFTGYVZYKWHOPY-OBJOEFQTSA-N	199.297	3.008	0	40	AGAB	
Cc1c2c(nc3ccccc13)CCCC2	6714360	FJZQWQWRMWKFBN-UHFFFAOYSA-N	197.281	3.422	0	40	AGAB	
C/C=C/CC1(C/C=C/C)CCCN1	12284802	KFYPKCHGNHRNAJ-GGWOSOGESA-N	179.307	3.041	0	40	AGAB	
COc1ccccc1N[C@H](C)C(C)C	19901938	TVQFAUZKQRGQQX-SNVBAGLBSA-N	193.290	3.152	0	40	AGAB	
CCCCNc1c(F)cccc1F	20359427	ZQLAEBUCKACRGN-UHFFFAOYSA-N	185.217	3.177	0	40	AGAB	
CCCCCC[C@H](C)C(=O)OCC	44082677	HRJHQOXWONBAJC-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
Cc1ccc([C@](C)(O)C(C)C)cc1C	50014245	RRVJCJCLFWFLDE-CYBMUJFWSA-N	192.302	3.167	0	40	AGAB	
CCc1ccc(C)c(Br)c1	60249371	AKZQNPQRQREPBF-UHFFFAOYSA-N	199.091	3.320	0	40	AGAB	
CCCCSc1cccc(CO)c1	85537274	GGDWECRJJYKYPS-UHFFFAOYSA-N	196.315	3.071	0	40	AGAB	
CSc1cccc(OCC(C)C)c1	95740056	UUPFQZSHYHJWJG-UHFFFAOYSA-N	196.315	3.443	0	40	AGAB	
C[C@H]1/C=C/CCCCC1	100152741	VGMAAJKEQOXIML-IWGCBNPKSA-N	124.227	3.143	0	40	AGAB	
N[C@H]1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2	3882995	RNIDTNZHNRWZFL-UHTWSYAYSA-N	191.318	3.004	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1cccs1	19882155	CXXGKFQAIYFDJC-BDAKNGLRSA-N	183.320	3.197	0	40	AGAB	
CCCCc1ccc(NCC)cc1	21502557	JBOOVUVTBJKQHQ-UHFFFAOYSA-N	177.291	3.461	0	40	AGAB	
CC1(C)OC(C)(C)c2ccccc21	38844417	XVSVGIRMJVHKHM-UHFFFAOYSA-N	176.259	3.187	0	40	AGAB	
Cc1ccc2ccccc2c1F	59280673	WIPVYRBHXGLGOP-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
O[C@@H]1CCCCC[C@H]1c1ccccc1	4800329	XFHCHXDYAKNGPJ-QWHCGFSZSA-N	190.286	3.095	0	40	AGAB	in-vitro
Nc1cccc2ccc(Cl)cc12	39212360	WKZOHSFHDCWFRP-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
Cc1cccc(NCc2ccncc2)c1	169324	PVHUUGKPAJJYPK-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CC(C)=C1C[C@H]2CC[C@@H]1C2	2534464	QHJFJYRDVNTTOT-DTWKUNHWSA-N	136.238	3.143	0	40	AGAB	
c1ccc(C2CCCCC2)nc1	31317722	HUTHUTALXJNNRS-UHFFFAOYSA-N	161.248	3.129	0	40	AGAB	
CCC[C@@H](O)c1cc(C)cc(C)c1	37746067	MWLUIZIGRXJASB-GFCCVEGCSA-N	178.275	3.137	0	40	AGAB	
C[C@@H]1CC(=O)c2ccc(Cl)cc21	39222165	ZHPCICJTYBOCBJ-ZCFIWIBFSA-N	180.634	3.030	0	40	AGAB	
FC12CC3CC(F)(C1)CC(F)(C3)C2	85412482	XYBQGLJTESAKPT-UHFFFAOYSA-N	190.208	3.109	0	40	AGAB	
Clc1ccc(-c2ccccc2)nc1	2599017	UCMPFHHXFOSHSE-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	in-vitro
N=C1SCc2ccc3ccccc3c21	4613224	BJJZXFNXJWPQLO-UHFFFAOYSA-N	199.278	3.412	0	40	AGAB	
CCCN[C@H](C)c1ccc(C)c(C)c1	19807436	BWCFEBAFUXQTER-GFCCVEGCSA-N	191.318	3.364	0	40	AGAB	
CC(C)[C@H](C)Nc1cccc(F)c1	19920784	LFFARENAVYFXOH-VIFPVBQESA-N	181.254	3.282	0	40	AGAB	
CCCCC/C=C/C=C\C(=O)OCC	31308626	OPCRGEVPIBLWAY-OCBXPSTGSA-N	196.290	3.242	0	40	AGAB	
CCOc1cccnc1-c1ccccc1	71254794	DCTCHEWSQSDJHT-UHFFFAOYSA-N	199.253	3.147	0	40	AGAB	
CC(C)(C)c1ccc(F)cc1F	113840568	NVXIZLZEEOWEQU-UHFFFAOYSA-N	170.202	3.262	0	40	AGAB	
C/C=C/CCC/C=C/C	2528323	MAMCJGWPGQJKLS-GGWOSOGESA-N	124.227	3.309	0	40	AGAB	
Cc1cc(=S)oc2ccccc12	3184474	XOUSCMHNRGQPDS-UHFFFAOYSA-N	176.240	3.471	0	40	AGAB	
N#[N+]c1c(O)ccc2ccccc12	4795896	BTCVCCDIQBKFGH-UHFFFAOYSA-O	171.179	3.030	0	40	AGAB	
Cc1ccc([C@@H](N)CC(C)(C)C)s1	19969859	AZAUIIYGGCSWSQ-VIFPVBQESA-N	197.347	3.493	0	40	AGAB	
Cc1ccc(F)cc1-c1ccccn1	95728194	OHVQXTCDMXDBNN-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCSc1cccc(F)c1C	95729737	HFTFXGICCWWNNJ-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
CCC(=O)c1cccc(F)c1Cl	161374777	PVDRAQLUUIVGIO-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
COc1cccc2c1CCCC2(C)C	4974553	CJNVZUXCGXPSND-UHFFFAOYSA-N	190.286	3.309	0	40	AGAB	
CC[C@@H](NC1CC1)c1ccc(C)cc1	21966762	LCQDEZVFDHPHFL-CYBMUJFWSA-N	189.302	3.198	0	40	AGAB	
CC(C)c1ccc2ccc(F)cc2n1	77255161	LJHUIIIUUHYEHE-UHFFFAOYSA-N	189.233	3.497	0	40	AGAB	
c1ccc2c(c1)ccn2CC1CC1	79463548	ANSALCUZCLZWSI-UHFFFAOYSA-N	171.243	3.051	0	40	AGAB	
N[C@H](CC1CCC1)c1cccc(F)c1	83840962	ORUFJHGCTSHTKD-GFCCVEGCSA-N	193.265	3.016	0	40	AGAB	
CC1=CC[C@@H](C(C)C)CC1	85432844	FAMJUFMHYAFYNU-SNVBAGLBSA-N	138.254	3.389	0	40	AGAB	in-vitro
CCC1CCC([C@@H](CC)C(=O)O)CC1	86338739	YPLIGJDAVFIULS-VQXHTEKXSA-N	198.306	3.314	0	40	AGAB	
CCC(CC)c1ccc(C(=O)O)cc1	107179348	WCTRNKQBQXROAT-UHFFFAOYSA-N	192.258	3.288	0	40	AGAB	
Nc1ccccc1C1CCCCC1	1706215	CDEGDZUMZIYNRD-UHFFFAOYSA-N	175.275	3.317	0	40	AGAB	in-vitro
CCC(CC)Oc1ccc(C)cc1N	8702579	KREQLMCQAWSZEY-UHFFFAOYSA-N	193.290	3.145	0	40	AGAB	
Cc1ccc([C@@H](C)NCC(C)C)s1	19883281	GIXBULLTZSRDQZ-SNVBAGLBSA-N	197.347	3.363	0	40	AGAB	
CC[C@H](C)Nc1cc(C)ccc1F	20471620	CYEIQQKNVAOWMH-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
CC[C@H](NC1CC1)c1ccc(C)cc1	21966768	LCQDEZVFDHPHFL-ZDUSSCGKSA-N	189.302	3.198	0	40	AGAB	
N[C@H](c1cccc(F)c1)C1CCCC1	37466111	SEVSBNYOVVORBB-LBPRGKRZSA-N	193.265	3.016	0	40	AGAB	in-vitro
CC(C)c1cc(C(C)C)c(N)cc1N	39270320	XVHFYHOBGDCOCE-UHFFFAOYSA-N	192.306	3.098	0	40	AGAB	
O=Cc1cccc(Cc2ccccc2)c1	39395629	RMOKWSUUUYFPRQ-UHFFFAOYSA-N	196.249	3.090	0	40	AGAB	in-vitro
CCCCC[C@H](CCC)COC=O	2048603	ZQUANPWTHOSILK-NSHDSACASA-N	186.295	3.156	0	40	AGAB	
CCC(=O)[C@H]1C[C@@]2(C)CC[C@@H]1C2(C)C	3846342	AXUJIBUIVAMGGL-OUJBWJOFSA-N	194.318	3.428	0	40	AGAB	
CCCOc1cccc2cccnc12	6380738	TVKMIZIQTSXZCP-UHFFFAOYSA-N	187.242	3.024	0	40	AGAB	
O=C1CCCCC1=Cc1ccccc1	12359989	VCDPHYIZVFJQCD-UHFFFAOYSA-N	186.254	3.213	0	40	AGAB	
C[C@H]1[C@@H]2CC[C@@H](C2)C1(C)C	95936449	XETQTCAMTVHYPO-YIZRAAEISA-N	138.254	3.079	0	40	AGAB	
CCC(CC)c1cccc(C(=O)O)c1	107179344	GWWWYAUIFRHGME-UHFFFAOYSA-N	192.258	3.288	0	40	AGAB	
O[C@@H]1CCCC[C@@H]1C1=CCCCC1	2289123	AWDPUMYRKBQMIL-VXGBXAGGSA-N	180.291	3.038	0	40	AGAB	
CCCCCN(CCCCC)N=O	4808187	OELWBYBVFOLSTA-UHFFFAOYSA-N	186.299	3.350	0	40	AGAB	in-vitro
CC[C@@H](C)CNc1cc(F)ccc1F	21504882	CTJJVOZJCBXHEW-MRVPVSSYSA-N	199.244	3.423	0	40	AGAB	
O=C1c2ccccc2[C@@H]2CCCC[C@@H]12	32222878	MOLIPKPQUNOLPS-CMPLNLGQSA-N	186.254	3.157	0	40	AGAB	
CCCCn1cc(C(C)C)cc1C=O	78404732	PYDPXNGIHJCNBV-UHFFFAOYSA-N	193.290	3.224	0	40	AGAB	
CCC/C(C)=C(\O)c1ccccc1N	104113622	UQGBBDBHAWTKCN-XFXZXTDPSA-N	191.274	3.358	0	40	AGAB	
N[C@H](c1cccc2ccccc12)C1CC1	3739175	JBORQMMLVDXKRU-AWEZNQCLSA-N	197.281	3.250	0	40	AGAB	
S=c1[nH]c(-c2ccccc2)co1	36532697	ADWVAVYROMEPCK-UHFFFAOYSA-N	177.228	3.004	0	40	AGAB	in-vitro
CC(C)N1CCCC[C@@H]1c1ccco1	72221561	AFGWQQQZQPMQLC-LLVKDONJSA-N	193.290	3.215	0	40	AGAB	
CCCC1CC(CNC2CCCC2)C1	85392886	VPAITAAGFUSGBZ-UHFFFAOYSA-N	195.350	3.345	0	40	AGAB	
OC1=C[C@@H](C2CCCCC2)CC(O)=C1	104322173	NXQQGUQXPDHQNR-SNVBAGLBSA-N	194.274	3.470	0	40	AGAB	
Cc1cc(-c2cccs2)[nH]c1S	5361432	ZWWIKIZUWWNUQJ-UHFFFAOYSA-N	195.312	3.340	0	40	AGAB	
Cc1ccc(C2(N)CCCCC2)cc1	28966619	WJYHWINVMQDINN-UHFFFAOYSA-N	189.302	3.113	0	40	AGAB	
CCC(=O)CSc1ccccc1C	50182037	AEQDOIPMETZNOU-UHFFFAOYSA-N	194.299	3.066	0	40	AGAB	
CC(C)c1ccc(C(=O)O)cc1Cl	83822492	QQTIONOTZKDOIE-UHFFFAOYSA-N	198.649	3.162	0	40	AGAB	in-vitro
CC/C=C/C(F)(F)C(F)(F)F	98210402	OMAARJTUVXLDEL-ONEGZZNKSA-N	174.112	3.150	0	40	AGAB	
CC[C@H](NCC(C)C)c1ccccc1	19883011	CHKAGFZILMAFOC-ZDUSSCGKSA-N	191.318	3.383	0	40	AGAB	
CC[C@@H](CC1CCCCC1)C(=O)O	40377754	GDZWTZDSOFTWKE-JTQLQIEISA-N	184.279	3.068	0	40	AGAB	in-vitro
C1CCC2(CC1)C[C@H]1CCCC[C@H]1N2	40449218	DTFFTLWVGDLLNN-VXGBXAGGSA-N	193.334	3.241	0	40	AGAB	
CCCCOc1ccc(S)c(C)c1	95740026	FWHBOUOLIINVTC-UHFFFAOYSA-N	196.315	3.463	0	40	AGAB	
CC(C)C(=O)c1ccc(Cl)s1	1692674	MMYJFXVHHWBBJX-UHFFFAOYSA-N	188.679	3.240	0	40	AGAB	
CCC(C)(C)C(=O)c1cccc(F)c1	2514192	CCHZNRKLSQSJCT-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)NCc1ccc2ccccc2c1	19880344	TWSYFYMXABOVNG-UHFFFAOYSA-N	199.297	3.338	0	40	AGAB	
CC/C=C(\C)[C@@H](O)c1ccccc1	39168480	ANDAZVSNUHFXNE-OFFHKIPUSA-N	176.259	3.076	0	40	AGAB	
CC(C)=C1[C@@H]2CC[C@@H]1[C@H]1CSC[C@H]21	104116987	BDOXSAODBITTLT-GWOFURMSSA-N	194.343	3.342	0	40	AGAB	
CC(C)(C)c1cccc(F)c1F	139719808	ZHIZHRKDMNLGRP-UHFFFAOYSA-N	170.202	3.262	0	40	AGAB	
CCCCc1ccc(C=O)n1CCC	226026480	MLMWXHFTKYHIPW-UHFFFAOYSA-N	193.290	3.053	0	40	AGAB	
CC(C)CN[C@@H](C)c1cccc(F)c1	19883253	AGXWQAVOQYXJAW-JTQLQIEISA-N	195.281	3.132	0	40	AGAB	
CC(C)C[C@H](C)NCc1cccs1	20139003	DZFYHIMBALRLED-JTQLQIEISA-N	197.347	3.272	0	40	AGAB	
CCOC1=Nc2ccccc2CCC1	22341826	KZXJHQYIGRFGJH-UHFFFAOYSA-N	189.258	3.089	0	40	AGAB	
CC(=O)c1oc2ccc(F)cc2c1C	36924211	SWAJQEULEJDZFP-UHFFFAOYSA-N	192.189	3.083	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(F)c(F)c1	36941569	OICIQYDWHSQTDI-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
COc1ccc2sc(C)cc2c1	39191715	QQJAUEMCFASVFH-UHFFFAOYSA-N	178.256	3.218	0	40	AGAB	
CC/C(C)=C\C(C)(C)C	59102193	DPFRBPJIKDMNCN-FPLPWBNLSA-N	126.243	3.389	0	40	AGAB	
FC(Cl)(Cl)c1ccccc1	1846608	OMEURKZGLJYCGS-UHFFFAOYSA-N	179.021	3.244	0	40	AGAB	
c1ccc2c(-c3ncc[nH]3)cccc2c1	54439458	XSBINRYSUHFKST-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
CCOCc1c(C)cc(C)cc1C	1664062	CKNWQGUREDOPBC-UHFFFAOYSA-N	178.275	3.148	0	40	AGAB	
COc1cccc(N[C@@H](C)C(C)C)c1	19964094	VNTJIPGJYZSQQV-JTQLQIEISA-N	193.290	3.152	0	40	AGAB	
CC(C)(C)[C@@H]1CCCC[C@H]1NC1CC1	22147042	LPLVWNPRESCKGE-VXGBXAGGSA-N	195.350	3.343	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(F)cc1	36940563	ZXOUVAPVBSWUDF-QMMMGPOBSA-N	180.222	3.055	0	40	AGAB	
CCC(CC)C(=O)c1cccs1	36942542	ULSUAJCLFDTVOT-UHFFFAOYSA-N	182.288	3.367	0	40	AGAB	
Oc1ccc2[nH]c3ccccc3c2c1	6117853	ZIKXHZSORLSPCO-UHFFFAOYSA-N	183.210	3.027	0	40	AGAB	in-vitro
Cc1ccc([C@@H](C)NC(C)C)c(C)c1	19880780	LAKLVUHFOQUNIU-GFCCVEGCSA-N	191.318	3.362	0	40	AGAB	
O=C1CCCC[C@H](c2ccccc2)C1	34455195	JLDCLDZGNYDRKX-LBPRGKRZSA-N	188.270	3.303	0	40	AGAB	in-vitro
c1ccc2c(c1)C[C@H]1CCCC[C@@H]1N2	39208694	LDGKFQONDQVMAF-YPMHNXCESA-N	187.286	3.213	0	40	AGAB	in-vitro
CC(F)(F)c1cc(F)c(F)c(F)c1	66330558	LHKFHBOJYINWMF-UHFFFAOYSA-N	196.118	3.216	0	40	AGAB	
C[C@H]1C[C@@H]2C[C@H]1[C@@H]1C[C@H](C)C[C@H]12	71782844	YWODRIVKZDDQEI-MCNAKINOSA-N	164.292	3.325	0	40	AGAB	
CC(C)[C@@H]1CC[C@H]2CC(=O)CC[C@H]2C1	245246074	HEKJOMVJRYMUDB-WOPDTQHZSA-N	194.318	3.428	0	40	AGAB	endogenous,in-man
CCCC(=O)c1ccc(CC)cc1	5417435	OBRQGMLOHWCRLM-UHFFFAOYSA-N	176.259	3.232	0	40	AGAB	
Cc1ccc(CNCCC(C)C)cc1	13717807	BJBLWUAGRUHRPB-UHFFFAOYSA-N	191.318	3.131	0	40	AGAB	
CC[C@H](C)NC[C@@H](C)c1ccccc1	10474937	WODPNHSKTCJCDH-NEPJUHHUSA-N	191.318	3.178	0	40	AGAB	
CC(C)(C)C1CCC(=CC(=O)O)CC1	21812300	ZFBQFTSUDMDMDU-UHFFFAOYSA-N	196.290	3.234	0	40	AGAB	
Cc1cc(=S)[nH]c2ccc(F)cc12	6556550	VALXEXSRWIMJOG-UHFFFAOYSA-N	193.246	3.345	0	40	AGAB	
CC/C(C)=C1\CC(C)(C)N=C1C	17314003	CIKOYDSGGAIVHQ-CSKARUKUSA-N	165.280	3.356	0	40	AGAB	
CC(C)(N)CCc1cccc(Cl)c1	49811833	IPQYGFKOWATKSA-UHFFFAOYSA-N	197.709	3.010	0	40	AGAB	in-vitro
CCCC[C@@H](CC)CCCNC	52948980	NNFOFJTWZPEMHP-LLVKDONJSA-N	171.328	3.202	0	40	AGAB	
CC(C)CCOc1cccc(S)c1	95730623	UQXVJZFWLKOCJQ-UHFFFAOYSA-N	196.315	3.400	0	40	AGAB	
CC(C)(O)CC(C)(C)c1ccccc1	1587734	KQSZRLQXRKZELT-UHFFFAOYSA-N	192.302	3.125	0	40	AGAB	in-vitro
CCCCCC(F)(F)F	64370145	XRKOOHTZZDPJNE-UHFFFAOYSA-N	140.148	3.129	0	40	AGAB	in-vitro
CSc1ccc(C(=O)C2CC2)cc1	2514273	BQBFVDZHFJWWEN-UHFFFAOYSA-N	192.283	3.001	0	40	AGAB	
CCCn1c(C)cc2ccccc21	6629777	CRIZIHFOTBNVSZ-UHFFFAOYSA-N	173.259	3.360	0	40	AGAB	
CC[C@H](C)[C@@H](N)c1ccc(Cl)cc1	19804100	WHVMBRDHYOGMIZ-GZMMTYOYSA-N	197.709	3.386	0	40	AGAB	in-vitro
CCC[C@@H](O)c1ccc(Cl)c(C)c1	74369985	PNQAKFKTUHOWTC-LLVKDONJSA-N	198.693	3.482	0	40	AGAB	
Cc1cccc(C)c1CNCC(C)C	83341707	MQBFEQZMSRAXRZ-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	
Cc1cccc2nccc(Cl)c12	91366078	UCSWAUFCOHKRMT-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	in-vitro
CC(C)c1nc(C2CC2)cs1	95093903	MXNZCBDWXJFYOE-UHFFFAOYSA-N	167.277	3.144	0	40	AGAB	
CCC[C@H](C)C(C)(C)C	2018312	CBVFSZDQEHBJEQ-QMMMGPOBSA-N	128.259	3.469	0	40	AGAB	
C[C@@H]1CCCC[C@H]1NC1CCCCC1	19878887	IPQRVOIHJBWUEL-DGCLKSJQSA-N	195.350	3.487	0	40	AGAB	
CC[C@](C)(O)c1ccccc1C(C)C	95738989	LYTOOPPDIXHHHL-ZDUSSCGKSA-N	192.302	3.428	0	40	AGAB	
CCCCCOC(=S)CCC	201548444	KJYPMTSISFCKIJ-UHFFFAOYSA-N	174.309	3.321	0	40	AGAB	
CC1=CCC[C@H]1[C@@H]1C=CCC1	1767956	IORTWXYCOPPNIZ-GHMZBOCLSA-N	148.249	3.309	0	40	AGAB	
Sc1cccc2cccc(S)c12	33799829	GMHNWMFGZBBHPP-UHFFFAOYSA-N	192.308	3.417	0	40	AGAB	
CCO[C@@H](CC)c1ccc(S)cc1	72220245	CADWZQTXHZNQNJ-NSHDSACASA-N	196.315	3.463	0	40	AGAB	
Cc1cc(C)c2c(n1)[nH]c1ccccc12	11919378	BZDDKRSSKMTRDZ-UHFFFAOYSA-N	196.253	3.333	0	40	AGAB	in-vitro
CC(C)(C)SCCc1ccncc1	13228312	VZMAGTMHOFOXKM-UHFFFAOYSA-N	195.331	3.156	0	40	AGAB	
CC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	32009101	HIEVOMXOJBBJHH-QWRGUYRKSA-N	194.661	3.033	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)C1CCCCC1	37186533	HXQSJDWEPJZLCU-MNOVXSKESA-N	183.339	3.343	0	40	AGAB	
CC(C)CCCCNCC(C)(C)C	72221205	KTUHGONAVMXUQS-UHFFFAOYSA-N	185.355	3.448	0	40	AGAB	
CC1(C)CCS/C1=C/Cl	104515504	QQSXTMLFQWYVGD-AATRIKPKSA-N	162.685	3.230	0	40	AGAB	
C/C=C/[C@@H](C)C(=O)OCCCCCC	2547591	BSKRYZBCMPUFRS-FZPLPXEFSA-N	198.306	3.322	0	40	AGAB	
CC[C@H](C)CNc1cc(F)cc(F)c1	21018415	XKOCHWIBDAMFCL-QMMMGPOBSA-N	199.244	3.423	0	40	AGAB	
C[C@@H]1CC(C)(C)Nc2cc(O)ccc21	82136536	MCKAOOXNVONPCG-MRVPVSSYSA-N	191.274	3.090	0	40	AGAB	
CCCc1ncc(CCC)c(Cl)n1	96529186	ZVDLRYPJTZSPQD-UHFFFAOYSA-N	198.697	3.035	0	40	AGAB	
CC(C)(C)[C@H]1CNc2ccccc21	98095373	UGMHCUGSEVODRD-JTQLQIEISA-N	175.275	3.242	0	40	AGAB	in-vitro
CC1=CC(C)(C)Nc2c(F)cccc21	199808667	OPQVLHRIRNTBMZ-UHFFFAOYSA-N	191.249	3.433	0	40	AGAB	
CCCCN[C@H](C)Cc1ccccc1	1656355	VIAVBPFRYASSKF-GFCCVEGCSA-N	191.318	3.007	0	40	AGAB	
CCC[C@@H](C)C(C)(C)C	2018311	CBVFSZDQEHBJEQ-MRVPVSSYSA-N	128.259	3.469	0	40	AGAB	
Cc1cccc(CN[C@H](C)C(C)C)c1	20134114	IQWAYWVWZXNIPH-GFCCVEGCSA-N	191.318	3.129	0	40	AGAB	
C[C@H]1CCCCN1Cc1ccccc1	34541049	IGOHZRWAEINEMC-LBPRGKRZSA-N	189.302	3.061	0	40	AGAB	
CC[C@H](N)CCC1CCCCC1	36683971	XETZAXSJKQDQDH-NSHDSACASA-N	169.312	3.084	0	40	AGAB	in-vitro
CC[C@@H](C)N[C@H](C)C1CCCCC1	37186535	HXQSJDWEPJZLCU-GHMZBOCLSA-N	183.339	3.343	0	40	AGAB	
O=C1CCCCc2c1[nH]c1ccccc21	61714999	PHIOOOPODSRCSJ-UHFFFAOYSA-N	199.253	3.077	0	40	AGAB	biogenic
C[C@@H](O)c1cc(Cl)cc(Cl)c1	62719897	URTUBSJCDSAWGE-RXMQYKEDSA-N	191.057	3.047	0	40	AGAB	
CC(C)(C)[C@H]1CNc2ccccc2C1	71049670	PIIMDIGMTSIGDL-LLVKDONJSA-N	189.302	3.317	0	40	AGAB	
CN(C)c1ccc(-c2ccccc2)cc1	1688882	CYCPXOQAYQJEBC-UHFFFAOYSA-N	197.281	3.420	0	40	AGAB	
CCCCCC[C@H](O)[C@H](C)CC	2508100	SBMFCRFCWMMVQC-MNOVXSKESA-N	172.312	3.364	0	40	AGAB	
CC1=C[C@H]2[C@@H]3C[C@@H](C=C3C)[C@H]2C1	71789833	IYQYZZHQSZMZIG-KKOKHZNYSA-N	160.260	3.165	0	40	AGAB	
Cc1ccc(CNC2CCCCC2)o1	798149	NQTVZPSKHVADEH-UHFFFAOYSA-N	193.290	3.010	0	40	AGAB	
Cc1ccccc1CNc1cccnc1	19884136	RQOLPZYDNORSCL-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CCCC(=O)c1ccc(O)c(Cl)c1	41209589	WCEAOVHOUWMGEC-UHFFFAOYSA-N	198.649	3.028	0	40	AGAB	
C[C@@H]1CCNc2ccc(Cl)cc21	83964581	RJXDORSIRUQBMA-SSDOTTSWSA-N	181.666	3.259	0	40	AGAB	
O=C1c2cscc2-c2ccsc21	139362884	JLCZPAGRGBHROV-UHFFFAOYSA-N	192.264	3.021	0	40	AGAB	
Cc1ccc(Cl)c(C(=O)C2CC2)c1	306276422	GXEJZXSYKCRGBM-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
FC(F)=C(F)C(F)=C(F)F	1845828	LGPPATCNSOSOQH-UHFFFAOYSA-N	162.032	3.142	0	40	AGAB	
CC(=O)[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	4411165	NZAYQHZPWLDICW-DLOVCJGASA-N	182.307	3.284	0	40	AGAB	
CSc1ccc(Cl)c(C)c1	78272032	MOOGOGTUYWIWBT-UHFFFAOYSA-N	172.680	3.370	0	40	AGAB	
CC(=O)Nc1c(C)cccc1C(C)C	140336	HRUQHSNFWGFGGR-UHFFFAOYSA-N	191.274	3.077	0	40	AGAB	
CC1=CCCc2ccccc21	3133254	NACZXFJTTCJDJR-UHFFFAOYSA-N	144.217	3.036	0	40	AGAB	
C=CCOC[C@H](CC)CCCC	5951716	KVYWKVSTXPFMNW-LLVKDONJSA-N	170.296	3.405	0	40	AGAB	
CSc1ccc(NC(C)C)cc1	19906417	KQGAQVVCQATXBR-UHFFFAOYSA-N	181.304	3.229	0	40	AGAB	
CC(C)[C@@H](C)N[C@H](C)c1cccs1	20148334	UZIQEUHYLKMDOL-NXEZZACHSA-N	197.347	3.443	0	40	AGAB	
CCC=C(CC)CC	2522766	AUJLDZJNMXNESO-UHFFFAOYSA-N	112.216	3.143	0	40	AGAB	in-vitro
CCCCCC[C@@H]1OCC[C@H](C)O1	4410598	WHAXQUXICKDLJD-WDEREUQCSA-N	186.295	3.108	0	40	AGAB	
CC(=O)c1ccc2c(c1)[C@@H]1C=C[C@H]2C1	5167620	RXNIUFYNIUAMNC-WDEREUQCSA-N	184.238	3.030	0	40	AGAB	
CCCCCNCc1ccccc1C	7261351	AHGGLNYKYYVAMO-UHFFFAOYSA-N	191.318	3.275	0	40	AGAB	
CCCCCN[C@@H]1CCCC[C@H]1C	7261373	MYAYMPPVDZMHOS-VXGBXAGGSA-N	183.339	3.345	0	40	AGAB	
O=C1c2ccccc2[C@@H]2CCCC[C@H]12	32222879	MOLIPKPQUNOLPS-JQWIXIFHSA-N	186.254	3.157	0	40	AGAB	
CCC(CC)C(=O)c1ccccc1F	87169237	MRYFKVOIAFFGGL-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)CNCCCC1CC(C)C1	242463476	DCQWZJJGQNGYCQ-UHFFFAOYSA-N	183.339	3.058	0	40	AGAB	
Fc1cc2ncccc2cc1C1CC1	1857793610	CCJQAXYWPQYAOC-UHFFFAOYSA-N	187.217	3.251	0	40	AGAB	
Cc1cc(Cl)c2ccccc2c1N	1583220	GHWBKWABPGGSQT-UHFFFAOYSA-N	191.661	3.384	0	40	AGAB	in-vitro
CCCC(=O)Nc1c(C)cccc1C	2010361	RSSCKVILFZASNT-UHFFFAOYSA-N	191.274	3.042	0	40	AGAB	
Cc1ccccc1Oc1cccc(N)c1	78644608	UKGBZDIJGCQUJD-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	
CCC[C@](C)(O)c1cc(F)ccc1C	86336494	JBPBILFGWPMTFS-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
CCCCCC(=O)OC1CCCCC1	1684883	DTNOERNOMHQUCN-UHFFFAOYSA-N	198.306	3.443	0	40	AGAB	
CC(=O)c1ccccc1C(C)C	1727548	YKILJGWOUPELQS-UHFFFAOYSA-N	162.232	3.013	0	40	AGAB	
C1=C[C@@H]2C[C@H]1C[C@H]2c1ccccc1	2534431	PGNNHYNYFLXKDZ-UHTWSYAYSA-N	170.255	3.366	0	40	AGAB	
CCc1c([C@@H](C)O)oc2ccccc12	21953026	AHPXQPLQXPMPKN-MRVPVSSYSA-N	190.242	3.049	0	40	AGAB	in-vitro
CC(=O)c1ccccc1C(C)(C)C	57935945	MKDNDFZMUIMPPY-UHFFFAOYSA-N	176.259	3.187	0	40	AGAB	in-vitro
CCC(F)(F)c1cccc(F)c1F	66330580	YVQBTNUAZFGZQQ-UHFFFAOYSA-N	192.155	3.467	0	40	AGAB	
C[Si](C)(C)N(Cl)[Si](C)(C)C	196525608	QOQJBDOYNOQRTD-UHFFFAOYSA-N	195.842	3.112	0	40	AGAB	
Nc1ccc2cc(C3CC3)ccc2c1	1857793584	VQTUEKANVSFCDJ-UHFFFAOYSA-N	183.254	3.299	0	40	AGAB	
CCC[C@@H]1CCC[C@@H]1C	1765366	ADQJFBQXLAAVQA-DTWKUNHWSA-N	126.243	3.223	0	40	AGAB	
CC[C@@H](C)NCc1ccc(C)c(F)c1	38065452	NTSOIPONZXLNSL-SNVBAGLBSA-N	195.281	3.022	0	40	AGAB	
Cc1cccnc1[C@H]1C=CCCC1	45028378	DISKJQCEDBBWOL-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(C)c(F)c1	86388865	SHAONYAZWFKARO-MRVPVSSYSA-N	194.249	3.363	0	40	AGAB	
Cc1cc(Cl)cc(C)c1C	164463160	KQAWYZZWZQHGEX-UHFFFAOYSA-N	154.640	3.265	0	40	AGAB	
Oc1ccc(Cc2cccs2)cc1	32224205	YHOIZMRUUWRATR-UHFFFAOYSA-N	190.267	3.045	0	40	AGAB	
CCCC1CCC(CC(=O)O)CC1	37743306	UIUUWKDQRHXTBV-UHFFFAOYSA-N	184.279	3.068	0	40	AGAB	
Cc1ccc(C(=O)C(C)(C)C)cc1F	52231642	HMOGEERCLLUMIH-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CSCc1ccc(F)cc1Cl	95740315	HSKOQCLVKKXXPX-UHFFFAOYSA-N	190.670	3.342	0	40	AGAB	
CSc1ccccc1C(=O)C(C)C	143773308	FYFHJVCOUXFFFL-UHFFFAOYSA-N	194.299	3.247	0	40	AGAB	
CCc1cccc(C(C)C)c1	2037515	GSLSBTNLESMZTN-UHFFFAOYSA-N	148.249	3.372	0	40	AGAB	
Cc1cccc(C)c1NCC1CC1	19738034	PRUUBJBFQCCVRI-UHFFFAOYSA-N	175.275	3.125	0	40	AGAB	
CCc1cccc(C(=O)C2CCC2)c1	167998825	JUQMIQKAEDORAE-UHFFFAOYSA-N	188.270	3.232	0	40	AGAB	
Cc1[nH]c2ccc3ncccc3c2c1C	346150	XHNDJXVUEBFYGM-UHFFFAOYSA-N	196.253	3.333	0	40	AGAB	
CCC(CC)OC(=O)c1ccccc1	1583799	JQTUTXVQBIISHZ-UHFFFAOYSA-N	192.258	3.032	0	40	AGAB	
CCN[C@@H](CC)c1ccc(C)cc1	19802232	GPQNRBJEJPCEAT-LBPRGKRZSA-N	177.291	3.056	0	40	AGAB	in-vitro
Cc1cc2[nH]c(=S)oc2cc1C	34413892	LORHQKQOLIUHTF-UHFFFAOYSA-N	179.244	3.107	0	40	AGAB	
C[C@@H]1C=C(Cl)c2ccccc21	68568809	UMSHCNGYFVHNQP-SSDOTTSWSA-N	164.635	3.383	0	40	AGAB	
CC(C)(C)C1=CC=CCC1	68571778	KECFCCQDVZKHEQ-UHFFFAOYSA-N	136.238	3.309	0	40	AGAB	
Cc1cc(-c2sccc2Cl)n[nH]1	4002760	UNEDDLHARAUZKH-UHFFFAOYSA-N	198.678	3.100	0	40	AGAB	
Cc1cc(Oc2ccccc2)ccc1N	14630803	LOXZCYZBCSAIIF-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	in-vitro
c1cc(-n2cccc2)c2cccnc2c1	35120181	DPYXXCNXIBBGDC-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
NC1CCC(CC2CCCC2)CC1	1673767	HJIQQQKDNLJLCB-UHFFFAOYSA-N	181.323	3.084	0	40	AGAB	
CCC1=NC(CC)(CC)S[C@H]1C	31343077	RBPQBRBFZYKGOQ-QMMMGPOBSA-N	185.336	3.489	0	40	AGAB	
C=Cc1c(F)ccc(C)c1Cl	64219768	MVWYWQGPRWMIAV-UHFFFAOYSA-N	170.614	3.431	0	40	AGAB	
c1ccc(-c2ccc3nc[nH]c3c2)cc1	80350517	FRENWXHQIOTWRD-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CC(C)=C/C=C\C=C(C)C	98175124	UBFBTMRIJJRZOA-WAYWQWQTSA-N	136.238	3.475	0	40	AGAB	
CCc1ccc(C(F)F)s1	575629499	YZQYVDFSAGPZGG-UHFFFAOYSA-N	162.204	3.248	0	40	AGAB	
C[C@@H]1CCC[C@@H](NC2CCCCC2)C1	19878892	VZMMRZKEPUBVML-DGCLKSJQSA-N	195.350	3.487	0	40	AGAB	
Cc1ccccc1NC[C@H]1CC[C@H]1C	256054263	VQEWBLPULVLCPJ-ZYHUDNBSSA-N	189.302	3.453	0	40	AGAB	
CC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1	1387755	UBHKMDYUOAVGAN-GHMZBOCLSA-N	194.661	3.033	0	40	AGAB	
C[C@H](O)c1ccc(F)c2ccccc12	69900652	QIBRNWAFJDUKSJ-QMMMGPOBSA-N	190.217	3.032	0	40	AGAB	
CCOC(=N)c1cc(Cl)ccc1C	228976900	KBIUNSQNKAYCDD-UHFFFAOYSA-N	197.665	3.010	0	40	AGAB	
c1ccc([C@@H]2Cc3ccccc3N2)cc1	2149870	XZPFOJPRFUSEIH-AWEZNQCLSA-N	195.265	3.396	0	40	AGAB	
Cc1ccc([C@H]2CCCC[C@@H]2O)cc1	15440907	RQYIVDKZUCZTSO-OLZOCXBDSA-N	190.286	3.014	0	40	AGAB	
CC[C@H](C)NCc1ccc(C)cc1C	19881805	FDYLGQLTLRTMSN-LBPRGKRZSA-N	191.318	3.192	0	40	AGAB	
CCCC[C@H](CC)C[C@H]1CCNC1	42784164	PHZDGGKMKGOWTA-NWDGAFQWSA-N	183.339	3.202	0	40	AGAB	
FC(F)=C[C@@H]1C[C@H]2CC[C@@H]1C2	169618218	KLUUNJKFMSNFBP-RNJXMRFFSA-N	158.191	3.203	0	40	AGAB	
CCCCC(=O)O[C@@H]1CCCC[C@@H]1C	1584034	MIGMVMOWKWRKCV-WDEREUQCSA-N	198.306	3.299	0	40	AGAB	
Cc1ccc(CNCC(C)C)c(C)c1	19882911	DFKGYDVQBKHVBJ-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	in-vitro
c1ccc(C2(c3ccccc3)N=N2)cc1	75629355	YSIXZOWGRJZVLY-UHFFFAOYSA-N	194.237	3.354	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(C)s1	86336416	RZVJGWLABMBGNA-SNVBAGLBSA-N	184.304	3.064	0	40	AGAB	
CCCc1ccc2c(c1)CCCC2=O	104498200	KEQQHPLGGATABE-UHFFFAOYSA-N	188.270	3.158	0	40	AGAB	
CCC[C@H](C)c1ccc(O)cc1	2041186	JTHGIRIGZAGNOX-VIFPVBQESA-N	164.248	3.296	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1ccccc1C	19882501	RIERGJCKGMBCCB-RYUDHWBXSA-N	191.318	3.444	0	40	AGAB	
Cc1cc(Cl)cnc1C(F)(F)F	199795949	DKEBYKCPPXMSMH-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
CC1=C[C@@H](C)[C@H]2CO[C@@H](C(C)C)[C@@H]1C2	2138382	KWFNXHGFKQKQNM-JHEVNIALSA-N	194.318	3.260	0	40	AGAB	biogenic
C1=CC2(CC2)[C@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2	245239063	FANZXNHDKGULED-KKOKHZNYSA-N	184.282	3.165	0	40	AGAB	
CC(C)[C@@]12CC[C@@](C)([C@@H](N)C1)C2(C)C	575421965	DGWCTQCKISDHQS-WCFLWFBJSA-N	195.350	3.186	0	40	AGAB	
O=C1c2ccccc2-c2c(F)cccc21	1580963	CBJABQXTFIBKGZ-UHFFFAOYSA-N	198.196	3.037	0	40	AGAB	
Cc1cc(C)c2c(C)cc(C)nc2c1	2564379	ZPACXIZJJYOIPN-UHFFFAOYSA-N	185.270	3.468	0	40	AGAB	
CC(C)C[C@@H](N)c1ccc(Cl)cc1	19804089	PGWGGHJHFDCJDR-LLVKDONJSA-N	197.709	3.386	0	40	AGAB	in-vitro
CO[C@H](c1cccc(N)c1)C(C)(C)C	72210076	ZJRVXSWPXJSQES-LLVKDONJSA-N	193.290	3.002	0	40	AGAB	
CC1CC(CNC2CCCCCC2)C1	85393983	UNLLPLOMZOMCMT-UHFFFAOYSA-N	195.350	3.345	0	40	AGAB	
CCCOc1ccc(C)cc1S	95732680	VPVIWQWKOBLDIB-UHFFFAOYSA-N	182.288	3.073	0	40	AGAB	
Cc1ccc([C@@H](C)NC2CC2)c(C)c1	22141854	OLGCKDZDYYXSOA-LLVKDONJSA-N	189.302	3.116	0	40	AGAB	
FC(F)SCc1ccccc1	32627719	QMOWRNGLGDZHAF-UHFFFAOYSA-N	174.215	3.142	0	40	AGAB	in-vitro
CSc1c(C)[nH]c2ccccc12	39250632	QFNVKZVCOACGCV-UHFFFAOYSA-N	177.272	3.198	0	40	AGAB	
CC(C)(C)CNc1ccc(F)c(F)c1	41051110	RCBANMQMPJSCEP-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
Cc1ccc([C@H](N)C2CCCCC2)o1	43609819	QZUGBSZWZKZYCC-GFCCVEGCSA-N	193.290	3.168	0	40	AGAB	
C[C@H]1C[C@@H]2[C@@H](C1)[C@@H]1C[C@H]2C[C@@H]1C	71782845	YWODRIVKZDDQEI-URIQBSJHSA-N	164.292	3.325	0	40	AGAB	
CC(C)/C=C\c1ccccc1	95611638	CEBRPXLXYCFYGU-HJWRWDBZSA-N	146.233	3.356	0	40	AGAB	
C[C@@H]1CC[C@@H]1CNc1ccccc1	256049926	BZMBYPUWULPJRA-GHMZBOCLSA-N	175.275	3.145	0	40	AGAB	
CC(=O)c1c(C)cc(C)c(C)c1C	1646479	KRZZYLFATBGXFO-UHFFFAOYSA-N	176.259	3.123	0	40	AGAB	
CC(C)=CCC[C@]1(C)OCC[C@@H](C)O1	1677956	CUALKFUPFIXKCZ-VXGBXAGGSA-N	198.306	3.274	0	40	AGAB	
CC(=O)c1ccc(-c2ccccc2)o1	20267812	KGDNMWUNJUYUPO-UHFFFAOYSA-N	186.210	3.149	0	40	AGAB	in-vitro
Cc1ccn2c(C)c(C(C)C)nc2c1	98209871	UPTFKTOWPWPYAR-UHFFFAOYSA-N	188.274	3.075	0	40	AGAB	in-vitro
CC(C)c1ccc(C(C)(C)CO)cc1	1082466	VTASMXXAEGVHRD-UHFFFAOYSA-N	192.302	3.080	0	40	AGAB	
C[C@H]1C[C@@H](C)CC2=C1CCCO2	1868560	NEBZURVUZFLFCA-BDAKNGLRSA-N	166.264	3.117	0	40	AGAB	
CC(C)[C@@H](C)Nc1ccc(F)c(F)c1	19918243	PGOOYYZARIMWPT-MRVPVSSYSA-N	199.244	3.421	0	40	AGAB	
CCc1cc(CC)cc(C(C)=O)c1	20136119	RTURMDDPULLFPV-UHFFFAOYSA-N	176.259	3.014	0	40	AGAB	
CCOC(=O)C[C@H](C)C1CCCCC1	34611801	ILIIDBKOIBLECO-JTQLQIEISA-N	198.306	3.156	0	40	AGAB	in-vitro
CC(C)[C@H]1CC(=O)c2ccccc21	41198877	HGKUHNKHAFJFPW-LLVKDONJSA-N	174.243	3.013	0	40	AGAB	in-vitro
Cc1cc(-c2ccccc2)ccc1C=O	78849908	LQTGMJXOYPYLRK-UHFFFAOYSA-N	196.249	3.475	0	40	AGAB	
CC[C@@](C)(O)c1ccc(C)c(Cl)c1	95739079	UTUFKRWGKGCDCA-LLVKDONJSA-N	198.693	3.266	0	40	AGAB	
CC[C@@](C)(O)c1cccc(Cl)c1C	95739098	NSQNKOIBYRFNCQ-LLVKDONJSA-N	198.693	3.266	0	40	AGAB	
c1scc2c1Cc1cscc1-2	140994968	HHSONWXYOAPAQZ-UHFFFAOYSA-N	178.281	3.381	0	40	AGAB	
Clc1csc2ccoc12	228942175	QKGSNMJMFUARBD-UHFFFAOYSA-N	158.609	3.148	0	40	AGAB	
CC(C)NCc1ccc(C(C)C)cc1	10436228	CDQCVQYXHFRKQN-UHFFFAOYSA-N	191.318	3.308	0	40	AGAB	
C=Cc1ccc(Nc2ccccc2)nc1	72225312	UVQMIVFSKJQOOV-UHFFFAOYSA-N	196.253	3.468	0	40	AGAB	
CC(C)COc1cccc(S)c1	95730529	FPWVYESWUWFLON-UHFFFAOYSA-N	182.288	3.010	0	40	AGAB	
CC[C@H](NC)c1ccccc1Cl	38078605	VMRPOEVYZJRJLP-JTQLQIEISA-N	183.682	3.011	0	40	AGAB	
Cc1cc(F)ccc1CNC(C)(C)C	50568990	BSNHPBABKZTUKW-UHFFFAOYSA-N	195.281	3.022	0	40	AGAB	
Fc1cccc2nc(Cl)ccc12	83331502	QGVJVNBPDLHVHV-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
Nc1cc(-c2ccccc2F)cs1	103624592	XWVQISWBAHYGRX-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
c1ccc2c(c1)Nc1ccccc1N2	586569	IVURTNNWJAPOML-UHFFFAOYSA-N	182.226	3.487	0	40	AGAB	in-vitro
CCCCC[C@](C)(CC)C(=O)O	2578870	KTCIQOVSDDBEIG-JTQLQIEISA-N	172.268	3.068	0	40	AGAB	in-vitro
CC(C)CCCC[C@@H]1CCCCN1	575424312	YTANLFVZVVMUJY-GFCCVEGCSA-N	183.339	3.345	0	40	AGAB	
CCc1cc(Cl)c(O)c(Cl)c1	1600061	YOZUFBIHVJFQBS-UHFFFAOYSA-N	191.057	3.261	0	40	AGAB	
c1ccc2oc(-c3ccno3)cc2c1	36354465	PBYBERRNJCUJJK-UHFFFAOYSA-N	185.182	3.088	0	40	AGAB	
CC1=C[C@H]2[C@@H]3C[C@H](C=C3C)[C@@H]2C1	100011007	IYQYZZHQSZMZIG-USZNOCQGSA-N	160.260	3.165	0	40	AGAB	
Nc1ccc(Cl)c(Cl)c1Cl	155633	RRJUYQOFOMFVQS-UHFFFAOYSA-N	196.464	3.229	0	40	AGAB	
C=Cn1cccc1-c1ccccc1	2473603	MPYQQNLHTLYXNA-UHFFFAOYSA-N	169.227	3.256	0	40	AGAB	
Cc1cc(C(=O)CC(C)C)ccc1F	32008923	QSINMLOYFAGUIL-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
Cc1ccc(C(C)(F)F)c(C)c1	72265626	OTZPLOIEJLAFTK-UHFFFAOYSA-N	170.202	3.415	0	40	AGAB	
CC[C@@H](O)c1ccc(C)c(Cl)c1	95729364	JDCBPKBQQOGYJA-SNVBAGLBSA-N	184.666	3.092	0	40	AGAB	
CC[C@@](C)(O)c1ccc(SC)cc1	95739053	PWOMJICFCPWFRM-LLVKDONJSA-N	196.315	3.026	0	40	AGAB	
Sc1ccc2cccc3c2c1CC3	1019538	GGYYAEBAHPWFNO-UHFFFAOYSA-N	186.279	3.227	0	40	AGAB	
CCCCCC[C@@](C)(O)CC	2508046	VZBFPIMCUSPDLS-JTQLQIEISA-N	158.285	3.118	0	40	AGAB	
FC(F)(F)SCc1ccccc1	14628532	OUYBCTGEJCWZHL-UHFFFAOYSA-N	192.205	3.440	0	40	AGAB	in-vitro
CCc1cccc(N[C@H](C)CC)c1	19962301	MMWPBQRZAJXVHV-SNVBAGLBSA-N	177.291	3.459	0	40	AGAB	
CC(C)C[C@H](N)c1cccc(Cl)c1	37466237	GRIXKYOHBBJHBT-NSHDSACASA-N	197.709	3.386	0	40	AGAB	
CC(C)(C)c1ccnc(Cl)c1	44154629	UGGNULHQVUWRGQ-UHFFFAOYSA-N	169.655	3.033	0	40	AGAB	in-vitro
CC[C@@H](O)c1cccc(Cl)c1C	95729396	IGLWVDUMOOXROV-SNVBAGLBSA-N	184.666	3.092	0	40	AGAB	
Cc1cccc(CC(F)(F)F)c1	1726687	TVCBUCYMSTYMTO-UHFFFAOYSA-N	174.165	3.100	0	40	AGAB	
C/C=C/C=C/CCCC	2600021	HKEBYUNPANBGPL-WJDMQLPWSA-N	124.227	3.309	0	40	AGAB	
CCCCCC[C@](C)(O)CC	5225381	VZBFPIMCUSPDLS-SNVBAGLBSA-N	158.285	3.118	0	40	AGAB	
CC(C)(C)[C@@H](N)c1ccc(F)cc1F	19968912	OJOBBVRPQDBLPE-JTQLQIEISA-N	199.244	3.011	0	40	AGAB	in-vitro
O=Cc1cccc2c(Cl)cccc12	34622648	ZKTLLQZEGPAYNW-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CCCCNCc1ccc(F)c(C)c1	49943427	DRBXFRQPMIVENB-UHFFFAOYSA-N	195.281	3.024	0	40	AGAB	
CC(C)[C@H](C)c1ccc(C=O)cc1	60025526	ASCPGKMHGGQVAW-JTQLQIEISA-N	176.259	3.259	0	40	AGAB	in-vitro
CCCc1ccc(OCC)cc1	14680510	WPAWAZLEZWMRKD-UHFFFAOYSA-N	164.248	3.038	0	40	AGAB	
CC(C)(O)CCc1cccc(Cl)c1	49811932	VAAHUZJVQOVZBA-UHFFFAOYSA-N	198.693	3.044	0	40	AGAB	
CCC(=O)c1cccc(C(C)C)c1	82667917	UZOSPAOCLFDTLM-UHFFFAOYSA-N	176.259	3.403	0	40	AGAB	
CC(C)Cc1ccc2ccccc2n1	2041195	FAQVGPWFQGGIPP-UHFFFAOYSA-N	185.270	3.433	0	40	AGAB	
CCC(CC)NCc1cccc(F)c1	19883738	OHZNLVLAADPAGM-UHFFFAOYSA-N	195.281	3.104	0	40	AGAB	
CC[C@@H](NC)c1ccccc1Cl	38078606	VMRPOEVYZJRJLP-SNVBAGLBSA-N	183.682	3.011	0	40	AGAB	
Cc1cc(C)cc([C@H](C)NC2CC2)c1	84349457	XTARAGUVLHAAIH-NSHDSACASA-N	189.302	3.116	0	40	AGAB	
CCCCCCC(=O)c1ccco1	1641354	BTNRWSUWLFMXEL-UHFFFAOYSA-N	180.247	3.433	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(F)c(F)c1	36941567	OICIQYDWHSQTDI-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
c1ccc2c(c1)C1[C@H]3C[C@@H]3C2[C@@H]2C[C@H]12	101037014	VXBMGZFCYJQSED-MDEYVFOQSA-N	182.266	3.153	0	40	AGAB	
CCCN[C@H](C)c1ccc(F)cc1F	19427647	STCGTMRTQOIRBW-MRVPVSSYSA-N	199.244	3.025	0	40	AGAB	
CC[C@@H](NC(C)C)c1ccccc1	19880506	UIRHNVZMIFRCLF-GFCCVEGCSA-N	177.291	3.136	0	40	AGAB	in-vitro
C[C@@H]1CCCC[C@H]1NC1CCCC1	19883349	PAQLDQOYPFVEQQ-ZYHUDNBSSA-N	181.323	3.097	0	40	AGAB	
c1ccc2c(c1)CNc1ccccc1C2	1569532	YSHVGIKWUJCBLY-UHFFFAOYSA-N	195.265	3.203	0	40	AGAB	
CCc1ccc(N[C@H](C)CC)cc1	19772318	PRYQDAWNDVCHGI-SNVBAGLBSA-N	177.291	3.459	0	40	AGAB	
Clc1ccc(Cl)c([C@H]2CO2)c1	22176370	NYBOOEJUTPHCNU-MRVPVSSYSA-N	189.041	3.065	0	40	AGAB	in-vitro
CCC[C@@H](O)Cc1ccccc1Cl	37465544	IFNXGYMABGJODO-SNVBAGLBSA-N	198.693	3.044	0	40	AGAB	
Cc1ccc(N)cc1-c1ccsc1	83446673	MMVXLWTTYLAYCE-UHFFFAOYSA-N	189.283	3.306	0	40	AGAB	
Nc1ccc2cccc(Cl)c2c1	62718871	JITGMSIXIAVJDG-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
Cc1ccc2c(C)ccnc2c1C	72206422	RDBMTNASSCVJHP-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	
CC[C@@H](C(=O)O)C1CCCCCC1	82393125	MOASVPXRPKLDQS-SNVBAGLBSA-N	184.279	3.068	0	40	AGAB	
CCCCCCN[C@@H](C)C(C)C	2027670	BKTNILPJQUOZES-NSHDSACASA-N	171.328	3.201	0	40	AGAB	
CCC/C=C/COC(=O)CCCC	2384562	WDXAMNXWZLXISB-BQYQJAHWSA-N	184.279	3.076	0	40	AGAB	endogenous,in-man
CC(C)c1cc(Cl)ccc1O	32192470	JBEWAUJIUYSHQH-UHFFFAOYSA-N	170.639	3.169	0	40	AGAB	in-vitro
Cc1cc(C)cc(CNC(C)(C)C)c1	37927171	JPIPELLQNJFKIS-UHFFFAOYSA-N	191.318	3.192	0	40	AGAB	
CC[C@H](C)NCc1ccc(C)c(F)c1	38065453	NTSOIPONZXLNSL-JTQLQIEISA-N	195.281	3.022	0	40	AGAB	
Cc1cc2cccc(C(F)F)c2[nH]1	575629256	NLKNXCQXTZJDCF-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
CC[C@@H](SC)C(=O)c1ccccc1	2041555	DNTIOSKYOIIKGM-SNVBAGLBSA-N	194.299	3.011	0	40	AGAB	
Cc1[nH]c(=S)[nH]c1-c1ccccc1	12372009	IPAKKGNEAWAPJQ-UHFFFAOYSA-N	190.271	3.048	0	40	AGAB	in-vitro
Cc1ncc(Cl)c(Cl)c1Cl	85220989	WRWOWHPVSGZEIN-UHFFFAOYSA-N	196.464	3.350	0	40	AGAB	in-vitro
Cc1nc2cc3ccccc3cc2[nH]1	368518	BWKHKCMWUDYPOW-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	
CC(C)[C@H]1Nc2ccccc2C1(C)C	2036518	UJURLKOKCGJPCM-GFCCVEGCSA-N	189.302	3.414	0	40	AGAB	
Cc1ccnc(-c2ccccc2F)c1	21994562	TZPAVDQMASHXDZ-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CC(C)Oc1cccc2cccnc12	34224472	VFKSVNWDBWEXGA-UHFFFAOYSA-N	187.242	3.022	0	40	AGAB	
Cc1cc(C)c(C(=O)C2CC2)cc1C	71500250	LJWUMQQNTWDLLZ-UHFFFAOYSA-N	188.270	3.205	0	40	AGAB	
CC(C)CC[C@H](CCN)c1ccco1	2126020	YOQCIXGNPYEOLZ-LLVKDONJSA-N	195.306	3.148	0	40	AGAB	biogenic
CCCCCN[C@H](C)[C@@H](C)CC	20086776	VXADXJROTWOOIV-WDEREUQCSA-N	171.328	3.201	0	40	AGAB	
c1ccc(-c2ccn3ccnc3c2)cc1	39377810	NBQCHWTUIBLKCU-UHFFFAOYSA-N	194.237	3.001	0	40	AGAB	in-vitro
CC[C@@H](O)c1cc(C)c(C)cc1C	78676637	WDVACRSSXDNBTD-GFCCVEGCSA-N	178.275	3.055	0	40	AGAB	
Cc1cc(C)c2c(c1)CCCC2	90377110	MDAXYSXRAMOWLY-UHFFFAOYSA-N	160.260	3.182	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2	245239062	FANZXNHDKGULED-DDHJBXDOSA-N	184.282	3.165	0	40	AGAB	
Cc1ccc(NC2CCCC2)cc1F	19955699	CENLYDSNVJUSJQ-UHFFFAOYSA-N	193.265	3.489	0	40	AGAB	
C[C@@H]1CCCC[C@@H]1NCC(C)(C)C	40492339	QVWBRVZDZLYRNJ-MNOVXSKESA-N	183.339	3.201	0	40	AGAB	
CCCCOc1ccc(N)cc1Cl	8730320	PCNKHEBJBIHAIN-UHFFFAOYSA-N	199.681	3.101	0	40	AGAB	
Cc1cccc(NCc2ccco2)c1	19877071	GRNCNZSXCIUPRC-UHFFFAOYSA-N	187.242	3.200	0	40	AGAB	
CCCNc1ccc(CC)cc1	19955531	SMWOIILMBPVCEB-UHFFFAOYSA-N	163.264	3.071	0	40	AGAB	in-vitro
CC[C@@H](NC1CC1)c1ccc(F)cc1	21954305	WGOJCVHVOBAZCS-GFCCVEGCSA-N	193.265	3.029	0	40	AGAB	
c1ccc(-c2cc3c([nH]2)CCC3)cc1	39270585	HHEUETIFXJDRCR-UHFFFAOYSA-N	183.254	3.170	0	40	AGAB	
CSc1ccc(OC(F)F)cc1	146786102	LHXBKGYNZLMGFH-UHFFFAOYSA-N	190.214	3.010	0	40	AGAB	
c1ccc(-c2onc3c2CCCC3)cc1	1720002	VWBYSBSIUGGRGL-UHFFFAOYSA-N	199.253	3.220	0	40	AGAB	
CCCN[C@H](CC)c1ccc(C)cc1	19807419	NZCKLJJWECAEQK-CYBMUJFWSA-N	191.318	3.446	0	40	AGAB	
CC[C@H](C)[C@@H](C)NCc1cccs1	20139600	GEEVXMUBNLQHLD-VHSXEESVSA-N	197.347	3.272	0	40	AGAB	
CC(C)CC(=N)CC(C)C	31769529	QLHKMDJCIYCWFK-UHFFFAOYSA-N	141.258	3.098	0	40	AGAB	
Fc1cccc2[nH]cc(CC3CC3)c12	98213773	GRAZSBOEZGYODY-UHFFFAOYSA-N	189.233	3.260	0	40	AGAB	
CC1(C)C2=CCCCN2c2ccccc21	100741028	COTYJWHQNGCQTL-UHFFFAOYSA-N	199.297	3.462	0	40	AGAB	biogenic
CCCc1ccc2c(c1)C(=O)CCC2	54741788	DTOWBDFQYGGQAB-UHFFFAOYSA-N	188.270	3.158	0	40	AGAB	
Clc1ccc2c(c1)NCCCS2	72296311	FDJOXOUWWNWVSE-UHFFFAOYSA-N	199.706	3.248	0	40	AGAB	in-vitro
CC[C@H](C)C(=O)c1ccc(F)cc1C	82561335	BQHYZQCFZOGGPY-QMMMGPOBSA-N	194.249	3.363	0	40	AGAB	
Cc1c(C=O)oc2ccc(Cl)cc12	8548738	XVZBANRRDRILGR-UHFFFAOYSA-N	194.617	3.207	0	40	AGAB	
Cc1cc(Cl)cc2[nH]c(=S)oc12	96287653	MBALKXWCAQHOJI-UHFFFAOYSA-N	199.662	3.452	0	40	AGAB	in-vitro
Fc1ccc(Cl)c(C(F)F)c1	112731826	MQUKWEUNWJJICO-UHFFFAOYSA-N	180.556	3.417	0	40	AGAB	
CC[C@@H](C)Nc1cc(F)ccc1C	19953755	QEAKAZZJLJAPQZ-SECBINFHSA-N	181.254	3.345	0	40	AGAB	
Fc1ccc(SC(F)F)cc1	41200273	GUMLVALGNHCDBO-UHFFFAOYSA-N	178.178	3.140	0	40	AGAB	
CC(C)N1CCCC[C@@H]1c1ccoc1	72221616	WQUDPBGCJQZTRQ-GFCCVEGCSA-N	193.290	3.215	0	40	AGAB	
ClC1=C[C@@H]2[C@@H]3C=C[C@H](C=C/C=C/3)[C@@H]12	104279576	GQWKGKPBZQJYJG-FQZLLXPOSA-N	190.673	3.283	0	40	AGAB	
CCCCC[C@@H](C(=O)O)C1CCC1	217691306	RCFLBONGJXBZHP-SNVBAGLBSA-N	184.279	3.068	0	40	AGAB	
CCC(=O)CC(C)(C)c1ccccc1	2294896	VEZKFOIEZCNFBT-UHFFFAOYSA-N	190.286	3.333	0	40	AGAB	
CCCCNc1ccc(C)cc1	2390517	FPHFMZTUFVNDQL-UHFFFAOYSA-N	163.264	3.207	0	40	AGAB	
CCCCCc1cccc(O)c1	5513530	LWZQGUMHXPGQAF-UHFFFAOYSA-N	164.248	3.125	0	40	AGAB	
CCCN[C@@H](C)c1ccc(C)s1	19477894	YBRYEUBTMNEAIG-VIFPVBQESA-N	183.320	3.117	0	40	AGAB	
CCCCc1cc2cc(N)ccc2o1	33966574	KPXVXTPTBDUVTL-UHFFFAOYSA-N	189.258	3.358	0	40	AGAB	in-vitro
CCOc1nc2c(C)cccc2s1	45237343	WGINWWJHJLCWDL-UHFFFAOYSA-N	193.271	3.003	0	40	AGAB	
CO[C@H](CC(C)C)c1cccc(N)c1	72210081	JRUKGXHOBFUJSN-GFCCVEGCSA-N	193.290	3.002	0	40	AGAB	
CSc1cccc(C)c1C	95729867	UEDDJRJBQYPQBO-UHFFFAOYSA-N	152.262	3.025	0	40	AGAB	
Fc1ccccc1SC(F)F	146517086	PCKMXAFMQIGEBM-UHFFFAOYSA-N	178.178	3.140	0	40	AGAB	
CCC(=O)c1cc(C(C)C)ccc1O	2573988	HEDRGRJCHGRJHM-UHFFFAOYSA-N	192.258	3.108	0	40	AGAB	in-vitro
Cc1ccc([C@@H]2NCCC[C@@H]2C)cc1	19808194	HKWHMGVCYMBYQB-WCQYABFASA-N	189.302	3.056	0	40	AGAB	in-vitro
Cc1cc(O)cc(C)c1C(C)C	39103969	HTJQXVJRONQICG-UHFFFAOYSA-N	164.248	3.132	0	40	AGAB	
CC(C)(C)c1c[nH]c2ccccc12	39213202	XGXRTERXPBWVFW-UHFFFAOYSA-N	173.259	3.465	0	40	AGAB	
Cc1cc2c(cc1C)N[C@@H](C)CC2	71479845	OSSASOJPFGOGOG-JTQLQIEISA-N	175.275	3.050	0	40	AGAB	
C[C@@H]1C[C@@H](C)CN(c2ccccc2)C1	96319141	ILWYXSVCDBXLSR-VXGBXAGGSA-N	189.302	3.169	0	40	AGAB	
CCCCCCC1CCC(N)CC1	1697816	FFJNGIHLJPVTBK-UHFFFAOYSA-N	183.339	3.474	0	40	AGAB	
CC(C)CN[C@@H](C)c1ccccc1F	19883064	DELBFUKAYZWSCM-JTQLQIEISA-N	195.281	3.132	0	40	AGAB	
[C-]#[N+]c1ccc(OCCCC)cc1	104394699	HUVMSHRHTWXKEM-UHFFFAOYSA-N	175.231	3.416	0	40	AGAB	
Cc1ccc(C2CC2)cc1F	223740939	ZWLVQUFZZCFKCJ-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CCCCCN(CCCCC)C(C)=O	1596150	SILWLTRTLXQJSO-UHFFFAOYSA-N	199.338	3.215	0	40	AGAB	
CCOc1cccc(C(C)(F)F)c1	35604919	QQRXDPGAFZULAW-UHFFFAOYSA-N	186.201	3.197	0	40	AGAB	
CC(=O)CCC1CCCCCC1	35854926	ZNTYAWXDJZXGSE-UHFFFAOYSA-N	168.280	3.326	0	40	AGAB	
CC(C)(C)c1c[nH]c2ccc(N)cc12	76914589	QOWLDRVCYQATFR-UHFFFAOYSA-N	188.274	3.048	0	40	AGAB	
CCCCC[C@]1(C)OCC[C@@H](C)O1	1677959	SQOUCGMOYCMFJZ-GHMZBOCLSA-N	186.295	3.108	0	40	AGAB	
CC(C)(C)c1cc2ccccn2c1	6745352	GUTRMOGJSUSROO-UHFFFAOYSA-N	173.259	3.237	0	40	AGAB	
C/C=C\c1ccc(OCC)c(OC)c1	13508926	AOSKXPFBGRLCEG-XQRVVYSFSA-N	192.258	3.127	0	40	AGAB	endogenous,in-man
CCC(C)(C)NCc1ccc(C)cc1	13717808	FJWQQRXDMCRSCY-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
FC(F)(F)c1ccc2occc2c1	72265792	PZCIAKIDGUSIMF-UHFFFAOYSA-N	186.132	3.452	0	40	AGAB	in-vitro
CC[C@H](O)c1cc(Cl)ccc1C	95729357	YCBSGRYSLZUAKI-JTQLQIEISA-N	184.666	3.092	0	40	AGAB	
CSc1ccc(F)c(Cl)c1	95729812	UDVYYVQAVNLEJY-UHFFFAOYSA-N	176.643	3.201	0	40	AGAB	
CCC(C)(C)C(=O)c1ccc(F)cc1	2514193	RWPGJNSOUNNSIW-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CCCCC[C@@H](C)CC(C)=O	36455786	JBYKHOKWOUCUDJ-SECBINFHSA-N	156.269	3.182	0	40	AGAB	
CCCCC(=O)c1sccc1C	44415611	CPYRHDXUJBOWKO-UHFFFAOYSA-N	182.288	3.429	0	40	AGAB	
CCC[C@@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C	3845473	PQKSAERIZYKDEB-CWSCBRNRSA-N	194.318	3.428	0	40	AGAB	
C[C@H]1CC[C@@H](C)N1c1ccccc1	15440448	LFUBSXXNGAHHLS-PHIMTYICSA-N	175.275	3.064	0	40	AGAB	
CC(C)c1ccccc1C(C)(C)O	19801544	XDCJCXXZGKALOS-UHFFFAOYSA-N	178.275	3.037	0	40	AGAB	
CC(C)CNc1c(F)cccc1F	20476284	KHTPWWXAPNHMQN-UHFFFAOYSA-N	185.217	3.033	0	40	AGAB	
c1ccc(CCC[C@H]2CCCO2)cc1	1849896	PBXKRPSGIACPQF-ZDUSSCGKSA-N	190.286	3.188	0	40	AGAB	endogenous,in-man
C[C@H]1OC2(CCCCC2)OCC1(C)C	4777816	AFUMZLFHHZGXGG-SNVBAGLBSA-N	198.306	3.108	0	40	AGAB	
O[C@@H]1CCCCC[C@@H]1c1ccccc1	4800331	XFHCHXDYAKNGPJ-CHWSQXEVSA-N	190.286	3.095	0	40	AGAB	in-vitro
CC(C)(C)c1ccc(N)cc1Cl	19801666	CFMUKZISSXYPBP-UHFFFAOYSA-N	183.682	3.220	0	40	AGAB	
CCCCNc1cc(F)cc(F)c1	19962005	JNUDNWTYRIHNFY-UHFFFAOYSA-N	185.217	3.177	0	40	AGAB	
Cc1ccc([C@H](C)O)c2ccccc12	40545966	BZCMVGFPXPZLBO-JTQLQIEISA-N	186.254	3.202	0	40	AGAB	
Cc1ccc(C)c2c1CC[C@@H](C)N2	71479841	WNPPOLZHSKATMR-SNVBAGLBSA-N	175.275	3.050	0	40	AGAB	
CCc1cccc(C(O)(CC)CC)c1	93097648	GPAZWXNNZLYMFF-UHFFFAOYSA-N	192.302	3.257	0	40	AGAB	
COc1ccccc1/C=C\C(C)C	95611748	KEPVSLPMHYMOAP-HJWRWDBZSA-N	176.259	3.364	0	40	AGAB	
CC(C)Cc1ccc(C=O)n1C(C)C	226023077	PCMSBUMQJXICBY-UHFFFAOYSA-N	193.290	3.080	0	40	AGAB	
CO[C@H]1CCCC[C@H]1c1ccccc1	1643330	OBKHMLYNXWEQPC-STQMWFEESA-N	190.286	3.359	0	40	AGAB	
CCCCC[C@H](O)[C@H](C)CCC	5225276	IWDFXEWIRIPTIB-MNOVXSKESA-N	172.312	3.364	0	40	AGAB	
Cc1ccc2cccnc2c1Cl	9477108	DRLIVLYHIKQSCF-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
Cc1ccc(N)c(Nc2ccccc2)c1	38974097	IZCRFJSMFHZEJD-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	
C/C=C1/C[C@H]2C[C@@H]1[C@H](OC(C)C)C2	95936450	DFAHIMHECXLSIS-VQIFVENFSA-N	180.291	3.156	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C12CC2	169505024	FANZXNHDKGULED-IRCOFANPSA-N	184.282	3.165	0	40	AGAB	
CN[C@H]1CCc2ccc(C(C)C)cc21	42405203	AEUQAHYCMNBKMS-ZDUSSCGKSA-N	189.302	3.017	0	40	AGAB	
Fc1ccc2c(F)cccc2c1	71256707	FPIZOKREUZJMNO-UHFFFAOYSA-N	164.154	3.118	0	40	AGAB	
CC[C@](C)(O)c1ccc(SC)cc1	95739052	PWOMJICFCPWFRM-NSHDSACASA-N	196.315	3.026	0	40	AGAB	
C1=CC2(CC2)[C@H]2[C@@H]1[C@@H]1C=C[C@@H]2C12CC2	100349907	FANZXNHDKGULED-BJDJZHNGSA-N	184.282	3.165	0	40	AGAB	
Cc1cccc(CNCC(C)(C)C)c1	40492305	FAHVOBDCIHUEGL-UHFFFAOYSA-N	191.318	3.131	0	40	AGAB	
[C-]#[N+]c1ccc(N(CC)CC)cc1	100009482	WWZBRTRCXPSQJV-UHFFFAOYSA-N	174.247	3.084	0	40	AGAB	
Clc1nc2c(Cl)cccc2o1	142154239	NFTDVHFDIIDIGD-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
CCC[C@@H](O)c1cccc(Cl)c1	37464569	MSMGPUGZQJVGKF-SNVBAGLBSA-N	184.666	3.174	0	40	AGAB	
CCCCCN[C@H]1CCCC[C@@H]1C	7261391	MYAYMPPVDZMHOS-RYUDHWBXSA-N	183.339	3.345	0	40	AGAB	
CC(C)CCC[C@H](C)CCC(=O)O	12495945	VZPIUNDOWLDCTC-JTQLQIEISA-N	186.295	3.314	0	40	AGAB	endogenous,in-man
CC[C@@](C)(O)c1ccc(Cl)c(C)c1	95739104	UOANVDWPTIOYDE-LLVKDONJSA-N	198.693	3.266	0	40	AGAB	
CC(C)[C@@H]1Nc2ccccc2C1(C)C	1713906	UJURLKOKCGJPCM-LBPRGKRZSA-N	189.302	3.414	0	40	AGAB	
CCCCNC[C@H](C)c1ccccc1	10474019	ZGUSCROIFKOBSN-LBPRGKRZSA-N	191.318	3.180	0	40	AGAB	
CC1=CCCC(C)(C)[C@H]1/C=C\C(=O)O	12495512	MBPJEWGHOUWRLB-GFVADAIESA-N	194.274	3.010	0	40	AGAB	
CC[C@H](C)Nc1cccc(F)c1	19772291	KMZTXYOXVBVMJN-QMMMGPOBSA-N	167.227	3.036	0	40	AGAB	
Cc1cc(C)cc(C(=O)C(C)C)c1	37745996	VNAVPOVAVJZKSY-UHFFFAOYSA-N	176.259	3.142	0	40	AGAB	
CCOc1cccc(N[C@@H](C)CC)c1	37780330	OJWAFSCIKIKWQX-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
CC(C)C1=CCCCC1	57988195	ZYMCVIZKLGUPBG-UHFFFAOYSA-N	124.227	3.143	0	40	AGAB	
Clc1cncc(-c2ccccc2)c1	2599053	FQQRGAUVWHBXDN-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	in-vitro
CC(C)c1ccc(CC[C@@H](C)N)cc1	9280626	XSRNLBCKSDBTAO-LLVKDONJSA-N	191.318	3.090	0	40	AGAB	
C[C@H](NC1CCCC1)c1cccs1	19883447	CYWQAZULKSEVIG-VIFPVBQESA-N	195.331	3.341	0	40	AGAB	
CC(=O)[C@@H](C)Sc1ccc(C)cc1	34980658	ODEBWTNESAHBSZ-SNVBAGLBSA-N	194.299	3.065	0	40	AGAB	
CC(C)CC(=O)c1cc(F)ccc1F	36157124	OWYFVOUCJASBFE-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CCC[C@@](C)(O)c1ccccc1C	37379268	HMZYSDQNOUARGB-GFCCVEGCSA-N	178.275	3.003	0	40	AGAB	
CC[C@H](O)c1cccc2ccccc12	54438595	ZQICEUHANAFUAM-ZDUSSCGKSA-N	186.254	3.283	0	40	AGAB	
CCC(=O)c1ccc(Cl)c(CC)c1	95729629	ISZHIGBZMJDEOA-UHFFFAOYSA-N	196.677	3.495	0	40	AGAB	
CC[C@@H](c1ccc(N)cc1)C(C)C	238302408	DKKYUAQXJKRJAA-GFCCVEGCSA-N	177.291	3.418	0	40	AGAB	
CCOc1ccc2sc(C)nc2c1	357738	TWAXSJIYEJMXDN-UHFFFAOYSA-N	193.271	3.003	0	40	AGAB	
CCCCC(C)(C)Cl	2528226	KBOBQLJBYKKAPN-UHFFFAOYSA-N	134.650	3.194	0	40	AGAB	
CC(C)c1cc(N)c(O)c(C(C)C)c1	10338833	WOKLNDDEKMSLSY-UHFFFAOYSA-N	193.290	3.221	0	40	AGAB	
CC(C)c1cccc(S)c1	32176002	AELUMDDQRLJQRX-UHFFFAOYSA-N	152.262	3.099	0	40	AGAB	
Cc1c(F)cccc1OC(F)(F)F	95215401	PJPMNEJWZOXMFR-UHFFFAOYSA-N	194.127	3.033	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1cccc(F)c1	19882771	JRAIXXDRASKUJU-NXEZZACHSA-N	195.281	3.275	0	40	AGAB	
CC(C)=CCOc1ccccc1C	32134333	XZNQFWQFZLMSIY-UHFFFAOYSA-N	176.259	3.340	0	40	AGAB	
CC(C)N[C@@H](C)c1ccn(C(C)C)c1	78406007	SMXHKMDABBSZIQ-NSHDSACASA-N	194.322	3.128	0	40	AGAB	
C/C=C/C=C\c1ccccc1	95611651	BCRJHHFLBOQAMG-FBRVOWQISA-N	144.217	3.276	0	40	AGAB	
C[C@H]1CC[C@H]1CNc1ccccc1	256049928	BZMBYPUWULPJRA-QWRGUYRKSA-N	175.275	3.145	0	40	AGAB	
CCCCCC[C@H]1CCCCC(=O)O1	1850602	FRTMRFCNTDDSOB-NSHDSACASA-N	198.306	3.443	0	40	AGAB	endogenous,in-man
CC/C=C/CCOC(=O)/C(C)=C/CC	5761890	RTISFZCHFHFOOK-RXUIJTJXSA-N	196.290	3.242	0	40	AGAB	
CC[C@@](C)(O)CCCc1ccccc1	1566553	WACDEEWNZKZZIF-CYBMUJFWSA-N	192.302	3.170	0	40	AGAB	
C=C/C=C/CCCCC	2002351	CLNYHERYALISIR-FNORWQNLSA-N	124.227	3.309	0	40	AGAB	
Cc1cccc(-c2ccc(CN)cc2)c1	5751953	MOVDBBLPJDDIKL-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	in-vitro
O=Cc1cc2cccc(Cl)c2s1	75426528	AMLIAHVNZRIOKN-UHFFFAOYSA-N	196.658	3.367	0	40	AGAB	
Nc1ccccc1SC1CCCC1	19481703	BLPGHIAZWJCNJA-UHFFFAOYSA-N	193.315	3.304	0	40	AGAB	in-vitro
CCCC[C@H](C(=O)O)C1CCCCC1	1586776	UUHSRUZICHRYDT-NSHDSACASA-N	198.306	3.458	0	40	AGAB	
CCC[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C	3845472	PQKSAERIZYKDEB-BREBYQMCSA-N	194.318	3.428	0	40	AGAB	
c1cc2c3c(ccc2c2c1CC2)CC3	68568833	HKXROTAAQYZHKE-UHFFFAOYSA-N	180.250	3.037	0	40	AGAB	
CC1=CC[C@](Cl)(C(C)C)C(O)=C1	89228480	IFKREUDEPSHDIL-JTQLQIEISA-N	186.682	3.412	0	40	AGAB	
Cc1cccc2c1C=C[C@H]2C	115058335	QHHCJRGHMCTEHH-SECBINFHSA-N	144.217	3.125	0	40	AGAB	
CC(C)c1nc2cc(N)ccc2s1	45237530	DBUCKGQCWWECLU-UHFFFAOYSA-N	192.287	3.002	0	40	AGAB	in-vitro
CCCCC/C=C\OCC	83316828	SDTIAHWPSZKYHU-HJWRWDBZSA-N	142.242	3.117	0	40	AGAB	
CC1CC(CNc2ccccc2)C1	85393852	NGGOKZVNOYBWQH-UHFFFAOYSA-N	175.275	3.145	0	40	AGAB	
CC[C@H](C)C(=O)c1cc(C)cc(F)c1	86692989	LIYYURNRLMWEON-VIFPVBQESA-N	194.249	3.363	0	40	AGAB	
CCCCNc1ccn([C@H](C)CC)n1	256053627	SEEGEDWAZGHGMD-SNVBAGLBSA-N	195.310	3.066	0	40	AGAB	
CC/C=C/CCCCCOC(C)=O	14614424	DFRXMRZQBMFKMI-SNAWJCMRSA-N	184.279	3.076	0	40	AGAB	
CCCC[C@@H](C)CCC(=O)OCC	2581441	GXARNRCIGKRBAP-SNVBAGLBSA-N	186.295	3.156	0	40	AGAB	
CCCCC[C@@H](O)[C@@H](C)CCC	5225271	IWDFXEWIRIPTIB-WDEREUQCSA-N	172.312	3.364	0	40	AGAB	
CCC[C@H](CC1CCCCC1)C(=O)O	40377823	QFRLVQNKXUNDHJ-LLVKDONJSA-N	198.306	3.458	0	40	AGAB	in-vitro
CC(C)c1ccc2cccc(F)c2n1	77255183	ZPXBBQYIOGYNTA-UHFFFAOYSA-N	189.233	3.497	0	40	AGAB	
CCCN(CCC)[C@H]1C=CCCC1	2022253	XOAOHCIUXPWDLR-LBPRGKRZSA-N	181.323	3.217	0	40	AGAB	
CCC(=O)O[C@@H](CC)c1ccccc1	2048609	UASJQYHJNWDKCT-NSHDSACASA-N	192.258	3.091	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1ccccc1C	19882498	RIERGJCKGMBCCB-NEPJUHHUSA-N	191.318	3.444	0	40	AGAB	
CN[C@H](c1ccccc1Cl)C(C)C	38078585	MXYPWJQFOPTFPV-NSHDSACASA-N	197.709	3.257	0	40	AGAB	in-vitro
CCCC[C@@H](N)c1cccc(F)c1	53789676	OXFNDJHCDJMSLH-LLVKDONJSA-N	181.254	3.016	0	40	AGAB	
CCCC(=O)c1cccc(OCC)c1	36179721	KMWRXWCDNBBCMX-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
C[C@H]1Cc2c(ccc3ccccc23)N1C	55167649	UAMHYXAJSDOMEY-JTQLQIEISA-N	197.281	3.221	0	40	AGAB	
FC(F)c1cc2cnccc2s1	575629526	ZPDGSFRCLQAICD-UHFFFAOYSA-N	185.198	3.234	0	40	AGAB	
Cc1oc2ccccc2c1C	2555390	YGBXXWTZWLALGR-UHFFFAOYSA-N	146.189	3.050	0	40	AGAB	endogenous,in-man
CC(C)[C@@H](C)Nc1ccc(F)cc1	19942237	ZFJNMHPSPIAJRO-SECBINFHSA-N	181.254	3.282	0	40	AGAB	
Cc1cc(Cl)nc(Cl)c1Cl	22114983	PLTVMXVJDCPHMP-UHFFFAOYSA-N	196.464	3.350	0	40	AGAB	
Clc1cc(C2CCCCC2)ncn1	38579932	LSVULPMVIPIAEE-UHFFFAOYSA-N	196.681	3.178	0	40	AGAB	
CC(C)(C)CC(=O)Cc1ccccc1	1675700	GUGWJSWTOXBXTO-UHFFFAOYSA-N	190.286	3.234	0	40	AGAB	
CC(=O)O[C@@H]1CCCC/C1=C\C(C)C	1754712	WHUNIOPIUYMRPZ-JATZPVMKSA-N	196.290	3.075	0	40	AGAB	
CC[C@@]1(C)CCCC(C)(C)O1	3846248	JDKRLJFUBFYERJ-JTQLQIEISA-N	156.269	3.134	0	40	AGAB	
CC(C)=C1[C@H]2CC[C@@H]1[C@H]1CSC[C@H]21	5119108	BDOXSAODBITTLT-LMLFDSFASA-N	194.343	3.342	0	40	AGAB	
C=C1C(C)=C(C)C(C)=C1C	64625040	RYLMKTLFCIGRQD-UHFFFAOYSA-N	134.222	3.229	0	40	AGAB	in-vitro
O=C(c1c(F)cccc1Cl)C1CC1	95731408	YINLBQMFYGNJHX-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
CC[C@H](C)Nc1cccc(C)c1	19772148	NBDNKJJPOOYJGR-JTQLQIEISA-N	163.264	3.205	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(F)cc1F	36940649	FDNCJYVDAUVDAM-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
CO[C@H](c1ccccc1)C(C)C	72219881	WXPXTXLMFMGGKJ-NSHDSACASA-N	164.248	3.030	0	40	AGAB	
CCCCCS(=O)CCCCC	1995078	LAAFGFCPKSXKEM-UHFFFAOYSA-N	190.352	3.116	0	40	AGAB	
c1ccc2cc(-n3ccnc3)ccc2c1	13674480	LHAAPZJTEBPKBJ-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	in-vivo
C[C@H]1CCCC[C@@H]1NC1CCCC1	19883347	PAQLDQOYPFVEQQ-JQWIXIFHSA-N	181.323	3.097	0	40	AGAB	
Cc1ccc([C@H]2CCCC(=O)C2)cc1	34087476	FRQUGZXADTWFGO-LBPRGKRZSA-N	188.270	3.222	0	40	AGAB	
CCC[C@@H](O)c1cccc(C)c1C	41200595	VKMWTABPJNTABR-GFCCVEGCSA-N	178.275	3.137	0	40	AGAB	
CC[C@H](C)c1cc(C=O)ccc1OC	42784101	ICBNYMVJDIRCDW-VIFPVBQESA-N	192.258	3.021	0	40	AGAB	
CCc1ccccc1C(=O)[C@H](C)CC	229248712	QIWNDXHXPGLASB-SNVBAGLBSA-N	190.286	3.478	0	40	AGAB	
c1ccc2c(c1)OC1(CCCCC1)O2	1615481	SPXULWFZNXFRHI-UHFFFAOYSA-N	190.242	3.118	0	40	AGAB	
Cc1ccccc1[C@H](O)C1CCCC1	37465423	VRBOYIBDTLHWMC-CYBMUJFWSA-N	190.286	3.219	0	40	AGAB	
CC[C@H](C)CNCc1ccccc1C	37718941	WDTAYKVPPMLCLJ-NSHDSACASA-N	191.318	3.131	0	40	AGAB	
CC(C)NCC[C@H](C)c1ccccc1	43532536	GIHCHPVTEGLGCR-LBPRGKRZSA-N	191.318	3.178	0	40	AGAB	
ClC1=C[C@H]2O[C@H](C1)c1ccccc12	101037978	NNPPALXGPICMTJ-GHMZBOCLSA-N	192.645	3.325	0	40	AGAB	
Cc1ccccc1[C@@H]1CCCC[C@H]1O	1697030	FTDCRHPZMQFMID-QWHCGFSZSA-N	190.286	3.014	0	40	AGAB	
Fc1ccc(F)c(-c2cccnc2)c1	47216119	BVITXAGDOTVHCK-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]3[C@H]4C[C@H]4[C@@H]([C@@H]12)C31CC1	102987083	FAKMKFOVSMUNOO-QKFSQAGISA-N	198.309	3.245	0	40	AGAB	
CCC[C@@H](C)C(=O)Nc1ccccc1	6779183	RDAIABMZGRAFCF-SNVBAGLBSA-N	191.274	3.061	0	40	AGAB	
CCNc1cccc(C(C)C)c1	20136594	LRKJLBSGGJQPAT-UHFFFAOYSA-N	163.264	3.242	0	40	AGAB	
Cc1cc(C(F)(F)F)ncc1Cl	199796039	OMODDPLOIBSUFI-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
COc1cc(OC)cc(C(C)(C)C)c1	1574127	TZEMCKKEAKLDFI-UHFFFAOYSA-N	194.274	3.001	0	40	AGAB	
CCC[C@H](O)c1ccc(Cl)c(C)c1	74369981	PNQAKFKTUHOWTC-NSHDSACASA-N	198.693	3.482	0	40	AGAB	
C[C@@H]1CC[C@@H]1COc1ccccc1	242498715	HPTXTYQBIBCZPY-GHMZBOCLSA-N	176.259	3.112	0	40	AGAB	
CCC[C@@H](C)Cc1cccnc1	1675444	LMZYLBBMGJYKTA-SNVBAGLBSA-N	163.264	3.060	0	40	AGAB	
CCc1ccc([C@@H]2CCCCN2)cc1	3734698	FUVWZPSZDYEDOL-ZDUSSCGKSA-N	189.302	3.064	0	40	AGAB	
CCC1CCC(N[C@@H](C)CC)CC1	19881896	ULQPBXIWMXCFCD-UNXYVOJBSA-N	183.339	3.343	0	40	AGAB	
CC(=O)c1ccc(-c2ccco2)s1	22200595	SPBALGGULHKNPO-UHFFFAOYSA-N	192.239	3.211	0	40	AGAB	
Cc1ccc([C@H](O)C2CCCC2)cc1	32008306	NCPDLAPSRQZLPS-CYBMUJFWSA-N	190.286	3.219	0	40	AGAB	
Cc1ccc(C)c2c1CC[C@H]2C	2003241	VPYDMFMIOKBZIO-SNVBAGLBSA-N	160.260	3.353	0	40	AGAB	
CCC(=O)Sc1ccc(C)cc1	2580775	QCOJPGJASADAIQ-UHFFFAOYSA-N	180.272	3.024	0	40	AGAB	
Nc1ccc(/C=C\c2ccccc2)cc1	4522637	VFPLSXYJYAKZCT-SREVYHEPSA-N	195.265	3.439	0	40	AGAB	
c1c[nH]c(-c2ccc3ccccc3n2)c1	16526052	KFGUXZDBKCPVFY-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
Fc1cccc(OC(F)F)c1Cl	95215535	UPXOCIUSDYVHAZ-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
c1ccc2cc(-c3cnco3)ccc2c1	13674492	UQGCSVOKHFBQIP-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	in-vivo
Cc1ccc(C=O)cc1C(C)(C)C	83224739	ODMPNVGJYIEKLM-UHFFFAOYSA-N	176.259	3.105	0	40	AGAB	
C=C[Si](C)(C)CCC(F)(F)F	197246452	PFTCVUKBAJMTJR-UHFFFAOYSA-N	182.261	3.372	0	40	AGAB	
CC(C)CC[C@H]1CC[C@@H]2C[C@@H]2C1=O	218806905	NNNPNVBSMGVVOB-AXFHLTTASA-N	180.291	3.038	0	40	AGAB	
CCC(CC)Cc1cccnc1	1675445	LELPIZNVPAYWSF-UHFFFAOYSA-N	163.264	3.060	0	40	AGAB	
Nc1c(Cl)ccc2ccccc12	39189776	UWIWGZCNYRBVJL-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
C1CCC(=C2CCCC2)C1	64624264	AFQHVWWURXWNGD-UHFFFAOYSA-N	136.238	3.431	0	40	AGAB	in-vitro
CC1(C)C[C@@]2(C=NCCC2)CCS1	20291360	ODUDOSYPJVDOBK-NSHDSACASA-N	197.347	3.143	0	40	AGAB	
C=Cc1cccc(F)c1Cl	97436583	ANUSQFZEIUNGEI-UHFFFAOYSA-N	156.587	3.122	0	40	AGAB	
Cc1c(Cl)ccc2c1N[C@@H](C)CC2	108305811	TWCCBNLZWPCGGU-ZETCQYMHSA-N	195.693	3.395	0	40	AGAB	
FC(F)c1ncccc1C(F)(F)F	238656907	UXYIPRDKTHHIAG-UHFFFAOYSA-N	197.106	3.038	0	40	AGAB	
CC(=O)C[C@H](C)C1CCC(C)CC1	1656083	SMIDOVXFGAGTTO-YZRBJQDESA-N	182.307	3.428	0	40	AGAB	
c1cc2c3c(c1)CC[C@@H]3CCC2	1693225	BDAGIAXQQBRORQ-NSHDSACASA-N	158.244	3.053	0	40	AGAB	
C[C@]1(O)CC[C@@H]2CCCC[C@]2(C)C1	25624816	PELLJSKYFDRSAW-TUAOUCFPSA-N	182.307	3.118	0	40	AGAB	
Cc1ccc(-c2ccccc2)cc1C=O	38843776	YXSZBHZVJZQZLW-UHFFFAOYSA-N	196.249	3.475	0	40	AGAB	
CNc1cc(C(F)(F)F)ccc1C	85709144	BPIGVOLDVQDFGT-UHFFFAOYSA-N	189.180	3.056	0	40	AGAB	
C1=C/CCCC/C=C/CC/1	104080830	RDAFFINKUCJOJK-ATTBXNPTSA-N	136.238	3.453	0	40	AGAB	
Cc1cc(Cl)cc2ccncc12	397116	CVTCTTATZILNNT-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
COC1CCC(C(C)(C)C)CC1	1589907	XMLDPBGRPWQRBE-UHFFFAOYSA-N	170.296	3.238	0	40	AGAB	
CCc1ccc(C(=O)C(C)C)cc1	11631526	UFZXPKYGNCVADM-UHFFFAOYSA-N	176.259	3.088	0	40	AGAB	in-vitro
CCCCSc1cccc(C=O)c1	83137873	HNGUUDGCDAOSPP-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CC(=O)[C@@H](c1ccccc1)C(C)C	2556004	ZGXKWWBUKMPBBD-LBPRGKRZSA-N	176.259	3.015	0	40	AGAB	in-vitro
CC(C)c1n[nH]c2c1Cc1ccccc1-2	5285153	CWEJPFQPSJZIRD-UHFFFAOYSA-N	198.269	3.104	0	40	AGAB	
CC[C@H](C)N[C@H]1CCc2ccccc21	19882270	AGRBDBHPYXNIKV-GWCFXTLKSA-N	189.302	3.062	0	40	AGAB	
C[C@@H]1CC(C)(C)N(C)c2ccccc21	26893992	PXQAZRQPYXELGS-SNVBAGLBSA-N	189.302	3.409	0	40	AGAB	
O=C(c1cc2ccccc2o1)C1CC1	62151970	FVXNYODYQKTLDF-UHFFFAOYSA-N	186.210	3.026	0	40	AGAB	in-vitro
Cc1cc(F)c(Cl)cc1Cl	63457972	JXWCOCIEGOAZOG-UHFFFAOYSA-N	179.021	3.441	0	40	AGAB	
CC(C)(C)O[C@@H]1C[C@]12CCC21CC1	1277754	PGOXPKLOUVIZRN-BXKDBHETSA-N	180.291	3.134	0	40	AGAB	
CCCOC(=O)[C@@H](CC)CC(C)C	1656209	JDZHUFRAPPRCPI-JTQLQIEISA-N	186.295	3.012	0	40	AGAB	
CCC[C@H](C)C(=O)OC1CCCCC1	2046605	YPSSTFUENXMUKW-JTQLQIEISA-N	198.306	3.299	0	40	AGAB	
C1CCCC(NC2CCCC2)CC1	7989133	RFPSTLMHFYCSOI-UHFFFAOYSA-N	181.323	3.241	0	40	AGAB	
CCCN[C@H](C)c1cc(F)ccc1F	19505207	LBIGIIPELINLEI-MRVPVSSYSA-N	199.244	3.025	0	40	AGAB	
CC(C)CNC1[C@H](C)CCC[C@H]1C	19882963	XXNRLLMUSKDHNH-GHMZBOCLSA-N	183.339	3.057	0	40	AGAB	
Nc1ccsc1-c1cccc(F)c1	74248294	OHBMKTIMXZFFKP-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
CCC1(C)CCCCC1	1699426	YPJRYQGOKHKNKZ-UHFFFAOYSA-N	126.243	3.367	0	40	AGAB	
CCCCCCC(=O)OCC(C)C	2036797	HXJOYVPESRRCDB-UHFFFAOYSA-N	186.295	3.156	0	40	AGAB	endogenous,in-man
CCNc1nc2c(C)cccc2s1	3259286	GZEPBFKXMZBPFQ-UHFFFAOYSA-N	192.287	3.037	0	40	AGAB	
CCOC(=O)/C=C(\C)CCC=C(C)C	20230614	ZPKNTCZTABQJPS-PKNBQFBNSA-N	196.290	3.242	0	40	AGAB	biogenic,in-vitro
C/C(=C\c1ccccc1)c1ccon1	79045320	UIFUFXPKRWWGRZ-MDZDMXLPSA-N	185.226	3.235	0	40	AGAB	
c1ccc(-c2ccc3nccn3c2)cc1	89201355	ALKXKQNDRZHUCR-UHFFFAOYSA-N	194.237	3.001	0	40	AGAB	
CO[C@H]1C[C@]23C=CC=C[C@@]12CCCC3	104928433	MWEFSHBAUPYIQH-YNEHKIRRSA-N	190.286	3.078	0	40	AGAB	
CC(=O)C/C(C)=C/c1ccccc1	13407796	KYMGBHCMGAYDGJ-MDZDMXLPSA-N	174.243	3.069	0	40	AGAB	
CCCCN1CCC[C@@H]1c1ccoc1	72221604	BIAYPSKTPIIZBZ-GFCCVEGCSA-N	193.290	3.217	0	40	AGAB	
CC(C)C1=C(O)C[C@@H](C)C=C1	143100706	PGZNALODPGCJDR-QMMMGPOBSA-N	152.237	3.051	0	40	AGAB	
CC[C@@](C)(O)Cc1ccccc1Cl	1597481	OJVMHBZPIKQZMJ-LLVKDONJSA-N	198.693	3.044	0	40	AGAB	
CCC(C)(C)C(=O)c1ccccc1	2145673	MVDVPOYBSSFMQI-UHFFFAOYSA-N	176.259	3.306	0	40	AGAB	
CC(C)(C)CCNCc1ccccc1	34622351	ADGQLUSYEDVRNF-UHFFFAOYSA-N	191.318	3.212	0	40	AGAB	in-vitro
CCC[C@](C)(O)c1cc(C)ccc1C	50014394	CIMGECJPCXHYGG-ZDUSSCGKSA-N	192.302	3.311	0	40	AGAB	
N[C@H]1[C@@H]2CCC[C@@H]1C1=C(CCCC1)C2	100478150	RNIDTNZHNRWZFL-RTXFEEFZSA-N	191.318	3.004	0	40	AGAB	
CC(C)(C)CNc1cccc(F)c1	41051113	SMRWNWYUPJASJV-UHFFFAOYSA-N	181.254	3.284	0	40	AGAB	
CCCC(=O)Nc1ccccc1Cl	383501	SUINBJHPZPYMTI-UHFFFAOYSA-N	197.665	3.079	0	40	AGAB	
CCC(=O)Oc1ccccc1C(C)C	1684266	BWAGNTVQPUENPD-UHFFFAOYSA-N	192.258	3.125	0	40	AGAB	
C[C@H]1CC(C)(C)N(C)c2ccccc21	26893994	PXQAZRQPYXELGS-JTQLQIEISA-N	189.302	3.409	0	40	AGAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1CC1	36874385	BIPLQSUPZWDUMA-KGYLQXTDSA-N	195.350	3.199	0	40	AGAB	
CC1=C[C@@H]2[C@@H](C1)[C@H]1C=C(C)[C@@H]2C1	38141448	IYQYZZHQSZMZIG-BJDJZHNGSA-N	160.260	3.165	0	40	AGAB	
CCc1ccc2nccc(C)c2c1	72206423	DIVKXYHVKILBDF-UHFFFAOYSA-N	171.243	3.106	0	40	AGAB	
CC(C)=CCC(C)(C)C	80687350	HRQAGBJHQCEBBY-UHFFFAOYSA-N	126.243	3.389	0	40	AGAB	
CCOc1cccc(Cl)c1C	139826339	HFVXWBVLELTBJB-UHFFFAOYSA-N	170.639	3.047	0	40	AGAB	
CC[C@H](O)c1ccc(CC(C)C)cc1	36156795	BUXRLPFUABMDCB-ZDUSSCGKSA-N	192.302	3.329	0	40	AGAB	
Cc1cc(C)n(C2CCCCC2)n1	38234507	OYFNWZSVNOFVRV-UHFFFAOYSA-N	178.279	3.005	0	40	AGAB	
N[C@H](CC1CCC1)c1ccc(F)cc1	83840956	VQDUMXPOSJPPGZ-GFCCVEGCSA-N	193.265	3.016	0	40	AGAB	
C/C=C(\C)[C@H](O)CCCCCC	95611685	JGTITGRGOPZFAT-IGLBNKAOSA-N	170.296	3.284	0	40	AGAB	
Cc1cccc(C(=O)C(C)C)c1Cl	167723483	MPXZYBLOKJCWIL-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CCCCCC(=O)C(C)(C)C	1587713	FNSYCTJZGJAYCQ-UHFFFAOYSA-N	156.269	3.182	0	40	AGAB	in-vitro
C[C@@H]1C=C[C@H]2c3ccccc3O[C@]21C	12654200	GPYVCGFOYDNRIE-CDMKHQONSA-N	186.254	3.127	0	40	AGAB	biogenic
CCC1=NC(C)(C)C[C@@H]1C(C)C	31637296	MTVQAKBHXPFWSW-SECBINFHSA-N	167.296	3.292	0	40	AGAB	
O=C1CCCC[C@@H]1c1ccc(F)cc1	39392478	KEQMCCXBUGKEPF-LLVKDONJSA-N	192.233	3.052	0	40	AGAB	in-vitro
CNc1ccc(-c2ccccc2)cc1	5141003	UUYJYDILAMMXGM-UHFFFAOYSA-N	183.254	3.395	0	40	AGAB	in-vitro
Cc1[nH]c2c(Cl)cccc2c1C	28296826	WZNRPMSUPREZGX-UHFFFAOYSA-N	179.650	3.438	0	40	AGAB	
CCCCC[C@H](C)OC(=O)CCC	32167576	GTKUPJHQSAPWLL-JTQLQIEISA-N	186.295	3.299	0	40	AGAB	
O=C(O)c1ccccc1C1CCCC1	38316709	RPRGWESZAIJLOZ-UHFFFAOYSA-N	190.242	3.042	0	40	AGAB	
Cc1c(N)cccc1-c1ccccc1	38973610	WXVGZIZBMFJASZ-UHFFFAOYSA-N	183.254	3.244	0	40	AGAB	
CCC[C@H](O)c1cccc(C)c1C	41200592	VKMWTABPJNTABR-LBPRGKRZSA-N	178.275	3.137	0	40	AGAB	
Cc1ccccc1CCC(F)(F)F	59497155	LRBCKWUXIUDRHH-UHFFFAOYSA-N	188.192	3.490	0	40	AGAB	
Cc1ccnc(C2CCCCC2)c1	98095743	AUUSSUJITFZKAX-UHFFFAOYSA-N	175.275	3.438	0	40	AGAB	in-vitro
Cc1ccc(-c2ccccn2)cc1C	95728175	UXSJPSKCFIELIM-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CCc1cc(Cl)ccc1F	168411113	KJQIWHNCILXLMV-UHFFFAOYSA-N	158.603	3.042	0	40	AGAB	
Cc1csc(-c2cccs2)n1	5669785	JFNMEDQHLIJSKA-UHFFFAOYSA-N	181.285	3.180	0	40	AGAB	in-vitro
CC[C@@H](C)N[C@@H](C)c1ccc(C)cc1	19882004	RZAQGESWNUCEEY-NEPJUHHUSA-N	191.318	3.444	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1cccs1	19882157	CXXGKFQAIYFDJC-IUCAKERBSA-N	183.320	3.197	0	40	AGAB	
CC1=C[C@H]2C[C@@H]1c1ccccc12	71785850	KAFRCCLATANKKK-CABZTGNLSA-N	156.228	3.217	0	40	AGAB	
CC/C(C)=C/C(C)(C)C	2563448	DPFRBPJIKDMNCN-BQYQJAHWSA-N	126.243	3.389	0	40	AGAB	
CC(C)(C)C1CCC(NC2CC2)CC1	21953761	XNHVUWXKVFEPAN-UHFFFAOYSA-N	195.350	3.343	0	40	AGAB	
O=Cc1cc(Cl)cc2ccccc12	60009134	OAPWTWWAAZUPCK-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
C/C=C/c1nc2ccccc2s1	1668393	QLIMKQNGGOYBRL-GORDUTHDSA-N	175.256	3.329	0	40	AGAB	
Cc1ccc([C@H](C)NC2CC2)c(C)c1	22141855	OLGCKDZDYYXSOA-NSHDSACASA-N	189.302	3.116	0	40	AGAB	
C/C=C/[C@H](C)C(=O)OCCCCCC	5820307	BSKRYZBCMPUFRS-NKLKJHRZSA-N	198.306	3.322	0	40	AGAB	
CC(C)[C@H](C)Nc1cc(F)ccc1F	19907855	PNLQMJFNITVXCI-QMMMGPOBSA-N	199.244	3.421	0	40	AGAB	
CC(=O)c1c[nH]c2cccc(Cl)c12	79006843	IUAITJBDUFLNOD-UHFFFAOYSA-N	193.633	3.024	0	40	AGAB	
CCO[C@@H](C)[C@@H]1[C@H]2CCC[C@@H](C)[C@@H]21	104152321	HTNDOHGCJIWELO-WTPMCQDGSA-N	182.307	3.094	0	40	AGAB	
CC[C@@H](C)n1cnc2ccccc21	2310330	GZEVRYRWJBIWAV-SECBINFHSA-N	174.247	3.007	0	40	AGAB	
CC(=O)OC[C@]1(C)CC[C@H](C)C1(C)C	3846105	RPKKXRDOINUULK-CABZTGNLSA-N	198.306	3.012	0	40	AGAB	
CCCCN[C@H](C)c1cccs1	19906995	MNKPLGVKYGFNOG-SECBINFHSA-N	183.320	3.199	0	40	AGAB	
CC[C@@H]1CCC[C@H]2CCCC[C@@H]1N2C	45027650	ALSSUGAUSSIJKX-UPJWGTAASA-N	195.350	3.440	0	40	AGAB	
Cc1ccc(Cl)cc1C(=O)C(C)C	49811672	AHNZHEWCIWJZKZ-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
CCCN1CCCC[C@@H]1c1ccco1	72221559	QITKTKJHCHRVKZ-LLVKDONJSA-N	193.290	3.217	0	40	AGAB	
Cc1cc(F)cc(C(=O)CC(C)C)c1	86692960	SEUKHEGZUQQVSO-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
COc1ccc(N[C@@H](C)C(C)C)cc1	19964792	DCTBFCRADOZWBX-JTQLQIEISA-N	193.290	3.152	0	40	AGAB	
Clc1ccc(Cl)c([C@@H]2CO2)c1	22176367	NYBOOEJUTPHCNU-QMMMGPOBSA-N	189.041	3.065	0	40	AGAB	in-vitro
CN[C@H](c1ccc(Cl)cc1)C(C)C	35464146	KXXFQVGLKDXISC-NSHDSACASA-N	197.709	3.257	0	40	AGAB	
CC[C@@H](O)Cc1ccccc1C(C)C	96543527	UPCWEGCYGDKMMO-GFCCVEGCSA-N	192.302	3.123	0	40	AGAB	
C1C[C@H]2C[C@H]1C1C2[C@@H]2CC[C@@H]1C2	100965387	VSHDEZHNJCSDFY-NRHVMQQASA-N	162.276	3.079	0	40	AGAB	
CCOC(=N)c1cc(C)ccc1Cl	228939549	ULGLQENGUSQNFC-UHFFFAOYSA-N	197.665	3.010	0	40	AGAB	
C[C@H]1CCOC2(CCCCC2)C1	2252052	NZQSUCLQBVGGNO-JTQLQIEISA-N	168.280	3.136	0	40	AGAB	
O=N[C@H]1CC=CC[C@@H]1c1ccccc1	4683483	YOCYAHGRFLIBAA-NEPJUHHUSA-N	187.242	3.255	0	40	AGAB	
CC12CCC(CC1)[C@]2(C)CCC(=O)O	80327314	DUVTXTBQKOTLSQ-NHNAUAITSA-N	196.290	3.068	0	40	AGAB	
c1ccc2c(c1)ccc1[nH]ccc12	95642024	ALGIYXGLGIECNT-UHFFFAOYSA-N	167.211	3.321	0	40	AGAB	
Cc1cccc(Nc2cc(C)ccn2)c1	169567204	ZYMWYDIOUQAERS-UHFFFAOYSA-N	198.269	3.442	0	40	AGAB	
Fc1ccc2[nH]cc(C(F)F)c2c1	575629148	KJONJOQXMXERMF-UHFFFAOYSA-N	185.148	3.245	0	40	AGAB	
CCC(=O)Cc1cccc2ccccc12	3137139	JMWHXPREIMDJIW-UHFFFAOYSA-N	198.265	3.361	0	40	AGAB	
Cc1cnc(Cl)n1C1CCCCC1	22126150	BERDZYGEEPGXND-UHFFFAOYSA-N	198.697	3.350	0	40	AGAB	
CC[C@@H](C)Sc1ccc(N)c(C)c1	35278614	BHQBZLMFLIYLKF-SECBINFHSA-N	195.331	3.468	0	40	AGAB	in-vitro
CCCCC1CC(CNC(C)C)C1	85392684	ODOXFPSGJGMMJD-UHFFFAOYSA-N	183.339	3.201	0	40	AGAB	
C(CNCCCC1CC1)CC1CCC1	96528614	KJIWZDPMNMKLNB-UHFFFAOYSA-N	195.350	3.347	0	40	AGAB	
CCCCn1c(C=O)ccc1CCC	226025911	RWPFHXFVELZKKW-UHFFFAOYSA-N	193.290	3.053	0	40	AGAB	
c1ccc2c(c1)C1OC2c2ccccc21	1591365	PIXFMTRNJDRFIF-UHFFFAOYSA-N	194.233	3.209	0	40	AGAB	
CC[C@H](C)NCc1cccc(C)c1C	37978671	SLVUTBHGHBBNRY-NSHDSACASA-N	191.318	3.192	0	40	AGAB	
CCCCn1c(CC)ccc1CC	71255384	LUQSVKBIZNKKSH-UHFFFAOYSA-N	179.307	3.413	0	40	AGAB	
Cc1ccc(-c2ccccn2)c(C)c1	95728172	ASIUQJZSEZTIRU-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CCOc1ccc(C(F)F)cc1	1857793715	SAGTYKAEHSUMHU-UHFFFAOYSA-N	172.174	3.023	0	40	AGAB	
c1ccc2oc(-c3ccncc3)cc2c1	2007	LGTULKCVKOMQDR-UHFFFAOYSA-N	195.221	3.495	0	40	AGAB	biogenic,in-man
CC/C=C/CC[C@H]1CCCC1=O	2384633	RCJIQNYPBKOVOC-FSIBCCDJSA-N	166.264	3.102	0	40	AGAB	
FC(F)(F)c1cc2ccccc2o1	2540441	HAJMXUMVMGVBOQ-UHFFFAOYSA-N	186.132	3.452	0	40	AGAB	
CCc1cc2ccccc2[nH]c1=S	5678103	PFDMSGAMJXISLF-UHFFFAOYSA-N	189.283	3.460	0	40	AGAB	
c1ccc(NCCCC2CC2)cc1	96528410	PDDUSAJJWDRGEC-UHFFFAOYSA-N	175.275	3.289	0	40	AGAB	
C1=C[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2CC1	104146310	OPOFYMSEXICFOW-WHOHXGKFSA-N	160.260	3.165	0	40	AGAB	
CCc1cccc(CC)c1CC	2006437	VIDOPANCAUPXNH-UHFFFAOYSA-N	162.276	3.374	0	40	AGAB	
CCCCNc1ccc(C)c(F)c1	19956181	QOVLOXQCQSQCFP-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
CCOC(=O)C[C@@H](C)C1CCCCC1	34611799	ILIIDBKOIBLECO-SNVBAGLBSA-N	198.306	3.156	0	40	AGAB	in-vitro
CCC[C@H](C)C(=O)c1ccc(F)cc1	36940504	UVGWMADYQCSDCO-VIFPVBQESA-N	194.249	3.445	0	40	AGAB	
Cc1ccc(SCc2ccco2)o1	2324175	JPVNRWYDZXYVLH-UHFFFAOYSA-N	194.255	3.473	0	40	AGAB	
CC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C	4411164	NZAYQHZPWLDICW-USWWRNFRSA-N	182.307	3.284	0	40	AGAB	
CC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C	8580007	XHXUANMFYXWVNG-JLLWLGSASA-N	198.306	3.010	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1ccc(C)o1	19882272	VEGUDDGUQKLKGD-SCZZXKLOSA-N	181.279	3.037	0	40	AGAB	
CCc1ccc(C(=O)CC(C)C)cc1	32008299	VCIGKTPSWBUYFI-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	in-vitro
CC(C)(N)c1ccc2ccccc2c1	39953759	YVPPUVZWMHWCQE-UHFFFAOYSA-N	185.270	3.034	0	40	AGAB	
BrC12CCC(CC1)CC2	85399490	GKIJLFQCRFWQCZ-UHFFFAOYSA-N	189.096	3.104	0	40	AGAB	
CCSc1ccc(C)c(F)c1	95729632	KFAGNFAPTDPEOZ-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
CCCOc1ccc(S)c(C)c1	95730561	YPSQMSHNKVIEAX-UHFFFAOYSA-N	182.288	3.073	0	40	AGAB	
CC1(C)/C(=C\F)[C@@H]2CC[C@H]1C2	100646376	SBJDLGHVDNFUQR-JESIJGHFSA-N	154.228	3.296	0	40	AGAB	
Cn1ccc2c3ccsc3ccc21	1609196	WERCZLVKBVHFBH-UHFFFAOYSA-N	187.267	3.393	0	40	AGAB	
CCCCCOC(=O)[C@@H](C)CCC	2046610	SDCYWLNURCILGU-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
CC[C@H](C)n1cnc2ccccc21	2310331	GZEVRYRWJBIWAV-VIFPVBQESA-N	174.247	3.007	0	40	AGAB	
CC1(C)C[C@@H]1c1ccccc1	2382611	CPCCZGGBKTXNOX-SNVBAGLBSA-N	146.233	3.200	0	40	AGAB	
CC[C@H](C)CNc1ccc(C)cc1	21519219	QZZIFPBHVUNAQI-JTQLQIEISA-N	177.291	3.453	0	40	AGAB	
Cc1cc(-c2ccsc2)ccn1	45028399	AAGUFRGVBBFNRD-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CC(=O)Sc1cccc(C(C)C)c1	95730967	JDNCFJCSFOPBPC-UHFFFAOYSA-N	194.299	3.449	0	40	AGAB	
CCCC[C@H]1CC[C@H](C(=O)O)CC1	100003982	BALGERHMIXFENA-AOOOYVTPSA-N	184.279	3.068	0	40	AGAB	
Cc1ccc([C@@H](C)OC(C)C)cc1N	218264812	RAIWVBKWIIPSCF-SNVBAGLBSA-N	193.290	3.063	0	40	AGAB	
CC(=O)[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	4411162	NZAYQHZPWLDICW-JLLWLGSASA-N	182.307	3.284	0	40	AGAB	
CCO[C@H](CC)c1ccc(S)cc1	72220246	CADWZQTXHZNQNJ-LLVKDONJSA-N	196.315	3.463	0	40	AGAB	
CC(C)C(F)(F)c1ccccc1	72265634	XHAXAZJHPZEWPF-UHFFFAOYSA-N	170.202	3.434	0	40	AGAB	
N[C@H]1CCC[C@H](c2ccccc2)CC1	77986968	NVBYQZRSPAYDIS-STQMWFEESA-N	189.302	3.062	0	40	AGAB	
N[C@H](CC1CCC1)c1ccccc1F	83841404	GEPLNSUVCAGMGX-GFCCVEGCSA-N	193.265	3.016	0	40	AGAB	
C[C@H]1CC[C@H]2C[C@H]1C2(C)C	100152540	XOKSLPVRUOBDEW-XHNCKOQMSA-N	138.254	3.079	0	40	AGAB	in-vitro
C[C@@]1(Cl)[C@H]2CC[C@H](C2)[C@@]1(C)Cl	1709900	ZIOWQTORVLPJJT-BZNPZCIMSA-N	193.117	3.411	0	40	AGAB	
CC(C)(C)CNc1cc(F)cc(F)c1	41051132	WLUFUBIISFXMFP-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
CC(C)=CC[Si](C)(C)C	195801301	YKXTUAGSORHHEC-UHFFFAOYSA-N	142.318	3.291	0	40	AGAB	
COc1ccccc1C1=CCCC1	1706553	GQSHKPLOTDWSAL-UHFFFAOYSA-N	174.243	3.263	0	40	AGAB	
CC(=O)CC[C@H](C)CC(C)(C)C	43502175	OIDKHXGSYZCRHN-VIFPVBQESA-N	170.296	3.428	0	40	AGAB	
OC12C3CCCC1CCCC2CCC3	1728636	CGXWFXFSNKASOW-UHFFFAOYSA-N	194.318	3.118	0	40	AGAB	
CSc1cc(Cl)nc(Cl)c1	140976224	UBVJPWCFQOCCQA-UHFFFAOYSA-N	194.086	3.110	0	40	AGAB	
C[C@H](N)c1cc(Cl)sc1Cl	3705337	XQQBGSGXYCGPND-VKHMYHEASA-N	196.102	3.075	0	40	AGAB	
CC[C@@H](C)CNc1ccccc1F	21513384	WNNLJBQQGAQOLV-SECBINFHSA-N	181.254	3.284	0	40	AGAB	
CC1=CCCC(C)(C)/C1=C\C[C@@H](C)O	35644700	BNZGHWQRSDLGKB-HQQGHWSLSA-N	194.318	3.450	0	40	AGAB	in-vitro
CCc1ccc2c(Cl)nccc2c1	36257958	PVNBVXYBOXNEOL-UHFFFAOYSA-N	191.661	3.451	0	40	AGAB	
Cc1ccc([C@@H](N)C2CCCCC2)o1	43609823	QZUGBSZWZKZYCC-LBPRGKRZSA-N	193.290	3.168	0	40	AGAB	
Nc1ccc(SC2CCCC2)cc1	20282697	OBTFPHQRXXYKIM-UHFFFAOYSA-N	193.315	3.304	0	40	AGAB	in-vitro
CCC[C@@](C)(O)c1cccc(C)c1	37379402	FDXJDUJNNYYUKQ-GFCCVEGCSA-N	178.275	3.003	0	40	AGAB	
O[C@H](c1ccccc1F)C1CCCC1	41206657	YXIQDYLBWMFOBC-LBPRGKRZSA-N	194.249	3.049	0	40	AGAB	
Cc1cc(Cc2ccccc2)c(C)cn1	1235057	QVWNSYCJECMLGA-UHFFFAOYSA-N	197.281	3.289	0	40	AGAB	
C[C@H]1CCCC[C@H]1NC1CCCC1	19883351	PAQLDQOYPFVEQQ-CMPLNLGQSA-N	181.323	3.097	0	40	AGAB	
CCc1ccccc1C(=O)C(C)C	34091389	CFDMSZGKPJYDIW-UHFFFAOYSA-N	176.259	3.088	0	40	AGAB	
CC(C)Cc1ccc(C(C)(C)O)cc1	57488669	OHITVHATOPWRRY-UHFFFAOYSA-N	192.302	3.113	0	40	AGAB	
Clc1nc2cccc(Cl)c2o1	86498432	QGAKWVONFSNHPN-UHFFFAOYSA-N	188.013	3.135	0	40	AGAB	
CCCCOc1cccc(S)c1	95730521	GESZINSEFFRZEJ-UHFFFAOYSA-N	182.288	3.154	0	40	AGAB	
Fc1cc(C2CC2)ccc1Cl	224208455	RNVGMNRPLUTRJP-UHFFFAOYSA-N	170.614	3.357	0	40	AGAB	
c1ccc2c(c1)-c1ccccc1[C@H]1N[C@@H]21	1567881	INLXKCRNWNDSBY-OKILXGFUSA-N	193.249	3.053	0	40	AGAB	
Clc1ccc(-c2ccccc2)cn1	2599019	GPTCNPDHDYHZER-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	in-vitro
COC(C)(C)[C@@H]1CC=C(C)CC1	4721928	YWJHQHJWHJRTAB-SNVBAGLBSA-N	168.280	3.158	0	40	AGAB	
O=C(c1cccs1)C1CCCC1	11631674	ZLEDQHMUUGXXTD-UHFFFAOYSA-N	180.272	3.121	0	40	AGAB	in-vitro
CCCCN[C@H](C)c1ccc(F)cc1	19907002	GLLGGCPKMYWLCL-SNVBAGLBSA-N	195.281	3.276	0	40	AGAB	
N[C@@H](CC1CCC1)c1ccc(F)cc1	83840957	VQDUMXPOSJPPGZ-LBPRGKRZSA-N	193.265	3.016	0	40	AGAB	
CCCCC[C@@H]1C(=O)CC[C@H]1C	5821038	ZISGOYMWXFOWAM-ZJUUUORDSA-N	168.280	3.182	0	40	AGAB	
CC(C)[C@@H](NC1CC1)c1ccccc1	37183849	JEKMUCRIIVILOB-CYBMUJFWSA-N	189.302	3.136	0	40	AGAB	
CC[C@H](C)N[C@H](C)C1CCCCC1	37186536	HXQSJDWEPJZLCU-WDEREUQCSA-N	183.339	3.343	0	40	AGAB	
Cc1ccc([C@@](C)(O)C(C)C)c(C)c1	55235372	FTWZCNDZFWAMMR-ZDUSSCGKSA-N	192.302	3.167	0	40	AGAB	
Cc1ccc2[nH]c(=S)ccc2c1	72207215	CFIFILIZDLQQSF-UHFFFAOYSA-N	175.256	3.206	0	40	AGAB	
CC1=CCCC(C)(C)[C@@H]1/C=C\[C@H](C)O	90629002	PWDOJWCZWKWKSE-FUMJMOHISA-N	194.318	3.306	0	40	AGAB	
Oc1cc(Cl)cc(F)c1C(F)F	575629534	ZUEMHBZXMVNNRE-UHFFFAOYSA-N	196.555	3.122	0	40	AGAB	
CC(=O)C[C@H](C)CCC=C(C)C	2038576	IWFZTPMBJHEUFV-SNVBAGLBSA-N	168.280	3.348	0	40	AGAB	
C[C@@H]1CCOC2(CCCCC2)C1	2252053	NZQSUCLQBVGGNO-SNVBAGLBSA-N	168.280	3.136	0	40	AGAB	
Cc1cc(Cl)c(C)cc1S	2584569	OJYSHGUXHULIBN-UHFFFAOYSA-N	172.680	3.246	0	40	AGAB	
Cc1ccc([C@@H]2CCCC[C@@H]2O)cc1	15440904	RQYIVDKZUCZTSO-STQMWFEESA-N	190.286	3.014	0	40	AGAB	
CC1=C(/C=C\[C@H](C)O)C(C)(C)CCC1	32151139	CNOPDZWOYFOHGN-TVRMLOFPSA-N	194.318	3.450	0	40	AGAB	
CC(C)CCC(=O)C(C)(C)C	37479149	WEZPUQPROWKXCL-UHFFFAOYSA-N	156.269	3.038	0	40	AGAB	in-vitro
CCCC[C@@H](C)C1CC1	2045769	IYZQDBIQGSJSEX-MRVPVSSYSA-N	126.243	3.223	0	40	AGAB	
CCC[C@H](C)C1CCC(=O)CC1	2046356	ZHIBODBTYGAHNW-VIFPVBQESA-N	168.280	3.182	0	40	AGAB	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@@H](C(C)C)C1	4692360	SDUMDALKCPELQS-XQHKEYJVSA-N	198.350	3.322	0	40	AGAB	
Cc1ccc([C@@H]2CCCC[C@H]2O)cc1	15440908	RQYIVDKZUCZTSO-QWHCGFSZSA-N	190.286	3.014	0	40	AGAB	
C/C=C/Sc1ccccc1C(=O)O	1662523	GZWDJQXCAZXBHX-FARCUNLSSA-N	194.255	3.011	0	40	AGAB	
Cc1ccc(C)n1C1CCCC1	8729237	IVXHSXIXHVYFRM-UHFFFAOYSA-N	163.264	3.220	0	40	AGAB	
CCC(CC)NCc1cccs1	19883779	GNPCPAHFPLHTHU-UHFFFAOYSA-N	183.320	3.026	0	40	AGAB	
Cc1cc2cc(OC(C)C)ccc2[nH]1	34925386	SMWFFWFMKZGCNM-UHFFFAOYSA-N	189.258	3.264	0	40	AGAB	
c1ccc(C2SCCS2)cc1	1672773	RKBPDPLCHXWHRQ-UHFFFAOYSA-N	182.313	3.165	0	40	AGAB	in-vitro
CC1CCC(C(C)C)CC1	1699441	CFJYNSNXFXLKNS-UHFFFAOYSA-N	140.270	3.469	0	40	AGAB	endogenous,in-man
CC(C)C[C@H](N)c1ccc(Cl)cc1	19804090	PGWGGHJHFDCJDR-NSHDSACASA-N	197.709	3.386	0	40	AGAB	in-vitro
CCC1(O)CCC(C(C)(C)C)CC1	37375643	ZRYBOCPSQCTIDH-UHFFFAOYSA-N	184.323	3.364	0	40	AGAB	
CCCC[C@H](CC)CC(=O)OCC	43503552	MHSFBODRLADSMH-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
Cc1ccc(Cl)cc1C(=O)C1CC1	49811404	HCEZKZKIYAAQRP-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
CCC1(CN)CCCCCCC1	87690099	CKOUFYLSWNIFNN-UHFFFAOYSA-N	169.312	3.086	0	40	AGAB	
CCc1cccc([C@@](C)(O)C(C)C)c1	93097642	WKXJBUNYWKZPAP-ZDUSSCGKSA-N	192.302	3.113	0	40	AGAB	
CCSc1cc(F)cc(F)c1	95729698	CYDREBYAAVFRSR-UHFFFAOYSA-N	174.215	3.077	0	40	AGAB	
CCSCc1ccc(F)c(F)c1	95740298	INOYAVBBSRSWGD-UHFFFAOYSA-N	188.242	3.218	0	40	AGAB	
CCCCOc1ccc(C)cc1	2015846	AGARRLZBNOJWLG-UHFFFAOYSA-N	164.248	3.174	0	40	AGAB	
Cc1ccc(Oc2ccccc2)c(N)c1	14629588	GZMMICGZSGLOHE-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	in-vitro
CN[C@@H]1CCc2ccc(C(C)C)cc21	42405201	AEUQAHYCMNBKMS-CYBMUJFWSA-N	189.302	3.017	0	40	AGAB	
Clc1ccc2c(c1)C=CCC2	71259687	CGQNJHDCLDFMTG-UHFFFAOYSA-N	164.635	3.299	0	40	AGAB	
CC1(Br)CCCCC1	104836946	VSGXTQWTJYAQHO-UHFFFAOYSA-N	177.085	3.104	0	40	AGAB	
CC(F)(F)C(Cl)(Cl)Cl	2507468	YXEBARDKWGXGRC-UHFFFAOYSA-N	183.412	3.012	0	40	AGAB	
c1ccc2cc(-c3cc[nH]n3)ccc2c1	16123986	CDBVYNAEDCHKAV-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	in-vitro
CCCC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	18059729	DASJOTIHKLXABK-MPEURRAXSA-N	194.318	3.118	0	40	AGAB	
C[C@@H]1CCC[C@H](NCC(C)(C)C)[C@@H]1C	41051135	ZSHFXXYWTSELIO-UTUOFQBUSA-N	197.366	3.447	0	40	AGAB	
CC[C@@H](OC)c1cccc(S)c1	72210069	ZGFMJDHBNDYFDS-SNVBAGLBSA-N	182.288	3.073	0	40	AGAB	
CC1(C)C=CCC(C)(C)C1	86862420	HGEWOBANJBALFG-UHFFFAOYSA-N	138.254	3.389	0	40	AGAB	
Cc1cccc(C)c1C1CC1	91364289	YGASVBATYMYOFN-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
CC(=O)O[C@H]1C[C@@H](C(C)C)CC[C@@H]1C	5732781	JAKFDYGDDRCJLY-DLOVCJGASA-N	198.306	3.010	0	40	AGAB	
CCCCNC[C@@H](C)c1ccccc1	10474016	ZGUSCROIFKOBSN-GFCCVEGCSA-N	191.318	3.180	0	40	AGAB	
CC(C)(O)c1ccc2ccccc2c1	32210429	CSONNHKIVVSLQQ-UHFFFAOYSA-N	186.254	3.067	0	40	AGAB	
CC1(C)C2=CCCC[C@@]2(C)CC[C@H]1O	1715892	YZJHXJBUXWOQSC-YPMHNXCESA-N	194.318	3.284	0	40	AGAB	
Cc1cccc(NCCC(C)C)c1	19877077	KZQUOHIUOUYZEE-UHFFFAOYSA-N	177.291	3.453	0	40	AGAB	
[N-]=[N+]=NCCCCCCCCC(=O)O	34502526	CDKGQZWXTZZOCD-UHFFFAOYSA-N	199.254	3.112	0	40	AGAB	
Cc1ccncc1[C@@H]1C=CCCC1	45028385	ZFYRWLYEWWQUFS-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
CCCN1CCCC[C@H]1c1ccoc1	72221615	DBXLVKBKPPLCSW-LBPRGKRZSA-N	193.290	3.217	0	40	AGAB	
Clc1ccccc1C1CC1	78133172	VJODTBPLWDEHJQ-UHFFFAOYSA-N	152.624	3.217	0	40	AGAB	
O=Cc1cccc(C2CCCC2)c1	107164208	RXDIRVUNKJIMCU-UHFFFAOYSA-N	174.243	3.157	0	40	AGAB	in-vitro
Cc1cccc([C@@H]2CCCC[C@H]2O)c1	1600497	PZCGHHIUHVDILA-QWHCGFSZSA-N	190.286	3.014	0	40	AGAB	
CC(=O)OC[C@@]1(C)CC[C@@H](C)C1(C)C	3846106	RPKKXRDOINUULK-BXKDBHETSA-N	198.306	3.012	0	40	AGAB	
CCC(C)(C)NCc1ccccc1C	13718234	GKFVTKVGQUYXFD-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
N#CNc1ccccc1-c1ccccc1	40545565	IGZBOYMQUSKIBB-UHFFFAOYSA-N	194.237	3.247	0	40	AGAB	
[C-]#[N+]c1cc(C)c(Cl)cc1OC	95698286	WDJQBHAUJYOSRO-UHFFFAOYSA-N	181.622	3.208	0	40	AGAB	
CCOc1cc(C)c(SC)c(C)c1	95731963	NETWDWPMUZMZOO-UHFFFAOYSA-N	196.315	3.424	0	40	AGAB	
CC1=C(C)[C@H]2[C@@H]1[C@H]1C=C[C@H]2CC1	101036804	AIYCEHUYSLDQOQ-FIQHERPVSA-N	160.260	3.165	0	40	AGAB	
C[C@@]12CC[C@H](CC1(Cl)Cl)C2	102962318	KEBQSKUALBYPQJ-BQBZGAKWSA-N	179.090	3.370	0	40	AGAB	
C[Si]1(C)CCC[Si](C)(C)C1	195760952	CPOLUICVVAWBCV-UHFFFAOYSA-N	172.420	3.346	0	40	AGAB	
CC(C)[C@H]1[C@H]2CC[C@@](C)([C@@H]1O)C2(C)C	209833552	SAJPMTCXGMCHRQ-XZUYRWCXSA-N	196.334	3.076	0	40	AGAB	
CC[C@H](C)Nc1ccccc1F	19772287	YHLXCYHEGHDTEM-QMMMGPOBSA-N	167.227	3.036	0	40	AGAB	
Cc1ccc([C@H](C)N[C@H](C)C(C)C)o1	20523168	BMWJDPGSSCBGDH-MNOVXSKESA-N	195.306	3.283	0	40	AGAB	
C[C@H](N)c1cccc(-c2ccccc2)c1	28224893	CHKUZHZWJGZNBC-NSHDSACASA-N	197.281	3.373	0	40	AGAB	
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C[C@@H]3C)[C@H]2C1	71782843	YWODRIVKZDDQEI-UFFGRJIKSA-N	164.292	3.325	0	40	AGAB	
CC(C)CCC(=O)Nc1ccccc1	1643308	FPKSEOCMIPFMFE-UHFFFAOYSA-N	191.274	3.061	0	40	AGAB	
CC(C)n1cc(C(C)(C)C)[nH]c1=S	4113130	IMNFEKWUDGOZHN-UHFFFAOYSA-N	198.335	3.424	0	40	AGAB	
CC/C(C)=C1/CC(C)(C)N=C1C	4722906	CIKOYDSGGAIVHQ-NTMALXAHSA-N	165.280	3.356	0	40	AGAB	
CC(C)(C)c1ccc2cc[nH]c2c1	14984992	VNMQJWPTYZPZDM-UHFFFAOYSA-N	173.259	3.465	0	40	AGAB	in-vitro
CCOC(=O)C=C1CCCCCCC1	19721639	FMPNNLCEQAFVEF-UHFFFAOYSA-N	196.290	3.220	0	40	AGAB	
CC(C)(C)c1nc2ccccc2o1	34484471	IORNPTDHRCBFER-UHFFFAOYSA-N	175.231	3.125	0	40	AGAB	in-vitro
Cc1nc(C(C)(C)C)nc(Cl)c1C	37947837	PNMJMLUNNXAYOK-UHFFFAOYSA-N	198.697	3.044	0	40	AGAB	in-vitro
CC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C	388668	XHXUANMFYXWVNG-DLOVCJGASA-N	198.306	3.010	0	40	AGAB	biogenic,in-vitro
CCCSCSCCC	1621622	MRSXHGPXVSDYAH-UHFFFAOYSA-N	164.339	3.230	0	40	AGAB	
CCC[C@H](O)c1ccccc1CC	39120344	XQEUZAOKVCPKFJ-LBPRGKRZSA-N	178.275	3.083	0	40	AGAB	
CN[C@H](C)[C@@H](C)c1ccc(Cl)cc1	72266607	VKHYOQBLPNDMEW-RKDXNWHRSA-N	197.709	3.051	0	40	AGAB	in-vitro
Cc1cc(C(C)C)cc(Cl)n1	83963338	AWIUNHGSPIGOHC-UHFFFAOYSA-N	169.655	3.167	0	40	AGAB	
C[C@]1([Si](C)(C)C)Cc2ccccc21	195753037	FOPPMGYPVAXAHE-LBPRGKRZSA-N	190.362	3.378	0	40	AGAB	
CC1(C)[C@H]2CC[C@]1(C)C1=C2CN=N1	4671514	RUGMZFPDGUWWIA-GZMMTYOYSA-N	176.263	3.162	0	40	AGAB	
CCCCN(C)Cc1ccc(C)cc1	4690070	HQDWNHKSVWXTMM-UHFFFAOYSA-N	191.318	3.227	0	40	AGAB	
c1ccc(Oc2ccoc2)cc1	16125361	NVWFUVMWGOXULH-UHFFFAOYSA-N	160.172	3.072	0	40	AGAB	
Cc1ccccc1NCc1ccco1	19964943	GVAFADHNSYZXOJ-UHFFFAOYSA-N	187.242	3.200	0	40	AGAB	
CCCCC/C=C/OCC	83316829	SDTIAHWPSZKYHU-CMDGGOBGSA-N	142.242	3.117	0	40	AGAB	
CCC[C@@H](C)c1ccc(O)cc1	1586324	JTHGIRIGZAGNOX-SECBINFHSA-N	164.248	3.296	0	40	AGAB	
CC(C)[C@@H]1C=Cc2ccccc21	1670984	VTACPFVLSHWTGG-NSHDSACASA-N	158.244	3.453	0	40	AGAB	
CCC(=O)c1ccc(Cl)cc1C	49805799	GZBQXWGNORCIRD-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CC[C@@H](C)C(=O)c1c(F)cccc1F	69758964	QGEIRVKLRSHHGI-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
CNC/C=C/c1ccc(C(C)C)cc1	70453258	ONUALCALWJLPHZ-SNAWJCMRSA-N	189.302	3.043	0	40	AGAB	
CC[C@H](C)C(=O)c1ccccc1F	82561313	CNXAMVHSXYUKKO-QMMMGPOBSA-N	180.222	3.055	0	40	AGAB	
CC1=Cc2cc(C)sc2C1	141265878	ZCSGLDVLZVCESG-UHFFFAOYSA-N	150.246	3.016	0	40	AGAB	
CCOC(=N)c1cccc(Cl)c1C	228942193	SVOFQIDQSCSSSY-UHFFFAOYSA-N	197.665	3.010	0	40	AGAB	
Cc1cc(Cl)c(Cl)nc1Cl	334917	DBOPDFFTUIMICA-UHFFFAOYSA-N	196.464	3.350	0	40	AGAB	
Cc1ccc(-c2ccc(C=O)o2)cc1	569357	RNXBPIBAPRFYIS-UHFFFAOYSA-N	186.210	3.068	0	40	AGAB	in-vitro
Cc1onc2cc(C(C)(C)C)ccc12	5537927	SLTIUGOLHUZYDM-UHFFFAOYSA-N	189.258	3.434	0	40	AGAB	
Cc1cccc(NCC(C)(C)C)c1	41051065	XEGDRAJUSFMLGS-UHFFFAOYSA-N	177.291	3.453	0	40	AGAB	
CCSc1cccc(C)c1C	95729767	SNVZPPWNPWLGKE-UHFFFAOYSA-N	166.289	3.415	0	40	AGAB	
CC(C)CCOc1ccc(S)cc1	95730626	XFPVKWHUTMQNCP-UHFFFAOYSA-N	196.315	3.400	0	40	AGAB	
CCCC(=O)Nc1cccc(Cl)c1	383497	QOKSOJARIYYAAO-UHFFFAOYSA-N	197.665	3.079	0	40	AGAB	
CC/C=C/CCCCC(OC)OC	5761882	UVCRVXVBFFMDFR-AATRIKPKSA-N	186.295	3.132	0	40	AGAB	
Cc1ccc([C@@H](C)NC(C)C)s1	19881037	FKQAGTBEMOSUDG-SECBINFHSA-N	183.320	3.116	0	40	AGAB	
CCCCCc1cc(C)ccc1O	16638662	HOWYOMNTSWEROD-UHFFFAOYSA-N	178.275	3.433	0	40	AGAB	
CCCN[C@@H](C)c1ccc(F)c(F)c1	19507233	ZUXOHAMJJDWKIJ-QMMMGPOBSA-N	199.244	3.025	0	40	AGAB	
C/C=C(/C)C(=O)OCCCCCC	20231721	JTCIUOKKVACNCK-YHYXMXQVSA-N	184.279	3.076	0	40	AGAB	
Cc1ccccc1OCC1CC(C)C1	85391628	GPQHNRVPVMFBPL-UHFFFAOYSA-N	190.286	3.420	0	40	AGAB	
c1onc2c1C1C[C@H]3CC2C[C@@H](C1)C3	18090443	QMVUIWCBXDLNMD-BQKDNTBBSA-N	189.258	3.066	0	40	AGAB	
CCOC(=N)c1ccc2ccccc2c1	34079575	OCAQOWVZZDHCRV-UHFFFAOYSA-N	199.253	3.202	0	40	AGAB	
CCC(=O)c1ccccc1OC(C)C	19472021	FQMQXOATTGMCFM-UHFFFAOYSA-N	192.258	3.067	0	40	AGAB	
c1ccc2cc(CNC3CC3)ccc2c1	21964096	KLEUEPQGQDNMNK-UHFFFAOYSA-N	197.281	3.092	0	40	AGAB	
Cc1cc(C)cc([C@](C)(O)C(C)C)c1	37745898	DDHCHOQIARMMAP-CYBMUJFWSA-N	192.302	3.167	0	40	AGAB	
C1C2CC3C4CC5CC(C14)C(C2)C3C5	57532448	ZICQBHNGXDOVJF-UHFFFAOYSA-N	188.314	3.325	0	40	AGAB	in-vitro
Fc1ccc2ccsc2c1F	238623130	MGJSBXGEXUZLCL-UHFFFAOYSA-N	170.183	3.180	0	40	AGAB	
CC[C@@H](C)N[C@@H](C)c1ccccc1	2027683	PXWVXIBJJNDWLW-MNOVXSKESA-N	177.291	3.136	0	40	AGAB	
CC(C)SCC(=O)c1ccccc1	37687533	YCKRTJJSPSXWSZ-UHFFFAOYSA-N	194.299	3.011	0	40	AGAB	
CCCCNCc1cccc(C)c1C	37854445	XFPZICBEMZGJQE-UHFFFAOYSA-N	191.318	3.193	0	40	AGAB	
CC/C=C\C1CCCC1	90414936	VBTJJCNOBRVHLY-UTCJRWHESA-N	124.227	3.143	0	40	AGAB	
CC(C)(C)c1cccc(Cl)c1O	1737439	UBHJDCKSYYGMRI-UHFFFAOYSA-N	184.666	3.343	0	40	AGAB	in-vitro
CC[C@H](O)c1ccccc1C(C)C	2032992	AXTAHZUINHMAJB-LBPRGKRZSA-N	178.275	3.253	0	40	AGAB	
CO[C@@H](c1ccc(S)cc1)C(C)C	72220234	DJNYATLSEYKTOR-LLVKDONJSA-N	196.315	3.319	0	40	AGAB	
CCCc1ccc([C@@H](N)C(C)C)cc1	4207199	DRTBCQLCEWEVLT-ZDUSSCGKSA-N	191.318	3.295	0	40	AGAB	in-vitro
CCC(C)(C)NCc1ccccc1F	13718216	BFFPGINOZGYHPD-UHFFFAOYSA-N	195.281	3.104	0	40	AGAB	
c1ccc2c(c1)NCC21CCCCC1	39644639	RCCSQDBNKNGWCP-UHFFFAOYSA-N	187.286	3.314	0	40	AGAB	in-vitro
CCC[C@@H](C)CNc1cnccc1C	70958210	JHNSKSCUARNPRI-SNVBAGLBSA-N	192.306	3.238	0	40	AGAB	
C=C[Si]1(C=C)CCCCC1	195757430	RXRBFWPLBQOHAL-UHFFFAOYSA-N	152.313	3.070	0	40	AGAB	
Cc1ccccc1[C@@H]1CCCC[C@@H]1O	1697032	FTDCRHPZMQFMID-STQMWFEESA-N	190.286	3.014	0	40	AGAB	
CC(C)CCNc1cc(F)ccc1F	19907790	ZXMGOYBOTDGNGT-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
c1ccc(-c2cccc3c2CCN3)cc1	34750862	LYOLFBFLUVRUCT-UHFFFAOYSA-N	195.265	3.322	0	40	AGAB	in-vitro
CCC(CC)C(=O)c1ccc(F)cc1	36940551	JLCMQVOIKFALSX-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)(C)[Si]C(C)(C)C	195816737	JTGAUXSVQKWNHO-UHFFFAOYSA-N	142.318	3.127	0	40	AGAB	
CC(C)(C)c1cnc(C2CCC2)o1	252497787	QPSPJVAHEYVEGC-UHFFFAOYSA-N	179.263	3.240	0	40	AGAB	
CCC(C)(C)c1cccs1	1685149	IISLAZKHNIRSPK-UHFFFAOYSA-N	154.278	3.436	0	40	AGAB	
CC[C@](C)(C(=O)O)C1CCCCC1	17377363	NTPOMWUYRCHYDB-NSHDSACASA-N	184.279	3.068	0	40	AGAB	
CC[C@H](C)Nc1ccc(F)cc1C	19961480	KKYVURDPXFVVRL-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
Fc1cccc2c1NCC21CCCC1	71484990	BRAJJLXWBJFLEV-UHFFFAOYSA-N	191.249	3.063	0	40	AGAB	in-vitro
CC(=O)Oc1cc(C(C)C)ccc1C	1693693	OXZSUQJHKQOGOK-UHFFFAOYSA-N	192.258	3.044	0	40	AGAB	endogenous,in-man
CC[C@@]1(C)Cc2ccccc2C(C)=N1	4834629	WCZULFIGZWKRAE-ZDUSSCGKSA-N	187.286	3.220	0	40	AGAB	
CCCC(=O)c1ccccc1Cl	36179710	FDPBBAUOCMWIAO-UHFFFAOYSA-N	182.650	3.323	0	40	AGAB	
CCc1ccc(-c2nccs2)cc1	41204782	JQZWLKZFQQTQLZ-UHFFFAOYSA-N	189.283	3.373	0	40	AGAB	
CC(C)N[C@H](C)[C@H](C)c1ccccc1	1565290	XJQQJHAMPXNGPH-NWDGAFQWSA-N	191.318	3.177	0	40	AGAB	
CC(C)C[C@@H](C)C(C)C	2019394	ODGLTLJZCVNPBU-SECBINFHSA-N	128.259	3.325	0	40	AGAB	
Cc1cc([C@@H](N)C(C)C)c(C)s1	34938895	VQMVKORSVCTELW-JTQLQIEISA-N	183.320	3.021	0	40	AGAB	in-vitro
CC[C@@](C)(O)c1ccc(Cl)s1	86336356	FEKKDCGUZXJABQ-MRVPVSSYSA-N	190.695	3.019	0	40	AGAB	
CCC[C@@](C)(O)c1cccc(F)c1C	95739353	NDQZMZXFQQJGSG-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
CSc1c(Cl)cncc1Cl	145202585	ODLXFLUNUFVITB-UHFFFAOYSA-N	194.086	3.110	0	40	AGAB	
Cc1oc(C(C)C)c(C)c1C	13610641	JWJZGSKIMZWLLH-UHFFFAOYSA-N	152.237	3.328	0	40	AGAB	
CC(C)CCNc1ccc(F)c(F)c1	19918128	VPQDAKCRXQISSV-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
CC(C)(C)Oc1ccc(N)cc1Cl	20507033	UUXBZGOILICMAR-UHFFFAOYSA-N	199.681	3.100	0	40	AGAB	
CCc1ccc(CC)n1C(C)C	39104052	JUFKXZLDUVELKY-UHFFFAOYSA-N	165.280	3.194	0	40	AGAB	
CC(C)=C(C)c1ccc(C(=O)O)cc1	39120446	ZELRASFYVOUIRY-UHFFFAOYSA-N	190.242	3.198	0	40	AGAB	
CCC[C@H](OC)c1ccc(S)cc1	72220235	ZMFSZUMBNASDNJ-NSHDSACASA-N	196.315	3.463	0	40	AGAB	
CC(C)(C)c1cncc(C(C)(C)C)n1	96319134	PJPYRVPMKKRTCF-UHFFFAOYSA-N	192.306	3.072	0	40	AGAB	
ONc1ccc(-c2ccccc2)cc1	901785	MYVLYOJYVMLSFA-UHFFFAOYSA-N	185.226	3.155	0	40	AGAB	in-vitro
CCN[C@H](CC)c1ccc(C)cc1	19802235	GPQNRBJEJPCEAT-GFCCVEGCSA-N	177.291	3.056	0	40	AGAB	in-vitro
Cc1cc(Cl)ncc1C(F)(F)F	26460010	VXQQNFYIASWQGE-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
CCC(=O)c1cc(CC)ccc1CC	70440061	IPCAKRSNPFNNJL-UHFFFAOYSA-N	190.286	3.404	0	40	AGAB	
C[C@H]1CC=C2C[C@@H](O)CC[C@]2(C)[C@@H]1C	5014729	YYLHWDZLSYWUAF-JULQROHOSA-N	194.318	3.140	0	40	AGAB	
CCCCSC1=NCCCS1	5048893	ZJRKXQLOQNTBCY-UHFFFAOYSA-N	189.349	3.013	0	40	AGAB	
CCCN[C@@H](C)c1ccc(C)c(C)c1	19807435	BWCFEBAFUXQTER-LBPRGKRZSA-N	191.318	3.364	0	40	AGAB	
Cc1cccc(CNc2cccnc2)c1	19884139	YWMXEBXUAWFEJQ-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
Cc1cc(C)c(-c2cc[nH]n2)c(C)c1	42415020	UCZMYYFCKIVTMP-UHFFFAOYSA-N	186.258	3.002	0	40	AGAB	
CC[C@@H](O)c1cccc(C(C)C)c1	95729343	ITIZWGHNYGSPNI-GFCCVEGCSA-N	178.275	3.253	0	40	AGAB	
[C-]#[N+]c1cc(C(F)(F)F)ccc1F	104395529	GERACXZQBAAWOZ-UHFFFAOYSA-N	189.111	3.395	0	40	AGAB	
C[C@@]1(O)CC[C@@H]2CCCC[C@]2(C)C1	4569480	PELLJSKYFDRSAW-QJPTWQEYSA-N	182.307	3.118	0	40	AGAB	
C[C@@H]1CC=C2C[C@@H](O)CC[C@]2(C)[C@@H]1C	5014728	YYLHWDZLSYWUAF-VCDKRKBESA-N	194.318	3.140	0	40	AGAB	
CCCCC(=O)c1ccccc1OC	5308272	BDXUPRHNPQNYBK-UHFFFAOYSA-N	192.258	3.068	0	40	AGAB	
CCC[C@@H](C)Nc1ccccc1OC	19902107	JKLFJKPIJJTQEE-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
Oc1ccc(F)cc1C1=CCCCC1	62701919	VAUVCLGPZNGLPR-UHFFFAOYSA-N	192.233	3.489	0	40	AGAB	
C1CCC(NCCCC2CC2)CC1	96528407	ANWMUTJKIABLSZ-UHFFFAOYSA-N	181.323	3.099	0	40	AGAB	
CC(C)(C)CC(=O)Nc1ccccc1	1648384	HZCWUGRBJGUUFB-UHFFFAOYSA-N	191.274	3.061	0	40	AGAB	
c1ccc([C@@H]2Cc3ccccc32)cc1	3107556	KZQCCCQLHQIETD-AWEZNQCLSA-N	180.250	3.375	0	40	AGAB	
NC(C1CCCCC1)C1CCCCC1	34450493	QVQGTNFYPJQJNM-UHFFFAOYSA-N	195.350	3.474	0	40	AGAB	in-vitro
Clc1ccc(-c2nccs2)cc1	39424628	ZOXFEAVBPDEHEV-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	
CC[C@H](C)Nc1ccccc1C	19965108	JJZPBBNEMGOLAZ-JTQLQIEISA-N	163.264	3.205	0	40	AGAB	
CC(=O)c1ccc(OC(C)(C)C)cc1	20134161	GOYJWIRYQHFXDZ-UHFFFAOYSA-N	192.258	3.067	0	40	AGAB	in-vitro
Cc1ccccc1[C@H](N)CC(C)C	37466847	JLSPINKVLBVMGK-GFCCVEGCSA-N	177.291	3.041	0	40	AGAB	in-vitro
Nc1ccc2c(c1)CCc1ccccc1-2	1641033	BGBZGVMOWSGRTE-UHFFFAOYSA-N	195.265	3.034	0	40	AGAB	
C[C@H]1CCc2ccc(Cl)cc2N1	71479825	PFLCRVYXSNLDPG-ZETCQYMHSA-N	181.666	3.087	0	40	AGAB	
CC[C@@H](O)c1cccc(C(C)(C)C)c1	95729354	IVRIEPBFNNWPKY-GFCCVEGCSA-N	192.302	3.428	0	40	AGAB	
C[C@@H]1CCCc2cc(C=O)sc21	96510412	MYSYBLFORNAPDX-SSDOTTSWSA-N	180.272	3.000	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1ccc(C)o1	19882276	VEGUDDGUQKLKGD-PSASIEDQSA-N	181.279	3.037	0	40	AGAB	
CCC[C@H](O)c1ccc(CC)cc1	32007207	NMBGYFYUCRRINS-LBPRGKRZSA-N	178.275	3.083	0	40	AGAB	
CC[C@@H]1CCC[C@H]1CC	88242678	JKMYLSLBFNMSFP-RKDXNWHRSA-N	126.243	3.223	0	40	AGAB	
C(=C/c1ccco1)\c1ccco1	1718643	AMVKSLDIFMJFIG-AATRIKPKSA-N	160.172	3.043	0	40	AGAB	
CCSc1ccc(CC)cc1	34411507	IKRKPQKLWKQUGP-UHFFFAOYSA-N	166.289	3.361	0	40	AGAB	
CCCCC/C=C(\C)C(=O)OCC	39331187	SWPHJOSYKWMQGV-MDZDMXLPSA-N	184.279	3.076	0	40	AGAB	
Cc1cccc(C(F)F)c1F	112731885	CEYSRKWTPANDBE-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	
CCCCCC(=O)CC(C)C	1690089	RZKJRTYHOUYGGM-UHFFFAOYSA-N	156.269	3.182	0	40	AGAB	
Cc1ccc(NCC(C)C)cc1	19964386	WZWNIVYQWJRDQX-UHFFFAOYSA-N	163.264	3.063	0	40	AGAB	in-vitro
CC[C@@H](C)Nc1cccc(F)c1C	43319701	XHRCGRBTKMSFCO-MRVPVSSYSA-N	181.254	3.345	0	40	AGAB	
Cc1cccc(CCC(F)(F)F)c1	66330509	XGKAIPDEIOSEFJ-UHFFFAOYSA-N	188.192	3.490	0	40	AGAB	
CC1=Cc2c(C)cc(C)cc2C1	71241988	OSNBXQPGMJVNOI-UHFFFAOYSA-N	158.244	3.263	0	40	AGAB	
FC(F)c1ccc(C(F)(F)F)cn1	238696304	CBFFKBAYQIKQFK-UHFFFAOYSA-N	197.106	3.038	0	40	AGAB	
CCCCNc1cccc(C)c1	5138976	UUSGZWZUYJHBJS-UHFFFAOYSA-N	163.264	3.207	0	40	AGAB	
CC(C)c1ccc2cccc(O)c2n1	5384799	SROIKOWWTSXBCI-UHFFFAOYSA-N	187.242	3.064	0	40	AGAB	
C[C@H]1CCC[C@H](NC2CCCCC2)C1	19878898	VZMMRZKEPUBVML-AAEUAGOBSA-N	195.350	3.487	0	40	AGAB	
Oc1cccc(NCc2ccccc2)c1	20193951	FJOQLJFFNTWVOV-UHFFFAOYSA-N	199.253	3.004	0	40	AGAB	
CC(C)(C)Oc1ccc(Cl)cc1N	20507041	ZYGHQBMMCCGBKR-UHFFFAOYSA-N	199.681	3.100	0	40	AGAB	
CC(C)(C)[C@H]1CCCC[C@H]1NC1CC1	22147046	LPLVWNPRESCKGE-NWDGAFQWSA-N	195.350	3.343	0	40	AGAB	
CCC(O)(CC)c1ccc(Cl)cc1	37658049	HHRAFQSXAIGENZ-UHFFFAOYSA-N	198.693	3.348	0	40	AGAB	
CNCC[C@@H](C)c1ccccc1Cl	41209281	VOLNOEUIPUKIAJ-SECBINFHSA-N	197.709	3.053	0	40	AGAB	
FCCCSCc1ccccc1	72265989	DRVLRLSEJIFENC-UHFFFAOYSA-N	184.279	3.279	0	40	AGAB	
C/C=C/C=C\CCCC	83316555	HKEBYUNPANBGPL-PKWCJPJFSA-N	124.227	3.309	0	40	AGAB	
Cc1ccc(OC(F)(F)F)cc1F	95215473	KKHIHDUDOZKUCU-UHFFFAOYSA-N	194.127	3.033	0	40	AGAB	
Cc1c(Cl)cccc1NC(C)C	19905499	CDFGAXXPIIJXSS-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
Cc1cc(F)ncc1-c1ccccc1	47207658	BJNPCYFFWBWWBT-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CCC(O)(CC)c1ccc(C)cc1C	55235367	CSDKKDCAANQGKY-UHFFFAOYSA-N	192.302	3.311	0	40	AGAB	
CC(C)[C@@H](O)c1ccc(Cl)cc1	3635895	IUDYYMMLSPXXSL-SNVBAGLBSA-N	184.666	3.029	0	40	AGAB	
CCCCCN[C@@H](C)c1ccc(C)o1	19901387	OSHMZFFPAGHNAJ-NSHDSACASA-N	195.306	3.429	0	40	AGAB	
CCC(CC)Nc1ccc(F)cc1	19942168	OXBFHRFCWJZWIZ-UHFFFAOYSA-N	181.254	3.426	0	40	AGAB	
CC(C)c1cccc2sc(N)nc12	20432686	GRUGSZVVRNGXOX-UHFFFAOYSA-N	192.287	3.002	0	40	AGAB	in-vitro
CC/C=C\CCCCCCOC(C)=O	5190076	DEOHUYGDZACDBU-PLNGDYQASA-N	198.306	3.466	0	40	AGAB	
CC(C)CCN[C@H]1CCCC[C@@H]1C	19911856	FVLYJCIPPAALRP-RYUDHWBXSA-N	183.339	3.201	0	40	AGAB	
CC(C)CCN[C@@H]1CCC[C@H](C)C1	19911861	VNBKSAJLVJHSLL-NWDGAFQWSA-N	183.339	3.201	0	40	AGAB	
CC(C)(C)CCC(=O)c1cscn1	39185644	HOVMVTKDZBSCKW-UHFFFAOYSA-N	197.303	3.152	0	40	AGAB	in-vitro
CC(C)CNC1CCC(C(C)C)CC1	54554364	QSMMXGZKTZTGAJ-UHFFFAOYSA-N	197.366	3.447	0	40	AGAB	
Oc1ccc2cccc(Cl)c2c1	62718984	XSMAIDLOXKONHB-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
CC/C=C(/C)c1ccccc1	91364346	PLPHXVSTHYOUJO-YFHOEESVSA-N	146.233	3.500	0	40	AGAB	
CCSCc1ccccc1F	95740281	LMVSAWQFQYNZQR-UHFFFAOYSA-N	170.252	3.079	0	40	AGAB	
CCC[C@@H](C)C1=NC(C)(C)CCO1	5160906	WNQNQWOLNDJQBA-SECBINFHSA-N	183.295	3.020	0	40	AGAB	
CCCCCCN[C@H]1C=CCCC1	5523979	BLVCEQDHYPYEIC-LBPRGKRZSA-N	181.323	3.265	0	40	AGAB	
CC(=O)CC(C)(C)c1ccc(F)cc1	11631289	JBQJIHLKNRXCFK-UHFFFAOYSA-N	194.249	3.082	0	40	AGAB	in-vitro
Cc1cccc(NCc2ccccn2)c1	19877332	IXFPIDWWAOWRPT-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
C[C@@H]1CC(C)(C)c2cccc(N)c21	34311538	KYWYAWFSWFSPAY-MRVPVSSYSA-N	175.275	3.054	0	40	AGAB	in-vitro
CC(=O)c1cc(C)c(Cl)c(C)c1	43502037	IKBSPXLJZGGWFK-UHFFFAOYSA-N	182.650	3.159	0	40	AGAB	
Br/C=C\c1ccccc1	56953483	YMOONIIMQBGTDU-SREVYHEPSA-N	183.048	3.052	0	40	AGAB	
CC(C)CC[C@@H]1CC[C@H]2C[C@H]2C1=O	242574976	NNNPNVBSMGVVOB-OUAUKWLOSA-N	180.291	3.038	0	40	AGAB	
Cc1cc(Cc2ccccc2)ccc1O	1712778	JPCITNVIXXYRQK-UHFFFAOYSA-N	198.265	3.291	0	40	AGAB	
CC1(C)[C@@H]([N+]#N)[C@@]2(C)CC[C@@H]1C2	5004525	IIDDTVDKQFKZGB-MRTMQBJTSA-N	165.260	3.054	0	40	AGAB	
CCSc1nc(C)c(CC(C)C)[nH]1	20028140	IIDMWVZITAWAFR-UHFFFAOYSA-N	198.335	3.029	0	40	AGAB	
C[C@H]1CCCC[C@@H]1Nc1ccccn1	20561825	SKFMOLHFUXZZPK-QWRGUYRKSA-N	190.290	3.072	0	40	AGAB	
CCC(=O)CSc1cccc(C)c1	50182046	NWOFSBKERILTRO-UHFFFAOYSA-N	194.299	3.066	0	40	AGAB	
C1=C[C@@H]2[C@H]3C=C[C@H]1[C@H]2c1ccccc13	104283194	SPYWZDSAIBRYMN-MWQHPAIMSA-N	180.250	3.239	0	40	AGAB	
CCOC(OCC)[C@@]1(C)CC=CCC1	2046434	JLVCSDQZVZQWEB-LBPRGKRZSA-N	198.306	3.132	0	40	AGAB	
Cc1ccc2[nH]c3ccc(O)cc3c2c1	14489321	HGWWJXCROVKODY-UHFFFAOYSA-N	197.237	3.335	0	40	AGAB	biogenic
C1=CC[C@@H](c2nc3ccccc3[nH]2)CC1	134055	OAHBJWHRMOTVSW-SNVBAGLBSA-N	198.269	3.387	0	40	AGAB	in-vitro
CC1=CCCC(C)(C)[C@H]1/C=C/C(=O)O	5328560	MBPJEWGHOUWRLB-FGEFZZPRSA-N	194.274	3.010	0	40	AGAB	
CC(C)CNc1ccc2c(c1)CCC2	19913744	QBDGXWWZZRULJI-UHFFFAOYSA-N	189.302	3.243	0	40	AGAB	
Cc1cccc(NCC(C)C)c1C	19964243	TXJXUCSVDRKKGE-UHFFFAOYSA-N	177.291	3.371	0	40	AGAB	
Nc1ccc(F)cc1-c1ccccc1	37594027	JDRKNEMJCQALHM-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	in-vitro
Fc1ccc2ccc(Cl)nc2c1	71373499	CZWRXWIIFBLBEH-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	in-vitro
C/C=C/C=C\C=C(C)C	98175095	AHXXJOUHGBPWGW-DEQVHDEQSA-N	122.211	3.085	0	40	AGAB	
CC(=O)O/C=C1\C(C)=CCCC1(C)C	101490325	VUUTWRQEWRXJAS-DHZHZOJOSA-N	194.274	3.200	0	40	AGAB	
CCc1ccc(CN(CC)CC)cc1	6359150	SBSQUCUSGSSNMR-UHFFFAOYSA-N	191.318	3.091	0	40	AGAB	
CC[C@@H](C)Nc1ccc(F)c(F)c1	19918402	SCSYQTKCWBLXRB-SSDOTTSWSA-N	185.217	3.175	0	40	AGAB	
CC[C@@H](N)CCC1CCCCC1	36683972	XETZAXSJKQDQDH-LLVKDONJSA-N	169.312	3.084	0	40	AGAB	in-vitro
Cc1c(Cl)cc(Cl)cc1C#N	78008980	URRDPEWKDPVQJE-UHFFFAOYSA-N	186.041	3.174	0	40	AGAB	
CCc1ccc([C@H](C)NC2CC2)cc1	19389261	HOZSUSJOGZCLTG-JTQLQIEISA-N	189.302	3.062	0	40	AGAB	
Oc1cccc2c1[nH]c1ccccc12	34064621	QBPAUIDFWFXLKB-UHFFFAOYSA-N	183.210	3.027	0	40	AGAB	
CC[C@](C)(O)c1cccc(C(C)C)c1	95738992	DNFFITKUJTUBJF-ZDUSSCGKSA-N	192.302	3.428	0	40	AGAB	
C=C[Si](C)(C)C(C)(C)C	196324125	QIFZBTPXXULUNF-UHFFFAOYSA-N	142.318	3.220	0	40	AGAB	
c1ccc2c(c1)SCCCS2	1632296	XIZWKFJENMQBFI-UHFFFAOYSA-N	182.313	3.275	0	40	AGAB	
CSc1ccccc1C(=O)C1CC1	2514272	UKCFBWHXINMIEC-UHFFFAOYSA-N	192.283	3.001	0	40	AGAB	
Cc1cccc(CNC2CCCC2)c1	4681543	IAAWOZKMYWZSOD-UHFFFAOYSA-N	189.302	3.027	0	40	AGAB	
CC(C)CCN[C@H](C)c1cccs1	19911967	ZMOMQXHWOYIAOQ-SNVBAGLBSA-N	197.347	3.445	0	40	AGAB	
CCCNc1cc(Cl)ccc1OC	19914220	XAFRDFYLVWOUCF-UHFFFAOYSA-N	199.681	3.171	0	40	AGAB	
CC[C@H](C)CNc1cccc(OC)c1	20092677	AWJCLRQOYJNXFZ-JTQLQIEISA-N	193.290	3.153	0	40	AGAB	
CC[C@H](C)C(=O)c1c(F)cccc1F	69758965	QGEIRVKLRSHHGI-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
CCCC(=O)Oc1ccc(Cl)cc1	383720	CLXDRKZHOMSWBH-UHFFFAOYSA-N	198.649	3.046	0	40	AGAB	
Cc1ccc(OCCC(C)C)c(N)c1	14629556	GDDFNLRRRZCAAS-UHFFFAOYSA-N	193.290	3.002	0	40	AGAB	
Cc1ccc(NC(C)C)cc1Cl	19900740	TXQIWIOAMGBOPB-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
C=CSC(F)(F)C(F)(F)F	91252528	JHEGDHMSDUUBBZ-UHFFFAOYSA-N	178.125	3.018	0	40	AGAB	
Cc1cc(C(F)F)sc1C	575629304	PDRVZKIVEAHHTC-UHFFFAOYSA-N	162.204	3.303	0	40	AGAB	
CC(C)(C)CC(=O)c1ccccc1F	2514157	GSAGLACKEKPELM-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CCOc1ccc(Cl)c(Cl)c1	2568097	XNQPWFQUTKAKMD-UHFFFAOYSA-N	191.057	3.392	0	40	AGAB	
CCCNc1c(C)cccc1C	6920240	JTYPATHQWVWUDX-UHFFFAOYSA-N	163.264	3.125	0	40	AGAB	
Cc1ccnc([C@@H]2C=CCCC2)c1	45028377	AOAGBWFKRQVCIR-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
CCCCCCNc1cccc(F)n1	70190897	LSOOPDSBAHVWPW-UHFFFAOYSA-N	196.269	3.213	0	40	AGAB	
Cc1cnc(Cl)c(C(F)(F)F)c1	85384912	SKJFIDMGDCLLJF-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
CC(C)(C)O[C@@H]1C[C@@]12CCC21CC1	1277756	PGOXPKLOUVIZRN-SKDRFNHKSA-N	180.291	3.134	0	40	AGAB	
CCCCc1nc(C)oc1C(C)C	1645090	DKMCAUSUYOFBBT-UHFFFAOYSA-N	181.279	3.449	0	40	AGAB	
CCC[C@H](C)Oc1ccc(C)cc1N	8702578	NHUVMDORABKZMC-JTQLQIEISA-N	193.290	3.145	0	40	AGAB	
Cc1cc2c(cc1O)[nH]c1ccccc12	14489316	ZLOJFAGTWDOURE-UHFFFAOYSA-N	197.237	3.335	0	40	AGAB	endogenous,in-man
C[C@@H](O)c1ccccc1-c1ccccc1	17379610	ZCJANMPFIVCFCY-LLVKDONJSA-N	198.265	3.407	0	40	AGAB	in-vitro
CCCNCc1c(C)cc(C)cc1C	19807360	NRKSWMGIGWJDDC-UHFFFAOYSA-N	191.318	3.111	0	40	AGAB	
Cc1ccc2c(F)cccc2c1	71256765	MDSLJGXCXXGXEX-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
CC[C@@H](O)c1cc(C)c(Cl)c(C)c1	95729372	XTOKTUXXPMNBHD-SNVBAGLBSA-N	198.693	3.400	0	40	AGAB	
CCc1nc2ccccc2cc1C	1723507	VFCWSYWYYWLKGY-UHFFFAOYSA-N	171.243	3.106	0	40	AGAB	
CC(C)c1ccc([C@@H](N)C(C)C)cc1	4206616	QRCHQGBLIXDUTD-ZDUSSCGKSA-N	191.318	3.466	0	40	AGAB	in-vitro
Cc1n[nH]cc1-c1ccccc1Cl	15923412	COMPGPWYKZNXNH-UHFFFAOYSA-N	192.649	3.039	0	40	AGAB	in-vitro
CC(C)CNC1[C@@H](C)CCC[C@@H]1C	19882958	XXNRLLMUSKDHNH-QWRGUYRKSA-N	183.339	3.057	0	40	AGAB	
CCC[C@@](C)(O)c1cc(F)ccc1C	86336496	JBPBILFGWPMTFS-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
CC[C@@](C)(N)Cc1ccc(Cl)cc1	1606977	NIUIFCGWQZMLLS-LLVKDONJSA-N	197.709	3.010	0	40	AGAB	
CCCCNCc1ccc(C)c(C)c1	34990940	WARBQQHYTFIVHK-UHFFFAOYSA-N	191.318	3.193	0	40	AGAB	
CCC[C@H](O)c1ccc(C)cc1C	36156348	INZYISNJLSTJBA-LBPRGKRZSA-N	178.275	3.137	0	40	AGAB	
FC(F)(F)/C=C(/Cl)C(F)(F)F	64370186	JRENXZBKMHPULY-OWOJBTEDSA-N	198.493	3.234	0	40	AGAB	
CC(C)CCN(C)CCC(C)C	149472231	MBROYQPTQBQIPC-UHFFFAOYSA-N	171.328	3.010	0	40	AGAB	
c1cc2cc(C3CC3)ccc2[nH]1	16947427	TUEAWFOWZWBRBR-UHFFFAOYSA-N	157.216	3.045	0	40	AGAB	in-vitro
CCc1ccc2c(c1)CCCC2	54962203	DLHGUEXPTGUBGR-UHFFFAOYSA-N	160.260	3.128	0	40	AGAB	
C=Cc1ccc(C(=O)C(C)C)cc1	59343917	HOLBZVOMJXOIPE-UHFFFAOYSA-N	174.243	3.168	0	40	AGAB	
CC[C@@H](C)c1ccc(O)c(C(C)=O)c1	75580849	PAHAZPFBJGYIHV-MRVPVSSYSA-N	192.258	3.108	0	40	AGAB	
O=C1CCCC[C@H](C2CCCCC2)O1	1671037	ZAEADNDUWIXMBH-LLVKDONJSA-N	196.290	3.053	0	40	AGAB	
CCCCNc1cc(F)ccc1F	19907909	FPPZCENTPYZQSQ-UHFFFAOYSA-N	185.217	3.177	0	40	AGAB	
Cc1cc(C)c(NC(C)C)c(C)c1	32007065	CWRYADQYOFXMND-UHFFFAOYSA-N	177.291	3.432	0	40	AGAB	
CC[C@@H](C)NC[C@@H](C)c1ccccc1	10474934	WODPNHSKTCJCDH-VXGBXAGGSA-N	191.318	3.178	0	40	AGAB	
CC(C)C(=O)c1cc2ccccc2o1	20592578	IGAIWEBMXRYARK-UHFFFAOYSA-N	188.226	3.272	0	40	AGAB	in-vitro
CC[C@H](Nc1cccnc1C)C(C)C	85711455	NBZJUENGHQJRQW-NSHDSACASA-N	192.306	3.237	0	40	AGAB	
CC[C@@H](O)Cc1cccc(C(C)C)c1	96543525	RZEFWEMAIIUVSI-CYBMUJFWSA-N	192.302	3.123	0	40	AGAB	
CC1(C)[C@H]2CC[C@@]1(C)C1=C2CN=N1	102448209	RUGMZFPDGUWWIA-KWQFWETISA-N	176.263	3.162	0	40	AGAB	
C[C@H]1O[C@@]2(CS1)C[C]1CCC2CC1	1560407458	FWLYBHBHQAQFHA-GZMMTYOYSA-N	197.323	3.003	0	40	AGAB	
CC[C@@H]1CC[C@@H](C(C)(C)C)C(=O)C1	1577461	OXFISSFLBMTDBI-NXEZZACHSA-N	182.307	3.428	0	40	AGAB	
CC[C@H](C)[C@H](C)C(C)C	2040188	RUTNOQHQISEBGT-DTWKUNHWSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
Cc1ccc2c(c1C)N[C@@H](C)CC2	34174824	LTMNVXMANILBAH-VIFPVBQESA-N	175.275	3.050	0	40	AGAB	
CCC[C@@H](N)c1ccccc1Cl	38078512	KRMVPJTVBHKRGM-SNVBAGLBSA-N	183.682	3.140	0	40	AGAB	
CCCSc1ccc([C@@H](C)O)cc1	41166382	FWECRCPFXIMQHI-SECBINFHSA-N	196.315	3.242	0	40	AGAB	
C[C@H]1CC[C@@H]2[C@@H](C1)C2(C)C	100075116	BWRHOYDPVJPXMF-DJLDLDEBSA-N	138.254	3.079	0	40	AGAB	in-vitro
CC1=C[C@H](C)[C@H]2CO[C@H](C(C)C)[C@@H]1C2	1321452	KWFNXHGFKQKQNM-WKSBVSIWSA-N	194.318	3.260	0	40	AGAB	biogenic
Cc1ccc(-c2cccnc2)cc1	6755272	KUZNURGIXXKBEJ-UHFFFAOYSA-N	169.227	3.057	0	40	AGAB	
CCC(CC)NCCc1cccs1	19948904	CUDHFAKDRLNVEN-UHFFFAOYSA-N	197.347	3.069	0	40	AGAB	
C[C@H](O)c1cccc(Cl)c1Cl	32220223	QSCSGMDRGGZRRA-YFKPBYRVSA-N	191.057	3.047	0	40	AGAB	
C[C@@H](N)c1ccccc1-c1ccccc1	38070618	WPRJUUUGBBRPCJ-LLVKDONJSA-N	197.281	3.373	0	40	AGAB	in-vitro
Fc1ccc2c3c(cccc13)CC2	111459483	KMCDCJNPGSJRIH-UHFFFAOYSA-N	172.202	3.078	0	40	AGAB	
NC1CCC(C2CCCCC2)CC1	1685010	HUCGKSXUGYWDMJ-UHFFFAOYSA-N	181.323	3.084	0	40	AGAB	
CO[C@@H]1CC[C@H](C(C)C)[C@@H](C)C1	4429366	HHVPUWMVUPTRPR-HBNTYKKESA-N	170.296	3.094	0	40	AGAB	
Fc1cc(Cl)nc2ccccc12	6665656	VYPCSBKUBWRMSM-UHFFFAOYSA-N	181.597	3.027	0	40	AGAB	
CCCCN[C@@H](C)c1ccc(F)cc1	19907001	GLLGGCPKMYWLCL-JTQLQIEISA-N	195.281	3.276	0	40	AGAB	
C=CC[C@@H](CCCCCC)C(=O)OC	59586111	BUYYMEZGQXKJDS-NSHDSACASA-N	198.306	3.322	0	40	AGAB	
Fc1cc(F)cc(SC(F)F)c1	604221703	WWSOQHKOQYGIEB-UHFFFAOYSA-N	196.168	3.280	0	40	AGAB	
c1cnc2c(-n3cccc3)cccc2c1	1519976	LMXCXLRNKHOXFS-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
Cc1cc(Cl)c2c(c1)C(=O)[C@@H](C)C2	6522162	OPKMRRZOQIMLGD-ZETCQYMHSA-N	194.661	3.023	0	40	AGAB	
CCNc1ccccc1C(C)C	19907299	AQWCANJYAVHHSH-UHFFFAOYSA-N	163.264	3.242	0	40	AGAB	
Nc1cc(Cl)c2ccccc2c1	39650988	MIKONFKVUFZXPJ-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
FC(F)(F)c1ccnc2ccccc12	16159762	CLYXBXQWMBMXLO-UHFFFAOYSA-N	197.159	3.254	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(C)s1	36942683	QWQUWGOMFKENHK-SSDOTTSWSA-N	182.288	3.285	0	40	AGAB	
CO[C@@H](c1cccc(N)c1)C(C)(C)C	72210077	ZJRVXSWPXJSQES-NSHDSACASA-N	193.290	3.002	0	40	AGAB	
CCCC[C@@H](OC)c1ccc(N)cc1	72220290	ITQBBUDFGWFDSE-GFCCVEGCSA-N	193.290	3.147	0	40	AGAB	
CCSc1sccc1C	78013023	WIIZRSXXDCCSOI-UHFFFAOYSA-N	158.291	3.169	0	40	AGAB	
C/C=C\C1CCCCC1	82152354	IAHIMVFWYADCJJ-KXFIGUGUSA-N	124.227	3.143	0	40	AGAB	
CC(=O)c1cccc2ccsc12	88038280	QNAQOGFFDWSXKQ-UHFFFAOYSA-N	176.240	3.104	0	40	AGAB	in-vitro
Fc1cc(F)cc(NC2CCCC2)c1	19961647	YCZTWADCGQTZQU-UHFFFAOYSA-N	197.228	3.319	0	40	AGAB	
Cc1c(Cl)cc(Cl)nc1Cl	34196350	KTFOUZWTLAAHDL-UHFFFAOYSA-N	196.464	3.350	0	40	AGAB	
CCCC(=O)c1ccc(C)c(F)c1	37464220	CCQQJZYSNOZDOS-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
CCC(O)(CC)c1ccc(C)c(F)c1	95739374	VCIDVPDJKIZQRZ-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
CCCCNc1cc(C)c(N)c(C)c1	223772724	ZELGIAURUZBIGN-UHFFFAOYSA-N	192.306	3.098	0	40	AGAB	
CCOC(OCC)[C@]1(C)CC=CCC1	1570896	JLVCSDQZVZQWEB-GFCCVEGCSA-N	198.306	3.132	0	40	AGAB	
Cc1cc(C(C)(C)C)cc(C)c1O	1679614	MEPYMUOZRROULQ-UHFFFAOYSA-N	178.275	3.307	0	40	AGAB	
COc1ccc(NC2CCCC2)cc1	19964700	TXALVHRUJIDPML-UHFFFAOYSA-N	191.274	3.050	0	40	AGAB	
CCC[C@@H](O)Cc1ccc(Cl)cc1	37464997	FYDGZFIUEIQCSG-LLVKDONJSA-N	198.693	3.044	0	40	AGAB	
CC(C)=C(F)CN(C(C)C)C(C)C	95611798	RTRZTNMKMUZJBY-UHFFFAOYSA-N	187.302	3.369	0	40	AGAB	
C/C(=C/Cl)C(C)(C)C	953053591	VAOROWAWRYCYIA-WAYWQWQTSA-N	132.634	3.175	0	40	AGAB	
CCC[C@H](O)Cc1ccccc1Cl	37465542	IFNXGYMABGJODO-JTQLQIEISA-N	198.693	3.044	0	40	AGAB	
Cc1cc(F)cc2ccccc12	59256335	WBVDIRXCDZENEJ-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
C[C@H]1CCNc2ccc(Cl)cc21	83964583	RJXDORSIRUQBMA-ZETCQYMHSA-N	181.666	3.259	0	40	AGAB	
CC[C@H](C)c1cc(C(C)=O)ccc1O	88120905	KRZSZFDXHSBNGS-QMMMGPOBSA-N	192.258	3.108	0	40	AGAB	
CCOc1ccc(Cl)cc1S	95730533	XJYTVLVGIXMLIZ-UHFFFAOYSA-N	188.679	3.027	0	40	AGAB	
Cc1ccc(C(=O)C(C)(C)C)s1	36942610	KUQAJTNHPWTFGR-UHFFFAOYSA-N	182.288	3.285	0	40	AGAB	
CCCCN1CCC[C@@H]1c1ccco1	72221552	DZINVESUUDADSZ-LLVKDONJSA-N	193.290	3.217	0	40	AGAB	
Cc1cc2c(cc1Cl)SCCN2	147002169	JNUDXFJPFYFFFS-UHFFFAOYSA-N	199.706	3.166	0	40	AGAB	in-vitro
CC1=CC=C(C)[C@H]2CCC[C@H]12	201632872	FCJODMZQHXZXAN-GHMZBOCLSA-N	148.249	3.309	0	40	AGAB	
CC(C)(C)Sc1ccc(N)cc1	19869652	RIVJAEWJKBJWRF-UHFFFAOYSA-N	181.304	3.159	0	40	AGAB	in-vitro
S=c1[nH]cc(-c2ccccc2)o1	36379471	OKGRCDVKEPEXFQ-UHFFFAOYSA-N	177.228	3.004	0	40	AGAB	in-vitro
CCCC(=O)CCCc1ccccc1	41205038	AYHRJGXBTGDGNQ-UHFFFAOYSA-N	190.286	3.379	0	40	AGAB	
CCCCc1cc(F)cc(F)c1	80810164	DWFGLXVQRLJKAF-UHFFFAOYSA-N	170.202	3.307	0	40	AGAB	
CC1=C(C)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@@H]12	101036807	AIYCEHUYSLDQOQ-NNYUYHANSA-N	160.260	3.165	0	40	AGAB	
Clc1ccc2c(c1)NCCCC2	19795753	MFGIVSYMDUSOGY-UHFFFAOYSA-N	181.666	3.088	0	40	AGAB	in-vitro
Cc1c(N)cccc1CSC(C)C	37685533	ZMHDEGPQOFBTNS-UHFFFAOYSA-N	195.331	3.219	0	40	AGAB	in-vitro
CCCCC1=CC=CC1	59651141	FTFYDDRPCCMKBT-UHFFFAOYSA-N	122.211	3.063	0	40	AGAB	in-vitro
CC(C)(N)CC1CCCCCC1	95884093	GYQKGIRCLZQLOF-UHFFFAOYSA-N	169.312	3.084	0	40	AGAB	in-vitro
FC(F)=C(F)C(Cl)=C(F)F	2526218	ZQZMAJGEFXFVCR-UHFFFAOYSA-N	178.487	3.411	0	40	AGAB	
Cc1ccc(Nc2ccccc2N)cc1	3212908	UUFIHEBXYDLWTO-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	in-vitro
CC(=O)OC[C@]1(C)CC[C@@H](C)C1(C)C	3846104	RPKKXRDOINUULK-SKDRFNHKSA-N	198.306	3.012	0	40	AGAB	
CNc1ccc(SC(C)(C)C)cn1	72225117	JXMQATDLUHTGCQ-UHFFFAOYSA-N	196.319	3.014	0	40	AGAB	
CC(C)(C)c1ccccc1F	78279781	SEOMMYGICIHJHP-UHFFFAOYSA-N	152.212	3.123	0	40	AGAB	
CN(C)c1cccc(Cl)c1Cl	165753	DXWYDTKXGNLLLF-UHFFFAOYSA-N	190.073	3.059	0	40	AGAB	
CC[C@H](C)c1ccccc1NC(C)=O	568833	LHCWDMHDVKNVDR-VIFPVBQESA-N	191.274	3.159	0	40	AGAB	
FC1(F)C2CC3CC(C2)CC1C3	1464910	LMFDJEHVVMZWBT-UHFFFAOYSA-N	172.218	3.078	0	40	AGAB	
Cc1ccc([C@H](C)NC(C)C)cc1C	19881003	IIVHQMIWCRVJOH-LBPRGKRZSA-N	191.318	3.362	0	40	AGAB	
c1ccc(-n2ccc3ccccc32)nc1	34562656	VSKZGHVPGOMFAV-UHFFFAOYSA-N	194.237	3.026	0	40	AGAB	
C1CCC2=C(C1)CCCC2	55169539	ZKZCHOVDCNLSKG-UHFFFAOYSA-N	136.238	3.431	0	40	AGAB	in-vitro
F/C(Cl)=C(/F)c1ccccc1	83317152	BXYQLGANHPPHPS-BQYQJAHWSA-N	174.577	3.491	0	40	AGAB	
CCCc1ncc(CC)cc1CC	13232668	SCJHPUGWYHCYAZ-UHFFFAOYSA-N	177.291	3.159	0	40	AGAB	
Cc1ccccc1-c1nccs1	39188949	JIZBVGAQYNMQLL-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
Fc1ccccc1[C@H]1CCCCCN1	3734957	IPRHCTINBVZBNC-GFCCVEGCSA-N	193.265	3.030	0	40	AGAB	in-vitro
CCNc1ccc(C)c(Cl)c1	19900767	YURADVWZGMLOPT-UHFFFAOYSA-N	169.655	3.080	0	40	AGAB	
c1ccc([C@H]2CCCCCCN2)cc1	60225380	VUCTXSSFEDZXPV-CYBMUJFWSA-N	189.302	3.281	0	40	AGAB	
Nc1ccsc1Oc1ccccc1	67801424	ALOLRJANUPKPGP-UHFFFAOYSA-N	191.255	3.123	0	40	AGAB	
Cc1nc(Cl)cc(Cl)c1C	1716280	UKBCCVZZQCQJRX-UHFFFAOYSA-N	176.046	3.005	0	40	AGAB	
CC[C@@](C)(O)Cc1ccc(Cl)cc1	1566625	PFSPKYBBEPZMAL-LLVKDONJSA-N	198.693	3.044	0	40	AGAB	
CCC(=O)c1ccc(C)c(Cl)c1	49805800	RPQVUSIRZDRRKV-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
O[C@H]1CCCC[C@H](c2ccccc2)C1	70776745	PWEFIUJVBSBVHN-STQMWFEESA-N	190.286	3.095	0	40	AGAB	in-vitro
Cc1ccc2c(c1)[C@@H]1C=C[C@H]2C1	71785810	OFLDLPDLWOSGIB-VHSXEESVSA-N	156.228	3.136	0	40	AGAB	
c1cc(Cc2ccsc2)cs1	1610282	JNEOQNVKUIYARJ-UHFFFAOYSA-N	180.297	3.400	0	40	AGAB	
O[C@@H]1[C@H]2CCC[C@@H]1CC1=C2CCCC1	4023575	USLRBUJWLBCXJZ-WXHSDQCUSA-N	192.302	3.038	0	40	AGAB	
Cc1ccccc1-c1ccc(CN)cc1	5752985	JXWIVYXYPMEIQF-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	
CC[C@@H](C)[C@H](C)NCCC(C)C	20088729	RKNMFPKTFWSURB-MNOVXSKESA-N	171.328	3.057	0	40	AGAB	
Cc1cc(NCC(C)C)ccc1F	45796043	BZZOBLBLOKTCJY-UHFFFAOYSA-N	181.254	3.202	0	40	AGAB	
C1C[C@@H]2C3CCC(CC3)[C@H]2C1	104925195	QQFHDKGHMOYHPI-JPPWEJMLSA-N	150.265	3.223	0	40	AGAB	
Cc1ccc(-c2ccc(F)nc2)cc1	199521926	QZURWMYHIQINQG-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
CC[C@@H](NCC(C)C)c1ccccc1	19883009	CHKAGFZILMAFOC-CYBMUJFWSA-N	191.318	3.383	0	40	AGAB	
C[C@H](NCC1CCC1)c1ccccc1	37180148	WWHFXZPZKIRVOJ-NSHDSACASA-N	189.302	3.137	0	40	AGAB	in-vitro
Cc1cc(O)ccc1NC1CCCC1	70634927	FJAXQAVXPRUCHW-UHFFFAOYSA-N	191.274	3.055	0	40	AGAB	
C/C=C\CCC/C=C/C	98089986	MAMCJGWPGQJKLS-CIIODKQPSA-N	124.227	3.309	0	40	AGAB	
Cc1cccn1[C@H](C)c1ccccc1	6491615	CLZJWJQQDGPSAJ-GFCCVEGCSA-N	185.270	3.406	0	40	AGAB	
CCC[C@H](O)c1cccc(Cl)c1	37464567	MSMGPUGZQJVGKF-JTQLQIEISA-N	184.666	3.174	0	40	AGAB	
CC[C@H](C)Nc1ccc(OC)cc1C	61565280	OODCZVJHVBWCAN-JTQLQIEISA-N	193.290	3.214	0	40	AGAB	
Cc1ccc2sccc2c1C=O	82398671	MNBYNVRNRVNJDV-UHFFFAOYSA-N	176.240	3.022	0	40	AGAB	
Cl/C=C(/Cl)c1ccccc1	83309229	OQGSCHGFHOSXFY-SOFGYWHQSA-N	173.042	3.463	0	40	AGAB	
C1C[C@@H]2C[C@H]1C1C2C2C1[C@@H]1CC[C@@H]2C1	100073560	USKKQUSCOMQNOQ-IOXLRBKKSA-N	188.314	3.325	0	40	AGAB	
CC(C)C[C@@H]1C[C@@H](O)C[C@H](C(C)C)C1	3881992	MCWJUBQOTUYWAC-YNEHKIRRSA-N	198.350	3.466	0	40	AGAB	
CCCSc1ccc(C=O)cc1	78494871	IPFHCLSMBLTWFO-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
Sc1ccc(OCC2CCC2)cc1	95095548	JNMBLKURNVVBPT-UHFFFAOYSA-N	194.299	3.154	0	40	AGAB	
COc1c(C)cc(SC)cc1C	95729807	MEPVXFDSYSFFSA-UHFFFAOYSA-N	182.288	3.034	0	40	AGAB	
[C-]#[N+]c1c(CC)cccc1CC	104899525	HQEMVCBNLSTVAX-UHFFFAOYSA-N	159.232	3.362	0	40	AGAB	
FC(F)c1ccc(C(F)(F)F)nc1	238696324	RGLDNTRTJCRCLB-UHFFFAOYSA-N	197.106	3.038	0	40	AGAB	
Cc1ccccc1NC1CCCC1	1027363	XLQBKVMDWIZQEV-UHFFFAOYSA-N	175.275	3.350	0	40	AGAB	
OCCCCCC1CCCCC1	1702866	DOUCFSUZXLHVHJ-UHFFFAOYSA-N	170.296	3.119	0	40	AGAB	
CC1=C[C@@H]2[C@@H]3C[C@@H](C=C3C)[C@@H]2C1	2572134	IYQYZZHQSZMZIG-WISYIIOYSA-N	160.260	3.165	0	40	AGAB	
CCNc1cc(C)c(Cl)cc1OC	19904295	YUXDOEANEVUJLK-UHFFFAOYSA-N	199.681	3.089	0	40	AGAB	
CC(=O)c1c[nH]c2c(Cl)cccc12	71487609	NGPSMWSWODZIDI-UHFFFAOYSA-N	193.633	3.024	0	40	AGAB	
CCC(O)(CC)c1cc(C)cc(F)c1	86336508	TYRGFLMLZJNYIF-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]2C12CC2	100349896	FANZXNHDKGULED-FIQHERPVSA-N	184.282	3.165	0	40	AGAB	
C1=CC[C@H](c2nc3ccccc3[nH]2)CC1	134059	OAHBJWHRMOTVSW-JTQLQIEISA-N	198.269	3.387	0	40	AGAB	in-vitro
Cc1ccc([C@H]2CCCC[C@H]2O)cc1	15440911	RQYIVDKZUCZTSO-CHWSQXEVSA-N	190.286	3.014	0	40	AGAB	
CCCN[C@@H](CC)c1ccccc1	19504442	RETZQHBNHAXSEH-LBPRGKRZSA-N	177.291	3.137	0	40	AGAB	in-vitro
CC(C)[C@@H](C)N[C@H](C)c1ccccc1	19878418	ZMZIQRWISWNDFB-VXGBXAGGSA-N	191.318	3.382	0	40	AGAB	
Cc1ccc([C@@H]2CCCC(=O)C2)cc1	42784250	FRQUGZXADTWFGO-GFCCVEGCSA-N	188.270	3.222	0	40	AGAB	
Cc1ccc(-c2cccnc2)cc1F	47217192	FSMCAZITLIMOJR-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
C[C@@H]1[C@@H]2CC[C@@H](C2)C1(C)C	59200469	XETQTCAMTVHYPO-HLTSFMKQSA-N	138.254	3.079	0	40	AGAB	biogenic,in-vitro
CSc1nccc2c1[C@H]1CC[C@H]2C1	100038463	ZBXOVOHAUQHUKV-YUMQZZPRSA-N	191.299	3.168	0	40	AGAB	
CCC[C@@H](C)C(=O)c1cccc(F)c1	167779868	LUEUBWOSRVSOEO-SECBINFHSA-N	194.249	3.445	0	40	AGAB	
Cc1ccc2cc(Cl)c(F)cc2n1	1542984482	KJFYFUGGQFXVHN-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
CCCn1c(CC)nc2ccccc21	572353	LJINJJJTYPDBRK-UHFFFAOYSA-N	188.274	3.009	0	40	AGAB	
CC[C@@H](C)N[C@H](C)c1ccccc1	2027685	PXWVXIBJJNDWLW-GHMZBOCLSA-N	177.291	3.136	0	40	AGAB	
Cc1cc2[nH]c3ccccc3c2cn1	6070238	MNWHCHUSCPJCHV-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	
CN(c1ccccc1)c1ccccc1N	20393023	PUSPDVXRRIWYJW-UHFFFAOYSA-N	198.269	3.037	0	40	AGAB	in-vitro
CCOc1ccccc1-c1ccccn1	80387692	XDSZIYFLVSTPSF-UHFFFAOYSA-N	199.253	3.147	0	40	AGAB	
Cc1cc(Cl)c2c(c1)C(=O)[C@H](C)C2	4722530	OPKMRRZOQIMLGD-SSDOTTSWSA-N	194.661	3.023	0	40	AGAB	
CC(C)CCN[C@@H](C)c1ccccc1	19878099	KZQFBOGEIFSQTQ-LBPRGKRZSA-N	191.318	3.383	0	40	AGAB	
CCc1ccccc1C(=O)C(C)(C)C	34826837	ASJZWTIVOCRZLD-UHFFFAOYSA-N	190.286	3.478	0	40	AGAB	
C1CCC(CC[C@@H]2CCCNC2)CC1	42784232	VLMGCCBHYXOQCD-ZDUSSCGKSA-N	195.350	3.347	0	40	AGAB	in-vitro
CC(C)c1ccnc2c(F)cccc12	77255246	ZFUGXJLCSOGSPN-UHFFFAOYSA-N	189.233	3.497	0	40	AGAB	
CC[C@H](C)C(=O)c1ccccc1C	78040207	OBWJYTWOALXMJF-VIFPVBQESA-N	176.259	3.224	0	40	AGAB	
CCCCCN(C)Cc1ccc(C)o1	199426838	VNADAHNSQVSBES-UHFFFAOYSA-N	195.306	3.210	0	40	AGAB	
CC(=O)[C@H](C)c1ccc(Cl)cc1	59172806	FLELXSOKUUPTHA-ZETCQYMHSA-N	182.650	3.033	0	40	AGAB	in-vitro
CC1=C(C)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CC1	101036803	AIYCEHUYSLDQOQ-BJDJZHNGSA-N	160.260	3.165	0	40	AGAB	
CCCC/C=C/C(F)(F)F	2530945	QRILSXJWCCVOIT-AATRIKPKSA-N	152.159	3.295	0	40	AGAB	
Cc1ccccc1NCc1cccnc1	19964941	QSOKPHXUTPZRHX-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
Cc1ccncc1[C@H]1C=CCCC1	45028384	ZFYRWLYEWWQUFS-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
CC1=C[C@@H](C)c2ccccc21	59054067	DZTYCPNBSJZKSS-MRVPVSSYSA-N	144.217	3.207	0	40	AGAB	
C=Cc1ccc([C@@H]2C[C@@H]2C)o1	62712717	LMLGPINTVUAKHH-IONNQARKSA-N	148.205	3.046	0	40	AGAB	
CC1=C[C@@H]2[C@@H]3C[C@H](C=C3C)[C@@H]2C1	100011003	IYQYZZHQSZMZIG-WHOHXGKFSA-N	160.260	3.165	0	40	AGAB	
c1ccc([C@@H]2N[C@@H]2c2ccccc2)cc1	1675287	OIVRMEOAUMQHAQ-OKILXGFUSA-N	195.265	3.072	0	40	AGAB	
CCC(=O)[C@@H]1C[C@@]2(C)CC[C@@H]1C2(C)C	3846341	AXUJIBUIVAMGGL-GBIKHYSHSA-N	194.318	3.428	0	40	AGAB	
CC[C@H](C)[C@H](N)c1ccc(Cl)cc1	19804102	WHVMBRDHYOGMIZ-KWQFWETISA-N	197.709	3.386	0	40	AGAB	in-vitro
CC[C@H](C)CNc1ccc(OC)cc1	20092861	WBMYUMHFCCNMPG-JTQLQIEISA-N	193.290	3.153	0	40	AGAB	
CCC[C@@H](O)c1cc(C)ccc1C	32007213	KDVRXIHSHBHNOR-GFCCVEGCSA-N	178.275	3.137	0	40	AGAB	
Cc1ccc([C@@H]2C=CCCC2)nc1	45028375	NPAWOQXIVDLAQL-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
O[C@H]1CCCC[C@@H](c2ccccc2)C1	70776742	PWEFIUJVBSBVHN-OLZOCXBDSA-N	190.286	3.095	0	40	AGAB	in-vitro
C[C@@H]1CC[C@@H]2C[C@H]1SC2(C)C	71791740	FAXNZPOZWCWYBD-IWSPIJDZSA-N	170.321	3.317	0	40	AGAB	in-vitro
Cc1ccc(F)c(C(C)(C)C)c1	116862051	BEDOFFVZLFLNPY-UHFFFAOYSA-N	166.239	3.432	0	40	AGAB	
COC(=O)CC(C)(C)C1CCCCC1	261044754	DMBRLTYBGQYMAC-UHFFFAOYSA-N	198.306	3.156	0	40	AGAB	
Fc1cc(Cl)ccc1-c1ccc[nH]1	953056132	POIKWXUGACAGSQ-UHFFFAOYSA-N	195.624	3.474	0	40	AGAB	
CCCCCC(=O)OCC=C(C)C	2384588	MUVXQQVJNUBWPF-UHFFFAOYSA-N	184.279	3.076	0	40	AGAB	endogenous,in-man
CC1(C)CCC[C@@]2(C)[C@H]1CC=C[C@H]2O	4114355	HWADAVOOYLUVSY-LOWVWBTDSA-N	194.318	3.140	0	40	AGAB	
Nc1cccc(-c2ccccc2F)c1	16947455	GTHPMCKKMJKKPE-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	
COc1ccc(NC(C)C)cc1Cl	19903565	DCLNDHRTEMSBPY-UHFFFAOYSA-N	199.681	3.169	0	40	AGAB	
CCCCc1cc(Cl)ccc1CN	90428737	XTJWRVNSSOSBNH-UHFFFAOYSA-N	197.709	3.141	0	40	AGAB	
C1=C[C@H]2C[C@H]1C[C@H]2c1ccccc1	100078256	PGNNHYNYFLXKDZ-DRZSPHRISA-N	170.255	3.366	0	40	AGAB	
O=C1SC[C@@H](c2ccccc2)S1	328119	UGBZULJIBDUPFO-QMMMGPOBSA-N	196.296	3.328	0	40	AGAB	
CCCCSc1ccccc1CO	34100002	QMIJIJXJCMJENR-UHFFFAOYSA-N	196.315	3.071	0	40	AGAB	
Cc1cccc(-c2ccsc2)n1	45028392	KEAGSBLOEKQHGT-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
C=Cc1cccc(C2CC2)c1	87013771	BRZAGIIUPBIXFQ-UHFFFAOYSA-N	144.217	3.207	0	40	AGAB	
CCOC(=O)C[C@@H](C)CCC=C(C)C	15120814	UAIOJGGMISJMMY-NSHDSACASA-N	198.306	3.322	0	40	AGAB	
O=C1CC[C@H](c2cccc(Cl)c2)C1	32009091	MAFXUOFXJARAPN-VIFPVBQESA-N	194.661	3.177	0	40	AGAB	in-vitro
O=C(CC1CC1)c1ccc(Cl)cc1	34069508	QKCYUBJJPXLRFJ-UHFFFAOYSA-N	194.661	3.323	0	40	AGAB	in-vitro
COc1ccc(NCC(C)(C)C)cc1	41051142	YMRVNUWDUCOEFE-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
CCC[C@H](O)c1cccc(SC)c1	95729451	JTKTWVUOTXUYRF-NSHDSACASA-N	196.315	3.242	0	40	AGAB	
CCCCCCNCc1ccsc1	7261094	OCJSCPLXYUHCFH-UHFFFAOYSA-N	197.347	3.418	0	40	AGAB	
CCCCNc1ccc(F)cc1	19942455	DDLVWYMKXCIZDS-UHFFFAOYSA-N	167.227	3.038	0	40	AGAB	
CCC[C@@H](C)Nc1ccccc1F	19944766	JJXBUHWHDZUPPP-SECBINFHSA-N	181.254	3.426	0	40	AGAB	
Oc1cc(Cl)c2ccccc2c1	20390900	FPBMWSBRLLFCEG-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
CCCC(=O)c1ccccc1CC	38610969	VLAHAZODQDXBFB-UHFFFAOYSA-N	176.259	3.232	0	40	AGAB	
CCCC/C=C\Br	79238256	FBUZNPORDKVYFD-WAYWQWQTSA-N	163.058	3.085	0	40	AGAB	
C[C@@H]1CC[C@H]2C[C@H]1C2(C)C	100046337	XOKSLPVRUOBDEW-HRDYMLBCSA-N	138.254	3.079	0	40	AGAB	in-vitro
O=C(c1cccc(F)c1Cl)C1CC1	166508707	VXXXOAOKTCREGL-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
Clc1ccnc(-c2ccccc2)c1	2599005	BFRWDRFLYBYSFX-UHFFFAOYSA-N	189.645	3.402	0	40	AGAB	
CC(C)c1ccc2c(c1)CCCN2	19257080	JEABVAYJIJIXLO-UHFFFAOYSA-N	175.275	3.168	0	40	AGAB	in-vitro
CCCCNCc1cc(C)cc(C)c1	37855277	LIXHIFGRWSQZAU-UHFFFAOYSA-N	191.318	3.193	0	40	AGAB	
c1ccc([C@@H]2CCCCCCN2)cc1	60225378	VUCTXSSFEDZXPV-ZDUSSCGKSA-N	189.302	3.281	0	40	AGAB	
CC1(C)CCC[C@@H](c2ccccc2)N1	70450769	FPJBEPGFVJVYFF-LBPRGKRZSA-N	189.302	3.280	0	40	AGAB	
Cc1ccc2[nH]c(Cl)c(C)c2c1	72220721	BSMIQPSGYSMQIQ-UHFFFAOYSA-N	179.650	3.438	0	40	AGAB	
CCC[C@](C)(O)c1ccc(C)c(F)c1	86336399	DOBIBECKDPVTSR-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
CC(C)N[C@@H](C)c1ccc(F)c(F)c1	19880819	PIJDDINTVHSYKA-QMMMGPOBSA-N	199.244	3.024	0	40	AGAB	
Cc1cc(SC(C)(C)C)ccc1N	35278624	CSPFOQLVTBPZLH-UHFFFAOYSA-N	195.331	3.468	0	40	AGAB	in-vitro
Cc1ccc2c(c1)[C@H]1C=C[C@@H]2C1	71785811	OFLDLPDLWOSGIB-ZJUUUORDSA-N	156.228	3.136	0	40	AGAB	
C[C@H]1CCNc2cc(Cl)ccc21	83964587	DZQXMEMNGQEBJN-ZETCQYMHSA-N	181.666	3.259	0	40	AGAB	
Cc1ccc2c(c1)CC[C@H](C)C2	95891342	DXRBFZCGSZKZTL-JTQLQIEISA-N	160.260	3.120	0	40	AGAB	
C/C=C/[C@H]1Nc2ccccc2S1	5260675	HXDIXYJSHIYNLB-FWYAXHSGSA-N	177.272	3.106	0	40	AGAB	
Cc1ccc2ccc(C)c(C=O)c2c1	148882648	SRTLIZFELKGWOB-UHFFFAOYSA-N	184.238	3.269	0	40	AGAB	
CC[C@H](C)CNc1ccc(F)cc1	20556444	HCFBSQODGSPJDN-VIFPVBQESA-N	181.254	3.284	0	40	AGAB	
CC(C)[C@@](C)(O)c1cccc(Cl)c1	37379658	UNGJXABSEYFVEZ-LLVKDONJSA-N	198.693	3.204	0	40	AGAB	
Cc1cc(C(=O)C2CC2)ccc1Cl	71453756	MEGKIZGDTYNAGM-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
CCCOc1cccc(SC)c1	95740066	PUQLBJHABPXQOJ-UHFFFAOYSA-N	182.288	3.197	0	40	AGAB	
CC(=O)OC1=CC[C@@H](C(C)(C)C)CC1	1555900	DZSCZHURQCICTK-SNVBAGLBSA-N	196.290	3.280	0	40	AGAB	
CCCC(O)(CCC)CCC	1696981	SJTPBRMACCDJPZ-UHFFFAOYSA-N	158.285	3.118	0	40	AGAB	
c1ccc2c(c1)ccc1ncsc12	16778563	IIUUNAJWKSTFPF-UHFFFAOYSA-N	185.251	3.450	0	40	AGAB	
CCCN[C@H](CC)c1ccc(F)cc1	19807400	UAIGNRVOMHZCAK-GFCCVEGCSA-N	195.281	3.276	0	40	AGAB	
C1CCC(CNCCCC2CC2)CC1	96528428	YDZJLBFXUJDDFA-UHFFFAOYSA-N	195.350	3.347	0	40	AGAB	
COc1c(C)cc(C2CC2)cc1C	196362232	WJZIRAQBYPLVNZ-UHFFFAOYSA-N	176.259	3.189	0	40	AGAB	
CC(C)(C)C(=O)c1ccc(F)cc1	2388314	NDBBINMFHIVBMW-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	in-vitro
CC[C@H](O)c1ccc(C(C)(C)C)cc1	5468134	WDEYOAWQRAMQJS-LBPRGKRZSA-N	192.302	3.428	0	40	AGAB	
CCCCNc1ccc(OCC)cc1	19902389	YZNWQTWYEDTUQH-UHFFFAOYSA-N	193.290	3.297	0	40	AGAB	
CCCCNc1ccccc1CC	19956819	RCQALUFPDKHYGC-UHFFFAOYSA-N	177.291	3.461	0	40	AGAB	
CC(=O)c1ccc(SC(C)C)cc1	37492264	WTTFHZPZGUCXKR-UHFFFAOYSA-N	194.299	3.390	0	40	AGAB	in-vitro
CC[C@@](C)(C(=O)O)C1CCCCC1	1598524	NTPOMWUYRCHYDB-LLVKDONJSA-N	184.279	3.068	0	40	AGAB	
CCCCCCc1ncc(C)nc1C	14439125	MASDSRQGDJFGPI-UHFFFAOYSA-N	192.306	3.216	0	40	AGAB	
CCC[C@@H](NC1CC1)c1ccccc1	19506065	BAGCRHNFMXYNTR-CYBMUJFWSA-N	189.302	3.280	0	40	AGAB	
CC(C)n1c(Cl)nc2ccccc21	39384342	MAVNZJBNKICAAC-UHFFFAOYSA-N	194.665	3.271	0	40	AGAB	
COc1cccc2cccc(C)c12	71256723	VDAVBOKLCBKIHX-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
CCCc1cccc(Cl)c1	71602644	AVBDQUQDFWSKSV-UHFFFAOYSA-N	154.640	3.293	0	40	AGAB	
Cc1cc2ccc(F)cc2c(Cl)n1	85400321	ZLZZEHZBYZXXFJ-UHFFFAOYSA-N	195.624	3.336	0	40	AGAB	
c1ccc(C2=N[C@H]2c2ccccc2)cc1	1712126	GSIWSQWJNJISAA-ZDUSSCGKSA-N	193.249	3.231	0	40	AGAB	
CC[C@@H](C)Cc1ccccc1	2170154	IFDLFCDWOFLKEB-SNVBAGLBSA-N	148.249	3.275	0	40	AGAB	
N[C@@H](c1ccc(Cl)cc1)C1CCC1	36960422	GISAYPKELLUGOE-LLVKDONJSA-N	195.693	3.140	0	40	AGAB	in-vitro
Cc1ccc(F)c(-c2cccnc2)c1	47217185	UKCLXIVQLCBUIJ-UHFFFAOYSA-N	187.217	3.196	0	40	AGAB	
Cc1cc(C)c(-c2cn[nH]c2)c(C)c1	49806094	MLQIGEQBIWVVHJ-UHFFFAOYSA-N	186.258	3.002	0	40	AGAB	
CCCCN[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101552335	LQTRUQFPXCKSSH-MROQNXINSA-N	195.350	3.201	0	40	AGAB	
C[C@@H](NC1CC1)c1ccccc1Cl	19261346	LLWLXYGPGGEOBT-MRVPVSSYSA-N	195.693	3.153	0	40	AGAB	in-vitro
CC[C@H](NC(C)C)c1ccc(F)cc1	19880658	GSUYUXNRMHWZQM-LBPRGKRZSA-N	195.281	3.275	0	40	AGAB	
CCCCCN[C@H](C)c1ccc(C)o1	19901388	OSHMZFFPAGHNAJ-LLVKDONJSA-N	195.306	3.429	0	40	AGAB	
CCSCc1ccc(C)cc1	41363864	XDBBOOIHKYSFDH-UHFFFAOYSA-N	166.289	3.248	0	40	AGAB	
CCCCCC[C@H]1COC(C)(C)O1	44135112	MUILHUKUEHILTA-JTQLQIEISA-N	186.295	3.108	0	40	AGAB	
Oc1ccc([C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100937505	JMOZKVLKCGVOAR-IRUJWGPZSA-N	188.270	3.296	0	40	AGAB	
NCCC1CCC2(CCCCC2)CC1	107431820	VRZXDFFALLEIJS-UHFFFAOYSA-N	195.350	3.476	0	40	AGAB	
CC[C@@H]1CC[C@H](C(C)(C)C)C(=O)C1	1577463	OXFISSFLBMTDBI-ZJUUUORDSA-N	182.307	3.428	0	40	AGAB	
Cc1cscc(C)c1=S	1601662	ZUIWWIPJGPOLBR-UHFFFAOYSA-N	156.275	3.094	0	40	AGAB	
CCCN[C@@H](C)c1cc(C)cc(C)c1	37746240	NEFHBSZPKVLTSD-LBPRGKRZSA-N	191.318	3.364	0	40	AGAB	
Cc1ccc(C(=O)C(C)C)cc1Cl	49811674	SZFUMJFOSSXMAY-UHFFFAOYSA-N	196.677	3.487	0	40	AGAB	
C1=CC[C@]23C=C[C@@]2(C1)C[C@H]1C[C@H]1C3	71785976	QSNBNABVKXWMBV-FNFFVJSTSA-N	172.271	3.309	0	40	AGAB	
Cc1cc(C)c([Si](C)(C)C)cc1C	196633012	VNFRLWIZJDNNDH-UHFFFAOYSA-N	192.378	3.157	0	40	AGAB	
O=C(c1cccc(Cl)c1)C1CCC1	2514316	LWVINGNTSZVZHE-UHFFFAOYSA-N	194.661	3.323	0	40	AGAB	
CCCCCNCc1cccc(F)c1	5973233	BNRDILKFRANWCB-UHFFFAOYSA-N	195.281	3.106	0	40	AGAB	
Cc1cc(OCCC(C)C)ccc1N	14630767	WBNATLZQZUZXJR-UHFFFAOYSA-N	193.290	3.002	0	40	AGAB	
O=C(O)C[C@@H]1CCC[C@H]2CCCC[C@H]12	17289860	LZILGJHQBKWXGQ-VWYCJHECSA-N	196.290	3.068	0	40	AGAB	
CC(C)(C)OC(=O)C1CCCCCC1	82671048	YQEHIBWMBLQEAU-UHFFFAOYSA-N	198.306	3.299	0	40	AGAB	
CC(C)Nc1ccc(Cl)cc1	1845708	WQCJXUGBPQKJLI-UHFFFAOYSA-N	169.655	3.160	0	40	AGAB	in-vitro
C[C@@H]1C=C[C@H]2c3ccccc3O[C@@]21C	4024316	GPYVCGFOYDNRIE-SUZMYJTESA-N	186.254	3.127	0	40	AGAB	biogenic
Cc1ccc(F)cc1NCC(C)C	19953244	FHUASRIXUDLDEN-UHFFFAOYSA-N	181.254	3.202	0	40	AGAB	
Cc1ccc(Cl)cc1OC(F)F	83119893	CBKNLEREAHDJHE-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
CCC[C@H](C)CNCc1cccs1	20139565	GSSLLTZQHJDCIL-JTQLQIEISA-N	197.347	3.274	0	40	AGAB	
C[C@H](c1ccccc1)N1CCCCC1	33978579	YJRQILVMFCZHHL-GFCCVEGCSA-N	189.302	3.234	0	40	AGAB	
O[C@@H]1CCCC[C@@H](c2ccccc2)C1	70776749	PWEFIUJVBSBVHN-CHWSQXEVSA-N	190.286	3.095	0	40	AGAB	in-vitro
CC(C)C(O)(C(C)C)C(C)(C)C	1615329	SBZXSSDGPXFNPD-UHFFFAOYSA-N	172.312	3.076	0	40	AGAB	
CC(C)c1cnc(-c2ccccc2)[nH]1	21984351	IDVYUMDIRRVYKS-UHFFFAOYSA-N	186.258	3.200	0	40	AGAB	
CCc1ncc2ccccc2c1CC	26896220	CVADSWZBULGWCN-UHFFFAOYSA-N	185.270	3.360	0	40	AGAB	
FC(F)c1cnc(Cl)c(Cl)c1	39117347	ODKRLOKESDPEPD-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	in-vitro
CC(C)C1=Cc2ccccc2C1	59314484	NIZLMLNEWVSBGD-UHFFFAOYSA-N	158.244	3.282	0	40	AGAB	
Cc1c(C(C)C)oc2c1[C@H](N)CCC2	575423163	KVQZGSAPXSOYKQ-SECBINFHSA-N	193.290	3.048	0	40	AGAB	
Cc1cc(-n2cccc2)ccc1Cl	478994	JAEBAUTZYMHOLN-UHFFFAOYSA-N	191.661	3.439	0	40	AGAB	
FC(F)CNc1cccc(Cl)c1	2040809	QSLIBRQKKASYQF-UHFFFAOYSA-N	191.608	3.017	0	40	AGAB	in-vitro
CC(C)CCN[C@@H]1CCCC[C@@H]1C	19911855	FVLYJCIPPAALRP-NWDGAFQWSA-N	183.339	3.201	0	40	AGAB	
CC[C@@H](C)CNC1CCCCCC1	20018356	IMKXZOZYGMIBPW-LLVKDONJSA-N	183.339	3.345	0	40	AGAB	
CC(C)CCNc1c(F)cccc1F	20359430	FOYHSSUHBRMDPQ-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
CCN(CC)c1c(C)cccc1C	32153095	KECFTDQVRIBMCH-UHFFFAOYSA-N	177.291	3.150	0	40	AGAB	
COc1ccc2ccc(C)cc2c1	34235355	ACXAMVZBGIWPPD-UHFFFAOYSA-N	172.227	3.157	0	40	AGAB	
Cc1cccc2ccnc(Cl)c12	34514587	NUJXXDFSXKXXLS-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
CCCc1ccc([C@H](O)CC)cc1	36156351	FJQGKCRAZXIDNI-GFCCVEGCSA-N	178.275	3.083	0	40	AGAB	
CSc1c(C)cc(C)cc1C	38220432	XTEITIDZEYVPBZ-UHFFFAOYSA-N	166.289	3.334	0	40	AGAB	
Fc1ccc(S)c2ccccc12	69900623	BSVNEKPEDFGTJY-UHFFFAOYSA-N	178.231	3.268	0	40	AGAB	
OC1=C[C@H](C2CCCCC2)CC(O)=C1	104322169	NXQQGUQXPDHQNR-JTQLQIEISA-N	194.274	3.470	0	40	AGAB	
C/C(=C\Cl)c1ccccc1	115067668	FQNCOLLVXRCXHU-BQYQJAHWSA-N	152.624	3.286	0	40	AGAB	
CSc1cccc(SC)c1	6019889	IWGCIWHKAAGKNA-UHFFFAOYSA-N	170.302	3.130	0	40	AGAB	
CC[C@@H](C)Oc1c(N)cccc1Cl	8730285	ZRKRHVTZOWELFS-SSDOTTSWSA-N	199.681	3.100	0	40	AGAB	
CCCC(=O)c1ccc2ncccc2c1	62801741	JSOYHSSJZOFZOC-UHFFFAOYSA-N	199.253	3.218	0	40	AGAB	
FC(F)c1nc(Cl)ccc1Cl	77012124	CJBKXFSIJOYMGP-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
S=C1S[C@H]2CCCC[C@@H]2S1	478253	FFIFYXTYVXGTRN-WDSKDSINSA-N	190.358	3.063	0	40	AGAB	
CNc1ccc(C=C2C=CC=C2)cc1	1556099	DUTYFFLEPMIKDH-UHFFFAOYSA-N	183.254	3.238	0	40	AGAB	
Nc1ccc(-c2ccccc2F)cc1	8699772	KRKXTHCMLYNDRD-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	
CCC[C@H](C)Cc1cccnc1	13209037	LMZYLBBMGJYKTA-JTQLQIEISA-N	163.264	3.060	0	40	AGAB	
CC[C@H](C)N[C@@H](C)C1CCCCC1	37186534	HXQSJDWEPJZLCU-QWRGUYRKSA-N	183.339	3.343	0	40	AGAB	
CCCCN[C@H](C)C1CCCCC1	37197957	QZPGYUBPGMWJQX-LLVKDONJSA-N	183.339	3.345	0	40	AGAB	
CCc1cccc2cc(C(C)=O)oc12	38600556	JTUMBVQDEFOAHR-UHFFFAOYSA-N	188.226	3.198	0	40	AGAB	in-vitro
Cc1cccc(C)c1OC(F)(F)F	95215730	FCSOTJCAFGULDL-UHFFFAOYSA-N	190.164	3.202	0	40	AGAB	
COc1ccccc1[C@H]1C=CCC1	3204861	IIIJTTHOMBXFKA-JTQLQIEISA-N	174.243	3.129	0	40	AGAB	
CC[C@H](C)N[C@@H]1CCc2ccccc21	19882266	AGRBDBHPYXNIKV-GXFFZTMASA-N	189.302	3.062	0	40	AGAB	
CCC[C@@H](C)NCCc1cccs1	19949471	PQYPWCKRBVIJLH-SNVBAGLBSA-N	197.347	3.069	0	40	AGAB	
CN[C@@H](C)c1ccc(CC(C)C)cc1	21960464	RPPIZVWRNHDAHT-NSHDSACASA-N	191.318	3.166	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(F)cc1	36940561	ZXOUVAPVBSWUDF-MRVPVSSYSA-N	180.222	3.055	0	40	AGAB	
Clc1cccc([C@H]2CO2)c1Cl	55027096	JSSIVJGRLZMOJX-SSDOTTSWSA-N	189.041	3.065	0	40	AGAB	
Cc1cc2c(cc1C)N[C@H](C)CC2	71479844	OSSASOJPFGOGOG-SNVBAGLBSA-N	175.275	3.050	0	40	AGAB	
CCCCOCc1cccc(S)c1	95738759	IOQBFHNSJKEKEQ-UHFFFAOYSA-N	196.315	3.292	0	40	AGAB	
Cc1ccc(C)c2c1CC(C)C2	1589737	RGNDKSSUUISHGP-UHFFFAOYSA-N	160.260	3.038	0	40	AGAB	
CC(C)=CCC/C(C)=C\C1OCCO1	5831203	KSDZVTNRVWBTFN-LUAWRHEFSA-N	196.290	3.052	0	40	AGAB	
Clc1csc(Cl)c1	6091398	DFYVFNNIILYXRP-UHFFFAOYSA-N	153.033	3.055	0	40	AGAB	
CCC[C@H](C)Nc1cccc(F)c1	19920976	FWCQUHBCSWWWBA-VIFPVBQESA-N	181.254	3.426	0	40	AGAB	
CC1(C)Cc2ccc(Cl)cc2O1	39604122	SWTJGRNSQWJYMD-UHFFFAOYSA-N	182.650	3.054	0	40	AGAB	
Fc1ccc2c(=S)cc[nH]c2c1	64874585	OUBYNEVMRSFREB-UHFFFAOYSA-N	179.219	3.036	0	40	AGAB	
C/C=C1\C[C@H]2C[C@@H]1[C@H](OC(C)C)C2	95882012	DFAHIMHECXLSIS-LJLNUAMJSA-N	180.291	3.156	0	40	AGAB	
C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C	2539611	XOKSLPVRUOBDEW-VGMNWLOBSA-N	138.254	3.079	0	40	AGAB	in-vitro
CC(C)[C@@H](N)c1cc2ccccc2o1	20592708	UXXIDXQZKJWBET-GFCCVEGCSA-N	189.258	3.089	0	40	AGAB	
CC/C=C(/C)C(=O)OCC/C=C/CC	33955219	RTISFZCHFHFOOK-FKTQTOOFSA-N	196.290	3.242	0	40	AGAB	
CCC(O)(CC)c1ccc(C)cc1	37462796	KGWBFXPHRGPYDW-UHFFFAOYSA-N	178.275	3.003	0	40	AGAB	
C[C@H]1CC(=O)C[C@H](c2ccccc2)C1	62719683	UXNQEKBXCVHUOD-ZYHUDNBSSA-N	188.270	3.159	0	40	AGAB	in-vitro
CC(=O)c1cc(C)c(C)cc1Cl	83187983	SLYHPKAWFFEWPU-UHFFFAOYSA-N	182.650	3.159	0	40	AGAB	
CCCCCNc1ccnn1C(C)C	256052850	OXIMAPHVIDZBHP-UHFFFAOYSA-N	195.310	3.066	0	40	AGAB	
CCN(CC)c1ccc([N+]#N)cc1	4707482	RGCITEKHKXPDDH-UHFFFAOYSA-N	176.243	3.017	0	40	AGAB	
O[C@H]1CCCCC[C@H]1c1ccccc1	4800326	XFHCHXDYAKNGPJ-STQMWFEESA-N	190.286	3.095	0	40	AGAB	in-vitro
CCOc1ccccc1N[C@H](C)CC	19772347	FTWFPCUYDUKCQG-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
CC(C)c1cccc(C(C)C)c1CO	39120382	XAUDQGPMLGKKCL-UHFFFAOYSA-N	192.302	3.426	0	40	AGAB	
CC[C@H]1CCC[C@H]2CCCC[C@@H]1N2C	45027651	ALSSUGAUSSIJKX-XQQFMLRXSA-N	195.350	3.440	0	40	AGAB	
Cc1ncccc1N[C@H](C)CC(C)C	85711667	CPBCKESPXGUBAX-SNVBAGLBSA-N	192.306	3.237	0	40	AGAB	
COc1cccc2c(C)c(C)oc12	1705346	AVNATQPOCOKYSF-UHFFFAOYSA-N	176.215	3.058	0	40	AGAB	
CCC[C@@H](C)COc1ccccc1N	14629122	YAEPFVKWZBHVMH-SNVBAGLBSA-N	193.290	3.084	0	40	AGAB	
Cc1ccc(NCc2ccccn2)cc1	19964554	SNPCTRNIEQMBOG-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
O[C@@H](c1ccc(F)cc1)C1CCCC1	32008926	KBULKZDPYHXKKQ-GFCCVEGCSA-N	194.249	3.049	0	40	AGAB	
Cc1ccc([C@H]2CCCN2)c(Cl)c1	72201716	ZEXATYQBBHHZEA-LLVKDONJSA-N	195.693	3.073	0	40	AGAB	
Cc1ccc(OCC2CC(C)C2)cc1	85391635	PQHQIDGCUJOSIR-UHFFFAOYSA-N	190.286	3.420	0	40	AGAB	
C[C@H](O)[C@H](C)[C@@H](C)[C@H](C)C(C)(C)C	251084378	XEFKRPWKRQTXDA-ZNSHCXBVSA-N	186.339	3.322	0	40	AGAB	
CCCC(=O)Nc1ccc(C)c(C)c1	362085	RUZVDDCQVWWHIS-UHFFFAOYSA-N	191.274	3.042	0	40	AGAB	
CC(C)(Cl)Cc1ccccc1	1655704	YMKBSXVBAHEQHF-UHFFFAOYSA-N	168.667	3.247	0	40	AGAB	
CCCCN(Cl)CCCC	1756716	QZYWEVKTBJKUPB-UHFFFAOYSA-N	163.692	3.042	0	40	AGAB	
CC[C@@H](O)c1ccccc1C(C)C	2032994	AXTAHZUINHMAJB-GFCCVEGCSA-N	178.275	3.253	0	40	AGAB	
CC(C)(C)[C@@H](O)c1ccccc1Cl	2042332	SLMVMIYHMKFKFE-JTQLQIEISA-N	198.693	3.420	0	40	AGAB	
c1cc2ccc(-c3ccoc3)cc2[nH]1	2526970	SESUSXJVWJHEOW-UHFFFAOYSA-N	183.210	3.428	0	40	AGAB	in-vitro
CC(=O)c1ccc(-c2ccco2)cc1	4299196	DZYPVRCSWGDVFN-UHFFFAOYSA-N	186.210	3.149	0	40	AGAB	
Cc1ccc(N)c(Oc2ccccc2)c1	14629720	MBQYYHXCCOKJOQ-UHFFFAOYSA-N	199.253	3.370	0	40	AGAB	in-vitro
CCC1CCC(N[C@H](C)CC)CC1	19881898	ULQPBXIWMXCFCD-VOMCLLRMSA-N	183.339	3.343	0	40	AGAB	
Cc1ccc([C@H](C)N[C@@H](C)C(C)C)o1	20523170	BMWJDPGSSCBGDH-QWRGUYRKSA-N	195.306	3.283	0	40	AGAB	
Cc1ccc(-c2nccs2)cc1	32627206	LHXIZCFNFNHOPM-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	in-vitro
CC(C)c1ccc2cnccc2c1	39104475	ILBIJOWSHVGZPU-UHFFFAOYSA-N	171.243	3.358	0	40	AGAB	
CCC(F)(F)c1cc(F)cc(F)c1	66330582	GTTINMBFUKEDJS-UHFFFAOYSA-N	192.155	3.467	0	40	AGAB	
CC[C@@H](CCC(=O)O)C1CCCCC1	1648323	YBPBWSMRTHCKFS-JTQLQIEISA-N	198.306	3.458	0	40	AGAB	
CC[C@H](C)C1CCC(OC(C)=O)CC1	1866918	MTAVLVUHWXNUTH-GCVQQVDUSA-N	198.306	3.154	0	40	AGAB	
CC(C)CCN[C@H]1CCCC[C@H]1C	19911858	FVLYJCIPPAALRP-NEPJUHHUSA-N	183.339	3.201	0	40	AGAB	
Cc1ccc2ccc(Cl)nc2c1	22129897	BETUAUWPUGRBOG-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
Cc1c(Cl)cccc1C(=O)C1CC1	49811403	NKGRWEDIFPFHKZ-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
Cc1ccc(C(C)C)cc1S	77262204	LPAXQAHKKBQAEP-UHFFFAOYSA-N	166.289	3.407	0	40	AGAB	
Cc1cc(CNCC(C)(C)C)c(C)o1	85396383	JWJDAZRMEBSRMD-UHFFFAOYSA-N	195.306	3.032	0	40	AGAB	
CCC(=O)c1cccc(SC)c1	95917243	JDHVRJVWVYWUDM-UHFFFAOYSA-N	180.272	3.001	0	40	AGAB	
CN1c2ccccc2C[C@@H]1C(C)(C)C	1027352	MGDLQTNULNSEHV-GFCCVEGCSA-N	189.302	3.094	0	40	AGAB	
CCCCCNCc1sccc1C	7261212	SQKBMRNWWCSNQF-UHFFFAOYSA-N	197.347	3.336	0	40	AGAB	
CC(C)c1cc(Cl)ccc1N	39261945	KTOBPSWMBPNPCG-UHFFFAOYSA-N	169.655	3.046	0	40	AGAB	in-vitro
CC1(C)/C(=C\F)[C@@H]2CC[C@@H]1C2	100646375	SBJDLGHVDNFUQR-UYBBYJHHSA-N	154.228	3.296	0	40	AGAB	
C/C=C\Sc1ccccc1C(=O)O	17380345	GZWDJQXCAZXBHX-UQCOIBPSSA-N	194.255	3.011	0	40	AGAB	
CC(C)c1cccc([Si](C)(C)C)c1	199089243	ODIUUSHOANXTJA-UHFFFAOYSA-N	192.378	3.355	0	40	AGAB	
Cc1cc(C=O)cn1C1CCCCC1	223749602	JWTIYKKNCXILLX-UHFFFAOYSA-N	191.274	3.114	0	40	AGAB	
Cc1nc(S)c2ccccc2c1C	225747344	APCBQCBEQLQMOZ-UHFFFAOYSA-N	189.283	3.140	0	40	AGAB	
CC(C)COCCCC1CC(C)C1	252483188	DWWRFMMAIOBHDH-UHFFFAOYSA-N	184.323	3.485	0	40	AGAB	
CC(=O)[C@@H](C)Sc1ccccc1C	37666149	NSUOGUKUDGHQBK-SNVBAGLBSA-N	194.299	3.065	0	40	AGAB	
[C-]#[N+]c1ccccc1-n1cccc1	95686701	GAIZUWDVESDVPN-UHFFFAOYSA-N	168.199	3.028	0	40	AGAB	
CCSc1ccccc1C	1682313	KFPMHOVKEZMQKA-UHFFFAOYSA-N	152.262	3.107	0	40	AGAB	
O=C(OC1CCCC1)C1CCCCC1	1693716	KQQZVZAIUNPDDH-UHFFFAOYSA-N	196.290	3.053	0	40	AGAB	
CC(C)=CCc1ccccc1	2037782	XGADZHWYGCKKJF-UHFFFAOYSA-N	146.233	3.195	0	40	AGAB	in-vitro
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[N+]#N	5004526	IIDDTVDKQFKZGB-QXFUBDJGSA-N	165.260	3.054	0	40	AGAB	
Cc1ccc(C)c2occc12	5781270	PFXVPEGRXODMIQ-UHFFFAOYSA-N	146.189	3.050	0	40	AGAB	biogenic,in-man
Cc1ccccc1[C@H](C)NC(C)C	19880765	URFYVFSOFRRDKZ-NSHDSACASA-N	177.291	3.054	0	40	AGAB	
CC(C)[C@@H]1CC[C@@H]2C[C@@H](O)CC[C@@H]2C1	31334903	JBMLIVNFPGPRCB-LPWJVIDDSA-N	196.334	3.220	0	40	AGAB	
CCC(N)(CC)c1ccc(Cl)cc1	37658087	HTENYNLAYZIWRS-UHFFFAOYSA-N	197.709	3.314	0	40	AGAB	
CC[C@@H](C)[C@H](C)Nc1cccnc1C	85726658	RTMAEUYBAGADJN-ZJUUUORDSA-N	192.306	3.237	0	40	AGAB	
CCCCC[C@H](C(=O)O)C1CCC1	217691228	RCFLBONGJXBZHP-JTQLQIEISA-N	184.279	3.068	0	40	AGAB	
Fc1ccc(Cl)c(C2CC2)c1	1250035963	HDCNYRMTOUYZNC-UHFFFAOYSA-N	170.614	3.357	0	40	AGAB	
Cc1ccc(-c2ccccc2N)s1	41048949	YIUDVQJOAJNECC-UHFFFAOYSA-N	189.283	3.306	0	40	AGAB	in-vitro
CC(C)Sc1nc2ccccc2[nH]1	1467997	LTAKQCSXVMTUGQ-UHFFFAOYSA-N	192.287	3.063	0	40	AGAB	in-vitro
Cc1cc(-c2csc(C)n2)c(C)[nH]1	12972304	FGNOTEIBBJVVBQ-UHFFFAOYSA-N	192.287	3.063	0	40	AGAB	
CCC(CC)NCc1ccc(C)cc1	19962466	OATZAVYXUNPTOW-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
CCc1ccc2cccc(O)c2c1	71477566	SOLLOIYMYIQOGR-UHFFFAOYSA-N	172.227	3.108	0	40	AGAB	
CCC(CC)OCc1ccccc1	1599051	ATBMBRQZHVFRDH-UHFFFAOYSA-N	178.275	3.392	0	40	AGAB	
C1CCC2(CC1)SCCS2	4705875	CWBCHVVTDJAGBP-UHFFFAOYSA-N	174.334	3.127	0	40	AGAB	
Cc1ccc(N[C@H](C)C(C)C)cc1	19964461	HBBOZCYXQUEUEK-LLVKDONJSA-N	177.291	3.451	0	40	AGAB	
CC(=O)c1cccc(CC(C)C)c1	60327437	MOZGWLKDRDPIEY-UHFFFAOYSA-N	176.259	3.088	0	40	AGAB	in-vitro
Cc1cnc2cc(Cl)ccc2c1	85577540	FKYHSWFYBFHXKN-UHFFFAOYSA-N	177.634	3.197	0	40	AGAB	
NCc1csc2c(Cl)cccc12	107434174	SLGUMCQLGJLZPQ-UHFFFAOYSA-N	197.690	3.013	0	40	AGAB	
Oc1sc2ccccc2c1Cl	218693696	WETZQBGOIGZIJI-UHFFFAOYSA-N	184.647	3.260	0	40	AGAB	
Fc1cccc(C2CC2)c1Cl	1250032845	LLOKSIARDSVFFY-UHFFFAOYSA-N	170.614	3.357	0	40	AGAB	
O=C(c1cc(F)cc(Cl)c1)C1CC1	2514290	HHYDWKDFNRXHQZ-UHFFFAOYSA-N	198.624	3.072	0	40	AGAB	
CC(C)CSc1ccc(C=O)cc1	2538829	RPDQXMBSNWIWJK-UHFFFAOYSA-N	194.299	3.247	0	40	AGAB	
CC(C)CC(=O)O[C@@H](C)CC(C)C	5454612	NZEOVKAVEXLHRW-JTQLQIEISA-N	186.295	3.010	0	40	AGAB	
CC(C)CNC[C@@H](C)c1ccccc1	10474883	UMQJLMNBXBCGOY-GFCCVEGCSA-N	191.318	3.036	0	40	AGAB	
FC(F)CSCc1ccccc1	72265988	IOCQLMOTUKLVDL-UHFFFAOYSA-N	188.242	3.185	0	40	AGAB	
FC(F)(F)[C@@H]1C[C@H]1c1ccccc1	95628906	QIPWAYGGNPOMGQ-DTWKUNHWSA-N	186.176	3.352	0	40	AGAB	
C[Si](C)(C)[C@@H]1Cc2ccccc21	195809201	ZWQIAPULQYYCDK-LLVKDONJSA-N	176.335	3.204	0	40	AGAB	
CCCCOC(=O)c1ccc(C)s1	1701409	DICJJSMANSPSDW-UHFFFAOYSA-N	198.287	3.013	0	40	AGAB	
COc1cccc(NCC(C)(C)C)c1	19737875	BCHVZIMXMRPDQD-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	
CCC[C@@H](O)c1ccc(C)cc1C	36156349	INZYISNJLSTJBA-GFCCVEGCSA-N	178.275	3.137	0	40	AGAB	
CC(C)[C@H]1CC[C@H]2C[C@@H](O)CC[C@@H]2C1	31334917	JBMLIVNFPGPRCB-RNJOBUHISA-N	196.334	3.220	0	40	AGAB	
CC[C@H](C)N[C@@H]1CCC[C@H](C)[C@@H]1C	37021709	USROIRBNYXPKKK-FIQHERPVSA-N	183.339	3.199	0	40	AGAB	
C[C@@H]1CC(C)(C)OC2(CCCCC2)O1	4705632	ZXDMXIHAZMOODO-SNVBAGLBSA-N	198.306	3.251	0	40	AGAB	
Cc1cccnc1NCc1ccccc1	38220967	ZMCXCNVRQSUDTD-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CC1CC(CNCC2CCCCC2)C1	85393738	DWCUVZWYEDJDGO-UHFFFAOYSA-N	195.350	3.202	0	40	AGAB	
O=C(c1ccccc1)[C@@H]1C[C@H]2C=C[C@@H]1C2	2534409	RMHYEJKELLBHSV-CYZMBNFOSA-N	198.265	3.082	0	40	AGAB	
CCCCCN[C@@H](C)[C@H](C)CC	20086778	VXADXJROTWOOIV-MNOVXSKESA-N	171.328	3.201	0	40	AGAB	
CC[C@H](C)CNCc1cccc(C)c1	20134461	OWRUVOBYZXRZON-NSHDSACASA-N	191.318	3.131	0	40	AGAB	
Cc1ccc(Cl)c2c1NCCC2	22175723	DAHWTNGDNFUKEA-UHFFFAOYSA-N	181.666	3.007	0	40	AGAB	
C1=C[C@@H](C2CCCC2)CC1	66377929	UWHATVBKIRLRTB-SECBINFHSA-N	136.238	3.143	0	40	AGAB	
CCc1cc(C(C)(C)O)ccc1Cl	95739220	NCXGUCGLSOATSX-UHFFFAOYSA-N	198.693	3.130	0	40	AGAB	
Fc1ccc2nc(C(F)F)ccc2c1	575629025	IIQUHUSVVCYQGX-UHFFFAOYSA-N	197.159	3.312	0	40	AGAB	
C[C@@H](F)CSCc1ccccc1	1083812611	ZDICFJCOPHHITH-SECBINFHSA-N	184.279	3.278	0	40	AGAB	
CCc1ccc([C@H](C)NC(C)C)cc1	19881019	AIQFPTSRLYVBGT-NSHDSACASA-N	191.318	3.308	0	40	AGAB	
CCC[C@@](C)(O)c1cccc(Cl)c1	37379669	PFTAWUCJQQXEKW-LLVKDONJSA-N	198.693	3.348	0	40	AGAB	
C[C@@H](O)c1cccc(-c2ccccc2)c1	39395634	REAQEVBEEWTVLX-LLVKDONJSA-N	198.265	3.407	0	40	AGAB	
C(=C\c1cccnc1)\c1ccccc1	13684559	RMSGACVDMOLUPL-HJWRWDBZSA-N	181.238	3.252	0	40	AGAB	in-vivo
CCCN[C@@H]1C[C@@H](C)CC(C)(C)C1	19807430	WWDACLZAEKMYJW-GHMZBOCLSA-N	183.339	3.201	0	40	AGAB	
Cc1cccc(CN[C@@H](C)C(C)C)c1	20134117	IQWAYWVWZXNIPH-LBPRGKRZSA-N	191.318	3.129	0	40	AGAB	
CCC[C@H](C)C[C@@H](C)C(C)=O	51321814	HSMZFNPREAWEOC-DTWKUNHWSA-N	156.269	3.038	0	40	AGAB	
OCc1cc2cc(Cl)ccc2s1	52507724	FCOZSABHIQGAHY-UHFFFAOYSA-N	198.674	3.047	0	40	AGAB	in-vitro
CC(C)CCCNCC1CC(C)C1	85392675	QIERYPKYQVRXID-UHFFFAOYSA-N	183.339	3.058	0	40	AGAB	
C[C@@H]1CC(=O)c2ccccc2[C@@H]1C	1687126	FKYUFNAINXVQNS-RKDXNWHRSA-N	174.243	3.013	0	40	AGAB	
CC(C)(C)NCCCc1ccccc1	19737841	LLNBGXGSKBEYEM-UHFFFAOYSA-N	191.318	3.007	0	40	AGAB	
O=C1CCC[C@@H](c2ccc(F)cc2)C1	38873629	ACJABDUOKFETPL-SNVBAGLBSA-N	192.233	3.052	0	40	AGAB	
CCC(F)(F)c1ccccc1	59499414	MLVUDABJOWVGGC-UHFFFAOYSA-N	156.175	3.188	0	40	AGAB	in-vitro
O=Cc1cc2ccsc2cc1Cl	60138223	FCOWENHBSUGMDM-UHFFFAOYSA-N	196.658	3.367	0	40	AGAB	
Cc1ccccc1-c1cccc(CO)c1	1257743	CEHQWCFLTWFAOL-UHFFFAOYSA-N	198.265	3.154	0	40	AGAB	
CC(C)[C@@H](C)C(C)(C)C	2039807	VZFMYOCAEQDWDY-MRVPVSSYSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
CC[C@@H](C)Oc1ccc(N)cc1Cl	8730321	AMGRWHTUTWTUSF-SSDOTTSWSA-N	199.681	3.100	0	40	AGAB	
CCOC(=O)[C@H](C)CC1CCCCC1	95348030	PNTXMLPUPBGDPT-SNVBAGLBSA-N	198.306	3.156	0	40	AGAB	in-vitro
CC(C)(F)c1cccc(F)c1	242728146	YVCORVAUWBEGBE-UHFFFAOYSA-N	156.175	3.030	0	40	AGAB	
Fc1cccc(SC(F)F)c1	604221516	GVVXWKAMZOKZIP-UHFFFAOYSA-N	178.178	3.140	0	40	AGAB	
Cc1nc2ccccc2n1CC(C)C	500768	SWFRJPMGFXDUMD-UHFFFAOYSA-N	188.274	3.001	0	40	AGAB	
C1=C(C2CCCC2)CCC1	2507843	UJZQAOVZOCQFOO-UHFFFAOYSA-N	136.238	3.287	0	40	AGAB	
O=C(c1cccc(F)c1)C1CCCC1	2514363	GMAKXEZRHKICMG-UHFFFAOYSA-N	192.233	3.199	0	40	AGAB	
CC(C)N[C@@H]1C[C@H](C)CC(C)(C)C1	19880976	MKNPKGZWOKLMOF-WDEREUQCSA-N	183.339	3.199	0	40	AGAB	
C[C@@H](O)c1cccc(Cl)c1Cl	32220222	QSCSGMDRGGZRRA-RXMQYKEDSA-N	191.057	3.047	0	40	AGAB	
O=C1CCC[C@H]1c1ccc(Cl)cc1	39374631	QYRJGCLTALWPLU-JTQLQIEISA-N	194.661	3.177	0	40	AGAB	
Cc1ccc(C)n1Cc1cccs1	2616118	IYEUTQOJCZOHKT-UHFFFAOYSA-N	191.299	3.215	0	40	AGAB	
C[C@H](O)c1cccc(C(C)(C)C)c1	6030366	UDXRTHQGKTWJQI-VIFPVBQESA-N	178.275	3.037	0	40	AGAB	
CCCCNCc1ccc(CC)cc1	7261695	AIMKKAAODJPQBU-UHFFFAOYSA-N	191.318	3.139	0	40	AGAB	
Oc1cccc(-c2cccs2)c1	16945868	JNRLPFAEBJQNQG-UHFFFAOYSA-N	176.240	3.121	0	40	AGAB	in-vitro
CCCNc1ccc(Cl)cc1	19921276	PKLDFALGUIOLDX-UHFFFAOYSA-N	169.655	3.162	0	40	AGAB	in-vitro
CC[C@H](C)C(=O)c1ccc(F)cc1F	36940651	FDNCJYVDAUVDAM-ZETCQYMHSA-N	198.212	3.194	0	40	AGAB	
Clc1cccc(Cl)c1[C@@H]1CO1	38363438	OABUMCRYAMBARC-ZETCQYMHSA-N	189.041	3.065	0	40	AGAB	
CCc1cc2cccc(OC)c2o1	157376	WWEPPXYVWNVLGW-UHFFFAOYSA-N	176.215	3.004	0	40	AGAB	
CCC1(CC)CC1(Cl)Cl	1721648	OIHZZIDWWWKJOC-UHFFFAOYSA-N	167.079	3.370	0	40	AGAB	
O=[N+]([O-])/C=C\c1ccc2ccccc2c1	17041119	FSQRAMKGHLSZCT-FPLPWBNLSA-N	199.209	3.087	0	40	AGAB	
CCCCCNC1CCC(C)CC1	19901247	WLTRIXHAPIZGCV-UHFFFAOYSA-N	183.339	3.345	0	40	AGAB	
CC[C@H](C)[C@H](C)NCCC(C)C	20088731	RKNMFPKTFWSURB-QWRGUYRKSA-N	171.328	3.057	0	40	AGAB	
Clc1[nH]c2ccccc2c1Cl	32299821	QOQGUYAEXRBZQN-UHFFFAOYSA-N	186.041	3.475	0	40	AGAB	in-vitro
CCC[C@@](C)(O)c1ccc(C)c(C)c1	50014250	PECOQZLZGYXGIL-CYBMUJFWSA-N	192.302	3.311	0	40	AGAB	
C1=C[C@H]2[C@H]3C=C[C@@H](CC3)[C@@H]2CC1	104146307	OPOFYMSEXICFOW-BJDJZHNGSA-N	160.260	3.165	0	40	AGAB	
Cc1ccccc1C[Si](C)(C)C	195753153	PGHJBXBQQYSTPJ-UHFFFAOYSA-N	178.351	3.415	0	40	AGAB	
CCCCCCP(=O)(OC)OC	1618967	IUZXGJKDSGEWCQ-UHFFFAOYSA-N	194.211	3.053	0	40	AGAB	
C[C@@H]1CC[C@@H](C)N1c1ccccc1	4244787	LFUBSXXNGAHHLS-GHMZBOCLSA-N	175.275	3.064	0	40	AGAB	
C=Cc1ccc(C(=O)CCC)cc1	39244564	KYWVUNNDHYSDDK-UHFFFAOYSA-N	174.243	3.312	0	40	AGAB	
CCC[C@H](O)c1cc2ccccc2o1	62797333	NTQFSQTYZAKMAM-JTQLQIEISA-N	190.242	3.266	0	40	AGAB	in-vitro
Cc1cccc([C@H]2NCCC[C@H]2C)c1	70709234	FTVQSDOBCHZRBY-YPMHNXCESA-N	189.302	3.056	0	40	AGAB	
CC(C)(C)[C@@H]1CNc2ccccc2C1	71049673	PIIMDIGMTSIGDL-NSHDSACASA-N	189.302	3.317	0	40	AGAB	
Fc1cccc2cccc(F)c12	79007123	WPCIOGYYWABYAA-UHFFFAOYSA-N	164.154	3.118	0	40	AGAB	
C[C@@H](N)c1cc(Cl)sc1Cl	3705338	XQQBGSGXYCGPND-GSVOUGTGSA-N	196.102	3.075	0	40	AGAB	
Cc1ccnc(C)c1-c1ccccc1	5002467	ICTJEIZCYPCLCQ-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CC(C)n1ccc2cc(Cl)ncc21	77011525	LZAVVXYESLVJMB-UHFFFAOYSA-N	194.665	3.271	0	40	AGAB	
Fc1ccc2cc(F)nc(Cl)c2c1	97446415	FYPCJCWDCSSSON-UHFFFAOYSA-N	199.587	3.166	0	40	AGAB	
CCCCC(CCO)CCCC	2392193	JVZDVHQHXNGWRQ-UHFFFAOYSA-N	172.312	3.365	0	40	AGAB	in-vitro
CC[C@H](C)NC[C@H](C)c1ccccc1	10474941	WODPNHSKTCJCDH-RYUDHWBXSA-N	191.318	3.178	0	40	AGAB	
CCCNc1ccc(C)c(Cl)c1	19737947	JOJSLNVLFPWDCE-UHFFFAOYSA-N	183.682	3.470	0	40	AGAB	
Fc1cc(F)cc(-c2ccccn2)c1	38863302	JIUDHWMKWZKPTJ-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
CCc1[nH]c2ccccc2c1C	1226820	MCTKUHAXKKOMSW-UHFFFAOYSA-N	159.232	3.039	0	40	AGAB	
CCCCc1ccc(NC)cc1	2571289	HGQUVYMHEGKTRL-UHFFFAOYSA-N	163.264	3.071	0	40	AGAB	
COc1ccc(-c2ccsc2)cc1	2579752	FZPDKGYVMWIODI-UHFFFAOYSA-N	190.267	3.424	0	40	AGAB	
CCSc1ccc(C(=O)CC)cc1	4659014	QXHDWTMSNSHBCM-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
Cc1ccncc1NCCC(C)(C)C	70958637	PPXJSTIXJWIFTL-UHFFFAOYSA-N	192.306	3.238	0	40	AGAB	
CC[C@H](C)C(C)(C)CC	2018306	ARWOOWBJJKVYOV-QMMMGPOBSA-N	128.259	3.469	0	40	AGAB	
C[C@@H]1Cc2c(ccc3ccccc23)C1=O	5052608	YPYDTDWNFCCRCH-SECBINFHSA-N	196.249	3.215	0	40	AGAB	
CN1c2ccccc2[C@H]2CCCC[C@@H]21	5486545	UTPYETKWQRRWAF-YPMHNXCESA-N	187.286	3.163	0	40	AGAB	
CCCC[C@@](C)(O)CC(C)(C)C	5554585	VVIJBRRLPBEDNH-LLVKDONJSA-N	172.312	3.364	0	40	AGAB	
O=C1CC[C@H](c2ccc(Cl)cc2)C1	32009095	ACPYGZVNDNYVPM-VIFPVBQESA-N	194.661	3.177	0	40	AGAB	in-vitro
CC[C@@H](C)C(=O)c1cc(F)ccc1F	36940252	SHALVMMHBOJVJR-SSDOTTSWSA-N	198.212	3.194	0	40	AGAB	
Cc1c(C=O)sc2cc(F)ccc12	75426845	XGWVAQYKTCCPMK-UHFFFAOYSA-N	194.230	3.161	0	40	AGAB	
CC[C@H](NC1CC1)c1ccccc1F	84354222	QKOPIFDUXHTPAH-LBPRGKRZSA-N	193.265	3.029	0	40	AGAB	
Cc1cccc(C2CC2)c1C	200528566	HQHHWUOVYMQNRQ-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
NCc1csc2ccc(Cl)cc12	165951	VRNXLYAXYIHHHH-UHFFFAOYSA-N	197.690	3.013	0	40	AGAB	in-vitro
CCCCPCCCC	1995193	PTLIZOFGXLGHSY-UHFFFAOYSA-N	146.214	3.265	0	40	AGAB	
Cc1cccc([C@@H]2C=CCCC2)n1	45028373	ZSNPJUFIKVIOFC-LLVKDONJSA-N	173.259	3.214	0	40	AGAB	
CC/C(C)=C/[C@@H](C)CC	72099245	OXOLZWHOQAEIAW-INTFFVIUSA-N	126.243	3.389	0	40	AGAB	in-vitro
CNc1ccc2c(c1)Cc1ccccc1-2	1385175	BHCLAVVCSLBFHS-UHFFFAOYSA-N	195.265	3.300	0	40	AGAB	
CC/C=C(\C)CCC	1606149	KKVVJQGDNYIIMN-SOFGYWHQSA-N	112.216	3.143	0	40	AGAB	
CC[C@@H](C)C(C)(C)CC	2018305	ARWOOWBJJKVYOV-MRVPVSSYSA-N	128.259	3.469	0	40	AGAB	
C(=C\c1ccco1)\c1ccco1	8603170	AMVKSLDIFMJFIG-WAYWQWQTSA-N	160.172	3.043	0	40	AGAB	
C[C@H](c1ccccc1)c1ccccc1N	17299333	PONACZUQXOYIQJ-LLVKDONJSA-N	197.281	3.421	0	40	AGAB	
CC(C)CC(=O)c1ccccc1F	36179708	GQMNPRLZLBZEEG-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	
CC1=Nc2ccc(F)cc2C1(C)C	36644183	CNIGIKJWPKTMGG-UHFFFAOYSA-N	177.222	3.209	0	40	AGAB	
CCC[C@@H](OC)c1ccc(S)cc1	72220236	ZMFSZUMBNASDNJ-LLVKDONJSA-N	196.315	3.463	0	40	AGAB	
CCSc1cc(C)ccc1OC	95729689	IWOLAQOZNNVZOE-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
O=NC1(Cl)C2CC3CC(C2)CC1C3	5188009	ZYQSPUNJUSBQMK-UHFFFAOYSA-N	199.681	3.144	0	40	AGAB	
Cc1ccc([C@H](N)CC(C)C)cc1	19421138	YJBJUTNBLZJNOP-GFCCVEGCSA-N	177.291	3.041	0	40	AGAB	
CC1(C)C[C@]2(C=NCCC2)CCS1	20291357	ODUDOSYPJVDOBK-LLVKDONJSA-N	197.347	3.143	0	40	AGAB	
Nc1ccc2ccc(Cl)cc2c1	62718874	CXRIRBFSNTZALG-UHFFFAOYSA-N	177.634	3.075	0	40	AGAB	
CC(=O)C[C@H](C)Sc1ccccc1	82794012	XULQFTYHJMHVAM-JTQLQIEISA-N	194.299	3.146	0	40	AGAB	
C1=C(c2ccccc2)[C@@H]2CC[C@@H]1C2	100994470	DCTWYHZXQCNXSL-ZYHUDNBSSA-N	170.255	3.500	0	40	AGAB	
c1ccc2c(c1)C[C@H]1CCCC[C@H]1N2	39208696	LDGKFQONDQVMAF-DGCLKSJQSA-N	187.286	3.213	0	40	AGAB	in-vitro
CC(C)(C)C(=O)c1c(F)cccc1F	69758956	PUQKOUVPROEOIQ-UHFFFAOYSA-N	198.212	3.194	0	40	AGAB	
CC[C@H](C)OCC(C)(C)C(F)(F)F	1083805703	RBIOACVNHGVUCX-ZETCQYMHSA-N	198.228	3.390	0	40	AGAB	
CCCNc1ccccc1Cl	19738266	HKWGYBJTIFPBHL-UHFFFAOYSA-N	169.655	3.162	0	40	AGAB	
CC[C@H](NC1CC1)c1ccc(F)cc1	21954308	WGOJCVHVOBAZCS-LBPRGKRZSA-N	193.265	3.029	0	40	AGAB	
CC(=O)CCCSc1ccccc1	34180202	DPYONJUXZNJARY-UHFFFAOYSA-N	194.299	3.148	0	40	AGAB	
CC(C)N1CCC[C@@H]1c1cccs1	69455674	JCIHBSZEQVHZHE-SNVBAGLBSA-N	195.331	3.293	0	40	AGAB	
Cc1cccc([C@H]2CCCC[C@@H]2O)c1	1600498	PZCGHHIUHVDILA-OLZOCXBDSA-N	190.286	3.014	0	40	AGAB	
Cc1ccccc1-c1ccccc1CN	5753012	KMKYKXAYRUYGKI-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	
C[C@H](NCc1ccccc1)C(C)(C)C	38325160	GDVJAMSIPVNJFL-NSHDSACASA-N	191.318	3.211	0	40	AGAB	in-vitro
Cc1ccc(N)c(C)c1C(C)C	71624589	CMDZIGLARHVLQQ-UHFFFAOYSA-N	163.264	3.009	0	40	AGAB	
CCCN1CCC[C@@H]1c1ccsc1	72221684	BICZITJYDDCYQB-LLVKDONJSA-N	195.331	3.295	0	40	AGAB	
C/C=C1\[C@@H]2CC[C@H](C2)C1(C)C	100645107	JZWOFBQYGICYBX-CICSDFTJSA-N	150.265	3.389	0	40	AGAB	
Cc1ccccc1NC[C@H]1CC[C@@H]1C	256054260	VQEWBLPULVLCPJ-CMPLNLGQSA-N	189.302	3.453	0	40	AGAB	
CCCn1ccc2ccccc21	1603993	LAAHPFCQVWTSIK-UHFFFAOYSA-N	159.232	3.051	0	40	AGAB	
CCCCP(=O)(OCC)OCC	4352546	KEOJOAVYGLGAIM-UHFFFAOYSA-N	194.211	3.053	0	40	AGAB	in-vitro
CC[C@@H](NC(C)C)c1ccc(F)cc1	19880655	GSUYUXNRMHWZQM-GFCCVEGCSA-N	195.281	3.275	0	40	AGAB	
Cc1ccccc1[C@@H](N)CC(C)C	37466849	JLSPINKVLBVMGK-LBPRGKRZSA-N	177.291	3.041	0	40	AGAB	in-vitro
NCC1(C2CCCCC2)CCCCC1	82016221	FYNYEZQHKOXSEH-UHFFFAOYSA-N	195.350	3.476	0	40	AGAB	in-vitro
C1=CCC2=C(C1)CCCC2	2528254	CCLPTDRLVDMCRP-UHFFFAOYSA-N	134.222	3.207	0	40	AGAB	
CCC[C@H](C)Nc1ccc(F)cc1	19942486	CRZFLRYHKKTVEF-VIFPVBQESA-N	181.254	3.426	0	40	AGAB	
Clc1ccc(C2CCCCC2)nn1	37367472	OSBMBMWDFRMICE-UHFFFAOYSA-N	196.681	3.178	0	40	AGAB	
O=Cc1cc(C2CCCC2)cs1	40449060	YUNJCBBGJMMSBF-UHFFFAOYSA-N	180.272	3.218	0	40	AGAB	
CCC(=O)c1cccc(Cl)c1C	49805797	BHFYOGOMYJVOTP-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CC(=O)Sc1ccccc1C(C)C	95730964	MJJNVMKMEPMOKV-UHFFFAOYSA-N	194.299	3.449	0	40	AGAB	
Cc1nc(C)c2ccccc2c1C	140870091	VDNJEAJXNJSERV-UHFFFAOYSA-N	171.243	3.160	0	40	AGAB	
FC(F)(Cl)c1ccc(Cl)nc1	3887769	WXQQAFKXPWZPKW-UHFFFAOYSA-N	197.999	3.023	0	40	AGAB	
CC(=O)O[C@H]1C[C@@H](C(C)C)CC[C@H]1C	5732778	JAKFDYGDDRCJLY-USWWRNFRSA-N	198.306	3.010	0	40	AGAB	
CCC[C@H](C)C(=O)Nc1ccccc1	6779244	RDAIABMZGRAFCF-JTQLQIEISA-N	191.274	3.061	0	40	AGAB	
CCS[C@@H](C)C(=O)c1ccccc1	37353232	VPBYENPHNLJEMI-VIFPVBQESA-N	194.299	3.011	0	40	AGAB	
CC[C@@H](C)n1c(C)ccc1C	3123626	OCHWMCOTLFBHFS-MRVPVSSYSA-N	151.253	3.076	0	40	AGAB	
C[C@H]1C[C@@H](C)C[C@](C)(CN(C)C)[C@H]1C	4769226	AMKUXOLVNSSQPH-MROQNXINSA-N	197.366	3.256	0	40	AGAB	
Cc1ccc(C(C)(F)F)c(F)c1F	66330530	MGAKZEDRQCRYTR-UHFFFAOYSA-N	192.155	3.385	0	40	AGAB	
O=Cc1ccc(C2CC2)cc1C1CC1	91363867	GXPYLTPYTXRBDU-UHFFFAOYSA-N	186.254	3.254	0	40	AGAB	
C1=C[C@H]2[C@H]3[C@H](C=CC34CC4)[C@H]1C21CC1	100349901	FANZXNHDKGULED-NOOOWODRSA-N	184.282	3.165	0	40	AGAB	
FC(F)c1ccc2ncccc2c1	224872645	JZXCPKHXOZNRII-UHFFFAOYSA-N	179.169	3.172	0	40	AGAB	
CC[C@@H](C)n1cccc(C=O)c1=S	332228	CUGRTMPRQOQUAR-MRVPVSSYSA-N	195.287	3.001	0	40	AGAB	
Cc1cccc2c1[C@H](C)CCC2	2013476	KVNZVXVZQFTXNA-SNVBAGLBSA-N	160.260	3.435	0	40	AGAB	
CC[C@H](C)NCc1ccc(F)cc1C	50569008	IBNODXWMIGISEF-JTQLQIEISA-N	195.281	3.022	0	40	AGAB	
CC[C@](C)(O)c1ccc(Cl)c(C)c1	95739103	UOANVDWPTIOYDE-NSHDSACASA-N	198.693	3.266	0	40	AGAB	
CCCCNc1cc(C)cc(C)c1N	223775704	DFZJOSMKNNFLAF-UHFFFAOYSA-N	192.306	3.098	0	40	AGAB	
CC[C@@H](C)CCCCCCC(=O)O	2037147	WGKCPRZDCLXOIQ-SNVBAGLBSA-N	186.295	3.458	0	40	AGAB	endogenous,in-man
CCCN[C@H](C)c1ccccc1C	19505081	UQBHXDVSTUBYAJ-LLVKDONJSA-N	177.291	3.056	0	40	AGAB	
CCC[C@H](F)C(=O)c1ccccc1	39054940	RPMYYOMYKLOZNP-JTQLQIEISA-N	180.222	3.008	0	40	AGAB	in-vitro
CC[C@@](C)(O)c1cccc(SC)c1	95739090	ZPAAPGXIUAALBW-LLVKDONJSA-N	196.315	3.026	0	40	AGAB	
CCC(=O)c1c(C)cccc1Cl	140326587	KZMGRXHQECJOEN-UHFFFAOYSA-N	182.650	3.241	0	40	AGAB	
CCCCCCNC(=O)CCCCC	1621060	CKQIYVUVMRSSLI-UHFFFAOYSA-N	199.338	3.263	0	40	AGAB	
CC[C@@H](C)[C@H](C)C(C)C	2040187	RUTNOQHQISEBGT-RKDXNWHRSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
COc1c(F)ccc(Cl)c1Cl	38529639	MXQUAHMSEJQMOE-UHFFFAOYSA-N	195.020	3.141	0	40	AGAB	
CCOc1c(C)cc(SC)cc1C	95739534	KTRGUBLQKIMBHH-UHFFFAOYSA-N	196.315	3.424	0	40	AGAB	
CCCCCC/C(C)=C/C(=O)OCC	5523866	KTRQMKFGPLUMQQ-ZHACJKMWSA-N	198.306	3.466	0	40	AGAB	
Cc1ccc(Cc2ccco2)cc1	22113281	RZMHDTKEMYQBNO-UHFFFAOYSA-N	172.227	3.179	0	40	AGAB	
CC[C@@H](O)c1c(C)cc(C)cc1C	34588367	BZLVUOOEMOTWTG-LLVKDONJSA-N	178.275	3.055	0	40	AGAB	
CCCC1CCC(NC2CC2)CC1	20082977	RXIZFDOBOMYYKT-UHFFFAOYSA-N	181.323	3.097	0	40	AGAB	
Cc1cccc([C@](C)(O)C(C)C)c1C	53328349	VBNPTWBGKVIECZ-CYBMUJFWSA-N	192.302	3.167	0	40	AGAB	
CCCCC1CCCC1	1699563	ZAGHKONXGGSVDV-UHFFFAOYSA-N	126.243	3.367	0	40	AGAB	
CC=C1CCCCCC1	2508022	MLFGNFYXTYMGAT-UHFFFAOYSA-N	124.227	3.287	0	40	AGAB	
C[Si]1(C)CC[Si](C)(C)S1	195752433	NNDBWNHGODQVQW-UHFFFAOYSA-N	176.433	3.143	0	40	AGAB	
Fc1cc(F)cc(COC2CCC2)c1	1888869553	UQKFXZZUPDPICL-UHFFFAOYSA-N	198.212	3.034	0	40	AGAB	
Cc1ccccc1NCc1ccncc1	6663766	PCXBRRFJAPAMFO-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CC(=O)CC/C=C(/C)CC(C)C	17285856	ALNHSGHECMTZKH-POHAHGRESA-N	168.280	3.348	0	40	AGAB	
Cc1ccc(Nc2ccccc2)c(N)c1	37401327	YHPMCWIJUOOCOU-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	
CCCN(CCC)[C@@H]1C=CCCC1	4901002	XOAOHCIUXPWDLR-GFCCVEGCSA-N	181.323	3.217	0	40	AGAB	
FC(F)(F)c1c[nH]c2ccccc12	21996034	CLSZROKTPWVQKB-UHFFFAOYSA-N	185.148	3.187	0	40	AGAB	
Cc1c([C@H](C)N)sc2ccccc12	32625181	UXKMJXGBXBAIJA-QMMMGPOBSA-N	191.299	3.229	0	40	AGAB	in-vitro
Fc1ccc2[nH]c3ccccc3c2c1	34754196	IEUMYICVZHBVAV-UHFFFAOYSA-N	185.201	3.460	0	40	AGAB	
Cc1ccc(C)c(CNCC(C)C)c1	36094861	QVTZCPCUFOKBNI-UHFFFAOYSA-N	191.318	3.049	0	40	AGAB	
CC(C)CN[C@H](C)C1CCCCC1	37186743	NZRIREWUHSFWQK-LLVKDONJSA-N	183.339	3.201	0	40	AGAB	
C1=CC2(CC2)[C@@H]2[C@@H]3[C@@H]4C[C@@H]4[C@@H]([C@@H]12)C31CC1	100057619	FAKMKFOVSMUNOO-ISFYIQIJSA-N	198.309	3.245	0	40	AGAB	
Clc1ccccc1Cc1ccc[nH]1	217657944	HOPOOSWMGTVLDJ-UHFFFAOYSA-N	191.661	3.259	0	40	AGAB	
CCC/C=C/C(=O)OCCCCCC	1850547	NGQTTWDHJIMWOI-CSKARUKUSA-N	198.306	3.466	0	40	AGAB	endogenous,in-man
Nc1cccc2oc3ccccc3c12	4498232	RCDMUNHSQCVVBJ-UHFFFAOYSA-N	183.210	3.168	0	40	AGAB	
O=Cc1ccc2c(Cl)cccc2c1	71256840	BAKYNHINCCCWBG-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
c1ccc2c3c(ccc2c1)CCC3	1570213	HQYLCMKCKULOEV-UHFFFAOYSA-N	168.239	3.329	0	40	AGAB	
CCOc1ccc(N[C@H](C)CC)cc1	19772334	XAROSYDTKRFVLL-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
CCCCN[C@H]1CCc2ccccc21	19907016	GCIIQHJDAYRIHA-ZDUSSCGKSA-N	189.302	3.064	0	40	AGAB	
O[C@H](c1ccc(F)cc1)C1CCCC1	32008924	KBULKZDPYHXKKQ-LBPRGKRZSA-N	194.249	3.049	0	40	AGAB	
CCC(O)(CC)c1ccc(C)c(C)c1	53303559	WWXRQKONBNGMAA-UHFFFAOYSA-N	192.302	3.311	0	40	AGAB	
Oc1ccc([C@H]2C[C@H]3CC[C@H]2C3)cc1	102769970	JMOZKVLKCGVOAR-XHVZSJERSA-N	188.270	3.296	0	40	AGAB	
CC(C)Oc1ccccc1Cl	1634129	JJOKVZBVPCSGJM-UHFFFAOYSA-N	170.639	3.127	0	40	AGAB	
CC[C@H](C)[C@@H](C)C(C)C	2040186	RUTNOQHQISEBGT-IUCAKERBSA-N	128.259	3.325	0	40	AGAB	endogenous,in-man
CCc1ccc([C@H]2CCCCN2)cc1	3734697	FUVWZPSZDYEDOL-CYBMUJFWSA-N	189.302	3.064	0	40	AGAB	
C[C@@H]1C=COC2(CCCCC2)C1	6037401	WJHAXQNOQJKTQV-SNVBAGLBSA-N	166.264	3.259	0	40	AGAB	
CC1CCC(N[C@@H](C)C(C)C)CC1	19917919	NUEKZGJCAXJXHB-CXQJBGSLSA-N	183.339	3.199	0	40	AGAB	
O=C(c1ccc2ccccc2c1)C1CC1	32192391	DOZCOURJRLRBAD-UHFFFAOYSA-N	196.249	3.433	0	40	AGAB	
CCCCNc1cccc(F)c1C	43319683	HUHJVLUBPYIRFB-UHFFFAOYSA-N	181.254	3.346	0	40	AGAB	
CC(C)CN1CCC[C@@H]1c1ccco1	72221550	FKAUQFLBIXNTLO-LLVKDONJSA-N	193.290	3.073	0	40	AGAB	
C1=C[C@@H]2c3ccccc3[C@@H]1C21CC1	100349938	YWPLUGLFBKYCSY-VXGBXAGGSA-N	168.239	3.217	0	40	AGAB	
C[C@@H]1c2ccccc2C(=O)C[C@H]1C	4409321	FKYUFNAINXVQNS-BDAKNGLRSA-N	174.243	3.013	0	40	AGAB	
Fc1ccccc1NCc1ccco1	19772597	JKHLVOFNCMLNRP-UHFFFAOYSA-N	191.205	3.031	0	40	AGAB	in-vitro
c1ccc(-c2cc3cnccc3[nH]2)cc1	34497627	COOUBAOIGZXDFV-UHFFFAOYSA-N	194.237	3.230	0	40	AGAB	
CCCC[C@H](N)c1cccc(F)c1	53789674	OXFNDJHCDJMSLH-NSHDSACASA-N	181.254	3.016	0	40	AGAB	
CCCN1CCCC[C@H]1c1ccco1	72221560	QITKTKJHCHRVKZ-NSHDSACASA-N	193.290	3.217	0	40	AGAB	
O=Cc1cccc2cc(Cl)ccc12	78505219	RTJQARCLKRKHOE-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
Cc1ccnc(C(F)(F)F)c1Cl	675082783	KPNKDYRLXDUQOB-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
Cc1ccccc1[C@H]1CCCC[C@@H]1O	1697031	FTDCRHPZMQFMID-OLZOCXBDSA-N	190.286	3.014	0	40	AGAB	
C[C@H](Nc1ccccn1)c1ccccc1	21514589	IWMMJPDCLGWNLZ-NSHDSACASA-N	198.269	3.255	0	40	AGAB	in-vitro
F/C(Cl)=C(/Cl)C(F)(F)F	71617656	BJDGSGIFQVXSGD-OWOJBTEDSA-N	182.931	3.165	0	40	AGAB	
Cc1[nH]c2ccccc2c1C(F)F	575629134	KEYSBSIOYYDMFT-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
O=Nc1c(Cl)cccc1Cl	5226121	ICYPOGVRNGUWNP-UHFFFAOYSA-N	176.002	3.391	0	40	AGAB	in-vitro
Cc1cc2cccc(C)c2nc1S	13535269	OQQJDXYXWHBVMW-UHFFFAOYSA-N	189.283	3.140	0	40	AGAB	
CC[C@H](C)N[C@H](C)c1ccccc1F	19882183	BGMWTBZPONRDDP-VHSXEESVSA-N	195.281	3.275	0	40	AGAB	
COc1ccc(NCCC(C)C)cc1	19964721	FSJPCHUXEINIFX-UHFFFAOYSA-N	193.290	3.153	0	40	AGAB	in-vitro
Oc1cccc2c(Cl)cccc12	39208740	IPZJPYHEVWLBNH-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
Oc1ccc2c(Cl)cccc2c1	62718981	ZWSXQPLATWDSME-UHFFFAOYSA-N	178.618	3.199	0	40	AGAB	
C[C@H]1CC[C@@H]2C[C@@H]1C2(C)C	100005778	XOKSLPVRUOBDEW-YIZRAAEISA-N	138.254	3.079	0	40	AGAB	in-vitro
CC1C(C)C(C)C(C)C1C	2169551	ZXVVIKMMTCNHIH-UHFFFAOYSA-N	140.270	3.181	0	40	AGAB	
CCCCCC[C@H](CC)CNC	52972818	PLIRAZIPLWDXRH-NSHDSACASA-N	171.328	3.202	0	40	AGAB	in-vitro
CC(C)(C)C(F)(F)c1ccc(N)cc1	107277094	NULOSUHPBOCFRR-UHFFFAOYSA-N	199.244	3.407	0	40	AGAB	
c1cc2c3c(c1)CC[C@H]3CCC2	2043723	BDAGIAXQQBRORQ-LLVKDONJSA-N	158.244	3.053	0	40	AGAB	
CCC(CC)=C(C)C	2169746	FQYUGAXHZSQHMU-UHFFFAOYSA-N	112.216	3.143	0	40	AGAB	
CCCCCCOc1cccc(O)c1	4109963	XPNKJGMHGPTELE-UHFFFAOYSA-N	194.274	3.351	0	40	AGAB	
CC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1	32009097	HIEVOMXOJBBJHH-WDEREUQCSA-N	194.661	3.033	0	40	AGAB	
C[C@@H](c1ccccc1)N1CCCCC1	33978578	YJRQILVMFCZHHL-LBPRGKRZSA-N	189.302	3.234	0	40	AGAB	
C1=CC2(CC2)[C@H]2[C@@H]1[C@@H]1[C@H]3C[C@H]3[C@@H]2C12CC2	100057618	FAKMKFOVSMUNOO-ZJJIEKDWSA-N	198.309	3.245	0	40	AGAB	
Cc1ccc(C(=O)C2CCC2)cc1F	161284669	YZHQCCMGLWNMFS-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
Cc1cc(C)cc(-c2ccc[nH]2)c1	231409763	KXSHGUHNGUPEOO-UHFFFAOYSA-N	171.243	3.299	0	40	AGAB	
CC(=O)c1cc(Cl)c(Cl)s1	2572196	HNSUJYLVQPGASF-UHFFFAOYSA-N	195.070	3.258	0	40	AGAB	
CC[C@H](C)Oc1c(N)cccc1Cl	8730286	ZRKRHVTZOWELFS-ZETCQYMHSA-N	199.681	3.100	0	40	AGAB	
CC(C)N[C@H]1C[C@H](C)CC[C@@H]1C(C)C	19880429	CVSPPCVCFBKWLC-UPJWGTAASA-N	197.366	3.445	0	40	AGAB	
CC[C@H](C)N[C@@H](C)c1cccc(F)c1	19882770	JRAIXXDRASKUJU-UWVGGRQHSA-N	195.281	3.275	0	40	AGAB	
CC(C)(C)c1ccc2ocnc2c1	41568773	MXJGWNPVKBVVTM-UHFFFAOYSA-N	175.231	3.125	0	40	AGAB	
CCCCCC[C@@H](CC)CC(=O)O	104377969	KOWGPBWKHLXKDZ-SNVBAGLBSA-N	186.295	3.458	0	40	AGAB	
FC(F)(F)Cc1ccc2[nH]ccc2c1	307446956	IBTQCYZPWCQVFB-UHFFFAOYSA-N	199.175	3.273	0	40	AGAB	
C/C(=C/c1ccccc1)C(F)F	1708234	JVSKXQCDCUAOBN-FPLPWBNLSA-N	168.186	3.355	0	40	AGAB	
Oc1cccc(-c2ccsc2)c1	6863088	HUJPVLKOFCTNBS-UHFFFAOYSA-N	176.240	3.121	0	40	AGAB	
c1ccc(NCc2ccsc2)cc1	19879256	HWOSDBJDFAJPFH-UHFFFAOYSA-N	189.283	3.360	0	40	AGAB	in-vitro
CCCCCC[C@@H](C)C(C)=O	20232072	BMLJPODSPMQJKF-SECBINFHSA-N	156.269	3.182	0	40	AGAB	
Cc1ccc2[nH]c3ccncc3c2c1	29062230	FWFZLMCEYFKUTG-UHFFFAOYSA-N	182.226	3.025	0	40	AGAB	
CC[C@H](C(=O)O)C1CCC(C)(C)CC1	82384269	ZGSFYBDOEOPANW-JTQLQIEISA-N	198.306	3.314	0	40	AGAB	
CCCCOc1cc(S)ccc1C	95732654	WIFIYCRPNHLEAI-UHFFFAOYSA-N	196.315	3.463	0	40	AGAB	
CO/C=C1/CCCc2ccccc21	201962878	DLWSWWBODBDCPQ-LUAWRHEFSA-N	174.243	3.010	0	40	AGAB	in-vitro
CC[C@@H](C)Nc1ccc(C)cc1	19772138	GVXNRFKKOMDDKG-SNVBAGLBSA-N	163.264	3.205	0	40	AGAB	
CCCCC[C@@H](C)OC(=O)CCC	32167573	GTKUPJHQSAPWLL-SNVBAGLBSA-N	186.295	3.299	0	40	AGAB	
CC(C)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CO2	575422902	KANPSXWFEFFYIQ-VOAKCMCISA-N	194.318	3.238	0	40	AGAB	
CCC(C)(C)CC(C)C	2018307	SVEMKBCPZYWEPH-UHFFFAOYSA-N	128.259	3.469	0	40	AGAB	
c1ccc2c(c1)[C@H]1CSC[C@@H]2C1	45027989	BIELFGPHUPYFDJ-DTORHVGOSA-N	176.284	3.004	0	40	AGAB	
CC(C)CCCCCCCC(=O)O	2578904	VSAJTRPXXNCHGB-UHFFFAOYSA-N	186.295	3.458	0	40	AGAB	endogenous,in-man
CCO/C=C/c1ccccc1Cl	6205883	XYIKNWXBTFTORN-BQYQJAHWSA-N	182.650	3.347	0	40	AGAB	in-vitro
CC1CCC(N[C@H](C)C(C)C)CC1	19917921	NUEKZGJCAXJXHB-MOENNCHZSA-N	183.339	3.199	0	40	AGAB	
CC(C)[C@H](C)N[C@H]1CCC[C@@H](C)C1	20306255	OLTGEHMMQVEMTP-WOPDTQHZSA-N	183.339	3.199	0	40	AGAB	
Cc1cc2cc(F)ccc2s1	34489276	FAVZUSYZFCINCB-UHFFFAOYSA-N	166.220	3.349	0	40	AGAB	
Cc1cc(C)c2[nH]c(C)cc2c1	78676281	DFJWESWUIRRZNW-UHFFFAOYSA-N	159.232	3.093	0	40	AGAB	
CCC[C@@](C)(O)c1ccc(C)c(F)c1	86336402	DOBIBECKDPVTSR-GFCCVEGCSA-N	196.265	3.142	0	40	AGAB	
Cc1ccc(C(C)(C)C)c(F)c1	113840472	SGCNOJRXWAOWPL-UHFFFAOYSA-N	166.239	3.432	0	40	AGAB	
C(=C\c1ccncc1)\c1ccccc1	4523111	QKHRGPYNTXRMSL-SREVYHEPSA-N	181.238	3.252	0	40	AGAB	
CN1c2ccccc2[C@@H]2CCCC[C@@H]21	5486549	UTPYETKWQRRWAF-AAEUAGOBSA-N	187.286	3.163	0	40	AGAB	
Cc1c(Cl)ccc2cc[nH]c12	14985845	IUVDZGZOHOXWKG-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	in-vitro
CCC(CC)NCc1ccccc1C	19883740	MRYAMHBSRYQREW-UHFFFAOYSA-N	191.318	3.273	0	40	AGAB	
Cc1ccc(C)c(C(C)(F)F)c1	72265641	RRGXOZCLCILWHO-UHFFFAOYSA-N	170.202	3.415	0	40	AGAB	
C/C=C(\CC)c1ccccc1	78592685	WSZVSPSKVZOVQE-XCVCLJGOSA-N	146.233	3.500	0	40	AGAB	
CSCc1cccc(Cl)c1	95740320	RMQRHXYQFAARKY-UHFFFAOYSA-N	172.680	3.203	0	40	AGAB	
CC(C)N[C@@H](c1ccccc1)C(C)C	2027707	CDBFDZDLTLIVIP-CYBMUJFWSA-N	191.318	3.382	0	40	AGAB	
Cc1c[nH]nc1-c1ccc(Cl)cc1	8730170	BYONPYLIDBGTDF-UHFFFAOYSA-N	192.649	3.039	0	40	AGAB	
Cc1cccc(OCC2CC(C)C2)c1	85391631	DALYGNAYIQHJOD-UHFFFAOYSA-N	190.286	3.420	0	40	AGAB	
Cc1ccc(C(=O)CC(C)C)c(F)c1	167761501	QYDMFSRFKKMPPV-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CC(C)[C@@H]1CC[C@@H]2CC(=O)CC[C@H]2C1	245246073	HEKJOMVJRYMUDB-GRYCIOLGSA-N	194.318	3.428	0	40	AGAB	endogenous,in-man
CC(C)N[C@@H](C)c1ccccc1Cl	19880519	ACHMTTKMRFPBCU-VIFPVBQESA-N	197.709	3.399	0	40	AGAB	
CCC[C@H](O)c1ccc(C)c(C)c1	32007211	KEWQGJOZRIKTSU-LBPRGKRZSA-N	178.275	3.137	0	40	AGAB	
Cc1cccc([C@H](O)C2CCCC2)c1	37465443	DOWLTBBEMAATGO-CYBMUJFWSA-N	190.286	3.219	0	40	AGAB	
CC(=O)c1cc2c(Cl)cccc2o1	82386948	FJOKCAZMSFWPJY-UHFFFAOYSA-N	194.617	3.289	0	40	AGAB	
CCCO/C=C1\CC=CCC1	104378268	BJPGJVWXZVIBRJ-MDZDMXLPSA-N	152.237	3.037	0	40	AGAB	
O=Cc1ccc2c(c1)[nH]c1ccccc12	22003786	LCENSQOWDHIKAN-UHFFFAOYSA-N	195.221	3.134	0	40	AGAB	in-vivo
CSc1ccc(OCC(C)C)cc1	95740057	SVOLIQXPWTWDEH-UHFFFAOYSA-N	196.315	3.443	0	40	AGAB	
CCc1ccc(C)c2ccc(C)nc12	215760351	CJDDZWALNFEDGF-UHFFFAOYSA-N	185.270	3.414	0	40	AGAB	
Cc1cc(C)c(C)c(Br)c1	1872783	MYEVSXDYOWNOPS-UHFFFAOYSA-N	199.091	3.374	0	40	AGAB	
Cc1ccc2occ(C)c2c1	6071368	KUXQCQUICXOOFT-UHFFFAOYSA-N	146.189	3.050	0	40	AGAB	
CC(C)=CCC[C@]1(C)C=COCCO1	95611862	XVEYQIUELHMIIR-GFCCVEGCSA-N	196.290	3.052	0	40	AGAB	
Sc1ccc2cc(S)ccc2c1	14628772	XMHBJPKFTZSWRJ-UHFFFAOYSA-N	192.308	3.417	0	40	AGAB	in-vitro
CCCSc1ccccc1C(C)=O	19871671	KGASDZUXYBBLRY-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
C[C@H]1CCCC[C@H]1NC1CCCCC1	19878890	IPQRVOIHJBWUEL-WCQYABFASA-N	195.350	3.487	0	40	AGAB	
CC(C)N[C@@H]1C[C@@H](C)CC(C)(C)C1	19880973	MKNPKGZWOKLMOF-GHMZBOCLSA-N	183.339	3.199	0	40	AGAB	
NCCCCCc1ccc(Cl)cc1	36157097	DMLDWBBPIWJODN-UHFFFAOYSA-N	197.709	3.012	0	40	AGAB	
CC(C)CN1CCC[C@H]1c1ccco1	72221551	FKAUQFLBIXNTLO-NSHDSACASA-N	193.290	3.073	0	40	AGAB	
CC(C)CCNc1cc(F)cc(F)c1	19961722	WKRNHBVJTTVSFP-UHFFFAOYSA-N	199.244	3.423	0	40	AGAB	
CC[C@H](C)NCc1cc(C)cc(C)c1	37978532	DQNUILFOWGCDER-LBPRGKRZSA-N	191.318	3.192	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(F)c(C)c1	82561388	HTIAOOYKHOEERU-MRVPVSSYSA-N	194.249	3.363	0	40	AGAB	
CCCSc1ccc(S)cc1	95731454	OVVCJGVKXSLZAZ-UHFFFAOYSA-N	184.329	3.477	0	40	AGAB	
Cc1ncc(-c2c[nH]c3ccccc23)o1	1639669	WZJPGCHCOHYLMB-UHFFFAOYSA-N	198.225	3.131	0	40	AGAB	biogenic,in-vitro
Fc1ccc(SC(F)(F)F)cc1	4334553	BTKQCAUEXFTVNT-UHFFFAOYSA-N	196.168	3.438	0	40	AGAB	in-vitro
CCCCc1ccc([C@H](C)O)cc1	12506467	IMXTYZIZHGRRMC-JTQLQIEISA-N	178.275	3.083	0	40	AGAB	
c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1N2	39208693	LDGKFQONDQVMAF-AAEUAGOBSA-N	187.286	3.213	0	40	AGAB	in-vitro
CCc1sc2ccccc2c1C=O	75579920	UWJLUCSEPRXAGO-UHFFFAOYSA-N	190.267	3.276	0	40	AGAB	
CCCCCn1cnc2ccccc21	2268028	LCTJVCKLBZGNTC-UHFFFAOYSA-N	188.274	3.227	0	40	AGAB	
C1=NC2(CCCCC2)Cc2ccccc21	4862987	UPBXRBOGCLETCS-UHFFFAOYSA-N	199.297	3.365	0	40	AGAB	
c1cncc(NCC2CCCCC2)c1	8699347	GHVBWJLJKDNWAH-UHFFFAOYSA-N	190.290	3.074	0	40	AGAB	
CC(C)(C)CNC1CCCCCC1	37927408	UCYFYKWXXSSELC-UHFFFAOYSA-N	183.339	3.345	0	40	AGAB	
CC(C)(C)CNc1ccccc1F	41051121	SYWAMWUGYDCBTR-UHFFFAOYSA-N	181.254	3.284	0	40	AGAB	
CCCC[C@H](CCC)C(C)=O	43502147	ZWNKACLCRAWPMO-JTQLQIEISA-N	156.269	3.182	0	40	AGAB	
c1cc2c3c(cccc3c1)-c1n[nH]cc1-2	1889110014	XYNJFGUUIXBFPY-UHFFFAOYSA-N	192.221	3.210	0	40	AGAB	
Cc1ccc(C(=O)C2CCCC2)s1	36942718	JDDOMISGBZTLOX-UHFFFAOYSA-N	194.299	3.429	0	40	AGAB	
Cc1cc(N)ccc1Nc1ccccc1	36950153	FQIPUVHCUMDPPW-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	
CC(=O)Cc1cccc(C(C)(C)C)c1	37593992	FGAFKGGYMFTPPH-UHFFFAOYSA-N	190.286	3.116	0	40	AGAB	
Cc1cc(F)ccc1C(=O)CC(C)C	55199415	DIUYVLSHGDJARR-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CC(C)(C)c1cc(Cl)ccn1	91691915	YGMONDDQCZRCOO-UHFFFAOYSA-N	169.655	3.033	0	40	AGAB	
CC(C)Nc1cc(Cl)ccc1F	35083577	WLDRSPFHOGPUKE-UHFFFAOYSA-N	187.645	3.299	0	40	AGAB	
Clc1nc(C2CCC2)cs1	259203776	IJBSVCZKGQSHQG-UHFFFAOYSA-N	173.668	3.064	0	40	AGAB	
CCC(=O)Nc1cccc(C(C)C)c1	40160083	HLYUCWQGFSEKML-UHFFFAOYSA-N	191.274	3.159	0	40	AGAB	
FC(F)Oc1ccc(C(F)F)cc1	47203407	UJADOLHXUGWELX-UHFFFAOYSA-N	194.127	3.226	0	40	AGAB	
CC(C)[C@H]1[C@H](O)[C@]2(C)CC[C@H]1C2(C)C	306292261	SAJPMTCXGMCHRQ-DCQANWLSSA-N	196.334	3.076	0	40	AGAB	
Cc1cccc(Cl)c1OC(F)F	95215706	CRFISIGIJOSNDQ-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
CC(C)c1ccc2c(F)cccc2n1	575424202	XEBBXIBBPHSJSO-UHFFFAOYSA-N	189.233	3.497	0	40	AGAB	
C[C@H]1Cc2c(ccc3ccccc23)C1=O	1725749	YPYDTDWNFCCRCH-VIFPVBQESA-N	196.249	3.215	0	40	AGAB	
CC(C)(C)C[C@@H](N)c1ccc(F)cc1	19421553	MKWUIZGKZIUVGC-LLVKDONJSA-N	195.281	3.262	0	40	AGAB	in-vitro
O=Cc1cnc(C2CCCCC2)s1	40996397	PLBXFRGUUPATMB-UHFFFAOYSA-N	195.287	3.003	0	40	AGAB	
CC(F)(F)c1ccc(F)c(F)c1	66330537	DHKSTHWDLRVFGH-UHFFFAOYSA-N	178.128	3.077	0	40	AGAB	
Nc1ccsc1-c1ccccc1F	74248293	MCUBMQOQEOLKFG-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
CC(C)Cn1cc(C(C)C)cc1C=O	78404737	FLVQCDQSUSKJTF-UHFFFAOYSA-N	193.290	3.080	0	40	AGAB	
CC(C)=C/C=C\c1ccccn1	95611653	FMGRLSCAVLXRFP-YVMONPNESA-N	159.232	3.061	0	40	AGAB	
CC1(C)CCOc2ccc(Cl)cc21	238216773	XSNOVNIMAFEAMG-UHFFFAOYSA-N	196.677	3.400	0	40	AGAB	
C=CC(=O)O[C@@H](C)CCCCCC	2041781	PKCKEGFHGRMLNH-JTQLQIEISA-N	184.279	3.075	0	40	AGAB	
CC(C)N[C@H](C)c1ccc(F)c(F)c1	19880821	PIJDDINTVHSYKA-MRVPVSSYSA-N	199.244	3.024	0	40	AGAB	
CCC(O)(CC)c1cccc(F)c1C	95739410	XBKNWYJEZIOSBQ-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
CCCCC[C@H]1C(=O)CC[C@@H]1C	2572268	ZISGOYMWXFOWAM-VHSXEESVSA-N	168.280	3.182	0	40	AGAB	
CC(C)(C)c1cccc(Cl)n1	34320131	AMEALNUOZWKTJR-UHFFFAOYSA-N	169.655	3.033	0	40	AGAB	
Cc1cc2cccc(Cl)c2[nH]1	36455861	YIJQQOHTYWFLQH-UHFFFAOYSA-N	165.623	3.130	0	40	AGAB	in-vitro
CCC[C@H](N)c1cccc(Cl)c1	37466229	LYKCBNQUAIZXRL-JTQLQIEISA-N	183.682	3.140	0	40	AGAB	
CC(C)[C@H](CN)c1ccc(Cl)cc1	19726142	HDLGBFKNOWNBSB-NSHDSACASA-N	197.709	3.038	0	40	AGAB	in-vitro
CC(C)[C@@H](C)Nc1ccccc1F	19944480	DUPWXTJVEFVVOY-SECBINFHSA-N	181.254	3.282	0	40	AGAB	
CC(C)COc1ccc(S)cc1	77270049	XJHAXOAGVURQJV-UHFFFAOYSA-N	182.288	3.010	0	40	AGAB	
CCCOc1ccccc1SC	95740063	SLAQGJIFCMIDJZ-UHFFFAOYSA-N	182.288	3.197	0	40	AGAB	
C[C@@H]1CC[C@@H]2C[C@@H]1PC[C@@H]2C	100262772	ZFQDZRKZDDYFJO-RGOKHQFPSA-N	170.236	3.119	0	40	AGAB	
COc1ccc2c(c1)-c1ccccc1C2	1698880	MPZYOVGLFATVNT-UHFFFAOYSA-N	196.249	3.266	0	40	AGAB	
CCC[C@@H](N)c1cc(C)sc1C	26516136	KZZFQFIUEIIIQY-SNVBAGLBSA-N	183.320	3.165	0	40	AGAB	
CCOc1ccc(N[C@@H](C)CC)cc1	19772333	XAROSYDTKRFVLL-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
C/C(=C\c1ccccc1)c1ccno1	79045325	VAPVNCPFOFZTLJ-MDZDMXLPSA-N	185.226	3.235	0	40	AGAB	
Cc1ccc2c(c1)CC[C@@H](C)C2	95891343	DXRBFZCGSZKZTL-SNVBAGLBSA-N	160.260	3.120	0	40	AGAB	
C1=CC[C@H]2[C@H](C1)[C@@H]1C=C[C@@H]2CC1	104115401	JBZGMBNSTMAOTH-DDHJBXDOSA-N	160.260	3.165	0	40	AGAB	
CC(C)[C@H](C)c1ccc(N)cc1	222289029	PQFAKOQTGZOKFW-VIFPVBQESA-N	163.264	3.028	0	40	AGAB	
Fc1ccc2c(c1)-c1ccccc1C2	1602187	BMWUNXCSAAMGOB-UHFFFAOYSA-N	184.213	3.397	0	40	AGAB	
CC(=O)SCC[C@@H]1CC=CCC1	4783372	NFHNDBWOXMTKLD-SNVBAGLBSA-N	184.304	3.013	0	40	AGAB	
CCNc1cccc(Cl)c1C	19905519	VBWPVOYFHBRRDY-UHFFFAOYSA-N	169.655	3.080	0	40	AGAB	in-vitro
C=CCCCCCCCC[N+](=O)[O-]	78758177	QLNOOERAYWFOKT-UHFFFAOYSA-N	185.267	3.180	0	40	AGAB	
CC/C(C)=C(\C)CC	83312331	XTUXVDJHGIEBAA-BQYQJAHWSA-N	112.216	3.143	0	40	AGAB	
CCOc1ccc(SC)cc1C	95731967	NVVLNTOXYKOBFE-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
CC[C@]1(C)Cc2ccccc2C(C)=N1	4834628	WCZULFIGZWKRAE-CYBMUJFWSA-N	187.286	3.220	0	40	AGAB	
O[C@H]1CCCCCC12CCCCC2	5133907	KZSZWINZIRXXGT-NSHDSACASA-N	182.307	3.262	0	40	AGAB	
CSc1ccc(C(C)(C)C)n1C	5481596	PWSKCORZOZCHBP-UHFFFAOYSA-N	183.320	3.045	0	40	AGAB	
CCC[C@H](C)C1=NC(C)(C)CCO1	5785562	WNQNQWOLNDJQBA-VIFPVBQESA-N	183.295	3.020	0	40	AGAB	
CCC[C@H](C)Nc1ccccc1	19879648	HULIKQJHXKLBMI-JTQLQIEISA-N	163.264	3.287	0	40	AGAB	in-vitro
CC(C)(C)c1ccc(Cl)cc1N	32151790	GPHHXAWTNRXRAO-UHFFFAOYSA-N	183.682	3.220	0	40	AGAB	in-vitro
CCC[C@](C)(O)c1cc(C)cc(F)c1	86336470	GZEKQLUAMMGOTJ-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
Fc1cc(-c2ccc[nH]2)ccc1Cl	212414599	WGSTWEYOBXOLHJ-UHFFFAOYSA-N	195.624	3.474	0	40	AGAB	
CC[C@H](C)n1c(C)ccc1C	3123627	OCHWMCOTLFBHFS-QMMMGPOBSA-N	151.253	3.076	0	40	AGAB	
C1CCC(CC[C@H]2CCCN2)CC1	3732361	OAVYCDIPKWSKAX-GFCCVEGCSA-N	181.323	3.099	0	40	AGAB	in-vitro
C[C@@H]1CCCC[C@@H]1NC1CCCC1	19883345	PAQLDQOYPFVEQQ-PWSUYJOCSA-N	181.323	3.097	0	40	AGAB	
CCC[C@@H]1CCc2ccccc2N1	38973396	RTQBHSJQNWVSGE-LLVKDONJSA-N	175.275	3.213	0	40	AGAB	in-vitro
CC[C@@H](C)C(=O)c1ccccc1C	78040205	OBWJYTWOALXMJF-SECBINFHSA-N	176.259	3.224	0	40	AGAB	
CC(C)=CCN(C(C)C)C(C)C	95611829	OFFPOTBIIBITPE-UHFFFAOYSA-N	169.312	3.071	0	40	AGAB	
C1=C[C@H]2[C@H]1[C@@H]1C=C[C@@H]2c2ccccc21	103905872	XPUFPFFAQIJKNL-AAVRWANBSA-N	180.250	3.239	0	40	AGAB	
CCCCCc1cccc(C)n1	1587747	RTIQJSTXWLILMG-UHFFFAOYSA-N	163.264	3.123	0	40	AGAB	
O[C@@H]1CCCC/C=C\c2ccccc21	13407636	ZAHDGOUQVBHOKL-RBWDJNPFSA-N	188.270	3.307	0	40	AGAB	
CCc1cccc(NC(C)C)c1	19962222	VOCREDVHRZZESV-UHFFFAOYSA-N	163.264	3.069	0	40	AGAB	
CC[C@@H]1Cc2c(Cl)cccc2C1=O	21982593	OPERDSLFDLFRBS-SSDOTTSWSA-N	194.661	3.105	0	40	AGAB	
c1ccc2c(c1)NC1(CCCC1)S2	35673416	VOYZBGVSNIQACE-UHFFFAOYSA-N	191.299	3.475	0	40	AGAB	
CCC[C@](C)(O)c1ccccc1C	37379266	HMZYSDQNOUARGB-LBPRGKRZSA-N	178.275	3.003	0	40	AGAB	
CCSc1cc(F)ccc1C	95729773	NFPYETOAMOCMQO-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
Cc1cc(-c2ccccc2)cc(C)n1	4575699	LFFPPVCTHJLZRT-UHFFFAOYSA-N	183.254	3.365	0	40	AGAB	
CCCCCN[C@H](C)[C@H](C)CC	20086780	VXADXJROTWOOIV-GHMZBOCLSA-N	171.328	3.201	0	40	AGAB	
CSCCCC(=O)c1ccccc1	37995859	VVWLRGGMCBDYGO-UHFFFAOYSA-N	194.299	3.013	0	40	AGAB	
CC[C@H](O)c1ccc(C)c(Cl)c1	95729363	JDCBPKBQQOGYJA-JTQLQIEISA-N	184.666	3.092	0	40	AGAB	
c1cc2cc(C3CC3)ccc2cn1	118586197	GVGSILANDKFDNA-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
CCCN[C@@H](C)c1ccc(C)cc1C	19807410	FHDRPYFTGKMISN-LBPRGKRZSA-N	191.318	3.364	0	40	AGAB	
CCc1ccc([C@@H](C)NC(C)C)cc1	19881018	AIQFPTSRLYVBGT-LLVKDONJSA-N	191.318	3.308	0	40	AGAB	
CCc1cccc2c1CCCC2	80357446	WHCKFZOMBDMRLO-UHFFFAOYSA-N	160.260	3.128	0	40	AGAB	
CCC[C@@](C)(O)c1ccccc1CC	95739320	APXMMZWWKCDBPJ-CYBMUJFWSA-N	192.302	3.257	0	40	AGAB	
Cc1ccnc(NC2CCCCC2)c1	6404381	VSKPIXLUZMPZKL-UHFFFAOYSA-N	190.290	3.135	0	40	AGAB	in-vitro
CCCCCN[C@H]1CCC[C@@H](C)C1	7261394	MKQYLHQDVAUFIW-NEPJUHHUSA-N	183.339	3.345	0	40	AGAB	
C[C@H]1C[C@H](c2ccccc2)CCC1=O	43654174	KTIRQKUKTFCXLO-CMPLNLGQSA-N	188.270	3.159	0	40	AGAB	
Cc1cc(-c2ccc[nH]2)ccc1F	953063932	ZCBICTPYLZADFG-UHFFFAOYSA-N	175.206	3.129	0	40	AGAB	
CCCCC(=O)O[C@@H]1CCCC[C@H]1C	1584032	MIGMVMOWKWRKCV-GHMZBOCLSA-N	198.306	3.299	0	40	AGAB	
CCCCC(=O)[C@H](C)CCC	2564082	CGHJMKONNFWXHO-SECBINFHSA-N	156.269	3.182	0	40	AGAB	
CCc1ccc(NC(C)C)cc1	19772313	RXFIEKDCEQLLEH-UHFFFAOYSA-N	163.264	3.069	0	40	AGAB	in-vitro
CCCN[C@@H](C)c1ccc(Cl)cc1	19807379	RNVHSKIDXUZHBA-VIFPVBQESA-N	197.709	3.401	0	40	AGAB	
O=Cc1c(Cl)ccc2ccccc12	71256600	IVKPBNVMLKJSFG-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CCc1cc(C(C)=O)c(CC)s1	1692670	FFKRGFCLMHDAMR-UHFFFAOYSA-N	182.288	3.076	0	40	AGAB	
CC(C)CSc1ccccc1N	19423829	JGIPBIADCIGWNL-UHFFFAOYSA-N	181.304	3.017	0	40	AGAB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC1CC1	36874383	BIPLQSUPZWDUMA-RAIGVLPGSA-N	195.350	3.199	0	40	AGAB	
CC1=C[C@H]2[C@@H](C1)[C@H]1C=C(C)[C@@H]2C1	38141447	IYQYZZHQSZMZIG-FIQHERPVSA-N	160.260	3.165	0	40	AGAB	
CC(C)c1cc(F)c2c(c1N)CCC2	2113462456	JVMROPWMTKFKER-UHFFFAOYSA-N	193.265	3.020	0	40	AGAB	
CC/C=C\CCC(OCC)OCC	15272539	BOALWZNGHWYCRG-FPLPWBNLSA-N	186.295	3.132	0	40	AGAB	endogenous,in-man
CCNc1ccc(C(C)C)cc1	19772329	NVGKYFZZTVCLLI-UHFFFAOYSA-N	163.264	3.242	0	40	AGAB	
CC1=C(C)c2ccccc2C1	68568799	CXLNYETYUQMZKI-UHFFFAOYSA-N	144.217	3.036	0	40	AGAB	
[C-]#[N+]c1ccc(C(F)(F)F)cc1	95698050	MPEHAMDFHFAQLB-UHFFFAOYSA-N	171.121	3.256	0	40	AGAB	
Cc1cc(C)cc(C2CC2)c1	196124530	UYFYAJKIMSOMRX-UHFFFAOYSA-N	146.233	3.181	0	40	AGAB	
CCCC(=O)Oc1ccccc1Cl	1684274	RPQLJCLHDBGBSE-UHFFFAOYSA-N	198.649	3.046	0	40	AGAB	
CCCCCCC1O[C@H](C)[C@@H](C)O1	1693679	MTNLKAOONWIMIT-NXEZZACHSA-N	186.295	3.107	0	40	AGAB	endogenous,in-man
CC[C@H](C)N[C@H](C)c1ccccc1	2027688	PXWVXIBJJNDWLW-WDEREUQCSA-N	177.291	3.136	0	40	AGAB	
CC[C@@H](C)CNc1cccc(C)c1	21053544	MYPOWKBOJVQEGT-SNVBAGLBSA-N	177.291	3.453	0	40	AGAB	
CCCCOc1ccc(Cl)c(N)c1	32009843	WKZIFMKNKWETHO-UHFFFAOYSA-N	199.681	3.101	0	40	AGAB	
C[C@H]1C[C@H](C)CN(c2ccccc2)C1	96319140	ILWYXSVCDBXLSR-RYUDHWBXSA-N	189.302	3.169	0	40	AGAB	
CCSCc1ccc(F)cc1F	95740301	JMQMTCBGICCYPK-UHFFFAOYSA-N	188.242	3.218	0	40	AGAB	
Cc1cccc(F)c1C1CC1	1857793627	JJYSXAIQDTVKGA-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CC(C)(C)CC(=O)c1cccs1	36942493	OJBVDVLPVLTZBZ-UHFFFAOYSA-N	182.288	3.367	0	40	AGAB	
CSc1ccc(SC)cc1	3165181	CVZBYEKCIDMLRV-UHFFFAOYSA-N	170.302	3.130	0	40	AGAB	
C[C@H]1CCC[C@@]2(C)CCCC[C@]12O	3870304	JLPUXFOGCDVKGO-TUAOUCFPSA-N	182.307	3.118	0	40	AGAB	in-man,metabolite
Cc1ccccc1NCc1ccccn1	19965120	JJVOEUPCAOFCTJ-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
Cc1cccc([C@H](N)C(C)(C)C)c1	37467035	YNRFBIYHHSTFGJ-NSHDSACASA-N	177.291	3.041	0	40	AGAB	in-vitro
CC(C)(C)[C@H](N)CCC1CCCC1	42375098	SIXICMBYCGOHLJ-LLVKDONJSA-N	183.339	3.330	0	40	AGAB	in-vitro
C=Cc1cnc(NC(C)(C)C)cc1C	72223982	GPAKKYKNZSXJLZ-UHFFFAOYSA-N	190.290	3.243	0	40	AGAB	
CCSc1cc(C)cc(C)c1	95729704	RIYOUMQTAINCAI-UHFFFAOYSA-N	166.289	3.415	0	40	AGAB	
CSc1ccccc1OCC(C)C	95740055	KQERVGQUXSOGQO-UHFFFAOYSA-N	196.315	3.443	0	40	AGAB	
CCc1cc2cccc(C)c2[nH]1	143398461	RHAABYPSMBFAHR-UHFFFAOYSA-N	159.232	3.039	0	40	AGAB	
S=c1ssc2c1CCCC2	2566518	WNPWNYMVKHOGRA-UHFFFAOYSA-N	188.342	3.418	0	40	AGAB	
CO[C@@H]1CC[C@H](C(C)C)[C@H](C)C1	4429365	HHVPUWMVUPTRPR-GMTAPVOTSA-N	170.296	3.094	0	40	AGAB	
CCCN[C@H]1C[C@H](C)CC(C)(C)C1	19807433	WWDACLZAEKMYJW-QWRGUYRKSA-N	183.339	3.201	0	40	AGAB	
CC(C)Sc1ccc(F)cc1	39193242	LTILYSFCPAHYSE-UHFFFAOYSA-N	170.252	3.326	0	40	AGAB	
CCCC[C@H](CC)C[C@@H]1CCNC1	42784162	PHZDGGKMKGOWTA-RYUDHWBXSA-N	183.339	3.202	0	40	AGAB	
CCCC(=O)n1ccc2ccccc21	1736650	AJZZYHUKCOKFPJ-UHFFFAOYSA-N	187.242	3.082	0	40	AGAB	
CC(C)[C@H](C)N[C@H]1CCCC[C@H]1C	37021611	BEBSPGROHXLRJS-WOPDTQHZSA-N	183.339	3.199	0	40	AGAB	
CC(C)=CCN(C)c1ccccc1	38973395	FDBSOIBJOUFELM-UHFFFAOYSA-N	175.275	3.089	0	40	AGAB	
CC1=CC[C@@](Cl)(C(C)C)C(O)=C1	89228482	IFKREUDEPSHDIL-SNVBAGLBSA-N	186.682	3.412	0	40	AGAB	
C=COC(=O)[C@@](C)(CC)CC(C)C	2032074	MYQUUCRFCCCNOW-NSHDSACASA-N	184.279	3.136	0	40	AGAB	
Sc1cc2cc(Cl)ccc2o1	10231846	JTYHCUFSAGRKSP-UHFFFAOYSA-N	184.647	3.375	0	40	AGAB	
Cc1ccsc1C(=O)C1CCC1	42728542	TWLRSPFUVPZLBZ-UHFFFAOYSA-N	180.272	3.039	0	40	AGAB	
C[C@H](O)[C@H](C)[C@@H](C)[C@@H](C)C(C)(C)C	113509942	XEFKRPWKRQTXDA-DBIOUOCHSA-N	186.339	3.322	0	40	AGAB	
COc1cc(C(F)F)ccc1Cl	213655876	NMQXFJYYOICDLI-UHFFFAOYSA-N	192.592	3.286	0	40	AGAB	
CC(C)n1ncc2c1C1CCC2CC1	575422153	ACOYJGSRWCLPJS-UHFFFAOYSA-N	190.290	3.219	0	40	AGAB	
CCC[C@H](C)C(=O)c1ccccc1	5785559	VXGJFMHAPUVWSB-JTQLQIEISA-N	176.259	3.306	0	40	AGAB	
C=C/C=C\Sc1ccccc1	17176335	GTABKNFMSKPTHS-OQFOIZHKSA-N	162.257	3.478	0	40	AGAB	
CC[C@@H](C)CNc1ccc(OC)cc1	20092859	WBMYUMHFCCNMPG-SNVBAGLBSA-N	193.290	3.153	0	40	AGAB	
Cc1cc(-c2cccc(Cl)c2)on1	39956218	BOIIXLVJOQZSPM-UHFFFAOYSA-N	193.633	3.303	0	40	AGAB	
c1ccc(CCC[C@@H]2CCCO2)cc1	1849897	PBXKRPSGIACPQF-CYBMUJFWSA-N	190.286	3.188	0	40	AGAB	endogenous,in-man
O=C(C1CCCCC1)C1CCCC1	37464226	ZBKYZKPNVAXWPZ-UHFFFAOYSA-N	180.291	3.326	0	40	AGAB	
C1=C(c2ccccc2)[C@@H]2CC[C@H]1C2	71782852	DCTWYHZXQCNXSL-CMPLNLGQSA-N	170.255	3.500	0	40	AGAB	
Oc1cccc2scc(Cl)c12	108297604	VAXCGYPTZOCKJA-UHFFFAOYSA-N	184.647	3.260	0	40	AGAB	
CC(C)CC(C)(C)Cl	2528221	DQOHPSPKVODKLV-UHFFFAOYSA-N	134.650	3.050	0	40	AGAB	
CCCCOc1ccc(Cl)cc1N	8730350	GPUKNLYKBYFQSP-UHFFFAOYSA-N	199.681	3.101	0	40	AGAB	
CCCCNc1cccc(F)c1	19920947	QNKWPYNHNNUWQL-UHFFFAOYSA-N	167.227	3.038	0	40	AGAB	
CC(=O)c1cccc(-c2ccco2)c1	2525632	ZKPXNIUNJHWVOB-UHFFFAOYSA-N	186.210	3.149	0	40	AGAB	
C/C=C\CCC(=O)c1ccccc1	5743259	KWNKUESVQADQHH-IHWYPQMZSA-N	174.243	3.226	0	40	AGAB	
Clc1ccc2[nH]cc(Cl)c2c1	34545919	KJKPDGGMFNIIKS-UHFFFAOYSA-N	186.041	3.475	0	40	AGAB	
CCCOc1ccc(C(F)F)cc1	198739352	SEYVONICDZXBML-UHFFFAOYSA-N	186.201	3.413	0	40	AGAB	
CCCCOc1c(N)cccc1Cl	8730284	JIVQJKQXZRVSKG-UHFFFAOYSA-N	199.681	3.101	0	40	AGAB	
NC1(c2ccccc2Cl)CCCC1	33487144	KGVQTPAKGZAJNO-UHFFFAOYSA-N	195.693	3.068	0	40	AGAB	
CC(=O)C[C@H]1CC[C@@H](C)C1(C)C	95627333	UEQZGOCRHKUAQT-PSASIEDQSA-N	168.280	3.038	0	40	AGAB	
CCCCC[C@H](N)c1ccccc1	2000475	AGKIPYDSTSIPBU-LBPRGKRZSA-N	177.291	3.267	0	40	AGAB	in-vitro
CC(C)(C)CC(=O)c1cccc(F)c1	2514150	BRTSCAGWCRJTSO-UHFFFAOYSA-N	194.249	3.445	0	40	AGAB	
CC(C)[C@H](C)N[C@H](C)c1ccccc1	19878420	ZMZIQRWISWNDFB-NWDGAFQWSA-N	191.318	3.382	0	40	AGAB	
Cc1nc(-c2ccccc2)c(C)s1	169444	MSTZWWAYEIGOJI-UHFFFAOYSA-N	189.283	3.427	0	40	AGAB	
CCC(CC)OC(=O)C(CC)CC	1570879	COGCETWSITXPIM-UHFFFAOYSA-N	186.295	3.154	0	40	AGAB	
CCCCCCNC1CCCCC1	2509147	SDGLZYZMEJGJDJ-UHFFFAOYSA-N	183.339	3.489	0	40	AGAB	
CC(C)N[C@H](C)c1cc(F)ccc1F	19880890	AXTPWMDRHUSTJO-MRVPVSSYSA-N	199.244	3.024	0	40	AGAB	
CCOc1ccc(S)cc1Cl	77274292	ITHKXTWAGCCKJP-UHFFFAOYSA-N	188.679	3.027	0	40	AGAB	
CCCCCC(=O)Nc1ccccc1	1576861	JBTCHCWUNMZNEO-UHFFFAOYSA-N	191.274	3.205	0	40	AGAB	
CC/C=C/CCOC(=O)CCCC	5819887	XPFTVTFOOTVHIA-FNORWQNLSA-N	184.279	3.076	0	40	AGAB	
CC[C@@H](C)NCCCc1ccccc1	20036460	NTMRYTQMJANQIH-GFCCVEGCSA-N	191.318	3.007	0	40	AGAB	
O=C1CC[C@@H](c2ccc(Cl)cc2)C1	32009093	ACPYGZVNDNYVPM-SECBINFHSA-N	194.661	3.177	0	40	AGAB	in-vitro
Cc1ccc2c(c1)[C@@H]1C=C[C@@H]2C1	100939269	OFLDLPDLWOSGIB-NXEZZACHSA-N	156.228	3.136	0	40	AGAB	
CCCN[C@@H](C)c1sccc1C	42730209	CTXSJDCGZOPVBO-VIFPVBQESA-N	183.320	3.117	0	40	AGAB	
CCC[C@@H](O)c1cc2ccccc2o1	62797334	NTQFSQTYZAKMAM-SNVBAGLBSA-N	190.242	3.266	0	40	AGAB	in-vitro
CCCC[C@H](OC)c1ccc(N)cc1	72220289	ITQBBUDFGWFDSE-LBPRGKRZSA-N	193.290	3.147	0	40	AGAB	
CCCC[C@](C)(O)c1ccccc1	1589688	HANZCFMKZJDWMT-LBPRGKRZSA-N	178.275	3.084	0	40	AGAB	
Cc1ccc(-c2ccccc2CN)cc1	5739608	NTGPVYQALBYBKK-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	
CCCC(=O)c1ccc(SC)cc1	58015748	UOSYZBKXUPJYPR-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
CSCc1c(F)cccc1Cl	95740317	BRRWQLFHAQOABB-UHFFFAOYSA-N	190.670	3.342	0	40	AGAB	
Cc1cc(C2CC2)ccc1F	204329619	JICWBGPHDTXKAB-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
CCNc1c(C)cc(C)cc1C	32006254	KWQGXEYMRLFLPW-UHFFFAOYSA-N	163.264	3.044	0	40	AGAB	
Fc1ccc2c(c1)CCCC=C2	71259674	ZJDIDTGMZKEGDI-UHFFFAOYSA-N	162.207	3.175	0	40	AGAB	
CSc1ccccc1SC(C)=O	95730989	XEKIRJNLWYLFPQ-UHFFFAOYSA-N	198.312	3.047	0	40	AGAB	
C1=C[C@H]2C=C[C@@H]3[C@H]1c1ccccc1[C@@H]32	104283189	SPYWZDSAIBRYMN-FRJFDASCSA-N	180.250	3.239	0	40	AGAB	
CCC[C@@H](C)Nc1ccc(OC)cc1	19964890	RJRVFFDCNPFSQE-SNVBAGLBSA-N	193.290	3.296	0	40	AGAB	
CC(C)(C)c1ccc2c(c1)C=CCO2	62702032	NSRPAEYWLJXGSD-UHFFFAOYSA-N	188.270	3.390	0	40	AGAB	
CCCCC[C@@H]1CCCCC1=O	5820909	UXJMXERXJQAWSP-SNVBAGLBSA-N	168.280	3.326	0	40	AGAB	
CC[C@@H](C)CN[C@H](C)c1ccccc1	20085318	VOWTWTNWYPEPNV-VXGBXAGGSA-N	191.318	3.383	0	40	AGAB	
CCC1=NC(C)(C)C[C@H]1C(C)C	31637299	MTVQAKBHXPFWSW-VIFPVBQESA-N	167.296	3.292	0	40	AGAB	
CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1[N+]#N	104092748	IIDDTVDKQFKZGB-XKSSXDPKSA-N	165.260	3.054	0	40	AGAB	
FC(F)c1cnc(-c2ccccc2)[nH]1	575629295	OUSDJHIRZJODOX-UHFFFAOYSA-N	194.184	3.014	0	40	AGAB	
Cc1nc2c([nH]c3ccccc32)s1	241928	MGZNOQWQKLREHO-UHFFFAOYSA-N	188.255	3.086	0	40	AGAB	
CC(C)C(=O)Cc1ccc(Cl)cc1	32009429	AMBVFARIMNOUMI-UHFFFAOYSA-N	196.677	3.108	0	40	AGAB	in-vitro
CCCCCCc1cccnc1	1675443	LWEQIZSFZFUWIE-UHFFFAOYSA-N	163.264	3.204	0	40	AGAB	endogenous,in-man
CCC[C@H]1CCC[C@H]1C	1765363	ADQJFBQXLAAVQA-BDAKNGLRSA-N	126.243	3.223	0	40	AGAB	
CC(=O)c1nc(C)c(C)c2ccccc12	225747868	UNPKLUQRVUAJKK-UHFFFAOYSA-N	199.253	3.054	0	40	AGAB	
COc1ccc(C(F)F)c(Cl)c1	238355720	LRUAKEAZLSSOIK-UHFFFAOYSA-N	192.592	3.286	0	40	AGAB	
Cc1ccc(N2[C@@H](C)CC[C@H]2C)cc1	18088337	OHIJQLBIZQGOKQ-TXEJJXNPSA-N	189.302	3.372	0	40	AGAB	
CC(C)CCNC1CCCCCC1	19911842	FNVAFQYYKGUOJU-UHFFFAOYSA-N	183.339	3.345	0	40	AGAB	
CCc1c([C@@H](C)N)oc2ccccc12	21949703	LMMKSIKDRVVLKF-MRVPVSSYSA-N	189.258	3.015	0	40	AGAB	in-vitro
CCC(O)(CC)c1cccc(C)c1C	53328346	PJWNPNIZJXNAPY-UHFFFAOYSA-N	192.302	3.311	0	40	AGAB	
Cc1cccc2c(F)cccc12	71256673	ZVYMGKTYHMXBPB-UHFFFAOYSA-N	160.191	3.287	0	40	AGAB	
Fc1cc(Cl)ccc1OC(F)F	95215404	CZWQOCXNJXSOTG-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
CC/C=C\C(F)(F)C(F)(F)F	137941442	OMAARJTUVXLDEL-ARJAWSKDSA-N	174.112	3.150	0	40	AGAB	
CCCC[C@H](C)C1CC1	1615326	IYZQDBIQGSJSEX-QMMMGPOBSA-N	126.243	3.223	0	40	AGAB	
Cc1cccc(NC2CCCC2)c1	19877060	SVXBISMQGDORIF-UHFFFAOYSA-N	175.275	3.350	0	40	AGAB	
CC[C@H](C)[C@H](C)NCc1ccccc1	20086613	QVYAZIIADKRQGY-RYUDHWBXSA-N	191.318	3.211	0	40	AGAB	
CCC[C@H]1CCc2ccccc2N1	38973397	RTQBHSJQNWVSGE-NSHDSACASA-N	175.275	3.213	0	40	AGAB	in-vitro
CC(C)=CC=C(Cl)Cl	56958911	YYOLVILSZOVWLS-UHFFFAOYSA-N	151.036	3.272	0	40	AGAB	
CC[C@@H](C)C(=O)c1cccc(C)c1	82561310	UOGKJMSXURFVSW-SNVBAGLBSA-N	176.259	3.224	0	40	AGAB	
Nc1cc(-c2ccc(F)cc2)cs1	104076051	BENBUDOJTHCONH-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
[NH][C@H](c1ccco1)C1CCCCC1	584577833	BABSJTOOTGQQGM-NSHDSACASA-N	178.255	3.184	0	40	AGAB	
C/C=C(/CC)c1ccccc1	2038045	WSZVSPSKVZOVQE-KMKOMSMNSA-N	146.233	3.500	0	40	AGAB	
C[C@H]1CC[C@H]2[C@@H](C1)C2(C)C	60194480	BWRHOYDPVJPXMF-XHNCKOQMSA-N	138.254	3.079	0	40	AGAB	in-vitro
CC[C@H](C)Nc1cc(F)ccc1C	19953759	QEAKAZZJLJAPQZ-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
Cc1cc(C)cc(C(F)F)c1	112731880	QUZHMAAWQDBXPR-UHFFFAOYSA-N	156.175	3.241	0	40	AGAB	
Cc1cccc2c(C(F)F)c[nH]c12	575628872	FCCJAEBFGWGOMG-UHFFFAOYSA-N	181.185	3.414	0	40	AGAB	
CC[C@@]1(O)C[C@@H](C(C)C)CC[C@@H]1C	3846057	FYXDEQMOXSLBQT-SDDRHHMPSA-N	184.323	3.220	0	40	AGAB	
CC[C@@H](C)CNc1ccc(F)cc1	20556441	HCFBSQODGSPJDN-SECBINFHSA-N	181.254	3.284	0	40	AGAB	
C[C@@H]1CC(=O)C[C@@H](c2ccccc2)C1	62719680	UXNQEKBXCVHUOD-JQWIXIFHSA-N	188.270	3.159	0	40	AGAB	in-vitro
CC1=C[C@H]2C[C@H]1[C@H]1C(C)=CC[C@H]21	100075510	NUAKIPFPYYHNLG-QCNOEVLYSA-N	160.260	3.165	0	40	AGAB	
CC/C=C(\C)c1ccccc1	2564050	PLPHXVSTHYOUJO-JXMROGBWSA-N	146.233	3.500	0	40	AGAB	
Cc1cc(Cl)ccc1OC(F)F	19770123	CIJOHDFSCNTPPE-UHFFFAOYSA-N	192.592	3.250	0	40	AGAB	
Cc1ccncc1NCc1ccccc1	70958194	ZYXBSOFMPDYZLE-UHFFFAOYSA-N	198.269	3.002	0	40	AGAB	
CCC[C@H](O)c1ccc(Cl)cc1C	95729242	UZGALSUYJIFPNI-NSHDSACASA-N	198.693	3.482	0	40	AGAB	
CC(=O)Sc1cc(C)c(C)cc1C	95730959	LVBPNRJRJGYIHN-UHFFFAOYSA-N	194.299	3.250	0	40	AGAB	
C/C=C/C=C\C(C)(C)C	98175107	GKQLEZIWGSTOGT-MDAAKZFYSA-N	124.227	3.165	0	40	AGAB	
CCCCCC[C@H](CC)CC(=O)O	2578882	KOWGPBWKHLXKDZ-JTQLQIEISA-N	186.295	3.458	0	40	AGAB	
CCC1(CC)CNc2ccccc21	34478943	VSAJILQTDDOIET-UHFFFAOYSA-N	175.275	3.170	0	40	AGAB	in-vitro
CCC[C@H](C)C(=O)c1cccc(F)c1	167779981	LUEUBWOSRVSOEO-VIFPVBQESA-N	194.249	3.445	0	40	AGAB	
CC(C)c1coc(C(F)(F)F)c1	575423867	SBLGGTVSWDSDHP-UHFFFAOYSA-N	178.153	3.422	0	40	AGAB	
CCCCOC(=O)CC1CCCCC1	1696882	UMFJXFOZUPARGN-UHFFFAOYSA-N	198.306	3.300	0	40	AGAB	
CCC[C@@H](C)Nc1ccccc1	19879644	HULIKQJHXKLBMI-SNVBAGLBSA-N	163.264	3.287	0	40	AGAB	in-vitro
C[C@@H]1CC(C)(C)c2ccccc2N1	39271547	IGZBTTJKEYOSEM-SECBINFHSA-N	175.275	3.168	0	40	AGAB	in-vitro
c1sc(C2CCC2)nc1C1CC1	95093896	DGLPQWPQXQJJMY-UHFFFAOYSA-N	179.288	3.288	0	40	AGAB	
C=Cc1c(C)nn(-c2ccccc2)c1C	499654	ILDQEQZYQPNHLX-UHFFFAOYSA-N	198.269	3.132	0	40	AGAB	
FC(F)Oc1ccc2ccccc2c1	1443208	PHRDBYLNQKVKBB-UHFFFAOYSA-N	194.180	3.441	0	40	AGAB	
Cc1cc(=S)n(C)c2ccccc12	1700589	HWIMUPKTIXMNEZ-UHFFFAOYSA-N	189.283	3.216	0	40	AGAB	
C/C=C\CCCCCCCC(=O)O	4744151	QDRSJFZQMOOSAF-IHWYPQMZSA-N	184.279	3.378	0	40	AGAB	in-vitro
CC(C)CN[C@H](C)c1ccccc1F	19883065	DELBFUKAYZWSCM-SNVBAGLBSA-N	195.281	3.132	0	40	AGAB	
CC[C@@H](C)Nc1ccccc1C	19965107	JJZPBBNEMGOLAZ-SNVBAGLBSA-N	163.264	3.205	0	40	AGAB	
c1c[nH]c(C2CCCCC2)c1	39201582	KEQPTZKCHCNYER-UHFFFAOYSA-N	149.237	3.062	0	40	AGAB	
CCC[C@](C)(O)c1ccc(F)c(C)c1	86336422	GZLMUGSWMQQKBW-LBPRGKRZSA-N	196.265	3.142	0	40	AGAB	
Cc1cccc2c1[C@@H](C)CCC2	95891344	KVNZVXVZQFTXNA-JTQLQIEISA-N	160.260	3.435	0	40	AGAB	
C1=C[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2CC1	104146305	OPOFYMSEXICFOW-FIQHERPVSA-N	160.260	3.165	0	40	AGAB	
C[C@H]1CC(=O)c2ccccc2[C@H]1C	1687123	FKYUFNAINXVQNS-IUCAKERBSA-N	174.243	3.013	0	40	AGAB	
CC1(C)CCC[C@H](c2ccccc2)N1	70450768	FPJBEPGFVJVYFF-GFCCVEGCSA-N	189.302	3.280	0	40	AGAB	
CC(C)(C)c1ccc([C@@H]2CCN2)cc1	72228433	KNBGKSZKUSJNFM-LBPRGKRZSA-N	189.302	3.019	0	40	AGAB	
C1=CC[C@H]2[C@H](C1)[C@H]1C=C[C@@H]2CC1	104115397	JBZGMBNSTMAOTH-WRWGMCAJSA-N	160.260	3.165	0	40	AGAB	
CC(=O)OCC(CCC(C)C)=C(C)C	1635619	BKMLPORNNFVXMA-UHFFFAOYSA-N	198.306	3.322	0	40	AGAB	
C[C@H]1[C@H]2CC[C@H](C2)C1(C)C	2528265	XETQTCAMTVHYPO-XHNCKOQMSA-N	138.254	3.079	0	40	AGAB	
CCC1C2CC3CC(C2)CC1C3	2558884	LIAWCKFOFPPVGF-UHFFFAOYSA-N	164.292	3.469	0	40	AGAB	
CCCN[C@@H](C)c1cc(F)ccc1F	19505206	LBIGIIPELINLEI-QMMMGPOBSA-N	199.244	3.025	0	40	AGAB	
Cc1ccccc1[C@@H](C)NCC(C)C	19883150	ITXYTLKSDOKGEB-GFCCVEGCSA-N	191.318	3.302	0	40	AGAB	in-vitro
CCOC(=N)c1cccc2ccccc12	37928146	CNMSNQSPVRKIFP-UHFFFAOYSA-N	199.253	3.202	0	40	AGAB	
Fc1ccc2cc(F)ccc2c1	71256708	IBDPHEOBZWYQSC-UHFFFAOYSA-N	164.154	3.118	0	40	AGAB	
CC1(C)/C(=C/F)[C@H]2CC[C@@H]1C2	98175121	SBJDLGHVDNFUQR-HNEQRXQUSA-N	154.228	3.296	0	40	AGAB	
Cc1c(Cl)cc(Cl)cc1C=O	147205104	MYFIFWHYSXQMFS-UHFFFAOYSA-N	189.041	3.114	0	40	AGAB	
CCN(CC)CSc1ccccc1	1688772	DXUICAWUODVBBQ-UHFFFAOYSA-N	195.331	3.078	0	40	AGAB	
Fc1ccc(CCC(F)(F)F)cc1	66329360	PVMWDUDSMZXNGK-UHFFFAOYSA-N	192.155	3.321	0	40	AGAB	
CC[C@](C)(O)c1ccccc1SC	95739062	FDNQYWMEIJFMOO-NSHDSACASA-N	196.315	3.026	0	40	AGAB	
CCc1cccc(C(=O)C(C)C)c1	95739856	CPMHTAKDANCFQU-UHFFFAOYSA-N	176.259	3.088	0	40	AGAB	
Cc1ccc(C(C)(C)C)c(O)c1F	95942537	PSUMWEOGUPTPMD-UHFFFAOYSA-N	182.238	3.137	0	40	AGAB	in-vitro
CCC(CC)C(=O)OC1CCCCC1	1570895	WFLWYWYOPAPQIT-UHFFFAOYSA-N	198.306	3.299	0	40	AGAB	
O=C1c2ccccc2[C@H]2CCCC[C@H]12	32222877	MOLIPKPQUNOLPS-PWSUYJOCSA-N	186.254	3.157	0	40	AGAB	
Cc1cccc(C(=O)CC(C)C)c1	36179696	BSJKBNIBKYOWTM-UHFFFAOYSA-N	176.259	3.224	0	40	AGAB	
Fc1ccc(Cl)cc1OC(F)F	95215515	PUFIYSDYTPNMHE-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
Cc1ccc([C@@H](C)NC(C)C)cc1C	19881005	IIVHQMIWCRVJOH-GFCCVEGCSA-N	191.318	3.362	0	40	AGAB	
Cc1ccc(C(=O)CC(C)C)cc1	32006912	VUUNMVVLFFPBKY-UHFFFAOYSA-N	176.259	3.224	0	40	AGAB	
CN[C@@H](c1ccc(Cl)cc1)C1CC1	35117221	ZPZKIRQORLADPV-LLVKDONJSA-N	195.693	3.011	0	40	AGAB	in-vitro
CCCC(=O)c1ccc(C)cc1F	107767388	HDNDUSCILHOVQS-UHFFFAOYSA-N	180.222	3.117	0	40	AGAB	
Cc1cc(F)ccc1C1CC1	1250032309	JXHBWMVOMUVWPG-UHFFFAOYSA-N	150.196	3.012	0	40	AGAB	
Cc1cc(Cl)c(C(C)C)cc1O	155367	AFFXNOIULZQAML-UHFFFAOYSA-N	184.666	3.477	0	40	AGAB	in-vitro
C[C@H]1C(=O)CC[C@@]2(C)CCCC[C@@H]12	1715910	QRVYMYQHRABGQW-JFGNBEQYSA-N	180.291	3.182	0	40	AGAB	
CCCN[C@H]1CCCc2ccccc21	19809460	ZCMVISDWWMVJDW-ZDUSSCGKSA-N	189.302	3.064	0	40	AGAB	
C=Cc1ccc(OC(F)(F)F)cc1	34140366	ILXXIIUTXCYKGN-UHFFFAOYSA-N	188.148	3.228	0	40	AGAB	in-vitro
Cc1cc(Nc2ccccc2)ccc1N	35277868	SEPAAUHJOLVDDT-UHFFFAOYSA-N	198.269	3.321	0	40	AGAB	
Nc1ccc(F)c(-c2ccccc2)c1	38212663	KGHJSTHVTOSNLM-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	
Fc1cccc(Cl)c1OC(F)F	84845387	INHVSFGPYWTLQL-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	
Cc1c(F)cccc1C(F)F	112731894	GOWTZNXZPUTPGU-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	
CC(=O)Cc1ccc(C(C)(C)C)cc1	11803490	HSNJERRVXUNQLS-UHFFFAOYSA-N	190.286	3.116	0	40	AGAB	
Cc1cc(Cl)ccc1N1CCCC1	22121925	HGLIOVOBMGZCNK-UHFFFAOYSA-N	195.693	3.249	0	40	AGAB	
CCCC[C@H](CCC)C(=O)OCC	43503652	LZLCNYLUGBHBQW-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
Cc1cc(F)ccc1C(F)F	112731899	SCGPAMKCMYZQAQ-UHFFFAOYSA-N	160.138	3.072	0	40	AGAB	
CC(C)CN1CCCc2ccccc21	1390487	LICPQOXYRILTPY-UHFFFAOYSA-N	189.302	3.095	0	40	AGAB	
CCC1(Cl)CCCCC1	2170637	UHVWECHVTHLPMP-UHFFFAOYSA-N	146.661	3.338	0	40	AGAB	
c1cc2c(s1)Cc1ccsc1-2	6119205	XTKJDHXAWHORLK-UHFFFAOYSA-N	178.281	3.381	0	40	AGAB	
CCC(CC)Nc1ccccc1OC	19901898	WOMCATTZPIPFJG-UHFFFAOYSA-N	193.290	3.296	0	40	AGAB	
CCC[C@H](C)Nc1ccc(OC)cc1	19964891	RJRVFFDCNPFSQE-JTQLQIEISA-N	193.290	3.296	0	40	AGAB	
CC[C@H](C)[C@@H](C)Nc1cccnc1C	85726656	RTMAEUYBAGADJN-VHSXEESVSA-N	192.306	3.237	0	40	AGAB	
CSc1ccc(Cl)nc1Cl	90413666	WXOZAZGZRHPTAT-UHFFFAOYSA-N	194.086	3.110	0	40	AGAB	
C1=CCC(COCc2ccccc2)C1	90613507	CVQDSKFYLXCKKU-UHFFFAOYSA-N	188.270	3.169	0	40	AGAB	
CC[C@H](O)Cc1cccc(C(C)C)c1	96543524	RZEFWEMAIIUVSI-ZDUSSCGKSA-N	192.302	3.123	0	40	AGAB	
C/C=C/c1ccc(Br)cc1	98095709	KZNLLGVHMGYUAX-NSCUHMNNSA-N	197.075	3.482	0	40	AGAB	in-vitro
CCC(C)(C)OC(=O)c1ccccc1	1684738	VAQNNXXADMWCTA-UHFFFAOYSA-N	192.258	3.032	0	40	AGAB	
CC[C@H](C)[C@H](C)NC1CCCCC1	20085379	JEZQTLPBYNVMPT-QWRGUYRKSA-N	183.339	3.343	0	40	AGAB	
Cc1ccc(NC(C)C)c(Cl)c1	20359187	WKYHSVGIBOXGOM-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
Clc1ccc2ccoc2c1	39136354	BKBDOWJPNZYBSO-UHFFFAOYSA-N	152.580	3.086	0	40	AGAB	
Cc1cccc(-c2nccs2)c1	41199251	ZYAYLXRHPOSSRA-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CC[C@@H](C)c1cc(C=O)ccc1OC	42784100	ICBNYMVJDIRCDW-SECBINFHSA-N	192.258	3.021	0	40	AGAB	
CCCN[C@H](CC)c1ccccc1F	52898050	DCKGWZQNLYXFAP-GFCCVEGCSA-N	195.281	3.276	0	40	AGAB	
CCC1CCC([C@H](CC)C(=O)O)CC1	86338741	YPLIGJDAVFIULS-ILDUYXDCSA-N	198.306	3.314	0	40	AGAB	
Fc1cc(OC(F)F)ccc1Cl	95215461	RKPZABLOAPYQPY-UHFFFAOYSA-N	196.555	3.081	0	40	AGAB	in-vitro
CC(C)CCCC[C@H]1CCCCN1	575424313	YTANLFVZVVMUJY-LBPRGKRZSA-N	183.339	3.345	0	40	AGAB	
C1CCC(C2CCCC2)C1	1670986	MAWOHFOSAIXURX-UHFFFAOYSA-N	138.254	3.367	0	40	AGAB	in-vitro
CC[C@@H](C)NCc1ccc(C)c(C)c1	35042927	VZXUIYSYHQPOJL-GFCCVEGCSA-N	191.318	3.192	0	40	AGAB	
CC(C)c1ccccc1[C@H]1CCCN1	72201586	BOHFZXYLEIZSCX-CYBMUJFWSA-N	189.302	3.235	0	40	AGAB	
FC(F)c1cnc(Cl)cc1Cl	96179458	TXSNCUKWHZYAGD-UHFFFAOYSA-N	197.999	3.326	0	40	AGAB	
O=C1c2ccsc2-c2ccsc21	139367153	VUUXCWRQCJTDHO-UHFFFAOYSA-N	192.264	3.021	0	40	AGAB	
CCCCCCC(=O)C(F)(F)F	1675551	DPXNESFWZZBKJM-UHFFFAOYSA-N	182.185	3.088	0	40	AGAB	
CCCCCC[C@H](C)C(C)=O	2564111	BMLJPODSPMQJKF-VIFPVBQESA-N	156.269	3.182	0	40	AGAB	
CC(C)CCCCC[C@H]1C=CC(=O)O1	14591977	MVMDDTZDLWMWNW-NSHDSACASA-N	196.290	3.075	0	40	AGAB	
CCCCNCc1ccc(F)cc1C	50569044	XIBXLORXSNQJDO-UHFFFAOYSA-N	195.281	3.024	0	40	AGAB	
CC[C@H]1CC[C@@H](C)CC1	100251019	CYISMTMRBPPERU-KYZUINATSA-N	126.243	3.223	0	40	AGAB	
CC(C)c1nc(-c2ccccc2)c[nH]1	116875919	ZVUVADUUPRZJRF-UHFFFAOYSA-N	186.258	3.200	0	40	AGAB	
Cc1ccc([C@@H](C)NCC(C)C)cc1	19883007	NMYWDRPHUCYOLW-GFCCVEGCSA-N	191.318	3.302	0	40	AGAB	
CCCNCC[C@H](C)c1ccccc1	43532488	XDUMASWFKJZYGY-LBPRGKRZSA-N	191.318	3.180	0	40	AGAB	
C1=C[C@@H]2C=C[C@@H]3[C@H]1c1ccccc1[C@H]23	71785570	SPYWZDSAIBRYMN-IMJCEVDSSA-N	180.250	3.239	0	40	AGAB	
CCOc1ccc2ccccc2c1F	79006388	MHAIHBMMDYRLLA-UHFFFAOYSA-N	190.217	3.378	0	40	AGAB	
CNC1(c2ccccc2)CCCCC1	1627062	TVXWSRNLIRYOFR-UHFFFAOYSA-N	189.302	3.065	0	40	AGAB	
CCCN[C@@H](C)c1ccccc1Cl	19807381	YSKIAPOYZNYIMV-VIFPVBQESA-N	197.709	3.401	0	40	AGAB	
CCC[C@@H](C)C(=O)c1cccs1	36942481	FMECMSWIDMWXDK-MRVPVSSYSA-N	182.288	3.367	0	40	AGAB	
CC/C=C(/C)CCC	79166075	KKVVJQGDNYIIMN-VURMDHGXSA-N	112.216	3.143	0	40	AGAB	
C[C@@H]1O[C@@]2(CS1)C[C]1CCC2CC1	1560407461	FWLYBHBHQAQFHA-LDYMZIIASA-N	197.323	3.003	0	40	AGAB	
CC(C)=CCC[C@]1(C)OCC[C@H](C)O1	1677955	CUALKFUPFIXKCZ-NWDGAFQWSA-N	198.306	3.274	0	40	AGAB	
C[C@H](NC1CCCC1)c1ccccc1	2509232	QAWCRVLOFPHFRM-NSHDSACASA-N	189.302	3.280	0	40	AGAB	in-vitro
Clc1cccc2occc12	38391947	UNIRGDBCGVDPQU-UHFFFAOYSA-N	152.580	3.086	0	40	AGAB	
N[C@@H]1[C@@H]2CCC[C@@H]1C1=C(CCCC1)C2	100740166	RNIDTNZHNRWZFL-RAIGVLPGSA-N	191.318	3.004	0	40	AGAB	
Cc1ccc(Cl)c2c1N[C@@H](C)CC2	108305803	LCAQLRKAWKOTDI-QMMMGPOBSA-N	195.693	3.395	0	40	AGAB	
CCCC/C=C/Br	1729035	FBUZNPORDKVYFD-AATRIKPKSA-N	163.058	3.085	0	40	AGAB	
Cc1ccc(C(=O)C(C)C)cc1C	11631528	JSRDAGUHPKABEV-UHFFFAOYSA-N	176.259	3.142	0	40	AGAB	
N[C@H]1CCC[C@@H](c2ccccc2)CC1	77986966	NVBYQZRSPAYDIS-OLZOCXBDSA-N	189.302	3.062	0	40	AGAB	
Cc1cc2c(cc1Cl)N[C@H](C)CC2	82029970	GTTBSKSOHRGXRD-MRVPVSSYSA-N	195.693	3.395	0	40	AGAB	
Cc1ccc(C(F)(F)F)nc1Cl	87493251	DRJRPUZFEGEAAT-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	in-vitro
CCSc1ccc(F)cc1C	95729785	OJDFDHQUTIRKAT-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
c1sc(CC2CCC2)nc1C1CC1	252494503	NXNQAEXBLZPQOW-UHFFFAOYSA-N	193.315	3.363	0	40	AGAB	
CC(C)=C(C)c1cccc(C(=O)O)c1	60309235	ZIYWBEWMBVLFEP-UHFFFAOYSA-N	190.242	3.198	0	40	AGAB	
O=C(O)C1CCC2(CCCCC2)CC1	1748918	IMZALJRIJNIAON-UHFFFAOYSA-N	196.290	3.212	0	40	AGAB	
CCCCCCC(=O)c1ccccn1	2077789	RDLKKRWBZLFOAU-UHFFFAOYSA-N	191.274	3.235	0	40	AGAB	biogenic
N[C@@H](CC1CCCC1)c1ccccc1	19415361	OXMIGFICANIVEU-ZDUSSCGKSA-N	189.302	3.267	0	40	AGAB	in-vitro
C[C@@H](c1ccccc1)N1C[C@@H]2C=C[C@H]1C2	38220980	ZFTGYVZYKWHOPY-SCRDCRAPSA-N	199.297	3.008	0	40	AGAB	
N[C@H]1CCCC[C@@H]1CC1CCCC1	42401719	VGKVSISPFMJALL-NEPJUHHUSA-N	181.323	3.084	0	40	AGAB	in-vitro
CCOc1ccc(SC)c(C)c1	95739523	YQZDTWNTEMNIRM-UHFFFAOYSA-N	182.288	3.116	0	40	AGAB	
C1CCC(N2OC23CCCCC3)CC1	1704334	GQLKCHUKSSPDQB-UHFFFAOYSA-N	195.306	3.227	0	40	AGAB	
CC(=O)c1csc(Cl)c1Cl	34291562	NRBOGORUAFNTIF-UHFFFAOYSA-N	195.070	3.258	0	40	AGAB	
CC[C@@](C)(O)c1ccc(C(C)C)cc1	55241231	JSEZICGZZUTJDS-CYBMUJFWSA-N	192.302	3.428	0	40	AGAB	
Cc1cc(C)cc([C@@H]2CCCC2=O)c1	60710721	SSCFSWPCUPNIJY-LBPRGKRZSA-N	188.270	3.140	0	40	AGAB	in-vitro
CC1(C)[C@@H]2CC[C@]1(C)C1=C2CN=N1	102448201	RUGMZFPDGUWWIA-LDYMZIIASA-N	176.263	3.162	0	40	AGAB	
CC1=CCCN(C)[C@@H]1c1ccccc1	1577768	SVLJEYZSHGHQPC-ZDUSSCGKSA-N	187.286	3.010	0	40	AGAB	
CSc1ccc2sc(C)nc2c1	2565676	DKCBZKUWJRXHQW-UHFFFAOYSA-N	195.312	3.327	0	40	AGAB	
CCCNCc1cccc2ccccc12	17744297	OAWDITXABOUZMW-UHFFFAOYSA-N	199.297	3.339	0	40	AGAB	
Cc1ccc([C@@H](C)N[C@H](C)C(C)C)o1	20523171	BMWJDPGSSCBGDH-GHMZBOCLSA-N	195.306	3.283	0	40	AGAB	
FC(F)c1ccc(Cl)s1	575629521	ZMNIWEKRQZTCLZ-UHFFFAOYSA-N	168.595	3.339	0	40	AGAB	
Oc1cccc2c1C1CCC2CC1	39218340	GRCBPHUNBYTWRP-UHFFFAOYSA-N	174.243	3.147	0	40	AGAB	
CCCCC[C@H](C)CC(=O)OCC	43503618	IGCNELIAMCFGGN-JTQLQIEISA-N	186.295	3.156	0	40	AGAB	
CC1=CC=C(C)[C@@H]2CCC[C@H]12	201632903	FCJODMZQHXZXAN-PHIMTYICSA-N	148.249	3.309	0	40	AGAB	
N[C@H]1CCCC[C@H]1CC1CCCC1	42401716	VGKVSISPFMJALL-RYUDHWBXSA-N	181.323	3.084	0	40	AGAB	in-vitro
CCOC(=O)CCC1CCCCCC1	43503397	YWNMKCNTLWWHEO-UHFFFAOYSA-N	198.306	3.300	0	40	AGAB	
CCCc1cccc(CCC)c1O	1689818	NAILKKRDWBJCNH-UHFFFAOYSA-N	178.275	3.297	0	40	AGAB	
CCCCCc1ccc(O)c(F)c1	34465110	KSUDMDCPWIYYNA-UHFFFAOYSA-N	182.238	3.264	0	40	AGAB	
CO[C@H](c1ccc(S)cc1)C(C)C	72220233	DJNYATLSEYKTOR-NSHDSACASA-N	196.315	3.319	0	40	AGAB	
CCOC(=O)/C=C(\C)CCCC(C)C	146041901	ZUEFKHXRQLTKCX-PKNBQFBNSA-N	198.306	3.322	0	40	AGAB	
CC(C)(C)c1cc(Cl)ccc1N	32139821	STWRRIVJDPYRLH-UHFFFAOYSA-N	183.682	3.220	0	40	AGAB	in-vitro
Nc1ccc(-c2ccccc2)c(F)c1	47207222	VCHBPECPEWKVHH-UHFFFAOYSA-N	187.217	3.075	0	40	AGAB	
O=Cc1cccc2cccc(Cl)c12	71256847	WTTGSZPNHAFKSN-UHFFFAOYSA-N	190.629	3.306	0	40	AGAB	
CC(C)(N)CC(C)(C)c1ccccc1	75580404	DEUVNZSGVYBCGE-UHFFFAOYSA-N	191.318	3.092	0	40	AGAB	
N[C@@H]1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	102899578	RNIDTNZHNRWZFL-WCFLWFBJSA-N	191.318	3.004	0	40	AGAB	
CCCC[C@](C)(O)CC(C)(C)C	1587705	VVIJBRRLPBEDNH-NSHDSACASA-N	172.312	3.364	0	40	AGAB	
Clc1ncc(-c2ccccc2)s1	21982994	UNVPEJONCUTPSB-UHFFFAOYSA-N	195.674	3.464	0	40	AGAB	in-vitro
CCc1ccccc1C(O)(CC)CC	95739388	VLAWWIRRSPVBJK-UHFFFAOYSA-N	192.302	3.257	0	40	AGAB	
C1=CC/C(=C/N2CCCCC2)CC1	104510497	GZEDWXBOYJVWHU-QXMHVHEDSA-N	177.291	3.096	0	40	AGAB	
Cc1ccnc(Nc2ccccc2C)c1	228966725	DNAMKJUDLZEWDV-UHFFFAOYSA-N	198.269	3.442	0	40	AGAB	
Cc1nc(-c2ccccc2)sc1C	37633926	PVWPTIHMZICPQL-UHFFFAOYSA-N	189.283	3.427	0	40	AGAB	
Cc1cccc(C2CCC(=O)CC2)c1	60237162	QMQMFUKUEXEZSI-UHFFFAOYSA-N	188.270	3.222	0	40	AGAB	
Cc1ccc(C(C)(F)F)cc1C	72265638	SVLMKTVZLOGGGP-UHFFFAOYSA-N	170.202	3.415	0	40	AGAB	
Cc1cc(C)c(C(=O)C(C)C)c(C)c1	1687579	SAEXDBIYAUHTAA-UHFFFAOYSA-N	190.286	3.451	0	40	AGAB	
CC(C)C[C@H]1C[C@@H](O)C[C@H](C(C)C)C1	3881991	MCWJUBQOTUYWAC-JHJVBQTASA-N	198.350	3.466	0	40	AGAB	
COC/C=C(/C)CCC=C(C)C	15120481	AVJMJMPVWWWELJ-FLIBITNWSA-N	168.280	3.326	0	40	AGAB	
CCCCCC(=O)c1ccccc1O	19075462	BDIVCONTXJLUSZ-UHFFFAOYSA-N	192.258	3.155	0	40	AGAB	
CC[C@@H](C)Nc1cc(C)ccc1OC	19914556	DSAUYZLUZFROEL-SNVBAGLBSA-N	193.290	3.214	0	40	AGAB	
CCCN[C@@H](c1ccccc1)C(C)C	34115958	IRFAYWANRDSOEU-CYBMUJFWSA-N	191.318	3.383	0	40	AGAB	
CCC(F)(F)c1ccc(F)c(F)c1	66330578	NPNATBKCOMMLGC-UHFFFAOYSA-N	192.155	3.467	0	40	AGAB	
c1ccc2c(c1)[C@@H]1CSC[C@@H]2C1	101037214	BIELFGPHUPYFDJ-IUCAKERBSA-N	176.284	3.004	0	40	AGAB	
CCCCCNCc1ccc(F)cc1	4204892	XVCVNVRAIYQXBP-UHFFFAOYSA-N	195.281	3.106	0	40	AGAB	in-vitro
C=Cc1ccc([C@H]2C[C@H]2C)o1	62712708	LMLGPINTVUAKHH-APPZFPTMSA-N	148.205	3.046	0	40	AGAB	
CC(C)=C/C=C/C=C(C)C	115713084	UBFBTMRIJJRZOA-AATRIKPKSA-N	136.238	3.475	0	40	AGAB	
CCCC(=O)Nc1ccc(Cl)cc1	383470	KINKZCOYBAAOBR-UHFFFAOYSA-N	197.665	3.079	0	40	AGAB	
Cc1ccccc1N[C@H](C)C(C)C	19965020	QQRPWTQVJGSRIE-LLVKDONJSA-N	177.291	3.451	0	40	AGAB	
CC(C)N[C@@H](C)c1ccc(F)cc1F	19880823	YHISYOBHGSQUQS-QMMMGPOBSA-N	199.244	3.024	0	40	AGAB	
CCCCSc1ccccc1C=O	34100003	LTJCCJIOKZLBAH-UHFFFAOYSA-N	194.299	3.391	0	40	AGAB	
Cc1ccc(F)c2c(=S)cc[nH]c12	64874862	JDMDNVAEHSBVBD-UHFFFAOYSA-N	193.246	3.345	0	40	AGAB	
CCC[C@@H](C)C(=O)OC(CC)CC	1768480	WZWDAEXFRFUZEW-SECBINFHSA-N	186.295	3.154	0	40	AGAB	
CCC(=O)c1cc(F)cc(Cl)c1	2527759	ACOVATHOZRDABU-UHFFFAOYSA-N	186.613	3.072	0	40	AGAB	
Fc1ccc(NC2CCCC2)cc1	19941993	RPEBOBYTZXVRIK-UHFFFAOYSA-N	179.238	3.180	0	40	AGAB	in-vitro
CC1=Nc2cccc3cccc1c23	22005425	JNLAQIIRQDATHG-UHFFFAOYSA-N	167.211	3.294	0	40	AGAB	
CC[C@H](N)c1ccc(C(C)(C)C)cc1	4298909	BMEFZEYKCJPZCH-LBPRGKRZSA-N	191.318	3.394	0	40	AGAB	
O=N[C@@H]1CC=CC[C@H]1c1ccccc1	4683484	YOCYAHGRFLIBAA-NWDGAFQWSA-N	187.242	3.255	0	40	AGAB	
N=C/C=C/c1ccc(Cl)cc1	5861668	MKIMQVKHYSFYJX-YRQZUTJYSA-N	165.623	3.003	0	40	AGAB	
CC(C)[C@H](C)NC1CCCCCC1	20122631	OUPMAADIOUMJMY-NSHDSACASA-N	183.339	3.343	0	40	AGAB	
CC[C@H]1CCc2ccccc2C1	77869917	JUANVGODPSRCGD-JTQLQIEISA-N	160.260	3.202	0	40	AGAB	
CCc1cccc([C@](C)(O)C(C)C)c1	93097639	WKXJBUNYWKZPAP-CYBMUJFWSA-N	192.302	3.113	0	40	AGAB	
[C-]#[N+]c1ccccc1C(C)C	100224695	AHNXEGHFRCCMIF-UHFFFAOYSA-N	145.205	3.361	0	40	AGAB	
CC[C@H](C)C(=O)c1ccc(C)cc1F	229250210	FVIHMWCEPQWIIK-VIFPVBQESA-N	194.249	3.363	0	40	AGAB	
CCCCc1ccc(C)c(O)c1	1569014	CUYLNCWYFSSEQG-UHFFFAOYSA-N	164.248	3.043	0	40	AGAB	
ClC12CCC(Cl)(CC1)CC2	1721667	OAGIKCZVYNHNCJ-UHFFFAOYSA-N	179.090	3.309	0	40	AGAB	
CC[C@H](SC)C(=O)c1ccccc1	1869932	DNTIOSKYOIIKGM-JTQLQIEISA-N	194.299	3.011	0	40	AGAB	
N[C@@H]1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2	4863117	RNIDTNZHNRWZFL-CYZMBNFOSA-N	191.318	3.004	0	40	AGAB	
CC[C@H](C)CNc1ccccc1C	20023801	AFVHUYGFOGFTAY-JTQLQIEISA-N	177.291	3.453	0	40	AGAB	
CCC[C@@H](O)c1ccc(Cl)cc1C	95729243	UZGALSUYJIFPNI-LLVKDONJSA-N	198.693	3.482	0	40	AGAB	
Cc1ccc(-c2cccc(CN)c2)cc1	5739598	YAMMJEDDXWALLN-UHFFFAOYSA-N	197.281	3.121	0	40	AGAB	in-vitro
CCCOc1ccccc1NC(C)C	35036968	JAJJSWLCVJNMOF-UHFFFAOYSA-N	193.290	3.296	0	40	AGAB	
Cc1ccccc1[C@H]1CCCC[C@H]1O	1697029	FTDCRHPZMQFMID-CHWSQXEVSA-N	190.286	3.014	0	40	AGAB	
Cc1cc(Br)c(C)s1	32297516	UODXWHPNUCOZEZ-UHFFFAOYSA-N	191.093	3.127	0	40	AGAB	in-vitro
CC(C)Nc1ccc(Cl)cc1F	35022666	TYWVKNRTSXSSDC-UHFFFAOYSA-N	187.645	3.299	0	40	AGAB	
CCCc1ccc([C@@H](O)CCC)cc1	36156806	GULNUIVHBYSTNR-ZDUSSCGKSA-N	192.302	3.473	0	40	AGAB	
Cc1ccnc([C@H]2C=CCCC2)c1	45028376	AOAGBWFKRQVCIR-NSHDSACASA-N	173.259	3.214	0	40	AGAB	
CC[C@](C)(O)c1ccc(Cl)s1	86336354	FEKKDCGUZXJABQ-QMMMGPOBSA-N	190.695	3.019	0	40	AGAB	
CC(=O)C[C@@H](C)C1CCC(C)CC1	1656084	SMIDOVXFGAGTTO-SQLBVSGCSA-N	182.307	3.428	0	40	AGAB	
CCC(=O)OC1CCC(C(C)C)CC1	1656085	FFEOEKMMMQFWBO-UHFFFAOYSA-N	198.306	3.154	0	40	AGAB	
C=CC=C1CCCCC1	2564219	OZHPVKGWTMAESF-UHFFFAOYSA-N	122.211	3.063	0	40	AGAB	
CC(C)c1ccc([C@H](N)C(C)C)cc1	4206614	QRCHQGBLIXDUTD-CYBMUJFWSA-N	191.318	3.466	0	40	AGAB	in-vitro
Cc1cc(-c2ccc(Cl)s2)n[nH]1	8579026	GPJDVJRMHQFPBL-UHFFFAOYSA-N	198.678	3.100	0	40	AGAB	
CCCCN[C@@H]1CCc2ccccc21	19907015	GCIIQHJDAYRIHA-CYBMUJFWSA-N	189.302	3.064	0	40	AGAB	
Nc1ccsc1-c1ccc(F)cc1	82388252	QQMMRLYVFZKWIZ-UHFFFAOYSA-N	193.246	3.136	0	40	AGAB	
CC/C=C\CCOC(=O)/C(C)=C/CC	83310088	RTISFZCHFHFOOK-SXWITGCCSA-N	196.290	3.242	0	40	AGAB	
C[C@H](O)[C@H](C)[C@H](C)[C@@H](C)C(C)(C)C	251084372	XEFKRPWKRQTXDA-ZDCRXTMVSA-N	186.339	3.322	0	40	AGAB	
CC[C@@H](C)[C@H](C)NCc1ccccc1	20086611	QVYAZIIADKRQGY-NEPJUHHUSA-N	191.318	3.211	0	40	AGAB	
CC(C)Nc1ccc(F)c(Cl)c1	26516320	ZSBSKYVOLBOTAU-UHFFFAOYSA-N	187.645	3.299	0	40	AGAB	
CCC(O)(CC)c1ccc(F)cc1C	55191939	RSVNUFIBTDKNAF-UHFFFAOYSA-N	196.265	3.142	0	40	AGAB	
Cc1ccc2scc(C=O)c2c1	82320915	CICXVKAEDHCPKJ-UHFFFAOYSA-N	176.240	3.022	0	40	AGAB	
CCSc1ccc(F)c(C)c1	95729672	CEUTYLSSSDQQGI-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
Cc1ccc(C(=O)C2CCC2)c(F)c1	122169886	MXYKSZRVDNAIMM-UHFFFAOYSA-N	192.233	3.117	0	40	AGAB	
Oc1cc(Cl)ccc1C(F)(F)F	34768509	GUUHTCHBMKBRDT-UHFFFAOYSA-N	196.555	3.064	0	40	AGAB	in-vitro
Cc1cc(F)cc2c(=S)cc[nH]c12	64874783	CSJLINYSVBMDEH-UHFFFAOYSA-N	193.246	3.345	0	40	AGAB	
CC[C@H]1CC[C@H](C)CC1	100251193	CYISMTMRBPPERU-DTORHVGOSA-N	126.243	3.223	0	40	AGAB	
CCc1ccc2nccc(Cl)c2c1	32099450	VJTORLKSKVWEGQ-UHFFFAOYSA-N	191.661	3.451	0	40	AGAB	in-vitro
CC(=O)c1oc2ccc(C)cc2c1C	34751474	WUJLHEYDSHCIIR-UHFFFAOYSA-N	188.226	3.252	0	40	AGAB	
OCc1ccc(C2CCCCC2)cc1	41205088	SMHACOFUYOUOBL-UHFFFAOYSA-N	190.286	3.227	0	40	AGAB	in-vitro
Fc1cc(F)cc(-c2ccncc2)c1	47216129	BCJCQRMCICHLLK-UHFFFAOYSA-N	191.180	3.027	0	40	AGAB	
COCc1c(Cl)cccc1Cl	388093	QBKBHXIQLAMKOB-UHFFFAOYSA-N	191.057	3.140	0	40	AGAB	in-vitro
Oc1ccccc1NC1CCCCC1	6269478	NQTSBOHCYASAMX-UHFFFAOYSA-N	191.274	3.137	0	40	AGAB	in-vitro
CCCN[C@H](C)c1ccc(F)c(F)c1	19507235	ZUXOHAMJJDWKIJ-MRVPVSSYSA-N	199.244	3.025	0	40	AGAB	
Cc1ccc([C@H](C)NCC(C)C)s1	19883280	GIXBULLTZSRDQZ-JTQLQIEISA-N	197.347	3.363	0	40	AGAB	
CC[C@@H](C)Nc1ccc(OC)cc1C	61565277	OODCZVJHVBWCAN-SNVBAGLBSA-N	193.290	3.214	0	40	AGAB	
CC(C)=CCC[C@@]1(C)OCC[C@@H](C)O1	1677954	CUALKFUPFIXKCZ-NEPJUHHUSA-N	198.306	3.274	0	40	AGAB	
Cc1ccc(N)c(-c2ccccc2)c1	8411176	KUDNAOXIFNMHEK-UHFFFAOYSA-N	183.254	3.244	0	40	AGAB	in-vitro
CC1(C)CCc2ccccc2[C@@H](N)C1	61825967	VQQROXIKFLOQPL-LBPRGKRZSA-N	189.302	3.049	0	40	AGAB	in-vitro
CC(C)CCOc1ccccc1S	95730620	URQJGORSZKOODH-UHFFFAOYSA-N	196.315	3.400	0	40	AGAB	
CC(C)(C)[Si](C)(C)C	195754474	FFXWYTYNILTGIL-UHFFFAOYSA-N	130.307	3.125	0	40	AGAB	
Cc1cccc(Cl)c1C(=O)C1CC1	306268497	JTASRFHGSOQDAL-UHFFFAOYSA-N	194.661	3.241	0	40	AGAB	
CCCCOCc1ccccc1	1586770	MAYUYFCAPVDYBQ-UHFFFAOYSA-N	164.248	3.003	0	40	AGAB	endogenous,in-man
CC/C=C/c1cccc(OC)c1	1605938	MICVIRQDJAHYCO-GQCTYLIASA-N	162.232	3.118	0	40	AGAB	
CC(=O)c1c(C)ccc2ccccc12	34119889	KFTUKCVZQBDUEY-UHFFFAOYSA-N	184.238	3.351	0	40	AGAB	
CC[C@@H](C)C(=O)c1ccc(C)cc1	34976812	GOMJXIORCUVQCB-SNVBAGLBSA-N	176.259	3.224	0	40	AGAB	
CC(C)CCCCNCC1CCC1	72221206	ZZSUVTABQAZUIL-UHFFFAOYSA-N	183.339	3.202	0	40	AGAB	
CC(C)CCN[C@H](C)c1ccccc1	19878100	KZQFBOGEIFSQTQ-GFCCVEGCSA-N	191.318	3.383	0	40	AGAB	
CC(C)CCNc1cccc(F)c1	19920607	MGFCNSGEKNUYFS-UHFFFAOYSA-N	181.254	3.284	0	40	AGAB	
CC(C)[C@@H](C)Nc1cccc(F)c1	19920782	LFFARENAVYFXOH-SECBINFHSA-N	181.254	3.282	0	40	AGAB	
Cc1cccc(-c2ccccc2)c1N	32222276	NTRUIXLRNRHYNS-UHFFFAOYSA-N	183.254	3.244	0	40	AGAB	
CCCN[C@H](C)c1cc(C)cc(C)c1	37746241	NEFHBSZPKVLTSD-GFCCVEGCSA-N	191.318	3.364	0	40	AGAB	
C[C@@H](c1ccccc1)C(F)F	66325783	UEXINFYSJKARLO-ZETCQYMHSA-N	156.175	3.055	0	40	AGAB	
CC(C)CN1CCC[C@H]1c1ccoc1	72221603	NMZBDHFLALTYBJ-LBPRGKRZSA-N	193.290	3.073	0	40	AGAB	
CCCCNCC1CC(CCC)C1	85392676	LNMIMVBMRIJLHF-UHFFFAOYSA-N	183.339	3.202	0	40	AGAB	
Cc1c(C(F)(F)F)ccnc1Cl	90495574	MJARYBJRDXCPKH-UHFFFAOYSA-N	195.571	3.062	0	40	AGAB	
CCC[C@@H]1C(=O)[C@]2(C)CC[C@@H]1C2(C)C	100366334	PQKSAERIZYKDEB-KWBADKCTSA-N	194.318	3.428	0	40	AGAB	
CCCCCCc1ccccn1	1666559	NZLJDTKLZIMONR-UHFFFAOYSA-N	163.264	3.204	0	40	AGAB	
CCCCN1CCC[C@H]1c1ccoc1	72221605	BIAYPSKTPIIZBZ-LBPRGKRZSA-N	193.290	3.217	0	40	AGAB	
C[C@@H]1CCNc2cc(Cl)ccc21	83964585	DZQXMEMNGQEBJN-SSDOTTSWSA-N	181.666	3.259	0	40	AGAB	
O[C@H]1CCCC[C@@H]1C1=CCCCC1	2289125	AWDPUMYRKBQMIL-NEPJUHHUSA-N	180.291	3.038	0	40	AGAB	
CCCCCCc1ccc[nH]1	14439170	RPVYMRBTVNNTGY-UHFFFAOYSA-N	151.253	3.138	0	40	AGAB	
Clc1ccccc1-c1cc[nH]c1	22115744	BMEUPZMTSYBPLS-UHFFFAOYSA-N	177.634	3.335	0	40	AGAB	in-vitro
[C-]#[N+]c1ccc(C)cc1Br	95698345	VQKXMLNWAKRFBQ-UHFFFAOYSA-N	196.047	3.308	0	40	AGAB	
Fc1cccc(C(F)F)c1Cl	112731824	HRCGGJPXNQMNPQ-UHFFFAOYSA-N	180.556	3.417	0	40	AGAB	
CCC[C@H](C)C(=O)c1ccccc1F	167935382	FGJSCKGAIWUXGM-VIFPVBQESA-N	194.249	3.445	0	40	AGAB	
Oc1ccc2c(c1)CCc1ccccc1-2	1641034	JCNDWTDGHRLQSX-UHFFFAOYSA-N	196.249	3.158	0	40	AGAB	
Cc1ccc(C)c([C@](C)(O)C(C)C)c1	50014390	APRAPVBTCACGPU-CYBMUJFWSA-N	192.302	3.167	0	40	AGAB	
Fc1ccc(NCC2CCC2)cc1	83838288	GHAYOHACPMBZKO-UHFFFAOYSA-N	179.238	3.038	0	40	AGAB	
CC(C)[C@H]1CCc2cc(F)ccc2O1	147896127	VCZNKSATJFZFGH-LLVKDONJSA-N	194.249	3.175	0	40	AGAB	
Fc1cccc(-c2c[nH]c(=S)o2)c1	199792404	LJLBSRASWABTCD-UHFFFAOYSA-N	195.218	3.143	0	40	AGAB	
CC[C@](C)(O)CCCc1ccccc1	5599162	WACDEEWNZKZZIF-ZDUSSCGKSA-N	192.302	3.170	0	40	AGAB	
CCCCC[C@H]1CCCCC1=O	5821034	UXJMXERXJQAWSP-JTQLQIEISA-N	168.280	3.326	0	40	AGAB	
CCCC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	100943040	DASJOTIHKLXABK-ZSVAQUKISA-N	194.318	3.118	0	40	AGAB	
CCCCCCN1[C@@H](C(C)C)[C@H]1C	1683032	LIIFEIKAUYZGJL-OJRHAOMCSA-N	183.339	3.295	0	40	AGAB	
CCCCCc1cc(O)cc(O)c1C	34784385	CUXFFBBWEJOYAI-UHFFFAOYSA-N	194.274	3.139	0	40	AGAB	in-vitro
CC(C)c1ccc(CC(C)(C)O)cc1	57488661	UCMLFRCVHNLWOH-UHFFFAOYSA-N	192.302	3.123	0	40	AGAB	
c1cc2cc(C3=NCCCC3)ccc2[nH]1	72221743	XXVQPUHAFIFWSO-UHFFFAOYSA-N	198.269	3.141	0	40	AGAB	
O[C@@H]1CCCCC=Cc2ccccc21	3848112	ZAHDGOUQVBHOKL-CYBMUJFWSA-N	188.270	3.307	0	40	AGAB	
CCCC[C@H](N)c1sccc1C	44415613	PPARHWUSNNVFDT-VIFPVBQESA-N	183.320	3.247	0	40	AGAB	
CC[C@H]1CCC[C@@H]2CCCC[C@@H]1N2C	45027649	ALSSUGAUSSIJKX-AVGNSLFASA-N	195.350	3.440	0	40	AGAB	
C/C(=C\c1ccccc1)CNC(C)C	67802981	ZCURXQGQLMRLIX-FMIVXFBMSA-N	189.302	3.088	0	40	AGAB	
C1=CC[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1	104115390	JBZGMBNSTMAOTH-NNYUYHANSA-N	160.260	3.165	0	40	AGAB	
CC(C)c1cccc(C(C)C)c1NN	104572318	SBLYNGIFFVNTTJ-UHFFFAOYSA-N	192.306	3.219	0	40	AGAB	
O=P(=O)CCCCc1ccccc1	606506884	PWXZGIVKGZBIBK-UHFFFAOYSA-N	196.186	3.182	0	40	AGAB	
CC(=S)Nc1cc(C)c(C)s1	3163924	CIGGLMRDWYZJKS-UHFFFAOYSA-N	185.317	3.124	0	40	AGAB	
CCCC(=O)c1cc(C)cc(C)c1	37746000	MAGSUWXDMPQLFJ-UHFFFAOYSA-N	176.259	3.286	0	40	AGAB	
CCCC/C=C\CCOC(=O)CC	38647448	NTQOADMSKSBQCI-FPLPWBNLSA-N	184.279	3.076	0	40	AGAB	endogenous,in-man
CC(C)[C@@H](C)N[C@H]1CCC[C@@H](C)C1	101550927	OLTGEHMMQVEMTP-UTUOFQBUSA-N	183.339	3.199	0	40	AGAB	
CCCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C	128752372	SWTZARARTWNVBV-NQBHXWOUSA-N	195.350	3.201	0	40	AGAB	
Cc1nc2c(s1)CCCCCC2	217717667	ZVKPJTWOJJEJFA-UHFFFAOYSA-N	181.304	3.111	0	40	AGAB	
CC(C)CCCCCCCCO	2578906	JTKHUJNVHQWSAY-UHFFFAOYSA-N	172.312	3.365	0	40	AGAB	in-vitro
CC(=O)C1(c2ccccc2)CCCC1	11833066	FYZSUFJYONELHJ-UHFFFAOYSA-N	188.270	3.087	0	40	AGAB	
c1ccc2c(C3CC3)nccc2c1	78130171	ORNHWMBVROAEMB-UHFFFAOYSA-N	169.227	3.112	0	40	AGAB	
C1C[C@@H]2C[C@@H]1C1C2[C@@H]2CC[C@@H]1C2	101271083	VSHDEZHNJCSDFY-NPHMWHLUSA-N	162.276	3.079	0	40	AGAB	
CC(C)C(=O)c1ccc2c(c1)CCC2	15014322	IJNRSUPUFUKKFN-UHFFFAOYSA-N	188.270	3.014	0	40	AGAB	in-vitro
Cc1ccccc1CN[C@@H](C)C(C)C	20305366	IAASCFNTMNBIIU-LBPRGKRZSA-N	191.318	3.129	0	40	AGAB	
CCc1ccc([C@H](O)CC(C)C)cc1	32008593	DFJQNUXZFMNXIK-CYBMUJFWSA-N	192.302	3.329	0	40	AGAB	
Cc1ccccc1[C@H](N)C(C)(C)C	37467052	LEOJYNQFZGBWMY-NSHDSACASA-N	177.291	3.041	0	40	AGAB	
Cc1ccc(F)cc1C(=O)CC(C)C	52138476	BIDJCTFXDISEAE-UHFFFAOYSA-N	194.249	3.363	0	40	AGAB	
CC/C(C)=C/[C@H](C)CC	72099244	OXOLZWHOQAEIAW-KGOFQHAKSA-N	126.243	3.389	0	40	AGAB	in-vitro
CCSc1cc(C)cc(F)c1	95729739	LZUSKQMEOISSFZ-UHFFFAOYSA-N	170.252	3.246	0	40	AGAB	
CC(C)[C@](C)(O)c1ccc(Cl)cc1	37379587	SOQHNSBWDJXLCH-NSHDSACASA-N	198.693	3.204	0	40	AGAB	
CC[C@@H]1CCC[C@@H]2CCCC[C@@H]1N2C	45027648	ALSSUGAUSSIJKX-AGIUHOORSA-N	195.350	3.440	0	40	AGAB	
CCCNc1nc(C(C)(C)C)cs1	61714442	QZJQOCFATIJXBA-UHFFFAOYSA-N	198.335	3.263	0	40	AGAB	
Cc1ccc(C)c2c1CC[C@H](C)N2	71479840	WNPPOLZHSKATMR-JTQLQIEISA-N	175.275	3.050	0	40	AGAB	
CCC[C@@H](O)c1cccc(Cl)c1C	95729239	MFLVHIPJONUGGV-LLVKDONJSA-N	198.693	3.482	0	40	AGAB	
CCC(=O)c1csc2ccccc12	1596536	BDKKZGURYJJGIU-UHFFFAOYSA-N	190.267	3.494	0	40	AGAB	
CC1=CCC[C@H]1[C@H]1C=CCC1	1767960	IORTWXYCOPPNIZ-WDEREUQCSA-N	148.249	3.309	0	40	AGAB	
Fc1ccccc1[C@@H]1CCCCCN1	3734958	IPRHCTINBVZBNC-LBPRGKRZSA-N	193.265	3.030	0	40	AGAB	in-vitro
C[C@H]1C[C@H](C)[C@H](C)[C@@](C)(CN(C)C)C1	4769227	AMKUXOLVNSSQPH-ZDEQEGDKSA-N	197.366	3.256	0	40	AGAB	
CC(C)Nc1cccc(Cl)c1	19772239	AXUHIMZWGIXEDM-UHFFFAOYSA-N	169.655	3.160	0	40	AGAB	
Cc1ccc(NCC(C)C)c(C)c1	19877371	GWXKOPLNQUGANY-UHFFFAOYSA-N	177.291	3.371	0	40	AGAB	in-vitro
CC[C@H](C)Nc1ccc(C)c(F)c1	19956225	IMOZNGQITFSINS-VIFPVBQESA-N	181.254	3.345	0	40	AGAB	
NCc1csc2cc(Cl)ccc12	107434180	CRUAFIJKAIOYGK-UHFFFAOYSA-N	197.690	3.013	0	40	AGAB	
Clc1ccccc1NCC1CC1	8699704	MPUIKUMAXIJXRL-UHFFFAOYSA-N	181.666	3.162	0	40	AGAB	
NC1(c2cccc3ccccc23)CCC1	11885354	DJWZIILODCSAQQ-UHFFFAOYSA-N	197.281	3.178	0	40	AGAB	
CC(=O)[C@H](C)Sc1ccccc1C	37666148	NSUOGUKUDGHQBK-JTQLQIEISA-N	194.299	3.065	0	40	AGAB	
CCc1ccc([C@@H]2CCCCCN2)o1	68576065	MBILJSJRGXSZTP-NSHDSACASA-N	193.290	3.047	0	40	AGAB	in-vitro
CCC[C@@H](C)C(=O)c1ccccc1F	167935281	FGJSCKGAIWUXGM-SECBINFHSA-N	194.249	3.445	0	40	AGAB	
C/C=C/C(Cl)(Cl)C(F)(F)F	2530849	FSSVJILSDKUCLP-NSCUHMNNSA-N	192.995	3.299	0	40	AGAB	
C[C@H]1C[C@@H](c2ccccc2)CCC1=O	43654176	KTIRQKUKTFCXLO-JQWIXIFHSA-N	188.270	3.159	0	40	AGAB	
COc1ncc(-c2ccccc2)cc1C	47211924	GPWQAUOCSJWZEN-UHFFFAOYSA-N	199.253	3.066	0	40	AGAB	
Fc1cccc2c3c([nH]c12)CCCC3	59282515	YDEBGDVKCIHQHJ-UHFFFAOYSA-N	189.233	3.186	0	40	AGAB	
Cc1cccc(Cl)c1NC(C)C	85387762	JKIJTEKYCLUFOB-UHFFFAOYSA-N	183.682	3.469	0	40	AGAB	
C[C@@H]1CC(C)(C)C[C@H]1C	2545189	OWHFMVURUNNXMJ-HTQZYQBOSA-N	126.243	3.079	0	40	AGAB	
CC[C@H](C)c1ccc(O)c(C(C)=O)c1	75580851	PAHAZPFBJGYIHV-QMMMGPOBSA-N	192.258	3.108	0	40	AGAB	
CCC(O)(CC)c1sccc1C	86336505	HJLHLNAFXJZZEC-UHFFFAOYSA-N	184.304	3.064	0	40	AGAB	
Fc1ccc(SC(F)F)cc1F	604221671	QZOCVWCGIBVSQP-UHFFFAOYSA-N	196.168	3.280	0	40	AGAB	
CNCc1ccccc1-c1ccccc1	12359699	FXXBKXHFEBSUHS-UHFFFAOYSA-N	197.281	3.073	0	40	AGAB	in-vitro
C[C@H]1CC(=O)C[C@@H](c2ccccc2)C1	62719677	UXNQEKBXCVHUOD-PWSUYJOCSA-N	188.270	3.159	0	40	AGAB	in-vitro
CCOc1cc(F)cc(C2CC2)c1	1250032500	OQJACDZRWQUIFX-UHFFFAOYSA-N	180.222	3.102	0	40	AGAB	
C[C@@H](c1ccccc1)c1ccccc1N	1668344	PONACZUQXOYIQJ-NSHDSACASA-N	197.281	3.421	0	40	AGAB	
C/C=C1\C[C@@H]2C[C@H](OC(C)C)[C@H]1C2	2559084	DFAHIMHECXLSIS-CWIGYARPSA-N	180.291	3.156	0	40	AGAB	
CCCC[C@H](/C=C(/C)C(=O)O)CC	17148829	IELNITCVUCUISP-HSTULFTRSA-N	184.279	3.234	0	40	AGAB	
c1cc2c(s1)Cc1cscc1-2	144063611	ZQNRJJVLSYXFJG-UHFFFAOYSA-N	178.281	3.381	0	40	AGAB	
CC(C)[C@@H](CC1CCCCC1)C(=O)O	40377909	LYLMAUPUTGVDTQ-LLVKDONJSA-N	198.306	3.314	0	40	AGAB	
CNc1cccc(C(F)(F)F)c1C	95917701	RQJQCXJKQDPIIU-UHFFFAOYSA-N	189.180	3.056	0	40	AGAB	
O[C@H]1CC[C@H](C2CCCCC2)CC1	165639133	AFKMHDZOVNDWLO-TXEJJXNPSA-N	182.307	3.118	0	40	AGAB	
CC(=O)O[C@H]1CCCC[C@@H]1CC(C)C	492332	FXRDDHAARFQORE-NEPJUHHUSA-N	198.306	3.154	0	40	AGAB	
CC(=O)c1cc(C(C)C)ccc1C	1699973	LVNVQCXLRILPCM-UHFFFAOYSA-N	176.259	3.321	0	40	AGAB	
CC(C)(C)CC(C)(C)Cl	2145460	MJMQIMYDFATMEH-UHFFFAOYSA-N	148.677	3.440	0	40	AGAB	in-vitro
C(=C/c1cccs1)\c1ccc[nH]1	4649158	ZSNZVAHMWATYPV-AATRIKPKSA-N	175.256	3.247	0	40	AGAB	
CC[C@H](C)N[C@H](C)c1cccc(F)c1	19882772	JRAIXXDRASKUJU-VHSXEESVSA-N	195.281	3.275	0	40	AGAB	
CC[C@@H](C)C(=O)c1cccc(F)c1	82561344	HQMPCOQEJKAHRL-MRVPVSSYSA-N	180.222	3.055	0	40	AGAB	
CC[C@H](C)C(=O)c1cccc(F)c1C	306998447	BQJIDLCKVGVGTD-QMMMGPOBSA-N	194.249	3.363	0	40	AGAB	
c1coc(-c2cc3ccccn3c2)c1	12357042	UGGLREXOFWHWIW-UHFFFAOYSA-N	183.210	3.199	0	40	AGAB	
C[C@@H]1C=C[C@@H]2c3ccccc3O[C@@]12C	12654193	GPYVCGFOYDNRIE-XWIASGKRSA-N	186.254	3.127	0	40	AGAB	biogenic
CCC[C@H](O)Cc1ccc(Cl)cc1	37464995	FYDGZFIUEIQCSG-NSHDSACASA-N	198.693	3.044	0	40	AGAB	
Cc1ccc(-c2ccsc2)cn1	45028398	RHDVNMOVUHKSKJ-UHFFFAOYSA-N	175.256	3.119	0	40	AGAB	
CCO[C@@H](C)c1ccc(S)cc1	72220243	QIGMJOVGFGXJGZ-QMMMGPOBSA-N	182.288	3.073	0	40	AGAB	
Cc1ccc(F)c(C(C)C)c1	75838807	HVHNGBFVTVHMJQ-UHFFFAOYSA-N	152.212	3.258	0	40	AGAB	
CC(C)c1ccc2cc(F)ccc2n1	77255155	MGSJEFVENKHSDE-UHFFFAOYSA-N	189.233	3.497	0	40	AGAB	
CC(C)CC(=O)c1ccc(F)cc1	32007417	PYDJZEHLHFCHDA-UHFFFAOYSA-N	180.222	3.055	0	40	AGAB	in-vitro
CCCCC1CC(CNCCC)C1	85392680	VJVQQJWKVPHCBT-UHFFFAOYSA-N	183.339	3.202	0	40	AGAB	
CCc1cc(Cl)c(Cl)cc1O	98095527	QPSSTGPNGAUKKV-UHFFFAOYSA-N	191.057	3.261	0	40	AGAB	in-vitro
Nc1ccccc1/C=C/c1ccccc1	100123510	BIEFDNUEROKZRA-ZHACJKMWSA-N	195.265	3.439	0	40	AGAB