smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(C=O)oc1C	153224	JPTPEPVCVXGNJM-UHFFFAOYSA-N	124.139	1.709	0	50	ADAA	in-vitro
Oc1nc2ccc(Cl)cc2nc1O	336490	RNOLFZACEWWIHP-UHFFFAOYSA-N	196.593	1.694	0	50	ADAA	in-vivo
CC(C)[C@@H]1C(=O)C[C@@H](C)CN1C	1296142	ALCOISCHVBFFNS-PSASIEDQSA-N	169.268	1.552	0	50	ADAA	
COc1cc(N(C)C)ccc1C=O	1583074	HGDRXADJVGVGBC-UHFFFAOYSA-N	179.219	1.574	0	50	ADAA	
CCCOC(=O)c1ccco1	1668235	HSCVIIISAAEVQT-UHFFFAOYSA-N	154.165	1.846	0	50	ADAA	endogenous,in-man
COc1ccnc(Cl)c1	2389389	PMTPFBWHUOWTNN-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
N=C(N)c1cc(Cl)ccc1F	2540629	SROQEVHFERCATR-UHFFFAOYSA-N	172.590	1.763	0	50	ADAA	in-vitro
CC(=O)Cc1ccccc1C(=O)O	2579856	DZXVWJCTZXNVAU-UHFFFAOYSA-N	178.187	1.516	0	50	ADAA	
Cc1ccc2c(c1)NCCO2	4093256	VKWQSTIJYWQSAL-UHFFFAOYSA-N	149.193	1.799	0	50	ADAA	in-vitro
OCCc1cc(F)cc(F)c1	4255271	XDZLMMDJKWJEJF-UHFFFAOYSA-N	158.147	1.500	0	50	ADAA	in-vitro
NCc1cc(F)cc(Cl)c1	6524441	XJCYOVBALKWQQC-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2ccccc12	8586366	APLVPBUBDFWWAD-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	biogenic,in-vitro
CN(CCCN)C1CCCC1	13483671	UZUGLJYLQAJFML-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
CNCC[C@H](O)c1cccs1	14982906	YEJVVFOJMOHFRL-ZETCQYMHSA-N	171.265	1.391	0	50	ADAA	in-vitro
NCc1noc(Cc2ccccc2)n1	19092876	YPGFXSHIPBNUIM-UHFFFAOYSA-N	189.218	1.119	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@H]1OCC(=O)O	19514206	BASUHQLZULYDMP-JGVFFNPUSA-N	172.224	1.666	0	50	ADAA	in-vitro
C[C@@H](NCC(=O)O)c1ccccc1	20376237	RFEBVEWGRABHPU-MRVPVSSYSA-N	179.219	1.422	0	50	ADAA	in-vitro
Cc1n[nH]c2ccc(O)cc12	38339243	KFJXASDLOGNCHS-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	
CCc1ncc(Br)cn1	39121219	SQOJDBHJUUGQJP-UHFFFAOYSA-N	187.040	1.802	0	50	ADAA	in-vitro
CCN(CCN)Cc1ccccc1	39185304	CMMJQXIVCKIUMN-UHFFFAOYSA-N	178.279	1.467	0	50	ADAA	
FC(F)F	58632420	XPDWGBQVDMORPB-UHFFFAOYSA-N	70.013	1.179	0	50	ADAA	in-vitro
CNC(=O)COc1cc(C)cc(C)c1	70186620	LOOJSPNQAPJTPR-UHFFFAOYSA-N	193.246	1.428	0	50	ADAA	
CC(C)c1nnc2c(Cl)nccn12	70616306	MFTBJYOSQWWQBN-UHFFFAOYSA-N	196.641	1.901	0	50	ADAA	in-vitro
Nc1ncc(C(F)(F)F)c(Cl)n1	95929510	UWPIJBRPRPTDTI-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H]1c1ccccn1	170618821	ZLGLOWZDHZRZIJ-HTQZYQBOSA-N	177.203	1.358	0	50	ADAA	
COC(=O)[C@]1(C)O[C@]12CCC[C@@H](C)C2	227198732	FKURUQVWGXBLCB-MIMYLULJSA-N	198.262	1.897	0	50	ADAA	
Fc1cnc(N[C@H]2CCSC2)nc1	227758924	FTVPGGXRFVUHJI-ZETCQYMHSA-N	199.254	1.533	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@@H]35)[C@H]14	238856833	XGWUKTZSTPLHEO-ODQCRMJESA-N	160.216	1.333	0	50	ADAA	in-vitro
O=C1C[C@@H]2C[C@@H](C(=O)O)C[C@@H]2C1	242495959	GUZWCFVVOIQQDV-ZMONIFLSSA-N	168.192	1.076	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](C(=O)O)[C@H](C(F)(F)F)O1	242677131	SZLZLZIJPPASSM-UOWFLXDJSA-N	198.140	1.427	0	50	ADAA	
CC1(C)[C@H]2C[C@H](C(=O)O)C[C@H]21	251182856	RENASNPCPCQINO-POBXSPIYSA-N	154.209	1.753	0	50	ADAA	
CC[C@@H](C)[S@](C)(=N)=O	536958548	QKJIMLRHVWURPM-SVGQVSJJSA-N	135.232	1.461	0	50	ADAA	
O=C(O)c1ccc2nccnc2c1	37412	JGQDBVXRYDEWGM-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
Cc1ccc([C@@H](O)c2nccn2C)o1	38543	XODOLRXSMDLCKO-SECBINFHSA-N	192.218	1.403	0	50	ADAA	
COc1cc(OC)c(N)c(OC)c1	153249	FNSAKXLEFPFZOM-UHFFFAOYSA-N	183.207	1.295	0	50	ADAA	in-vitro
CCOc1cccc(C=O)c1	163359	QZMGMXBYJZVAJN-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	in-vitro
CC(=O)c1nccs1	164484	MOMFXATYAINJML-UHFFFAOYSA-N	127.168	1.346	0	50	ADAA	endogenous,in-man
COC(=O)c1sc(C)cc1N	334236	FVKMOPIFLCMZMI-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	
O=C(O)CCc1ccc(O)cc1O	388556	HMCMTJPPXSGYJY-UHFFFAOYSA-N	182.175	1.115	0	50	ADAA	biogenic,in-vivo
CC1CCN(C)CC1	1585353	TVSMLBGFGKLKOO-UHFFFAOYSA-N	113.204	1.348	0	50	ADAA	
C[C@@H]1CCC(=O)C1	1621822	AOKRXIIIYJGNNU-RXMQYKEDSA-N	98.145	1.376	0	50	ADAA	in-vitro
CCCCN(C)C	2040173	DJEQZVQFEPKLOY-UHFFFAOYSA-N	101.193	1.348	0	50	ADAA	in-vitro
CON(C)C(=O)c1cccc(Cl)c1	2583953	PIEZXKIADRCNNE-UHFFFAOYSA-N	199.637	1.973	0	50	ADAA	in-vitro
Cc1cc(C)cc(N)c1	3861068	MKARNSWMMBGSHX-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	in-vitro
CC(=O)NCCc1ccc(O)cc1	5160274	ATDWJOOPFDQZNK-UHFFFAOYSA-N	179.219	1.071	0	50	ADAA	biogenic,in-vitro
Cc1nc([C@@H](C)N)cs1	11850450	IXVBHPYKGWVUDT-SCSAIBSYSA-N	142.227	1.471	0	50	ADAA	in-vitro
COC(=O)c1nccc2[nH]ccc12	14401209	VLFGZDBQUVCFJQ-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
C[C@H](CCO)NC(=O)OC(C)(C)C	21993387	JSZOAOLSEKSNTD-SSDOTTSWSA-N	189.255	1.282	0	50	ADAA	in-vitro
Nc1n[nH]c2cc(F)ccc12	39088440	JKOGFRGFWFEFNT-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
CO[C@H]1OCCC=C1Br	43198962	GOJFHHJLKBELLW-LURJTMIESA-N	193.040	1.658	0	50	ADAA	
CC1=C(C)C(=O)OC(C)(C)O1	43794468	NZEPEQVPVAXLSY-UHFFFAOYSA-N	156.181	1.590	0	50	ADAA	
CN(N)CCc1ccccc1	64491718	NYLHEAVZPYYUJZ-UHFFFAOYSA-N	150.225	1.035	0	50	ADAA	
COCc1coc2ccccc2c1=O	71773393	DAJZFZZPUBVFQA-UHFFFAOYSA-N	190.198	1.939	0	50	ADAA	
C/C1=C/C=C\C/C=C\[C@@H]2C(=O)N[C@H]12	71785479	ZTFAXPYTZQSIFV-PEOFYQTGSA-N	175.231	1.563	0	50	ADAA	
c1ccc2c(c1)N[C@@H]1CNCC[C@H]21	82319282	DWPAWEOVWCYOAE-MWLCHTKSSA-N	174.247	1.558	0	50	ADAA	
O=C(O)[C@@H]1CCc2cc(O)ccc2C1	86002961	RRYULKFLVMRGPW-SECBINFHSA-N	192.214	1.582	0	50	ADAA	in-vitro
Fc1ccccc1-c1ncon1	95496072	JKTBRZWKBUBMQT-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	
Nc1ncc(C(=O)C(F)(F)F)s1	165686590	PTFFLWLTEVAAFS-UHFFFAOYSA-N	196.153	1.470	0	50	ADAA	
CN1CCC[C@]2(C)NCCC[C@@H]12	205675997	SURKNTURTJLCPG-ZJUUUORDSA-N	168.284	1.223	0	50	ADAA	
O=C(O)c1ccc([C@H](O)CF)cc1	1535320936	ZNCOBEHDFMTEAQ-MRVPVSSYSA-N	184.166	1.388	0	50	ADAA	
O=C(O)[C@@]1(C2CCC2)CC1(F)F	1536100390	FHJWAZKWSRFJHJ-ZETCQYMHSA-N	176.162	1.897	0	50	ADAA	
Nc1cc(Cl)ccc1C(=O)O	152811	JYYLQSCZISREGY-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	
C[C@@H](CC(=O)O)c1ccc(O)cc1	519631	JZOJWPRZSMYTTI-ZETCQYMHSA-N	180.203	1.970	0	50	ADAA	biogenic
COc1cc2oc(=O)ccc2cc1O	1845692	SYTYLPHCLSSCOJ-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	biogenic,in-vivo
O=c1cc[nH]c2c(F)cccc12	2564335	HTELWJVKZKSAQI-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)c2sc(N)nc2C1	4240511	FEDDTBSIZZDZOO-BYPYZUCNSA-N	182.248	1.490	0	50	ADAA	
O=C(O)C(F)(F)Br	4290612	LZCMQBRCQWOSHZ-UHFFFAOYSA-N	174.928	1.059	0	50	ADAA	in-vitro
O=C(O)CCc1ccc(F)c(F)c1	4977180	UOZIYCHJMUNLIG-UHFFFAOYSA-N	186.157	1.982	0	50	ADAA	in-vitro
O=C(O)c1noc(-c2ccccc2)n1	5516866	FBWZBUNNSOZSSJ-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	
CCOC(=O)C(C)(C)F	8700944	CJRQQJKWNULSFQ-UHFFFAOYSA-N	134.150	1.298	0	50	ADAA	
O=Cc1ccncc1Cl	12958751	ZVGDKOQPJCOCLI-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
NNCc1ccc(Cl)s1	19410224	DQRWABUCYOMVGG-UHFFFAOYSA-N	162.645	1.365	0	50	ADAA	
Cc1cc(C)nc(CCN)c1	20353142	WVANZOLZAPMJTO-UHFFFAOYSA-N	150.225	1.200	0	50	ADAA	
C[C@@H]1CCC[C@H](OCC(=O)O)C1	20506762	IWUPRZKKCJLIEJ-SFYZADRCSA-N	172.224	1.666	0	50	ADAA	in-vitro
NC1(CN2CCCC2)CCCCC1	32445509	FFNSNUBYKYSWNB-UHFFFAOYSA-N	182.311	1.744	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCC[C@H](O)C1	33637266	BGAOLPQGOBDXBH-SFYZADRCSA-N	172.224	1.101	0	50	ADAA	in-vitro
Nc1cc(Cl)ncc1O	39051522	ZUYLSPMIGQJBGC-UHFFFAOYSA-N	144.561	1.023	0	50	ADAA	
O=C(O)c1nccc(Cl)c1O	39128040	JKSAUTCFPAQMMX-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	
C[C@@H]1CCN[C@@H](C(F)(F)F)C1	60280108	WAZJVLNXDYCATL-PHDIDXHHSA-N	167.174	1.937	0	50	ADAA	
COCc1ccnc(Cl)n1	72190643	LKOWHMGUHBHEDI-UHFFFAOYSA-N	158.588	1.276	0	50	ADAA	
N[C@H]1COc2cc(Cl)ccc21	82703983	PGCHRYGLCNSOGH-ZETCQYMHSA-N	169.611	1.732	0	50	ADAA	in-vitro
COC(=O)c1nc(Cl)ccc1N	85221795	LGDVQMFMAURKDX-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
Nc1ccc2c(c1)C1(CC1)C(=O)N2	85392562	SHUGGYASTBFHKS-UHFFFAOYSA-N	174.203	1.253	0	50	ADAA	in-vitro
O=C(c1ccccn1)c1nccs1	95829772	RICHYVKDLZSUQV-UHFFFAOYSA-N	190.227	1.769	0	50	ADAA	in-vitro
COC(=O)c1nc(C)oc1C	95835993	MCHAPPBWMQBRAI-UHFFFAOYSA-N	155.153	1.078	0	50	ADAA	
O=C1CC2(N1)[C@H]1C=CC=C[C@H]2C=C1	101036624	GMKDIDPQRSIZDK-IUCAKERBSA-N	173.215	1.173	0	50	ADAA	
Cc1cc(C)n(Cc2cc(C)[nH]n2)n1	165659611	CRQOUESQZJGSEM-UHFFFAOYSA-N	190.250	1.580	0	50	ADAA	
CNc1cnc(C(F)(F)F)cn1	201631225	CPQWGXSXOUBJTN-UHFFFAOYSA-N	177.129	1.537	0	50	ADAA	
O=C(O)Cc1cc(C(F)F)ccn1	214468781	AGPMNLUDZXBKDO-UHFFFAOYSA-N	187.145	1.646	0	50	ADAA	
NC[C@H]1CCCC2(CC2)C1	238568067	CHBCKTJIEQBTOW-QMMMGPOBSA-N	139.242	1.916	0	50	ADAA	
Nc1cccc2c1[C@H](N)CCC2	238610204	PASFGIBOYBGDQV-SECBINFHSA-N	162.236	1.605	0	50	ADAA	
O=[S@@]1C=Nc2ccccc21	257362183	BXQNSPXDWSNUKE-SNVBAGLBSA-N	151.190	1.468	0	50	ADAA	
C[C@@H](N)C1(C(F)(F)F)CC1	306944557	YJNRAVSUTALLAK-SCSAIBSYSA-N	153.147	1.676	0	50	ADAA	
C[C@@H]1C(=O)Nc2nccc(Cl)c21	498050801	CEYIBCMTNLIYPN-BYPYZUCNSA-N	182.610	1.791	0	50	ADAA	in-vitro
CC1(C)CC[C@@H](CN)OC1	584883945	PQYHDFSCTLZKIO-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
O=C(O)CCc1ccc(F)cc1	122509	ZMKXWDPUXLPHCA-UHFFFAOYSA-N	168.167	1.843	0	50	ADAA	in-vitro
CCOC(OCC)OCC	391827	GKASDNZWUGIAMG-UHFFFAOYSA-N	148.202	1.380	0	50	ADAA	
CCC(C)(C)OC(C)=O	400382	JCCIFDCPHCKATH-UHFFFAOYSA-N	130.187	1.738	0	50	ADAA	
CC[C@H]1CC[C@H](C)NC1	1693288	XOFNHZHCGBPVGJ-YUMQZZPRSA-N	127.231	1.785	0	50	ADAA	
NCCC1CCCC1	2522707	UKPLRVAKKXWITN-UHFFFAOYSA-N	113.204	1.525	0	50	ADAA	in-vitro
C/C=C/C(=O)NCc1ccccc1	3176896	QLDAZEKDPMBLOR-QHHAFSJGSA-N	175.231	1.879	0	50	ADAA	
CCC1CCN(CCCN)CC1	4298903	CAPDDDRYILOSRS-UHFFFAOYSA-N	170.300	1.457	0	50	ADAA	in-vitro
Cc1ccc([C@@H](C)O)cn1	4716442	LYMOQGXOROSRPJ-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	in-vitro
Cc1nnc(S)n1C1CCCC1	6790219	WWFRRBFPSXAVIU-UHFFFAOYSA-N	183.280	1.990	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CNCCN2	12650112	NJFPGSCEQVZTIQ-UHFFFAOYSA-N	162.236	1.510	0	50	ADAA	in-vitro
CCc1ccccc1NC(=S)NN	13544496	CVYAVYZOGZJQHT-UHFFFAOYSA-N	195.291	1.409	0	50	ADAA	in-vitro
O=Cc1cc(O)ccc1F	14989274	SNILBNSNKISKLU-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	
NC[C@H](c1ccccc1)[C@H]1CCCN1	15020660	PIXCSVPXJQBNLH-VXGBXAGGSA-N	190.290	1.481	0	50	ADAA	
CN1CCC=C(Br)C1	15042876	AEZMVSLMBQQJOA-UHFFFAOYSA-N	176.057	1.601	0	50	ADAA	in-vitro
O[C@]1(c2ccccc2)CCCNC1	15443521	KJBQDFYSFZZSMZ-LLVKDONJSA-N	177.247	1.258	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)CCC(=O)N2	19397180	FXPPYJRCOQZMIL-UHFFFAOYSA-N	189.214	1.774	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](N2CCNCC2)C1	21953549	WZVDAEOTVAOPNR-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	in-vitro
C[S@@](=O)c1cccc(F)c1	39088767	HRSJVGYVSTUTCX-JTQLQIEISA-N	158.197	1.563	0	50	ADAA	
Cn1cncc1-c1ccc(O)cc1	39309052	ZZEWZUAQRIWGNQ-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	in-vitro
CO[C@](C)(CN)c1ccccc1	62711534	QQTDPACYVQKADZ-SNVBAGLBSA-N	165.236	1.507	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1ccccc1F	71789383	DCMOUMKIDLRIBO-SSDOTTSWSA-N	181.210	1.616	0	50	ADAA	in-vitro
Cn1ncc2nc(Cl)ncc21	79066967	OLJXIBBCNSIBFY-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	in-vitro
Cc1c(Cl)ccnc1N	88189850	NEWSMCBOBUNQGQ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
Cc1cccc(F)c1CO	91252033	FDNVHMPHEKQVIS-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)c1cccc(N)n1	122006812	DGWJAKGLKLCRFA-UHFFFAOYSA-N	194.234	1.619	0	50	ADAA	
COc1ccc([C@H](C)N)cc1C(=O)O	257853064	PKBHHTIZAKHHCI-LURJTMIESA-N	195.218	1.413	0	50	ADAA	
FC1(F)CC2(CCNC2)C1	606301414	UEZPNWYUWUNQGA-UHFFFAOYSA-N	147.168	1.395	0	50	ADAA	
CC(C)[C@H](N)[C@@]1(O)CCC(C)(C)C1	958528397	QWYVBINXHHYYSN-GXSJLCMTSA-N	185.311	1.911	0	50	ADAA	
C[C@@H](C(=O)c1ccccc1)N(C)C	467	KBHMHROOFHVLBA-VIFPVBQESA-N	177.247	1.819	0	50	ADAA	in-man
Cc1ccc(C)c(C=O)c1O	334847	WTHUWXPBPNTSHJ-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(C(C)=O)c1	363261	AFZTYHRVDOKRKV-UHFFFAOYSA-N	177.203	1.848	0	50	ADAA	in-vitro
CCNC(=S)Nc1ccccc1N	1390253	PEFGJKDHPHCNCY-UHFFFAOYSA-N	195.291	1.575	0	50	ADAA	
COC(=O)CCCCCC(=O)OC	1684095	SHWINQXIGSEZAP-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	in-vitro
COC(=O)CCN1CCCCCC1	1694089	MJCZIVXSJDVDFS-UHFFFAOYSA-N	185.267	1.426	0	50	ADAA	in-vitro
NC(=O)c1cnc(Cl)c(Cl)c1	2510255	MPXFKNFJVCEHKV-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
CCOc1cc(F)ccc1N	2527708	CNNNOMZFRQSTMF-UHFFFAOYSA-N	155.172	1.807	0	50	ADAA	in-vitro
Cc1cc(N)ccc1/C=C\C(=O)O	4558916	AEPKGTYUARTIMM-HYXAFXHYSA-N	177.203	1.675	0	50	ADAA	
CCOc1ccc(C=O)cc1C(=O)O	8324454	SDCWUCAYRRYQTN-UHFFFAOYSA-N	194.186	1.596	0	50	ADAA	in-vitro
CN(C)c1cccc(OCC(=O)O)c1	11799548	HGLBGFSZQOWANY-UHFFFAOYSA-N	195.218	1.216	0	50	ADAA	in-vitro
CC(C)CN1CCC(CO)CC1	12382263	SNXAUSJVVABUEI-UHFFFAOYSA-N	171.284	1.347	0	50	ADAA	in-vitro
CCCCCON=O	20230701	CSDTZUBPSYWZDX-UHFFFAOYSA-N	117.148	1.875	0	50	ADAA	world
CNCc1scnc1C	20357699	PKCGXFXUGSQGTP-UHFFFAOYSA-N	142.227	1.171	0	50	ADAA	
COC(=O)[C@@H](N)c1ccccc1Cl	21983015	UTWOZNRDJNWTPS-QMMMGPOBSA-N	199.637	1.513	0	50	ADAA	in-vitro
C[S@@](=O)c1ccc(F)cc1	33835222	PQOHTVHAGPPTEE-JTQLQIEISA-N	158.197	1.563	0	50	ADAA	
CC(C)n1cncc1C=O	39078411	VGIWEUWQSDSUIF-UHFFFAOYSA-N	138.170	1.277	0	50	ADAA	in-vitro
Cc1nc(C2CC2)sc1CN	47218762	OEBPPYKNLBEGSR-UHFFFAOYSA-N	168.265	1.788	0	50	ADAA	
O=C1CCOc2cc(F)cc(F)c21	54931943	OJVRCPGUGZXUAP-UHFFFAOYSA-N	184.141	1.930	0	50	ADAA	
O=C1Nc2cc(F)cc(Cl)c2C1=O	75172955	VXDPVOKLIGCRAN-UHFFFAOYSA-N	199.568	1.614	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCC(F)(F)C1	76577932	DXLZFZGHXIZHFB-SCSAIBSYSA-N	150.124	1.506	0	50	ADAA	in-vitro
COc1ccc2c(ccn2O)n1	85477316	JDRVVWDKMHNZTC-UHFFFAOYSA-N	164.164	1.282	0	50	ADAA	in-vitro
Nc1cccc(OC(F)(F)F)n1	95933682	ANASNIOXOHMDMN-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	in-vitro
Cn1ncc2ccnc(Cl)c21	97446400	WMDXHWDXUZEKHR-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	
CC1(C)CCC(=O)[C@H]2O[C@@H]21	101008628	FUQGQRHDOMRUAA-RQJHMYQMSA-N	140.182	1.143	0	50	ADAA	
CCOC(=O)[C@@]1(C)CCCC[C@@H]1N	123845288	FFMOIXALYYOURC-WPRPVWTQSA-N	185.267	1.457	0	50	ADAA	
CC(C)=CC[C@@H]1CCCNC1=O	133798173	RYOBCTXLJHLKMI-VIFPVBQESA-N	167.252	1.869	0	50	ADAA	
CC[C@H]1NCC[C@H]1N1CCCCC1	575548034	AHNNHBYAZQYJBC-GHMZBOCLSA-N	182.311	1.613	0	50	ADAA	
C[C@@H]1CCC[C@](O)([C@@H](N)C2CC2)C1	958528368	NWEQPBXGQILJDF-DVVUODLYSA-N	183.295	1.665	0	50	ADAA	
CN[C@@H](c1ccccc1)C1(O)CCC1	1535645454	AAFFQRFHTHBMEG-NSHDSACASA-N	191.274	1.862	0	50	ADAA	
N[C@@H]1CCC2(CCC2)C1	1775956672	WQLYRCCYWHTJDX-SSDOTTSWSA-N	125.215	1.668	0	50	ADAA	
O=C(O)Cc1ccccc1Cl	156007	IUJAAIZKRJJZGQ-UHFFFAOYSA-N	170.595	1.967	0	50	ADAA	
Oc1cnc2ccccc2c1	191173	IQQDNMHUOLMLNJ-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	
CCC(=O)Nc1ccccc1C(=O)O	244490	CZERPPGRNIIZJK-UHFFFAOYSA-N	193.202	1.733	0	50	ADAA	biogenic,in-vitro
Cc1ccc(O)c(C(=O)O)c1	388280	DLGBEGBHXSAQOC-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	in-vitro
CN1Cc2ccccc2C[C@H]1C(=O)O	812779	SKFOSDNQLGCEHM-JTQLQIEISA-N	191.230	1.128	0	50	ADAA	biogenic,in-vitro
CCc1nc(C=O)c2ccccn12	1237973	VUOGFRNHRWUAJR-UHFFFAOYSA-N	174.203	1.709	0	50	ADAA	in-vitro
C1=C[C@@H]2CC[C@H]1C2	1590021	JFNLZVQOOSMTJK-KNVOCYPGSA-N	94.157	1.973	0	50	ADAA	in-vitro
CCOC(=O)Nc1nccs1	1673403	UGOCIZBVCIURJA-UHFFFAOYSA-N	172.209	1.712	0	50	ADAA	
CN(C)c1ccccc1C(=O)O	1677586	DVVXXHVHGGWWPE-UHFFFAOYSA-N	165.192	1.451	0	50	ADAA	
CC[C@H](C)CCO	1699998	IWTBVKIGCDZRPL-LURJTMIESA-N	102.177	1.415	0	50	ADAA	endogenous,in-man
O=C(O)CNc1ccccc1F	2140915	VCJRLZZBUWJOGG-UHFFFAOYSA-N	169.155	1.322	0	50	ADAA	
CC(C)=CCOC=O	2168242	ZCROFVOAWLRGFY-UHFFFAOYSA-N	114.144	1.126	0	50	ADAA	endogenous,in-man
CCN1CCC(C)CC1	2171744	JUHZIHYGDUXTFJ-UHFFFAOYSA-N	127.231	1.738	0	50	ADAA	
NCc1cccc(F)c1F	2545250	OHZUCDHZOHSBPZ-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	in-vitro
NC[C@@H]1COc2ccccc2C1	4207369	CLWNCRSSFMSHDL-MRVPVSSYSA-N	163.220	1.196	0	50	ADAA	in-vitro
O=C(O)c1cccc(-n2ccnc2)c1	4277343	WXHAKCASYYCJED-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
CC1=CC[C@@H](CO)CC1	5427167	TXBCFLDVMGKXEO-MRVPVSSYSA-N	126.199	1.725	0	50	ADAA	in-vitro
C[C@H]1CCOC1	6037606	LJPCNSSTRWGCMZ-YFKPBYRVSA-N	86.134	1.043	0	50	ADAA	
Cc1cnc(N)s1	8652421	GUABFMPMKJGSBQ-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CCO2	18557846	JNYKOGUXPNAUIB-UHFFFAOYSA-N	136.150	1.327	0	50	ADAA	in-vitro
CNCc1cc(-c2ccncc2)no1	19089227	USKLBLSFZPUWTR-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	in-vitro
CNCc1cccc(CN(C)C)c1	19090157	LKKKECARVKDIIH-UHFFFAOYSA-N	178.279	1.468	0	50	ADAA	
CC1(C)Oc2ccc(N)cc2NC1=O	20275374	SZYICLSWZHMIFL-UHFFFAOYSA-N	192.218	1.378	0	50	ADAA	in-vitro
CCc1nc2nc(C)cc(Cl)n2n1	22126794	RAYACWRGKMUCCP-UHFFFAOYSA-N	196.641	1.649	0	50	ADAA	
O=C1CC(=O)[C@@H]2CC=CC[C@H]12	34133146	DCLCESIIRIWAOV-KNVOCYPGSA-N	150.177	1.111	0	50	ADAA	
O=Cc1ccn2ccnc2c1	38532561	QUMWTXLNMLEBJH-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
CC1CCN(C2CC(N)C2)CC1	86662795	STISQCNKJBQVMB-UHFFFAOYSA-N	168.284	1.208	0	50	ADAA	
OC1CCC2(CCCN2)CC1	90714199	AVDBIOQGZJNXOS-UHFFFAOYSA-N	155.241	1.044	0	50	ADAA	
Nc1nc(Cl)ccc1C=O	91301471	IOLHHGBKOCKPCY-UHFFFAOYSA-N	156.572	1.130	0	50	ADAA	in-vitro
CC(C)CCn1nccc1O	157079947	JLWBIPMWYYLWPZ-UHFFFAOYSA-N	154.213	1.635	0	50	ADAA	
O=C1OCCC[C@H]1c1ccccn1	255189660	RGXGHADVCBAJNF-QMMMGPOBSA-N	177.203	1.502	0	50	ADAA	in-vitro
O=C(O)c1ocnc1C(F)F	306169425	GHVXGPSXLSMPMA-UHFFFAOYSA-N	163.079	1.310	0	50	ADAA	
O=C(N[C@@H]1CC=CCC1)N1CC(F)C1	335671655	ODMJFFLQYLRMKB-SECBINFHSA-N	198.241	1.458	0	50	ADAA	
NCc1ccc(-c2cc[nH]n2)s1	404828367	SETSCVHLBKARMA-UHFFFAOYSA-N	179.248	1.597	0	50	ADAA	
N[C@@H]1[C@H]2Cc3cc(F)ccc3[C@@H]21	521398430	GXQQKUOFTSWVRE-LPEHRKFASA-N	163.195	1.423	0	50	ADAA	
NC[C@H]1CCC[C@@H](C(F)(F)F)O1	669371597	JIFZIESCAUWHNQ-RITPCOANSA-N	183.173	1.445	0	50	ADAA	
COc1nc(Cl)cc(F)c1C=O	1536220561	VPMJOYJNPFCRHW-UHFFFAOYSA-N	189.573	1.695	0	50	ADAA	
O=C1CC[C@@H](CC(F)(F)F)CN1	1775955175	AZPZGXMWMXZVEO-YFKPBYRVSA-N	181.157	1.465	0	50	ADAA	
C=CC(=O)Nc1ccc2ncoc2c1	1969235552	BQKGZZCQGWECKX-UHFFFAOYSA-N	188.186	1.952	0	50	ADAA	
Cc1cc(OC(C)C)nc(N)n1	73322	SGSMTBSMVGCSHB-UHFFFAOYSA-N	167.212	1.154	0	50	ADAA	in-vitro
CCOC(=O)Cc1cc(O)ccc1O	410213	QTMILHTUDCGNJF-UHFFFAOYSA-N	196.202	1.203	0	50	ADAA	
CC[C@@H](CO)NCc1ccccc1F	808293	WDLIUSVZZOVBQW-JTQLQIEISA-N	197.253	1.686	0	50	ADAA	
CCN(CC)C/C=C/CCOC	2171125	GBJQVBXLTRYLAE-VOTSOKGWSA-N	171.284	1.921	0	50	ADAA	
COc1ccc(F)cc1CN	2528608	IYQIJUZZRLPXIL-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1ccccn1	3634118	LRCYOGDMXYPZAE-QMMMGPOBSA-N	150.225	1.232	0	50	ADAA	in-vitro
Oc1cccn2ccnc12	3880832	VPUDIWIKGNMSOL-UHFFFAOYSA-N	134.138	1.040	0	50	ADAA	in-vitro
CCc1cc(=O)[nH]c(SC)n1	4945266	CFUPNMSQAHZBJB-UHFFFAOYSA-N	170.237	1.054	0	50	ADAA	
Cc1ccccc1-c1nnc(O)o1	6557100	HNMIXYJTZWBBCA-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	
O=C(O)/C=C\I	6731754	IBFDLVHJHUMSAC-UPHRSURJSA-N	197.959	1.020	0	50	ADAA	
Cc1cc(C)cc(O[C@H](C)C(N)=O)c1	8498863	WAZPKQNXALZFDZ-SECBINFHSA-N	193.246	1.556	0	50	ADAA	
CCOC(=O)c1cc(C)n(CC)n1	9340986	UMXRSKKACFNPNO-UHFFFAOYSA-N	182.223	1.388	0	50	ADAA	in-vitro
CCSc1nc(C)c(C)c(=O)[nH]1	13597390	FWSSUAUZSSDSFF-UHFFFAOYSA-N	184.264	1.499	0	50	ADAA	
O=C(O)c1cnc2cc[nH]c2c1	14401099	QLGJLBPWOCDQQM-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	
Nc1nc2c(O)cccc2s1	17158381	PFQJPSASUCHKRO-UHFFFAOYSA-N	166.205	1.584	0	50	ADAA	in-vitro
Nc1n[nH]c2cccc(Cl)c12	18117130	QPLXQNVPEHUPTR-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H]2CCNC2)n1	19091014	QIHBXSYHLABMSM-SECBINFHSA-N	165.240	1.034	0	50	ADAA	in-vitro
C[C@H](N)C(=O)c1ccccc1	53165481	PUAQLLVFLMYYJJ-ZETCQYMHSA-N	149.193	1.217	0	50	ADAA	biogenic,in-man
O=C(O)c1c(F)cnc2[nH]ccc12	66054188	VMFMXSACNCIANC-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
OCc1ccc(F)s1	67802941	ANQLQOQLYYSYQP-UHFFFAOYSA-N	132.159	1.380	0	50	ADAA	in-vitro
CNc1cc(Br)ccn1	72204544	ZWIJDMCKZGENFF-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O[C@H]([C@@H]1CCCOC1)C(F)(F)F	82581926	SHAJQTRIUSHNPO-PHDIDXHHSA-N	184.157	1.336	0	50	ADAA	in-vitro
CCCn1nccc1Cl	95094214	RLFLQBNVRRIQLR-UHFFFAOYSA-N	144.605	1.947	0	50	ADAA	
Nc1c(O)cccc1OC(F)F	157527638	LAKAZMKFINZHMN-UHFFFAOYSA-N	175.134	1.576	0	50	ADAA	
CCOC(=O)c1c(C)cncc1F	230599500	MGQFWIMNXUOUPW-UHFFFAOYSA-N	183.182	1.706	0	50	ADAA	in-vitro
COc1c(C(F)(F)F)ccnc1O	238440717	GUHILXQAZYYRQX-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
Cc1nc(Cl)c(C(N)=O)c(C)c1C	238530109	UEDIDBHFDDKPFO-UHFFFAOYSA-N	198.653	1.759	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1C[C@@H](N)C1	248023623	KNRNVMUJMBOCRF-KNVOCYPGSA-N	171.240	1.065	0	50	ADAA	
O=Cc1ccn(C(F)(F)F)n1	575601579	JMRYVHPTBFDAIX-UHFFFAOYSA-N	164.086	1.172	0	50	ADAA	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21	584880013	VRYHORZDVRCACJ-PQFOHKHZSA-N	137.226	1.237	0	50	ADAA	
CC[C@]1(C)COCC[C@H]1N	1535647496	GSJZROUAFJPJQC-HTQZYQBOSA-N	143.230	1.150	0	50	ADAA	
C[C@H](N)C[C@H](C)C(F)F	1857778086	AVXUHOOTQSMSTM-WHFBIAKZSA-N	137.173	1.625	0	50	ADAA	
Cc1nc(C(N)=S)cs1	121471	DIOPPULTIGEDCB-UHFFFAOYSA-N	158.251	1.086	0	50	ADAA	in-vitro
Cc1cc(C)n2c(C)cc(=O)n2c1	408011	MPPKMAOPIAAPHZ-UHFFFAOYSA-N	176.219	1.324	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H](c2ccccc2)N1	1602744	SMWADGDVGCZIGK-ZJUUUORDSA-N	191.230	1.564	0	50	ADAA	
COc1cccc(C(C)=O)c1	1692471	BAYUSCHCCGXLAY-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	biogenic,in-vitro
Nc1nccc(-c2ccco2)n1	2388341	JTOGGBLTIHXWEH-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
Cc1ccn2c(=O)cc(C)nc2c1	2486706	PGSBLIOCWDIEIB-UHFFFAOYSA-N	174.203	1.311	0	50	ADAA	
CC1(C)[C@H]2C[C@@H]1[C@](C)(O)[C@H](O)C2	2539352	MOILFCKRQFQVFS-OORONAJNSA-N	170.252	1.164	0	50	ADAA	in-vitro
COc1ccc(F)cc1F	2539389	CRMJLJFDPNJIQA-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	in-vitro
c1coc([C@@H]2CCCN2)c1	2582574	LIFJPSLQRGQNMM-ZETCQYMHSA-N	137.182	1.704	0	50	ADAA	endogenous,in-man
NC[C@H]1C[C@@H]2C=C[C@H]1C2	5282970	XLBALIGLOMYEKN-GJMOJQLCSA-N	123.199	1.157	0	50	ADAA	
NCCCn1nccc1C1CC1	12357753	XLHPUYCMANUDIG-UHFFFAOYSA-N	165.240	1.109	0	50	ADAA	in-vitro
Fc1ccc2ocnc2c1	16159802	ZRMPAEOUOPNNPZ-UHFFFAOYSA-N	137.113	1.967	0	50	ADAA	in-vitro
C[C@@H](CO)CNCc1ccccc1	19094129	HJARAYMXDYVLBL-SNVBAGLBSA-N	179.263	1.405	0	50	ADAA	
O=C(O)Cc1ccc2cc[nH]c2c1	34404574	SWFCZJVRWYZLPW-UHFFFAOYSA-N	175.187	1.795	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)CNC2	38534737	WMIINIMCTOCKNL-UHFFFAOYSA-N	179.219	1.307	0	50	ADAA	in-vitro
NCc1ccc2c(c1)CCN2	40410141	FBQVWRQGESOMSI-UHFFFAOYSA-N	148.209	1.113	0	50	ADAA	
S=C1O[C@@H]2CC3CC(C3)C[C@H]2O1	45027934	DZFLLTWOAYAFMG-DWYQZRHDSA-N	184.260	1.875	0	50	ADAA	
CNc1ccc2cc[nH]c2n1	45328748	UTZFGAKTNKRZEJ-UHFFFAOYSA-N	147.181	1.605	0	50	ADAA	in-vitro
COC(=O)C(C)(C)C(F)(F)F	71257002	ZVXAFVCHEIPHDR-UHFFFAOYSA-N	170.130	1.748	0	50	ADAA	in-vitro
CCOc1ccc(O)cc1F	82587560	WGANANYZKYVOBZ-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](CN)C(CC)CC	87156121	RFGVYCGUMPSVIM-VIFPVBQESA-N	187.283	1.561	0	50	ADAA	
CN(C)C1(CN)CCCCC1	95351731	TYMAJBZHTKCAJJ-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
CC/N=c1\sccn1CC	101922147	USLLYQZCQJDAJK-FPLPWBNLSA-N	156.254	1.490	0	50	ADAA	
Oc1cccc2cnc(Cl)nc12	116727868	NFLGXMBUPVURGA-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
CCNc1ccc(C=O)c(O)c1	165927595	MXUJPZAMSOXMFL-UHFFFAOYSA-N	165.192	1.637	0	50	ADAA	
O=C(O)CCc1cccnc1Cl	166027907	FXKNTJOROSPHDO-UHFFFAOYSA-N	185.610	1.752	0	50	ADAA	
Cc1cc(CN)cc(N2CCCC2)n1	166507743	VDZGKAHVIGSGJD-UHFFFAOYSA-N	191.278	1.449	0	50	ADAA	in-vitro
OC[C@@H]1CCC[C@H](C(F)(F)F)N1	215085900	PUEGOKLWMVVZFX-NTSWFWBYSA-N	183.173	1.052	0	50	ADAA	in-vitro
CC1=C[C@@H]2C(=O)N[C@@H]2C=CC=CC1	254866396	HFUTVQMAIXIQOP-VHSXEESVSA-N	175.231	1.563	0	50	ADAA	
O=Cc1cc(F)cc(O)c1F	307034925	WDDYNPHKAMAEDE-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	
CC1(C)NC(=O)Nc2c(N)cccc21	606242788	KWUFCIWJGKEQPF-UHFFFAOYSA-N	191.234	1.639	0	50	ADAA	
Cc1cc(CNC(N)=S)ccc1F	1614621043	HIARWNYUSQBVBT-UHFFFAOYSA-N	198.266	1.467	0	50	ADAA	
O=C1C[C@H]2[C@H](C1)[C@H]1CC[C@H]2O1	1775956227	DBTUAUXFWKUZEM-RBXMUDONSA-N	152.193	1.143	0	50	ADAA	
Cc1nc(C(=O)O)cn1C(F)F	1857784749	DOOFHDZQYNKIBA-UHFFFAOYSA-N	176.122	1.285	0	50	ADAA	
C[C@@H]1CC[C@@H]2CN=C(N(C)C)N2C1	2325801825	XTPDWWHTOQKWNR-RKDXNWHRSA-N	181.283	1.018	0	50	ADAA	
O=C(O)c1ccc2[nH]ccc2c1	155656	IENZCGNHSIMFJE-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	in-vitro
CSc1ccccc1CO	391739	CYHMKGIVLYBEFY-UHFFFAOYSA-N	154.234	1.901	0	50	ADAA	in-vitro
CC(C)(C)Oc1ncccc1CN	1494966	YASWEPDVXCKCPE-UHFFFAOYSA-N	180.251	1.718	0	50	ADAA	in-vitro
CC/C=C/CC(=O)O	1634093	XXHDAWYDNSXJQM-ONEGZZNKSA-N	114.144	1.427	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C=Cc2ccccc21	1691222	KGWYICAEPBCRBL-SECBINFHSA-N	160.172	1.882	0	50	ADAA	in-vitro
COc1ccc([C@H](O)[C@@H](C)N)cc1	1707634	OAUQWSYUJGFNKY-GMSGAONNSA-N	181.235	1.076	0	50	ADAA	in-vitro
NCCSc1nc2ccccc2[nH]1	2024921	VRYQWOHUFXJQHB-UHFFFAOYSA-N	193.275	1.614	0	50	ADAA	
CCCCOC	2031625	CXBDYQVECUFKRK-UHFFFAOYSA-N	88.150	1.433	0	50	ADAA	in-vitro
CC(C)(O)CCC(C)(C)O	2504411	ZWNMRZQYWRLGMM-UHFFFAOYSA-N	146.230	1.308	0	50	ADAA	in-vitro
COc1cc(C=O)ccc1F	2512535	NALVGTOMKSKFFV-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
NC(=S)c1cccc(F)c1	2540604	JWJGEQSGAYIZRD-UHFFFAOYSA-N	155.197	1.460	0	50	ADAA	in-vitro
O=C(O)c1cccnc1N1CCCC1	2563883	DTUSJCJZQJAPGD-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
CC1(C)Nc2ccccc2NC1=O	3886454	RDKNTOVJVFYGPA-UHFFFAOYSA-N	176.219	1.829	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C(F)(F)F)C(=O)O1	4266603	QYTOOVCITOVYEL-IUYQGCFVSA-N	168.114	1.500	0	50	ADAA	
CC(C)OC=N	6049738	WTUJMUAZXUEIEM-UHFFFAOYSA-N	87.122	1.018	0	50	ADAA	
COCCOc1ccccc1C=O	9237554	VJJJRAXOBGTWAI-UHFFFAOYSA-N	180.203	1.524	0	50	ADAA	
COC(=O)C[C@@H](N)C1CCCCC1	15442061	QPIJOUZKOGIOFE-SECBINFHSA-N	185.267	1.457	0	50	ADAA	in-vitro
COCCc1cc(C)ccn1	15782002	AVLYVJIXCPQDTA-UHFFFAOYSA-N	151.209	1.579	0	50	ADAA	
CCN1CCC(NC(=O)C(C)C)CC1	16604065	NSZLHJRKSDTYEI-UHFFFAOYSA-N	198.310	1.243	0	50	ADAA	
Fc1ccc(C[C@H]2CCNC2)cc1	20417711	DOAKNLUWVTUZKA-SNVBAGLBSA-N	179.238	1.978	0	50	ADAA	in-vitro
CC(=O)OC1CCC(=O)CC1	21994755	YBMRTOLIRJUOPL-UHFFFAOYSA-N	156.181	1.061	0	50	ADAA	
O=C(NC1CC1)Oc1ccccc1	34113362	MGIODZWPWVYAOR-UHFFFAOYSA-N	177.203	1.937	0	50	ADAA	
Cc1cc(N)nc(Br)c1	35653805	ABYCTYJDRLQBMT-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
N[C@H]1C[C@@H]1c1ccc(F)cc1F	37381457	VGOOBWCLQZIMCR-APPZFPTMSA-N	169.174	1.779	0	50	ADAA	
Nc1snc2c1CCC2	39326082	PQLLGFHUNXLZCZ-UHFFFAOYSA-N	140.211	1.214	0	50	ADAA	in-vitro
COC(=O)CCNc1ccc(O)cc1	39988314	UABLHBNVYKMVKQ-UHFFFAOYSA-N	195.218	1.367	0	50	ADAA	in-vitro
COc1cc2c(=O)[nH]cnc2cc1F	95707261	FKPZPNBUKLAYAF-UHFFFAOYSA-N	194.165	1.071	0	50	ADAA	in-vitro
O=C1OC[C@H]2C[C@]12c1ccccc1	100015418	WZGFIZUMKYUMRN-MWLCHTKSSA-N	174.199	1.501	0	50	ADAA	
CC[C@@H](O)c1cccc(C(=O)O)c1	138389579	OJWUBWBZKGEFCQ-SECBINFHSA-N	180.203	1.828	0	50	ADAA	
NC(=O)c1[nH]c2ccccc2c1Cl	146122030	BNCSGADNSKBSJU-UHFFFAOYSA-N	194.621	1.920	0	50	ADAA	
c1cc2c(c(-c3ncc[nH]3)c1)OCO2	147280731	IXVLHFCWEZXEBA-UHFFFAOYSA-N	188.186	1.805	0	50	ADAA	
Cc1c[nH]c2ncc(C(=O)O)cc12	206019829	WZWMYWSNNVONBA-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
CSc1ncc2c(n1)CCC2	225798361	IFQZZMKLFMUHRW-UHFFFAOYSA-N	166.249	1.687	0	50	ADAA	
C[C@H]1CC[C@@H](CO)CC1	238483660	OSINZLLLLCUKJH-ZKCHVHJHSA-N	128.215	1.805	0	50	ADAA	
Cc1onc2cc(C=O)ccc12	258431791	DBDUMFDDXMUMEK-UHFFFAOYSA-N	161.160	1.949	0	50	ADAA	
C[C@]1(C(F)(F)F)CCCNC1	258565336	QXXGUHJGQNGOJJ-LURJTMIESA-N	167.174	1.938	0	50	ADAA	
CCCCn1ccc(C)nc1=O	300775374	SELRKLDHIQYPTI-UHFFFAOYSA-N	166.224	1.352	0	50	ADAA	
C[C@@H]1C[C@@H](O)CN1c1ncccc1F	306758628	ULNHDKVYABHCEJ-HTQZYQBOSA-N	196.225	1.180	0	50	ADAA	
Cc1cc(N2CCC[C@H](F)C2)ncn1	336571393	VTGBCABWDINGTR-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
C[C@H]1CCCN(C2CC(C(=O)O)C2)C1	725376806	DOPCWALXCWKZCH-IDKOKCKLSA-N	197.278	1.582	0	50	ADAA	
OC[C@@]1(C(F)(F)F)CC=CCO1	1535645598	KJPKFERYVCFXTH-ZCFIWIBFSA-N	182.141	1.256	0	50	ADAA	
CN1CCC(O)(c2ccccc2)CC1	50912	JVMCZMQYJIRKRV-UHFFFAOYSA-N	191.274	1.600	0	50	ADAA	in-vitro
COC(=O)c1cccc(C(=O)OC)c1	61511	VNGOYPQMJFJDLV-UHFFFAOYSA-N	194.186	1.260	0	50	ADAA	biogenic
Nc1ccc2[nH]ncc2c1	152290	XBTOSRUBOXQWBO-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
C=COC(=O)CCCC	1665007	BLZSRIYYOIZLJL-UHFFFAOYSA-N	128.171	1.863	0	50	ADAA	
Fc1nnc(F)n1-c1ccccc1	2540277	FKGGDKSPULKHES-UHFFFAOYSA-N	181.145	1.546	0	50	ADAA	in-vitro
NC[C@H](O)c1cc2ccccc2s1	4240052	DBAUVLAWSVALIA-QMMMGPOBSA-N	193.271	1.893	0	50	ADAA	in-vitro
Oc1ccc(-c2cccnc2)nn1	8768983	OQYCHIKONQFIQO-UHFFFAOYSA-N	173.175	1.244	0	50	ADAA	in-vitro
CCNCc1ccc(O)cc1	11920609	QXPDGPSSMVINMG-UHFFFAOYSA-N	151.209	1.502	0	50	ADAA	in-vitro
CSc1ccccc1OCC(=O)O	14007639	FMIXTGCPNDLWNP-UHFFFAOYSA-N	198.243	1.872	0	50	ADAA	in-vitro
Cc1cnccc1CCCO	15781491	RHIAAWLXEDXJCS-UHFFFAOYSA-N	151.209	1.315	0	50	ADAA	
Cc1cc(=O)[nH]c(-c2ccccc2)n1	18061431	BQXCSFIZYMLIAU-UHFFFAOYSA-N	186.214	1.745	0	50	ADAA	in-vitro
CCCC(CO)(CO)CCC	19075552	VDSSCEGRDWUQAP-UHFFFAOYSA-N	160.257	1.558	0	50	ADAA	in-vitro
Cc1ncsc1CCCN	19088318	RLXNSYFCHGOIHX-UHFFFAOYSA-N	156.254	1.343	0	50	ADAA	in-vitro
O=Cc1ccc(C(F)(F)F)cn1	19738649	JJDDVGAESNBKMY-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
Brc1ccc2[nH]nnc2c1	19859472	BQCIJWPKDPZNHD-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
N[C@H]1CCCc2cc(O)ccc21	34206220	OGCNDVHUWVSJRM-JTQLQIEISA-N	163.220	1.728	0	50	ADAA	
c1ccc(C[C@H]2NCCCO2)cc1	62152583	NUABBZBIWFYJSF-NSHDSACASA-N	177.247	1.565	0	50	ADAA	
CCC[C@@]1(C(=O)OC)CCCNC1	62870782	HUUTZPCUFMIMEB-SNVBAGLBSA-N	185.267	1.329	0	50	ADAA	
C=Cc1ncccc1C(=O)OC	98086103	NAZOSVZGLIDALI-UHFFFAOYSA-N	163.176	1.511	0	50	ADAA	
Cc1cc2c(=O)n(C)cnc2cc1F	143990410	ZZZQEAGECNQCCK-UHFFFAOYSA-N	192.193	1.381	0	50	ADAA	
CCN1CC(=O)c2ccccc2C1	196520516	HURHLYYHZVNWPW-UHFFFAOYSA-N	175.231	1.705	0	50	ADAA	
COC(=O)c1nc(OC)ccc1C	238354691	JFXOPGZAIIYRAC-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	
O[C@@H]1C[C@]23CCCC[C@@]24C[C@H]1O[C@@H]4C3	248069125	XLYVOHFFYUQWDE-JCIQBVFBSA-N	194.274	1.859	0	50	ADAA	
N[C@H]1CC[C@H](NC2CCCC2)CC1	255189447	PXTZJZPAWMCUPA-HOMQSWHASA-N	182.311	1.789	0	50	ADAA	
O=C(O)[C@@H]1CCc2ccccc2O1	163772	SFLFCQJQOIZMHF-VIFPVBQESA-N	178.187	1.465	0	50	ADAA	in-vitro
O=C(O)c1ccc(OC(F)F)cc1	167196	BSNNYLYELGBSBA-UHFFFAOYSA-N	188.129	1.986	0	50	ADAA	in-vitro
C1CCN(C2=NCCS2)CC1	172809	CYTVJMKDTUSULK-UHFFFAOYSA-N	170.281	1.575	0	50	ADAA	
COc1ccc(NCC(=O)O)cc1	269336	NJVJSULZTHOJGT-UHFFFAOYSA-N	181.191	1.192	0	50	ADAA	
CO[C@@H]1Cc2ccccc2[C@@H]1O	1665471	HHDAJAIRUMQKGP-ZJUUUORDSA-N	164.204	1.291	0	50	ADAA	
CCC[C@@H](N)[C@H](O)c1ccccc1	1707602	JBCQBAFOLVIDBV-GHMZBOCLSA-N	179.263	1.847	0	50	ADAA	in-vitro
CCc1ccccc1NC(=O)CNC	2647833	DVNOAECEMGEQKP-UHFFFAOYSA-N	192.262	1.407	0	50	ADAA	in-vitro
CC[C@H](C)NCc1ccncc1	5823236	CPSUFMPNNGXEMJ-VIFPVBQESA-N	164.252	1.970	0	50	ADAA	in-vitro
COc1ccc2[nH]c(=O)cc(C)c2c1	8579655	VGQWDNJRHAWUNX-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	
COc1cccc(F)c1CN	8698354	JCXMQSDLDAJYMF-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
Cc1nnc(-c2ccc(C=O)cc2)o1	14989043	MPECIJQJPPLBGV-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	in-vitro
CNCCCc1c(C)nn(C)c1C	18052646	PYEQQDLYLMQKHW-UHFFFAOYSA-N	181.283	1.189	0	50	ADAA	in-vitro
N[C@H]1CCCCCC[C@H]1C(=O)O	25720374	RNDBJXMOBPVFAS-SFYZADRCSA-N	171.240	1.369	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccsc1	26896163	ZBUKIESAKFXOHF-NSCUHMNNSA-N	168.217	1.934	0	50	ADAA	in-vitro
CCC(CC)N[C@H](C)c1nncn1C	37017300	UAUGLAAPQAKQHF-MRVPVSSYSA-N	196.298	1.654	0	50	ADAA	
CCOC(=O)CC(C)(F)F	39254959	JSMRUPPAFDYIRD-UHFFFAOYSA-N	152.140	1.595	0	50	ADAA	
Cc1noc(C)c1Cl	42384289	JTJWPHJWCFVTMS-UHFFFAOYSA-N	131.562	1.945	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CC[C@@H](C)C1=O	43214828	ZSLFZZGDVRCOKL-SFYZADRCSA-N	184.235	1.555	0	50	ADAA	
CC[C@H]1CC[C@@H](C)N(CCCN)C1	71773315	QYXCDNMLYSGHSF-MNOVXSKESA-N	184.327	1.846	0	50	ADAA	
CCC(CC)OCC(=O)O	74938108	PRWBVHWCYMYORG-UHFFFAOYSA-N	146.186	1.276	0	50	ADAA	
Cc1nn(C)c2ccc(N)cc12	82850318	OYNYFPQRPFDYEK-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
Cn1ncc2c1CCC[C@@H]2CCO	87493658	XGXFTDBRTANYKO-MRVPVSSYSA-N	180.251	1.222	0	50	ADAA	
C[C@]1(O)C[C@@H]2C=CC=C[C@H]3[C@@H]1[C@H]23	104278352	AJGYVRXFOJUVIG-LXUNUROVSA-N	162.232	1.746	0	50	ADAA	
CCC(F)(F)C(=O)C(=O)OF	113292175	SCHAYLSJHSXNNG-UHFFFAOYSA-N	170.086	1.029	0	50	ADAA	
CC(=O)N1CCCSC1=S	196103015	ANLNRCZHGALMDI-UHFFFAOYSA-N	175.278	1.257	0	50	ADAA	
NCCCCC(F)F	196642886	PZURDJRXXCQKLZ-UHFFFAOYSA-N	123.146	1.381	0	50	ADAA	
CO[C@@H](CO)C1CCCC1	258460259	GXZCXEDTELVBAG-QMMMGPOBSA-N	144.214	1.184	0	50	ADAA	
NC1Cc2cscc2C1	1772799802	OYEAOAFVHXVTHY-UHFFFAOYSA-N	139.223	1.174	0	50	ADAA	
CC(=O)c1cccc(O)c1	157435	LUJMEECXHPYQOF-UHFFFAOYSA-N	136.150	1.595	0	50	ADAA	in-vitro
COC(=O)CCOc1ccccc1	393935	VOLURMJMDOHTGE-UHFFFAOYSA-N	180.203	1.629	0	50	ADAA	in-vitro
c1ccccc1	967532	UHOVQNZJYSORNB-UHFFFAOYSA-N	78.114	1.687	0	50	ADAA	in-man,metabolite
CC/C=C/C(=O)O	1634091	YIYBQIKDCADOSF-ONEGZZNKSA-N	100.117	1.037	0	50	ADAA	endogenous,in-man
O=Cc1c(O)cccc1F	2572868	FZIBGCDUHZBOLA-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1ccc(OC)cc1	3604299	MQUIHBQDYYAEMH-MRVPVSSYSA-N	193.246	1.486	0	50	ADAA	in-man
CSC[C@H]1CCCCN1	4234868	NTOYFGGZHVMPOV-SSDOTTSWSA-N	145.271	1.492	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)CC(C)(C)C1=O	4521894	HVHHZSFNAYSPSA-ZCFIWIBFSA-N	154.209	1.581	0	50	ADAA	endogenous,in-man
Nc1nnc2c(n1)[nH]c1ccccc12	4737130	ASGZIQFYJJFISO-UHFFFAOYSA-N	185.190	1.088	0	50	ADAA	
CNC[C@@H]1Cc2ccccc2O1	5700620	XVGKHRKVBNBRDF-VIFPVBQESA-N	163.220	1.210	0	50	ADAA	in-vitro
CC(C)Oc1cccc(CO)c1	9280642	RUGUAVWZSRINHW-UHFFFAOYSA-N	166.220	1.966	0	50	ADAA	in-vitro
Cc1nc2sccn2c1C=O	11535677	MCWDDAAVFNMHKO-UHFFFAOYSA-N	166.205	1.517	0	50	ADAA	in-vitro
O=C(O)CCNC1CCCCC1	12363224	ATFRXUJCSMOJPH-UHFFFAOYSA-N	171.240	1.383	0	50	ADAA	
O=C(O)[C@@H]1NCC[C@H]2CCCC[C@@H]21	12955325	VVWUWTAURHNLGY-HRDYMLBCSA-N	183.251	1.239	0	50	ADAA	
NCc1sccc1Cl	15021039	DLUFGSSNIBZCNZ-UHFFFAOYSA-N	147.630	1.860	0	50	ADAA	in-vitro
CCOC(=O)c1nc(C)sc1N	15809741	HNDBOQZBZYRXMF-UHFFFAOYSA-N	186.236	1.210	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(Cl)c(N)c1	16123917	XDJOZRQUCQQBCH-UHFFFAOYSA-N	199.637	1.638	0	50	ADAA	in-vitro
Cc1c[n+]2ccccc2n1C	16512400	VBMAESVNWQFMMD-UHFFFAOYSA-N	147.201	1.072	0	50	ADAA	
Cc1scnc1C(=O)O	20357791	OIWNDJQQIMISPC-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
Cc1c(N)cc(C(=O)O)cc1F	21982616	AGSFFMYPNCKQCN-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	in-vitro
O=C(O)c1cncnc1C(F)(F)F	26461816	OQHVVOYDDRBQRI-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	in-vitro
Clc1ccnc(N2CCCC2)n1	38950130	ZJLJJVGPLBMEPQ-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
COCOc1ccc(C)cc1	75629542	NLFDUCHXFFKPPW-UHFFFAOYSA-N	152.193	1.978	0	50	ADAA	
COC(=O)[C@@H]1CCC(=O)CC1(C)C	75824258	VNJMCDQYRCNFIM-QMMMGPOBSA-N	184.235	1.555	0	50	ADAA	in-vitro
OCc1nc(Br)cs1	85210689	FLYOCGYCIHPZRF-UHFFFAOYSA-N	194.053	1.398	0	50	ADAA	in-vitro
OCc1ccc(Cl)cc1CO	91305618	ARSFSTVKMONOTE-UHFFFAOYSA-N	172.611	1.325	0	50	ADAA	in-vitro
C[S@@](=O)CCc1ccccn1	95918166	FSDLCXBZJAANKQ-NSHDSACASA-N	169.249	1.003	0	50	ADAA	
O=Cc1cc(CCO)ccc1Cl	115652015	FRYOSOYWOQOMNO-UHFFFAOYSA-N	184.622	1.687	0	50	ADAA	
CCOC(=O)c1nc(C)nn1C(C)C	116315199	DECOLNWFMFNEET-UHFFFAOYSA-N	197.238	1.344	0	50	ADAA	in-vitro
O=C(O)c1ccncc1OCC1CC1	166129891	CXPGJEFYGWXEHJ-UHFFFAOYSA-N	193.202	1.569	0	50	ADAA	
COC(=O)c1cc(C)c(C(=O)O)o1	261239260	ZBQYTPBUOHHTKY-UHFFFAOYSA-N	184.147	1.073	0	50	ADAA	
FC(F)(F)C1CC2(CNC2)C1	306301201	ICNKWUOOTHTJOO-UHFFFAOYSA-N	165.158	1.548	0	50	ADAA	
C[n+]1ccn(C2CCCCC2)c1	526051553	OMNWPEFAJWBKTQ-UHFFFAOYSA-N	165.260	1.818	0	50	ADAA	
C[C@@H]1C[C@@H](C2CCCCC2)NC[C@H]1N	757211866	KLEMZLQCOSMVMW-JLLWLGSASA-N	196.338	1.892	0	50	ADAA	
O=Cc1ccn([C@@H]2CC2(F)F)n1	1554770522	RTFVCOKLKPRKIY-ZCFIWIBFSA-N	172.134	1.276	0	50	ADAA	
COc1ncc(C)cc1CCC(=O)O	1772572666	QJDSMGIGOVETOZ-UHFFFAOYSA-N	195.218	1.416	0	50	ADAA	
COc1ccc2c(ccc[n+]2[O-])c1	74150	BWEGRKPOJXNZSK-UHFFFAOYSA-N	175.187	1.482	0	50	ADAA	
CC(C)c1ncc[nH]1	389816	FUOZJYASZOSONT-UHFFFAOYSA-N	110.160	1.533	0	50	ADAA	in-vitro
C[C@@H](N)c1cccs1	556235	LYJBVRVJQXVVPI-RXMQYKEDSA-N	127.212	1.768	0	50	ADAA	in-vitro
Nc1cc(C(=O)O)ccc1F	1715589	WFSPEVFSRUTRCN-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
CCc1cncc(C)n1	2019417	RAFHQTNQEZECFL-UHFFFAOYSA-N	122.171	1.347	0	50	ADAA	endogenous,in-man
c1ccoc1	2041074	YLQBMQCUIZJEEH-UHFFFAOYSA-N	68.075	1.280	0	50	ADAA	endogenous,in-man
CCCC(=O)O[C@H](C)C(C)=O	2510279	LJDWJXUIGKSETE-SSDOTTSWSA-N	158.197	1.307	0	50	ADAA	endogenous,in-man
COc1ccccc1CC(C)=O	2534746	GMBFNZCPZFVKAT-UHFFFAOYSA-N	164.204	1.827	0	50	ADAA	in-vitro
COCOc1ccc(C(C)=O)cc1	3080692	COTFBXSDYIBTBH-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	
CC(=O)CC(=O)CC(C)C	4262605	IGMOYJSFRIASIE-UHFFFAOYSA-N	142.198	1.581	0	50	ADAA	
CCCNC(C)C	5647813	VLSTXUUYLIALPB-UHFFFAOYSA-N	101.193	1.394	0	50	ADAA	in-vitro
CCC(=O)Nc1ccc(C)cc1N	8703498	DPYFFXWTKMHLIA-UHFFFAOYSA-N	178.235	1.926	0	50	ADAA	in-vitro
CC(C)CN1CCC(C(=O)O)CC1	8727475	YMUSMYLWAKSOCO-UHFFFAOYSA-N	185.267	1.439	0	50	ADAA	in-vitro
O=C1CCCC[C@H]1F	12359142	VQYOFTVCYSPHPG-RXMQYKEDSA-N	116.135	1.468	0	50	ADAA	in-vitro
CSc1ccc([C@H](N)CO)cc1	12404594	SISQHIHFZXIWAT-SECBINFHSA-N	183.276	1.401	0	50	ADAA	in-vitro
OC[C@H]1C2CCC(CC2)[C@H]1CO	15848206	CPIZOXNOIVZVGA-OXYCZDQYSA-N	170.252	1.023	0	50	ADAA	
Oc1ccc2c(c1)NCC2	18530148	JWLQULBRUJIEHY-UHFFFAOYSA-N	135.166	1.360	0	50	ADAA	
OCc1cc(-c2ccccc2)n[nH]1	19045430	QWRIGBFLNPXQDK-UHFFFAOYSA-N	174.203	1.569	0	50	ADAA	in-vitro
C[C@H]1CCCNCC1	35359193	WKZHYWWKUYGHKO-ZETCQYMHSA-N	113.204	1.396	0	50	ADAA	in-vitro
CCOc1ccc(F)c(O)c1	39059856	KKUNNTMPQKRXHF-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	
Cc1cc(O)cnc1Cl	39316979	UGDSWVXJJFIVAH-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
NCc1ncc(Cl)cc1F	66322846	VJWGDXIMZSUCJE-UHFFFAOYSA-N	160.579	1.333	0	50	ADAA	in-vitro
COC(=O)c1nc2ccc(C)cc2[nH]1	71624218	ZJPXKSQYIZRJIJ-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	in-vitro
O=C(O)c1ccnc2c1OCCC2	77011161	WWRKLFILMFKNIN-UHFFFAOYSA-N	179.175	1.105	0	50	ADAA	
CCOC(=O)c1cnc2sccn12	79052341	YVUGUFMTQJLGPE-UHFFFAOYSA-N	196.231	1.573	0	50	ADAA	
O=Cc1cc(F)c(F)cc1[N+](=O)[O-]	115220846	ZDBVXHXVYPVPQT-UHFFFAOYSA-N	187.101	1.686	0	50	ADAA	in-vitro
c1cnc2c(c1)COC21CCNCC1	116601794	BVROHWVEAHLAOW-UHFFFAOYSA-N	190.246	1.191	0	50	ADAA	
ONc1cc2ccccc2c(NO)n1	144643479	UVUTYYYETLEJHS-UHFFFAOYSA-N	191.190	1.837	0	50	ADAA	
CC(C)[C@H]1COC(=C2C=CC=C2)N1	196759392	QTVRQKAHGPLJAF-SNVBAGLBSA-N	177.247	1.968	0	50	ADAA	
Cc1cc(F)cc(F)c1C(N)=O	222704061	DPSFYZLQLJRACW-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
OCC12CCCC(CO)(CC1)CC2	306145745	OZFXLWYQSHNCIQ-UHFFFAOYSA-N	184.279	1.702	0	50	ADAA	
C=CC(=O)NC[C@H]1CCCSC1	306680966	MOLCMXAOCNJBQH-MRVPVSSYSA-N	185.292	1.432	0	50	ADAA	
COc1cc(O)cc(O)c1	1451	HDVRLUFGYQYLFJ-UHFFFAOYSA-N	140.138	1.106	0	50	ADAA	biogenic,in-man
CC(C)(CC(=O)O)n1cccc1	154283	FVUKITSPMXBMLI-UHFFFAOYSA-N	167.208	1.698	0	50	ADAA	in-vitro
O=C(c1ccccc1)n1ccnc1	156192	JEGIFBGJZPYMJS-UHFFFAOYSA-N	172.187	1.572	0	50	ADAA	in-vitro
OCCc1nc2cc(Cl)ccc2[nH]1	335752	IZTRYOXAYPCDAP-UHFFFAOYSA-N	196.637	1.751	0	50	ADAA	in-vitro
Nc1ccc(/C=C/C(=O)O)cc1	1577028	JOLPMPPNHIACPD-ZZXKWVIFSA-N	163.176	1.367	0	50	ADAA	in-vitro
OC[C@H]1C[C@H]2C=C[C@@H]1C2	1595413	LUMNWCHHXDUKFI-XLPZGREQSA-N	124.183	1.191	0	50	ADAA	
CC[C@@H](C)[C@H](C)O	1598473	ZXNBBWHRUSXUFZ-RITPCOANSA-N	102.177	1.413	0	50	ADAA	in-vitro
CCN(CC)c1ccccn1	1656256	XRPITCBWOUOJTH-UHFFFAOYSA-N	150.225	1.928	0	50	ADAA	in-vitro
CCOC(C)C	2031650	XSJVWZAETSBXKU-UHFFFAOYSA-N	88.150	1.431	0	50	ADAA	
Cc1ccc(CO)c(F)c1F	2382367	DQSLGRQGXKEAKS-UHFFFAOYSA-N	158.147	1.766	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)CC(=O)O)cc1	2701458	BMKFYQZTVRBBDO-UHFFFAOYSA-N	193.202	1.408	0	50	ADAA	in-vitro
C[C@@]1(O)COc2ccccc2O1	3897312	HFJSLKSYNBUEIM-VIFPVBQESA-N	166.176	1.166	0	50	ADAA	
Oc1nnc(O)c(Cl)c1Cl	4085961	VNYHXKVIOVXVDB-UHFFFAOYSA-N	180.978	1.195	0	50	ADAA	in-vitro
COC[C@H](C)N[C@@H]1CCSC1	4996406	KTZJJEXSRMYNJO-JGVFFNPUSA-N	175.297	1.116	0	50	ADAA	
CNC(=O)NCc1cccc(OC)c1	9875429	RLENMKJJBDNGKI-UHFFFAOYSA-N	194.234	1.124	0	50	ADAA	
C1CC(OCC2CC2)CCN1	12137813	IUAHQKOAIKIXFW-UHFFFAOYSA-N	155.241	1.165	0	50	ADAA	in-vitro
CN[C@@H](C(=O)O)c1ccc(OC)cc1	13354086	DUNREJCWEJQCBC-SECBINFHSA-N	195.218	1.040	0	50	ADAA	in-vitro
O=C(O)Cc1ncccc1Cl	15684463	SAIMEUZXAQIFDD-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
CCCNC(=O)c1ccc(Cl)nc1	16576866	CFWYGEMTTSEELO-UHFFFAOYSA-N	198.653	1.875	0	50	ADAA	in-vitro
c1csc(CN2CCNCC2)c1	19702283	XTAPGYLDPZMKRN-UHFFFAOYSA-N	182.292	1.153	0	50	ADAA	in-vitro
CCCCOC(=O)CCCN	27733371	YTMCEWHSHANFEP-UHFFFAOYSA-N	159.229	1.069	0	50	ADAA	
COc1cnccc1C(C)=O	39069574	GQTWZLYQSMCSSU-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@@]1(O)CCCO	43762871	CWIYSBHFFPABAG-VHSXEESVSA-N	172.268	1.700	0	50	ADAA	
CN1C(=O)[C@H]2CCC=CCC[C@H]21	45027679	KMMWDBIELHXQQH-DTWKUNHWSA-N	165.236	1.573	0	50	ADAA	
O=S1(=O)C=CCc2ccccc2C1	45027755	IJMVYUVBYJDXPO-UHFFFAOYSA-N	194.255	1.671	0	50	ADAA	
O=Cc1c[nH]c(=O)c2ccccc12	45328736	NQYUPIHTJCUWKA-UHFFFAOYSA-N	173.171	1.341	0	50	ADAA	
CN(C)C(=O)c1c(F)cccc1F	58299987	ZJVFBWLHHOXGRO-UHFFFAOYSA-N	185.173	1.667	0	50	ADAA	in-vitro
C=COC(OCC)OCC	71773544	AOYJISNQMSDAHR-UHFFFAOYSA-N	146.186	1.503	0	50	ADAA	
C[C@@H]1CNCCC[C@H]1C	80264407	BHFDQNIUOIAOMM-HTQZYQBOSA-N	127.231	1.642	0	50	ADAA	
Cc1cnc(Cl)cc1O	90225727	GOUISLIKOIBJMR-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	
CC1(C)[C@H]2C[C@H](O)[C@@](C)(C2)[C@@H]1O	100697479	SFMYDIVCMBFYJG-QHOPCYEYSA-N	170.252	1.164	0	50	ADAA	
Cc1noc(-c2ccc(N)cn2)n1	128410209	SMKOOXNQYHVCAF-UHFFFAOYSA-N	176.179	1.022	0	50	ADAA	
C[C@@H]1COc2ccccc2[C@H]1C(=O)O	168112161	TWCPHIMFILAPOL-XCBNKYQSSA-N	192.214	1.883	0	50	ADAA	
CCOC(=O)[C@H](CO)CC(C)(C)C	238251752	XJDRYDWLAXOYMK-QMMMGPOBSA-N	188.267	1.594	0	50	ADAA	
COC[C@]1(N)CC=CCC1	307104874	BJRYPSJURUNWQK-QMMMGPOBSA-N	141.214	1.070	0	50	ADAA	
COC(=O)/C=C\c1cncc(F)c1	388790936	LUVWSGIMPIFCBE-IHWYPQMZSA-N	181.166	1.407	0	50	ADAA	
CCO[C@@H]1CCNC1(C)C	601012430	HRLZXIVWECAUEW-SSDOTTSWSA-N	143.230	1.163	0	50	ADAA	
CC(=O)Nc1ccc2c(c1)OC[C@H]2N	713771745	LHXFKVKFODJKFW-SECBINFHSA-N	192.218	1.037	0	50	ADAA	
C=CC(=O)NC(C)(C)[C@@H]1CCCCO1	1262556281	GVFXSFLPWYWDRG-VIFPVBQESA-N	197.278	1.636	0	50	ADAA	
Fc1cccc(F)n1	388533	MBTGBRYMJKYYOE-UHFFFAOYSA-N	115.082	1.360	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(F)c(F)c1	409809	PSXXZHPJADTUNB-UHFFFAOYSA-N	171.146	1.923	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@H](O)[C@@H](N)CCO2	1560555	ZGNVTNRACNXYEB-ONGXEEELSA-N	193.246	1.138	0	50	ADAA	
CCOC(=O)C(=O)c1ccccc1	1866976	QKLCQKPAECHXCQ-UHFFFAOYSA-N	178.187	1.432	0	50	ADAA	in-vitro
Fc1cccc2nonc12	2576406	QKZQJBBZKDVVFI-UHFFFAOYSA-N	138.101	1.362	0	50	ADAA	in-vitro
NC(=O)c1c[nH]c2ccccc12	2835905	LSGKMZLPZFPAIN-UHFFFAOYSA-N	160.176	1.267	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1C[C@@H](C)O[C@@H](C)O1	4976151	PHMNXPYGVPEQSJ-NJUXHZRNSA-N	174.196	1.047	0	50	ADAA	in-vitro
OCc1ccc(Cn2ccnc2)cc1	12370277	FSLVBXCLXDGFRE-UHFFFAOYSA-N	188.230	1.424	0	50	ADAA	in-vivo
O=C1NCCCc2ccccc21	12650577	WWQPGNZHJFFKRW-UHFFFAOYSA-N	161.204	1.363	0	50	ADAA	in-vitro
CN(C)[C@H](C(=O)O)c1ccc(F)cc1	13483632	HPWYTTSVBAFXAB-VIFPVBQESA-N	197.209	1.513	0	50	ADAA	in-vitro
O=Cc1c[nH]c2ccc(O)cc12	14455604	MACGYEHQAHCRRD-UHFFFAOYSA-N	161.160	1.686	0	50	ADAA	in-vitro
O=C1CCN(C(=O)c2ccco2)CC1	19475569	OOHYAFZVSIYUTB-UHFFFAOYSA-N	193.202	1.085	0	50	ADAA	in-vitro
Nc1cc(F)cc(F)c1C(=O)O	20475936	TWSZCEBPTKBNBR-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
CCOc1cccc(C(=O)O)c1O	20593692	PKYUNJWBVAXPMG-UHFFFAOYSA-N	182.175	1.489	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCN(CC)CC1	22586936	ZVNSMJWDRUXHOX-NYYWCZLTSA-N	182.311	1.590	0	50	ADAA	
O=C(O)c1ccn2nccc2c1	34596451	PKBWKZMOZIZGJB-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
C[C@H](C(=O)O)c1cccnc1	38972961	RVSGAPGURIPIFA-LURJTMIESA-N	151.165	1.270	0	50	ADAA	in-vitro
Nc1cc(F)c(N)c(F)c1F	39088949	DJOVAUMVUZNCRR-UHFFFAOYSA-N	162.114	1.268	0	50	ADAA	
CN1CCCC2(CCNCC2)C1	67425163	BIEJYKKRBBVADH-UHFFFAOYSA-N	168.284	1.082	0	50	ADAA	
COC(=O)c1ccc(Cl)nc1N	71788969	JEIXBBIBJBCFBI-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
COC(=O)[C@H]1Cc2ccccc21	85577402	XWGYSWFRKUQSLL-VIFPVBQESA-N	162.188	1.499	0	50	ADAA	
CC[C@H]1CCC(=O)[C@@H](C(=O)OC)C1	86657923	ALFBHYHEMIFTHR-YUMQZZPRSA-N	184.235	1.555	0	50	ADAA	
Cc1cc2oc(N)nc2cc1C(=O)O	97757422	YBOZBODFGVLENQ-UHFFFAOYSA-N	192.174	1.417	0	50	ADAA	
O=C1O[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2O1	100969184	QQMUMNUFDIFJHZ-DKXJUACHSA-N	166.176	1.486	0	50	ADAA	
BrB1Oc2ccccc2O1	170154584	SAILTPCYIYNOEL-UHFFFAOYSA-N	198.812	1.838	0	50	ADAA	
Nc1ccc(F)c(C(F)(F)F)n1	238595174	STNVKTLONXCIDA-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
Oc1cc(C(F)(F)F)cnc1F	238660089	VMYZGMHVHZWGBA-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
CC(C)n1nccc1[C@@H]1OCC[C@H]1N	238853387	JOFRKRVKFQLQIU-PSASIEDQSA-N	195.266	1.253	0	50	ADAA	
O=C(O)c1ncoc1[C@H]1CCCCN1	253185614	QIZGODMHDYCVQK-ZCFIWIBFSA-N	196.206	1.187	0	50	ADAA	
COc1ccc(CNC(=O)S)cc1	258645051	GLORBUUFOZCLKC-UHFFFAOYSA-N	197.259	1.835	0	50	ADAA	
COc1cc(F)cnc1F	263624512	RFHAIYAEFFCRNX-UHFFFAOYSA-N	145.108	1.368	0	50	ADAA	
C=CC(=O)NC[C@H]1CC2(CCC2)CO1	1335288299	XKVWBHITQWYZQI-SECBINFHSA-N	195.262	1.248	0	50	ADAA	
N=C(N)c1ccccc1C1OCCO1	1857787196	OEPWXMDJUBEEON-UHFFFAOYSA-N	192.218	1.016	0	50	ADAA	
O=C(Cc1cnccn1)c1ccccc1	154019	WUYTZBFFXRNJSB-UHFFFAOYSA-N	198.225	1.902	0	50	ADAA	in-vitro
Nc1ccc(F)cc1F	157573	CEPCPXLLFXPZGW-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	in-vitro
COC(=O)Cc1ccccc1C(=O)O	333777	UKPMFGARCZOXDI-UHFFFAOYSA-N	194.186	1.100	0	50	ADAA	in-vitro
O[C@@H]1CCN(Cc2ccccc2)C1	389765	YQMXOIAIYXXXEE-LLVKDONJSA-N	177.247	1.253	0	50	ADAA	in-vitro
C[C@@H](O)CNC1CCCCC1	409878	HFHPBMVMXFZJNO-MRVPVSSYSA-N	157.257	1.290	0	50	ADAA	
O=Cc1ccnc(Cl)c1F	2539923	RWSUDYQQHLWWDK-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
C/C=C(\C)C(=O)OC(C)C	2566029	VUPBIVVRPJDWNW-FNORWQNLSA-N	142.198	1.904	0	50	ADAA	
CCO[C@@H]1CCC=CO1	3875718	VZJFPIXCMVSTID-ZETCQYMHSA-N	128.171	1.673	0	50	ADAA	in-vitro
C=CC(=O)OCC[C@@H](C)OC(=O)C=C	4975755	FQMIAEWUVYWVNB-MRVPVSSYSA-N	198.218	1.223	0	50	ADAA	
CCNCc1ccccn1	6870007	BQSUUGOCTJVJIF-UHFFFAOYSA-N	136.198	1.191	0	50	ADAA	in-vitro
CCCC(=O)N1CCCC[C@@H]1C(=O)O	11638331	YAROARGCVPNPHK-MRVPVSSYSA-N	199.250	1.252	0	50	ADAA	in-vitro
Cc1ccc(-c2cc(N)n(C)n2)cc1	11851208	GTMIYUPNSLVGLF-UHFFFAOYSA-N	187.246	1.978	0	50	ADAA	in-vitro
C[C@@H](NN)c1ccccc1	19167353	HHRZAEJMHSGZNP-SSDOTTSWSA-N	136.198	1.211	0	50	ADAA	in-man
CN1CCn2c(nc3ccccc32)C1	19855367	IYOLRZWFJQGDNY-UHFFFAOYSA-N	187.246	1.482	0	50	ADAA	
CCOC(=O)CNc1ccc(C)cc1	20056016	RFCHXXFHULMCDW-UHFFFAOYSA-N	193.246	1.970	0	50	ADAA	in-vitro
NC(=O)C[C@@H]1CC[C@@H]2CCC[C@@H]21	25624436	FUPBFYBKGHLGFD-CIUDSAMLSA-N	167.252	1.688	0	50	ADAA	
NCC[C@@H]1CC=CCC1	34451646	CMPQPEBYXODWON-MRVPVSSYSA-N	125.215	1.692	0	50	ADAA	
Cc1cc(CCC(=O)O)ccn1	39120763	NWCOFMZVFDRCBB-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
Fc1ccc(N[C@@H]2CCCNC2)cc1	43324241	XIJMUMJDROVEPF-LLVKDONJSA-N	194.253	1.990	0	50	ADAA	
CC(C)/C=C\CO	195792058	BRYMKDNCWBMHIF-ARJAWSKDSA-N	100.161	1.191	0	50	ADAA	
O=C1C[C@H](c2ccc(O)c(F)c2)CN1	238728914	PKYQYASGFRCQQQ-ZETCQYMHSA-N	195.193	1.135	0	50	ADAA	
CCOC(=O)[C@H]1C[C@H]2CC[C@H]1C2	250657631	CIHQTYMOCREEQU-CIUDSAMLSA-N	168.236	1.986	0	50	ADAA	
NC[C@H]1CCCC2(CCC2)O1	306950418	YXMQKGPSAJWROV-MRVPVSSYSA-N	155.241	1.437	0	50	ADAA	
C[C@H]1C[C@@H](O)CN1c1ccc(F)cn1	307572190	YMIIBJYJKKGHPZ-IONNQARKSA-N	196.225	1.180	0	50	ADAA	
CCC(CC)NC1CC(C(=O)OC)C1	725377379	NNWWIHDODOTDPF-UHFFFAOYSA-N	199.294	1.716	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@H]2CNCC[C@@H]2C1	1772716185	WVMUWZVCIPXQEG-BBBLOLIVSA-N	197.278	1.487	0	50	ADAA	
CC1(C)CNc2ccccc2C(=O)N1	1772717472	FXAHTFLGRVXSFO-UHFFFAOYSA-N	190.246	1.621	0	50	ADAA	
O=Cc1cc(Cl)c(C(=O)O)s1	1857781626	NXVYLRQGFRKANS-UHFFFAOYSA-N	190.607	1.912	0	50	ADAA	
OCc1ccc(O)c2ncccc12	38638	ZBNACESDSSHENJ-UHFFFAOYSA-N	175.187	1.433	0	50	ADAA	in-vitro
OCc1nccc2ccccc12	158612	HQABEHZXAJHCLV-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
Cc1ccccc1N1CCC(=O)N1	270832	VQAMXXXBDNKODW-UHFFFAOYSA-N	176.219	1.236	0	50	ADAA	
Cn1cc(CCN)c2ccccc21	332736	CAAGZPJPCKMFBD-UHFFFAOYSA-N	174.247	1.680	0	50	ADAA	biogenic,in-vitro
O=C1CCC[C@H](c2cccnc2)N1	343482	ZQAZEUHZHQFEIE-SECBINFHSA-N	176.219	1.423	0	50	ADAA	
c1ccc2c(c1)CCNCC2	1274519	MWVMYAWMFTVYED-UHFFFAOYSA-N	147.221	1.375	0	50	ADAA	in-vitro
CN(C)C(=O)CCc1ccccc1	2020468	FDBVFKPSUNQAHK-UHFFFAOYSA-N	177.247	1.707	0	50	ADAA	
CCOc1cc(CCN)ccc1OC	2571861	NJVDYCNYTDOXPX-UHFFFAOYSA-N	195.262	1.595	0	50	ADAA	in-vitro
Fc1ccncc1Br	2598963	PKYADCLPLQPPKK-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)CCO2	4027271	MMVUJVASBDVNGJ-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	biogenic,in-vitro
NCC(=O)Nc1ccc(Cl)cc1	4201699	YIHYLHDNACLWOX-UHFFFAOYSA-N	184.626	1.237	0	50	ADAA	in-vitro
Cn1ccc2ccccc2c1=O	5783628	YJRMHIKEMDTYDR-UHFFFAOYSA-N	159.188	1.539	0	50	ADAA	in-vitro
CC[C@@H](CN)n1cc(Cl)cn1	12398197	NBLKYAFDSSHUCM-ZETCQYMHSA-N	173.647	1.446	0	50	ADAA	
COC(=O)/C(C)=C/Br	12416531	HQKAHZMYDADHPE-ONEGZZNKSA-N	179.013	1.458	0	50	ADAA	
NC1CCN(c2cccnc2)CC1	19423608	WKBBDVPPRJLZJN-UHFFFAOYSA-N	177.251	1.009	0	50	ADAA	
OCCc1c[nH]c2ccc(F)cc12	19772520	MXTYSYXDDDVPBQ-UHFFFAOYSA-N	179.194	1.842	0	50	ADAA	in-vitro
CC(C)(C)n1ccc(N)n1	19972445	VLQPUERRGYFDSR-UHFFFAOYSA-N	139.202	1.220	0	50	ADAA	in-vitro
Cc1nc(C(=O)O)sc1C	20438695	ICWKPMXHMDXUNE-UHFFFAOYSA-N	157.194	1.458	0	50	ADAA	in-vitro
CCCN[C@H](C(=O)O)C(C)C	21951537	SXDSPQBVBYCOKT-ZETCQYMHSA-N	159.229	1.095	0	50	ADAA	
Nc1ccc2c(C(=O)O)cccc2n1	26507198	HSEMCEKQBCNCGC-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
CC(=O)[C@@H]1CC=CC[C@]1(C)C(=O)O	43762071	CCLLZKMJHRWAOU-WPRPVWTQSA-N	182.219	1.633	0	50	ADAA	
COC(=O)c1cc(C)cc(F)c1	44200120	DBJVSFWNQPRBGK-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
COC(=O)[C@H](N)CC1CCCCC1	52521505	XPEUJVMSARYTLS-SECBINFHSA-N	185.267	1.457	0	50	ADAA	in-vitro
c1ccc([C@@]23CCCN2CCN3)cc1	71773433	QJFWDBLABPFQPP-GFCCVEGCSA-N	188.274	1.538	0	50	ADAA	
Cc1c2cc(C(=O)O)ccc2nn1C	95707571	SCRFWXTZHPULSS-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	
CC(C)(O)c1ccccc1C=O	113610950	AUGGROQJQWTINF-UHFFFAOYSA-N	164.204	1.727	0	50	ADAA	
Cn1nc(-c2ccco2)cc1C=O	211347516	OLYHDZSILUGRHF-UHFFFAOYSA-N	176.175	1.493	0	50	ADAA	
O[C@H](C[C@H]1CCCCN1)C(F)(F)F	221446998	USOQJQHIUVDDDC-RNFRBKRXSA-N	197.200	1.442	0	50	ADAA	
COc1ccc2cn[nH]c2c1F	238377259	VYLHMSYWXQQDIP-UHFFFAOYSA-N	166.155	1.711	0	50	ADAA	
Br/C=C/[C@@H]1CCOC1	606254387	OMXVTZOHRFRMRT-OFRQFNDLSA-N	177.041	1.932	0	50	ADAA	
C=CC(=O)NC[C@H]1C[C@H](C)O[C@H](C)C1	724282260	NFPZFJUQGONTCI-ILWJIGKKSA-N	197.278	1.492	0	50	ADAA	
c1n[nH]cc1Cc1noc(C2CC2)n1	924132599	IGHCJZJLAURADB-UHFFFAOYSA-N	190.206	1.261	0	50	ADAA	
Cc1c(O)cc(C(=O)O)cc1O	157336	KMRRXSZDSGYLCD-UHFFFAOYSA-N	168.148	1.104	0	50	ADAA	in-vitro
Brc1ccncc1	158596	BSDGZUDFPKIYQG-UHFFFAOYSA-N	157.998	1.844	0	50	ADAA	in-vitro
C[C@H](CC(N)=O)c1ccccc1	270434	JUVMQASSLFSYIO-MRVPVSSYSA-N	163.220	1.666	0	50	ADAA	
c1ccc([C@H]2CCNC2)cc1	1237307	PRRFFTYUBPGHLE-JTQLQIEISA-N	147.221	1.764	0	50	ADAA	in-vivo
CCOC(Cn1cc(C)cn1)OCC	2731874	YINHXYHSKRYFEY-UHFFFAOYSA-N	198.266	1.591	0	50	ADAA	
CC(C)(C)OC(=O)N1CCCC1=O	4977458	GJJYYMXBCYYXPQ-UHFFFAOYSA-N	185.223	1.544	0	50	ADAA	
CC[C@H](CO)c1ccccn1	8701026	AXLOFQROGJDUQE-MRVPVSSYSA-N	151.209	1.568	0	50	ADAA	
CC(C)CNCc1cnn(C)c1	11920308	SJSPCTOAIURCFH-UHFFFAOYSA-N	167.256	1.166	0	50	ADAA	in-vitro
NC[C@@H](c1ccccc1)[C@H]1CCCN1	15020663	PIXCSVPXJQBNLH-NWDGAFQWSA-N	190.290	1.481	0	50	ADAA	
O=C(O)c1cc(F)cnc1F	15443456	NEDDADJKOLQIJZ-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
CN(C)c1ccncc1	19075763	VHYFNPMBLIVWCW-UHFFFAOYSA-N	122.171	1.148	0	50	ADAA	in-vitro
CCc1noc(-c2ccc(N)cc2)n1	19093122	MEIZBKCDJIAJCZ-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	in-vitro
Cc1cc(F)ccc1NC(=O)CN	19093243	UDPZJCBLPCNAGG-UHFFFAOYSA-N	182.198	1.031	0	50	ADAA	in-vitro
CCCN1CCCC[C@H]1C(=O)O	21952188	LHQWZZQCEJHGMZ-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(cnn2C)c1	30678042	XTOQHQZMRMXLAT-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
Cn1cnc2ccc(C=O)cc21	40448416	VWOWVKAZVUBJDJ-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COC(=O)c1n[nH]c2c(F)cccc12	71790226	ILIKHLPMOCBIRX-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
Nc1ccc2cc(O)cnc2c1	88189910	FBCYEUNEXNNAEM-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
CC(C)N1CCC([C@H](C)O)CC1	147945312	QMMKTHIFPYBSEX-VIFPVBQESA-N	171.284	1.488	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](F)CCN1	213536031	YKJGQFJFDSSLBX-WDSKDSINSA-N	117.167	1.096	0	50	ADAA	
CC(=O)O[C@@H]1CCN[C@@H]2CCC[C@H]21	230289368	ACICKIWJODIZNP-OPRDCNLKSA-N	183.251	1.080	0	50	ADAA	
COC(=O)c1nccc2ccoc12	238362867	BAHIPYZRNRDDNC-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	
FC1(F)CNCC[C@@H]1N1CCCC1	306876995	DFUZOBULEGIJLU-QMMMGPOBSA-N	190.237	1.079	0	50	ADAA	
NCC1C[C@@H]2CC[C@H](C1)S2	403532799	AXUQOBABVUVRTB-IEESLHIDSA-N	157.282	1.619	0	50	ADAA	
Oc1ncnc2cc(Cl)ncc12	575434064	DVECITGQRKHHAF-UHFFFAOYSA-N	181.582	1.384	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@H](CC)C1	952884665	JOFOVHLEMYDPGN-RKDXNWHRSA-N	183.251	1.246	0	50	ADAA	
CC1CCC(O)([C@@H](N)C2CC2)CC1	958528680	YXIDBRWIKDSNSH-JZQLECPJSA-N	183.295	1.665	0	50	ADAA	
CCC[C@@H](N)C1(O)CCSCC1	958528728	SSUFVCAAPNZCMQ-MRVPVSSYSA-N	189.324	1.372	0	50	ADAA	
CCCn1ncc(C(=O)O)c1C	94619	PIOSFPCYOZWBLH-UHFFFAOYSA-N	168.196	1.300	0	50	ADAA	in-vitro
CCCC(OC)(OC)OC	391830	JAFMOTJMRSZOJE-UHFFFAOYSA-N	148.202	1.380	0	50	ADAA	
CCc1ccccc1C(=O)O	396332	CGMMPMYKMDITEA-UHFFFAOYSA-N	150.177	1.947	0	50	ADAA	in-vitro
Cc1ccc(CNC[C@@H]2CCCO2)o1	793403	GFRLOYQDBHXKHZ-JTQLQIEISA-N	195.262	1.857	0	50	ADAA	in-vitro
CC(=O)c1cccc(C(C)=O)n1	1081261	BEZVGIHGZPLGBL-UHFFFAOYSA-N	163.176	1.487	0	50	ADAA	in-vitro
O=Cc1cccc2[nH]ccc12	1576624	JFDDFGLNZWNJTK-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	in-vitro
Nc1ccccc1/C=C/C(=O)O	1663929	KMBQKHKEEHEPOE-AATRIKPKSA-N	163.176	1.367	0	50	ADAA	
COc1ccc(COCC(=O)O)cc1	2386350	XNXTXCKLOBWPQA-UHFFFAOYSA-N	196.202	1.296	0	50	ADAA	in-vitro
O=C1C[C@H](c2ccc(F)cc2)CN1	2479976	JIQYWLZCHCBUSG-QMMMGPOBSA-N	179.194	1.429	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)cc1C	2562424	DNMUMZLKDOZMEY-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
CN[C@@H](C)CCc1ccco1	2566548	WWFXMPUDFGFLSQ-QMMMGPOBSA-N	153.225	1.820	0	50	ADAA	in-vitro
COc1cccc(-c2cc(N)on2)c1	3715888	GFZSBBXGHNWHSF-UHFFFAOYSA-N	190.202	1.932	0	50	ADAA	in-vitro
CN1CCOc2cc(C(=O)O)ccc21	4271792	XWYHWMDBIRZPFG-UHFFFAOYSA-N	193.202	1.213	0	50	ADAA	in-vitro
CNC1CCN(C(C)C)CC1	4992757	IKTZTXACQRUKHD-UHFFFAOYSA-N	156.273	1.079	0	50	ADAA	in-vitro
O=C(O)c1cccc2[nH]ncc12	6751615	KGKZHHIUOZGUNP-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1nsc(N)c1Br	15042090	IICJMPBBIYDDKJ-UHFFFAOYSA-N	193.069	1.796	0	50	ADAA	in-vitro
C[C@H]1CS1	16990414	MBNVSWHUJDDZRH-VKHMYHEASA-N	74.148	1.122	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccnc(Cl)c1	19092962	QZSSGGZMSWRLKH-UHFFFAOYSA-N	198.653	1.873	0	50	ADAA	in-vitro
O=C(O)c1cccc2ccncc12	20418311	VMNZQPRIUSJCOH-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
COc1ccc2c(c1)c(=O)ccn2C	40164083	CPCYXHAGDYVVMK-UHFFFAOYSA-N	189.214	1.547	0	50	ADAA	
Cc1ccnc2[nH]cc(C(=O)O)c12	44712650	FUHKPDCCMOJJAZ-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
C[C@@H]1NCCC1(C)C	51955537	SGVPYTKLHWHYIC-LURJTMIESA-N	113.204	1.394	0	50	ADAA	
c1cncc(CN2CCSCC2)c1	55542884	REQRKJSLOSQBHT-UHFFFAOYSA-N	194.303	1.630	0	50	ADAA	
COC(=O)c1cc2cc[nH]c2cn1	79065461	JKZKPRSBRUHIER-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
COCc1ccc(N)cc1F	82864863	OYZKNJOROHCCOM-UHFFFAOYSA-N	155.172	1.554	0	50	ADAA	
CCOC(OCC)c1ncccc1O	95616381	SBJGGTOTDDEYPE-UHFFFAOYSA-N	197.234	1.859	0	50	ADAA	in-vitro
O=C1CCc2c(O)ccc(F)c2N1	140660888	ZNEQAODRACCFFJ-UHFFFAOYSA-N	181.166	1.416	0	50	ADAA	
CC[C@@H]1CCCN1c1cc(F)ncn1	150001306	ZGJWKISOVXOOBB-MRVPVSSYSA-N	195.241	1.995	0	50	ADAA	
C[C@@H](CC(N)=O)c1ccc(N)cc1	166911874	ZMSLSAHYZXDIEF-ZETCQYMHSA-N	178.235	1.248	0	50	ADAA	
C[Si](C)(C)N1CCOCC1	169744505	JJOWIQMPCCUIGA-UHFFFAOYSA-N	159.305	1.154	0	50	ADAA	in-vitro
CCc1cc(F)ccc1OCC(=O)O	211815672	UPPZHASXHZLDGO-UHFFFAOYSA-N	198.193	1.852	0	50	ADAA	
ClC1=CCCNC1	221316248	GTNHQGFBXXRXPN-UHFFFAOYSA-N	117.579	1.102	0	50	ADAA	
CNCc1c(F)cncc1F	575468181	JSECRNCDYWJOBF-UHFFFAOYSA-N	158.151	1.079	0	50	ADAA	
O=C(O)C[C@H](C(F)F)n1cccn1	685944363	RCQIFUSKXQAHKA-RXMQYKEDSA-N	190.149	1.164	0	50	ADAA	
C=CC(=O)NCC[C@@H]1CC1(F)F	701973212	VKHQJNMEBPGUHC-ZCFIWIBFSA-N	175.178	1.334	0	50	ADAA	
C=CC(=O)N1CC[C@@H]([C@H]2CCOC2)C1	863970181	CQIOHXWOSKDGIV-ZJUUUORDSA-N	195.262	1.057	0	50	ADAA	
Cc1cc(O)nc(C(F)F)n1	1857779672	XMRITIQKSQZFKC-UHFFFAOYSA-N	160.123	1.428	0	50	ADAA	
CS[C@@H]1CNC2(CCC2)C1	1857783097	OYEHYVLCULHSDS-ZETCQYMHSA-N	157.282	1.634	0	50	ADAA	
Cn1ccnc1[C@@H](O)c1cccs1	64956	CBFYFUUPVYIGCM-QMMMGPOBSA-N	194.259	1.563	0	50	ADAA	in-vitro
COc1ccc(C)cc1NC=O	396337	QYGYXBLCKQDQRD-UHFFFAOYSA-N	165.192	1.572	0	50	ADAA	
O=Cc1cccn1Cc1cccnc1	1527329	RUHXZRGZYVDLFT-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
CC1=NC(C)(C)C[C@H](C)O1	2146685	LZSGJOXDYPFFQB-LURJTMIESA-N	141.214	1.992	0	50	ADAA	
CCC[C@H](CCC(=O)O)C(C)=O	2470136	SMBCWMTWMXZVCO-MRVPVSSYSA-N	172.224	1.857	0	50	ADAA	biogenic
N[C@H]1CCc2ccc(O)cc21	2540020	MOUPGBDOLGDVNW-VIFPVBQESA-N	149.193	1.338	0	50	ADAA	in-vitro
C[C@H]1C=CCC[C@H]1C(=O)O	3641951	YEOSVLLFIBOGLI-NKWVEPMBSA-N	140.182	1.673	0	50	ADAA	
CCc1ccc(CN)s1	5341678	YHFOIHQJJZYQHZ-UHFFFAOYSA-N	141.239	1.769	0	50	ADAA	in-vitro
CCOC(=O)CC[C@H]1CCC(=O)O1	5574748	KUKNMYNDDJSCRX-ZETCQYMHSA-N	186.207	1.035	0	50	ADAA	
CC(C)Oc1ccc(C=O)cn1	8698221	BNNHZEKFKMAUEZ-UHFFFAOYSA-N	165.192	1.681	0	50	ADAA	in-vitro
COc1ccc(OC)c([C@@H](C)O)c1	12506344	FOEBAVBMMWYLTA-SSDOTTSWSA-N	182.219	1.757	0	50	ADAA	in-vitro
CCOc1cncc(N)c1	14982058	ZIGPHZOGECKLGO-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	
NCc1ccc2cc[nH]c2c1	15424049	FURRUNQWZZOXOT-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	in-vitro
CSCCCN1CCOCC1	19642311	ODWGKWSTUATCOV-UHFFFAOYSA-N	175.297	1.072	0	50	ADAA	
CCOC(=O)c1cnc(S)nc1C	20169107	MYPYQLBZRNQYSF-UHFFFAOYSA-N	198.247	1.250	0	50	ADAA	in-vitro
C[C@H](N)C1CCC1	20444025	GDGHPMLCHFTAIY-YFKPBYRVSA-N	99.177	1.134	0	50	ADAA	in-vitro
O=C1CCOc2c(F)cccc21	22116104	FKDMFDMYQZIZMI-UHFFFAOYSA-N	166.151	1.791	0	50	ADAA	in-vitro
c1cc2n(c1)CCNC21CCCC1	32500423	GVGZDJBTVHBYHL-UHFFFAOYSA-N	176.263	1.861	0	50	ADAA	in-vitro
CC1=CC=C2CCC[C@@H]2C(=O)N1	45027620	WKCCFVUFSDJHDF-VIFPVBQESA-N	163.220	1.747	0	50	ADAA	
COC(=O)c1ccc(C=O)cc1C	59143714	LHJKZERUIPGPCK-UHFFFAOYSA-N	178.187	1.594	0	50	ADAA	in-vitro
Oc1nnc(-c2ccc(F)cc2F)o1	70030606	HWDCTYHFYFHAOF-UHFFFAOYSA-N	198.128	1.720	0	50	ADAA	
Fc1ccc(F)c([C@@H]2CNCCN2)c1	71507683	QFQMVULSEXHYNU-JTQLQIEISA-N	198.216	1.199	0	50	ADAA	
OC1CCC(F)CC1	108279948	QINUPKIQEIKVOV-UHFFFAOYSA-N	118.151	1.259	0	50	ADAA	
C[C@H]1Oc2c(F)ccc(F)c2C1=O	109220741	QWWIKUMTBNBZEH-SCSAIBSYSA-N	184.141	1.928	0	50	ADAA	
C[Si](C)(C)C1(C(=O)O)CC1	169828809	MKPDOHYDQLLZBU-UHFFFAOYSA-N	158.273	1.943	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC[C@H]2CNCC[C@H]2C1	205358601	KPJAVGQAVWJRLL-YIZRAAEISA-N	183.251	1.097	0	50	ADAA	
Nc1c(O)ccc(Cl)c1F	213819344	RCEZILGDOPSQSL-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	
COC(=O)c1ccnc2[nH]cc(C)c12	238324377	SYOQVAIFYBSUHY-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
COc1ccc([C@@H](C)O)nc1Cl	238398357	ABMJEDPRMMFGPG-RXMQYKEDSA-N	187.626	1.797	0	50	ADAA	
C[C@@H](C(=O)O)C(C)(F)F	238856017	UPSSYIZYZMXRTP-VKHMYHEASA-N	138.113	1.362	0	50	ADAA	
CC1=CCC=CC=C[C@H]2NC(=O)[C@@H]12	254505543	JBRNCZNAWJEWOA-ZJUUUORDSA-N	175.231	1.563	0	50	ADAA	
Cc1c(C(=O)O)ccn1CC1CC1	300923671	ZVBFIJSHWORKEY-UHFFFAOYSA-N	179.219	1.905	0	50	ADAA	
FC(F)(F)C1=CC=C=CN1	575112166	KEKXYEFWLOAZCT-UHFFFAOYSA-N	147.099	1.705	0	50	ADAA	in-vitro
C[C@]1(CN)C=CCCC1	757175385	GTIKPAGLTHZHBK-QMMMGPOBSA-N	125.215	1.692	0	50	ADAA	
FC[C@@H]1CNC[C@H](CF)C1	1775956019	HMBFLDRPKSDBLN-KNVOCYPGSA-N	149.184	1.151	0	50	ADAA	
CC(C)NC1=NC[C@@H]2CC[C@@H](C)CN12	2325801354	CVQBIYDZGOUSHQ-ZJUUUORDSA-N	195.310	1.455	0	50	ADAA	
CNc1ccc(O)cc1	388191	ZFIQGRISGKSVAG-UHFFFAOYSA-N	123.155	1.434	0	50	ADAA	in-vitro
C[C@@H](c1ccccc1)[C@@H](N)C(=O)O	406113	IRZQDMYEJPNDEN-IONNQARKSA-N	179.219	1.202	0	50	ADAA	biogenic,in-vitro
CC[C@H](C)c1nccnc1OC	407078	QMQDJVIJVPEQHE-ZETCQYMHSA-N	166.224	1.999	0	50	ADAA	endogenous,in-man
Cc1cccc(C)[n+]1C	967294	ZINLZPLHQBBPEI-UHFFFAOYSA-N	122.191	1.128	0	50	ADAA	
Cc1ccc(CCO)c(C)c1	1691008	CRFNQKYHIUVLSQ-UHFFFAOYSA-N	150.221	1.838	0	50	ADAA	
CCOC(=O)C[C@@]1(C)OC[C@H](C)O1	1693595	GSIXJEIRJVOUFB-CBAPKCEASA-N	188.223	1.091	0	50	ADAA	endogenous,in-man
c1ccn2nccc2c1	1847605	DVUBDHRTVYLIPA-UHFFFAOYSA-N	118.139	1.334	0	50	ADAA	in-vitro
CC[C@@H](C)CCO	2034637	IWTBVKIGCDZRPL-ZCFIWIBFSA-N	102.177	1.415	0	50	ADAA	endogenous,in-man
CC[C@@H](O)CC[C@H](O)CC	2381572	BCKOQWWRTRBSGR-HTQZYQBOSA-N	146.230	1.308	0	50	ADAA	in-vitro
Cc1ccccc1-n1cc(CN)cn1	2559674	FTYROQMIVBSMPR-UHFFFAOYSA-N	187.246	1.639	0	50	ADAA	in-vitro
CC1[C@H](C)C(CO)[C@H]1C	4532210	KDKYAGROOVWDBR-BWWPFHEWSA-N	128.215	1.517	0	50	ADAA	
CC(C)c1ccc(N)c(N)c1	5481960	BGXBPVBZNZKDHH-UHFFFAOYSA-N	150.225	1.974	0	50	ADAA	in-vitro
CNC(=O)c1cc(N)ccc1Cl	8732436	WDZISULUDCXQAQ-UHFFFAOYSA-N	184.626	1.282	0	50	ADAA	in-vitro
N[C@H](CO)c1cccc2ccccc12	12404592	GIJHQOMBLOZMEG-GFCCVEGCSA-N	187.242	1.832	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CC=C[C@H](O)C1	15022035	NICJOYHYEDFTIX-QMMMGPOBSA-N	199.250	1.154	0	50	ADAA	in-vitro
Cc1ccnnc1Cl	15444620	JUCXIWZFENGFJP-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
Cc1cccnc1C[C@@H](C)O	20412690	YXIMDTJVMWSKFG-MRVPVSSYSA-N	151.209	1.313	0	50	ADAA	
C[C@H]1Cc2ccccc2OC1=O	34621835	VKACUMNDDKMYEC-ZETCQYMHSA-N	162.188	1.784	0	50	ADAA	
C[C@@H]1CC=C2C(=O)OC[C@@H]2CC(=O)C1	38434819	TZTZRJZEBOPRSA-SFYZADRCSA-N	194.230	1.475	0	50	ADAA	
Cc1scnc1[C@H](C)N	41626804	WOPCSOJXCUJWRX-BYPYZUCNSA-N	142.227	1.471	0	50	ADAA	
CCOC(=O)C[C@H](C)SC	43618606	OBOGJNGOEGQVPL-LURJTMIESA-N	162.254	1.691	0	50	ADAA	endogenous,in-man
Clc1cnc2cccnc2n1	60139727	WMFHEGZVJNGLLY-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	
COc1ccc2cc(C=O)[nH]c2c1	71774381	HHQOSJVLKIANHF-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	
O=Cc1c[nH]c2ncnc(Cl)c12	71787936	SEGITDCEHFAQNG-UHFFFAOYSA-N	181.582	1.424	0	50	ADAA	in-vitro
O=Cc1nc2cccc3c2n1CCC3	82392345	VUPNPPNQIYLZAR-UHFFFAOYSA-N	186.214	1.795	0	50	ADAA	
C[C@H]1/C=C\C=C/[C@H]2NC(=O)[C@H]2/C=C\1	101137862	GTYHSXXHJCAIMA-SVGCCBLWSA-N	175.231	1.419	0	50	ADAA	
O=Cc1ncc(OC(F)F)cc1F	263624011	MPAOCIWNXGXYTE-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
O=C1N[C@@H](C2CCOCC2)C12CCC2	299805243	FNEKDSCGWIBLDE-VIFPVBQESA-N	195.262	1.082	0	50	ADAA	
N[C@@H]1CC[C@H]2CC[C@H]1C2	306458929	CQQJFQJSVKSJTC-GJMOJQLCSA-N	125.215	1.524	0	50	ADAA	
C=CC(=O)NC[C@H]1CCOC1(C)C	693146954	OTXIDXGAQBPMNX-MRVPVSSYSA-N	183.251	1.104	0	50	ADAA	
Cc1c(C(=O)O)cnn1C1CCC1	1554770432	SIBNOIHQWLJFPU-UHFFFAOYSA-N	180.207	1.615	0	50	ADAA	
CC1(C)CCO[C@H](CN)C1	1857783923	OQWAWXNELUXDKT-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
O=Cc1cccs1	158751	CNUDBTRUORMMPA-UHFFFAOYSA-N	112.153	1.561	0	50	ADAA	endogenous,in-man
Cc1cc(C(=O)O)cc(C)c1C(=O)O	390998	SIQYOFNSIZEILQ-UHFFFAOYSA-N	194.186	1.700	0	50	ADAA	in-vitro
C[C@H](/C=C/c1ccccc1)NC(N)=O	436953	HIOJOGVCRSGDRQ-FCZSHJHJSA-N	190.246	1.757	0	50	ADAA	
Cc1nnc2cccc(Cl)n12	1565411	TWUJRLNOQMUXKE-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
CCOC(=O)Nc1cccnc1	1668824	YLRSARVOZNPQKX-UHFFFAOYSA-N	166.180	1.650	0	50	ADAA	
Cc1c[n+]([O-])ccc1Br	1761180	KHPKSGWJJIGDTI-UHFFFAOYSA-N	188.024	1.391	0	50	ADAA	in-vitro
CC(=O)c1cccc(NC(N)=S)c1	2390132	NTHCFGIAOBBZFD-UHFFFAOYSA-N	194.259	1.545	0	50	ADAA	in-vitro
Cc1ccccc1CCN	2574338	OWOUKRYOZIZVFK-UHFFFAOYSA-N	135.210	1.496	0	50	ADAA	in-vitro
COC(=O)CCC(=O)OC(C)(C)C	5019665	KGLNZUDBQPORRI-UHFFFAOYSA-N	188.223	1.281	0	50	ADAA	
CC[C@@H](C)NC(=O)c1cccc(N)c1	12138100	BFTANQZBYUIEDK-MRVPVSSYSA-N	192.262	1.797	0	50	ADAA	in-vitro
COC(=O)[C@@](C)(N)c1ccccc1	34278680	MPSVDCFUZLGFKX-JTQLQIEISA-N	179.219	1.034	0	50	ADAA	biogenic,in-vitro
CC(=O)CC(C)(C)C(=O)O	34582562	KWOHONYYAXGTMN-UHFFFAOYSA-N	144.170	1.076	0	50	ADAA	
CC1(C)CCc2sc(N)nc21	38478427	MARLCVHEFBWNER-UHFFFAOYSA-N	168.265	1.949	0	50	ADAA	in-vitro
Cc1ccc(C)c(C(=O)O)n1	39057555	DGPLAIQJEYPASJ-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
CC(=O)c1cnc(Cl)cn1	44560058	NMMJHUZSTPHGCA-UHFFFAOYSA-N	156.572	1.333	0	50	ADAA	in-vitro
OCc1nc2ccc(F)cc2s1	45236435	JFMAENBYNXKRTD-UHFFFAOYSA-N	183.207	1.928	0	50	ADAA	
CC(C)(C)OC(=O)C(C)(C)N	58436747	LSVYCJILORYVCD-UHFFFAOYSA-N	159.229	1.065	0	50	ADAA	in-vitro
N[C@H]1CCc2cc(F)cc(F)c21	88187479	WFNMSZYZLUAEER-QMMMGPOBSA-N	169.174	1.911	0	50	ADAA	in-vitro
COc1cnc2c(Cl)ncnc2c1	88189858	VDSBLLZHATXYRY-UHFFFAOYSA-N	195.609	1.687	0	50	ADAA	
Nc1cc2cc(F)ccc2cn1	91692364	DERFSIJZZZJFQQ-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
O=Cc1cc2ccncc2[nH]1	100016853	NIGOYOCBOWKYSW-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CCC(=O)CC(=O)[C@H](C)CC	142758626	NPKMFTUFSCRCNX-SSDOTTSWSA-N	156.225	1.971	0	50	ADAA	
CB(C)C	245189338	WXRGABKACDFXMG-UHFFFAOYSA-N	55.917	1.371	0	50	ADAA	
O=Cc1ccccc1-c1noc(O)n1	259824585	UJRHQXLQTZTDBY-UHFFFAOYSA-N	190.158	1.255	0	50	ADAA	
COC(=O)c1c[nH]c(C(F)(F)F)c1	260980315	NCCVNNBFNLGGFZ-UHFFFAOYSA-N	193.124	1.820	0	50	ADAA	
NC[C@@H]1CCC2(CCC2)CO1	585139465	JVIMPJKUXHPSSW-QMMMGPOBSA-N	155.241	1.294	0	50	ADAA	
Cc1ccc2c(c1)C[C@@H]([C@H](C)N)CO2	675063772	OMEGSEZVGMSANH-GXSJLCMTSA-N	191.274	1.893	0	50	ADAA	
C=CC(=O)NC[C@H]1CCC(C)(C)CO1	711215357	MSTMALDHSXCWNI-SECBINFHSA-N	197.278	1.494	0	50	ADAA	
CC1(C)CC(O)([C@H](N)C2CCC2)C1	958528435	RYFLQERXNFCEEP-SECBINFHSA-N	183.295	1.665	0	50	ADAA	
CC(C)(C)OC(=O)C1(C)CC(=O)C1	1083804894	BMCGXZKINIZDMH-UHFFFAOYSA-N	184.235	1.697	0	50	ADAA	
NC[C@]1(CO)CC2CCC1CC2	1535641146	PVVGISPGHQPFHV-RTBKNWGFSA-N	169.268	1.134	0	50	ADAA	
Cc1cc(=O)oc2cc(O)cc(O)c12	58126	QNVWGEJMXOQQPM-UHFFFAOYSA-N	192.170	1.513	0	50	ADAA	biogenic,in-vitro
NC(=S)Nc1cc(F)ccc1F	156320	JBWSNSWRTOFDBM-UHFFFAOYSA-N	188.202	1.620	0	50	ADAA	in-vitro
Oc1ccc2c(c1)OCO2	164504	LUSZGTFNYDARNI-UHFFFAOYSA-N	138.122	1.121	0	50	ADAA	endogenous,in-man
O=C(O)c1cc(Cl)ccc1O	404337	NKBASRXWGAGQDP-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vivo
COC(=O)[C@H]1O[C@@H]1c1ccccc1	1684701	HAFFKTJSQPQAPC-BDAKNGLRSA-N	178.187	1.300	0	50	ADAA	in-vitro
FCC(F)(F)C(F)F	1845835	AWTOFSDLNREIFS-UHFFFAOYSA-N	134.047	1.856	0	50	ADAA	in-vitro
CCCCC[C@H](C)O	2003566	CETWDUZRCINIHU-ZETCQYMHSA-N	116.204	1.948	0	50	ADAA	endogenous,in-man
c1ccc(O[C@H]2CCCNC2)cc1	2553877	QDPNIJKUTWDGMV-NSHDSACASA-N	177.247	1.817	0	50	ADAA	in-vitro
NCC1CCCCCC1	5189168	CAOQEOHEZKVYOJ-UHFFFAOYSA-N	127.231	1.916	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@@H](O)[C@@H](N)CCO2	5440390	ZGNVTNRACNXYEB-GXSJLCMTSA-N	193.246	1.138	0	50	ADAA	
CCC[C@@H](N)CC	5649321	HQLZFBUAULNEGP-LURJTMIESA-N	101.193	1.524	0	50	ADAA	in-vitro
CCn1nc(C)c([C@H](C)N)c1C	6674610	QKZKNPUAVZUVON-LURJTMIESA-N	167.256	1.540	0	50	ADAA	
O=c1ccc(C(F)(F)F)c[nH]1	8698270	BYRJSCNPUHYZQE-UHFFFAOYSA-N	163.098	1.394	0	50	ADAA	in-vitro
O=Cc1n[nH]c2ccc(F)cc12	14983575	CCWNWTAOWXACOT-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	
NC(C(F)(F)F)C(F)(F)F	16082651	UHEDJBIYIWUMLU-UHFFFAOYSA-N	167.052	1.438	0	50	ADAA	
Oc1ccc(C2=NCCCN2)cc1	16123885	OEGCCJDCPVXFLC-UHFFFAOYSA-N	176.219	1.132	0	50	ADAA	
CCCN1CCC(NC(=O)CC)CC1	16603890	JTUMPVDXPAQXDD-UHFFFAOYSA-N	198.310	1.387	0	50	ADAA	
NC[C@@H](c1ccco1)N1CCCC1	19230091	UYQVLFHSKHZNKC-VIFPVBQESA-N	180.251	1.375	0	50	ADAA	in-vitro
CCOC(=O)c1cc(N)ccc1F	21297599	NNAFCORMAIIDSV-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	
CC(C)(C)OC(=O)N1CCC[C@H]1O	21991307	NUYWPLSBEHXOHO-SSDOTTSWSA-N	187.239	1.336	0	50	ADAA	in-vitro
COC(=O)c1ccc2cn(C)nc2c1	30678055	DPDPLMPLBWKMSG-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
CCN(C)C1(CN)CCCC1	32445544	MQKVDGKMEDIBFO-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	
COCc1cc(Cl)ncn1	34267504	QOOQUMTZWQEHTR-UHFFFAOYSA-N	158.588	1.276	0	50	ADAA	in-vitro
CC(C)c1ccnc(N)n1	34333235	AVRNZAITOUMSPB-UHFFFAOYSA-N	137.186	1.182	0	50	ADAA	in-vitro
Brc1cnc2nonc2c1	35323425	QXKXHPFMLXFTDP-UHFFFAOYSA-N	199.995	1.380	0	50	ADAA	in-vitro
COc1ccc2c(c1)COC2=O	38995752	KLMRELXLQGRFDO-UHFFFAOYSA-N	164.160	1.366	0	50	ADAA	
Cc1nn(CCCN)c(C)c1C	40457300	YRUTVJNXEQREHB-UHFFFAOYSA-N	167.256	1.157	0	50	ADAA	in-vitro
Clc1ccnc2c1OCCO2	66054196	DEJQDCVTJHJEMP-UHFFFAOYSA-N	171.583	1.506	0	50	ADAA	in-vitro
CC(C)[C@H]1CC(=O)CCO1	69850974	CRSWIMMUXWVIFI-MRVPVSSYSA-N	142.198	1.391	0	50	ADAA	in-vitro
COc1cc(O)c(C=O)c(Cl)c1	96024900	XLXMDMGOYNUVQL-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
COc1cc(NN)ccc1Cl	98209745	USXUXYRPFUUSMV-UHFFFAOYSA-N	172.615	1.634	0	50	ADAA	in-vitro
N[C@H]1C[C@H](c2ccccc2)C1	103540928	VJXKVDLXKYYYBX-AOOOYVTPSA-N	147.221	1.891	0	50	ADAA	in-vitro
O=C(O)CCc1cc(O)ccc1O	113944519	SQAWOFKHXXVVLM-UHFFFAOYSA-N	182.175	1.115	0	50	ADAA	
NCC(F)(F)C1CCC1	147033373	KFNFOWWIGNEIOJ-UHFFFAOYSA-N	135.157	1.381	0	50	ADAA	
Cc1nc(N)sc1-c1ccn(C)n1	299764548	APAWFUCNCDLQDE-UHFFFAOYSA-N	194.263	1.434	0	50	ADAA	
CC(=O)c1ccc(N)cc1O	157818	QQZFVONVJPXCSQ-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
CCOc1cc(C=O)ccc1OC	161583	VAMZHXWLGRQSJS-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc(Cl)n1	163174	ZGZMEKHQIZSZOH-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
c1ccc(-c2cnco2)nc1	165059	LUMKXMDGONYZHO-UHFFFAOYSA-N	146.149	1.737	0	50	ADAA	in-vitro
c1ccc(CNC[C@@H]2CCCO2)cc1	286308	HKJDMUFGBWLGAV-LBPRGKRZSA-N	191.274	1.955	0	50	ADAA	in-vitro
COC(=O)c1c(OC)cccc1OC	401416	XLXVNKPXOIYLLE-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	in-vitro
Cc1cccc(NC(N)=O)c1C	410145	FZAKKMJTXLAJEQ-UHFFFAOYSA-N	164.208	1.794	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N)c(C)c1	1433345	JUKRQDBAJXYXIR-UHFFFAOYSA-N	179.219	1.754	0	50	ADAA	in-vitro
CC(C)C(C)(C)O	1640826	IKECULIHBUCAKR-UHFFFAOYSA-N	102.177	1.413	0	50	ADAA	
CCCOC(=O)CC	1697400	MCSINKKTEDDPNK-UHFFFAOYSA-N	116.160	1.350	0	50	ADAA	endogenous,in-man
Nc1cc(F)cc(F)c1O	2386500	STHCPCIXAKDNOP-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1CCCNC1	2525408	RHNAXBBEIVHVQT-MRVPVSSYSA-N	185.267	1.328	0	50	ADAA	in-vitro
CNC[C@H]1COc2ccccc2O1	3684679	RPZMFKMYOVWSQN-QMMMGPOBSA-N	179.219	1.046	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CNCC2	3847389	RADQTHXRZJGDQI-UHFFFAOYSA-N	149.193	1.038	0	50	ADAA	biogenic,in-vivo
O=CC(=O)c1cccc(Cl)c1	4204404	SQTOBAAJPRCLLI-UHFFFAOYSA-N	168.579	1.722	0	50	ADAA	in-vitro
S=c1cccn[nH]1	6512974	YQQSRZSUGBETRS-UHFFFAOYSA-N	112.157	1.139	0	50	ADAA	in-vitro
NCc1cnc2[nH]ccc2c1	6643330	QIPKJJHSPMUFFY-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
O=C(O)c1n[nH]c2ccc(Cl)cc12	6658368	WHAJIAULUPQHHZ-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
Nc1cnc(Cl)c(Cl)c1	8698162	XTCHZNJJTQACES-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
CC(C)c1ccc([C@@H](N)CO)cc1	12404589	XUXBDVIKYGKHEV-NSHDSACASA-N	179.263	1.802	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCCCOCC1	45027766	GXTYGLXWJYWGAT-SECBINFHSA-N	172.224	1.509	0	50	ADAA	
O=C(O)c1nc(Cl)cc(Cl)n1	62152386	XTPRJRYOVQDBID-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	in-vitro
NCc1cc(Br)ccn1	64033766	ZIIMDWQEXYZSMZ-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(C=O)cc1	95081264	DKYJGBSRSBDUAL-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
COC(=O)[C@@H](F)c1ccccc1	95891424	IVNYMGLSBUCTBI-QMMMGPOBSA-N	168.167	1.870	0	50	ADAA	in-vitro
C[C@@]1(c2ccc(F)cn2)C[C@@H]1CO	156591202	NFZGOFDJHBFHIY-GMSGAONNSA-N	181.210	1.491	0	50	ADAA	
CNC(=O)[C@@H]1CC[C@@H](C(F)(F)F)C1	306301214	ZFNXMJOWQPJVDW-PHDIDXHHSA-N	195.184	1.711	0	50	ADAA	
CC1(C)CC[C@](O)([C@H](N)C2CC2)C1	958527558	COJLGYUKLWXUHP-MWLCHTKSSA-N	183.295	1.665	0	50	ADAA	
NC[C@H]1CC12CCC1(CC2)OCCO1	1875391523	OSEUNEOKYRWALX-SECBINFHSA-N	197.278	1.269	0	50	ADAA	
COc1ccc(N2CCCC2=O)cc1	50369	IDJCCRRYIMWLSQ-UHFFFAOYSA-N	191.230	1.822	0	50	ADAA	in-vitro
O=C(O)c1c(F)cccc1F	164540	ONOTYLMNTZNAQZ-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	
O=C(NO)Nc1ccc(Cl)cc1	395135	BVMOJUSYEYRSRG-UHFFFAOYSA-N	186.598	1.851	0	50	ADAA	
C[C@@H](N)c1cccc(O)c1	2540031	WFRNDUQAIZJRPZ-ZCFIWIBFSA-N	137.182	1.412	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)CNCC2	3881969	CEIXWJHURKEBMQ-UHFFFAOYSA-N	193.246	1.350	0	50	ADAA	biogenic,in-vitro
COc1cc(C)c(O)c(C=O)c1C	4299083	SRBZEYWCQOICPZ-UHFFFAOYSA-N	180.203	1.830	0	50	ADAA	
C[C@H](Cc1ccccc1)NC(N)=S	4932772	VPPYIQDUSLZZII-MRVPVSSYSA-N	194.303	1.451	0	50	ADAA	
CN(C)C(=O)c1ccc(N)cc1Cl	8732470	HYYZVBNRQCDKET-UHFFFAOYSA-N	198.653	1.624	0	50	ADAA	in-vitro
Nc1cccc(Br)c1O	12471080	LOBRHADLNRMHOO-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
O=C(O)[C@@](F)(Cl)C(F)(F)F	14628551	HHPGRVJNNAIZAR-REOHCLBHSA-N	180.484	1.538	0	50	ADAA	
CC(=O)N[C@@H]1C[C@@H]1c1ccccc1	16037298	OKNYZIGDRLPEEJ-GHMZBOCLSA-N	175.231	1.679	0	50	ADAA	
Cc1cn2cccc(N)c2n1	16696631	IAWOZJVIXLAJEV-UHFFFAOYSA-N	147.181	1.225	0	50	ADAA	in-vitro
CCc1noc([C@@H]2CCCN2)n1	20007683	NSXJLWYLABWGKB-LURJTMIESA-N	167.212	1.057	0	50	ADAA	
CC1=C[C@@H](C(=O)O)SC1	22015609	KYPGUIGDBIUVIM-YFKPBYRVSA-N	144.195	1.133	0	50	ADAA	
Cc1ncn2ncnc(Cl)c12	34638661	KUQZKUDARXMPQV-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	
NC[C@@H]1CCOc2ccccc21	37245772	XGFJPMBRXFFNAH-QMMMGPOBSA-N	163.220	1.511	0	50	ADAA	in-vitro
NC(=S)c1cccc2cccnc12	39212826	QDZPVHAEVIWJKP-UHFFFAOYSA-N	188.255	1.869	0	50	ADAA	in-vitro
CCCNC(=O)Cc1ccc(F)cc1	59014352	GHDZMNNXVIVKBU-UHFFFAOYSA-N	195.237	1.894	0	50	ADAA	
N[C@H]1CCOc2c(F)ccc(F)c21	70819620	ONHGXVMUVYBWQO-ZETCQYMHSA-N	185.173	1.747	0	50	ADAA	
c1cnn(C2CCC2)c1	72226286	AXWRKAANHAVLRK-UHFFFAOYSA-N	122.171	1.608	0	50	ADAA	
COc1n[nH]c2cc(N)ccc12	84311238	SNLFSJXHGYDERQ-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	in-vitro
Nc1nc2nc(F)ccc2s1	89229418	JMNYDAMMUQXAQT-UHFFFAOYSA-N	169.184	1.413	0	50	ADAA	
NCC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2	100134579	FQVWYKRNBLKXQJ-BJYFRKOGSA-N	181.279	1.132	0	50	ADAA	
COC(=O)[C@H](C)c1cccc(O)c1	117205723	GMYIMQYYTKDWNE-SSDOTTSWSA-N	180.203	1.669	0	50	ADAA	
O=c1cc[nH]c(C(F)(F)F)c1O	145979638	UOOGKBDKUBGEFU-UHFFFAOYSA-N	179.097	1.099	0	50	ADAA	
Cn1nccc1C1(C)CCNCC1	216449017	VWDZZKGMBZJAAG-UHFFFAOYSA-N	179.267	1.061	0	50	ADAA	
C=CC(=O)N1CCSC[C@H](C)C1	306838163	XBCWTWLHQXZSHK-MRVPVSSYSA-N	185.292	1.384	0	50	ADAA	
CC(=O)[C@H]1COc2c(F)cccc2C1	675063929	UHJXXBRPRULFMS-SECBINFHSA-N	194.205	1.966	0	50	ADAA	
NC[C@H]1CC[C@@H](C2CCCCC2)CN1	757212096	LNYAPXUEOUDEIO-VXGBXAGGSA-N	196.338	1.894	0	50	ADAA	
OC1(CN[C@@H]2C[C@@H]3C=CC[C@@H]32)CCC1	1775992839	NNYSBKBUSIRYGX-GARJFASQSA-N	193.290	1.456	0	50	ADAA	
N[C@H](CC=Cc1ccccc1)C(=O)O	1857775714	MCGSKGBMVBECNS-SNVBAGLBSA-N	191.230	1.502	0	50	ADAA	
Cc1cccc2nc(CO)cn12	337690	BIUQSIPXUVGMHC-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
CC(C)(O)c1ccccc1	1591819	BDCFWIDZNLCTMF-UHFFFAOYSA-N	136.194	1.914	0	50	ADAA	biogenic,in-vitro
C[C@@H]1CCCC1=O	1686501	ZIXLDMFVRPABBX-RXMQYKEDSA-N	98.145	1.376	0	50	ADAA	biogenic,in-vitro
CC[C@@H](C)C[C@H](C)O	2168953	KZUBXUKRWLMPIO-RQJHMYQMSA-N	116.204	1.803	0	50	ADAA	
Cc1ccc(F)c(CN)c1F	2382054	ARYISIHEKZVZMJ-UHFFFAOYSA-N	157.163	1.732	0	50	ADAA	in-vitro
CCOC(=O)COc1ccc(C)cc1	2557912	UMNOIMVMNARUSB-UHFFFAOYSA-N	194.230	1.937	0	50	ADAA	endogenous,in-man
NNc1c(F)cccc1Cl	2584281	CGMWMYHEKGCISN-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
Cc1cccnc1C[C@@H]1CCCN1	4234775	UQXWAABBOJXAOI-JTQLQIEISA-N	176.263	1.685	0	50	ADAA	in-vitro
CN(C)Cc1ccc(O)cc1	4550911	NFVPEIKDMMISQO-UHFFFAOYSA-N	151.209	1.454	0	50	ADAA	
C/C=C\CCCO	5225098	VTIODUHBZHNXFP-IHWYPQMZSA-N	100.161	1.335	0	50	ADAA	endogenous,in-man
COC(=O)[C@H](CN)c1cccc(C)c1	5815530	HBLWDKGDTYZMAW-SNVBAGLBSA-N	193.246	1.210	0	50	ADAA	in-vitro
Nc1cccc(O)c1Br	5932899	ZSNIVQDQECTJAJ-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
COC(=O)c1cncc(F)c1	5997510	PGCFLXMMCWKPDU-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
O=C(O)CCc1cc(O)cc(O)c1	6091356	ITPFIKQWNDGDLG-UHFFFAOYSA-N	182.175	1.115	0	50	ADAA	biogenic,in-vitro
CNC[C@H]1CCN(CC(C)C)C1	11891848	XWFNVFMJHRSQIC-SNVBAGLBSA-N	170.300	1.184	0	50	ADAA	in-vitro
CCNC1Cc2ccccc2C1	15424435	RAJHFMSNMQFOPU-UHFFFAOYSA-N	161.248	1.763	0	50	ADAA	
O=C(O)c1ccnc(C(F)(F)F)c1	20357759	BZFGKBQHQJVAHS-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
C[C@H](N)c1cscn1	20417914	QNBSQSRLKMIEAH-BYPYZUCNSA-N	128.200	1.163	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CC2	22013192	JTXHBTQCQCFUQW-UHFFFAOYSA-N	119.167	1.367	0	50	ADAA	in-vitro
C[C@H](Cc1ccc(O)cc1)C(=O)O	34475481	KUKBMDYLALFYFP-SSDOTTSWSA-N	180.203	1.655	0	50	ADAA	
c1nc2c([nH]1)CC[C@@H]1NCCC[C@@H]21	238021695	WRVHORQXXLTWRI-SFYZADRCSA-N	177.251	1.192	0	50	ADAA	
CC1(C(=O)c2ncc(CO)s2)CC1	757123396	ITYCFCXRTKCQDB-UHFFFAOYSA-N	197.259	1.618	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1	952884618	IVNLTAIEDCTXJH-NXEZZACHSA-N	195.262	1.246	0	50	ADAA	
O=C(O)Cc1ccc2c(c1)OCO2	58276	ODVLMCWNGKLROU-UHFFFAOYSA-N	180.159	1.042	0	50	ADAA	biogenic,in-vitro
CC(=O)Cc1ccc(F)cc1	156292	ZUEKIIWSVFBTCM-UHFFFAOYSA-N	152.168	1.957	0	50	ADAA	in-vitro
Cc1ccc(Br)c[n+]1[O-]	330886	NEEHOROWKICRQK-UHFFFAOYSA-N	188.024	1.391	0	50	ADAA	in-vitro
Cc1ccc(Cn2cc(N)cn2)cc1	1009216	GNUSWZVMTDHGOP-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
Nc1ccsc1C(=O)O	1433084	CQSJDKGNONPQOQ-UHFFFAOYSA-N	143.167	1.029	0	50	ADAA	in-vitro
N=C(N)c1cccc(F)c1	1443069	SOYGDYKLWFRCGI-UHFFFAOYSA-N	138.145	1.110	0	50	ADAA	in-vitro
c1csc(CC2=NCCN2)c1	1681366	LVXCKUQRWYCXOL-UHFFFAOYSA-N	166.249	1.292	0	50	ADAA	
O=C1Cc2cc3c(cc2CO1)OCO3	1716387	CCXSLCSCFGOETM-UHFFFAOYSA-N	192.170	1.015	0	50	ADAA	
N[C@H](CC(=O)O)Cc1cccs1	2385902	LRHQHHDPWZCVTR-LURJTMIESA-N	185.248	1.093	0	50	ADAA	
CCCn1cc(C(C)=O)c(C)n1	2390442	OIOZUDUDABWWTP-UHFFFAOYSA-N	166.224	1.804	0	50	ADAA	in-vitro
Cc1cc2ccccc2n1CCN	2455201	PZTWBKQLMZMJDN-UHFFFAOYSA-N	174.247	1.908	0	50	ADAA	in-vitro
C[C@H](CC(=O)O)NCc1ccccc1	2507921	QIXZNMWEYBPTEQ-SECBINFHSA-N	193.246	1.639	0	50	ADAA	
OCc1cc(F)cc(Cl)c1	2510753	VJTJBAMDTCIMOB-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
Cc1nc(N)nc(Cl)c1Cl	2561478	JQAJPNDZWOIYFB-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
O=c1[nH]c(=S)[nH]c2c1SCC2	3130169	IHWWEBDVWMWERI-UHFFFAOYSA-N	186.261	1.081	0	50	ADAA	
CN(CCO)C(=O)Nc1ccccc1	4761212	RTHANHWVYMZYHL-UHFFFAOYSA-N	194.234	1.143	0	50	ADAA	
CN[C@@H](C)Cc1ccccc1	6021043	MYWUZJCMWCOHBA-VIFPVBQESA-N	149.237	1.837	0	50	ADAA	fda
COc1ccc2nc(C)[nH]c(=O)c2c1	8586332	JOGHWTUPCJOYMF-UHFFFAOYSA-N	190.202	1.240	0	50	ADAA	biogenic,in-vitro
N=C(N)C(F)(F)C(F)(F)F	8698376	UNRVJNUSAVOPFF-UHFFFAOYSA-N	162.061	1.120	0	50	ADAA	in-vitro
CCOc1cc(C)ncn1	21985857	QLDRYHLVZLBDNF-UHFFFAOYSA-N	138.170	1.184	0	50	ADAA	
OCCC1CCC2(CC1)OCCO2	22112825	TXUGEISFHODXQL-UHFFFAOYSA-N	186.251	1.302	0	50	ADAA	in-vitro
CNCc1ccnc(C(C)C)n1	22861837	KRRRBVLCBDSKOS-UHFFFAOYSA-N	165.240	1.319	0	50	ADAA	
CCCCC(F)(F)C(=O)O	31829501	PKXVNCYLUCOREQ-UHFFFAOYSA-N	152.140	1.897	0	50	ADAA	in-vitro
OC[C@@]12CC=CC[C@]1(CO)CCCC2	34195570	JHWRQMMJOMOURG-TXEJJXNPSA-N	196.290	1.868	0	50	ADAA	
CC[C@]1(c2ccccc2)CNC(=O)N1	34412597	BEYJAJJRSHXPMV-LLVKDONJSA-N	190.246	1.605	0	50	ADAA	
NC[C@H]1CCCC(F)(F)C1	84239530	KUHHSYYOTFOMJB-LURJTMIESA-N	149.184	1.771	0	50	ADAA	in-vitro
Oc1cnc(N2CCCCC2)nc1	96515778	PFPMTZAQGLNJCB-UHFFFAOYSA-N	179.223	1.173	0	50	ADAA	
CNC[C@@H]1OCCc2ccsc21	205013646	ABDDQTDRAHXHOC-QMMMGPOBSA-N	183.276	1.581	0	50	ADAA	
CC[C@@H]1CCCCN1[C@H]1CCNC1	248091310	VNHIDBOBGHDNOW-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	
Cn1ccnc1C1=C[C@H]2CC[C@@H](C1)N2	300999739	XTDKBKHCEBMFPM-ZJUUUORDSA-N	189.262	1.328	0	50	ADAA	
NC(=O)C12CC(C(F)(F)F)(C1)C2	306401578	PUVLSLQGUDQMSW-UHFFFAOYSA-N	179.141	1.204	0	50	ADAA	
NC[C@H]1CCC2(CCC2)CO1	585139464	JVIMPJKUXHPSSW-MRVPVSSYSA-N	155.241	1.294	0	50	ADAA	
C=CC(=O)NC[C@@H]1C=CCC1	711669169	PRRSDCBVYOZXTG-MRVPVSSYSA-N	151.209	1.255	0	50	ADAA	
c1cc2c(cn1)C1(CCOCC1)CN2	1772718285	OJQQCOYSEYEWJW-UHFFFAOYSA-N	190.246	1.555	0	50	ADAA	
Cc1ccc(C2[N@@]3CCC[N@]23)cc1	1853585603	JIRPDOZBLRVMPM-CHWSQXEVSA-N	174.247	1.930	0	50	ADAA	
Nc1ccc2[nH]ccc2c1	153906	ZCBIFHNDZBSCEP-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
CCC(=O)c1ccc(O)cc1O	155598	LLBBBYLDTDJMNU-UHFFFAOYSA-N	166.176	1.691	0	50	ADAA	in-vitro
O=C(O)c1ccnc(Cl)c1	166657	QXCOHSRHFCHCHN-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
CCC[C@H](CC)NC(N)=O	409822	DHUHYTWTWVDQJQ-LURJTMIESA-N	144.218	1.233	0	50	ADAA	
CC(=O)c1ccccc1O	1699884	JECYUBVRTQDVAT-UHFFFAOYSA-N	136.150	1.595	0	50	ADAA	endogenous,in-man
Cc1cc(=O)oc2cc(C=O)ccc12	2566700	UBTIVCZWNKMKAP-UHFFFAOYSA-N	188.182	1.914	0	50	ADAA	in-vitro
CC(C)C[C@@H]1OC[C@H](C)O1	5752097	PDVLTWPJDBXATJ-JGVFFNPUSA-N	144.214	1.794	0	50	ADAA	endogenous,in-man
CC[C@H](C)n1nc(C)cc1N	6396794	HTSBOHCPDGPFAJ-ZETCQYMHSA-N	153.229	1.745	0	50	ADAA	in-vitro
N=C1CC(O)=NN1Cc1ccccc1	6529494	HWGQRZMZHSEYQI-UHFFFAOYSA-N	189.218	1.741	0	50	ADAA	
NCCN1CCc2ccccc21	6645176	HNLHKBSAQALACU-UHFFFAOYSA-N	162.236	1.008	0	50	ADAA	in-vitro
Nc1csc(C(=O)O)c1	6659675	CQGOUQDVWSOUPD-UHFFFAOYSA-N	143.167	1.029	0	50	ADAA	
COC(=O)c1c(C)nc2ccccn12	9238473	LRDHMQIRNWVJTH-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
Cc1cnc([C@@H](C)N)s1	11886716	NMRXZMUYJYMSDA-RXMQYKEDSA-N	142.227	1.471	0	50	ADAA	in-vitro
C1=CC[C@H](c2cccnc2)NC1	14722827	SOPPBXUYQGUQHE-SNVBAGLBSA-N	160.220	1.672	0	50	ADAA	biogenic,in-vitro
Cc1cc2[nH]c(=O)[nH]c2c(N)c1C	19092663	DGQVAHDCDCCGBQ-UHFFFAOYSA-N	177.207	1.055	0	50	ADAA	in-vitro
Nc1nc(Cl)ccc1C(=O)O	32911312	INERBKPRIWEQRQ-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
NC(=O)/C=C\c1ccc(F)cc1	33322192	PNUAPSQYVPLFAN-UTCJRWHESA-N	165.167	1.324	0	50	ADAA	
CCCc1cc(C(=O)O)ccn1	34071398	RNLPLVSFHJFQAS-UHFFFAOYSA-N	165.192	1.732	0	50	ADAA	in-vitro
CSc1cnc[nH]1	36040070	NLIJIXLRIYPOHM-UHFFFAOYSA-N	114.173	1.132	0	50	ADAA	in-vitro
C1CCC2(CCC2)NC1	39095795	JEBNHAMFJMYJJM-UHFFFAOYSA-N	125.215	1.683	0	50	ADAA	in-vitro
CN(N)Cc1cccc(Cl)c1	71496604	VZRUTJXRCNJJFU-UHFFFAOYSA-N	170.643	1.646	0	50	ADAA	
Nc1cc(Cl)cc(F)c1N	81991184	GSIHTVJIAVTOOI-UHFFFAOYSA-N	160.579	1.644	0	50	ADAA	in-vitro
C[C@@H](O)CC1CC1	82999800	KNQQUHYWTTUEQJ-RXMQYKEDSA-N	100.161	1.167	0	50	ADAA	in-vitro
C[C@H](F)c1cc(N)n[nH]1	95644385	FARUXUWYPBJAIM-VKHMYHEASA-N	129.138	1.022	0	50	ADAA	
Nc1ccc(C=O)c(Cl)c1F	95835423	KRBYVFWVUDTYHR-UHFFFAOYSA-N	173.574	1.874	0	50	ADAA	in-vitro
C[C@@H]1CN[C@@H]2CCCC[C@H]2O1	238854507	OBXYMHAJTBIDRM-IWSPIJDZSA-N	155.241	1.306	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1N	261038691	CFRDVZHAVFJIFL-QLEHZGMVSA-N	197.278	1.313	0	50	ADAA	
C=CC(=O)N1CCSCC[C@H]1C	306640253	PERZLGSOGXRDHJ-MRVPVSSYSA-N	185.292	1.526	0	50	ADAA	
C[C@@]1(C(=O)O)NCCc2ccsc21	584880225	MXLNGMCCKHIIDV-SECBINFHSA-N	197.259	1.194	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C	701035989	WCDISIAOEUSLAW-ODHVRURNSA-N	183.251	1.101	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H]1COC=C1O	888084633	MJHWNUOTYBPLQX-ZCFIWIBFSA-N	186.207	1.374	0	50	ADAA	in-vitro
CCC(O)(CC)[C@@H](N)C1CC1	958527597	AVRRYQFGRJITOR-QMMMGPOBSA-N	157.257	1.275	0	50	ADAA	
CC(=O)Nc1ccc(C)cc1	80878	YICAMJWHIUMFDI-UHFFFAOYSA-N	149.193	1.953	0	50	ADAA	in-vitro
CCn1cc(Br)c(C)n1	191067	HYPZYLLRIDYELJ-UHFFFAOYSA-N	189.056	1.974	0	50	ADAA	in-vitro
CCOC(=O)COc1ccccc1	397506	MGZFVSUXQXCEHM-UHFFFAOYSA-N	180.203	1.629	0	50	ADAA	in-vitro
COc1ccc(F)cc1C=O	2516794	CRLDWFVRQNUUSZ-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
Clc1ccc2[nH]nnc2c1	5425428	PZBQVZFITSVHAW-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
Nc1nc2ccc(C=O)cc2s1	9291101	DCNYZCPMDDDDLR-UHFFFAOYSA-N	178.216	1.691	0	50	ADAA	in-vitro
NCC1(c2cccs2)CCOCC1	12370710	LBEBHUWSRFXHQR-UHFFFAOYSA-N	197.303	1.755	0	50	ADAA	
O[C@H]1CCCc2cccnc21	12650546	YCQHYOBSOVFBEB-QMMMGPOBSA-N	149.193	1.451	0	50	ADAA	in-vitro
Cc1cnc(Cl)nc1	14982419	APRMCBSTMFKLEI-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
COc1ncc(Cl)cc1C(=O)O	32911355	DPIJNAABZCWXFD-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
O=[S@](O)C1CCCCC1	33403964	RVAUVEOTZNLMQL-UHFFFAOYSA-N	148.227	1.541	0	50	ADAA	
CCOC(=O)c1ccc(OCC)nc1	34414846	FBQJIRFPCZOBRI-UHFFFAOYSA-N	195.218	1.657	0	50	ADAA	
COc1ccc(C(=O)O)cc1C=O	44185419	LAQPQIRPQCMEHG-UHFFFAOYSA-N	180.159	1.206	0	50	ADAA	in-vitro
Nc1cc(OCc2ccccc2)[nH]n1	72319673	DPMPAHAAODHNKV-UHFFFAOYSA-N	189.218	1.571	0	50	ADAA	
COc1ccc2oc(C(=O)O)nc2c1	72338580	SNQUKJWKYRHONV-UHFFFAOYSA-N	193.158	1.535	0	50	ADAA	in-vitro
CN1C(=O)CNc2cc(Cl)ccc21	76890391	KCCDAWOBCMZDBX-UHFFFAOYSA-N	196.637	1.728	0	50	ADAA	
Clc1ncccc1C1OCCO1	169053172	XYWMFXWEWANASB-UHFFFAOYSA-N	185.610	1.780	0	50	ADAA	
C[C@@]1(CN)OCCc2sccc21	198483123	NIBDYNBWJDEMKA-VIFPVBQESA-N	183.276	1.495	0	50	ADAA	in-vitro
Oc1cnc2c(c1)CCCN2	220485253	UXKQKKRFVMQLKU-UHFFFAOYSA-N	150.181	1.145	0	50	ADAA	
Nc1ccc([C@@H]2CCC(=O)N2)cc1	238590184	AHNRHYLMLVGCOC-VIFPVBQESA-N	176.219	1.220	0	50	ADAA	in-vitro
CCOc1ncc(O)cc1Cl	261493987	NJDZQCDTEISYGE-UHFFFAOYSA-N	173.599	1.839	0	50	ADAA	
C=CC(=O)N1C[C@@]2(C)COC[C@@]2(C)C1	863970594	NMBIYGDXYGZSQW-PHIMTYICSA-N	195.262	1.057	0	50	ADAA	
N[C@H]1C[C@](O)(c2ccc(F)cc2)C1	1857787263	CHDPSRSEKZHNLE-AOOOYVTPSA-N	181.210	1.134	0	50	ADAA	
C=CC(=O)N[C@H](C)c1c(C)n[nH]c1C	1875374646	BONKHQVNYFFLSH-ZCFIWIBFSA-N	193.250	1.390	0	50	ADAA	
CCc1cccc(C)c1NN	85255	RNOZNCRHRYXBTD-UHFFFAOYSA-N	150.225	1.843	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(NC(C)=O)s1	282310	FPWZHUQEYFFTEI-UHFFFAOYSA-N	198.247	1.665	0	50	ADAA	
CCOC(=O)[C@@H]1CCCC[C@H]1N	332581	VODUKXHGDCJEOZ-HTQZYQBOSA-N	171.240	1.067	0	50	ADAA	
Cc1cccc2nc(C=O)cn12	337680	WNIYPDOZDBSIIE-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
COc1cccs1	389547	OKEHURCMYKPVFW-UHFFFAOYSA-N	114.169	1.757	0	50	ADAA	
Cc1ccc2cccnc2n1	1296708	FSWRUYCICUXURT-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	in-vitro
CC(C)(CO)c1ccccc1	1587733	ZVSCENGNXWPDPL-UHFFFAOYSA-N	150.221	1.957	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1ccccc1	1600072	WRGLZAJBHUOPFO-UHFFFAOYSA-N	178.187	1.432	0	50	ADAA	in-vitro
CC(C)[C@@H](O)CC[C@H](O)C(C)C	2381565	IIEGQVRKIRPFFP-UWVGGRQHSA-N	174.284	1.800	0	50	ADAA	
O=S1(=O)CC[C@@H](c2ccccc2)C1	4017412	LKPQZMTWAPOZMV-SNVBAGLBSA-N	196.271	1.589	0	50	ADAA	
Cc1cc(N)sn1	4240488	CQMHIXRPQGPCNT-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
O=C(O)C(F)(F)C(F)(F)F	4262401	LRMSQVBRUNSOJL-UHFFFAOYSA-N	164.029	1.269	0	50	ADAA	
NCc1cccc2cnccc12	12397640	CBDCFKLGMRFTRX-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
C/C(=C\Br)CO	12416533	VFZCSFMDONRPQB-DUXPYHPUSA-N	151.003	1.277	0	50	ADAA	in-vitro
C[C@@H]1CN1C(=O)OC(C)(C)C	18671634	VQLIJOWSVJKBFP-VJSCVCEBSA-N	157.213	1.626	0	50	ADAA	in-vitro
c1cc2c(cn1)CCCN2	24190176	ARCSZHIPWBDSGJ-UHFFFAOYSA-N	134.182	1.440	0	50	ADAA	
CCOC(=O)c1c(C)noc1Cl	26506555	UGTFATLKCZMRGT-UHFFFAOYSA-N	189.598	1.813	0	50	ADAA	
CCCCCCC(=O)N(C)OC	34111949	KEBIAROJONVPPL-UHFFFAOYSA-N	173.256	1.977	0	50	ADAA	in-vitro
Clc1cncc2[nH]cnc12	42750018	LQUJKUXIIDQDTD-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
COc1cnc2[nH]cc(C(=O)O)c2c1	44712759	XYCDATHBLOHRCZ-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
C[C@](N)(C1CC1)C(F)(F)F	71790788	OUONWDBVSAWBDK-YFKPBYRVSA-N	153.147	1.676	0	50	ADAA	in-vitro
C=Cc1cccc(S(C)(=O)=O)c1	149019607	YGIMSYWJPSXYAQ-UHFFFAOYSA-N	182.244	1.733	0	50	ADAA	
Clc1ncc2occc2n1	218364575	NYDZWXUOHCWHGO-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	
c1cc2c(cn1)OCC21CCNCC1	238098637	RJDHXPUNKNDSKI-UHFFFAOYSA-N	190.246	1.095	0	50	ADAA	
Cn1ncc(C2CC2)c1C=O	257840108	NOUFEJAIBINKSX-UHFFFAOYSA-N	150.181	1.110	0	50	ADAA	
O=C(O)CCc1nc(C(F)F)no1	669372768	YXCPSHFGOTVVCN-UHFFFAOYSA-N	192.121	1.024	0	50	ADAA	
C[C@@H]1CCN1Cc1ccc(O)nc1	952849019	MEEURMPWTXQMSE-MRVPVSSYSA-N	178.235	1.381	0	50	ADAA	
CC(C)(O)c1ccccn1	161340	LUZJNRNNOOBBDY-UHFFFAOYSA-N	137.182	1.309	0	50	ADAA	
NC(=O)Nc1ccccc1	391870	LUBJCRLGQSPQNN-UHFFFAOYSA-N	136.154	1.177	0	50	ADAA	in-vitro
CCN(CC)CC(C)(C)CO	394084	YOWSYKCRNIREGL-UHFFFAOYSA-N	159.273	1.347	0	50	ADAA	
O=C1CCC[C@@H]2C(=O)CCC[C@H]12	401826	MKIFFVCLZZRCQL-YUMQZZPRSA-N	166.220	1.725	0	50	ADAA	
C[C@H](O)CCc1ccc(O)cc1	506563	SFUCGABQOMYVJW-QMMMGPOBSA-N	166.220	1.706	0	50	ADAA	biogenic,in-vitro
CC(=O)CCOCC(C)C	2522786	VDVQAHFUWSAGRT-UHFFFAOYSA-N	144.214	1.638	0	50	ADAA	in-vitro
CC(=O)c1cc(Cl)c(O)cc1O	2529829	CVJQCEUAIVQCDK-UHFFFAOYSA-N	186.594	1.954	0	50	ADAA	in-vitro
Fc1ccc2c(c1)CNC2	2559488	UYIALDLZAMTNLK-UHFFFAOYSA-N	137.157	1.429	0	50	ADAA	in-vitro
Cc1nn(CC(=O)O)c2ccccc12	4110703	LFDOOTGCEZRKSA-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
CNCc1ccc(-c2cncnc2)cc1	4271668	AKANTTBTKVSRKO-UHFFFAOYSA-N	199.257	1.863	0	50	ADAA	in-vitro
COCCNC1CCC(C)CC1	4996414	QPVUYHWNAFVNBY-UHFFFAOYSA-N	171.284	1.801	0	50	ADAA	
CC(C)C(=O)N1CCCC[C@@H]1C(=O)O	11638395	MQRWLGCCLNOSLL-MRVPVSSYSA-N	199.250	1.108	0	50	ADAA	in-vitro
CNCc1ccc2nsnc2c1	19088373	BYLLNBJLPHZUNF-UHFFFAOYSA-N	179.248	1.411	0	50	ADAA	
O[C@H]1CCc2cccnc21	25920695	XLPDFBUFTAWCIB-ZETCQYMHSA-N	135.166	1.061	0	50	ADAA	in-vitro
FC1(F)[C@H]2CCC[C@@H]1CNC2	57218857	NGVPSBONRJASED-KNVOCYPGSA-N	161.195	1.641	0	50	ADAA	
CC(=O)[C@@H](C)C(=O)Nc1ccccc1	71773895	RNZCXQSXXMSWPG-MRVPVSSYSA-N	191.230	1.850	0	50	ADAA	
O=S(=O)(c1ccccc1)C12CC1C2	136720022	GJORDRKZOZLVKK-UHFFFAOYSA-N	194.255	1.623	0	50	ADAA	
CC1(C)CC[C@H]1O	142081214	XHCDLTIWJSWMHC-RXMQYKEDSA-N	100.161	1.167	0	50	ADAA	in-vitro
COC(=O)c1c(O)ccc2ncoc12	167089240	MQCNSLUZBIIJIR-UHFFFAOYSA-N	193.158	1.320	0	50	ADAA	
COB1O[C@@H](C)CC(C)(C)O1	170162917	KASTZDSYCGXZIB-LURJTMIESA-N	158.006	1.222	0	50	ADAA	
Nc1ccccc1S(=O)(=O)C1CC1	201140747	JOVGCDJBUVAZEU-UHFFFAOYSA-N	197.259	1.205	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	201270455	CRGOACNDJXEJHP-GRDBIXFFSA-N	151.253	1.770	0	50	ADAA	
O=c1[nH]cccc1C(F)F	205593816	UOVCWSJGWRBCOW-UHFFFAOYSA-N	145.108	1.313	0	50	ADAA	
CC1(C)[C@H](N)C[C@H]1CCC(=O)O	211156516	IFSZZMXHEGRJAQ-RNFRBKRXSA-N	171.240	1.225	0	50	ADAA	
CC1(C)CN[C@@H]1C1CC1	225513866	MTIQDCJQUMGVQG-SSDOTTSWSA-N	125.215	1.394	0	50	ADAA	in-vitro
O=C1NCCc2c(Cl)cc(F)cc21	236217075	LTELMNPTESHSDG-UHFFFAOYSA-N	199.612	1.765	0	50	ADAA	
C=C=CC	256080790	QNRMTGGDHLBXQZ-UHFFFAOYSA-N	54.092	1.347	0	50	ADAA	in-vitro
C[C@]1(F)CCNC[C@H]1F	261507848	MVLFOADGNMQTJM-RITPCOANSA-N	135.157	1.046	0	50	ADAA	
C=CC(=O)N[C@H]1CSC[C@H]1C	306574062	IODPAYYAYMCSGF-RQJHMYQMSA-N	171.265	1.040	0	50	ADAA	
NCC1CC2(C1)CC2(F)F	409429682	DAGVETNPHHNTKM-UHFFFAOYSA-N	147.168	1.381	0	50	ADAA	
CC(C)(C)OC(=O)[C@]1(C)CCN1	1535646083	UDCIUIYQQXJMCW-VIFPVBQESA-N	171.240	1.080	0	50	ADAA	
COc1ccc(CCC(N)=O)cc1	74759	KJTPQBNWEZJJBI-UHFFFAOYSA-N	179.219	1.113	0	50	ADAA	biogenic,in-vitro
c1cc(CCN2CCCC2)ccn1	163336	GNJYGFKCUMGKOY-UHFFFAOYSA-N	176.263	1.720	0	50	ADAA	in-vivo
N[C@H](CC(=O)O)c1ccsc1	170335	UPDVATYZQLTZOZ-ZCFIWIBFSA-N	171.221	1.223	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)[C@](C)(O)C(C)(C)C	397142	SXKIMXJUJRGCQG-XCBNKYQSSA-N	188.267	1.593	0	50	ADAA	
CC(=O)c1cccnc1	1587582	WEGYGNROSJDEIW-UHFFFAOYSA-N	121.139	1.284	0	50	ADAA	endogenous,in-man
CCOC(=S)SCC(=O)O	1760604	CZLONQRTHUAGMG-UHFFFAOYSA-N	180.250	1.126	0	50	ADAA	in-vitro
c1ccc2c3c([nH]c2c1)CCNCC3	2018608	NGUNYFTXLWTSNC-UHFFFAOYSA-N	186.258	1.856	0	50	ADAA	in-vitro
Oc1cnccc1Cl	2583363	GQORRJKLCCMNPX-UHFFFAOYSA-N	129.546	1.441	0	50	ADAA	in-vitro
COc1cc(C=O)cc(F)c1O	2583624	OOGOFUKAJDPHDJ-UHFFFAOYSA-N	170.139	1.352	0	50	ADAA	
OC[C@H]1CCc2ccccc2O1	4287719	KDLVSGWUKFJFTL-SECBINFHSA-N	164.204	1.373	0	50	ADAA	in-vitro
CC(C)(C)c1cc(N)c(C(N)=O)s1	4293720	MKHZJBZWKNDDCN-UHFFFAOYSA-N	198.291	1.727	0	50	ADAA	in-vitro
CCCSc1ncc(C=O)cn1	4487040	WIMOKHQOYWCCPI-UHFFFAOYSA-N	182.248	1.791	0	50	ADAA	in-vitro
COC1CCCC1	5997769	SKTCDJAMAYNROS-UHFFFAOYSA-N	100.161	1.575	0	50	ADAA	in-vitro
C1CC[C@@H]2CN[C@H]2C1	20596525	OQDPEXFDRKDVPE-RQJHMYQMSA-N	111.188	1.148	0	50	ADAA	
Cc1ccn2c(C=O)cnc2c1	34448627	RSNMQARSZMAYQS-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
Cc1cc([C@H]2C[C@@H]3CC[C@H]2N3)on1	38174984	GEEFPQBPVBFCSD-XHNCKOQMSA-N	178.235	1.591	0	50	ADAA	
COC(=O)Cc1ccccc1C=O	39189564	HGYCMAAUZWDACG-UHFFFAOYSA-N	178.187	1.215	0	50	ADAA	in-vitro
CC(=O)Nc1ccnc(C)c1	40435344	XSNZNZJXEGKLQG-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	
O=C1CCc2ccccc2CCN1	45027757	VXTRUHWTBSSGTI-UHFFFAOYSA-N	175.231	1.292	0	50	ADAA	
OCc1cc(Cl)cs1	62709804	ZITLTSGBFHFCOG-UHFFFAOYSA-N	148.614	1.894	0	50	ADAA	in-vitro
FC[C@H](F)C(F)(F)F	63146253	ZDCWZRQSHBQRGN-REOHCLBHSA-N	134.047	1.856	0	50	ADAA	
O=C(O)/C=C/c1ccncc1F	157504163	CVHRBHXXXSAHAO-OWOJBTEDSA-N	167.139	1.319	0	50	ADAA	
CN[C@H]1C[C@H](C)O[C@H](C)C1	238853943	LTFZSDZHUIFZIZ-RNLVFQAGSA-N	143.230	1.162	0	50	ADAA	
CC1(NC(=O)NC2(C)CC2)CC1	584907020	NAAONROYYJWQQW-UHFFFAOYSA-N	168.240	1.391	0	50	ADAA	
C[C@H]1[C@@H](CCC(=O)O)C[C@@H](C)N1C	1772770025	NIHVXHZPCRQPES-VGMNWLOBSA-N	185.267	1.580	0	50	ADAA	
CS(=O)(=O)c1ccc(Cl)cc1	75300	LMCOQDVJBWVNNI-UHFFFAOYSA-N	190.651	1.744	0	50	ADAA	biogenic
CN(C)C[C@@H]1CCCCC1=O	133297	QDHLEFBSGUGHCL-QMMMGPOBSA-N	155.241	1.307	0	50	ADAA	in-vitro
CN1C(=O)O[C@@H](c2ccccc2)C1=O	174459	WMLVWVUSHAFTTA-QMMMGPOBSA-N	191.186	1.336	0	50	ADAA	
Cn1cnc2cc(O)ccc21	369537	NDDDURSMVVKBTL-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	in-vitro
[O-][n+]1ccccc1-c1ccccn1	402372	KIKATWFLYDKKOL-UHFFFAOYSA-N	172.187	1.382	0	50	ADAA	
OC[C@@H]1Cc2ccccc2N1	403416	GRPOFAKYHPAXNP-QMMMGPOBSA-N	149.193	1.016	0	50	ADAA	in-vitro
CCCn1nc(C)cc1N	815694	MTCLLJFZYXMFAX-UHFFFAOYSA-N	139.202	1.184	0	50	ADAA	in-vitro
CC(=O)c1cc(CC(=O)O)cs1	1296255	MJVYNWQVFSTJEY-UHFFFAOYSA-N	184.216	1.578	0	50	ADAA	in-vitro
OCC1(c2ccccc2)CCNCC1	1730662	YXDQCHJILIFZBY-UHFFFAOYSA-N	191.274	1.300	0	50	ADAA	in-vitro
O=C(O)c1cc(O)ccc1F	2386508	CZNFABVUVHWEJF-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
COCCNCCOc1ccccc1	2555556	AKZOZLOKDOIJKD-UHFFFAOYSA-N	195.262	1.301	0	50	ADAA	in-vitro
c1ccc2nc(C3=NCCN3)ccc2c1	2565858	OSUVWJGCKQEMHK-UHFFFAOYSA-N	197.241	1.585	0	50	ADAA	in-vivo
CCCOC(=O)C(C)(C)C	2569242	QMKUYPGVVVLYSR-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	in-vitro
CCOc1nccnc1C	2575506	MMKWCKGYULOKET-UHFFFAOYSA-N	138.170	1.184	0	50	ADAA	endogenous,in-man
Cc1cc(=O)c2cc(N)ccc2[nH]1	8733395	VMOLEJRCXLMFFH-UHFFFAOYSA-N	174.203	1.419	0	50	ADAA	biogenic,in-vitro
O=C1C[C@@H](CO)CN1c1ccccc1	11893439	JVDJUABJKGWBCD-SECBINFHSA-N	191.230	1.032	0	50	ADAA	in-vitro
c1cncc(O[C@@H]2CCCNC2)c1	13704014	GHJPZQCAVQYABA-SNVBAGLBSA-N	178.235	1.212	0	50	ADAA	in-vitro
Nc1c(O)cccc1Br	16125294	JBNSVEGZVHJLMS-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
CC(C)c1ccc(N)cn1	21982260	XYGFISRAXLLACA-UHFFFAOYSA-N	136.198	1.787	0	50	ADAA	
Cc1nn(C(C)C)cc1/C=C/C(=O)O	26547145	BSHLNFSUVYQZOZ-SNAWJCMRSA-N	194.234	1.870	0	50	ADAA	
C1=CCC2(C1)CCCN2	40457258	ABQGEZKCJAMUSS-UHFFFAOYSA-N	123.199	1.459	0	50	ADAA	
O[C@@H]1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	45070784	YCNFZNZETPWUPW-ZOZBQHSOSA-N	148.205	1.355	0	50	ADAA	
NCc1ccc(C2CCNCC2)cc1	75904711	PNHZOKFEUJOPLK-UHFFFAOYSA-N	190.290	1.612	0	50	ADAA	
CCOC(=O)[C@@H]1CCCc2cncn21	82046771	KKVFMRXKYPNVQU-VIFPVBQESA-N	194.234	1.324	0	50	ADAA	
CC(C)(C)NCCCCOC(N)=O	96027345	BTKAKKAATXRRDZ-UHFFFAOYSA-N	188.271	1.250	0	50	ADAA	
Nc1ccc([C@@H]2COC(=O)N2)cc1	108369175	QVRHLYNOPCGNJT-QMMMGPOBSA-N	178.191	1.050	0	50	ADAA	
COc1cnn(Cc2ccccc2)c1	116904348	MBEXEUYLJHYMIR-UHFFFAOYSA-N	188.230	1.940	0	50	ADAA	
CC/C(C)=C/CCO	136145923	OPKSUXHYTUKXGR-FNORWQNLSA-N	114.188	1.725	0	50	ADAA	
CC1CC(CCN)C1	215799787	AEVQSWWVDSNVSX-UHFFFAOYSA-N	113.204	1.381	0	50	ADAA	
Cc1cc(C(=O)O)c(Cl)cc1N	238526507	TZZDMHQYJWDAME-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	
N[C@H]1CC[C@@H](NCC2CC2)CC1	238689411	MXVXPXAVMZCYEW-MGCOHNPYSA-N	168.284	1.256	0	50	ADAA	
COC[C@]1(O)[C@@H](C)CCC[C@H]1C	261507299	HFKWDFSCAUIPRW-ILWJIGKKSA-N	172.268	1.820	0	50	ADAA	
NC1(c2nccc(C(F)F)n2)CCC1	306211145	PYNDBAHDDSUQSI-UHFFFAOYSA-N	199.204	1.752	0	50	ADAA	
Cc1nccc(N2CCC[C@H]2CF)n1	335928054	LKLBYFUISFLTNG-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
CC[C@@H](C)CCN1CC[C@@H](C(N)=O)C1	585117379	ZVNOMUHNUSKKQS-NXEZZACHSA-N	198.310	1.230	0	50	ADAA	
N[C@@]12CCCCC[C@@H]1OCC2	1535543924	ZPKQPXJAOVBOEU-DTWKUNHWSA-N	155.241	1.437	0	50	ADAA	
CCCc1ccc(OCCN)c(O)c1	1857533471	UTLBRDXCXUQMBG-UHFFFAOYSA-N	195.262	1.682	0	50	ADAA	
Cc1ncccc1C(=O)O	336741	HNTZKNJGAFJMHQ-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
O=Cc1cn(-c2ccccc2)nn1	1391277	AQBWYVZHTYJMES-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
OC[C@@H]1CCCN2CCCC[C@@H]12	1669260	HDVAWXXJVMJBAR-UWVGGRQHSA-N	169.268	1.243	0	50	ADAA	biogenic,in-vitro
COC(=O)[C@@H]1O[C@H]1c1ccccc1	1684702	HAFFKTJSQPQAPC-DTWKUNHWSA-N	178.187	1.300	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)c(N)c1C	1722298	MUOBMUYSNYMSDM-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	in-vitro
Fc1ccc2n[nH]cc2c1	2540325	LIWIWTHSKJBYDW-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
O=C(O)c1cc(F)cnc1Cl	2598037	WMADTZFXZAITIR-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
CC(=O)n1nnc2ccccc21	3164434	NIIUIBKEGRPPDK-UHFFFAOYSA-N	161.164	1.091	0	50	ADAA	in-vitro
CNC[C@@H]1COc2ccccc2O1	3684680	RPZMFKMYOVWSQN-MRVPVSSYSA-N	179.219	1.046	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCC[C@H]2NCCC[C@@H]21	4955457	ZBZWFZQSKTXWNB-HBNTYKKESA-N	197.278	1.470	0	50	ADAA	
C=Cn1nnc2ccccc21	5382887	OKHGMSQINQQCIE-UHFFFAOYSA-N	145.165	1.532	0	50	ADAA	
CCONC(=O)c1ccccc1	15779742	HMURKIUWFIQGOI-UHFFFAOYSA-N	165.192	1.368	0	50	ADAA	
Brc1cnc2nccn2c1	16125217	BQMWMOQCMFLRQQ-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
N=C(N)Nc1cccc(F)c1	26423539	LABHBMYCBQAGMN-UHFFFAOYSA-N	153.160	1.131	0	50	ADAA	in-vitro
CC[C@@]1(c2ccccc2)CNC(=O)N1	34412598	BEYJAJJRSHXPMV-NSHDSACASA-N	190.246	1.605	0	50	ADAA	
O=C1COC(=O)c2ccccc21	39120514	FRPUZPKXFMJGKF-UHFFFAOYSA-N	162.144	1.040	0	50	ADAA	
Cn1nccc1Cl	39210078	UFXKNUCUAXZUEB-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
Nc1sc2c(c1C(=O)O)CCOC2	40457287	PISWGKLHWQOPNZ-UHFFFAOYSA-N	199.231	1.101	0	50	ADAA	
CCOC(=O)[C@@H](N)Cc1ccccc1	54954624	CJGXMNONHNZEQQ-JTQLQIEISA-N	193.246	1.120	0	50	ADAA	in-vitro
N[C@@H]1CCOc2c(F)ccc(F)c21	70819618	ONHGXVMUVYBWQO-SSDOTTSWSA-N	185.173	1.747	0	50	ADAA	in-vitro
Clc1nc2cccnc2o1	71863946	ISONIAAHFNNUKU-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	
COc1c(F)cccc1[C@H](C)N	75067637	XKDDLSQQLGMSCP-LURJTMIESA-N	169.199	1.854	0	50	ADAA	in-vitro
NCc1csc(Cl)c1	83268056	LYPVLWZGILSXRK-UHFFFAOYSA-N	147.630	1.860	0	50	ADAA	in-vitro
CC[C@@]1(CN)OCCc2ccccc21	225413698	RBFODLJQOZFKJW-LBPRGKRZSA-N	191.274	1.823	0	50	ADAA	in-vitro
O=C1[C@H]2CCC[C@H]1[C@@H](O)CC2	238695918	DXCDASFNJFCEFP-FXQIFTODSA-N	154.209	1.127	0	50	ADAA	
CCn1cnc2snc(C)c2c1=O	306370699	NLTJNRWHVXSNOO-UHFFFAOYSA-N	195.247	1.181	0	50	ADAA	
O[C@@H]1CCC[C@@H]2C[C@H]2CC1	306473962	LHQPCKYMINRXLT-IWSPIJDZSA-N	140.226	1.948	0	50	ADAA	
Cc1ccc(C)c(N2CCNCC2)c1	156559	YRIFWVMRUFKWLM-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	in-vitro
O=Cc1c[nH]c(-c2ccccc2)n1	164642	LFKJFIOTRHYONM-UHFFFAOYSA-N	172.187	1.889	0	50	ADAA	in-vitro
CCCN(CCO)Cc1ccccn1	277688	BGIUPARCNWPFCQ-UHFFFAOYSA-N	194.278	1.286	0	50	ADAA	
C[C@@H](O)Cc1cccs1	393965	FQOLCQNLKZBNMM-ZCFIWIBFSA-N	142.223	1.671	0	50	ADAA	in-vitro
Cc1ccc(C)n1C	1574315	YRABRACUKBOTKB-UHFFFAOYSA-N	109.172	1.642	0	50	ADAA	endogenous,in-man
COc1cc(C[C@@H](C)N)cc(OC)c1	1637811	PDCLPGSYMZLLDX-MRVPVSSYSA-N	195.262	1.594	0	50	ADAA	in-vitro
CCc1nnc(Cl)s1	1701726	CLUNMUKPUZKTQF-UHFFFAOYSA-N	148.618	1.754	0	50	ADAA	in-vitro
C[C@H](N)Cc1c[nH]c2ccc(O)cc12	2012156	LYPCGXKCQDYTFV-ZETCQYMHSA-N	190.246	1.763	0	50	ADAA	in-vivo
CC[C@@](C)(O)C(C)C	2034547	RFZHJHSNHYIRNE-SSDOTTSWSA-N	116.204	1.803	0	50	ADAA	
CCOC(=O)c1ccc(F)c(N)c1	2513308	XRJOTWKQZHOXTM-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	in-vitro
COc1ccc(C(N)=O)c(F)c1F	2528366	FOIQVQNWHYZQBJ-UHFFFAOYSA-N	187.145	1.072	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(OC)c(N)c1	2566133	FEWCDEPEMGXGFK-UHFFFAOYSA-N	195.218	1.454	0	50	ADAA	in-vitro
CC1=CC(=O)OC(C)(C)C1	4577245	ZSQHRLJAKWRVJQ-UHFFFAOYSA-N	140.182	1.658	0	50	ADAA	in-vitro
CCNC(=O)Cc1ccc(C)cc1	4704378	AROBVDMTHIIHFI-UHFFFAOYSA-N	177.247	1.674	0	50	ADAA	
CC[C@@H](C)NCc1ccncc1	5823178	CPSUFMPNNGXEMJ-SECBINFHSA-N	164.252	1.970	0	50	ADAA	in-vitro
Cc1ccc(OC[C@H](C)N)cc1	11849659	IKSQZYUYDAEOEE-VIFPVBQESA-N	165.236	1.721	0	50	ADAA	in-vitro
O=Cc1cccc(Cn2cccn2)c1	12370541	VKSSMLBTEXYZDT-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
CN(C)C(F)(F)C(F)F	15442293	VIRGYRZBWQFJGJ-UHFFFAOYSA-N	145.099	1.406	0	50	ADAA	
Cc1nccn1CC[C@H]1CCCCN1	19089482	MKRROSUSQSOCPI-LLVKDONJSA-N	193.294	1.724	0	50	ADAA	
CC(=O)Nc1cccc(C(=O)O)c1C	20136410	NWXFTFZSOVTXIX-UHFFFAOYSA-N	193.202	1.652	0	50	ADAA	in-vitro
COc1n[nH]c2ccccc12	24549649	DHIHZLGSYHTLMS-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	
OC1CCC(F)(F)CC1	31176421	XTJZBCBHCPQASK-UHFFFAOYSA-N	136.141	1.557	0	50	ADAA	in-vitro
C[C@H]1CCCCCO1	34345439	YCKHLJPATBGLSF-ZETCQYMHSA-N	114.188	1.966	0	50	ADAA	
CN(C)C(=O)c1cccc(C(=O)O)c1	35347716	WBZUWTTYEQKRHF-UHFFFAOYSA-N	193.202	1.087	0	50	ADAA	in-vitro
COC(=O)N1C=CC=CC=C1	38227842	ZPTRHMXCWJANQK-UHFFFAOYSA-N	151.165	1.652	0	50	ADAA	
CN(C)CC[C@H](O)c1cccc(F)c1	53986460	UHXKJBNUUIZCOC-NSHDSACASA-N	197.253	1.811	0	50	ADAA	
Nc1c(C(=O)O)ccnc1Cl	71255890	OCZSHUDRIPCTBS-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
C1S[C@@H]2CS[C@@H]3CS[C@H]1N32	71774272	DWPKOYWBTAODAY-HSUXUTPPSA-N	191.346	1.507	0	50	ADAA	
CCOC(=O)C[C@H]1CCN[C@@H](C)C1	73657622	TUNOZOLGUBFDSM-IUCAKERBSA-N	185.267	1.328	0	50	ADAA	
Cc1csc(C(C)(C)O)n1	75845953	GMCDPTLIQCOSBT-UHFFFAOYSA-N	157.238	1.679	0	50	ADAA	in-vitro
COC(=O)CC[C@H](CN)C(F)(F)F	115688706	KKRBFHDEOGWXNV-RXMQYKEDSA-N	199.172	1.077	0	50	ADAA	
O=C(Nc1cc(Cl)ncn1)C1CC1	168544022	BUSFZLOJJZRCQJ-UHFFFAOYSA-N	197.625	1.479	0	50	ADAA	
COc1ccc([C@H](N)C2CC2)nc1	255189086	NOUSTBMLHXRSFO-SNVBAGLBSA-N	178.235	1.500	0	50	ADAA	
CC(C)(C)[C@@]1(CN)CCCO1	1535345492	HPKNTDCRBSNGEA-VIFPVBQESA-N	157.257	1.540	0	50	ADAA	
O=Cc1ccnn1[C@@H]1CC1(F)F	1535639517	JLNXHLZUSAGGHI-ZCFIWIBFSA-N	172.134	1.276	0	50	ADAA	
COCc1ccc(O)cc1	394208	AHXXIALEMINDAW-UHFFFAOYSA-N	138.166	1.539	0	50	ADAA	biogenic,in-vitro
CCNC(=O)NC1CCCCC1	395223	BBUVNFZPAAVCSX-UHFFFAOYSA-N	170.256	1.638	0	50	ADAA	
Nc1nccc(C(F)(F)F)n1	1023366	NKOTXYPTXKUCDL-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
Cc1nc(Cl)ncc1N	1764830	RZAKVHVZRSQZEQ-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
C=CC(=O)NCc1ccccc1	2146763	OHLHOLGYGRKZMU-UHFFFAOYSA-N	161.204	1.489	0	50	ADAA	in-vitro
CSc1nnc(S)s1	2269606	CFWGYKRJMYXYND-UHFFFAOYSA-N	164.280	1.549	0	50	ADAA	in-vitro
Cc1cc(C=O)ccc1O	2539478	BAKYASSDAXQKKY-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
CCc1ccccc1NC(=O)C(=O)O	2786946	WDZMNPJDVPTESD-UHFFFAOYSA-N	193.202	1.272	0	50	ADAA	in-vitro
COc1cc(CN)ccc1OC(C)C	4227542	CGTRKTVKUQGORA-UHFFFAOYSA-N	195.262	1.941	0	50	ADAA	in-vitro
C[C@@H](Sc1ccccn1)C(=O)O	5739273	FAAIBCMHMKYUAH-ZCFIWIBFSA-N	183.232	1.647	0	50	ADAA	in-vitro
O=C(O)c1nccc2ncccc12	11612410	GZZARNGHJBDZPR-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
c1csc(C2CCNCC2)n1	11632065	GSIVGTATVPTMSM-UHFFFAOYSA-N	168.265	1.610	0	50	ADAA	in-vitro
CC(C)c1cc[nH]n1	12398538	ZICRALLMHKILDG-UHFFFAOYSA-N	110.160	1.533	0	50	ADAA	in-vitro
CC(C)CC1(N)CC1	19091113	YTAQAMHOCUWJIV-UHFFFAOYSA-N	113.204	1.524	0	50	ADAA	in-vitro
CNC(=O)c1ccc(Cl)c(N)c1	19092244	NHUPPRHOYJQRER-UHFFFAOYSA-N	184.626	1.282	0	50	ADAA	in-vitro
C[C@H](CN)N(C)c1ccccc1	19092271	MTGWEQNAYMYQLM-SECBINFHSA-N	164.252	1.470	0	50	ADAA	in-vitro
CC[C@H](CN)N1CCC(C)CC1	22178013	MPVDGJTZDIASNE-SNVBAGLBSA-N	170.300	1.456	0	50	ADAA	
C1CC[C@@H](CN2CCCC2)NC1	32445492	GJJCBYJAVZCDCB-JTQLQIEISA-N	168.284	1.224	0	50	ADAA	in-vitro
Cc1cccc([S@@](C)=O)c1	33835227	BWKUHXQKUYHJJG-JTQLQIEISA-N	154.234	1.732	0	50	ADAA	
O=C(O)c1nc2ccc(Cl)nc2[nH]1	35269935	YNJRKEMASYTHFC-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	
Oc1ccc2ncnc(Cl)c2c1	35569977	DOFQCJUTUJSCOP-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	in-vitro
O=C1CSc2ccccc2C1	38916109	KLYMTKVJYHTFIA-UHFFFAOYSA-N	164.229	1.904	0	50	ADAA	in-vitro
C1CNC[C@H](c2nnc(C3CC3)[nH]2)C1	41058755	ZCUSQAMYBYWEDZ-MRVPVSSYSA-N	192.266	1.149	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(O)c1F	47202829	GCYCCDMPSNIVDM-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	
c1ccc(CN2CCC23COC3)cc1	75824170	DTAPWPRTCQJUDA-UHFFFAOYSA-N	189.258	1.661	0	50	ADAA	
Nc1cc(=O)n(C2CCCCC2)[nH]1	100151289	RTDUYRANRMHFGD-UHFFFAOYSA-N	181.239	1.264	0	50	ADAA	
O=C1OCC(O)=C1Cc1ccccc1	100967989	BXEIAIJHNZRHPQ-UHFFFAOYSA-N	190.198	1.598	0	50	ADAA	
C[C@@]12CC(=O)CC[C@H]1C2	143794994	UAUPTAVQQXHYHZ-POYBYMJQSA-N	124.183	1.766	0	50	ADAA	
C[C@H]1CCC[C@@H](F)C1=O	238450411	CHVWRYSWQOSJAR-NTSWFWBYSA-N	130.162	1.714	0	50	ADAA	
Oc1cnccc1C(F)F	238675390	DXAPVRJHLUBRHU-UHFFFAOYSA-N	145.108	1.725	0	50	ADAA	
NCc1cn(CC2CCC2)cn1	255187920	HQBCXIIYPRLVQS-UHFFFAOYSA-N	165.240	1.142	0	50	ADAA	
C[C@H](F)CCNC(=O)N1CC(F)C1	335578353	ZSLQGVCJZFSTKA-LURJTMIESA-N	192.209	1.098	0	50	ADAA	
C/C(=C\Cl)Cn1cnc(N)c1	685951258	RYYSGCOPSLULOO-QHHAFSJGSA-N	171.631	1.608	0	50	ADAA	
N[C@@H]1CNC[C@H](C2CCCCC2)C1	757215648	WNLISJRBPFNPTK-MNOVXSKESA-N	182.311	1.504	0	50	ADAA	
Nc1ccc(C(F)(F)F)nc1	154421	IBOZOWZSXZNIHI-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(OC(C)=O)cc1	254933	AKOGNYJNGMLDOA-UHFFFAOYSA-N	194.186	1.537	0	50	ADAA	in-vitro
CCO[C@H]1CCCCO1	393848	BTHLKLUTMYTDFM-SSDOTTSWSA-N	130.187	1.550	0	50	ADAA	
C[C@H](N)C1CCCCC1	901368	XBWOPGDJMAJJDG-ZETCQYMHSA-N	127.231	1.914	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)nnc1Cl	967407	FRCXPDWDMAYSCE-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	
COc1ccc(N)c(Cl)c1	1686940	LNEVUNYUJNORRV-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)O[C@@H]1c1ccccc1	1733940	UPEAOFCHTFWNFG-PSASIEDQSA-N	178.187	1.601	0	50	ADAA	in-vitro
CCNC[C@H](O)c1cccc(O)c1	2040148	SQVIAVUSQAWMKL-JTQLQIEISA-N	181.235	1.035	0	50	ADAA	in-man
CNc1ccc(Cl)nn1	2391440	IHSYIVAZIINDFR-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
OCc1cc(Cl)ncc1F	2546084	ULYHGGNKEUYIKI-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)OCCO2	3882306	CWKXDPPQCVWXAG-UHFFFAOYSA-N	164.160	1.270	0	50	ADAA	in-vitro
Cc1cccc(OCCN)c1C	4227441	QFFKNTCASXEPOQ-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	
CNCC1CCN(CC(C)C)CC1	11889128	WEBFOWMPMLTBFU-UHFFFAOYSA-N	184.327	1.574	0	50	ADAA	in-vitro
CCOC(=O)c1cn[nH]c1Cl	14984316	WNRMFDPBDDKWFD-UHFFFAOYSA-N	174.587	1.240	0	50	ADAA	in-vitro
CC(=O)c1cc(C=O)n(C)c1	15014838	OWBXRSMVPDNIEH-UHFFFAOYSA-N	151.165	1.040	0	50	ADAA	in-vitro
Nc1cccc(C(F)(F)F)n1	19616464	NFYYDQMFURPHCC-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
Cc1ccc(CNCCN(C)C)cc1	19831411	HOBWUMPLORYSJV-UHFFFAOYSA-N	192.306	1.646	0	50	ADAA	
COC(=O)c1ccc(F)cc1OC	21985389	LJUAEPNTXDJBRX-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
O=Cc1cc(Br)ccn1	26439005	CKVQWOKUEZYWRQ-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	
CNCCN1CCCCCC1	32445484	PCSDSPLJOYHMEW-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	
Cn1c(CN)nc2cc(F)ccc21	37439210	QCMOSFGWLQSUCN-UHFFFAOYSA-N	179.198	1.171	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CC[C@H](C(=O)O)O2	39083857	GORAJUPUMWTLQH-SECBINFHSA-N	193.202	1.047	0	50	ADAA	
CC(C)c1cccc(N)n1	40448826	HAHXPMFFMRTIJV-UHFFFAOYSA-N	136.198	1.787	0	50	ADAA	in-vitro
CNC(=O)N(C)C(=O)c1ccccc1	71774353	PXBSNCRNNKRWEQ-UHFFFAOYSA-N	192.218	1.098	0	50	ADAA	
CCNc1nc(Cl)nc2nc[nH]c12	132958881	KOUDEUMDARQLLZ-UHFFFAOYSA-N	197.629	1.438	0	50	ADAA	
CC(C)c1ccc(CN)nc1	142223701	RYHAVPRXWYVIJP-UHFFFAOYSA-N	150.225	1.664	0	50	ADAA	
CC[C@@H](C)[C@@H](OC)C(=O)O	159686245	KLYDNPOWPQIVGF-PHDIDXHHSA-N	146.186	1.132	0	50	ADAA	in-vitro
Oc1ccc(OC(F)(F)F)c(O)c1	238721086	WQDAONGFOJASSW-UHFFFAOYSA-N	194.108	1.996	0	50	ADAA	
C[C@@]1(F)CCCCNC1	238851166	FPYOSODGQJUIBF-SSDOTTSWSA-N	131.194	1.488	0	50	ADAA	
CO[C@H](CO)C1CCCC1	258460256	GXZCXEDTELVBAG-MRVPVSSYSA-N	144.214	1.184	0	50	ADAA	
NC[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	306695518	VEQCQTAJUJYZOB-FPFOFBBKSA-N	147.168	1.236	0	50	ADAA	
CC1(N)C[C@@H]2CC[C@H](C1)S2	575556756	QTKQZTIJHNFSSA-DHBOJHSNSA-N	157.282	1.762	0	50	ADAA	
O=C1CC[C@@H]2C[C@H]1CCC2=O	107504	QWNPVTXLBMSEPN-RNFRBKRXSA-N	152.193	1.335	0	50	ADAA	
COC(=O)Cc1c[nH]c2ccccc12	391099	KTHADMDGDNYQRX-UHFFFAOYSA-N	189.214	1.883	0	50	ADAA	endogenous,in-man
COC(=O)[C@H](OC)c1ccccc1	409664	SMHXGVJSDWUGKC-SECBINFHSA-N	180.203	1.547	0	50	ADAA	in-vitro
CCCC(O)CCC	1648182	YVBCULSIZWMTFY-UHFFFAOYSA-N	116.204	1.948	0	50	ADAA	biogenic,in-vitro
Cc1cccc2c1OCC2=O	2031508	FRLLIMIJMRLFCC-UHFFFAOYSA-N	148.161	1.570	0	50	ADAA	in-vitro
Sc1nnc(-c2cccnc2)s1	2511076	JKGZFPMDTJXQEC-UHFFFAOYSA-N	195.272	1.889	0	50	ADAA	
COC(=O)[C@@H](N)CCc1ccccc1	2511758	YEPNFOMBMXWUOG-JTQLQIEISA-N	193.246	1.120	0	50	ADAA	in-vitro
C[C@H](N)[C@H]1C[C@H]2CC[C@@H]1C2	2528447	LPUCHTNHUHOTRY-RBXMUDONSA-N	139.242	1.770	0	50	ADAA	
OCc1ccc(N2CCCC2)nc1	2563898	RQBADLNZUDDIRG-UHFFFAOYSA-N	178.235	1.174	0	50	ADAA	in-vitro
Cc1cncs1	2563976	RLYUNPNLXMSXAX-UHFFFAOYSA-N	99.158	1.452	0	50	ADAA	endogenous,in-man
COC(=O)c1ccc2nccn2c1	3884293	BTDBMFODXFTFIL-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
NCCC1=CCCCC1	4261977	IUDMXOOVKMKODN-UHFFFAOYSA-N	125.215	1.836	0	50	ADAA	in-vitro
O=C(O)c1nsc2ccccc12	6117752	KTORKRBAIRTBCP-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
CCOCCOc1ccccc1N	8722926	ICMXWLOUBUAMKW-UHFFFAOYSA-N	181.235	1.684	0	50	ADAA	in-vitro
O=C(O)c1ccc2nc(O)sc2c1	8729883	USZSGINUZRHINQ-UHFFFAOYSA-N	195.199	1.700	0	50	ADAA	
Nc1cccc(-c2ncccn2)c1	12370560	GOCBKTKLGFLECW-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
COc1ccc(OC)c(O)c1	13376191	KYFBKHRLIHDKPB-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	
Oc1ccc(-c2cncnc2)cc1	16947727	NMRUJAHKZNMADZ-UHFFFAOYSA-N	172.187	1.849	0	50	ADAA	
Oc1ccc(S)cc1	19735431	BXAVKNRWVKUTLY-UHFFFAOYSA-N	126.180	1.681	0	50	ADAA	
O=Cc1ccnc(N2CCCC2)c1	20230891	QPKFMHRNVDJMLZ-UHFFFAOYSA-N	176.219	1.494	0	50	ADAA	in-vitro
CC1CCN([C@H](CN)C(C)C)CC1	22221152	PKIPECFUQYPWAD-LLVKDONJSA-N	184.327	1.702	0	50	ADAA	
CN(C)Cc1ccccc1C=O	22861760	GWLMZALRNYGLMQ-UHFFFAOYSA-N	163.220	1.561	0	50	ADAA	in-vitro
COc1cc(CO)ccc1C	28278665	SHVDSQSUDVJXEY-UHFFFAOYSA-N	152.193	1.496	0	50	ADAA	in-vitro
N=Cc1cccc(C(=O)O)c1O	38176087	LYCHQCXANCLPED-UHFFFAOYSA-N	165.148	1.088	0	50	ADAA	
C1CCN(C[C@H]2CCCCN2)CC1	38193759	QYKGBJGIKHJGFR-LLVKDONJSA-N	182.311	1.614	0	50	ADAA	in-vitro
c1cnn(CCN2CCCCC2)c1	38537760	XDCODYPNQAXQEL-UHFFFAOYSA-N	179.267	1.369	0	50	ADAA	in-vitro
Cc1cc2c(cc1Cl)OCC(=O)N2	42383811	ILBVDYONJMQLQR-UHFFFAOYSA-N	197.621	1.979	0	50	ADAA	in-vitro
CC1(C)OC(=O)[C@@H]2C[C@@]21C	45069958	AQSFHZUKVHTJIF-XNCJUZBTSA-N	140.182	1.348	0	50	ADAA	
CC1=C(C)[C@@H]2OC(=O)O[C@@H]12	45070268	OQMYKOVDKIETBE-WDSKDSINSA-N	140.138	1.240	0	50	ADAA	
CC(=O)CC(=O)c1ccccc1	100006468	CVBUKMMMRLOKQR-UHFFFAOYSA-N	162.188	1.848	0	50	ADAA	biogenic,in-vitro
Cn1cc(C(F)(F)F)c(C(=O)O)n1	148372122	DDCSKHXNYGOCEB-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	
CC(C)(O)C1CCC(O)CC1	150224963	SWTXIPGMIMZAIE-UHFFFAOYSA-N	158.241	1.308	0	50	ADAA	
CC[C@@]12CNC[C@H]1C2	204516163	ZAPBJKNMYYDVGK-RNFRBKRXSA-N	111.188	1.006	0	50	ADAA	
FC(F)(F)[C@@H]1[C@H]2CCNC[C@@H]21	238557536	NDMYUCOTFFEXFA-HCWXCVPCSA-N	165.158	1.404	0	50	ADAA	
Cn1cc(-c2c(Cl)cnn2C)cn1	904778652	RHLVZGCLXNUJCM-UHFFFAOYSA-N	196.641	1.474	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2CCCC(F)(F)[C@H]21	1775955479	XNZQFYKURCDGNN-HSUXUTPPSA-N	176.162	1.752	0	50	ADAA	
Cc1ccc2c(c1)n(C)c(=O)n2C	124780	ZKTCCUHXIBVVNU-UHFFFAOYSA-N	176.219	1.185	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)nsc1N	126361	ZDGBWOZFPKNORL-UHFFFAOYSA-N	186.236	1.210	0	50	ADAA	in-vitro
Cc1c(F)c(F)nc(F)c1F	409327	VMJPFTHPDLREJZ-UHFFFAOYSA-N	165.089	1.946	0	50	ADAA	in-vitro
CC1=NO[C@]2(O)C[C@@H]3[C@H]([C@H]12)C3(C)C	519057	GZCUMBXVOIWKDO-IBCQBUCCSA-N	181.235	1.373	0	50	ADAA	biogenic
O=C(O)CCCCCCCC(=O)O	1531036	BDJRBEYXGGNYIS-UHFFFAOYSA-N	188.223	1.886	0	50	ADAA	endogenous,fda
OCCCC(F)=C(F)F	2530956	FQJKNDRBOYATRC-UHFFFAOYSA-N	140.104	1.837	0	50	ADAA	in-vitro
CC(=O)Cc1ccc(C(=O)O)cc1	2561212	FLZUYXUBDVKWPO-UHFFFAOYSA-N	178.187	1.516	0	50	ADAA	in-vitro
NCc1ccc2ccccc2n1	2584853	HGHPGHVNTQSTNM-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CC(C)(C)ON=O	3861664	IOGXOCVLYRDXLW-UHFFFAOYSA-N	103.121	1.483	0	50	ADAA	
O=C1C[C@H](Cc2ccccc2)CO1	4181824	YKUMFVKVLCXLOE-JTQLQIEISA-N	176.215	1.792	0	50	ADAA	in-vitro
CC(=O)c1ccc(NCC(=O)O)cc1	4543136	AEXFITBEFOTRCS-UHFFFAOYSA-N	193.202	1.386	0	50	ADAA	
C[C@@H]1CC[C@@H](N2CCC[C@H](CO)C2)C1	5092903	HHZLAGZIXNRKKI-GRYCIOLGSA-N	197.322	1.879	0	50	ADAA	
Cc1cccc2c1NCCNC2	12650210	LCZRNBVXQPCCDG-UHFFFAOYSA-N	162.236	1.510	0	50	ADAA	in-vitro
COc1cc(C)ccc1OCCN	13483687	FHTUZUDWNUDJGA-UHFFFAOYSA-N	181.235	1.341	0	50	ADAA	
c1cnc2[nH]ccc2c1	15442276	MVXVYAKCVDQRLW-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	in-vitro
c1ccc(CCN2CCOCC2)cc1	19635153	VNCMOWDOKGTAMH-UHFFFAOYSA-N	191.274	1.561	0	50	ADAA	
O=C(O)C(=O)c1ccccc1Cl	21984486	OLRUAXAXQYMKFH-UHFFFAOYSA-N	184.578	1.607	0	50	ADAA	in-vitro
CC1(CO)C=CC=C1	43198668	FLSYQUNFNUUGPL-UHFFFAOYSA-N	110.156	1.111	0	50	ADAA	
OCc1c(Cl)cncc1Cl	44198607	PWGOKQLNXKOIHM-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
Cn1cccc(C(F)(F)F)c1=O	69454393	SFRKCWNEERDMPW-UHFFFAOYSA-N	177.125	1.404	0	50	ADAA	in-vitro
Brc1[nH]nc2ncncc12	71257211	OHDYDXVLQKCZRK-UHFFFAOYSA-N	199.011	1.115	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)CC1CC1	71619082	CIAYBTYUFUUVDE-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(CO)cc1	83591042	OIXCLGWYBYGSBI-ZETCQYMHSA-N	151.209	1.199	0	50	ADAA	
NC[C@H]1CCCN[C@@H]1C1CCCCC1	212756009	PXVOUTKVNMCHRN-VXGBXAGGSA-N	196.338	1.894	0	50	ADAA	
CC(C)(C)[C@H](N)[C@H](O)C(F)(F)F	224400600	JROOOTIOMTWFQZ-UHNVWZDZSA-N	185.189	1.283	0	50	ADAA	
C[C@H]1CNC[C@@H](C)C1(F)F	258656831	ZYRQFDWQZXHTCE-OLQVQODUSA-N	149.184	1.497	0	50	ADAA	
CO[C@H]1CCNC(C)(C)C1	259083016	PMZJAEOJSGRCHA-ZETCQYMHSA-N	143.230	1.163	0	50	ADAA	
C=CC(=O)N[C@@H]1CSC[C@H]1C	306574061	IODPAYYAYMCSGF-RNFRBKRXSA-N	171.265	1.040	0	50	ADAA	
C=CC(=O)NCCC1CC=CC1	724186690	YVJNOQMXLMXARD-UHFFFAOYSA-N	165.236	1.645	0	50	ADAA	
CCC[C@@H](N)C1(O)CCC1	958528803	VRYPDIYKJQSFRP-SSDOTTSWSA-N	143.230	1.029	0	50	ADAA	
Cn1cc([C@@]23CC[C@H]2CCN3)cn1	1772715655	GQJLZLRLWYJBSE-WCBMZHEXSA-N	177.251	1.019	0	50	ADAA	
Nc1nc(-c2ccco2)cs1	137608	CGJGALUSBPYALD-UHFFFAOYSA-N	166.205	1.985	0	50	ADAA	in-vitro
Cc1cc(O)ccc1F	389596	RVYGYYVGWSCWGY-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
O=C1CCCCCCCCN1	402074	KBLFLMTZLPQGIF-UHFFFAOYSA-N	155.241	1.847	0	50	ADAA	
CCCCCC[C@H](N)C(=O)O	1570971	AKVBCGQVQXPRLD-ZETCQYMHSA-N	159.229	1.369	0	50	ADAA	endogenous,in-man
CC[C@@H](C)[C@H](C)CO	1680232	MIBBFRQOCRYDDB-RNFRBKRXSA-N	116.204	1.661	0	50	ADAA	in-vitro
O=C(OCC(F)(F)F)C(F)(F)F	1847450	ZKUJOCJJXCPCFS-UHFFFAOYSA-N	196.046	1.654	0	50	ADAA	in-vitro
CC(C)COC[C@@H](C)O	2015154	MWGRRMQNSQNFID-SSDOTTSWSA-N	132.203	1.040	0	50	ADAA	
COc1cccc([C@@H](C)N)c1	2567337	CJWGCBRQAHCVHW-SSDOTTSWSA-N	151.209	1.715	0	50	ADAA	in-vitro
CC[C@@H](C)c1nnc(N)s1	3110856	ITHBEZPPWOVHKS-SCSAIBSYSA-N	157.242	1.634	0	50	ADAA	in-vitro
CN[C@H](C)Cc1ccccc1	8466459	MYWUZJCMWCOHBA-SECBINFHSA-N	149.237	1.837	0	50	ADAA	fda
CCn1c(=O)oc2cc(N)ccc21	11632554	FAQSRBYRLPRXNK-UHFFFAOYSA-N	178.191	1.197	0	50	ADAA	
c1cncc(OC[C@@H]2CCCNC2)c1	14631312	QNXJEYATOQEFBE-SNVBAGLBSA-N	192.262	1.460	0	50	ADAA	in-vitro
NCc1ccc(-c2cnco2)cc1	20443002	KDGPGIRXRWYDQE-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2c(F)cccc12	26894315	DFOSXJTYCNLCKG-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
COc1c(F)ccc(F)c1O	32188847	NMQMZOBMVSWMST-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	
N[C@@H]1CCc2cccc(F)c2NC1=O	36533737	XFQSXISBXFUHEE-MRVPVSSYSA-N	194.209	1.038	0	50	ADAA	
CCOC(=O)[C@@H]1CC2(CC2)CC1=O	45028042	BRBZXNIHZZHZMW-SSDOTTSWSA-N	182.219	1.309	0	50	ADAA	
CC1(C)NC(=S)NC1(C)C	71772947	KKOLLCGNDRMSSZ-UHFFFAOYSA-N	158.270	1.021	0	50	ADAA	
C[C@H]1[C@H](C)C[C@@H](C(=O)O)[C@@H]1C	101131626	OIYJXFRCEZUBTG-ULAWRXDQSA-N	156.225	1.999	0	50	ADAA	
COC1=N[C@@H]2CCC[C@@H]3[C@@H]1[C@@H]32	104279417	QRHVHDDACUNZEA-FKSUSPILSA-N	151.209	1.460	0	50	ADAA	
CN(CC(F)F)[C@H](C(=O)O)C1CC1	122663280	KUEOJEPWYKDFNU-ZETCQYMHSA-N	193.193	1.047	0	50	ADAA	
CC(C)[C@@H]1COC(c2cnccn2)=N1	221614957	AYMSXIFDZOUXRX-VIFPVBQESA-N	191.234	1.278	0	50	ADAA	
CCCn1cc(Br)nn1	238259830	AOMVMCHUBBWWPS-UHFFFAOYSA-N	190.044	1.451	0	50	ADAA	
CS[C@H]1CCC[C@@H](O)C1	238395527	DFLWDNWYHGCEPB-RQJHMYQMSA-N	146.255	1.653	0	50	ADAA	
O=Cc1cc(C2CCC2)[nH]n1	256054315	VVVPRWFWIQNECK-UHFFFAOYSA-N	150.181	1.490	0	50	ADAA	
CO[C@H](C(=O)O)C1CC(F)(F)C1	1535639597	SIFCZUUSZZJDKT-YFKPBYRVSA-N	180.150	1.131	0	50	ADAA	
O=C1CCC(=O)N1C1CCCCC1	71424	JHULURRVRLTSRD-UHFFFAOYSA-N	181.235	1.468	0	50	ADAA	
O=C(O)C1[C@@H]2CCCC[C@@H]12	369757	PNTAWGJKWLLAAW-PHDIDXHHSA-N	140.182	1.507	0	50	ADAA	in-vitro
C[C@H](O)c1ccc(N)cc1	404058	JDEYBJHOTWGYFE-LURJTMIESA-N	137.182	1.322	0	50	ADAA	
Clc1ccccn1	404334	OKDGRDCXVWSXDC-UHFFFAOYSA-N	113.547	1.735	0	50	ADAA	in-vitro
CC1(C)CCC[C@H](O)C1	2168887	DQBDGNSFXSCBJX-ZETCQYMHSA-N	128.215	1.948	0	50	ADAA	
CC(C)(C)ONC(=O)C1CC1	3132133	OSJJEBGLUJMZJQ-UHFFFAOYSA-N	157.213	1.243	0	50	ADAA	
CC[C@H]1CCCNC1	3635251	YLUDSYGJHAQGOD-ZETCQYMHSA-N	113.204	1.396	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OCCC2=O	4285369	OKVHJJOYXWCTSA-UHFFFAOYSA-N	162.188	1.960	0	50	ADAA	in-vitro
Nc1nc2ccccc2s1	6476824	UHGULLIUJBCTEF-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
NCc1ccccc1Cn1cccn1	8231209	QFYIZKYKKIPFMG-UHFFFAOYSA-N	187.246	1.390	0	50	ADAA	in-vitro
C=C(Cl)Cl	8437654	LGXVIGDEPROXKC-UHFFFAOYSA-N	96.944	1.935	0	50	ADAA	endogenous,in-man
C[C@@H](C(=O)O)N1CCCC[C@H]1C	11864320	XTWLLIPDGZRPDD-SFYZADRCSA-N	171.240	1.334	0	50	ADAA	in-vitro
CCN(CC)C1(C(N)=O)CCCCC1	12411586	PNNVQZUPGMDTMK-UHFFFAOYSA-N	198.310	1.516	0	50	ADAA	
Cc1cccc([C@H](C)O)n1	13222425	CHPLROKJXHCPLY-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	in-vitro
CN[C@@H](c1ccccn1)C1CC1	19091477	WRCRSIUKGAUMFD-SNVBAGLBSA-N	162.236	1.752	0	50	ADAA	in-vitro
CN1CCN(C[C@@H]2CC=CCC2)CC1	19634053	MNSXGGSJCICUSF-GFCCVEGCSA-N	194.322	1.590	0	50	ADAA	
C1CCN2CCCN=C2C1	24186658	NPFWMKHDSNBLHS-UHFFFAOYSA-N	138.214	1.275	0	50	ADAA	
Cn1ccc2c(C(=O)O)ccnc21	32824423	FDPGPKFADPMZLJ-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
Nc1ccnc2cc[nH]c12	34411946	MNDKWHJWSWYUKL-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
N[C@H]1CC(=O)N(C2CCCCCC2)C1	35679833	PDQXIDMSDPYBSB-VIFPVBQESA-N	196.294	1.269	0	50	ADAA	
CC(=O)c1cccc2c1cnn2C	36533315	JWKGENUMGZSMLE-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
O=C1NCCCC12CCC2	47218685	DAQJFZXSHUKANE-UHFFFAOYSA-N	139.198	1.067	0	50	ADAA	
CN[C@H](C)C(F)(F)F	78678309	LXYLQDHKQINDEX-GSVOUGTGSA-N	127.109	1.157	0	50	ADAA	
COC(=O)c1ccc2c(N)noc2c1	88190077	KSRNYBHUJUPJTP-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	
CC1(C)C[C@@H](C(=O)O)C(C)(C)N1[O]	100027816	GEPIUTWNBHBHIO-LURJTMIESA-N	186.231	1.296	0	50	ADAA	
CN1C(=O)[C@@H]2CCC=CCC[C@H]21	104278273	KMMWDBIELHXQQH-RKDXNWHRSA-N	165.236	1.573	0	50	ADAA	
CN1CCc2cc(F)ccc2C1=O	116385533	NRKLSBFOEQCVJT-UHFFFAOYSA-N	179.194	1.454	0	50	ADAA	
CC(C)n1cc([S@](=O)O)cn1	150024076	DNWUEGDVTLRWMY-UHFFFAOYSA-N	174.225	1.045	0	50	ADAA	
COCc1ccc([C@H]2COCCN2)o1	164053205	QABPWQZXHNZQBC-SECBINFHSA-N	197.234	1.087	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCSC1	228559489	XUBQPXCVYLCALP-ZETCQYMHSA-N	171.265	1.042	0	50	ADAA	
CC(C)N(C)C1CC(C(=O)O)C1	259924108	DZYQMMMFFOTAKU-UHFFFAOYSA-N	171.240	1.190	0	50	ADAA	
O=C(N[C@@H]1CC[C@@H](F)C1)c1cn[nH]c1	335348740	DRGOJVZEKTYHOF-HTQZYQBOSA-N	197.213	1.030	0	50	ADAA	
O=C([C@@H]1CCOC1)N1CCC=C(F)C1	335967286	CDSKAWAGWGFYQE-MRVPVSSYSA-N	199.225	1.109	0	50	ADAA	
COc1nsc(C=O)c1Cl	584880093	OVYZQCHMOUBKOF-UHFFFAOYSA-N	177.612	1.618	0	50	ADAA	
CC[C@@]1(C)C=C(C(=O)O)C1	1535645345	XMQJRJPCRIRXSF-QMMMGPOBSA-N	140.182	1.817	0	50	ADAA	
COC(=O)[C@H]1CC[C@H](C(C)(C)C)CN1	1772718158	VPLZMFILIRPPSV-DTWKUNHWSA-N	199.294	1.574	0	50	ADAA	
CO[C@H](C(=O)O)c1ccccc1	156675	DIWVBIXQCNRCFE-QMMMGPOBSA-N	166.176	1.459	0	50	ADAA	biogenic,in-vitro
Cc1c(O)cc(O)cc1O	394377	BPHYZRNTQNPLFI-UHFFFAOYSA-N	140.138	1.112	0	50	ADAA	in-vitro
O=C(O)Cc1cc(F)ccc1C(=O)O	1595342	NJRYCMRYNLWLED-UHFFFAOYSA-N	198.149	1.151	0	50	ADAA	
CNCCCc1ccccc1	1684599	MLHBZVFOTDJTPK-UHFFFAOYSA-N	149.237	1.839	0	50	ADAA	in-vitro
CCCCCO	1687154	AMQJEAYHLZJPGS-UHFFFAOYSA-N	88.150	1.169	0	50	ADAA	endogenous,in-man
C[C@H](N)Cc1ccc(O)cc1	1690604	GIKNHHRFLCDOEU-ZETCQYMHSA-N	151.209	1.282	0	50	ADAA	fda
O=C(Nc1cccc(O)c1)C1CC1	1756423	BZSAIZDIEYYOBA-UHFFFAOYSA-N	177.203	1.741	0	50	ADAA	in-vitro
c1ccc2c(c1)OCC21CCNCC1	2391732	HEOQEWRIMCDLFB-UHFFFAOYSA-N	189.258	1.700	0	50	ADAA	
COc1c(O)cccc1C(=O)O	2513709	DSMHCSBCMFQGAZ-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	in-vitro
CCNC[C@H]1Cc2ccccc2O1	4009348	ARWUGHLZFYRZDM-SNVBAGLBSA-N	177.247	1.600	0	50	ADAA	
C1=NCCc2ccccc21	4403871	NKSZCPBUWGZONP-UHFFFAOYSA-N	131.178	1.662	0	50	ADAA	in-vitro
Fc1cccc2[nH]cnc12	5479669	QUQMWOHZXVXIBI-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
C[C@H]1Cc2cccc(C(=O)O)c2O1	6066778	HWCCVMGTQFWJSS-LURJTMIESA-N	178.187	1.708	0	50	ADAA	in-vitro
O=C(O)c1ccc2ncc(Cl)n2c1	8873670	YTDBFHCNYDRNIL-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
CN(C)/C=C1\C(=O)Nc2ccccc21	12339965	GRHZRAGCCPFBLA-CLFYSBASSA-N	188.230	1.541	0	50	ADAA	
Nc1n[nH]cc1-c1ccccc1F	12404961	QZQYBOGZFCTUOO-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
c1ccc(C[n+]2ccccn2)cc1	15781044	QEEPLXHLMRQBSA-UHFFFAOYSA-N	171.223	1.417	0	50	ADAA	
CNCCN(C)Cc1ccccc1	19365680	PVFIKWLTVKSXED-UHFFFAOYSA-N	178.279	1.338	0	50	ADAA	
Nc1c[nH]c2cccnc12	26059938	RPDXAJRRBUWIQF-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
Cc1ccn2c(=O)ccnc2c1	32167122	FFWXPWRUXRKXDA-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	in-vitro
N[C@H](c1ccc(O)cc1)C(F)(F)F	34484666	XIBJQYMKBQZQPP-SSDOTTSWSA-N	191.152	1.954	0	50	ADAA	in-vitro
CC[C@@H](N)C(=O)OC(C)(C)C	37729932	UZHNWSLHLJLEAZ-ZCFIWIBFSA-N	159.229	1.065	0	50	ADAA	in-vitro
OCCCc1ccsc1	39398271	XVOALIXWMWNSLO-UHFFFAOYSA-N	142.223	1.673	0	50	ADAA	
CCOC(=O)[C@H]1CC2(CC2)CC1=O	45028043	BRBZXNIHZZHZMW-ZETCQYMHSA-N	182.219	1.309	0	50	ADAA	
CC1=NNC(=O)[C@H]1Cc1ccccc1	100028501	GHYQEUSBJOLBDF-JTQLQIEISA-N	188.230	1.351	0	50	ADAA	
N[C@H]1C[C@@H](OCc2ccccc2)C1	100089527	GYSQDBGCDZWPMQ-XYPYZODXSA-N	177.247	1.693	0	50	ADAA	
CCc1n(CC)cc[n+]1CC	113935542	SBFXJIZCJIYABX-UHFFFAOYSA-N	153.249	1.378	0	50	ADAA	
COC(=O)c1cccc(C=O)c1Cl	159954884	MNTJGCHOUPKTAC-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	
O=C1CCCNc2ccc(O)cc21	213601208	VMXKWWIKMBYTBV-UHFFFAOYSA-N	177.203	1.781	0	50	ADAA	
O=C(O)C1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@H]21	216333211	AGCUTDVKTANRJK-BGZDPUMWSA-N	174.199	1.615	0	50	ADAA	
CNC(=O)c1cc(F)cc(Cl)c1	217683161	VZNZGFVVNHMYET-UHFFFAOYSA-N	187.601	1.839	0	50	ADAA	
COc1cc(F)c2oncc2c1	238364848	PQFZFDBGTLRKEF-UHFFFAOYSA-N	167.139	1.976	0	50	ADAA	
O=C1CCC2(CCO2)CC1	238584178	BUAOQTBIYQCYGA-UHFFFAOYSA-N	140.182	1.289	0	50	ADAA	
O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@H]2[C@@H]4[C@@H]13	253615568	XOPUTVUFHUXILN-GQSXBWTISA-N	150.221	1.269	0	50	ADAA	
CCOC(=O)[C@@H]1CCc2ccoc2C1	259887333	VZWKOLHFAZEHCG-SECBINFHSA-N	194.230	1.948	0	50	ADAA	
Cc1cccc2c1OC[C@@H]([C@H](C)N)C2	675064157	WRFBZKSJXVBKRR-ONGXEEELSA-N	191.274	1.893	0	50	ADAA	
COC(=O)C[C@H]1C[C@@H](O)C12CCC2	1535647250	HIJLEWJDYVXCLT-HTQZYQBOSA-N	184.235	1.101	0	50	ADAA	
CC(C)(C)[C@H](C(=O)O)c1cc[nH]n1	1875391536	WHFCBVSRJSFOPQ-ZETCQYMHSA-N	182.223	1.624	0	50	ADAA	
Cc1nc2ccccc2n1CCO	233372	CURPBJGJXFWNMF-UHFFFAOYSA-N	176.219	1.337	0	50	ADAA	
C[C@@H](O)c1nc2cc(N)ccc2n1C	804273	PTLXUUYCWGCBOB-ZCFIWIBFSA-N	191.234	1.209	0	50	ADAA	
CC(=O)OC1CCCC1	1686420	YFPCLQKFNXUAAK-UHFFFAOYSA-N	128.171	1.492	0	50	ADAA	
O=Cc1ccc(OC(F)F)c(O)c1	2532881	ZLIKNROJGXXNJG-UHFFFAOYSA-N	188.129	1.806	0	50	ADAA	in-vitro
Cc1ccc2[nH]ncc2c1	5612486	DCUNRLLJHAWKRZ-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	
COc1cccc2c1C[C@@H](N)CC2	12650844	RVKOHSCTEHZRRT-VIFPVBQESA-N	177.247	1.511	0	50	ADAA	in-vivo
O=c1cc(O)c2ccc(O)cc2o1	13130109	CYSRKZFPSNZSCS-UHFFFAOYSA-N	178.143	1.204	0	50	ADAA	endogenous,in-man
COc1cccc2c(C)cc(=O)[nH]c12	16284037	WHZDFFGNQINQSU-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	in-vitro
CC(C)[C@@H](C)n1nccc1N	19090066	ZAOULOXSSNTGTN-SSDOTTSWSA-N	153.229	1.682	0	50	ADAA	in-vitro
CC(C)(CF)C(=O)O	39393318	CKRJGDYKYQUNIM-UHFFFAOYSA-N	120.123	1.067	0	50	ADAA	in-vitro
C=Cc1ccc(CNCCNC)cc1	71773493	CBCWMRSMUMTGAX-UHFFFAOYSA-N	190.290	1.639	0	50	ADAA	
CCOC1=NC2C=C[C@@H]3C1[C@@H]3C=C2	71786979	FCSWTPIGKYWWJW-XWJSGITJSA-N	175.231	1.792	0	50	ADAA	
O=C(O)C1(C2CC2)CC1	71790449	XYVCFEDFMLOASQ-UHFFFAOYSA-N	126.155	1.261	0	50	ADAA	in-vitro
CCOCOCc1ccco1	74934304	REPHSEUIOZNWHZ-UHFFFAOYSA-N	156.181	1.790	0	50	ADAA	in-vitro
FC(F)(F)c1cc2c(cn1)CNC2	75562918	GBWPAHRRBFWCLD-UHFFFAOYSA-N	188.152	1.704	0	50	ADAA	
COC(=O)c1ccnc(Cl)c1C	81991264	LUWGTKBLQCPEMS-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)CCC[C@@H](C(=O)O)C1	114319928	VGMTUHUUJVRBPS-HZGVNTEJSA-N	186.207	1.352	0	50	ADAA	
Nc1cc(C(F)(F)F)cnn1	116865242	NMHGKWPZNCTIHR-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
Cc1n[nH]cc1C(F)(F)F	118277430	XXWMMOABJVHTQB-UHFFFAOYSA-N	150.103	1.737	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](F)C1=O	238408742	CHVWRYSWQOSJAR-PHDIDXHHSA-N	130.162	1.714	0	50	ADAA	
C1CC([C@H]2CNCCOC2)C1	238850647	CHASZGCGFIWUIC-VIFPVBQESA-N	155.241	1.023	0	50	ADAA	in-vitro
C1[C@@H]2[C@@H]3[C@@H]([C@H]4[C@@H]5C[C@@H]5[C@H]34)[C@H]12	253588561	HUDWQNAHKGCFLU-PLHDQFAPSA-N	132.206	1.764	0	50	ADAA	
O=C(O)Cc1ncccc1C1CCC1	521396040	KVGFRSJVNNNHBK-UHFFFAOYSA-N	191.230	1.976	0	50	ADAA	
CCN(CC)c1cc(N)c(N)cn1	669383039	VHBCFLNMORFZIS-UHFFFAOYSA-N	180.255	1.092	0	50	ADAA	
C=CC(=O)NC[C@]1(C)CCCCO1	885432341	UHXJCXAFEGIUCH-JTQLQIEISA-N	183.251	1.248	0	50	ADAA	
O=C(O)[C@@H]1[C@@H]2CCCC(F)(F)[C@@H]21	1775955480	XNZQFYKURCDGNN-JKUQZMGJSA-N	176.162	1.752	0	50	ADAA	
Cc1cc(C)[n+]2ccsc2n1	124319	NMLVVNFDADNBDU-UHFFFAOYSA-N	165.241	1.499	0	50	ADAA	
O=C(Nc1ccccn1)c1cccnc1	241584	QZNPXKRALPFXPR-UHFFFAOYSA-N	199.213	1.729	0	50	ADAA	
Nc1ccccc1-n1ccnc1	355703	HVECTIQVQPUSEX-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
Cc1cccc(C)c1NC=O	394229	AJLHOOOTXXVJCZ-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(N)c1	402652	ZMCBYSBVJIMENC-UHFFFAOYSA-N	165.192	1.446	0	50	ADAA	in-man
Cn1nc(C(F)(F)F)cc1C(=O)O	1042939	AQUQLOWJSBFHBD-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	in-vitro
C=CS(=O)(=O)Oc1ccccc1	2167094	CILDJVVXNMDAGY-UHFFFAOYSA-N	184.216	1.539	0	50	ADAA	in-vivo
COc1ccccc1C[C@H]1CCNC1	2529107	UROIFXYGKPQQPA-SNVBAGLBSA-N	191.274	1.847	0	50	ADAA	in-vitro
Cc1ccc(F)c(CC(=O)O)c1F	2574953	XMNMLOQKAUVILT-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	in-vitro
COC(=O)c1cccc(N)c1	4271898	VZDNXXPBYLGWOS-UHFFFAOYSA-N	151.165	1.055	0	50	ADAA	in-vitro
O=C(O)c1c(O)cccc1Cl	6091664	QCEPIUWMXRQPIF-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
COc1ccnc(Br)c1	8496682	AWBDARKONATUHX-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
Oc1ccc(C2CCNCC2)cc1	8855838	ZDEWVCFSCQUKTE-UHFFFAOYSA-N	177.247	1.859	0	50	ADAA	in-vitro
Cc1ccc(C)n1CCCC(=O)O	22163779	SMMFEXPQTVBAJJ-UHFFFAOYSA-N	181.235	1.970	0	50	ADAA	
COC(=O)[C@@H]1C(=O)Cc2ccccc21	25724663	RWSYHHRDYRDVQL-JTQLQIEISA-N	190.198	1.068	0	50	ADAA	
COc1cc(Cl)cc(OC)n1	40435348	SYZFRLLLGRSLAB-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	
COC(=O)[C@H](C)NCc1ccccc1	58295992	HIVDOHPKFIBYPZ-VIFPVBQESA-N	193.246	1.338	0	50	ADAA	in-vitro
COC(=O)c1ccc(C=O)c(C)c1	59143672	BNDZGHTWTJZPSE-UHFFFAOYSA-N	178.187	1.594	0	50	ADAA	
O=C(O)c1cc(C(F)(F)F)c[nH]1	82397623	FZLYSJNODQYBNZ-UHFFFAOYSA-N	179.097	1.732	0	50	ADAA	in-vitro
COC(=O)c1cc2c(cn1)OCCC2	113822000	MIYJIDZRMVVQCP-UHFFFAOYSA-N	193.202	1.193	0	50	ADAA	
C[Si](C)(C)CC(=O)O	169746896	JDMMZVAKMAONFU-UHFFFAOYSA-N	132.235	1.409	0	50	ADAA	
CCB(CC)OC(=O)[C@H]1CCCN1	169873167	LNAFOZVHVLBQGW-MRVPVSSYSA-N	183.060	1.313	0	50	ADAA	
CC(C)c1noc(Br)n1	214906588	YVOKZBVVMODQSX-UHFFFAOYSA-N	191.028	1.956	0	50	ADAA	
O=C(O)C1([C@@H]2CCCO2)CC1	219235024	PKEBYMZDMLQXAP-LURJTMIESA-N	156.181	1.030	0	50	ADAA	
NCC[C@@H]1CC[C@@H]2C[C@H]12	227676314	DFUCMSYKBGLDME-XLPZGREQSA-N	125.215	1.381	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@H]2[C@@H]1O	260194173	TVGCUGDKKSUOOU-JLIMGVALSA-N	198.262	1.648	0	50	ADAA	
Cc1cccc([C@@H]2NC(=O)[C@@H]2C)c1	307731518	NDTXGGASGFQNBE-PSASIEDQSA-N	175.231	1.802	0	50	ADAA	
C[C@@H](N)C(C)(C)C(F)F	575568810	HWYSAQFUXMCRQD-SCSAIBSYSA-N	137.173	1.625	0	50	ADAA	
COC(=O)[C@@]1(CN)C[C@H]1C(C)(C)C	601014810	QNWNDJOXPMDCNK-OIBJUYFYSA-N	185.267	1.171	0	50	ADAA	
CNC(=O)CC[C@@H]1C[C@H](C)N(C)[C@H]1C	1875321510	KZYFXLVPBSOYEJ-LPEHRKFASA-N	198.310	1.241	0	50	ADAA	
COC(=O)c1cnc2ccccc2n1	339554	KDPBLDOVCGAWNQ-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
Cc1ccc(NS(C)(=O)=O)cc1	362045	JSSIRQJITXDDGR-UHFFFAOYSA-N	185.248	1.367	0	50	ADAA	in-vitro
NCC[C@@H]1C(=O)Nc2ccccc21	518123	SZDFIVJGWVHZAV-QMMMGPOBSA-N	176.219	1.071	0	50	ADAA	biogenic,in-vitro
CC(C)[C@](C)(O)C1CC1	1627177	INSHQUHIBXZLPD-QMMMGPOBSA-N	128.215	1.803	0	50	ADAA	
Cc1ccc(CC(=O)O)cc1F	2382217	YECYDEGFKJWADM-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CCCC=C(C(=O)OC)C(=O)OC	2835845	GWXKCEDJZQBQQY-UHFFFAOYSA-N	186.207	1.059	0	50	ADAA	
Cc1cc(C(=O)O)cnc1F	4208872	ZGZDYHOLKCERQB-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
OCc1cccc(N2CCCC2)c1	4271687	MYIYSGIMXUQECR-UHFFFAOYSA-N	177.247	1.779	0	50	ADAA	in-vitro
O=Cc1cc(C(=O)O)ccc1F	4287726	SKPWEADPCJMLID-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	in-vitro
N=C(N)SC(=O)c1ccccc1	4476804	LZYDTZVMZCAOJQ-UHFFFAOYSA-N	180.232	1.453	0	50	ADAA	
COC(=O)[C@@H]1CCCCCC1=O	4529380	BLNHITXSJKCQGZ-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]cc1Br	12471910	BYGNXKDNIFHZHQ-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
O=Cc1cnc2cc[nH]c2c1	14401108	HRLUESWIQOAEBQ-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CCO[C@@H]1CCC[C@H](OCC)O1	17014068	BIQXDHHBTSGBPW-DTORHVGOSA-N	174.240	1.912	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(Cl)nn1	21298085	UNQTYWWIVXWOJT-UHFFFAOYSA-N	171.587	1.088	0	50	ADAA	in-vitro
Nc1ccc(CO)c(Cl)c1	22199861	BCHGDLUQXWGCFO-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
Oc1ncc2c3c(ccc2n1)OCO3	34135994	NGFITWWVVUSDRX-UHFFFAOYSA-N	190.158	1.064	0	50	ADAA	
Fc1ccccc1OC1CNC1	38580762	BJPFEMLBDNVRDZ-UHFFFAOYSA-N	167.183	1.176	0	50	ADAA	in-vitro
C[C@@H](O)c1cc(F)ccc1O	42684313	GVMSCKDTKBWDIF-RXMQYKEDSA-N	156.156	1.585	0	50	ADAA	
Nc1nc2ccc(F)nc2s1	59895669	JBWXDFVOMBJLLP-UHFFFAOYSA-N	169.184	1.413	0	50	ADAA	in-vitro
Cn1ccc2c(N)ccnc21	88189514	GJQJXFAYVWLRFM-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
CC[C@@H](N)C(=O)Nc1cncc(C)c1	130506348	OVEZVGUYWMDPRO-SECBINFHSA-N	193.250	1.066	0	50	ADAA	
Nc1nc2cc(CC(=O)O)ccc2o1	211912132	MDZSGVUJDKKXSE-UHFFFAOYSA-N	192.174	1.037	0	50	ADAA	
CO[C@H]1CC(=O)CCC1(C)C	224844895	IXJOSINSXZYFIO-QMMMGPOBSA-N	156.225	1.781	0	50	ADAA	
Cc1cc2c(CN)ccnc2[nH]1	238500353	SYWWWMNSRHXPKX-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	
O=C(O)[C@@]12CCC[C@@](C(=O)O)(CC1)C2	238652921	TUMOJUFCQFNRQM-AOOOYVTPSA-N	198.218	1.496	0	50	ADAA	
Cc1nccc(N2CCC[C@@H](F)C2)n1	336571317	CXWXAPVRXVWZJH-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
C[C@H](N)[C@@H]1COc2c(F)cccc2C1	675064125	WCCSELKJDXJCKB-CBAPKCEASA-N	195.237	1.724	0	50	ADAA	
CC[C@H](N)[C@@]1(O)CCC(C)(C)C1	958528371	QFBWHDRZPWGLGV-WCBMZHEXSA-N	171.284	1.665	0	50	ADAA	
Sc1nccs1	1609025	OCVLSHAVSIYKLI-UHFFFAOYSA-N	117.198	1.432	0	50	ADAA	
Cn1cnc2ncnc(Cl)c21	1706803	NCZREVPKGQGLFM-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H]1O	2014258	BVIJQMCYYASIFP-WDSKDSINSA-N	100.161	1.167	0	50	ADAA	in-vitro
Cc1cc(C(N)=O)ccc1F	2382154	JIZAZPRNIWVYAX-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	in-vitro
CCOC(=O)CC1CCOCC1	2510757	JLMMMEDWRUVCEW-UHFFFAOYSA-N	172.224	1.366	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(F)c(F)c1	2528598	AESHLRAPTJZOJL-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
N#CNC(=N)Nc1ccc(Cl)cc1	4099709	JMEJOUCPQDFPFK-UHFFFAOYSA-N	194.625	1.757	0	50	ADAA	in-vitro
Cc1ccccc1-c1cc(N)[nH]n1	4234695	CKQCUZKXAXOTEZ-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
CCc1nc(N)sc1C	4414569	XPDXICVHAINXCZ-UHFFFAOYSA-N	142.227	1.596	0	50	ADAA	in-vitro
C[C@@H]1CS1	4706054	MBNVSWHUJDDZRH-GSVOUGTGSA-N	74.148	1.122	0	50	ADAA	in-vitro
O=C(O)C1=CC=CC=CC=C1C(=O)O	4962249	OKRRQQUSUAYNOD-UHFFFAOYSA-N	192.170	1.134	0	50	ADAA	
O=Cc1cc(-c2ccco2)on1	5177628	IAHMVRCTECLFMG-UHFFFAOYSA-N	163.132	1.747	0	50	ADAA	
CNC(=O)c1cccc(Cl)c1	5510468	WJJLGPQRUCWHKZ-UHFFFAOYSA-N	169.611	1.700	0	50	ADAA	
NCCCc1nc2cc(F)ccc2[nH]1	6677251	ARDAZMOGCHSNBB-UHFFFAOYSA-N	193.225	1.593	0	50	ADAA	in-vitro
CCCOc1ccc([C@@H](N)CO)cc1	12404653	XORDMQJDGXLWSM-NSHDSACASA-N	195.262	1.468	0	50	ADAA	
CCCSCCN	19480321	KHHKBTRFZTUVRD-UHFFFAOYSA-N	119.233	1.088	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)C1CC1	20259949	UGFAKPKHHOAZHY-YFKPBYRVSA-N	128.171	1.507	0	50	ADAA	in-vitro
CNCc1nc2ccc(OC)cc2[nH]1	22122080	TYRXYRRZMCFZLW-UHFFFAOYSA-N	191.234	1.291	0	50	ADAA	
O=c1cccccc1Br	32224381	OKEBJOWOKYAJRA-UHFFFAOYSA-N	185.020	1.809	0	50	ADAA	
NC[C@H]1CCc2ccccc2O1	38325269	BSRHATGBRQMDRF-SECBINFHSA-N	163.220	1.339	0	50	ADAA	in-vitro
Cc1cnc(Cl)cc1N	38540555	CJGKOPNIXJWHKF-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC2CCN1CC2	38613848	KCCLFMFYEDPKEL-SECBINFHSA-N	183.251	1.034	0	50	ADAA	in-vitro
NNc1cccnc1Cl	39051799	CGXFQSGTPZMDSK-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c(C(F)(F)F)n1	39270031	DQPSZGHYQKCZEY-UHFFFAOYSA-N	180.085	1.127	0	50	ADAA	in-vitro
CN1CCC2(CCCNCC2)CC1	54956934	IALAEASTAWASBR-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	in-vitro
O[C@H]1/C=C\C=C/C/C=C\C1	101048335	XDVMXABWYNHOJB-ARBLRIDLSA-N	136.194	1.810	0	50	ADAA	
Fc1cn[nH]c1Br	217703286	GQHRGRHDKCJTKG-UHFFFAOYSA-N	164.965	1.311	0	50	ADAA	
COc1ccc(N)c(N)c1Cl	238362978	IYLBYXMDAQRPLF-UHFFFAOYSA-N	172.615	1.513	0	50	ADAA	
CCCCNc1ncc(O)cn1	261493823	KAWWGKVSMFJKLU-UHFFFAOYSA-N	167.212	1.394	0	50	ADAA	
COC(=O)c1cc2ccc(O)nc2[nH]1	1535647652	ZWABVZSTKJRRTC-UHFFFAOYSA-N	192.174	1.055	0	50	ADAA	
CO[C@@H](C1CC1)C(F)(F)CN	1772715547	BRHDFFUBIPOYQA-LURJTMIESA-N	165.183	1.005	0	50	ADAA	
CN(C)C[C@H]1CCCCC1=O	133259	QDHLEFBSGUGHCL-MRVPVSSYSA-N	155.241	1.307	0	50	ADAA	in-vitro
CN(C)CC[S@](=O)c1ccccc1	271016	COUGFVDUWCWUJI-CYBMUJFWSA-N	197.303	1.356	0	50	ADAA	
COC(=O)c1c(N)sc(C)c1C	335399	MZBOBUPJGXDOFT-UHFFFAOYSA-N	185.248	1.734	0	50	ADAA	in-vitro
Cc1ccc(NC(N)=O)c(C)c1	394358	GKEHHLJOYZDXMI-UHFFFAOYSA-N	164.208	1.794	0	50	ADAA	
O=C(c1ccccc1O)N1CCCC1	394961	LELBEJMWNJWJDG-UHFFFAOYSA-N	191.230	1.628	0	50	ADAA	
CC1(C)C(=O)C(C)(C)C1=O	404467	RGCDVHNITQEYPO-UHFFFAOYSA-N	140.182	1.191	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)c1cccnc1	1688320	APQGYFNHIWMRIJ-UHFFFAOYSA-N	193.202	1.218	0	50	ADAA	in-vitro
[O-][n+]1cccc2c1CCCC2	2243763	FGGBJUOJAKQFRD-UHFFFAOYSA-N	149.193	1.199	0	50	ADAA	in-vitro
OCc1c(F)cc(F)c(F)c1F	2509723	BXLQTYVTBJQPPZ-UHFFFAOYSA-N	180.100	1.735	0	50	ADAA	in-vitro
CC(=O)CN1CCCC[C@@H]1C	5675875	TVZDMAGYOIZJFB-QMMMGPOBSA-N	155.241	1.450	0	50	ADAA	in-vitro
N[C@H]1COc2ccc(Cl)cc21	8699620	YAWYQNCCQCICHI-ZETCQYMHSA-N	169.611	1.732	0	50	ADAA	in-vitro
CCCOC[C@H]1CCNC1	14632400	PSEAKSBJJHAVGC-QMMMGPOBSA-N	143.230	1.023	0	50	ADAA	in-vitro
NCC(=O)c1ccc(F)cc1F	16158687	ZATXLIJNSXGMBG-UHFFFAOYSA-N	171.146	1.106	0	50	ADAA	in-vitro
Nc1c(Cl)cncc1Cl	19419098	ISIQAMHROGZHOV-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)c[nH]1	20311171	LHGVCFRRQZZMCK-UHFFFAOYSA-N	159.572	1.455	0	50	ADAA	in-vitro
Brc1ccnnc1	26439052	BZJSAOCTEXRSME-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
COc1ccnc(C)c1OC	32298947	VPGBIRMKRPLRKJ-UHFFFAOYSA-N	153.181	1.407	0	50	ADAA	
Cc1cnc(N)cc1Br	35569808	GFIZLNBSILWOTG-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC2CCN1CC2	38613846	KCCLFMFYEDPKEL-VIFPVBQESA-N	183.251	1.034	0	50	ADAA	in-vitro
Cc1nc(N(C)C)sc1C=O	40162892	ZEJDCOIUGAVMFI-UHFFFAOYSA-N	170.237	1.330	0	50	ADAA	in-vitro
NC1(C(F)(F)F)CCC1	57219005	UYHQDFQKVUGCAQ-UHFFFAOYSA-N	139.120	1.430	0	50	ADAA	in-vitro
NC1(c2ccc(F)cc2)COC1	67802749	ZFYBRHUYNCEPPR-UHFFFAOYSA-N	167.183	1.010	0	50	ADAA	in-vitro
CC(=O)c1ccnc(Cl)n1	82046754	ITCRDUUQMVEFAV-UHFFFAOYSA-N	156.572	1.333	0	50	ADAA	in-vitro
C=CC(=O)OC[C@@H]1CC[C@H]2O[C@@H]2C1	113290179	DPTGFYXXFXSRIR-IWSPIJDZSA-N	182.219	1.283	0	50	ADAA	in-vitro
C[C@@H](O)c1ccccc1[C@@H](C)O	113701295	WNQZLDLHFMYGFB-HTQZYQBOSA-N	166.220	1.793	0	50	ADAA	
COC(=O)c1cccc(C2(N)CC2)c1	116819868	MOYQQUXXDOGPBV-UHFFFAOYSA-N	191.230	1.421	0	50	ADAA	
Cn1cc(N)c(-c2ccco2)n1	135735975	QGDGKWXXULMTKR-UHFFFAOYSA-N	163.180	1.262	0	50	ADAA	
COC[C@@H](C)Nc1ccc(F)nc1	221261895	XKJXCFFVEKFUMO-SSDOTTSWSA-N	184.214	1.668	0	50	ADAA	
c1ccc(N2CCOC23COC3)cc1	238007895	AAHVEWJFDYIBBM-UHFFFAOYSA-N	191.230	1.250	0	50	ADAA	
COc1c(Cl)ccnc1N	238429765	IVZUXTLFJUNEDY-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
O=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	254736275	IQTLWVGPDBQIMN-JIOCBJNQSA-N	174.199	1.615	0	50	ADAA	
CC[C@@H]1C(=O)CC[C@H](C(=O)O)[C@H]1C	257355935	DQRYHACIWBOXLC-FXQIFTODSA-N	184.235	1.712	0	50	ADAA	
O=Cc1ccnc(OC(F)F)c1F	263623640	JGHWVSCFVJHAPD-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CC(=O)Nc1cccnc1	152540	JVYIBLHBCPSTKF-UHFFFAOYSA-N	136.154	1.040	0	50	ADAA	in-vitro
Cn1ncc2ccc(N)cc21	369515	YTKNUPJYGSOVLV-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
NC(=O)CCCc1ccccc1	397427	LEPWUMPXISBPIB-UHFFFAOYSA-N	163.220	1.495	0	50	ADAA	in-vitro
Cc1ccc(F)c(O)c1	403180	XEHPMVZYZDQLDN-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
CC[C@@H]1CCCC[C@H]1O	1690975	CFYUBZHJDXXXQE-HTQZYQBOSA-N	128.215	1.948	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)CCN2	1701691	GYMZRGMAWRJZPV-UHFFFAOYSA-N	161.204	1.857	0	50	ADAA	in-vitro
CC(=O)n1ncc2ccccc21	1711852	ODFXXBQMLWHOAH-UHFFFAOYSA-N	160.176	1.696	0	50	ADAA	
CCC/C=C/CCO	1841420	SDZQUCJFTUULJX-SNAWJCMRSA-N	114.188	1.725	0	50	ADAA	biogenic,in-vitro
c1ccc([C@@H]2CCCN2)nc1	2383106	NDCZQFDBSPOUDF-VIFPVBQESA-N	148.209	1.506	0	50	ADAA	in-vitro
O=CC(=O)c1cc2ccccc2o1	4204398	JAAVOKJKWKKIGF-UHFFFAOYSA-N	174.155	1.814	0	50	ADAA	in-vitro
O=Cc1c(F)ccc(F)c1F	4290142	XSBAHBVACIKRTG-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1CCN2	8699782	AOWXPFSYLFDFHC-UHFFFAOYSA-N	177.203	1.441	0	50	ADAA	in-vitro
O=C(O)Cc1cccc2cccnc12	9953666	HXXDDZQNKIORGO-UHFFFAOYSA-N	187.198	1.862	0	50	ADAA	in-vitro
O=C1Cc2c(F)cccc2N1	15206730	WKDSLMNPSVQOES-UHFFFAOYSA-N	151.140	1.320	0	50	ADAA	in-vitro
CC(=O)Cc1cccc(C)n1	19087611	ZGJVNUQJPHXFMN-UHFFFAOYSA-N	149.193	1.522	0	50	ADAA	in-vitro
NCc1cc(-c2ccccn2)no1	19089218	UXDJSILWVHFQJH-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	
CC(C)Oc1ccc(C(=O)O)cn1	19389480	OOIMOWCIYNEWCF-UHFFFAOYSA-N	181.191	1.567	0	50	ADAA	biogenic,in-vitro
CC(C)S(=O)(=O)c1ccc(N)cc1	22199450	DIHIFAYUBGSXGR-UHFFFAOYSA-N	199.275	1.451	0	50	ADAA	in-vitro
COc1cnc(Cl)cn1	33359456	TXEDKXSWNOQSKG-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	
NCC(F)(F)c1ccccc1	35570143	FZUZAXBAUSXGAV-UHFFFAOYSA-N	157.163	1.737	0	50	ADAA	in-vitro
Sc1nc2cnccc2o1	38522706	QOWAMUGBQMMARO-UHFFFAOYSA-N	152.178	1.512	0	50	ADAA	
CC1CCN(C2CCC(N)CC2)CC1	55144204	UHPKEUWJTYUINL-UHFFFAOYSA-N	196.338	1.988	0	50	ADAA	in-vitro
CC(=O)Nc1cc(Cl)ncn1	88189930	JOHWCLWPKKPZRF-UHFFFAOYSA-N	171.587	1.088	0	50	ADAA	in-vitro
Cn1ccc(=O)c(Cl)c1	95616297	SGXZJRISNDLSSU-UHFFFAOYSA-N	143.573	1.039	0	50	ADAA	in-vitro
CC1=NNC(=O)[C@@H]1Cc1ccccc1	100028500	GHYQEUSBJOLBDF-SNVBAGLBSA-N	188.230	1.351	0	50	ADAA	
Cc1ccc(C2(CO)COC2)cc1	197910136	CCCMCBPWFXNLOX-UHFFFAOYSA-N	178.231	1.255	0	50	ADAA	in-vitro
COc1cc(C)c(N)c(C)n1	211491932	HSCBVZREMCLXLT-UHFFFAOYSA-N	152.197	1.289	0	50	ADAA	
NCCCCC1(C(=O)O)CCC1	685939346	ZVYBCJLUFGDTRV-UHFFFAOYSA-N	171.240	1.370	0	50	ADAA	
O=C(O)[C@]1(C2CCC2)CC1(F)F	1536100389	FHJWAZKWSRFJHJ-SSDOTTSWSA-N	176.162	1.897	0	50	ADAA	
Cc1scc2c(=O)oc(O)nc12	1554770623	ARTKVKJIRADHJV-UHFFFAOYSA-N	183.188	1.264	0	50	ADAA	
C=CC(=O)NCc1cc(F)cc(F)c1	1775952673	BMCZHERYOVEUDS-UHFFFAOYSA-N	197.184	1.767	0	50	ADAA	
CC(=O)c1cc2c(cc1N)OCO2	154822	DWTHYSZSRJOMSC-UHFFFAOYSA-N	179.175	1.200	0	50	ADAA	in-vitro
CC12CC(O)CC1(C)CC(O)C2	391310	ZMPDUOMWOOBWIO-UHFFFAOYSA-N	170.252	1.308	0	50	ADAA	
COc1cccc(F)c1C(=O)O	404093	XLNQGZLCGVLNMF-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
Nc1ccccc1CN1CCCC1	518571	GWPIHNDIYNLVOT-UHFFFAOYSA-N	176.263	1.865	0	50	ADAA	in-vitro
Cc1ccn2c(C=O)c(C)nc2c1	1527682	RODAAWLSKNVZGK-UHFFFAOYSA-N	174.203	1.764	0	50	ADAA	
COc1ccccc1[C@H]1O[C@@H]1C(=O)O	1702953	YGWHNUMBAAAKPS-BDAKNGLRSA-N	194.186	1.220	0	50	ADAA	
Cc1ccc(CN)cc1C	1847909	PXNRCZQMDSDSHJ-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	in-vitro
CCCCOC(=O)CC(=O)OCC	2173157	IHVVZSPWQJWRDV-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	endogenous,in-man
Nc1nccc(-c2cccnc2)n1	2244169	LQHQKYWYKPLKCH-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
CC(C)C[C@H](O)CNC(C)(C)C	2485569	GGMCHAHRXCCZSS-VIFPVBQESA-N	173.300	1.782	0	50	ADAA	
COC(=O)Cc1ccccc1F	2570115	TWXVEZBPKFIMBB-UHFFFAOYSA-N	168.167	1.541	0	50	ADAA	in-vitro
CC(C)[C@](C)(O)[C@@](C)(O)C(C)C	3121849	PAERCZBBMPMLQD-UWVGGRQHSA-N	174.284	1.800	0	50	ADAA	
O=C(O)/C=C\C(=O)Nc1ccccc1	4578554	WHZLCOICKHIPRL-SREVYHEPSA-N	191.186	1.266	0	50	ADAA	
CCN[C@@H](C)CC	5651402	KFYKZKISJBGVMR-LURJTMIESA-N	101.193	1.394	0	50	ADAA	in-vitro
Cc1cc(C(F)F)nc2[nH]nc(N)c12	13331109	AYJQMIJIWOTSNM-UHFFFAOYSA-N	198.176	1.786	0	50	ADAA	in-vitro
O=c1[nH]c(=S)[nH]cc1C1CC1	19738638	QDZCJOQOJDJXCQ-UHFFFAOYSA-N	168.221	1.310	0	50	ADAA	in-vitro
CCc1cccc(CO)n1	26893935	KIWCPAGPWRSQSH-UHFFFAOYSA-N	137.182	1.136	0	50	ADAA	
Clc1cnc2nccn2c1	37593667	RFCCGIKVKLWJRA-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
C[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O	38338814	CHYWVAGOJXWXIK-NKWVEPMBSA-N	189.255	1.280	0	50	ADAA	in-vitro
COc1cc2c(cc1C=O)OCCC2	38584221	DAVJAJXOFCJHFR-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	
Fc1cncc2cc[nH]c12	44700050	NZTLFCZYNVBVKQ-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
C1CC2CCC1[C@@H]1CNC[C@H]21	67425211	WRVOPOWJCLQYKA-OXYCZDQYSA-N	151.253	1.642	0	50	ADAA	
Cc1cc(Br)cc(N)n1	71250771	BYYGANJGMXVLND-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Clc1ncnc2sncc12	82400262	LGMHDRDXGUTFBQ-UHFFFAOYSA-N	171.612	1.740	0	50	ADAA	in-vitro
O=c1[nH]ccc(C(F)(F)F)c1F	95627767	CUVQCPUTFJFSFU-UHFFFAOYSA-N	181.088	1.533	0	50	ADAA	in-vitro
COc1c(O)ccnc1C(F)(F)F	144296769	REXOLJLGWUTEIJ-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
O=C1CCCCC[C@H](C(=O)O)C1	225412922	BUWUDRMUXVLEJA-ZETCQYMHSA-N	170.208	1.611	0	50	ADAA	in-vitro
Cc1cccc2c1C[C@@H](C(=O)O)N2	238447309	PMMSMDXONJUVOL-VIFPVBQESA-N	177.203	1.416	0	50	ADAA	in-vitro
CC1(C)C(=O)NCc2ccc(N)cc21	255187647	FVGHNIFJSCCXFE-UHFFFAOYSA-N	190.246	1.176	0	50	ADAA	
C=CC(=O)N[C@@H]1CSC1(C)C	307036959	XZGGQXFCSLWKAG-ZCFIWIBFSA-N	171.265	1.183	0	50	ADAA	
N[C@H]1C2C[C@@H]3C[C@H](C2)CC1(CO)C3	307713845	CTUJIWCJKMUPCM-DYKAEWMKSA-N	181.279	1.132	0	50	ADAA	
Cl[C-]1C=C=CC=N1	575109552	JNJOQDNFAFRIHZ-UHFFFAOYSA-N	112.539	1.510	0	50	ADAA	in-vitro
CCC(CC)NC1CC(C(=O)O)C1	693416953	CKBOCIZACDWUMO-UHFFFAOYSA-N	185.267	1.628	0	50	ADAA	
CN[C@@H]1CCC(C)(C)[C@H](C(=O)OC)C1	725362311	SZDBJOJEGFLANT-BDAKNGLRSA-N	199.294	1.574	0	50	ADAA	
OC[C@H]1CCCN2CCCC[C@H]12	31166	HDVAWXXJVMJBAR-NXEZZACHSA-N	169.268	1.243	0	50	ADAA	biogenic,in-vitro
NC[C@@H](CC(=O)O)c1ccccc1	52605	DAFOCGYVTAOKAJ-SECBINFHSA-N	179.219	1.204	0	50	ADAA	in-man
O=C(O)CCc1cccs1	85938	MJPVYTKZYZPIQA-UHFFFAOYSA-N	156.206	1.765	0	50	ADAA	in-vitro
CCOC(=O)c1ccccc1O	157490	GYCKQBWUSACYIF-UHFFFAOYSA-N	166.176	1.569	0	50	ADAA	endogenous,in-man
Cc1ccc2c(c1)OCO2	164506	GHPODDMCSOYWNE-UHFFFAOYSA-N	136.150	1.724	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(Cl)nc1	334972	MKHJZQVGILNDFH-UHFFFAOYSA-N	184.626	1.485	0	50	ADAA	in-vitro
O=C1CCN(C2CCCCC2)C(=O)N1	398890	BIZDNILSHPALPE-UHFFFAOYSA-N	196.250	1.261	0	50	ADAA	
O=Cc1cccc(O)c1	901630	IAVREABSGIHHMO-UHFFFAOYSA-N	122.123	1.205	0	50	ADAA	endogenous,in-vitro
CCc1c(Cl)nc(N)nc1Cl	1681574	RFDSRYRJLQXWBR-UHFFFAOYSA-N	192.049	1.928	0	50	ADAA	
Clc1cnccn1	2008821	GELVZYOEQVJIRR-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	in-vitro
C=C1OCCCCO1	2014130	AVUFZLGLMCACRE-UHFFFAOYSA-N	114.144	1.285	0	50	ADAA	in-vitro
COC(=O)CC(C(=O)OC)=C(C)C	2517090	MILMBEYRSAHUMS-UHFFFAOYSA-N	186.207	1.059	0	50	ADAA	
COCOc1ccc([C@H](C)O)cc1	3075570	SAXJOTWJUJLPTD-QMMMGPOBSA-N	182.219	1.723	0	50	ADAA	
C[C@H]1CC[C@@H](O)C1	5752028	VEALHWXMCIRWGC-NTSWFWBYSA-N	100.161	1.167	0	50	ADAA	in-vitro
O[C@H](c1ccccc1)C1CCNCC1	6575709	DUZLYYVHAOTWSF-GFCCVEGCSA-N	191.274	1.720	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1CCCCN1	12404965	NAXDEFXCCITWEU-YFKPBYRVSA-N	153.147	1.691	0	50	ADAA	in-vitro
Oc1cccc2c1OCCC2	20941135	UZQMSSMXIUODQW-UHFFFAOYSA-N	150.177	1.717	0	50	ADAA	in-vitro
O[C@H]1CC[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12	34088236	NZHBXAIWRAYMLP-CVPUBMOQSA-N	150.221	1.579	0	50	ADAA	
COc1ncccc1C(C)=O	34346885	JOYKURWXKUIHDB-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
Cc1ccc2[nH]nnc2c1C	34627967	HXICLUNGKDYXRL-UHFFFAOYSA-N	147.181	1.575	0	50	ADAA	
NC(=O)c1ccc(Cl)c(O)c1	39128314	ZXJXEOBFNLJYSC-UHFFFAOYSA-N	171.583	1.145	0	50	ADAA	
Cc1cc2c(cc1Cl)NC(=O)CO2	40545601	HWEGGCXLMLMSOC-UHFFFAOYSA-N	197.621	1.979	0	50	ADAA	
C[C@@H]1C[C@@H](C)NC(=O)[C@H](C)C1	45069104	OBQXZLRIIFQCFX-XLPZGREQSA-N	155.241	1.557	0	50	ADAA	
C[C@@H](N)[C@@H]1C[C@H]2CC[C@@H]1C2	71792720	LPUCHTNHUHOTRY-XAVMHZPKSA-N	139.242	1.770	0	50	ADAA	
Cc1cccc(CC2CCNCC2)n1	111854620	XBTHIMBLQMEOIX-UHFFFAOYSA-N	190.290	1.932	0	50	ADAA	
CNCC(F)(F)c1ccccc1	146407092	XTYJNKITZHAEMG-UHFFFAOYSA-N	171.190	1.998	0	50	ADAA	
O=C1NCCN1c1ccccc1F	169070983	BDRARJNIICBGHS-UHFFFAOYSA-N	180.182	1.355	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	239302565	FKZJBAXKHJIQDU-FHNUBNKASA-N	152.237	1.803	0	50	ADAA	
COC[C@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2	251022693	ZKFVMPIAYPCFGB-XWLWVQCSSA-N	183.295	1.800	0	50	ADAA	
COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	254501965	SZSHRSFTBWQNMV-PKIKSRDPSA-N	188.226	1.704	0	50	ADAA	
Cc1cc(F)cc(O)c1F	263624974	VRODIMUFGKGXBJ-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	
CC[C@@H]1C[C@H]1NC(=O)N1CCC1	306426174	KEEQXZPGKPGFOV-HTQZYQBOSA-N	168.240	1.200	0	50	ADAA	
C[C@@H]1C(=O)[C@@H](C)[C@H]2CC(CO)C[C@H]1C2	307560320	QDLNNXZDIHDFDA-UUTMEEIUSA-N	196.290	1.866	0	50	ADAA	in-vitro
C=CC(=O)N1C[C@H](C)OC2(CCC2)C1	863970634	PNYDTXFKAKOPES-VIFPVBQESA-N	195.262	1.342	0	50	ADAA	
O=Cc1cnn([C@@H]2CC2(F)F)c1	958719673	WPTSAFGIFVDHDC-ZCFIWIBFSA-N	172.134	1.276	0	50	ADAA	
CNc1nc2ccccc2[nH]1	39693	ALBBQFWHUCTZFM-UHFFFAOYSA-N	147.181	1.605	0	50	ADAA	in-vitro
CC(=O)Nc1ccccc1	142824	FZERHIULMFGESH-UHFFFAOYSA-N	135.166	1.645	0	50	ADAA	endogenous,world
Cc1cccc(C(=N)N)c1	166957	XRCSYMVDLYGKTE-UHFFFAOYSA-N	134.182	1.279	0	50	ADAA	in-vitro
O=C(c1ncc[nH]1)c1ccco1	167322	PMLIOWRFOHPJMX-UHFFFAOYSA-N	162.148	1.234	0	50	ADAA	in-vitro
CC(=O)c1ccncc1	1555299	WMQUKDQWMMOHSA-UHFFFAOYSA-N	121.139	1.284	0	50	ADAA	in-vitro
O=C(O)c1csc2nnsc12	2545438	FDZNFTUGBZLIHN-UHFFFAOYSA-N	186.217	1.451	0	50	ADAA	
C[C@H]1Cc2cc(C(=O)O)ccc2O1	4124568	NXNQXQFRCVUXIN-LURJTMIESA-N	178.187	1.708	0	50	ADAA	in-vitro
Cc1ccnc(-n2cccc2C=O)c1	4538030	WGNIPPLJCMCISL-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
COC(=S)NC(=O)c1ccccc1	5605378	WDJXJGJVBDLRDD-UHFFFAOYSA-N	195.243	1.348	0	50	ADAA	
COc1nc(N(C)C)sc1C=O	7989004	BFWSWWYUZQFTTD-UHFFFAOYSA-N	186.236	1.030	0	50	ADAA	in-vitro
COc1c(F)cc(F)cc1C(=O)O	12359176	MEVHLVDNBMQMNH-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
C[C@H]1CC(=O)c2cn[nH]c2C1	16650294	UJLZHAZPWCUTDP-RXMQYKEDSA-N	150.181	1.175	0	50	ADAA	
Nc1cc(N)cc(Br)c1	16678125	MCGDFFHOFXZDDV-UHFFFAOYSA-N	187.040	1.614	0	50	ADAA	in-vitro
Cc1cc(=O)c2ccccc2[nH]1	18284312	NWINIEGDLHHNLH-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)c(C)n1	19414043	LZKZDAMNFOVXBN-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
O=Cc1cnc2ccccn12	24551572	KIMZVDLDHKECSU-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
CC1(O)CCC2(CC1)OCCO2	26474621	AAYZDXMYYIJKLR-UHFFFAOYSA-N	172.224	1.055	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CNCCN2)cc1	32499136	NZAKSEMIIIZYEM-JTQLQIEISA-N	180.226	1.060	0	50	ADAA	
CC(=O)NCc1ccc(Cl)nc1	34599478	PKLYKZAYVXYVQX-UHFFFAOYSA-N	184.626	1.371	0	50	ADAA	in-vitro
COc1ccc(CNO)cc1	38218986	CZPYPWDKUTWCHV-UHFFFAOYSA-N	153.181	1.174	0	50	ADAA	
CCc1ccncc1C(=O)O	39066124	ZQDCHFWHASWLKG-UHFFFAOYSA-N	151.165	1.342	0	50	ADAA	
Cc1nc(N)c2ccccc2n1	39268352	TUFODHJZPSTPIT-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	
CNC[Si](C)(C)C	196072983	VLSFITLAADJYOS-UHFFFAOYSA-N	117.268	1.083	0	50	ADAA	
C[C@H](CN)C(C)(F)F	211616718	XTUXSABSTTYHNJ-SCSAIBSYSA-N	123.146	1.236	0	50	ADAA	
COc1ccc([C@H](C)O)nc1Cl	238344683	ABMJEDPRMMFGPG-YFKPBYRVSA-N	187.626	1.797	0	50	ADAA	
OCc1cc(O)nc(C(F)(F)F)c1	238724265	GXACUDXVCHDGDZ-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
C[C@]12CCNC[C@H]1C2(F)F	238854087	MRRJNXMDOXBSNV-RITPCOANSA-N	147.168	1.251	0	50	ADAA	in-vitro
C1C[C@H]2C[C@H]1[C@@H]1CN[C@H]21	238855675	SMYDSCCMFGGJQF-DKXJUACHSA-N	123.199	1.004	0	50	ADAA	in-vitro
O=C1C[C@@H](C(=O)c2ccccc2)CO1	93061	ZNOUXOIZMNTERL-SECBINFHSA-N	190.198	1.432	0	50	ADAA	in-vitro
CCOC(=O)c1conc1C	156448	AEWHICNMVQOWJE-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
CCOC(=O)CC(C)C	388077	PPXUHEORWJQRHJ-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
NC(=O)Nc1ccc(F)cc1	395190	IQZBVVPYTDHTIP-UHFFFAOYSA-N	154.144	1.316	0	50	ADAA	in-vitro
COC(=O)c1cccnc1SC	1044577	CIRMLVKTAPOENO-UHFFFAOYSA-N	183.232	1.590	0	50	ADAA	
CCN1C(=O)Cc2ccccc21	1648314	VSMXLKGFTKFOSB-UHFFFAOYSA-N	161.204	1.596	0	50	ADAA	
CCC[C@H](C(C)=O)C(=O)OCC	2043528	VHOACUZAQKMOEQ-MRVPVSSYSA-N	172.224	1.555	0	50	ADAA	
C1CC[C@@H](CCN2CCCC2)NC1	2048665	JVSMUMJQZBRHHK-NSHDSACASA-N	182.311	1.614	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2C=C[C@H]1C2	2159768	FYGUSUBEMUKACF-DSYKOEDSSA-N	138.166	1.283	0	50	ADAA	
CCO[C@@H](CC(OC)OC)OC	2166439	GHZXJUYUMMBNHP-QMMMGPOBSA-N	178.228	1.004	0	50	ADAA	
CCc1nccnc1Cl	2516011	JDBIYZFYKSYXPK-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	
C[C@@H](N)c1ccco1	2545009	JYXGCMLOKDKUAX-RXMQYKEDSA-N	111.144	1.299	0	50	ADAA	in-vitro
COC(=O)CC(C)(C)C	4825881	DXBOTVWRXLQVMG-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	
Oc1cccc2c1OCCO2	5784864	IGXSSRPZRAIXQF-UHFFFAOYSA-N	152.149	1.163	0	50	ADAA	in-vitro
CC[C@](N)(C(=O)O)c1ccccc1	6662115	UBXUDSPYIGPGGP-SNVBAGLBSA-N	179.219	1.335	0	50	ADAA	biogenic,in-vitro
CC(=O)c1cc2ccccc2[nH]c1=O	11727882	YFNDTCZARIEYNK-UHFFFAOYSA-N	187.198	1.731	0	50	ADAA	in-vitro
O=C(c1ccccn1)[C@@H]1CCCNC1	19088744	GVRQPEWKLVGHFL-SECBINFHSA-N	190.246	1.264	0	50	ADAA	
C[C@H]1CCC(=O)N1c1cccc(N)c1	19092153	HSOSVRQUSPTFGY-QMMMGPOBSA-N	190.246	1.784	0	50	ADAA	in-vitro
c1csc(CN2CCOCC2)c1	19642331	WUURQTRNCPVWAU-UHFFFAOYSA-N	183.276	1.580	0	50	ADAA	in-vitro
Ic1cnoc1	35322857	BKACOOKVHZFHEW-UHFFFAOYSA-N	194.959	1.279	0	50	ADAA	in-vitro
c1scc2c1OCCCO2	39017304	WNOOCRQGKGWSJE-UHFFFAOYSA-N	156.206	1.909	0	50	ADAA	
CCNc1cc(N)ccn1	43568234	NNXBBUGFOJVAKK-UHFFFAOYSA-N	137.186	1.096	0	50	ADAA	in-vitro
N[C@H]1CCC(F)(F)C1	66351533	QLOHXGYAULHFOG-BYPYZUCNSA-N	121.130	1.133	0	50	ADAA	in-vitro
CSc1ncc2c(n1)CCCN2	90557042	JFCMOHWLMXENBA-UHFFFAOYSA-N	181.264	1.557	0	50	ADAA	in-vitro
OC[C@H]1C[C@H]2C=C[C@H]1C2	100044125	LUMNWCHHXDUKFI-BIIVOSGPSA-N	124.183	1.191	0	50	ADAA	in-vitro
CC[C@@]1(F)CCNC1	107114442	ZGRJHMKJQXTZME-ZCFIWIBFSA-N	117.167	1.098	0	50	ADAA	
N[C@H](C1CCC1)[C@H]1CCCO1	161382002	HQFXMIBPOZEPTP-RKDXNWHRSA-N	155.241	1.293	0	50	ADAA	in-vitro
O=c1ccsc2ccc(O)cc12	238675896	PKQQBCNPWMDBGG-UHFFFAOYSA-N	178.212	1.967	0	50	ADAA	
Oc1ccc([C@@H]2CCCO2)nn1	259528165	UBBUNNWDFTYJQF-ZETCQYMHSA-N	166.180	1.034	0	50	ADAA	
O=C1N[C@@H](c2ccncc2)C12CCC2	306755957	PPYYAXKZQCWDKS-VIFPVBQESA-N	188.230	1.423	0	50	ADAA	
O=C(O)/C=C/c1ccc(F)nc1	756957710	ACNOWAWHCBGKSC-DUXPYHPUSA-N	167.139	1.319	0	50	ADAA	
C[C@@H]1CNC(C)(C)[C@H](C(F)(F)F)O1	958720297	GXBNOKHBTCGDRO-PHDIDXHHSA-N	197.200	1.704	0	50	ADAA	
FC(F)(F)C1([C@@H]2CCCNC2)N=N1	1535645030	PRGUFLBGMFOMJR-RXMQYKEDSA-N	193.172	1.710	0	50	ADAA	
COCc1ccc(C(=O)O)s1	307337	RYFSRJFRRLRADM-UHFFFAOYSA-N	172.205	1.593	0	50	ADAA	in-vitro
OCC[C@H](O)c1ccccc1	391875	RRVFYOSEKOTFOG-VIFPVBQESA-N	152.193	1.102	0	50	ADAA	
CC[C@]1(CCC(=O)O)CCOC1=O	409990	JPPZIRTUCVSQHF-VIFPVBQESA-N	186.207	1.195	0	50	ADAA	
Nc1ccn(Cc2ccccc2)n1	1428538	VSUXHXCLAWFAJR-UHFFFAOYSA-N	173.219	1.514	0	50	ADAA	in-vitro
O=C(O)CCC(F)(F)F	2149736	WTUCTMYLCMVYEX-UHFFFAOYSA-N	142.076	1.414	0	50	ADAA	in-vitro
C[C@@H](N)C(C)(C)C	2166835	DXSUORGKJZADET-RXMQYKEDSA-N	101.193	1.380	0	50	ADAA	in-vitro
CCNc1cccc(O)c1	2527894	TVKZDKSHNITMRZ-UHFFFAOYSA-N	137.182	1.824	0	50	ADAA	in-vitro
OCc1cc(F)cc(F)c1F	2575068	IAYKYKBQMLBYAI-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1	3641749	SDGKUVSVPIIUCF-BQBZGAKWSA-N	113.204	1.537	0	50	ADAA	in-man
NC(=S)Nc1ccccc1	3875720	FULZLIGZKMKICU-UHFFFAOYSA-N	152.222	1.342	0	50	ADAA	in-vivo
O=C(O)c1coc(Br)c1	8700555	XYBPFWUNJQTZCM-UHFFFAOYSA-N	190.980	1.740	0	50	ADAA	in-vitro
Cn1ccc(Cl)n1	12370914	GWZMWAZUCSGVLQ-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
Nc1ccccc1-c1nnco1	15021998	UXBNRVLITCYWTQ-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
NC(=S)Nc1cccc(F)c1F	16125756	UUQZTECZSCPOLX-UHFFFAOYSA-N	188.202	1.620	0	50	ADAA	in-vitro
Nc1csc(C2CCOCC2)n1	20417251	ZEPGSJDABYMXRS-UHFFFAOYSA-N	184.264	1.619	0	50	ADAA	
COc1cc(OC)cc([C@@H](C)N)c1	34077605	BVAAZZHQLIEDTA-SSDOTTSWSA-N	181.235	1.724	0	50	ADAA	
O=C(O)CCCCc1cccnc1	34583064	LURDQLDPBFMVFX-UHFFFAOYSA-N	179.219	1.879	0	50	ADAA	
COC(=O)c1cccc2oc(O)nc12	34599623	KSQNEWWVQONQCY-UHFFFAOYSA-N	193.158	1.320	0	50	ADAA	
NC[C@@H](c1cccnc1)N1CCCC1	38860401	QOOLXOSOSUGZJN-NSHDSACASA-N	191.278	1.177	0	50	ADAA	in-vitro
Cc1ccnc(N2CCC[C@H](O)C2)c1	40434881	SCTIQWGQWHMGBR-JTQLQIEISA-N	192.262	1.351	0	50	ADAA	
CC(C)n1cnnc1C1CCNCC1	54498183	SWGWCGKFUYIGHB-UHFFFAOYSA-N	194.282	1.326	0	50	ADAA	in-vitro
CCc1ccc(OC)c(C(=O)O)c1	71464015	ICNRRZRXHDBVTG-UHFFFAOYSA-N	180.203	1.956	0	50	ADAA	
Nc1cnc2cccc(C(=O)O)c2c1	84308530	CCBQYDTTWSYMNT-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
CC1=C[C@H]2CC[C@H]1CC2=O	101054527	AYZNSKGBMVHIKI-JGVFFNPUSA-N	136.194	1.932	0	50	ADAA	
N[C@@H]1CC[C@@H]2C[C@H]2C1	257621696	UFGBMEFPOGIKLC-DSYKOEDSSA-N	111.188	1.134	0	50	ADAA	
C[C@H](Sc1nnc[nH]1)C(F)(F)F	306208304	LOQILRPTUMIUOC-VKHMYHEASA-N	197.185	1.848	0	50	ADAA	
COC(=O)c1c(F)ccnc1Cl	306573395	IBKKZHVCBRURRQ-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
C1CC2(C1)CCNCCS2	306640452	PQCGWMLTPIYQFW-UHFFFAOYSA-N	157.282	1.636	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@]1(C)C(C)C	307487432	CPAIBPJCQLQKII-WCBMZHEXSA-N	167.252	1.723	0	50	ADAA	
CC(=O)NO[C@H]1C=CCCCCC1	585089014	KFJUVXRIEWVKRO-JTQLQIEISA-N	183.251	1.943	0	50	ADAA	
N[C@@H](c1nccs1)C1(O)CCCC1	958527523	BNANZWPKJOQNBC-ZETCQYMHSA-N	198.291	1.448	0	50	ADAA	
Cc1cc(C)cc([C@@H]2C[C@@H]2C(N)=O)c1	1857801015	ZMQWPLCCQWVQPK-QWRGUYRKSA-N	189.258	1.892	0	50	ADAA	
NCCc1c[nH]c2ccc(O)cc12	57058	QZAYGJVTTNCVMB-UHFFFAOYSA-N	176.219	1.375	0	50	ADAA	endogenous,world
CC(C)=CCC[C@@]1(C)NC(=O)NC1=O	189088	DWHPGBUSXZURCE-SNVBAGLBSA-N	196.250	1.331	0	50	ADAA	
CCC(CC)[C@@H]1OC(=O)[C@@H](C)O1	394236	SLUHYAVYJOYFIV-MUWHJKNJSA-N	172.224	1.711	0	50	ADAA	
O=C(O)C[C@@H]1C=CCC1	404343	NNRZTJAACCRFRV-ZCFIWIBFSA-N	126.155	1.427	0	50	ADAA	in-vitro
CC(C)(C)[C@H]1CCNC(=O)CC1	410176	UUFLMKKCFXJHER-MRVPVSSYSA-N	169.268	1.949	0	50	ADAA	in-vitro
CCC(O)(CC)CC	1622056	XKIRHOWVQWCYBT-UHFFFAOYSA-N	116.204	1.948	0	50	ADAA	
O=C(O)CCCOc1ccccc1	1676014	YKYVPFIBWVQZCE-UHFFFAOYSA-N	180.203	1.930	0	50	ADAA	in-vitro
CCOC(=O)C1(N)CCCCC1	1700230	KUAFMPWKUNNUEC-UHFFFAOYSA-N	171.240	1.211	0	50	ADAA	in-vitro
Cc1ccc(N(C)C=O)cc1	1841069	MQMOWSBDSHOJAV-UHFFFAOYSA-N	149.193	1.588	0	50	ADAA	
COC(=O)Cc1cccc(F)c1	2506532	OXYLCGRXCQARQV-UHFFFAOYSA-N	168.167	1.541	0	50	ADAA	in-vitro
CC(C)(CO)NC(=O)OC(C)(C)C	2510798	SBWYTQQSTIUXOP-UHFFFAOYSA-N	189.255	1.282	0	50	ADAA	in-vitro
O=C(O)c1ccccc1-n1ccnc1	4262666	JLUJWVALPVZBOU-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](N2CCOCC2)C1	4996385	VMTJNPYTOIGCFE-NXEZZACHSA-N	169.268	1.507	0	50	ADAA	
COc1ccc2c(c1)CC(=O)N2C	7974947	YXVGOFNUARFVQV-UHFFFAOYSA-N	177.203	1.214	0	50	ADAA	
Nc1cnc(-c2ccccc2)cn1	12357236	KJAKXVBZQBPPOB-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
c1ccc2[nH]ncc2c1	16052862	BAXOFTOLAUCFNW-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	investigational
Cc1ccc2[nH]c(CN)cc2c1	16941553	GTYLUXIGUGWHBL-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	in-vitro
CNCCCN1CCCCCC1	19089119	URPNAVAVDRFKOZ-UHFFFAOYSA-N	170.300	1.472	0	50	ADAA	in-vitro
c1ccc(CN2CCNCC2)cc1	22916607	IQXXEPZFOOTTBA-UHFFFAOYSA-N	176.263	1.092	0	50	ADAA	in-vitro
O=C1CCOc2cc(O)ccc21	35570235	XJWBVGDAFGVJEG-UHFFFAOYSA-N	164.160	1.357	0	50	ADAA	in-vitro
[O-][n+]1cc(F)ccc1Cl	39050452	FOAJNTAVEGJKON-UHFFFAOYSA-N	147.536	1.113	0	50	ADAA	in-vitro
C1CCC2=C(C1)C[C@@H]1N[C@@H]1C2	45069419	PIOHIXVHUAIZEO-AOOOYVTPSA-N	149.237	1.991	0	50	ADAA	
CCS(=O)(=O)c1ccc(O)cc1	59463673	QIFHJXTUYMXRID-UHFFFAOYSA-N	186.232	1.186	0	50	ADAA	
N=C(N)C1(c2ccccc2)CC1	62780143	KFOSBZWRVDQDJO-UHFFFAOYSA-N	160.220	1.654	0	50	ADAA	in-vitro
COC(=O)c1ccc2nc(N)oc2c1	68593528	SBAXJJRFJSWBGJ-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	in-vitro
C/C1=C/[C@@H]2C(=O)N[C@@H]2/C=C\C=C/C1	71785446	HFUTVQMAIXIQOP-WGODNTAXSA-N	175.231	1.563	0	50	ADAA	
O=C1C[C@H](C2CCCCC2)CN1	85134253	PWSUQCRPENFXDF-VIFPVBQESA-N	167.252	1.703	0	50	ADAA	in-vitro
COc1cc(C=O)c(F)cc1C	213921127	PTVFMGRDQFDCMJ-UHFFFAOYSA-N	168.167	1.955	0	50	ADAA	
O=C(O)c1ccc([C@H]2CCOC2)s1	229652168	LTNMOLRNZRFEBV-LURJTMIESA-N	198.243	1.950	0	50	ADAA	
COC(=O)[C@@H]1[C@H]2CCCC[C@H]21	238854090	MSAQFZVACWBUBX-JIGDXULJSA-N	154.209	1.596	0	50	ADAA	in-vitro
Cn1cc([C@H]2C[C@H]2NC2CC2)cn1	263619758	VRASZGSQKORZMO-NXEZZACHSA-N	177.251	1.028	0	50	ADAA	
C=CC(=O)N[C@@H]1CCC[C@H]2OCC[C@H]12	952888046	KBYLXFRZVVWMFE-OPRDCNLKSA-N	195.262	1.246	0	50	ADAA	
CC1(C)CC2(CC(N)C2)C1	1537963047	QZFMDVHPHXPEQE-UHFFFAOYSA-N	139.242	1.914	0	50	ADAA	
CC(=O)N[C@H](CC(C)C)c1nc[nH]n1	1875321547	MOJYGVFJQWPRLI-MRVPVSSYSA-N	196.254	1.028	0	50	ADAA	
Fc1ccc2c(c1)CCN2	154273	NXQRMQIYCWFDGP-UHFFFAOYSA-N	137.157	1.794	0	50	ADAA	in-vitro
O=C1N[C@@H](Cc2ccccc2)CO1	156419	OJOFMLDBXPDXLQ-VIFPVBQESA-N	177.203	1.338	0	50	ADAA	biogenic,in-vitro
CC(=O)c1cccs1	157402	WYJOVVXUZNRJQY-UHFFFAOYSA-N	126.180	1.951	0	50	ADAA	endogenous,in-man
CS[C@H]1CCCCC1=O	396080	QFABNUVNDKOIEH-ZETCQYMHSA-N	144.239	1.861	0	50	ADAA	in-vitro
OCc1ccc(F)cc1Cl	403443	ZUHMDLLAHZUDRE-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
CN(C=O)c1ccc(Cl)cc1	1558566	XWQPXHSGRKRZPV-UHFFFAOYSA-N	169.611	1.933	0	50	ADAA	in-vitro
C=C(Br)C(=O)OC	1608900	HVJXPDPGPORYKY-UHFFFAOYSA-N	164.986	1.068	0	50	ADAA	in-vitro
CCCCOC(=O)C(F)(F)F	1713566	CLDYDTBRUJPBGU-UHFFFAOYSA-N	170.130	1.892	0	50	ADAA	in-vitro
N[C@H](C/C=C/c1ccccc1)C(=O)O	2385770	MCGSKGBMVBECNS-LJJSCBMDSA-N	191.230	1.502	0	50	ADAA	
OCC(Cl)(Cl)C(F)(F)F	2525797	YRQFIGUSKZJDFN-UHFFFAOYSA-N	182.956	1.715	0	50	ADAA	in-vitro
Cn1c(CO)nc2cc(Cl)ccc21	3217924	OPZPYJVOAILPDV-UHFFFAOYSA-N	196.637	1.719	0	50	ADAA	in-vitro
O=Cc1cccn1-c1cccnc1	4237522	LNJLQAHCCSBMCK-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
NCCCC1CCCC1	19089804	NJSZQKRASZHMDA-UHFFFAOYSA-N	127.231	1.916	0	50	ADAA	in-vitro
COc1cc(N)ccc1N1CCCC1	19094189	YVEZBGKUTDESAG-UHFFFAOYSA-N	192.262	1.878	0	50	ADAA	in-vitro
CCCCN1CCC(N)CC1	19260122	HRMBSWWTQBEJHL-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
CCN1C(=O)[C@H](N)c2ccccc21	19944015	PNRCXKLDZREYFW-SECBINFHSA-N	176.219	1.053	0	50	ADAA	in-vitro
NC[C@@H](CO)C1CCCCC1	34448854	TVPNLQBXSZHBJT-VIFPVBQESA-N	157.257	1.134	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC(C)(C)CC1=O	36372620	IPFUOZICZJYWLT-SSDOTTSWSA-N	184.235	1.555	0	50	ADAA	
CC1CCC2(CC1)CNC(=O)C2	39038434	MTJORIHKWFSACL-UHFFFAOYSA-N	167.252	1.703	0	50	ADAA	
COc1nnc(C(C)C)s1	39140535	SDACDLAPHSQAQD-UHFFFAOYSA-N	158.226	1.670	0	50	ADAA	in-vitro
CN1C(=O)[C@H]2CCC=CCC[C@@H]21	45027681	KMMWDBIELHXQQH-IUCAKERBSA-N	165.236	1.573	0	50	ADAA	
O=C1CCC2(CC1)CC2	45071200	PXIGSUWVCSOFMF-UHFFFAOYSA-N	124.183	1.910	0	50	ADAA	in-vitro
COC(=O)C[C@@H]1CCC[C@@H](O)C1	98213361	DERCSYDJGONUOX-HTQZYQBOSA-N	172.224	1.101	0	50	ADAA	in-vitro
COC(=O)CCc1cccc(C=O)c1	114419802	ZKHVHISLBSRYBU-UHFFFAOYSA-N	192.214	1.605	0	50	ADAA	
O=Cc1ncccc1N1CCSC1	169725610	FVHAXMIWQSKEDK-UHFFFAOYSA-N	194.259	1.405	0	50	ADAA	
N[C@@H]1CCNC[C@H]1c1ccccc1	204219494	DOJORIDZMVYZRG-WDEREUQCSA-N	176.263	1.091	0	50	ADAA	
OCC1(c2cccc(Cl)c2)COC1	218406686	XUABYGMGCOFMCK-UHFFFAOYSA-N	198.649	1.600	0	50	ADAA	
COc1ccc(CN)nc1Cl	219441998	DIOPFOIUBYFMFY-UHFFFAOYSA-N	172.615	1.202	0	50	ADAA	
OCc1ccnc(F)c1C(F)(F)F	238728170	GFGOQIGEMNTADW-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
OC[C@]12[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@H]5C(F)(F)[C@H]42	257364945	ULBIMDJLUAJWTC-NGZZGGNOSA-N	198.212	1.372	0	50	ADAA	
C[C@]1(c2ccccc2)C[C@@]1(N)C(=O)O	521399787	OUCAXEAXUFGYFI-GHMZBOCLSA-N	191.230	1.130	0	50	ADAA	
CC1(C)CCO[C@H](CCN)C1	1857784760	FOWKKCJQQVNEIL-MRVPVSSYSA-N	157.257	1.540	0	50	ADAA	
O=C(O)c1cc(=O)c2ccccc2o1	57734	RVMGXWBCQGAWBR-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	biogenic,world
CC(=O)c1ccccc1C(=O)O	157437	QDAWXRKTSATEOP-UHFFFAOYSA-N	164.160	1.587	0	50	ADAA	biogenic,in-vitro
COC(=O)[C@@H](C)CN1CCCCC1	393940	UBJHJGYIZOTJCT-VIFPVBQESA-N	185.267	1.281	0	50	ADAA	in-vitro
CCC[C@@H](C)OC(C)=O	1850401	GQKZRWSUJHVIPE-ZCFIWIBFSA-N	130.187	1.738	0	50	ADAA	endogenous,in-man
CN1C(=O)C(=O)c2cc(Cl)ccc21	2182546	NJOPQQPDPYWFFA-UHFFFAOYSA-N	195.605	1.499	0	50	ADAA	in-vitro
Cc1ccc(N2N=C(N)CC2=O)cc1	2487689	LBRGSXRTQTXGAY-UHFFFAOYSA-N	189.218	1.004	0	50	ADAA	
C/C(=C\C(C)C)C(=O)O	2557901	DMHLGGQHOSTMJG-GQCTYLIASA-N	128.171	1.673	0	50	ADAA	endogenous,in-man
CCOC(=S)c1cc(C=O)c[nH]1	3051870	IEQPXLHVBVYURV-UHFFFAOYSA-N	183.232	1.539	0	50	ADAA	
CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)CC2=O	4041857	WUMGBNKQVYHUFP-MNOVXSKESA-N	195.262	1.257	0	50	ADAA	biogenic
C[C@@H](Oc1ccc(C=O)cc1)C(=O)O	4045207	OIQBPASRUVCUAN-SSDOTTSWSA-N	194.186	1.351	0	50	ADAA	biogenic,in-vitro
CN(C)CCCOc1ccccc1N	12370631	XGTIDBFMHOJXSS-UHFFFAOYSA-N	194.278	1.599	0	50	ADAA	in-vitro
NCc1ccc2c(c1)CCCO2	13997611	IVHMTTRMDOTDKZ-UHFFFAOYSA-N	163.220	1.470	0	50	ADAA	in-vitro
Cc1ncc2cc[nH]c2n1	18556318	YCQNXZAQYYNQTH-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	
CC[C@H](C)[C@H](C)N	20083500	ZFAGOADKDXXTSV-WDSKDSINSA-N	101.193	1.380	0	50	ADAA	in-vitro
CC(=O)CSc1nncs1	20281754	NAXIMFOXPSFYEN-UHFFFAOYSA-N	174.250	1.219	0	50	ADAA	
Cc1c[nH]c2ccncc12	26059910	RXHOENUBSKBJOV-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
N[C@H]1C[C@H]1c1cccc(F)c1	34075533	OXGGARNLAOPVNV-IUCAKERBSA-N	151.184	1.640	0	50	ADAA	in-vitro
NCc1cncc(C(F)(F)F)c1	35570040	YYZHUSBRLJVFTG-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
CSc1ncc2c[nH]nc2n1	36377900	USZSUCXARYTYDC-UHFFFAOYSA-N	166.209	1.075	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CNCCO2)cc1F	37405088	VPRWAYIZWAKYTD-JTQLQIEISA-N	199.200	1.626	0	50	ADAA	in-vitro
COC(=O)CSC(C)C	37485688	XBJRMLWNDRACPZ-UHFFFAOYSA-N	148.227	1.301	0	50	ADAA	
COc1cc(OC)c(OC)nc1OC	39117429	OVTWPLXLOLLTBO-UHFFFAOYSA-N	199.206	1.116	0	50	ADAA	in-vitro
NNc1ncccc1Br	42375925	DUQSXMSCIRLMCP-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
Cc1cnn(-c2ccc(C(=O)O)o2)c1	50907382	GTUIKDCDMQIGKT-UHFFFAOYSA-N	192.174	1.472	0	50	ADAA	
C=C[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12	141574073	ACIYIFAXEVPMOB-ZQARSLAVSA-N	182.219	1.282	0	50	ADAA	
FC(F)(F)c1c[nH]c(S)n1	144485435	UMAHGVQCIPPFFE-UHFFFAOYSA-N	168.143	1.717	0	50	ADAA	
Cc1cc(C#N)cc(C)c1CN	144534505	LWXHWHWVNBKVRU-UHFFFAOYSA-N	160.220	1.634	0	50	ADAA	
C[C@@H]1CCCN(C[C@H]2CCCN2)C1	228785666	COQYUGZWIWLLRG-GHMZBOCLSA-N	182.311	1.470	0	50	ADAA	in-vitro
NC(=O)N1CC2(CCCCC2)C1	306238098	QTGWHIGHTBIYOF-UHFFFAOYSA-N	168.240	1.331	0	50	ADAA	
Cc1cccc([C@@H]2NC(=O)[C@H]2C)c1	307731520	NDTXGGASGFQNBE-WCBMZHEXSA-N	175.231	1.802	0	50	ADAA	
COCc1nc2cnccc2s1	1857777687	XZSYDZFXDRUKLA-UHFFFAOYSA-N	180.232	1.838	0	50	ADAA	
NC(=S)Nc1ccc2c(c1)CCC2	69968	FFJKDGGVANMBQI-UHFFFAOYSA-N	192.287	1.831	0	50	ADAA	in-vitro
Clc1ccccc1-c1nn[nH]n1	335259	PSUIIKIEUATWCZ-UHFFFAOYSA-N	180.598	1.520	0	50	ADAA	in-vitro
COC(=O)c1ccccc1C(=O)O	391887	FNJSWIPFHMKRAT-UHFFFAOYSA-N	180.159	1.171	0	50	ADAA	biogenic,in-man
CCCCC[C@H](C)N	2015538	VSRBKQFNFZQRBM-ZETCQYMHSA-N	115.220	1.914	0	50	ADAA	in-man
c1ccc([C@@H]2CCCCN2)nc1	2577423	KXRQQPIHUMSJSS-JTQLQIEISA-N	162.236	1.896	0	50	ADAA	in-vitro
CON(C)C(=O)c1cccc(F)c1	2583951	RQOXEMMAAVCMRU-UHFFFAOYSA-N	183.182	1.459	0	50	ADAA	
CC(=O)c1cnc(N(C)C)nc1C	3130147	YNLSTXWLLJYXIJ-UHFFFAOYSA-N	179.223	1.054	0	50	ADAA	
CCCCn1nc(C)cc1N	4298999	QOULOAPGXXMZCG-UHFFFAOYSA-N	153.229	1.574	0	50	ADAA	in-vitro
CCCCSc1n[nH]c(N)n1	9165025	UXBKHUWZHBVTJN-UHFFFAOYSA-N	172.257	1.279	0	50	ADAA	in-vitro
OC[C@@H]1CCCN1Cc1cccs1	11727368	TWLUJHMOCFRJRG-VIFPVBQESA-N	197.303	1.705	0	50	ADAA	
COC(=O)Cc1csc(C)n1	13690483	CURSUWQFJQVUFS-UHFFFAOYSA-N	171.221	1.167	0	50	ADAA	
CCNCc1cnn(C(C)C)c1	19090263	QTNNIOCDNJUFSM-UHFFFAOYSA-N	167.256	1.574	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C)c(N)c1	20130238	MCNBNDUVWQEKNZ-UHFFFAOYSA-N	179.219	1.754	0	50	ADAA	in-vitro
C[C@@H]1CCCCCO1	34345438	YCKHLJPATBGLSF-SSDOTTSWSA-N	114.188	1.966	0	50	ADAA	
O=C(O)c1c[nH]c2c(Cl)ncnc12	35269949	SYUREEKHRDWOJX-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	in-vitro
CC(=O)c1cnc(Cl)s1	36533672	FEFASRDHSOUVEG-UHFFFAOYSA-N	161.613	1.999	0	50	ADAA	
O=C1CCC[C@@]12CCCO2	39017165	XKWJYHWZACPOAU-MRVPVSSYSA-N	140.182	1.289	0	50	ADAA	
COC[C@H](C)C1CCNCC1	42383894	CLHALIZKGLFJAS-QMMMGPOBSA-N	157.257	1.269	0	50	ADAA	
CN(C)[C@@H]1CCCCCOC1	45069308	XQSKCUASTCJZLV-SECBINFHSA-N	157.257	1.507	0	50	ADAA	
Cc1cccc(-c2nc(CO)c[nH]2)c1	58824302	WTNGDOUMMLLWOS-UHFFFAOYSA-N	188.230	1.877	0	50	ADAA	
C1CNCC2(C1)CC2	66354579	UNOMGZZFCMNBCN-UHFFFAOYSA-N	111.188	1.150	0	50	ADAA	in-vitro
CCOC(=O)c1noc(C2CC2)n1	71047664	TVQFAFUQWCOIBI-UHFFFAOYSA-N	182.179	1.124	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)CCN2C	75852220	DJWDRLHVOWKIMJ-UHFFFAOYSA-N	191.230	1.466	0	50	ADAA	
CC1(Br)CC1	114351119	FYNMAPJTGKYTHR-UHFFFAOYSA-N	135.004	1.934	0	50	ADAA	in-vitro
Clc1ccn2cncc2c1	200664644	XPWKAAMGBASEPA-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	
O=C(O)[C@@]12CCc3ccccc3[C@@H]1O2	218468560	GRJUFDNUVUTCGG-GXSJLCMTSA-N	190.198	1.528	0	50	ADAA	
CC(C)CNC1CC(C(=O)O)C1	259387349	WODCZNPINADXPX-UHFFFAOYSA-N	171.240	1.095	0	50	ADAA	
CC[C@H]1CCC(=O)C[C@H]1N(C)C	725362394	UBYDRTQGKZHLTL-WCBMZHEXSA-N	169.268	1.696	0	50	ADAA	
C=CC(=O)N[C@H](C)c1ccoc1	1875370039	ZBBPWMBGQJVSSI-SSDOTTSWSA-N	165.192	1.643	0	50	ADAA	
Cn1ccnc1[C@H](O)c1ccccc1	45841	YJZWZSIAWLAIRO-SNVBAGLBSA-N	188.230	1.502	0	50	ADAA	in-vitro
Cc1ccc(OCC(=O)O)cc1	84957	SFTDDFBJWUWKMN-UHFFFAOYSA-N	166.176	1.458	0	50	ADAA	in-vitro
C[n+]1ccccc1Br	333258	ZUHZWFGTRURCNC-UHFFFAOYSA-N	173.033	1.274	0	50	ADAA	
COc1ccc(Cl)c(N)c1	388309	GBOUQGUQUUPGLO-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
O=C(NO)OCc1ccccc1	389485	PQBSPTAPCMSZAA-UHFFFAOYSA-N	167.164	1.302	0	50	ADAA	in-vitro
COc1cc(F)c(F)cc1OC	389790	WWAOVLXLTJXDGS-UHFFFAOYSA-N	174.146	1.982	0	50	ADAA	in-vitro
NC(=O)COc1ccccc1Cl	391377	VFUNLXYSSCTXBG-UHFFFAOYSA-N	185.610	1.204	0	50	ADAA	
C[C@H](C(=O)O)c1ccccc1	391877	YPGCWEMNNLXISK-ZETCQYMHSA-N	150.177	1.875	0	50	ADAA	endogenous,in-man
O=C(NC1CCCCC1)C1CC1	586810	SNRVHASXCDZNDP-UHFFFAOYSA-N	167.252	1.845	0	50	ADAA	
COc1ccc(OC)c([C@H](C)N)c1	874542	ZWYIVRRLANGKDU-ZETCQYMHSA-N	181.235	1.724	0	50	ADAA	in-vitro
CCOc1ccc(N)c(N)c1	1477244	KLLREYQZEOLXHA-UHFFFAOYSA-N	152.197	1.250	0	50	ADAA	
CCC(=O)c1ccncc1	1663885	AFHFHXVRHACYSR-UHFFFAOYSA-N	135.166	1.674	0	50	ADAA	in-vitro
Fc1ccccn1	1680673	MTAODLNXWYIKSO-UHFFFAOYSA-N	97.092	1.221	0	50	ADAA	in-vitro
CCn1nc(C)c(/C=C/C(=O)O)c1C	2389260	JSEQBXVXOVSZTE-AATRIKPKSA-N	194.234	1.618	0	50	ADAA	in-vitro
COc1cccc(F)c1N	2510742	VHHKZASLPJMWJI-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
Cc1nn(CCCN)c(C)c1Cl	2549614	XPZXAEULIHCKCX-UHFFFAOYSA-N	187.674	1.502	0	50	ADAA	in-vitro
Oc1ccccc1-c1csnn1	2569387	SAEWPOWUMHQORT-UHFFFAOYSA-N	178.216	1.911	0	50	ADAA	in-vitro
Nc1cc(F)c(F)c(F)c1N	2574886	WWDBSPRMQHYOOQ-UHFFFAOYSA-N	162.114	1.268	0	50	ADAA	
NCCCC(F)(F)F	5112986	LAXWLCVPJLBABV-UHFFFAOYSA-N	127.109	1.288	0	50	ADAA	in-vitro
OC[C@]1(O)CC[C@H]2CCCC[C@@H]2C1	5282870	VTQZYDUQPCYDPN-MXWKQRLJSA-N	184.279	1.700	0	50	ADAA	
CN1CCCc2cc(C(=O)O)ccc21	5328843	NSGXPBOALKQVNP-UHFFFAOYSA-N	191.230	1.767	0	50	ADAA	
CSc1ccccc1-n1cnnn1	12371918	IJYWECHEUPOXQD-UHFFFAOYSA-N	192.247	1.384	0	50	ADAA	
CCOC(=O)c1cc(N)cnc1C	26506947	HYBDHBPFSJDKMT-UHFFFAOYSA-N	180.207	1.149	0	50	ADAA	in-vitro
CCN(CC)C[C@H](C)C(=O)O	35759277	VHSXFBBONITFLH-ZETCQYMHSA-N	159.229	1.049	0	50	ADAA	
COc1cc(OC)c(C)c(N)c1C	44126611	SBTITZJALSPJLC-UHFFFAOYSA-N	181.235	1.903	0	50	ADAA	
O=S1(=O)CCCc2ccccc2C1	45027754	LOIDDOJTWSUGQT-UHFFFAOYSA-N	196.271	1.548	0	50	ADAA	
O=C1O[C@H](O)C[C@@H]1Cc1ccccc1	72233139	GDCBPTYCEJZHQJ-UWVGGRQHSA-N	192.214	1.111	0	50	ADAA	
CC(C)Cc1oc(N)nc1C(=O)O	97757485	DXSUVGUQEVUJJJ-UHFFFAOYSA-N	184.195	1.154	0	50	ADAA	
C[C@H](CO)CC1CCNCC1	115046785	VFGLPYFBSNRKJN-QMMMGPOBSA-N	157.257	1.005	0	50	ADAA	
CCOC(=O)[C@H]1CCC(=O)CC12CC2	117782289	NWXYPZKLXMQQJD-SECBINFHSA-N	196.246	1.699	0	50	ADAA	
CC(C)COc1nccc(C(=O)O)n1	211498515	SNFCURDUMYPWAI-UHFFFAOYSA-N	196.206	1.210	0	50	ADAA	
CCc1occc(=O)c1OC	224333349	FKSXDOOHTFCNOF-UHFFFAOYSA-N	154.165	1.211	0	50	ADAA	
OCC1(c2ccc(F)cc2)COC1	230504174	AGXZYGBMYKVDES-UHFFFAOYSA-N	182.194	1.086	0	50	ADAA	in-vitro
O=C(O)C1CC(N2CCCCCC2)C1	258149161	RWXSWSHPCGIJLK-UHFFFAOYSA-N	197.278	1.726	0	50	ADAA	
FC1=CCCN(c2cnccn2)C1	306926829	RFFMOLYNSWHMAR-UHFFFAOYSA-N	179.198	1.540	0	50	ADAA	
CCc1cc(N)n(C(C)(C)C)n1	1565504925	PIGVIWFLQKNYFE-UHFFFAOYSA-N	167.256	1.783	0	50	ADAA	
O=C(O)[C@@H]1CCC[C@@H](C(F)(F)F)O1	1857786952	RAHAKZJVFNMJQF-WHFBIAKZSA-N	198.140	1.571	0	50	ADAA	
O=C(c1ccco1)[C@@H](O)c1ccco1	119814	MIJRFWVFNKQQDK-VIFPVBQESA-N	192.170	1.789	0	50	ADAA	in-vitro
COc1ccc(Cl)nn1	152973	XBJLKXOOHLLTPG-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1cccc(F)c1	170055	GZNJUJNKZBHINS-MRVPVSSYSA-N	183.182	1.300	0	50	ADAA	in-vitro
O=C(O)c1coc(=O)c2ccccc12	175999	BURVSGFUKWYAEU-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	in-vitro
CC(=O)Nc1cccs1	281105	FSATURPVOMZWBY-UHFFFAOYSA-N	141.195	1.707	0	50	ADAA	in-vitro
Cc1ccc2nc(C)cc(C)[n+]2c1	300829	LQJGADAAODXUPN-UHFFFAOYSA-N	173.239	1.746	0	50	ADAA	
Nc1ccc2ncsc2c1	332484	FAYAYUOZWYJNBD-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
CC(=O)OCc1ccc2c(c1)OCO2	389599	PFWYHTORQZAGCA-UHFFFAOYSA-N	194.186	1.478	0	50	ADAA	endogenous,in-man
O=C1CCC2C1C1CCC(=O)C21	393452	ZFLREHPAGPUVDQ-UHFFFAOYSA-N	164.204	1.191	0	50	ADAA	
CCCCCC(C(=O)O)C(=O)O	1605073	LAWHHRXCBUNWFI-UHFFFAOYSA-N	174.196	1.352	0	50	ADAA	
CCC[C@]1(CC)C(=N)NC(O)=NC1=O	1677072	ZZJZVYTTYNGCTC-SECBINFHSA-N	197.238	1.204	0	50	ADAA	
C[C@H]1CCC[C@@H](C)N1	1683616	SDGKUVSVPIIUCF-KNVOCYPGSA-N	113.204	1.537	0	50	ADAA	in-man
CCCN(CCC)C[C@@H](C)O	2164117	LAOZQNBBEXGXBN-SECBINFHSA-N	159.273	1.489	0	50	ADAA	in-vitro
OCc1cc(Cl)ccc1F	2382085	GTHWNKHWLSRSNW-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	
Cc1n[nH]c(=S)n1C(C)C	2569111	VASORQSEVCDPBL-UHFFFAOYSA-N	157.242	1.830	0	50	ADAA	in-vitro
Cc1ccnc(C[C@H]2CCCN2)c1	3732474	REMFKLANAHEYJF-SNVBAGLBSA-N	176.263	1.685	0	50	ADAA	in-vitro
CNCc1nc2ccccc2[nH]1	4292309	DOHYOMCAAAAAMG-UHFFFAOYSA-N	161.208	1.282	0	50	ADAA	in-vitro
Cc1ncc([C@H](O)C(F)(F)F)[nH]1	5285760	OCWKXTRYORMEFV-YFKPBYRVSA-N	180.129	1.314	0	50	ADAA	
CCOc1ccc(C(=O)OC)c(O)c1	5464733	QEHJRVXYYAJULL-UHFFFAOYSA-N	196.202	1.578	0	50	ADAA	in-vitro
Cc1nccn1C[C@@H]1CCCNC1	13536007	ZBHMTCQCIMNPNR-SNVBAGLBSA-N	179.267	1.191	0	50	ADAA	in-vitro
CC(C)CN1CCCC[C@@H]1CCN	19089493	FQDBLXOMWPGHEF-LLVKDONJSA-N	184.327	1.846	0	50	ADAA	in-vitro
NCCN1CC[C@H](c2ccccc2)C1	19735711	JYLXONWPLLPZGN-LBPRGKRZSA-N	190.290	1.435	0	50	ADAA	in-vitro
N=C(N)Nc1ccc(F)cc1F	20857747	FVCVLAFKKDYJIM-UHFFFAOYSA-N	171.150	1.270	0	50	ADAA	
Cc1ccc(N2CCCNCC2)nc1	22161549	SMKRVCKHWYQEGX-UHFFFAOYSA-N	191.278	1.190	0	50	ADAA	
CCN(CCN(C)C)Cc1ccoc1	22455580	WCTLKBNCSNXYQK-UHFFFAOYSA-N	196.294	1.663	0	50	ADAA	
COC(=O)c1cnc(Cl)c(N)c1	26896405	BENHZYFIGMDHEB-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
CC(C)(O)CNC(=O)OC(C)(C)C	26898114	QBCNEFPGRLUXLR-UHFFFAOYSA-N	189.255	1.282	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1Cl	34195631	RQQJQZNUFCUHKG-UHFFFAOYSA-N	144.605	1.690	0	50	ADAA	in-vitro
c1cc2ocnc2cn1	34342594	ZATXVRSLQDRAHZ-UHFFFAOYSA-N	120.111	1.223	0	50	ADAA	
Clc1ccccc1[C@@H]1CNCCN1	38541314	JBRNEAZTLHDKBX-JTQLQIEISA-N	196.681	1.574	0	50	ADAA	in-vitro
Cc1ccc(F)cc1NC(=N)N	52091876	IWICFTQITCIWQG-UHFFFAOYSA-N	167.187	1.439	0	50	ADAA	
[O-][n+]1cc(Cl)ccc1Cl	77254396	HEILCVAZOYRMJU-UHFFFAOYSA-N	163.991	1.627	0	50	ADAA	in-vitro
Oc1nnc(Cl)cc1Cl	85224208	WUEIRRXSGRRWKG-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	
Cc1nccn1CC1CCNCC1	85588038	NYNAUDQASKDPGH-UHFFFAOYSA-N	179.267	1.191	0	50	ADAA	
COc1ccccc1[C@@H](OC)C(=O)O	88189373	DIALDHOCFXDVAH-SECBINFHSA-N	196.202	1.467	0	50	ADAA	
CC1(C)CC2(CNC2)C1	146277848	FRRNNGLWUZAGSL-UHFFFAOYSA-N	125.215	1.396	0	50	ADAA	
O=C1CCc2cscc2C1	166475072	AFXBAQIPVHXDIN-UHFFFAOYSA-N	152.218	1.806	0	50	ADAA	
Cc1ncc(Cl)cc1CC(=O)O	238476137	AJZUVAXMOBBCJO-UHFFFAOYSA-N	185.610	1.671	0	50	ADAA	
NC[C@@]1(CC(F)(F)F)CCCN1	261507784	MFXQUQICZMHWRJ-LURJTMIESA-N	182.189	1.020	0	50	ADAA	
Cc1nccc(N(C)CC(F)F)n1	306571991	OVCDZPHWXNBLCQ-UHFFFAOYSA-N	187.193	1.486	0	50	ADAA	
O=C(O)c1cc(F)cc2c1CNCC2	390822002	DYGFATZRJSYKSW-UHFFFAOYSA-N	195.193	1.170	0	50	ADAA	
C=CC(=O)N[C@H]1CC[C@H]1C1CC1	1616042416	WTTHURLOPPPQQU-IUCAKERBSA-N	165.236	1.477	0	50	ADAA	
O=Cc1cc(Cl)c2c(c1)OCO2	39642	SFBUWLLIFJURHG-UHFFFAOYSA-N	184.578	1.881	0	50	ADAA	in-vitro
Cc1cc(C)c(S(C)(=O)=O)cc1N	154103	RPXUEHXANDRWAI-UHFFFAOYSA-N	199.275	1.289	0	50	ADAA	in-vitro
COC(=O)Cc1nc(C)sc1C	160586	AUEJOXGQRQYLDJ-UHFFFAOYSA-N	185.248	1.475	0	50	ADAA	in-vitro
COC(=O)C1CC=CC1	1435881	CEOILRYKIJRPBZ-UHFFFAOYSA-N	126.155	1.126	0	50	ADAA	in-vitro
CC(=O)CC(=O)N1CCC(C)CC1	1655674	AAGZUVHKIKECLF-UHFFFAOYSA-N	183.251	1.224	0	50	ADAA	
CCC(=O)c1cccc(O)c1	1691584	YXOGDBMOFMQLEU-UHFFFAOYSA-N	150.177	1.985	0	50	ADAA	in-vitro
C1CCC2(C1)CCNC2	1699660	NINJAJLCZUYDGV-UHFFFAOYSA-N	125.215	1.540	0	50	ADAA	in-vitro
CC1=CCCO1	2039526	BGCWDXXJMUHZHE-UHFFFAOYSA-N	84.118	1.311	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)CCC(=O)O	2564717	PCOCFIOYWNCGBM-UHFFFAOYSA-N	174.196	1.193	0	50	ADAA	in-vitro
CSc1ncc(C(C)=O)c(C)n1	3130128	SNNMYESMZCJSPK-UHFFFAOYSA-N	182.248	1.710	0	50	ADAA	in-vitro
NCCc1cnn(-c2ccccc2)c1	4384272	XCVXHLSNYSXXEO-UHFFFAOYSA-N	187.246	1.374	0	50	ADAA	in-vitro
CC(C)n1nccc1C(=O)O	4546081	ZIHRJZBCLMMKTC-UHFFFAOYSA-N	154.169	1.162	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1ccc(C)cc1	5908177	FNVZESNQKGUUGN-GFCCVEGCSA-N	193.290	1.856	0	50	ADAA	in-vitro
Cc1cncc(Cl)c1N	8698208	GLKVMXXYMNTCJX-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
O=C(c1ccccc1)[C@@H]1CCCN1	11630639	JNMOJXSLHIDBDW-JTQLQIEISA-N	175.231	1.621	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@H](N)CCO2	11849000	LXNRUKZCRQFUCU-SECBINFHSA-N	163.220	1.777	0	50	ADAA	in-vitro
COc1cccc2c(N)ccnc12	14987947	QMBPJEIUEYDRGP-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
O=c1[nH]cnc2ccc(F)cc12	16082604	WCSMZAHKVXOYLH-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
CN(C)Cc1cncc(Cl)n1	19092025	KZPIIZVVZFYZAO-UHFFFAOYSA-N	171.631	1.192	0	50	ADAA	
O=C(O)c1cc(-c2ccccn2)on1	19726652	QFFJIQXUQHIATM-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	in-vitro
Clc1cncnc1Cl	22009763	NHTURKUJYDHMIQ-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
Cc1ccc(CCC(=O)O)cc1N	55175300	QRYFHUKLDWGOPW-UHFFFAOYSA-N	179.219	1.594	0	50	ADAA	
O=c1[nH]cnc2oc3c(c12)CCCC3	66347609	AUFZYBBRQMNJJS-UHFFFAOYSA-N	190.202	1.395	0	50	ADAA	
CN1C(=O)CCc2cc(C=O)ccc21	69803393	CWISRZZNBDVBIW-UHFFFAOYSA-N	189.214	1.408	0	50	ADAA	in-vitro
CCOC(=O)c1cccc2[nH]ncc12	71260833	ZYDRWPMGDIWCRN-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
C/C=C\C(=O)NCCC	71785409	FRUXUNBAWSGQAB-HYXAFXHYSA-N	127.187	1.089	0	50	ADAA	
NCc1cc2cccnc2[nH]1	82631720	AGKPUYJSUTVVSC-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
OCc1cccc2ccoc12	85224432	CROYZLIPNLVAHM-UHFFFAOYSA-N	148.161	1.925	0	50	ADAA	
C1=C[C@H]2CC=C[C@@H](C1)N2	97442089	YTOZPNCWDBMIIY-JGVFFNPUSA-N	121.183	1.233	0	50	ADAA	
COc1cccc2oc(N)nc12	97757397	JMHARQKWMWYBLX-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	
C[C@]12CC(=O)CC[C@@H]1C2	143795207	UAUPTAVQQXHYHZ-SVRRBLITSA-N	124.183	1.766	0	50	ADAA	
CC(C)Oc1c(N)cccc1C(=O)O	158748544	PKNGHEZREGMJKR-UHFFFAOYSA-N	195.218	1.754	0	50	ADAA	in-vitro
Cc1oc(C2CC2)nc1CO	205362192	JCHFDZGFEPUFNA-UHFFFAOYSA-N	153.181	1.353	0	50	ADAA	
c1cncc(-c2cnc3ncnn3c2)c1	426523724	TZYOURHLOZDJEI-UHFFFAOYSA-N	197.201	1.186	0	50	ADAA	
FC(F)(Br)c1cc[nH]n1	536948638	FFTUQWMJMICUBW-UHFFFAOYSA-N	196.982	1.854	0	50	ADAA	
CC(=O)N1C(=O)Cc2ccccc21	40016	NRWLXCRLJQEJHE-UHFFFAOYSA-N	175.187	1.122	0	50	ADAA	
CCOC(=O)Cc1ccncc1	157105	QVLJLWHOILVHJJ-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	in-vitro
NCc1ccc(F)c(Cl)c1	167020	LQAUXDMGRBWDIU-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)O)o1	253679	SALAWNGVJRQXAU-UHFFFAOYSA-N	156.137	1.377	0	50	ADAA	in-vitro
O=C1CC[C@H]2CCCC[C@]2(O)C1	393017	SZDWYASYOPNFRB-SCZZXKLOSA-N	168.236	1.661	0	50	ADAA	
CCc1nc2c(c(N)c1C)CCN2C	758848	DOYBGFVLBLHQQX-UHFFFAOYSA-N	191.278	1.527	0	50	ADAA	
O=C(O)CS[C@@H]1CCCCO1	2156109	NFZDVJZULSKYAY-SSDOTTSWSA-N	176.237	1.331	0	50	ADAA	
C[C@@H](O)CC(C)(C)C	2504415	OIBKGNPMOMMSSI-ZCFIWIBFSA-N	116.204	1.803	0	50	ADAA	in-vitro
Nc1cnn(Cc2cccc(F)c2)c1	2534291	DNOLCFDXGUQEQK-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	
OCCCCC(F)(F)F	2578959	WNHMIKSCDKSJDI-UHFFFAOYSA-N	142.120	1.711	0	50	ADAA	
Cc1cc(C[C@@H]2CCCN2)cc(C)n1	4234790	JOVOYRNMQDYODD-LBPRGKRZSA-N	190.290	1.993	0	50	ADAA	
Cn1nc2ccccc2c1CO	5177690	WJLMYXWHXCXTDR-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
CNC(=S)Nc1ccccc1C	5740621	QAHPQPNUAZUXFL-UHFFFAOYSA-N	180.276	1.911	0	50	ADAA	
Cc1noc2ncc(C(=O)O)cc12	12505606	NLIRONWJOAZNMV-UHFFFAOYSA-N	178.147	1.229	0	50	ADAA	in-vitro
OCCCc1cccc(O)c1	16698018	TVQDIGAZKJXXLX-UHFFFAOYSA-N	152.193	1.317	0	50	ADAA	in-vitro
CCN1CSC(=S)N(CC)C1	19877822	OHCTUHSHPBLSJY-UHFFFAOYSA-N	190.337	1.577	0	50	ADAA	
NC(=O)c1ccc(Cl)cc1N	20156103	QNEJYHVIYJFNHC-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
O=C(O)c1cc2cc[nH]c2cn1	34334273	GMCCMHXRFLJCMC-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	
Nc1ccccc1C1=NCCO1	39184773	FDLSEUGNQNFTFX-UHFFFAOYSA-N	162.192	1.046	0	50	ADAA	in-vitro
N[C@H]1CCc2[nH]c3ccccc3c2C1	39214014	UFRCIKMHUAOIAT-QMMMGPOBSA-N	186.258	1.984	0	50	ADAA	in-vitro
Cc1cc(C(C)C)[nH]n1	42384085	RFAYRFKDGUMREU-UHFFFAOYSA-N	124.187	1.842	0	50	ADAA	
FC(F)(F)c1ccnnc1	71773620	RKYLAEZHYUWJRS-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	in-vitro
OCc1ccc2c(c1)OCC2	71863707	DLJJSKTZKULLGR-UHFFFAOYSA-N	150.177	1.114	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)CN1Cc1ccccc1	74941975	YKPHLMHWFYQKLQ-SNVBAGLBSA-N	189.258	1.850	0	50	ADAA	in-vitro
CCOC(=O)c1cnc2cn[nH]c2c1	95644282	LJFBMJXIIWNKOD-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	in-vitro
CNC(=O)C[C@@H](C)c1ccncc1	306297640	XGPHIZBMAUZVKG-MRVPVSSYSA-N	178.235	1.321	0	50	ADAA	
CN(CCO)Cc1ccccc1	389763	WOUANPHGFPAJCA-UHFFFAOYSA-N	165.236	1.111	0	50	ADAA	
O=C(O)Cc1cccc(C(=O)O)c1	1700536	QNUWEXSGZVBMDV-UHFFFAOYSA-N	180.159	1.012	0	50	ADAA	biogenic,in-vitro
Cc1cc(F)ccc1C(N)=O	2528392	WUXPGBIHEZFZIC-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	
Nc1cc(F)ccc1O	2555148	ULDFRPKVIZMKJG-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
CCOc1cccc([C@H](N)C(=O)O)c1	2582458	ARYHUMDBYPPPBK-VIFPVBQESA-N	195.218	1.170	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@@H](N)CS2	2599308	JWKGMNODNVRFFQ-MRVPVSSYSA-N	195.287	1.671	0	50	ADAA	in-vitro
CCO[C@@](F)(C(=O)O)C(F)(F)F	3121678	OAPYPQDPSHYGHN-BYPYZUCNSA-N	190.092	1.336	0	50	ADAA	
NC1CCN(C2CCCCC2)CC1	4312891	GZWFMQMAEUUNCC-UHFFFAOYSA-N	182.311	1.742	0	50	ADAA	in-vitro
Cc1cc(-c2ccccc2N)[nH]n1	5126718	AISXDDNPFKZTJA-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	
CCc1ccc(NC(=O)CCN)cc1	8732982	PJZOFSBGQCPJQT-UHFFFAOYSA-N	192.262	1.536	0	50	ADAA	
Fc1ccc([C@H]2CNCCO2)cc1	11803011	MPFUBIGEMDOEIW-SNVBAGLBSA-N	181.210	1.487	0	50	ADAA	in-vitro
O=Cc1ccccc1Cn1cncn1	12370348	XPXZXSFDTOZFQQ-UHFFFAOYSA-N	187.202	1.139	0	50	ADAA	in-vitro
O=C(O)CC1=CSC2=NCCCN12	19088048	KSSNVBBTRGJKHI-UHFFFAOYSA-N	198.247	1.111	0	50	ADAA	
NCCc1ccc(C(F)(F)F)cn1	19408081	ZYAAOPBQLZKGHH-UHFFFAOYSA-N	190.168	1.602	0	50	ADAA	in-vitro
CNCc1c(C)noc1C	20252771	KUSBHINLXPYBKU-UHFFFAOYSA-N	140.186	1.011	0	50	ADAA	in-vitro
Cc1ccc2c(c1)NC(=O)C2	34412445	BFCDUCCWAPLDJQ-UHFFFAOYSA-N	147.177	1.490	0	50	ADAA	in-vitro
C[C@H]1CCCN(C[C@@H]2CCCN2)C1	39141030	COQYUGZWIWLLRG-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	in-vitro
CN(C)c1cccc(Cl)n1	42783650	AFMVRODDQDUXCX-UHFFFAOYSA-N	156.616	1.801	0	50	ADAA	
COc1ncc(Cl)cc1O	65337576	DWGLBGDAIHJCDX-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	in-vitro
N[C@@H](CN1CCCCC1)C1CC1	68893608	LBZDIHKFDBLHJB-JTQLQIEISA-N	168.284	1.210	0	50	ADAA	
OCc1ccc(OC(F)(F)F)nc1	77039669	SSCKSSXOCYZTDK-UHFFFAOYSA-N	193.124	1.473	0	50	ADAA	
CC(=O)c1cccc(-n2cnnc2)c1	86662543	FNXYBMILANRLDX-UHFFFAOYSA-N	187.202	1.470	0	50	ADAA	
CN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	100851345	GDNNOARLJHGMPZ-BQBZGAKWSA-N	199.637	1.134	0	50	ADAA	
NCc1cc(F)c(F)cc1[N+](=O)[O-]	144695029	ZINAENHWUYVZIN-UHFFFAOYSA-N	188.133	1.332	0	50	ADAA	
CN(C)C(=O)c1cccc(S)c1	147474046	RYOIXDSPWWGLIW-UHFFFAOYSA-N	181.260	1.677	0	50	ADAA	
CCOC(CC(N)=S)OCC	228944242	BZABVZOANCFYCQ-UHFFFAOYSA-N	177.269	1.062	0	50	ADAA	
NC(=O)N1CCc2cccc(F)c21	306165987	ISZIUJZCNKQZDL-UHFFFAOYSA-N	180.182	1.267	0	50	ADAA	
C[C@@H](N)[C@@H]1COc2c(F)cccc2C1	675064123	WCCSELKJDXJCKB-APPZFPTMSA-N	195.237	1.724	0	50	ADAA	
C[C@@H]1C[C@@H](C2CCCCC2)NC[C@@H]1N	757211867	KLEMZLQCOSMVMW-USWWRNFRSA-N	196.338	1.892	0	50	ADAA	
CC1(C)CCCO[C@H]1CN	1536221948	PEQOMYIKULRRQY-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
CCCC(=O)N1CCCOCC12CC2	2325723492	YTRQJPMMGYJLMF-UHFFFAOYSA-N	197.278	1.568	0	50	ADAA	
Nc1nccc2ccccc12	154817	OSILBMSORKFRTB-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
NCc1ccc(-c2csnn2)cc1	158841	FWSCINFUBQNPJM-UHFFFAOYSA-N	191.259	1.664	0	50	ADAA	in-vitro
CCNC(=O)Nc1ccc(OC)cc1	396349	CLAMVVWEAVXTGT-UHFFFAOYSA-N	194.234	1.837	0	50	ADAA	
Cc1ccccc1	967534	YXFVVABEGXRONW-UHFFFAOYSA-N	92.141	1.995	0	50	ADAA	endogenous,in-man
NS(=O)(=O)c1ccc(Cl)s1	1037567	RKLQLYBJAZBSEU-UHFFFAOYSA-N	197.668	1.049	0	50	ADAA	in-vitro
C[C@@H](O)C(C)(C)C	1587719	DFOXKPDFWGNLJU-RXMQYKEDSA-N	102.177	1.413	0	50	ADAA	in-vitro,metabolite
CCC[C@H](C)OC(C)=O	1850403	GQKZRWSUJHVIPE-LURJTMIESA-N	130.187	1.738	0	50	ADAA	endogenous,in-man
CCc1ccc(CC(=O)O)cc1	2566779	QMBLXRHXCGJOGU-UHFFFAOYSA-N	164.204	1.876	0	50	ADAA	in-vitro
c1csc(N2CCCC2)n1	3395027	MAVYKYRWYBBQGY-UHFFFAOYSA-N	154.238	1.743	0	50	ADAA	
Cc1ccc(F)c(C=O)n1	8698251	QZRIZGILKSORNO-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	
c1cc(-c2ncc[nH]2)ccn1	13283576	QWZSAEUNIBEKIZ-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
O=c1cccc(C(F)(F)F)[nH]1	15442432	XXRUAAOADAPPII-UHFFFAOYSA-N	163.098	1.394	0	50	ADAA	in-vitro
C[C@H]1CN(C(=O)C2CC2)C[C@@H](C)O1	16603170	AYPDTMCLPMYEGM-OCAPTIKFSA-N	183.251	1.032	0	50	ADAA	
Cc1ccc(N2CCN[C@H](C)C2)cc1	16944674	NUVOURRQFIQWTK-LLVKDONJSA-N	190.290	1.793	0	50	ADAA	
Cc1ccnc(Br)c1O	40118255	TYLUWWMFDQJTRR-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
CC(=O)C[C@@H]1CC[C@H](C)C1=O	45071439	UWUFHPCRNDIXRK-XPUUQOCRSA-N	154.209	1.581	0	50	ADAA	
COC(=O)C1C(C)(C)C1(C)C	72209534	VSINZTMZSOWVNA-UHFFFAOYSA-N	156.225	1.842	0	50	ADAA	in-vitro
COC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	101211215	VZGCCIGVKNJKQR-XHNCKOQMSA-N	168.236	1.986	0	50	ADAA	in-vitro
O=[S@@](O)CCOc1ccccc1	200025848	IJUVRAWYTGZULW-UHFFFAOYSA-N	186.232	1.287	0	50	ADAA	
CN(C)[C@H]1CNC[C@H]1c1ccccc1	205361466	OVVDJVOZQBFYPR-RYUDHWBXSA-N	190.290	1.304	0	50	ADAA	
O=c1ccc(OC(F)(F)F)c[nH]1	220699620	ZCEMHHMTDMCTPA-UHFFFAOYSA-N	179.097	1.274	0	50	ADAA	in-vitro
CC(C)C[C@@H]1COCC[C@H]1O	232624236	NQUVYJCQYSHIJD-RKDXNWHRSA-N	158.241	1.430	0	50	ADAA	
Cc1ccc2c(c1)C[C@@H]([C@@H](C)N)CO2	675063774	OMEGSEZVGMSANH-MWLCHTKSSA-N	191.274	1.893	0	50	ADAA	
Cc1cc(-c2cc[nH]n2)cc(N)n1	725272901	OQFYOLPPAIDVNQ-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	
COC(=O)[C@](C)(N)CC1=CCCCC1	1775956084	OQIAXSMRUATBMM-LLVKDONJSA-N	197.278	1.767	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	1857783196	XTGSMMSRCUWUEA-OAHBRNHXSA-N	166.220	1.753	0	50	ADAA	
CCC(C)(CC)OC(N)=O	1350	SLWGJZPKHAXZQL-UHFFFAOYSA-N	145.202	1.660	0	50	ADAA	in-man
COc1cc(Cl)nnc1Cl	333486	ODKKBTJZLBPUGU-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	in-vitro
CC(=O)N1c2ccccc2C[C@H]1C	344424	XIKHMUMEEURMLM-MRVPVSSYSA-N	175.231	1.984	0	50	ADAA	in-vitro
CC1CCC(C(=O)O)CC1	389543	QTDXSEZXAPHVBI-UHFFFAOYSA-N	142.198	1.897	0	50	ADAA	
Cc1ccc(CNn2cnnc2)cc1	485018	ICQYJRXOARQVLM-UHFFFAOYSA-N	188.234	1.330	0	50	ADAA	
CSc1nnc(NC(C)=O)s1	1016256	MOQNHXGAGXWLLU-UHFFFAOYSA-N	189.265	1.218	0	50	ADAA	
OCc1cc(Cl)ncc1Cl	1393654	ANEJVRSCWQZIPR-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H]1C(=O)O	1602500	YDUMDNFZGQAOJB-RITPCOANSA-N	128.171	1.507	0	50	ADAA	in-vitro
CC(=O)Cc1ccccc1	1700205	QCCDLTOVEPVEJK-UHFFFAOYSA-N	134.178	1.818	0	50	ADAA	biogenic,in-vitro
CCNc1ccccc1O	1845975	BCESCHGDVIYYPC-UHFFFAOYSA-N	137.182	1.824	0	50	ADAA	
CSCCCCCCO	2168418	QOBFSKOEYUPRCG-UHFFFAOYSA-N	148.271	1.902	0	50	ADAA	
CCOC(=O)CCCCCCO	2567221	BNQBCZORUIXFRE-UHFFFAOYSA-N	174.240	1.492	0	50	ADAA	
N[C@H]1CCOc2ccccc21	3899146	LCOFMNJNNXWKOC-QMMMGPOBSA-N	149.193	1.469	0	50	ADAA	in-vitro
COC(=O)[C@@H](CN)c1cccc(C)c1	5815531	HBLWDKGDTYZMAW-JTQLQIEISA-N	193.246	1.210	0	50	ADAA	in-vitro
O=COc1ccccc1	8294965	GEOWCLRLLWTHDN-UHFFFAOYSA-N	122.123	1.222	0	50	ADAA	
COc1ccccc1-c1n[nH]c(N)n1	10151852	VPYFFIZLDRLOFQ-UHFFFAOYSA-N	190.206	1.063	0	50	ADAA	
NCCc1nc2cc(F)ccc2[nH]1	11567869	DXRBTOABNFRJTK-UHFFFAOYSA-N	179.198	1.203	0	50	ADAA	in-vitro
Cc1nc2c(s1)[C@H](N)CCC2	11850390	SDXVLTANPSZQGZ-ZCFIWIBFSA-N	168.265	1.788	0	50	ADAA	in-vitro
C[C@H]1CCCCN1C(N)=S	19089025	YBOYYKMMFLBHPT-LURJTMIESA-N	158.270	1.104	0	50	ADAA	
C[C@H]1CCC[C@H](N2CCN(C)CC2)C1	19636731	DVJAMUPZNMBWQZ-RYUDHWBXSA-N	196.338	1.813	0	50	ADAA	
COc1nc(C)cc(C)n1	21989193	NVYFQSOCGYVXQR-UHFFFAOYSA-N	138.170	1.102	0	50	ADAA	
C[S@](=O)c1ccc(F)cc1	33835223	PQOHTVHAGPPTEE-SNVBAGLBSA-N	158.197	1.563	0	50	ADAA	
COC(=O)[C@H](C)C[C@@H]1CCCCC1=O	34061384	OTPHUJJJZNBFAV-BDAKNGLRSA-N	198.262	1.945	0	50	ADAA	
COC(=O)C[C@H]1C[C@H]2CC[C@@H]1C2	35100101	VZGCCIGVKNJKQR-DJLDLDEBSA-N	168.236	1.986	0	50	ADAA	
OCc1nc2ccccc2o1	35323053	MFAYHDNWECITJF-UHFFFAOYSA-N	149.149	1.320	0	50	ADAA	in-vitro
O=C(O)[C@H]1CNC[C@@H]1c1ccsc1	79036788	QJBJLPGQLUJIES-SFYZADRCSA-N	197.259	1.136	0	50	ADAA	
CC1(C)Cc2ccc(C=O)c(O)c2O1	83815130	ZALGDIYBOVLOQU-UHFFFAOYSA-N	192.214	1.918	0	50	ADAA	
Oc1ccc2c(c1)CNCCC2	86014454	ASPWWXIBCWONIM-UHFFFAOYSA-N	163.220	1.428	0	50	ADAA	
C[C@@H](O)c1ccncc1F	86485933	NCZUOSCEVQLKCR-RXMQYKEDSA-N	141.145	1.274	0	50	ADAA	in-vitro
CC1(C)CC(CN)CC(C)(C)N1	91691429	OURNKFCDVGRFHJ-UHFFFAOYSA-N	170.300	1.502	0	50	ADAA	in-vitro
Nc1ccnc(N)c1C(F)(F)F	116336391	ZJVVIEKMOKNGGD-UHFFFAOYSA-N	177.129	1.265	0	50	ADAA	
O=C(O)C1CC(O)(C2CCCCC2)C1	125049930	ROBDZMBVLFHUIN-UHFFFAOYSA-N	198.262	1.792	0	50	ADAA	
CSCCC(C)(C)N	131591424	YFVBCAVONOZEII-UHFFFAOYSA-N	133.260	1.477	0	50	ADAA	
C[C@]1(F)C[C@@H](C(=O)O)C1	147216939	ZABOQQDLGWHBIE-SJEUGXSHSA-N	132.134	1.209	0	50	ADAA	
COc1ccc(F)c2[nH]c(CO)cc12	238349822	NQTCCXWLUWOTAN-UHFFFAOYSA-N	195.193	1.808	0	50	ADAA	
C[C@H]1CNCCN1c1ccncc1F	238472562	JCAZIUYBQKNTQK-QMMMGPOBSA-N	195.241	1.019	0	50	ADAA	
COC(=O)c1cnc(C(F)(F)F)o1	238853996	MABXXVJGKJMSSA-UHFFFAOYSA-N	195.096	1.480	0	50	ADAA	in-vitro
NC1CCC2(CC1)CC2(F)F	258418392	BSCLVOMPNSVOPF-UHFFFAOYSA-N	161.195	1.913	0	50	ADAA	
N[C@H]1CC[C@@H](C2CCCCC2)NC1	757208846	DZODFLCTGDHQGY-QWRGUYRKSA-N	182.311	1.646	0	50	ADAA	
CC[C@H](N)[C@]1(O)CCC[C@H](C)C1	958527672	DCZFUFNLKUUQGB-GUBZILKMSA-N	171.284	1.665	0	50	ADAA	
CCC[C@@H](N)[C@]1(O)COC(C)(C)C1	958528576	VKCNXAHXUDPCPT-PSASIEDQSA-N	187.283	1.044	0	50	ADAA	
CNC[C@H]1OCc2ccccc21	1307292667	SBABLCJIPCFTEG-SNVBAGLBSA-N	163.220	1.477	0	50	ADAA	
N[C@H]1C[C@H](COc2ccccc2)C1	1772770401	IKRXOEUUTNCUIS-MGCOHNPYSA-N	177.247	1.803	0	50	ADAA	
Cc1cc(=O)n2c(n1)CCCCC2	118711	DMFZVKFRXTZJLR-UHFFFAOYSA-N	178.235	1.278	0	50	ADAA	
CCCn1c(CO)nc2ccccc21	238326	URDDBBVSKFVSAT-UHFFFAOYSA-N	190.246	1.939	0	50	ADAA	in-vitro
CC(=O)C[C@H]1[C@@H](CC(=O)O)C1(C)C	248491	HNYVTLBCQRGBRV-JGVFFNPUSA-N	184.235	1.712	0	50	ADAA	biogenic
CC(C)O[C@@H]1CCCC[C@H]1O	397503	DEKLMTVOQOWFOL-RKDXNWHRSA-N	158.241	1.715	0	50	ADAA	
CCCn1c(NN)nc2ccccc21	572737	ADBLYFQPJPCKKG-UHFFFAOYSA-N	190.250	1.732	0	50	ADAA	
CC(=O)[C@@](C)(O)CC(C)C	2048427	BVYUAISSKQVRJV-QMMMGPOBSA-N	144.214	1.373	0	50	ADAA	
COc1ccco1	2242715	OXCGHDNCMSOEBZ-UHFFFAOYSA-N	98.101	1.288	0	50	ADAA	in-vitro
O=c1cc[nH]c2cc(F)ccc12	2562253	ZLHGUGJJHJJVHV-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
COC(=O)[C@H]1Cc2ccccc2N1	4271863	URORFKDEPJFPOV-SECBINFHSA-N	177.203	1.196	0	50	ADAA	
CCOC(=O)[C@H]1CCCCCC1=O	4962251	MKRBAWHVHOVBOQ-QMMMGPOBSA-N	184.235	1.699	0	50	ADAA	in-vitro
CC(C)CC(=O)N1CCC[C@H]1C(=O)O	11890665	VBVLZADPBRUAGF-QMMMGPOBSA-N	199.250	1.108	0	50	ADAA	
CNCc1cccc(O)c1	11920605	JVUOJMODQRWSRP-UHFFFAOYSA-N	137.182	1.112	0	50	ADAA	in-vitro
N[C@@H](c1cccnc1)C(F)(F)F	14808118	ROWMBYANNAKARY-LURJTMIESA-N	176.141	1.644	0	50	ADAA	in-vitro
S=C1N[C@@H](Cc2ccccc2)CO1	15021166	WJSUXYCBZFLXIK-VIFPVBQESA-N	193.271	1.502	0	50	ADAA	
COc1cc(C)nc(C)n1	25488936	NBLOKQVJTMLMRG-UHFFFAOYSA-N	138.170	1.102	0	50	ADAA	
Nc1cccc2ccc[n+]([O-])c12	32199218	VAPLDXAYDSGTPC-UHFFFAOYSA-N	160.176	1.055	0	50	ADAA	in-vitro
CC(C)=C=CCCO	39115636	JPVXYBRKKQSXLO-UHFFFAOYSA-N	112.172	1.490	0	50	ADAA	
COC(=O)c1cc(Cl)ncc1N	71864412	CERGHRQGKYIIED-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
CCC[C@@H](NC)C(F)(F)F	78678339	FJPJIBYNAPGESZ-RXMQYKEDSA-N	155.163	1.937	0	50	ADAA	
Cc1c(CN)ccc2[nH]ccc12	82405278	DYHYJNJAARZBQV-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	in-vitro
CC1(C)C[C@H](C(=O)O)C(C)(C)O1	86927246	RRNJAOWNKAECIX-ZCFIWIBFSA-N	172.224	1.665	0	50	ADAA	
Cc1coc(Cl)n1	95642418	VCVKQIYXGLJXKP-UHFFFAOYSA-N	117.535	1.636	0	50	ADAA	in-vitro
O[C@H]1C[C@@H](OCc2ccccc2)C1	100066907	ZGSDRBWWICYJBU-XYPYZODXSA-N	178.231	1.727	0	50	ADAA	
N[C@@H]1C[C@H]2CC[C@H]1C2	100801240	JEPPYVOSGKWVSJ-LYFYHCNISA-N	111.188	1.134	0	50	ADAA	in-vitro
Oc1ccnc2cnc(Cl)cc12	118249254	YUWYSKMDGVCNHR-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
O=C(O)[C@@H](C1CC1)[C@H]1CCCO1	213829644	RHXDYUCYQPARCE-SFYZADRCSA-N	170.208	1.276	0	50	ADAA	
O[C@H]1CCCC2(CC2)C1	238724333	JSMQJZMCDBXOHA-ZETCQYMHSA-N	126.199	1.702	0	50	ADAA	
COC(=O)c1nc2c(s1)NCCC2	261213440	JDJJUIBCAWFLRB-UHFFFAOYSA-N	198.247	1.288	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@](C)(O)CC1	261507512	JKALPDWAEURSNZ-CZMCAQCFSA-N	186.251	1.491	0	50	ADAA	
COC1(C)CN(c2ccnc(C)c2)C1	336110396	JVUUCHTYUHIYFU-UHFFFAOYSA-N	192.262	1.615	0	50	ADAA	
O=C(O)C1(O)CC(c2ccccc2)C1	606264434	NISXNPHYOJACHC-UHFFFAOYSA-N	192.214	1.380	0	50	ADAA	
CNC(=O)CC[C@@H]1C[C@H](C)N(C)[C@@H]1C	1875321508	KZYFXLVPBSOYEJ-IVZWLZJFSA-N	198.310	1.241	0	50	ADAA	
CN(C)CCc1ccc(O)cc1	160784	KUBCEEMXQZUPDQ-UHFFFAOYSA-N	165.236	1.496	0	50	ADAA	endogenous,world
CSc1ncc[nH]1	1671795	SVOCLWUDDWXHFW-UHFFFAOYSA-N	114.173	1.132	0	50	ADAA	
COC(=O)[C@@H](F)C(F)(F)F	1847475	YPGCUXBNTDXTKF-UWTATZPHSA-N	160.066	1.060	0	50	ADAA	in-vitro
CC(=O)c1cccc(N)c1O	2586023	NLLYXOVHEQVWJF-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)OCCCO2	4205270	MQSSBVLREFSMDP-UHFFFAOYSA-N	194.186	1.546	0	50	ADAA	in-vitro
Cc1ccc(NC(=N)N)c(C)c1	4773004	RYIUHRFCOGHNTQ-UHFFFAOYSA-N	163.224	1.609	0	50	ADAA	
O=C1c2ccccc2C(=O)n2ccnc21	5125909	YXEOGWKIIAIXJH-UHFFFAOYSA-N	198.181	1.116	0	50	ADAA	in-vitro
Cc1ccc2ncnc(N)c2c1	5589376	QLGGAJVPIQZKIJ-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
CC[C@H](O)C(F)(F)C(F)(F)F	5598955	FWPGXSVOFOMNJC-VKHMYHEASA-N	178.100	1.955	0	50	ADAA	in-vitro
O=C(O)CCOc1cccc(F)c1	9038926	TWGIQPNNPXKPLC-UHFFFAOYSA-N	184.166	1.679	0	50	ADAA	
CSC(=O)c1cscn1	12471791	JCDANFLSZQWXJF-UHFFFAOYSA-N	159.235	1.646	0	50	ADAA	in-vitro
O=C1OCCN1c1ccc(O)cc1	19093335	NIIQAHPHBGULNH-UHFFFAOYSA-N	179.175	1.349	0	50	ADAA	in-vitro
COc1ccc([C@H](C)NC(C)=O)cc1	30853977	VAVVXHHTHGLBSH-QMMMGPOBSA-N	193.246	1.892	0	50	ADAA	
CC(C)(C)OC(=O)N1CCC1	38362960	QUERMGFVJPRMJL-UHFFFAOYSA-N	157.213	1.627	0	50	ADAA	in-vitro
CNc1ncc(Br)s1	49584902	UMAGIJRKXXQSNN-UHFFFAOYSA-N	193.069	1.947	0	50	ADAA	in-vitro
Cc1cc(N)c2ccncc2n1	66054771	ROGGIDBMGJMKCR-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
CCNC(=O)Cc1cccc(OC)c1	70186768	SOEZMPWNUSHQPI-UHFFFAOYSA-N	193.246	1.374	0	50	ADAA	
Oc1cc2cn[nH]c2cc1F	89197074	XDJJDOKXCSVOFZ-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
FC(F)(F)c1ncc2c(n1)CNC2	95079082	WAXINHRGKZWFCJ-UHFFFAOYSA-N	189.140	1.099	0	50	ADAA	
O=C1CC=NN1c1ccccc1F	100559039	WRWLZHMQBDBDLF-UHFFFAOYSA-N	178.166	1.548	0	50	ADAA	in-vitro
Sc1nnnn1[C@H]1C[C@H]2C=C[C@H]1C2	100917736	BAQPJNDDBZLAMP-ACZMJKKPSA-N	194.263	1.099	0	50	ADAA	
CS[C@H]1CCC[C@H](O)C1	238395573	DFLWDNWYHGCEPB-BQBZGAKWSA-N	146.255	1.653	0	50	ADAA	
O=C(O)[C@H]1CC[C@H](c2nc[nH]n2)CC1	1772716827	AIPJQTFXJYRSEY-LJGSYFOKSA-N	195.222	1.163	0	50	ADAA	
COC(=O)CC(=O)C(C)(C)C	164445	XTXCFTMJPRXBBC-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	
OCc1ccccc1F	164568	QEHXDOJPVIHUDO-UHFFFAOYSA-N	126.130	1.318	0	50	ADAA	in-vitro
CCc1nccnc1CC	409293	GZXXANJCCWGCSV-UHFFFAOYSA-N	136.198	1.601	0	50	ADAA	endogenous,in-man
CCSCCCC(=O)O	1736707	DBNZPPFTPCELJG-UHFFFAOYSA-N	148.227	1.604	0	50	ADAA	in-vitro
Cc1ccc(S(=O)(=O)N(C)C)cc1	4301114	WZKOKGOAHBIPCI-UHFFFAOYSA-N	199.275	1.245	0	50	ADAA	
CCCNC(=O)Cc1cccs1	5591228	FLKSMORHGNGHBO-UHFFFAOYSA-N	183.276	1.817	0	50	ADAA	
O=C(O)c1ccc2c(c1)CCN2	7784524	DZTLKUKANGQSRN-UHFFFAOYSA-N	163.176	1.353	0	50	ADAA	in-vitro
O=c1cc(-c2ccccc2)nc[nH]1	8700022	OATNBMJACLEOTB-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	in-vitro
CCOc1ccc2[nH]ccc(=O)c2c1	8700777	SIECPAIJDHEXAF-UHFFFAOYSA-N	189.214	1.927	0	50	ADAA	in-vitro
O=c1cc[nH]c2ccsc12	11524832	AACVULYSNJAKEQ-UHFFFAOYSA-N	151.190	1.590	0	50	ADAA	in-vitro
C1=CC[C@H](CN2CCNCC2)CC1	19735211	KAICLKLVRUKYRD-NSHDSACASA-N	180.295	1.248	0	50	ADAA	
Cc1ccnc(CC(=O)O)c1	35569936	UAFFMZYXTLDFAS-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	in-vitro
O[C@@H]1CCc2c(Cl)ccnc21	40442720	OXHBZGCVWSXMNS-SSDOTTSWSA-N	169.611	1.715	0	50	ADAA	in-vitro
CC(C)(C)CC1(N)CC1	49584832	XTQGDVSTEZJTLK-UHFFFAOYSA-N	127.231	1.914	0	50	ADAA	in-vitro
CCOC(=O)c1cccc2cn[nH]c12	71260832	AZOFSDWPAJNIAZ-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CCN1CCC([C@@H](C)C(=O)O)CC1	86717656	DQAPFDUHXLFWJH-MRVPVSSYSA-N	185.267	1.439	0	50	ADAA	
COC(=O)C[C@]1(N)CCC[C@H](C)C1	86851382	QGOFLRZQMXYIEA-WPRPVWTQSA-N	185.267	1.457	0	50	ADAA	
COC(=O)c1ccn2nccc2c1	95627187	ABTMMGGHSGNLNY-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)C(=O)CC1=O	101142458	WNYCEAPIXKWMNC-WDSKDSINSA-N	140.182	1.191	0	50	ADAA	
CC(=O)OCC1=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104280805	RXHIDYLJTFGYCD-QSFUFRPTSA-N	190.242	1.928	0	50	ADAA	
CC1(/C=C/C(=O)O)CCOCC1	138994968	HKIOWCXWEADEPM-NSCUHMNNSA-N	170.208	1.444	0	50	ADAA	
COC(=O)c1ccc(SC)c[n+]1C	196698925	LRSZGZUKNXIPAM-UHFFFAOYSA-N	198.267	1.020	0	50	ADAA	
CCNc1nn(C)c(=S)s1	239366866	AGGLOZRONZDNGW-UHFFFAOYSA-N	175.282	1.643	0	50	ADAA	
O=Cc1cc(F)c(C(=O)O)cc1F	257996976	LIBRYAQSVXEDNN-UHFFFAOYSA-N	186.113	1.476	0	50	ADAA	in-vitro
C[C@H]1CCCCN1C1CC(C(=O)O)C1	725377760	YMFUGTITVBAUCP-IDKOKCKLSA-N	197.278	1.724	0	50	ADAA	
NCc1nc2c(o1)CCC(F)(F)C2	1857782912	BTXSYMRAJDRSGZ-UHFFFAOYSA-N	188.177	1.257	0	50	ADAA	
CCOC(=O)[C@H]1O[C@H]1c1ccccc1	120337	GOMAKLPNAAZVCJ-UWVGGRQHSA-N	192.214	1.690	0	50	ADAA	endogenous,in-man
ONc1ccccc1	901466	CKRZKMFTZCFYGB-UHFFFAOYSA-N	109.128	1.488	0	50	ADAA	in-vitro,metabolite
Cc1cc(N(C)C)nc(Cl)n1	1577127	HJIUPFPIEBPYIE-UHFFFAOYSA-N	171.631	1.504	0	50	ADAA	in-vitro
CC=C(C(=O)OCC)C(=O)OCC	1587824	LBBAWVLUOZVYCC-UHFFFAOYSA-N	186.207	1.059	0	50	ADAA	
CCN(CC)C(=O)c1ccc(O)cc1	3640991	WLRVSRJKZYZCJY-UHFFFAOYSA-N	193.246	1.874	0	50	ADAA	in-vitro
O[C@@H]1CCOc2ccccc21	3860965	MGSHXMOLUWTMGP-MRVPVSSYSA-N	150.177	1.503	0	50	ADAA	biogenic,in-vitro
CC(C)n1c(=O)[nH]c2cnccc21	4531732	SWQWCISGBJNYFW-UHFFFAOYSA-N	177.207	1.306	0	50	ADAA	
COC(=O)C(=O)CCc1ccccc1	6745583	DMZGURNRYOUAGC-UHFFFAOYSA-N	192.214	1.361	0	50	ADAA	in-vitro
Cc1c(N)cc2[nH]cnc2c1C	10336111	XVRZYYBUCHIWBF-UHFFFAOYSA-N	161.208	1.762	0	50	ADAA	in-vitro
Cc1ccc2cc(C=O)c(=O)[nH]c2c1	12437174	CYCWXKDJRZUITF-UHFFFAOYSA-N	187.198	1.649	0	50	ADAA	in-vitro
CCCc1nc(C)c(CN)s1	19092645	NIDGNDCNXFGEDU-UHFFFAOYSA-N	170.281	1.863	0	50	ADAA	in-vitro
OCc1cc(C(F)(F)F)ccn1	21985786	YVAZEWPUHFIBPP-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	
COC(=O)[C@@H](N)[C@@H](C)c1ccccc1	34501005	ZJFJLPKBPJMENH-WPRPVWTQSA-N	193.246	1.290	0	50	ADAA	biogenic
Nc1cccnc1C(F)(F)F	38810116	XZKZVCLLDKWOKM-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
Nc1ccc(Cl)c(Cl)n1	71256197	LULBBYYBHKFKBH-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
O=C(O)c1cn2cccc(Cl)c2n1	84360626	QFNSWDDDFOYNCW-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
C[C@@]12CCNC[C@@H]1C2	95707877	ZBMMYZWZFOMHSM-BQBZGAKWSA-N	111.188	1.006	0	50	ADAA	
COC(=O)c1c(F)ccc(N)c1OC	116177515	OXIXBTNLXLNCFX-UHFFFAOYSA-N	199.181	1.203	0	50	ADAA	in-vitro
CC1(C)CNC(=O)c2ccccc2O1	116811751	CZJOWQDUADJYAV-UHFFFAOYSA-N	191.230	1.587	0	50	ADAA	
O=C1c2ccccc2O[C@H]2C[C@@H]12	196809570	DQYKWUOLGDGKNU-APPZFPTMSA-N	160.172	1.650	0	50	ADAA	
CCOC(=O)[C@]1(C)CCCCNC1	247721600	BABZDUHGPRGAFQ-SNVBAGLBSA-N	185.267	1.329	0	50	ADAA	
Cc1nc2ncnn2c(Cl)c1F	1857780694	FBVMXFQCPRQOTE-UHFFFAOYSA-N	186.577	1.225	0	50	ADAA	
CCOC(=O)c1ccoc1	164621	LOFDXZJSDVCYAS-UHFFFAOYSA-N	140.138	1.456	0	50	ADAA	in-man
COc1ccccc1OCCC(=O)O	265141	TXQJIMNDEHCONN-UHFFFAOYSA-N	196.202	1.549	0	50	ADAA	biogenic
O=C(NO)Nc1cccc(Cl)c1	396808	IKYLYRBWLURWDH-UHFFFAOYSA-N	186.598	1.851	0	50	ADAA	
COc1cc(N)c2ncccc2c1	403451	YGGTVPCTAKYCSQ-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
O=C(O)c1cc(F)ccc1F	407107	LBQMIAVIGLLBGW-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	in-vitro
CCCCCCOS(=O)(=O)O	1841381	IDUWTCGPAPTSFB-UHFFFAOYSA-N	182.241	1.386	0	50	ADAA	
COC(=O)CC(=O)c1ccccc1F	2574196	HVFIYFIBZJWQAE-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	
Nc1cccc2c(=O)[nH]ccc12	3871459	SVASVGVAQIVSEZ-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vivo
CNC(=S)c1ccccc1	5132977	VXQROEXTWNTASQ-UHFFFAOYSA-N	151.234	1.582	0	50	ADAA	in-vitro
CCc1nc(SC)ncc1C(=O)O	6857910	UXWIPBNKCTWKSP-UHFFFAOYSA-N	198.247	1.459	0	50	ADAA	
Cc1ccc(N)c2[nH]ncc12	12336535	GYFUDPSPYMFYPX-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
c1ccc2c(c1)CNCCS2	13757904	SUBDEKBXSIKCSA-UHFFFAOYSA-N	165.261	1.882	0	50	ADAA	in-vivo
CN1CCC(CCCO)CC1	15442111	QYRYQOHCDCTGHJ-UHFFFAOYSA-N	157.257	1.101	0	50	ADAA	
C1CCC(CN2CCNCC2)CC1	19513937	LRPGNFROBDUREU-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	
O=Cc1cccnc1N1CCCCC1	19851203	FLDRUPSZWQXUDD-UHFFFAOYSA-N	190.246	1.884	0	50	ADAA	
CCOC(=O)Cc1ccc(CN)cc1	30677754	FMELKQUZTWEFLT-UHFFFAOYSA-N	193.246	1.251	0	50	ADAA	in-vitro
O=c1ccc2cc(F)ccc2[nH]1	33975205	CJVMYPHDEMEFEM-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
C[C@@H](N)c1ncc(F)cc1F	66054734	YIVYDQMDAGDWBF-SCSAIBSYSA-N	158.151	1.380	0	50	ADAA	in-vitro
O=Cc1c(Cl)cnc(F)c1F	91366408	ICVYISQHWWFVEA-UHFFFAOYSA-N	177.537	1.826	0	50	ADAA	in-vitro
COc1cc(N)cc(F)c1F	115277862	GZCZNZZULSBCQG-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
CNC(=O)N[C@@H]1CCCC[C@@H]1C	135847462	LFVKHLRMUDVHKR-JGVFFNPUSA-N	170.256	1.494	0	50	ADAA	
O=C1N[C@H]2[C@H]3c4ccccc4[C@@H]4[C@H]([C@@H]13)[C@H]42	248006885	UFPQTBHQFCNSIC-VXXUGFECSA-N	197.237	1.242	0	50	ADAA	
COC(=O)N1[C@H]2C[C@H]2[C@H]2C=C[C@H]21	254579316	RNMLTQCJZJSPON-CWKFCGSDSA-N	165.192	1.012	0	50	ADAA	
CC[C@H](C)CNCc1cn(C)cn1	308325134	FGTAVTZRJFADGQ-VIFPVBQESA-N	181.283	1.556	0	50	ADAA	
FC1CN(c2ncnc3[nH]ccc23)C1	335111297	OHEZJEVRXZFZDC-UHFFFAOYSA-N	192.197	1.116	0	50	ADAA	
CN[C@@H]1CC[C@H](C)[C@H](C(=O)OC)C1	725358855	MUBNPQGWESJWFX-DJLDLDEBSA-N	185.267	1.184	0	50	ADAA	
C1=C(N2CCOCC2)CCCC1	159833	IIQFBBQJYPGOHJ-UHFFFAOYSA-N	167.252	1.777	0	50	ADAA	in-vitro
O=C1C[C@H](c2ccccc2Cl)CN1	178838	BVCDQJGBLFWXEW-ZETCQYMHSA-N	195.649	1.944	0	50	ADAA	
O=CNc1ccccc1Cl	399324	DGRDTMLQUWBPSM-UHFFFAOYSA-N	155.584	1.908	0	50	ADAA	
CCN(CC)C(=O)CCC(C)=O	1687986	VDRYTURBQHVHLA-UHFFFAOYSA-N	171.240	1.224	0	50	ADAA	
c1cnc2c(c1)CCC2	1846564	KRNSYSYRLQDHDK-UHFFFAOYSA-N	119.167	1.570	0	50	ADAA	in-vitro
COc1ccc(C[C@H](C)NO)cc1	2044324	FRVVGSSZWOOTGV-QMMMGPOBSA-N	181.235	1.605	0	50	ADAA	
COc1ccc2c(C(=O)O)[nH]nc2c1	2513828	NRJPGEXONZLCQP-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
O=C(O)c1cccc2nsnc12	2548454	ZGDGZMOKXTUMEV-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
Cc1cc(F)ccc1C=O	2581178	ADCFIKGEGWFWEA-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
COc1cc(C)ccc1O	3875629	PETRWTHZSKVLRE-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	endogenous,in-man
OCc1cnc(Br)s1	4368824	DWNJWSPPORNJGV-UHFFFAOYSA-N	194.053	1.398	0	50	ADAA	in-vitro
C[C@@H]1CCCCCN1	4801854	LGONGMXQDFYGKU-SSDOTTSWSA-N	113.204	1.539	0	50	ADAA	in-vitro
NCCC(=O)Nc1ccc(F)cc1	8732985	FQNWWWPTOXJNJM-UHFFFAOYSA-N	182.198	1.113	0	50	ADAA	in-vitro
C[C@@H]1Cc2ccccc2N1CC(=O)O	11863666	HRKSSOYXXRCQAM-MRVPVSSYSA-N	191.230	1.522	0	50	ADAA	in-vitro
Nc1cc(Cl)c2cn[nH]c2c1	14983153	CGWACFIMPQAJEH-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	
O=Cc1ccc2cc[nH]c2n1	14984917	WHWVDVTZWYOMOI-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
Cc1cc(C(=O)NC(C)C)ccc1N	19092997	RXNCBCWEWIPAST-UHFFFAOYSA-N	192.262	1.715	0	50	ADAA	in-vitro
C[C@@H](CCC(=O)O)N1CCCCC1	19093341	SVLPDZLNYJZNFR-VIFPVBQESA-N	185.267	1.726	0	50	ADAA	
CC1(C)C[C@H](CO)CCO1	19093387	IHXUJOUBCCPWGV-SSDOTTSWSA-N	144.214	1.184	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)CC(=O)N2	19269461	HRMQSJQDTTZJPC-UHFFFAOYSA-N	175.187	1.384	0	50	ADAA	in-vitro
O=Cc1cnc(C(F)(F)F)nc1	26423814	GAUDQBASERVUGM-UHFFFAOYSA-N	176.097	1.308	0	50	ADAA	in-vitro
CCC[C@@](C)(O)C1CC1	32151577	WEXFBWATVRHNFT-MRVPVSSYSA-N	128.215	1.948	0	50	ADAA	
Nc1ccccc1-c1ncc[nH]1	34612249	OHXHFXHOPMUAAK-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
C[C@@H]1CN[C@@H](c2ccccc2)CN1	38545444	GBEIREVJIUGSDR-MWLCHTKSSA-N	176.263	1.309	0	50	ADAA	
C[C@H]1Oc2c(F)cccc2NC1=O	62520105	SAPYXLJRKMNQGG-RXMQYKEDSA-N	181.166	1.545	0	50	ADAA	
N[C@H]1CCC[C@@H](OC2CCC2)C1	86603365	XQZUYSFOZSBNNY-WCBMZHEXSA-N	169.268	1.825	0	50	ADAA	
O=C1CCOCC[C@H]1C(F)(F)F	95629975	SLHYVUBAHCBCTK-RXMQYKEDSA-N	182.141	1.544	0	50	ADAA	
CC(=O)[C@H]1CCCCC1=O	100011686	OEKATORRSPXJHE-SSDOTTSWSA-N	140.182	1.335	0	50	ADAA	in-vitro
C#C[C@]1(O)C[C@H](C)N[C@H]2CCCC[C@@H]21	100833416	CGXPLMNBJQMOOL-BJDJZHNGSA-N	193.290	1.291	0	50	ADAA	
c1cnc2c(c1)NCC21CCOCC1	118092808	IXQHZIZAYHDVMX-UHFFFAOYSA-N	190.246	1.555	0	50	ADAA	
Fc1ccc(-c2cn[nH]c2)nc1	143676746	HRNYNCLTFZSMQU-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
CCOP(O)OCC	150341003	SULWMEGSVQCTSK-UHFFFAOYSA-N	138.103	1.279	0	50	ADAA	
Fc1cnc(Cl)c2cn[nH]c12	238579828	XJOIOQNTTHZMPQ-UHFFFAOYSA-N	171.562	1.750	0	50	ADAA	
COC(=O)[C@]1(C)O[C@@]12CCCC[C@H]2C	252218854	YMSZXGHASBDVRT-DVVUODLYSA-N	198.262	1.897	0	50	ADAA	
CCOC(=O)[C@@]1(N)CC12CCCCC2	261164358	XXPMLNDCHXDONZ-NSHDSACASA-N	197.278	1.601	0	50	ADAA	
N[C@@H]1CC[C@H](C(=O)O)c2ccccc21	1535322209	QWAWNXYCFINNQQ-VHSXEESVSA-N	191.230	1.648	0	50	ADAA	
COc1ccc(C(=O)NC(C)C)cc1	29528	BDSTYGAKARCHAY-UHFFFAOYSA-N	193.246	1.833	0	50	ADAA	biogenic
C[C@@H](O)CNC(=O)Nc1ccccc1	395359	XEAXHIGGZMUNSO-MRVPVSSYSA-N	194.234	1.189	0	50	ADAA	
CC(=O)CN1CCCCC1	1646652	WAPBWMNFSOOTGB-UHFFFAOYSA-N	141.214	1.061	0	50	ADAA	in-vitro
CCCCCCO	1699882	ZSIAUFGUXNUGDI-UHFFFAOYSA-N	102.177	1.559	0	50	ADAA	endogenous,in-man
O=Cc1ccc(O)c2ncccc12	1711209	LIADJWREMDHKHQ-UHFFFAOYSA-N	173.171	1.753	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1C	2140939	MYLBIQHZWFWSMH-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	biogenic,in-vitro
Fc1ncc(Br)c(F)n1	4198791	UPACQRCORIQBTF-UHFFFAOYSA-N	194.966	1.517	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(-n2cncn2)cc1	4206138	LWCNLFHKRQJWOW-QMMMGPOBSA-N	188.234	1.287	0	50	ADAA	in-vitro
CC1=CC[C@H](C(=O)O)[C@H](C(=O)O)C1	4728952	YZPUIHVHPSUCHD-NKWVEPMBSA-N	184.191	1.128	0	50	ADAA	in-vitro
Cc1n[nH]c2c1C(=O)CCC2	6663580	VROXGINCMQLXRS-UHFFFAOYSA-N	150.181	1.237	0	50	ADAA	in-vitro
Cc1ccc([C@@H]2CNCCO2)cc1	8318650	XGHVNCBSWLLQCP-NSHDSACASA-N	177.247	1.656	0	50	ADAA	in-vitro
CCCCc1c(C)nc(N)[nH]c1=O	8648785	VYCNDBQWMCGZAA-UHFFFAOYSA-N	181.239	1.003	0	50	ADAA	in-vitro
NCCOCC1CCCC1	19735441	PUVOKVOMUFLVKJ-UHFFFAOYSA-N	143.230	1.152	0	50	ADAA	in-vitro
CN1C(=O)OCc2ccccc21	34514257	ZDFAWZFNQFIYGD-UHFFFAOYSA-N	163.176	1.773	0	50	ADAA	
OCc1cccc2ccncc12	36533201	UDNDYRZGZAWJHB-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
Cc1cccn2c(C=O)cnc12	39038320	GTAVWEGVUJEFQI-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
Cn1nccc1-c1ccc(N)cc1	44154451	MWLQEHGVMZEGAQ-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	
O=C(O)c1c[nH]c2ncc(F)cc12	44700113	QPXLPJIMEKHJJA-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
O=Cc1cc(O)cc(F)c1	58824993	ZPFKVITWFGSOHH-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
O=C(O)C1(c2ccc(O)cc2)CC1	71863815	NYMJUDIMUFFNEJ-UHFFFAOYSA-N	178.187	1.508	0	50	ADAA	in-vitro
O=C(O)C1CC2(CC2)C1	78885426	CVBIZOAMGIAMEP-UHFFFAOYSA-N	126.155	1.261	0	50	ADAA	in-vitro
N[C@@H]1CCCN(Cc2ccccc2)C1	95082141	HARWNWOLWMTQCC-GFCCVEGCSA-N	190.290	1.610	0	50	ADAA	in-vitro
c1cc([C@@H]2CCCCN2)on1	107218824	RFUPYFLCTYOWQZ-ZETCQYMHSA-N	152.197	1.489	0	50	ADAA	in-vitro
C#CC1CCC(C(=O)OC)CC1	114706019	YSLFRGJPOUEGCG-UHFFFAOYSA-N	166.220	1.599	0	50	ADAA	
O=Cc1cc2[nH]c(C(=O)O)cc2o1	139678541	MUUALXCXEPLFJX-UHFFFAOYSA-N	179.131	1.272	0	50	ADAA	
Cc1cc(N)c(C(=O)O)cc1Cl	147483766	HFCGZOJQHOXABV-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	
COC(=O)c1c(C(C)C)n[nH]c1C	196734158	RGWSCPIZOATVLA-UHFFFAOYSA-N	182.223	1.628	0	50	ADAA	
O=C(O)c1ccc2c(c1)C(=O)CCN2	197473185	DAKKTPIYPHYJQZ-UHFFFAOYSA-N	191.186	1.383	0	50	ADAA	in-vitro
OCc1cccnc1C(F)F	212065716	DLUINARBBWEZES-UHFFFAOYSA-N	159.135	1.512	0	50	ADAA	
COc1ccc(C=CC(=O)O)cc1O	1857775434	QURCVMIEKCOAJU-UHFFFAOYSA-N	194.186	1.499	0	50	ADAA	
CNC(=S)Nc1ccc(F)cc1	72259	CSWBIXLHZJCSSG-UHFFFAOYSA-N	184.239	1.742	0	50	ADAA	
COc1cccc(OCC(=O)O)c1	151411	AHDPQRIYMMZJTF-UHFFFAOYSA-N	182.175	1.159	0	50	ADAA	in-vitro
OCc1ccc(-n2cccn2)cc1	158884	MMGMLIHSHFKRDK-UHFFFAOYSA-N	174.203	1.365	0	50	ADAA	in-vitro
CC(=O)c1nc2ccccc2[nH]1	260175	UYFMRVDIXXOWLR-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CC1(C)[C@@H]2CC(=O)[C@@](C)(O)[C@H]1C2	391091	VZRRCQOUNSHSGB-BYULHYEWSA-N	168.236	1.373	0	50	ADAA	in-vitro
CNC(=O)Nc1ccc(O)cc1	1601880	FREZYOGUJGWALW-UHFFFAOYSA-N	166.180	1.144	0	50	ADAA	
O=C(Nc1ccc(F)cc1)N1CC1	2166111	BCGJNVMSWOITSZ-UHFFFAOYSA-N	180.182	1.673	0	50	ADAA	
O=C(O)[C@@H]1CCc2ccc(O)cc2C1	12649912	DCMQTTORXXHHBL-MRVPVSSYSA-N	192.214	1.582	0	50	ADAA	in-vitro
CCOc1ocnc1C	22010190	FWPDSAJKWKRRJD-UHFFFAOYSA-N	127.143	1.382	0	50	ADAA	in-vitro
CC(=O)c1cc(C)ccc1N	39069635	GKLCEWGCNFPALN-UHFFFAOYSA-N	149.193	1.780	0	50	ADAA	in-vitro
CC(C)c1ccc([C@@H](O)C(=O)O)cc1	40734040	QGBGSPANMHQOAV-SNVBAGLBSA-N	194.230	1.928	0	50	ADAA	
C/C=C\CC	54962116	QMMOXUPEWRXHJS-HYXAFXHYSA-N	70.135	1.973	0	50	ADAA	
CC[C@@H](N)c1cn2ccccc2n1	64038065	DSFAHIHQWKUINJ-MRVPVSSYSA-N	175.235	1.744	0	50	ADAA	
Cc1ccc(C2(N)COC2)cc1	67802764	CKIMRKFUSZITAC-UHFFFAOYSA-N	163.220	1.179	0	50	ADAA	in-vitro
CC(=O)[C@H](N)c1ccc(F)cc1	95705000	ALYWXRHUYNWZDI-VIFPVBQESA-N	167.183	1.415	0	50	ADAA	in-vitro
C[C@H](OCc1ccc(F)cc1)C(=O)O	116453823	QREUQTVFOZOMOW-ZETCQYMHSA-N	198.193	1.815	0	50	ADAA	
CCC(=O)O[C@@H]1C[C@@H](C)N(C)C[C@H]1C	249690719	KNMVFWWXROFBOR-OPRDCNLKSA-N	199.294	1.668	0	50	ADAA	
CC[C@H](C)[C@@](C)(N)CC(=O)OC	307971083	XTTPHCVMVZPBPS-CBAPKCEASA-N	173.256	1.313	0	50	ADAA	
Fc1cnccc1CN1CCOCC1	334578668	YNNGZPDIXSLYIZ-UHFFFAOYSA-N	196.225	1.053	0	50	ADAA	
CC(C)(C)[C@H](N)[C@@]1(O)CCSC1	958528269	LVSORKCQGZHLFB-IONNQARKSA-N	189.324	1.228	0	50	ADAA	
CN(C)CC/C(Cl)=C/C(=O)O	1775955834	JGYCKEUXNXMRNF-WAYWQWQTSA-N	177.631	1.145	0	50	ADAA	
COc1ccc(NC(C)=O)cc1C	226141	MPBJOBHAURZVBO-UHFFFAOYSA-N	179.219	1.962	0	50	ADAA	
COc1ccccc1C[C@H](C)N	1587881	VBAHFEPKESUPDE-QMMMGPOBSA-N	165.236	1.585	0	50	ADAA	in-vivo
O=S(=O)(O)c1ccc(S)cc1	1715697	ULBNVDPBWRTOPN-UHFFFAOYSA-N	190.245	1.222	0	50	ADAA	in-vitro
Cc1ccc(C(=O)CO)cc1	1767949	BFOWHGYYZRTDOV-UHFFFAOYSA-N	150.177	1.170	0	50	ADAA	in-vitro
Nc1cccc(CCC(=O)O)c1	2530711	SBHFVSXLYOBZKD-UHFFFAOYSA-N	165.192	1.286	0	50	ADAA	in-vitro
Cc1cccc(C[C@H]2CCCN2)n1	3732478	GXTNPAAJTSQMEF-SNVBAGLBSA-N	176.263	1.685	0	50	ADAA	in-vitro
Cc1ccc2c(c1N)NCCC2	4038231	NXIPDLJDMOVORS-UHFFFAOYSA-N	162.236	1.935	0	50	ADAA	
CC(C)(C(=O)O)N1CCCCC1	11798909	HGQPYEFYBJOTTF-UHFFFAOYSA-N	171.240	1.336	0	50	ADAA	biogenic,in-vitro
CN1CCc2cc(C(=O)O)ccc21	12370600	GRSSYQXLYOLWFY-UHFFFAOYSA-N	177.203	1.377	0	50	ADAA	in-vitro
CN1CCC(NC(=O)C(C)(C)C)CC1	12381303	DODSNTBYYJVFRD-UHFFFAOYSA-N	198.310	1.243	0	50	ADAA	
CCn1cc(Br)cn1	16124257	IPMSARLBJARXSC-UHFFFAOYSA-N	175.029	1.666	0	50	ADAA	in-vitro
NNCc1ccc(F)cc1Cl	21965599	MYNJXMGVVBFZHF-UHFFFAOYSA-N	174.606	1.442	0	50	ADAA	
Nc1ccc(F)cc1N1CCOCC1	35567323	FCRCCLABFZZQGN-UHFFFAOYSA-N	196.225	1.245	0	50	ADAA	in-vitro
CC[C@@H](N)C(=O)OCc1ccccc1	37245988	CDENZIFHXOBSOW-SNVBAGLBSA-N	193.246	1.467	0	50	ADAA	
NCc1n[nH]c(-c2ccc(F)cc2)n1	57218726	KUSAGHHPLAXERW-UHFFFAOYSA-N	192.197	1.070	0	50	ADAA	in-vitro
CC(=O)NCCc1ccc(F)cc1	59014044	XKUJDSNHWLWHLH-UHFFFAOYSA-N	181.210	1.504	0	50	ADAA	
CCOC(=O)C[C@@H]1CCN[C@@H](C)C1	73657621	TUNOZOLGUBFDSM-DTWKUNHWSA-N	185.267	1.328	0	50	ADAA	
COC[C@H]1Cc2ccccc2N1	78676043	GIIBKRPIJJHYOU-SECBINFHSA-N	163.220	1.670	0	50	ADAA	in-vitro
Nc1c(O)ccnc1Cl	88189554	FQBORLQWPRDZBG-UHFFFAOYSA-N	144.561	1.023	0	50	ADAA	
C[C@H]1NCCC[C@@]1(O)c1ccccc1	96026919	XSVDDNHOLNHOML-PWSUYJOCSA-N	191.274	1.646	0	50	ADAA	
Fc1c[nH]c2ncc(Cl)nc12	206022475	MOFRYIYEWUUXKL-UHFFFAOYSA-N	171.562	1.750	0	50	ADAA	
Cn1cc(C(=O)O)c(C2CCC2)n1	212859324	NXTZUDXEWDJFJK-UHFFFAOYSA-N	180.207	1.386	0	50	ADAA	
O=C1[C@@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	216445074	SWXFJKCEUFAWEZ-LTUMISQWSA-N	148.205	1.477	0	50	ADAA	
O[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	216557156	HRWRJUVJOLBMST-OEZYJKACSA-N	150.221	1.579	0	50	ADAA	
C[C@@H]1CCCN([C@@H]2C[C@@H](C)OC2=O)C1	229710789	QJXFTROFYOAUJY-OPRDCNLKSA-N	197.278	1.422	0	50	ADAA	
O=C1O[C@H]2C=C[C@H]3[C@@H]4C=C[C@H]2[C@H]1[C@H]43	247799567	FEHBYJSAIZZLHM-NHETZVSYSA-N	174.199	1.146	0	50	ADAA	
Cc1n[nH]c2c(CO)cccc12	261506889	CCEPUFWUPQMKHX-UHFFFAOYSA-N	162.192	1.364	0	50	ADAA	
C=CC(=O)Nc1ccc2c(c1)COC2	300885290	AFPUNFDXQMEIJB-UHFFFAOYSA-N	189.214	1.841	0	50	ADAA	
CCc1ccc(O[C@@H]2CCNC2)nc1	536952025	BDMAMCNZOXAJEJ-SNVBAGLBSA-N	192.262	1.385	0	50	ADAA	in-vitro
C[C@H]1NCC[C@H]1OCC1CC1	601012359	BHTXLMFWGYLXEZ-VXNVDRBHSA-N	155.241	1.163	0	50	ADAA	
COC(=O)C1(N)CC(CC(C)(C)C)C1	1857783406	LZWOERKGBOPJSR-UHFFFAOYSA-N	199.294	1.703	0	50	ADAA	
Cn1cnnc1-c1cccc(N)c1	129595	YSSZZGGTNQQAPU-UHFFFAOYSA-N	174.207	1.064	0	50	ADAA	in-vitro
COC(=O)c1cccs1	153666	PGBFYLVIMDQYMS-UHFFFAOYSA-N	142.179	1.535	0	50	ADAA	endogenous,in-man
Cc1cc2oc(=O)cc(C)c2cc1N	194523	LVQSDRMNBNQREC-UHFFFAOYSA-N	189.214	1.992	0	50	ADAA	in-vitro
O=C(O)C1(O)CCCCCC1	394798	IVOHSGDSPNQSDJ-UHFFFAOYSA-N	158.197	1.156	0	50	ADAA	
CCOC(=O)c1cc(C)ccc1O	396068	ZGYXABNSOOACGL-UHFFFAOYSA-N	180.203	1.877	0	50	ADAA	
CC(=O)N1c2ccccc2C(=O)[C@@H]1C	477998	GQZGEZWAAFIGLK-ZETCQYMHSA-N	189.214	1.624	0	50	ADAA	
CC(C)C(NS(C)(=O)=O)C(C)C	1099409	NASJJNYMVXVADO-UHFFFAOYSA-N	193.312	1.216	0	50	ADAA	
Nc1nc(Cl)nc2ccccc12	1674118	YPNGRZOYTLZRBD-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(C(=O)O)c1	1682083	OPWLKVOLSUNGEI-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCc2ccccc2N1	2527451	OSJVTYVKQNOXPP-VIFPVBQESA-N	177.203	1.498	0	50	ADAA	in-vitro
O=C1Cc2c(F)cc(F)cc2N1	2572577	RVFYSTJIJULFHI-UHFFFAOYSA-N	169.130	1.459	0	50	ADAA	in-vitro
Oc1cccc2[nH]ncc12	4204272	MPFDHICUUKUXLG-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
Nc1c(Cl)c(F)[nH]c(=O)c1Cl	5116777	JPMASQTVFRLSAV-UHFFFAOYSA-N	196.996	1.403	0	50	ADAA	in-vitro
C[C@H](Oc1ccccc1F)C(=O)O	6678532	MMWXPDDADHYFFS-LURJTMIESA-N	184.166	1.678	0	50	ADAA	in-vitro
C[C@@H]1NC(C)(C)[C@@H](C)NC1(C)C	22239181	YQEWJOZJNGZCIT-OCAPTIKFSA-N	170.300	1.513	0	50	ADAA	
COc1cc2cc(C(=O)O)[nH]c2cn1	30678217	FDTMPCXUIHRSEB-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
Clc1ncnc2cnccc12	35269982	UKTHPAHJCQLABU-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
OCc1ccc2c(c1)OC(F)(F)O2	36533696	PJPDSEYHEHGLOH-UHFFFAOYSA-N	188.129	1.500	0	50	ADAA	in-vitro
O=C(O)c1cccc2ccnn12	39058269	JKCBBZQNDFGAKL-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
COc1ccc2c(C=O)c[nH]c2n1	44712840	NBQVQGUZQTWSBV-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	in-vitro
O=C(O)c1ccc2[nH]ccc(=O)c2c1	47912994	IBJRJBUQIZOQRK-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
COC1=NC(C)(C)[C@]2(C)C[C@@H]12	101043259	JBQJVUWQGQISQJ-IMTBSYHQSA-N	153.225	1.850	0	50	ADAA	
Cc1cn2nc(Cl)c(C)cc2n1	113914400	WSONZKOMDBOXTR-UHFFFAOYSA-N	181.626	2.000	0	50	ADAA	
CCC(=O)c1ccc(OC)cn1	156684321	JRLHWZAIPCZJKU-UHFFFAOYSA-N	165.192	1.683	0	50	ADAA	in-vitro
COCCN1CCC(=O)[C@@H]2CCC[C@H]21	216060421	IUOLYOXUZNUQQK-NXEZZACHSA-N	197.278	1.076	0	50	ADAA	
O[C@H]1C[C@@H]2C[C@@H]2C[C@@H]2C[C@H]12	216420137	AWJFVRNBKGISEO-DMAGGPPCSA-N	138.210	1.413	0	50	ADAA	
O=C1C[C@H](Cc2ccc(F)cc2)N1	218915200	PCKRXWIGJCXBHH-VIFPVBQESA-N	179.194	1.257	0	50	ADAA	
Nc1ccc(C=O)c(C(F)(F)F)n1	238583878	NFOJQBQKVYOFDH-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
NCc1cc(-c2cn[nH]c2)cs1	238618037	PCMNLKLRQPSVLL-UHFFFAOYSA-N	179.248	1.597	0	50	ADAA	
C[C@H]1CCCCN1C[C@H]1CCNC1	248098388	YYLITIYWIMAUSJ-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	
NCC1(c2cccc(C(=O)O)c2)CC1	259273612	BJJANTYXJKBHLP-UHFFFAOYSA-N	191.230	1.375	0	50	ADAA	
CN(C)CCN(C)[C@H]1C[C@H]2CC[C@H]1C2	299872748	CXRPUZUAWNUUBV-SRVKXCTJSA-N	196.338	1.668	0	50	ADAA	
CC1CCN([C@H]2CCN[C@H]2C)CC1	306780198	BEXNHPKYESUXKG-QWRGUYRKSA-N	182.311	1.469	0	50	ADAA	
CCO/C=C(\CC)C(=O)OC	536959758	SXFBUTJSMNKGRM-VOTSOKGWSA-N	158.197	1.490	0	50	ADAA	
CC[C@H](NC1(C(N)=O)CC1)[C@H]1C[C@@H]1C	635527916	NBRDDWYFZXRLDJ-CIUDSAMLSA-N	196.294	1.029	0	50	ADAA	
CC[C@@]1(C)O[C@@]1(CC)C(=O)OC	669383728	KJQLSMIBSLSHOA-BDAKNGLRSA-N	172.224	1.507	0	50	ADAA	
CC(=O)[C@H]1COc2ccc(N)cc2C1	675063836	PTGRNPNWBNBGIT-SECBINFHSA-N	191.230	1.409	0	50	ADAA	
Cn1c(=O)cc(C=O)c2ccccc21	1235083	HMNIMRLJXGFNQG-UHFFFAOYSA-N	187.198	1.351	0	50	ADAA	in-vitro
COc1ccc(CCO)c(OC)c1	1674459	JTSXVCOZAMRSNY-UHFFFAOYSA-N	182.219	1.239	0	50	ADAA	
C[C@@H](N)COc1ccccc1	2008775	IKYFHRVPKIFGMH-MRVPVSSYSA-N	151.209	1.413	0	50	ADAA	in-vitro
NC(=O)c1cc(F)ccc1Cl	2382122	UKUUZRYASPJJOI-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CNCCO2)cc1	2513060	MPFUBIGEMDOEIW-JTQLQIEISA-N	181.210	1.487	0	50	ADAA	in-vitro
CCOC(=O)c1cn2ccsc2n1	2549451	PIURXAHSTOGOSU-UHFFFAOYSA-N	196.231	1.573	0	50	ADAA	in-vitro
CSc1nc(C)cc(C)n1	2568429	LMTOWNMJYBIWTI-UHFFFAOYSA-N	154.238	1.815	0	50	ADAA	in-vitro
CN(N=O)c1nc2ccccc2n1C	3876511	XJKOAWZNCDGQAO-UHFFFAOYSA-N	190.206	1.691	0	50	ADAA	
CC1(C)C[C@H](O)C[C@](C)(CN)C1	5190925	YFEAYNIMJBHJCM-WPRPVWTQSA-N	171.284	1.522	0	50	ADAA	
C[C@@H]1CCCO1	5226869	JWUJQDFVADABEY-RXMQYKEDSA-N	86.134	1.185	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H](C)C(=O)O)n1	8569599	VLJUREBBXZBMFQ-ZETCQYMHSA-N	168.196	1.146	0	50	ADAA	in-vitro
Cc1cnc(N)c(Br)c1	19596906	NDPKXEWDWTZBDG-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CCC[C@H]1COC(=O)C1	34596195	NVTUTJMZAZZKAZ-ZCFIWIBFSA-N	128.171	1.350	0	50	ADAA	in-vitro
CC(C)(C)n1cc(N)cn1	35728323	JPUFJDDEDJUDHE-UHFFFAOYSA-N	139.202	1.220	0	50	ADAA	in-vitro
CN1CCCC[C@@H]1[C@@H]1CCCN1	39706079	CWVPIGAZJLHCQZ-VHSXEESVSA-N	168.284	1.223	0	50	ADAA	in-vitro
COc1cccc(CCC(=O)O)n1	78676139	SOKYGEMGIBOLIQ-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
CCC(=O)c1cc(OC)ccn1	203240246	MFNVRADVCCPJSH-UHFFFAOYSA-N	165.192	1.683	0	50	ADAA	
COC(=O)[C@@]1(C)CCC[C@@H](N)C1	214005898	PYMSRNPVZDVUOZ-APPZFPTMSA-N	171.240	1.067	0	50	ADAA	
CC(F)(F)C1(CO)CCOCC1	214232790	YIMCEQSLFGFHDZ-UHFFFAOYSA-N	180.194	1.431	0	50	ADAA	
O=C1O[C@H]2C=C[C@H]3[C@H]4C=C[C@H]2[C@H]1[C@@H]34	247799569	FEHBYJSAIZZLHM-VYMHUAPZSA-N	174.199	1.146	0	50	ADAA	
O=C(O)c1cc(C(F)F)ncn1	409436718	XPDKKYRVGVTLKM-UHFFFAOYSA-N	174.106	1.112	0	50	ADAA	
C1C[C@@H]2CNC[C@@H]2[C@H](N2CCCC2)C1	601014834	YREKLBLLFZUGDS-GRYCIOLGSA-N	194.322	1.470	0	50	ADAA	
CC(C)[C@@H](N)[C@]1(O)CCC[C@@H](C)C1	958527639	CJKUHRDYKRVJNE-MXWKQRLJSA-N	185.311	1.911	0	50	ADAA	
CC(C)(O)[C@@H](N)c1ccsc1	958528156	KCWMYOGHOOEBQS-ZETCQYMHSA-N	171.265	1.519	0	50	ADAA	
C[C@@H]1OC2(C(=O)O)CCC1CC2	1857783098	PMRWDDNDAWLBNW-PTNSZRNDSA-N	170.208	1.419	0	50	ADAA	
OC12CCCC(CCC1)O2	335191	XDDNOHRKYPLTNW-UHFFFAOYSA-N	142.198	1.428	0	50	ADAA	
CC(C)OC(=O)c1ccc(O)cc1	397766	CMHMMKSPYOOVGI-UHFFFAOYSA-N	180.203	1.957	0	50	ADAA	biogenic,in-vitro
CCCCOC[C@H]1CCCO1	3070160	PGZISVXTYZWYPK-SECBINFHSA-N	158.241	1.982	0	50	ADAA	
COc1ccc(C(C)(C)CN)cc1	3163213	NKNFEEWRNMJABJ-UHFFFAOYSA-N	179.263	1.932	0	50	ADAA	in-vitro
CC[C@@H](O)CN(CC)CC	6224775	MYEXJQKKWOPGGE-MRVPVSSYSA-N	145.246	1.099	0	50	ADAA	
COC(=O)c1cnc2cc[nH]c2c1	14401101	JZFTWMGTLMPFEL-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
Cc1cc(F)c(C(=O)O)cc1F	19616048	PWWMQUUDAAWEBK-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
Nc1cc(Cl)ccn1	19735878	RQMWVVBHJMUJNZ-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
O=Cc1cccc(-n2ccnc2)c1	20357529	CGTQCZGDVDTRDI-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
Cc1ccnc(CCC(=O)O)c1	26460056	DXDRDHSTHCAHPG-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	
Cc1cnc2ccccc2[n+]1[O-]	32188398	KMMAYSLYWWTEKF-UHFFFAOYSA-N	160.176	1.177	0	50	ADAA	
Clc1ncnc2occc12	35269729	RXNNSCCBHMRHIX-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)Nc1ccnnc1	38672501	ADOLUQJHKOJULD-UHFFFAOYSA-N	195.222	1.824	0	50	ADAA	in-vitro
CN(C)C(=O)C(C)(C)Br	39234721	CNUHUXQSZVLAGL-UHFFFAOYSA-N	194.072	1.248	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)nc2[nH]ccc12	44185183	WNHYMQCWBLAACO-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CC(=O)C[C@@]1(C)C[C@@H](C)C(=O)O1	45027636	RAXRMYHHFHRYRG-HZGVNTEJSA-N	170.208	1.307	0	50	ADAA	
C[C@@H]1CCCNC[C@@H]1C	80264402	BHFDQNIUOIAOMM-SFYZADRCSA-N	127.231	1.642	0	50	ADAA	
Nc1cnc2cc(O)ccc2c1	91692925	BVKSFMYHFUNMLM-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	in-vitro
O=C(O)C12C[C@@H]3CC(C[C@H](C3)C1)O2	114892699	SDGBFSSBRFDOKB-KEMUHUQJSA-N	182.219	1.419	0	50	ADAA	
CC(C)[C@@H]1CNC(=O)[C@H]1C	143694937	LCKHPPVHKXVSQY-BQBZGAKWSA-N	141.214	1.025	0	50	ADAA	
C[C@]1([C@@H]2CCOC2)C[C@@H]1C(=O)O	229663326	BTEZBAOBYIDKPE-ZXFLCMHBSA-N	170.208	1.134	0	50	ADAA	
O=C(c1ccccc1O)C(F)F	238727234	CGAGOYSHMRMQEM-UHFFFAOYSA-N	172.130	1.840	0	50	ADAA	
O=C(O)c1cc(C2CCOCC2)on1	256053875	TZGYCQCUICESQH-UHFFFAOYSA-N	197.190	1.267	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCCSC1	306680967	MOLCMXAOCNJBQH-QMMMGPOBSA-N	185.292	1.432	0	50	ADAA	
COC(=O)[C@@H]1C[N@@]1C1CCCCC1	1857525976	WJRLJFQKMXKRNE-ONGXEEELSA-N	183.251	1.176	0	50	ADAA	
CCCc1cc(C(=O)O)[nH]n1	39600	QYPSYPPSHXDFLV-UHFFFAOYSA-N	154.169	1.060	0	50	ADAA	in-vivo
CSc1cccc(NC(N)=O)c1	97932	CPMWTHYDRMILTO-UHFFFAOYSA-N	182.248	1.899	0	50	ADAA	in-vitro
C[C@H](Oc1ccccc1)C(=O)O	265135	SXERGJJQSKIUIC-ZETCQYMHSA-N	166.176	1.539	0	50	ADAA	in-vitro
CC1=N[N+](C)=C(C)C1(C)C	270806	MMGXOVWQEHLELH-UHFFFAOYSA-N	139.222	1.505	0	50	ADAA	
Oc1c(F)c(F)c(O)c(F)c1F	388051	ZSDAMBJDFDRLSS-UHFFFAOYSA-N	182.072	1.654	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](C)CC1=O	404403	FFVHHWOJYFCNJP-HTQZYQBOSA-N	184.235	1.555	0	50	ADAA	
Cn1c(=O)oc2ccccc21	407636	QRMRRLXXFHXMBC-UHFFFAOYSA-N	149.149	1.132	0	50	ADAA	biogenic,in-vitro
CNC(=O)Nc1cccc(C(=O)O)c1	1739357	OZMAIYZLSWWAGU-UHFFFAOYSA-N	194.190	1.136	0	50	ADAA	in-vitro
C1=CCC=CC1	2011429	UVJHQYIOXKWHFD-UHFFFAOYSA-N	80.130	1.893	0	50	ADAA	in-vitro
CC(C)CCN1CCC(C(N)=O)CC1	2160104	YCTSBMOHEVMKLG-UHFFFAOYSA-N	198.310	1.230	0	50	ADAA	
Nc1ncnc2sccc12	2243965	DYTQGJLVGDSCLF-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)Cc1ccsc1	2385905	AZWUDBISUBOQFK-SSDOTTSWSA-N	185.248	1.093	0	50	ADAA	
COc1c(O)ccc(O)c1C	2541801	WLZCXHMBJHCRFH-UHFFFAOYSA-N	154.165	1.415	0	50	ADAA	
N[C@H](C(=O)O)c1ccc(F)cc1F	2560146	COIWYFIMAXMSKX-ZETCQYMHSA-N	187.145	1.049	0	50	ADAA	in-vivo
CC(=O)Nc1ccc(F)cc1C(=O)O	2571497	QNHDURZULPJHIT-UHFFFAOYSA-N	197.165	1.482	0	50	ADAA	
NC[C@H](O)c1cccc(Cl)c1	2572500	STJIXOUDTUPEEL-QMMMGPOBSA-N	171.627	1.332	0	50	ADAA	biogenic,in-vitro
Nc1cc(-c2ccco2)no1	3399145	MKXZGFIJQYOAAA-UHFFFAOYSA-N	150.137	1.517	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OCC(=O)N2	4698051	XFJYLKINYUFREU-UHFFFAOYSA-N	163.176	1.326	0	50	ADAA	in-vitro
Cc1cc(CO)cc(C)n1	5330589	DLDGHMPQNVTNRC-UHFFFAOYSA-N	137.182	1.191	0	50	ADAA	in-vitro
O=C(O)c1c[nH]nc1-c1ccccc1	6694708	LGTJKUYVFSBOMC-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
CCCN(CCC)CC(=O)O	11798240	KSRBEBKFXYLKHC-UHFFFAOYSA-N	159.229	1.193	0	50	ADAA	
Cc1ccc2c(c1)[C@H](O)CC2	13683723	ATIMDIDJGWMTDD-SNVBAGLBSA-N	148.205	1.975	0	50	ADAA	in-vitro
CCOc1cccc(OCCNC)c1	19094250	DAGCKUWREJSPTH-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
COC(=O)CNc1ccc(Cl)cc1	20051259	HUPQJKATNYSUHO-UHFFFAOYSA-N	199.637	1.925	0	50	ADAA	in-vitro
COc1cc(N)c(F)c(OC)c1	34529983	ZHUWTVUANDGPRC-UHFFFAOYSA-N	171.171	1.425	0	50	ADAA	
NCC1CN(Cc2ccccc2)C1	42784291	UMJRHEQDUBTCKT-UHFFFAOYSA-N	176.263	1.077	0	50	ADAA	in-vitro
CO[C@@H]1C[C@H](O)C=C1Br	43763159	LWLJDLSBFKNDPC-INEUFUBQSA-N	193.040	1.045	0	50	ADAA	
O=C(O)Cc1ccc2cnccc2c1	44375034	QBBKZWYMVFEWSI-UHFFFAOYSA-N	187.198	1.862	0	50	ADAA	in-vitro
CCCC1(CO)CCNCC1	49584935	PZIVEJUFTRGEJQ-UHFFFAOYSA-N	157.257	1.149	0	50	ADAA	in-vitro
O=Cc1cnc(Cl)nc1Cl	66327932	MTIXQNKVUJSOQH-UHFFFAOYSA-N	176.990	1.596	0	50	ADAA	
Cc1cc(F)c(N)c(F)c1	82046466	GKJBNEFMCNLWEN-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
CC(=O)c1c[nH]c(C)c1	82835742	UKDXBSFUVVIDFR-UHFFFAOYSA-N	123.155	1.526	0	50	ADAA	
CC1=CC[C@@]2(CO)CO[C@H](C)[C@H]1C2	109364681	SQPNHVABJLLNRG-OUAUKWLOSA-N	182.263	1.740	0	50	ADAA	
CCOC(=S)S[C@@H](C)C(=O)O	113434259	LWNPIVOFJQQAMH-BYPYZUCNSA-N	194.277	1.514	0	50	ADAA	
CC1(C)CC(CO)CC(C)(C)O1	118346502	CRUHQSBSNGCXBO-UHFFFAOYSA-N	172.268	1.963	0	50	ADAA	
Nc1cccc(C(F)F)n1	211794520	YAVWHAMGXOMEMK-UHFFFAOYSA-N	144.124	1.601	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2CCC[C@@H]21	238633073	NBQCQUSYFDWNAG-DSYKOEDSSA-N	140.182	1.507	0	50	ADAA	
C[C@@H]1C[C@H](O)CN1c1ncccc1F	306758630	ULNHDKVYABHCEJ-SFYZADRCSA-N	196.225	1.180	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C	952875974	YAXJVXDKGRGDDC-KCJUWKMLSA-N	197.278	1.492	0	50	ADAA	
OCC1(C(F)(F)F)CC(F)C1	1875341531	WTCNCYNNJYPTFX-UHFFFAOYSA-N	172.121	1.659	0	50	ADAA	
Cc1cc(C)n(C[C@H](C)C(=O)O)n1	377152	JQGMPUXUJVGEAE-LURJTMIESA-N	182.223	1.221	0	50	ADAA	in-vitro
O=C1CCCN1c1ccc(F)cc1	1399918	SZZJBOHBVUOQFP-UHFFFAOYSA-N	179.194	1.953	0	50	ADAA	
Cc1noc2c1C(=O)CCC2	1622619	NHAMNKMCXOKTLD-UHFFFAOYSA-N	151.165	1.502	0	50	ADAA	in-vitro
CCOc1ccc(C)cc1N	1669699	GYFZMCLUPHXUDV-UHFFFAOYSA-N	151.209	1.976	0	50	ADAA	
CCC[C@H](O)C(F)(F)Cl	1675529	IMEPYNYFNDKITM-BYPYZUCNSA-N	158.575	1.979	0	50	ADAA	
C1CC[C@H]2CNCC[C@@H]2C1	1676196	NENLYAQPNATJSU-IUCAKERBSA-N	139.242	1.786	0	50	ADAA	in-vitro
CC(=O)c1cccc(C)c1O	1678783	GUGXENROMIJRPN-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	in-vitro
NCCc1cc(F)cc(F)c1	2380368	WRPAZHKOVLYSCH-UHFFFAOYSA-N	157.163	1.466	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)C(=O)O)cc1	3127682	COJGVNSLWDCUHP-UHFFFAOYSA-N	179.175	1.018	0	50	ADAA	in-vitro
CO[C@@H]1CCC=CO1	3861322	XCYWUZHUTJDTGS-LURJTMIESA-N	114.144	1.283	0	50	ADAA	
CSc1ncc(Cl)cn1	4137177	YYQOYLZOMFNKKG-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
Cc1ccc2c(c1)NCC2	8699790	GYHSHGUXLJLVAR-UHFFFAOYSA-N	133.194	1.963	0	50	ADAA	in-vitro
CCc1ccc(OCCNC)cc1	15014485	OQCZVYNNBMVDGO-UHFFFAOYSA-N	179.263	1.847	0	50	ADAA	in-vitro
NNCC1CCCCC1	19172733	BDHMBGHSWFWYSP-UHFFFAOYSA-N	128.219	1.030	0	50	ADAA	in-man
O=C(O)c1csc(C(F)(F)F)n1	20357784	KPPCPQREZHKKRA-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	in-vitro
Cc1nccc(CNC(C)C)n1	22861746	OQOHZGNJQPUKGI-UHFFFAOYSA-N	165.240	1.283	0	50	ADAA	
COc1cccc(C(C)=O)n1	25723195	XPJALZRCJQKJKB-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
O=C(c1cccnc1)C(F)(F)F	36420007	PUFPXTQTBPNXAD-UHFFFAOYSA-N	175.109	1.827	0	50	ADAA	
C[C@@H](O)c1ccsc1	37464900	AJKKZEHIYREOFF-RXMQYKEDSA-N	128.196	1.801	0	50	ADAA	in-vitro
COc1ccc2c(c1)OCCN2	95775325	SHPHWZPKRWHBKE-UHFFFAOYSA-N	165.192	1.500	0	50	ADAA	in-vitro
C[C@H]1/C=C\C=C/[C@@H]2NC(=O)[C@H]2/C=C\1	101137864	GTYHSXXHJCAIMA-WHWXJGMZSA-N	175.231	1.419	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2C[C@@H]2C1	104694335	IEEUSWYDXDXBNK-FPFOFBBKSA-N	126.155	1.117	0	50	ADAA	in-vitro
NCc1ccccc1-c1csnn1	113988025	QDIOMIQZOLWIKL-UHFFFAOYSA-N	191.259	1.664	0	50	ADAA	
C[C@@H]1CCC(=O)[C@H](F)C1	142788519	DUXQRPBDEOGHFQ-PHDIDXHHSA-N	130.162	1.714	0	50	ADAA	
Cc1ccc(C(F)(F)CO)nc1	148896855	SDJOKFADRDTWOE-UHFFFAOYSA-N	173.162	1.474	0	50	ADAA	
COc1cnccc1[C@H](N)C1CC1	157779063	BEQRDQVCLGZDBT-SNVBAGLBSA-N	178.235	1.500	0	50	ADAA	
NC[C@@H]1[C@@H](c2ccccc2)C1(F)F	165126627	YCXOVPSNSFZFHT-RKDXNWHRSA-N	183.201	1.994	0	50	ADAA	
CC(C)(C)C(=O)N[C@H]1CC[C@@H](N)CC1	238126101	DSIZCPZVGIMIFI-KYZUINATSA-N	198.310	1.419	0	50	ADAA	in-vitro
CSCC(=O)N[C@H]1CC[C@@H](F)C1	306286132	KGFSIDXLDYHDMS-RQJHMYQMSA-N	191.271	1.356	0	50	ADAA	
COC(=O)[C@H]1CCC(SC)=N1	503852967	OINICFXBUAEVSI-RXMQYKEDSA-N	173.237	1.083	0	50	ADAA	
C=CC(=O)Nc1cncc(OC)c1	1335323723	JLAZBIKAGMEAGK-UHFFFAOYSA-N	178.191	1.215	0	50	ADAA	
C=CC(=O)N(C)[C@H](C)c1cccnc1	1336676759	QKYUITRGEILLHW-SECBINFHSA-N	190.246	1.787	0	50	ADAA	
CC1=NOC2(C1)CC(C(=O)O)C2	1772716879	DLCCQMXXJFHIAM-UHFFFAOYSA-N	169.180	1.016	0	50	ADAA	
NC[C@@H]1CCC2(CC2)C1	1857779159	WJQDBMODETUVNW-SSDOTTSWSA-N	125.215	1.525	0	50	ADAA	
CCc1c(C)nc(N)nc1Cl	39597	PYPBCCFJYPGJBA-UHFFFAOYSA-N	171.631	1.583	0	50	ADAA	biogenic
COC(=O)c1ccc(NC=O)cc1	337823	BPGCKMCHSYSDJD-UHFFFAOYSA-N	179.175	1.042	0	50	ADAA	in-vitro
Nc1cccc(C(=O)O)c1Cl	396083	IQMIVFNEHPKEAI-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
C[C@H](N)Cc1ccc2c(c1)OCO2	403033	NGBBVGZWCFBOGO-ZETCQYMHSA-N	179.219	1.305	0	50	ADAA	world
OCCc1ccccc1	895934	WRMNZCZEMHIOCP-UHFFFAOYSA-N	122.167	1.221	0	50	ADAA	endogenous,in-man
c1ccc2c(c1)CCN2	967454	LPAGFVYQRIESJQ-UHFFFAOYSA-N	119.167	1.655	0	50	ADAA	in-vitro
CCSCCC(=O)O	1729241	MSFAOLUZTRRBJG-UHFFFAOYSA-N	134.200	1.214	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](CO)[C@H](CO)C1	4787476	VLTRIBKOTVZSAS-HLTSFMKQSA-N	158.241	1.023	0	50	ADAA	
COC(=O)c1ccc2ocnc2c1	8729915	VHLBJWCXFIGALN-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
CNCCOc1ccc(C)cc1OC	9230391	ASSYXKWFYJHTBA-UHFFFAOYSA-N	195.262	1.602	0	50	ADAA	
C/C=C\C(=O)OCC(C)C	13380322	XDOWKOALJBOBBL-PLNGDYQASA-N	142.198	1.762	0	50	ADAA	endogenous,in-man
O=C1CCNc2c(F)cccc21	16082624	WDJXVWCJNSAMFK-UHFFFAOYSA-N	165.167	1.824	0	50	ADAA	in-vitro
Cc1cc(C)c(O)cn1	16125315	OICQOTPIZHVKQL-UHFFFAOYSA-N	123.155	1.404	0	50	ADAA	
O=C(O)c1ccc2cnccc2c1	16698058	ADAHADRJWVCICR-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
CCN1CCN([C@H]2CC[C@@H](C)C2)CC1	19608837	MOUMRBAJRLGWTH-NEPJUHHUSA-N	196.338	1.813	0	50	ADAA	
c1cnc2[nH]c([C@@H]3CCNC3)cc2c1	29130681	KOWVUSHBSAGCKE-SECBINFHSA-N	187.246	1.640	0	50	ADAA	
Cc1cccc(F)c1CN	32625290	DAYMZPMFYHNNHT-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
Nc1cccc2[nH]c(=O)ccc12	34727195	DANDEJPAZFBPAS-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	
Brc1cnc2ocnc2c1	41209753	ZFNFJJDYESCFHJ-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	in-vitro
Cc1cnc(C(F)(F)F)cn1	71773600	XZOKPWSKJRCLQO-UHFFFAOYSA-N	162.114	1.804	0	50	ADAA	in-vitro
O=S=Nc1cccc(F)c1	96032122	NEWDRMDPJIBHQY-UHFFFAOYSA-N	157.169	1.854	0	50	ADAA	
C[C@]1(CO)C[C@H]2C=C[C@H]1C2	100099755	WNHHRXSVKWWRJY-XHNCKOQMSA-N	138.210	1.581	0	50	ADAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O	114905718	JMDHMXMRWKYDGZ-SSDOTTSWSA-N	199.250	1.442	0	50	ADAA	in-vitro
CC[C@]1(C(=O)OC)CCCCN1	142721318	BDAPWOWLAJBINL-SECBINFHSA-N	171.240	1.082	0	50	ADAA	
Cn1c(=O)ccc2ccc(F)cc21	147953208	KIESZQAOEWUDOM-UHFFFAOYSA-N	177.178	1.678	0	50	ADAA	
CN(O)C(=N)c1ccccc1	196379172	POMFWPWFRSAEJQ-UHFFFAOYSA-N	150.181	1.333	0	50	ADAA	
O[C@H]1[C@H]2CC[C@H]1[C@@H](N1CCCC1)CC2	225202306	LKOQOTHHSPGEKE-BJDJZHNGSA-N	195.306	1.632	0	50	ADAA	
Cc1cc(C(F)(F)F)nc(N)n1	39502	CNTCLEOUAMWZGS-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
Nc1ccc(-c2csnn2)cc1	106274	QDRVSMARQRMSOU-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(O)c(F)c1	156097	YRFBZAHYMOSSGX-UHFFFAOYSA-N	170.139	1.158	0	50	ADAA	in-vitro
O=C(O)CS[C@H]1CCCC[C@H]1O	184637	JOIRHGBJDWSWNM-RQJHMYQMSA-N	190.264	1.108	0	50	ADAA	
O=C(SCO)c1ccccc1	333837	MNTZJQAAOYSCMM-UHFFFAOYSA-N	168.217	1.510	0	50	ADAA	
NCc1ccc(Br)cc1	404752	XRNVSPDQTPVECU-UHFFFAOYSA-N	186.052	1.908	0	50	ADAA	in-vitro
C[C@H](c1ccccc1)[C@@H](N)C(=O)O	406114	IRZQDMYEJPNDEN-VXNVDRBHSA-N	179.219	1.202	0	50	ADAA	biogenic,in-vitro
C=CC(=O)NC(C)(C)C	1680818	XFHJDMUEHUHAJW-UHFFFAOYSA-N	127.187	1.087	0	50	ADAA	in-vitro
COc1ccc(C=O)c(C)c1	1723226	WICYVKGMEJSDAO-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
CCCC[C@H](C)N	2037298	WGBBUURBHXLGFM-LURJTMIESA-N	101.193	1.524	0	50	ADAA	
CC[C@@H](C)NC(=O)c1ccco1	5467771	SBXCRLMTSYIXPE-SSDOTTSWSA-N	167.208	1.808	0	50	ADAA	
COc1cc2c(cc1C=O)OCCO2	6677893	KAMBUYABGSQMFF-UHFFFAOYSA-N	194.186	1.279	0	50	ADAA	in-vitro
Cc1ccc(F)cc1NC(=O)CN	19093231	BGDTTYPNQBSNCU-UHFFFAOYSA-N	182.198	1.031	0	50	ADAA	in-vitro
OCC1(c2ccccc2)CC1	32152378	APALRPYIDIBHQN-UHFFFAOYSA-N	148.205	1.711	0	50	ADAA	in-vitro
COc1nc(F)nc(F)c1Cl	34110475	ZTHGWCOMBBTXLB-UHFFFAOYSA-N	180.541	1.417	0	50	ADAA	in-vitro
OCCc1cc(-c2ccccc2)no1	38283350	SGJLIDCOJLSEJW-UHFFFAOYSA-N	189.214	1.876	0	50	ADAA	in-vitro
Clc1cccc(OC2CNC2)c1	38580693	NVLTWTXWRIFYFW-UHFFFAOYSA-N	183.638	1.691	0	50	ADAA	in-vitro
O=C1CCc2cc(F)cnc2N1	66054193	JCDBQJKEYXAFKW-UHFFFAOYSA-N	166.155	1.105	0	50	ADAA	in-vitro
c1c[nH]c(C2CC2)n1	71624439	MBQKTXUCJWIHQQ-UHFFFAOYSA-N	108.144	1.287	0	50	ADAA	in-vitro
Cc1ccc2cc(C(=O)O)[nH]c2n1	82398892	YIUGSBDKPPYNNE-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
COC(=O)c1cc(C)c(C)[nH]1	91351963	RPHZVQXBFWIPKE-UHFFFAOYSA-N	153.181	1.418	0	50	ADAA	
CCOC(=O)c1cnc(S)s1	96029127	NHUBXQKQVVRFON-UHFFFAOYSA-N	189.261	1.609	0	50	ADAA	in-vitro
NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1	168571575	PSNZIBUFOWMWIV-BDAKNGLRSA-N	179.194	1.415	0	50	ADAA	
O=C1c2ccccc2O[C@H]2C[C@H]12	196809582	DQYKWUOLGDGKNU-CBAPKCEASA-N	160.172	1.650	0	50	ADAA	
Nc1cccc([C@H]2CCCC(=O)N2)c1	207249742	UPUMYFCEPQBNQE-SNVBAGLBSA-N	190.246	1.610	0	50	ADAA	
O[C@@H]1CCc2nc(Cl)sc2C1	213440545	JRQWGEJGEJYIND-SCSAIBSYSA-N	189.667	1.646	0	50	ADAA	
O=[S@@](O)c1cccc2c1OCC2	219252461	LDAYCMLDWCKWKU-UHFFFAOYSA-N	184.216	1.202	0	50	ADAA	
CO[C@H]1CC(=O)CC[C@H]1C	725363077	XQDXJSBJLUUCBI-SVRRBLITSA-N	142.198	1.391	0	50	ADAA	
C=CC(=O)N1CCC(CCF)CC1	885477245	VINFHRHCPZZJFV-UHFFFAOYSA-N	185.242	1.771	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C	952881920	NXGYXTNDLLKFII-LURQLKTLSA-N	165.236	1.333	0	50	ADAA	
CC(C)NC[C@H](O)c1ccccc1	336573	YANYGOBZUASRHR-NSHDSACASA-N	179.263	1.718	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCC2=O	391180	QOPRWBRNMPANKN-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	biogenic,in-vitro
O=C(O)c1ccc(O)c(F)c1	404062	IUSDEKNMCOUBEE-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
C[C@H](c1ccccc1)[C@H](N)C(=O)O	406112	IRZQDMYEJPNDEN-APPZFPTMSA-N	179.219	1.202	0	50	ADAA	biogenic,in-vitro
Oc1cccc(F)c1F	409209	RPEPGIOVXBBUMJ-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vitro
CCCC[C@H](C(C)=O)C(=O)OCC	2045744	ZTOQBHVLCJERBS-SECBINFHSA-N	186.251	1.945	0	50	ADAA	in-vitro
CC(C)Oc1ccc(NN)cc1	2546174	BKOQVJSQNRRGBE-UHFFFAOYSA-N	166.224	1.759	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1/C=C/C(=O)O	2565665	CPODDZWDVLFYKN-SNAWJCMRSA-N	180.207	1.135	0	50	ADAA	in-vitro
Nc1noc(-c2ccccc2)n1	3125019	WEDNOTOHJOGLIK-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
C[C@@H](N)Cc1ccco1	3882588	IDUAQSPIDXGMKI-ZCFIWIBFSA-N	125.171	1.169	0	50	ADAA	in-vitro
NCCOc1ccc2c(c1)CCC2	9245981	IKJCPSISJAUVTJ-UHFFFAOYSA-N	177.247	1.513	0	50	ADAA	in-vitro
CN[C@H](C)c1c(C)nn(C)c1C	14807588	XFCLJDYNDBQSHW-ZCFIWIBFSA-N	167.256	1.317	0	50	ADAA	in-vitro
O=C(O)c1cn2c(Cl)cccc2n1	15020347	TVUHAHMCORHJBN-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
CCCC[C@H]1C[C@H]1C(=O)O	19093882	LITGHZCLHRJIAM-NKWVEPMBSA-N	142.198	1.897	0	50	ADAA	in-vitro
Cc1cnc(N)c(Cl)n1	21300754	JPMJUTNVPDDMKZ-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CC(=O)c1ccc(F)c(O)c1	36533668	WZADRGNQKQFMHI-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
COC(=O)c1cccc(F)n1	43215016	NMRCOWOPRPIBPQ-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
CC(C)[C@]1(C)CCNC1	51955324	XCCWGCFEJXRKBR-MRVPVSSYSA-N	127.231	1.642	0	50	ADAA	
CCCn1cnnc1[C@@H]1CCCNC1	54497979	BHNRZCHHTZPVRX-SECBINFHSA-N	194.282	1.155	0	50	ADAA	
O=C(O)Cn1ccc2c(F)cccc21	71863733	YQDKXBCFCHSFTH-UHFFFAOYSA-N	193.177	1.865	0	50	ADAA	
O=Cc1cnc(Cl)c(F)c1	74937895	MNOGYCPIVIXHRK-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
O=Cc1cn2cc(F)ccc2n1	82703699	PHQLIVRLJJGESN-UHFFFAOYSA-N	164.139	1.286	0	50	ADAA	in-vitro
NCc1ncc(Cl)s1	83138007	NLZDROFQZLACEY-UHFFFAOYSA-N	148.618	1.255	0	50	ADAA	in-vitro
Clc1cc(C2CC2)n[nH]1	83141682	OEDCCDLFFDDETO-UHFFFAOYSA-N	142.589	1.941	0	50	ADAA	in-vitro
O=C1C[C@H]2CCC[C@H]1C2	100967860	VHWYCKTUFBURJF-BQBZGAKWSA-N	124.183	1.766	0	50	ADAA	
COC(=O)c1coc(C(F)F)n1	224973565	OOUMYYCQUBXUDD-UHFFFAOYSA-N	177.106	1.399	0	50	ADAA	
c1cc2n(c1)CCNC21CCC1	225792714	LPDKRUARQIWXHH-UHFFFAOYSA-N	162.236	1.471	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@H](C(=O)O)C2	258649666	ZJCGNJOZSMGECN-SECBINFHSA-N	162.188	1.719	0	50	ADAA	in-vitro
CSCc1ccn(C)n1	307632983	QPKAVXHFHKWJQS-UHFFFAOYSA-N	142.227	1.283	0	50	ADAA	
C=CC(=O)NC(C)(C)CN1CCCC1	308607549	OHMORWFPMGZBGD-UHFFFAOYSA-N	196.294	1.163	0	50	ADAA	
CC[C@]1(C(=O)O)CC1(F)F	1535641663	MYIVOOUQPSYSRS-RXMQYKEDSA-N	150.124	1.506	0	50	ADAA	
O=C(Nc1nncs1)c1ccco1	47687	CUZXYZZWZFRPSI-UHFFFAOYSA-N	195.203	1.383	0	50	ADAA	
O=C(O)c1ccc(C(=O)O)c(F)c1	74378	YUWKPDBHJFNMAD-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	
Cc1nc2ccccc2n(C)c1=O	106303	GRGDSEWMSMJHMU-UHFFFAOYSA-N	174.203	1.242	0	50	ADAA	
NC(=S)c1cccs1	166060	HDXYHAPUCGQOBX-UHFFFAOYSA-N	143.236	1.382	0	50	ADAA	in-vitro
CN1C(=O)O[C@H](c2ccccc2)C1=O	174458	WMLVWVUSHAFTTA-MRVPVSSYSA-N	191.186	1.336	0	50	ADAA	
C[C@@H](C(=O)O)N(C)Cc1ccccc1	345752	YEJHUOTUSORYPX-VIFPVBQESA-N	193.246	1.592	0	50	ADAA	in-vitro
CC(C)N(C=O)C(C)C	388563	UNBDDZDKBWPHAX-UHFFFAOYSA-N	129.203	1.262	0	50	ADAA	in-vitro
Oc1c(F)c(O)c(F)c(F)c1F	395548	NLQBQVXMWOFCAU-UHFFFAOYSA-N	182.072	1.654	0	50	ADAA	in-vitro
C[C@@H](N)C1CCCCC1	901370	XBWOPGDJMAJJDG-SSDOTTSWSA-N	127.231	1.914	0	50	ADAA	in-vitro
COC(=O)c1ccc(C(C)=O)cc1	1397331	QNTSFZXGLAHYLC-UHFFFAOYSA-N	178.187	1.676	0	50	ADAA	
Nc1ccc(N)c(Br)c1	1438949	NGULVTOQNLILMZ-UHFFFAOYSA-N	187.040	1.614	0	50	ADAA	in-vitro
Nc1nc(Cl)c2c(n1)CCC2	1615469	JIDGUKIAUDLAQP-UHFFFAOYSA-N	169.615	1.201	0	50	ADAA	in-vitro
Cc1ccc(CC(=O)O)c(C)c1	1677440	MWBXCWLRASBZFB-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	in-vitro
Nc1ccccc1C(=O)c1ccccn1	2512846	WEWXXYDHYCDEKY-UHFFFAOYSA-N	198.225	1.895	0	50	ADAA	
Oc1nnc(-c2ccc(F)cc2)o1	3416017	GJHOBBCSKKRRBE-UHFFFAOYSA-N	180.138	1.581	0	50	ADAA	in-vitro
C[C@@H]1CCc2noc(N)c2C1	5175399	IABXPHLYZUSVSO-RXMQYKEDSA-N	152.197	1.382	0	50	ADAA	
NCCOc1ccc2c(c1)CCCC2	6243456	YDCYLJXSOMFAHB-UHFFFAOYSA-N	191.274	1.903	0	50	ADAA	
CC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C	33807893	VZUKBNZKASVATD-NKWVEPMBSA-N	170.208	1.322	0	50	ADAA	
O=c1[nH]cnc2cc(F)cc(F)c12	35570110	DIQRRDUOMDYXDK-UHFFFAOYSA-N	182.129	1.201	0	50	ADAA	in-vitro
COC(=O)c1cccc(F)c1N	37475383	ISLOQGNBENYQQF-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CCOc1nccc(Cl)n1	39433829	ZNKCBAFPAIENRN-UHFFFAOYSA-N	158.588	1.529	0	50	ADAA	
O=S1(=O)C[C@@]23CC=CC[C@@]2(CC3)C1	45027638	OERMEGIRKQWYQX-AOOOYVTPSA-N	198.287	1.531	0	50	ADAA	
CC(C)c1ccc(C(=O)O)[nH]1	45792904	RUVJYWIINMYEAQ-UHFFFAOYSA-N	153.181	1.836	0	50	ADAA	
Cc1ccc(CC[C@H](O)C(=O)O)cc1	71774000	ZDHZUIGLHDCERY-JTQLQIEISA-N	194.230	1.373	0	50	ADAA	
O=Cc1cc(Cl)ncc1C(=O)O	95630350	WFHBMNIKNOOHOP-UHFFFAOYSA-N	185.566	1.246	0	50	ADAA	in-vitro
CO[C@H]1[C@H]2CCC=C[C@H]21	101044386	IMMFIXLVXBUIRX-GJMOJQLCSA-N	124.183	1.597	0	50	ADAA	
O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	104311829	QIBGUXADVFUERT-OEZYJKACSA-N	152.237	1.803	0	50	ADAA	
CN(C)[C@H]1CCC=CCC[C@@H]1O	214698894	PCYULBQAZMOGHN-UWVGGRQHSA-N	169.268	1.408	0	50	ADAA	
N[C@H](C(=O)O)C(C1CCC1)C1CCC1	225413077	MLCZDJHSVYPJJX-JTQLQIEISA-N	197.278	1.615	0	50	ADAA	
OCc1cc2ccc(O)cc2[nH]1	257967365	IKABJVAXPXIDGN-UHFFFAOYSA-N	163.176	1.366	0	50	ADAA	
CC(=O)C(CC1CCC1)C(C)=O	306146048	PSWUUWDDKSMFRO-UHFFFAOYSA-N	168.236	1.971	0	50	ADAA	
CC(C)(C)C[C@@H](N)C1(O)CCC1	958528777	VELZFILQBWKNEY-MRVPVSSYSA-N	171.284	1.665	0	50	ADAA	
C[C@]12CC[C@H]1CCN2	1772716028	JBRHDNJCFLLYEU-BQBZGAKWSA-N	111.188	1.148	0	50	ADAA	
O=C(O)[C@@H]1OCC[C@H]1C(F)(F)F	1857783392	LBFCIEMFEIGVEW-QWWZWVQMSA-N	184.113	1.038	0	50	ADAA	
O=c1oc2cc(O)ccc2s1	2181	SLYPOVJCSQHITR-UHFFFAOYSA-N	168.173	1.560	0	50	ADAA	biogenic,world
OCc1ccc(F)cc1	157464	GEZMEIHVFSWOCA-UHFFFAOYSA-N	126.130	1.318	0	50	ADAA	
O=C(O)[C@@H]1COc2ccccc2C1	159043	UGAGZMGJJFSKQM-QMMMGPOBSA-N	178.187	1.322	0	50	ADAA	biogenic,in-vitro
Nc1cnnc2ccccc12	331948	DODZTSARNRLOKY-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
Cc1cc(C=O)cc(C=O)c1O	332721	VFXLJEVPCAPYPR-UHFFFAOYSA-N	164.160	1.326	0	50	ADAA	
C[C@@H]1CCCC[C@H]1N	1641407	FEUISMYEFPANSS-RNFRBKRXSA-N	113.204	1.524	0	50	ADAA	in-vitro
CCc1ccc(CO)cc1	2031133	YSLBFFIVJGJBSA-UHFFFAOYSA-N	136.194	1.741	0	50	ADAA	in-vitro
CCCn1ncc(CN)c1C	2538036	PEGJJRHMLRDRAK-UHFFFAOYSA-N	153.229	1.060	0	50	ADAA	in-vitro
Cc1ccccc1OC[C@@H](C)O	2556880	ISIQEWJJVXFCDP-SECBINFHSA-N	166.220	1.755	0	50	ADAA	in-vitro
COc1cc(C=O)c(OC)cc1C	2578408	LRSRTWLEJBIAIT-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	biogenic,in-vitro
Cc1ccc2nc(C(=O)O)cn2c1	3742147	RFSQTKHVHYSKLX-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
Nc1nnc(-c2ccccc2)s1	8579317	UHZHEOAEJRHUBW-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
COc1ccc2[nH]c(=O)ccc2c1	16969486	MLHXCMWXUMCLNK-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	in-vitro
CCCC1(N)CC1	19091110	ZADCUMFVTUWSAW-UHFFFAOYSA-N	99.177	1.278	0	50	ADAA	
CCNCc1ccnc(C(C)C)n1	22862107	WJMXHFXBXPAOTQ-UHFFFAOYSA-N	179.267	1.710	0	50	ADAA	
CCc1nnc2ccc(Cl)nn12	31775920	FXGLEUMJGWWUAL-UHFFFAOYSA-N	182.614	1.340	0	50	ADAA	in-vitro
CCC(CC)N[C@@H](C)c1nncn1C	37017299	UAUGLAAPQAKQHF-QMMMGPOBSA-N	196.298	1.654	0	50	ADAA	
CNc1ccnc(Cl)c1	71621018	DLCVZLIXJWBLJS-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	
CCn1ccc(C(F)(F)F)n1	71791881	DMKCKVIESYGHDR-UHFFFAOYSA-N	164.130	1.922	0	50	ADAA	in-vitro
CCOc1cc(O)cc(C=O)c1	91301726	ZPFSCROWMOQKNR-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	
O=C(O)c1n[nH]c2cnc(Cl)cc12	95642686	NDKDFVSFMVATOK-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	
COCc1ccnc(C(=O)OC)c1	145297944	DKCLWPXTILSRDP-UHFFFAOYSA-N	181.191	1.015	0	50	ADAA	
Nc1cc(-c2cc[nH]n2)ccn1	146842711	WYWGOKSCOJBUHQ-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	
OCc1ocnc1C(F)(F)F	238669768	CZNDWSTXFINVTM-UHFFFAOYSA-N	167.086	1.186	0	50	ADAA	
COC(=O)/C=C(\C)c1ccccn1	253388107	OFLPNKBAAYZEND-BQYQJAHWSA-N	177.203	1.658	0	50	ADAA	
FC1=CCCN(CCn2ccnc2)C1	334444502	NIOPENRKLZFRHR-UHFFFAOYSA-N	195.241	1.442	0	50	ADAA	
CC(C)(CCS(N)(=O)=O)C1CC1	402805563	ZZNFLIBNAYKESI-UHFFFAOYSA-N	191.296	1.101	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@H](C2CC2)C1	952884621	IVNLTAIEDCTXJH-UWVGGRQHSA-N	195.262	1.246	0	50	ADAA	
COC(=O)c1oc2ccccc2c1N	36631	OBUMBRZSVRGWFY-UHFFFAOYSA-N	191.186	1.802	0	50	ADAA	in-vitro
N=C(N)c1cccc(C(F)(F)F)c1	89416	QDVHJZUOARUZME-UHFFFAOYSA-N	188.152	1.989	0	50	ADAA	in-vitro
Nc1c(F)cccc1F	159273	ODUZJBKKYBQIBX-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	in-vitro
CNC(=O)NC1CCCCC1	395235	YKLDLMXTBHWMPV-UHFFFAOYSA-N	156.229	1.248	0	50	ADAA	in-vitro
COc1ccccc1	897131	RDOXTESZEPMUJZ-UHFFFAOYSA-N	108.140	1.695	0	50	ADAA	endogenous,in-man
C[n+]1cc(O)cc2ccccc21	1233338	GCTBEVNSTBKIHQ-UHFFFAOYSA-O	160.196	1.370	0	50	ADAA	
O[C@@H]1C[C@H]2CC[C@@H]1C2	1590023	ZQTYQMYDIHMKQB-RRKCRQDMSA-N	112.172	1.167	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C(C)=O)C(C)C	1763920	DMIFFKCVURTPTG-QMMMGPOBSA-N	172.224	1.411	0	50	ADAA	
Cc1ccc(C)n1-[n+]1ccccc1	5417570	REVKTRHIULAZRF-UHFFFAOYSA-N	173.239	1.704	0	50	ADAA	
Cc1cc(=O)n2c(nc3ccccc32)[nH]1	8677530	GGBPUPFQFFGKLR-UHFFFAOYSA-N	199.213	1.484	0	50	ADAA	
NC[C@@H]1CCN(C2CCCC2)C1	11891216	MGDCKTCOYNYEIP-VIFPVBQESA-N	168.284	1.210	0	50	ADAA	
Oc1nc(-c2ccc(F)cc2)no1	13534238	ZBECIGMDRLTGJI-UHFFFAOYSA-N	180.138	1.581	0	50	ADAA	
CN(Cc1ccccc1F)C(=N)N	15635612	JKCKUYIRDQWKDU-UHFFFAOYSA-N	181.214	1.151	0	50	ADAA	in-vitro
CCNC(=O)Cc1cc(C)ccc1C	20110669	WRHGZMGQYMFPEC-UHFFFAOYSA-N	191.274	1.982	0	50	ADAA	
CC(C)(C)OC(=O)NCC1CC(=O)C1	31776617	GEPHRYHDJCQNAB-UHFFFAOYSA-N	199.250	1.490	0	50	ADAA	in-vitro
O=C(O)c1cc2ncccc2[nH]1	37593660	KBHQUFPZXCNYKN-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1csc(N2CCC(O)CC2)n1	40431445	QCMOFQRRFKVIBE-UHFFFAOYSA-N	198.291	1.413	0	50	ADAA	
CC[C@H](N)c1cn2ccsc2n1	64038068	NRSSYTGBJIWIMD-LURJTMIESA-N	181.264	1.806	0	50	ADAA	
CC[C@H](NC)C(=O)c1ccccc1	71497305	DDPMGIMJSRUULN-JTQLQIEISA-N	177.247	1.867	0	50	ADAA	in-vitro
Cc1ccc(C)c2c1CNC2=O	89211360	GDOZTHQBMVYIOV-UHFFFAOYSA-N	161.204	1.547	0	50	ADAA	in-vitro
O[C@@H]1CCC=CCCC1	89224606	UCPDHOTYYDHPEN-MRVPVSSYSA-N	126.199	1.868	0	50	ADAA	in-vitro
CCc1cc(N)ccc1C(=O)OC	168926359	GUDJDBHCUBLRBQ-UHFFFAOYSA-N	179.219	1.618	0	50	ADAA	
NC[C@H]1COCc2ccccc21	217539233	AIIAQNXKUOPDIY-VIFPVBQESA-N	163.220	1.259	0	50	ADAA	
Oc1c(Cl)ccc2cn[nH]c12	230570669	TWIPLVGFFMUBKB-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
COc1c(C(=O)O)ccnc1Cl	238400842	MBCZEHFISBXOOG-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	
Cc1ncc(N)cc1C(F)(F)F	238482377	JIMDKKGPXBJVGB-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	
CN1CC[C@@H](N)[C@H]1c1ccc(F)cc1	238854767	PGLORIOSCWIJBZ-GHMZBOCLSA-N	194.253	1.530	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](C)N1[C@H]1CCCNC1	238855158	QQRILNLFDBBTQQ-AXFHLTTASA-N	182.311	1.611	0	50	ADAA	
CC[C@@H](C)[C@](C)(N)CC(=O)OC	307971087	XTTPHCVMVZPBPS-VXNVDRBHSA-N	173.256	1.313	0	50	ADAA	
Cc1c(N)cnn1C1CCC1	685951043	DFPJCQMDHVPHPR-UHFFFAOYSA-N	151.213	1.499	0	50	ADAA	
O=Cc1snnc1C1CCC1	1875389820	NJQPXJLLDWGXOT-UHFFFAOYSA-N	168.221	1.618	0	50	ADAA	
NC1CCN(CC2CCCCC2)CC1	58139	WYDUUQNGNSXLRC-UHFFFAOYSA-N	196.338	1.990	0	50	ADAA	in-vitro
COC(=O)c1ccccc1C=O	153305	YRMODRRGEUGHTF-UHFFFAOYSA-N	164.160	1.286	0	50	ADAA	in-vitro
NC(=O)c1ccc(F)c(F)c1F	156272	XGOGYOBKQVLGAY-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	in-vitro
Cc1ccccc1N[C@H](C)C(=O)O	390057	DLAWSMCMCKJYCA-MRVPVSSYSA-N	179.219	1.880	0	50	ADAA	
O=CNc1ccc(Cl)cc1	409833	LMLFHXMNNHGRRO-UHFFFAOYSA-N	155.584	1.908	0	50	ADAA	in-vitro
COc1cc(C)ccc1C(=O)O	410029	SOWDWUPMHVDZGL-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
Cc1nc[nH]c1C	967285	YSWBFLWKAIRHEI-UHFFFAOYSA-N	96.133	1.027	0	50	ADAA	in-vitro
O=C(O)C1CCC(F)CC1	5839823	IUMDEBKXOXPBEX-UHFFFAOYSA-N	146.161	1.599	0	50	ADAA	in-vitro
NC(=S)Nc1ccccc1Cl	5846457	YZUKKTCDYSIWKJ-UHFFFAOYSA-N	186.667	1.996	0	50	ADAA	in-vitro
O=Cc1ccc2[nH]ncc2c1	8700340	YJKMYHNMBGQQQZ-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
COc1ccc(C[C@@H](C)C(=O)O)cc1	9280443	ZLBZKSGFGIEZGQ-MRVPVSSYSA-N	194.230	1.958	0	50	ADAA	in-vitro
NCCc1nc2c(s1)CCC2	11886680	GANVHFMPFZZVEM-UHFFFAOYSA-N	168.265	1.133	0	50	ADAA	
Cc1cc(N)nn1C1CCCC1	12357778	DSBXMXUMEHNRPP-UHFFFAOYSA-N	165.240	1.889	0	50	ADAA	
Fc1ccc(O[C@@H]2CCNC2)cc1F	14632281	UNGWMKHICJKPAM-MRVPVSSYSA-N	199.200	1.706	0	50	ADAA	
C1CCN(C[C@@H]2CCCNC2)CC1	16124093	RJGUFVISCJPEBP-LLVKDONJSA-N	182.311	1.472	0	50	ADAA	in-vitro
O=C1C[C@H](Cc2ccccc2)CN1	19091898	OKESWHAZOJRHIT-JTQLQIEISA-N	175.231	1.365	0	50	ADAA	in-vitro
C[C@@H](NCc1cccc(F)c1)C(=O)O	19787698	LEVMPCLFKMFMNU-SSDOTTSWSA-N	197.209	1.388	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](OCC(=O)O)C1	20506763	IWUPRZKKCJLIEJ-YUMQZZPRSA-N	172.224	1.666	0	50	ADAA	in-vitro
Cc1c(Br)ncn1C	22001029	QSAIPHWPPRDIEC-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	
Nc1ccnc(Cl)c1Cl	32201968	DVUKWILERQFZFC-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
Clc1nccc2c1CCN2	35269985	HGYZMIFKJIVTLJ-UHFFFAOYSA-N	154.600	1.703	0	50	ADAA	in-vitro
O=C1OCc2c(F)cccc21	39259097	IQPUBERHUFXEHP-UHFFFAOYSA-N	152.124	1.496	0	50	ADAA	in-vitro
CC[C@H](N)CNC(=O)OC(C)(C)C	39952149	RRCIEECLAFGKTM-ZETCQYMHSA-N	188.271	1.248	0	50	ADAA	in-vitro
Cc1ccc([C@H](C)N)nc1	42383735	XXAOROMGOIPMQJ-ZETCQYMHSA-N	136.198	1.410	0	50	ADAA	in-vitro
COCO[C@@H]1C[C@H]2[C@@H](CC1=O)C2(C)C	43763729	KBXOJFIUQIEUIE-KHQFGBGNSA-N	198.262	1.611	0	50	ADAA	
Clc1nccc2[nH]ncc12	67172987	FUXZQGSDRGDYGX-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
C/C=C/COC(=O)n1ccnc1	95100094	JGNHUWISNXLDCV-NSCUHMNNSA-N	166.180	1.444	0	50	ADAA	
COC(OC)c1nccnc1Cl	95742871	XUZGBJHQJFVURP-UHFFFAOYSA-N	188.614	1.421	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@@H]2C(=O)O	100363246	GQGMGCVFWBFOAZ-RFOGZPIASA-N	198.262	1.504	0	50	ADAA	biogenic
C1C[C@H]2N=N[C@H]1C21CC1	101043369	WRWMGNUKEDPAFY-PHDIDXHHSA-N	122.171	1.763	0	50	ADAA	
C[C@@H]1C[C@H](F)CCN1	213535859	YKJGQFJFDSSLBX-PHDIDXHHSA-N	117.167	1.096	0	50	ADAA	
COC(=O)c1cc(Cl)c(F)cn1	238358170	VQPIQDOFADWHAP-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	
Cc1cc(NC(=O)C(F)F)sn1	307326336	NAQIKUZUJGQQLT-UHFFFAOYSA-N	192.190	1.655	0	50	ADAA	
CC(C)CCNCc1cn(C)cn1	308338150	PFRLIGGMBGJZGP-UHFFFAOYSA-N	181.283	1.556	0	50	ADAA	
CC1=C=C[N]C=C1	328579173	XYPWTGYIINWLFL-UHFFFAOYSA-N	92.121	1.177	0	50	ADAA	
O=C(O)C12CC(C(F)F)(C1)C2	329780347	HKQXPYGSYCIQDS-UHFFFAOYSA-N	162.135	1.506	0	50	ADAA	
C=CC(=O)N[C@H](C)Cc1cccnc1	1336679646	ACBVXQQKUANLPV-SECBINFHSA-N	190.246	1.315	0	50	ADAA	
CC(C)c1nnc(N)s1	59747	IGBPZWZBEPBBTR-UHFFFAOYSA-N	143.215	1.244	0	50	ADAA	in-vitro
CCOc1ccccc1OCC(=O)O	80659	MZQTVOLNWAPPBT-UHFFFAOYSA-N	196.202	1.549	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1O[C@@H]1c1ccccc1	120326	GOMAKLPNAAZVCJ-NXEZZACHSA-N	192.214	1.690	0	50	ADAA	endogenous,in-man
CC(=O)Nc1ccccc1C	142826	BPEXTIMJLDWDTL-UHFFFAOYSA-N	149.193	1.953	0	50	ADAA	in-vitro
CC(=O)N[C@H](C)c1ccccc1	153175	PAVMRYVMZLANOQ-MRVPVSSYSA-N	163.220	1.884	0	50	ADAA	in-vitro
COc1cc(C(=O)O)cc(Cl)n1	163166	PJQBTHQTVJMCFX-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
Nc1ccc(Cl)cc1CO	389605	CLKBZWDZDVOIGJ-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
CCN(CC)Cc1ncccc1O	393628	HYVKRYYPFVVIMN-UHFFFAOYSA-N	180.251	1.629	0	50	ADAA	in-vitro
CC(CO)(CO)Cc1ccccc1	397488	XEDJJCRGHSVDKQ-UHFFFAOYSA-N	180.247	1.220	0	50	ADAA	
C[C@@H](NC=O)c1ccccc1	410010	CDHCCWRMWKZBGE-MRVPVSSYSA-N	149.193	1.494	0	50	ADAA	
Cc1cccc2c1C(=O)C(=O)N2	2473580	KDICASSDSSYKMK-UHFFFAOYSA-N	161.160	1.130	0	50	ADAA	in-vitro
Cc1nn(CCCN)cc1Cl	2549612	VZTNIZFBAXFCAP-UHFFFAOYSA-N	173.647	1.194	0	50	ADAA	
O=C1CCCN1CC[C@@H]1CCCCN1	4298624	QASZUWYYFJDMOS-JTQLQIEISA-N	196.294	1.141	0	50	ADAA	in-vitro
COc1cccc2c1CCN2	8699780	MIOTXFNRNVNXDP-UHFFFAOYSA-N	149.193	1.663	0	50	ADAA	in-vitro
CC[C@@H](N)c1nccs1	11631717	YKGZPHYTHVAUGN-RXMQYKEDSA-N	142.227	1.553	0	50	ADAA	in-vitro
Nc1ccc2cc(F)ccc2n1	13584268	DSROYDXRWJWKRT-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
CNCc1cn[nH]c1-c1ccccc1	19088087	KZUVPCGHXREZHJ-UHFFFAOYSA-N	187.246	1.796	0	50	ADAA	
Cc1c[nH]nc1[C@@H]1CCCNC1	19686220	LXVFHAHBUWTXCW-MRVPVSSYSA-N	165.240	1.185	0	50	ADAA	
CC(C)COC(=O)N1CCC(=O)CC1	19816459	ATSQKZXJCIRCEI-UHFFFAOYSA-N	199.250	1.444	0	50	ADAA	in-vitro
O=Cc1cnc2ccoc2c1	35270596	ZJLFAZIRJZCPPQ-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	in-vitro
NC1(C(F)(F)F)CC1	36533212	FBWOFVFUKXZXKT-UHFFFAOYSA-N	125.093	1.040	0	50	ADAA	in-vitro
CCC[C@@](C)(O)C(C)=O	38809866	ZTYFXEDMOYUTCM-SSDOTTSWSA-N	130.187	1.127	0	50	ADAA	
C[C@@H]1CCCN(C[C@@H]2CCCCN2)C1	38971026	YFVFCHMUBAYVAT-NEPJUHHUSA-N	196.338	1.860	0	50	ADAA	in-vitro
O=Cc1cccc2cncn12	39061621	JTPBTUUKUMKNHD-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
O=c1[nH]c2c(F)cccc2o1	39088533	DLNMLICVXVLIKO-UHFFFAOYSA-N	153.112	1.260	0	50	ADAA	
O=c1[nH]ncc2cc(Cl)ccc12	39204145	XDECIMXTYLBMFQ-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
O=C(O)C1CC(C(F)(F)F)C1	85344443	ZSULKAPJHICPKB-UHFFFAOYSA-N	168.114	1.660	0	50	ADAA	in-vitro
C[C@H](CCC(=O)O)CN(C)C	131741404	RTSOWHLYKZMOOE-SSDOTTSWSA-N	159.229	1.049	0	50	ADAA	
CCC(=O)c1ccc(F)nc1	147877927	DHJLUZIHSSDJJG-UHFFFAOYSA-N	153.156	1.813	0	50	ADAA	
O[C@@]12CCC[C@@H](C1)c1ncccc1N2	170620388	WMGORFRVDLNHDH-KWQFWETISA-N	190.246	1.853	0	50	ADAA	in-vitro
CCC[C@@H](N)C1(O)CCCCC1	238224212	JQNWCARQBICWJS-SECBINFHSA-N	171.284	1.809	0	50	ADAA	
O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@H]2[C@H]4[C@@H]13	253615569	XOPUTVUFHUXILN-LHFJCWDVSA-N	150.221	1.269	0	50	ADAA	
CC(C)c1cnn(C)c1C=O	257839984	NIPYLEUOTYBHJN-UHFFFAOYSA-N	152.197	1.356	0	50	ADAA	
Nc1ccc(OCCF)cc1O	725347730	NWHXWUOPLZGYJL-UHFFFAOYSA-N	171.171	1.323	0	50	ADAA	
CC1=C(Br)CCNC1	1857781032	FSEQNQQQFJKJIU-UHFFFAOYSA-N	176.057	1.649	0	50	ADAA	
O=C1C=CC(=O)N1c1ccccc1	153348	HIDBROSJWZYGSZ-UHFFFAOYSA-N	173.171	1.116	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1cccs1	169780	GYAYLYLPTPXESE-RXMQYKEDSA-N	171.221	1.223	0	50	ADAA	in-vitro
C=COC(=O)c1ccccc1O	394054	CMXXMZYAYIHTBU-UHFFFAOYSA-N	164.160	1.693	0	50	ADAA	
COCc1nc2ccccc2[nH]1	440472	PHBCKTTUXIONFQ-UHFFFAOYSA-N	162.192	1.709	0	50	ADAA	in-vitro
Cc1cc2c(Cl)ncnc2[nH]1	1580005	PGQJBJDESGAJSO-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
C1CC[C@H]2NCCC[C@@H]2C1	1693264	POTIYWUALSJREP-DTWKUNHWSA-N	139.242	1.929	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCCO1	2527918	SNSYYBGUDOYAMB-ZETCQYMHSA-N	158.197	1.119	0	50	ADAA	
Cc1cc(N)cc(F)c1	2555193	DPHBKGYVIHTBDG-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
Cc1ncc(N)c(C)c1Cl	3881100	NQNRNACKHRSQNK-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	
O=C1CCc2ccccc2O1	5934751	VMUXSMXIQBNMGZ-UHFFFAOYSA-N	148.161	1.538	0	50	ADAA	endogenous,in-man
O=c1ccoc2cc(O)ccc12	6093697	WVJCRTSTRGRJJT-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	in-vitro
Clc1ncnc2[nH]ccc12	6119142	BPTCCCTWWAUJRK-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CCCc1occc(=O)c1O	6779267	DWAFWTJANIITML-UHFFFAOYSA-N	154.165	1.298	0	50	ADAA	
C[C@@H](N)Cc1nccs1	11883636	BDUWTHZMQZVPFE-RXMQYKEDSA-N	142.227	1.033	0	50	ADAA	
CC(C)CC(=O)[C@@H]1CCCNC1	19088723	JAHXSEWOKQSFCX-SECBINFHSA-N	169.268	1.601	0	50	ADAA	in-vitro
CC1(C)SC(C)(C)C1N	21302937	SGBKWNVYBHTKLV-UHFFFAOYSA-N	145.271	1.618	0	50	ADAA	
Brc1n[nH]c2nccnc12	40448765	TVXWHRBXOWQEJD-UHFFFAOYSA-N	199.011	1.115	0	50	ADAA	in-vitro
CCC[C@]1(C(=O)O)CCCNC1	59270615	ALLNHOJPRMMHQL-VIFPVBQESA-N	171.240	1.241	0	50	ADAA	in-vitro
Oc1ncc2ccc(F)cc2n1	82110592	ITNQYWXYXMUYHB-UHFFFAOYSA-N	164.139	1.475	0	50	ADAA	
Fc1ccc2c(c1)CCCNC2	84307404	JPEMXQVCVCINAJ-UHFFFAOYSA-N	165.211	1.862	0	50	ADAA	
CCOC(=N)c1ccc(O)cc1	100009466	DMZBPAYBICWGIH-UHFFFAOYSA-N	165.192	1.754	0	50	ADAA	
COC(=O)c1c(C)sc(C)c1N	137292059	CXZNBGBBZGLIHB-UHFFFAOYSA-N	185.248	1.734	0	50	ADAA	in-vitro
Cc1nc(CN[C@H](C)CC(C)C)no1	170685743	WDADIFKZIDSAPY-MRVPVSSYSA-N	197.282	1.902	0	50	ADAA	
CC1(C)C(=O)N[C@@H]1c1cccnc1	238860514	ZPMBCYNDALLEPZ-MRVPVSSYSA-N	176.219	1.279	0	50	ADAA	in-vitro
C=CC(=O)Nc1ccnc(OC)c1	306160471	MLCDEYIPRHGRNX-UHFFFAOYSA-N	178.191	1.215	0	50	ADAA	
O=C(O)c1ccc(F)c2c1CNCC2	521398565	PHPUKMOMHABFFK-UHFFFAOYSA-N	195.193	1.170	0	50	ADAA	
C=CC(=O)N1CCC[C@H](C(C)(C)O)C1	616569970	DHQWATNAEURKAS-VIFPVBQESA-N	197.278	1.182	0	50	ADAA	
C=CC(=O)NCC1CC(C)(C)C1	706080373	SKIITJPWBFXSDX-UHFFFAOYSA-N	167.252	1.725	0	50	ADAA	
COC[C@@H](C)NCc1ccccc1F	183717	NPLAJHVLMBGXAG-SECBINFHSA-N	197.253	1.950	0	50	ADAA	in-vitro
O=C(O)[C@H]1NCC[C@H]1c1ccccc1	759284	VDEMEKSASUGYHM-UWVGGRQHSA-N	191.230	1.217	0	50	ADAA	in-vitro
CC1CCN(CCC(=O)O)CC1	809592	BHNUKMSGOXLYAO-UHFFFAOYSA-N	171.240	1.193	0	50	ADAA	in-vitro
CCNC(=O)[C@H](C)Oc1ccccc1	1456529	RPUDGMSVFWOOTO-VIFPVBQESA-N	193.246	1.590	0	50	ADAA	
C=CSCC	1581199	AFGACPRTZOCNIW-UHFFFAOYSA-N	88.175	1.883	0	50	ADAA	in-vitro
OCCOCc1ccccc1	1648307	CUZKCNWZBXLAJX-UHFFFAOYSA-N	152.193	1.196	0	50	ADAA	in-vitro
C[C@@H](N)Cc1ccc(F)cc1	2040586	DGXWNDGLEOIEGT-SSDOTTSWSA-N	153.200	1.715	0	50	ADAA	in-vitro
O=C1COc2ccc(Cl)cc21	2172746	QQCUCXUMVSGDJH-UHFFFAOYSA-N	168.579	1.915	0	50	ADAA	in-vitro
C[C@H]1COc2ccccc2N1	3883772	BSDVKBWLRCKPFB-ZETCQYMHSA-N	149.193	1.879	0	50	ADAA	in-vitro
COc1ccc2nc(S)[nH]c2n1	12359251	PNYFSMIUARCIRR-UHFFFAOYSA-N	181.220	1.255	0	50	ADAA	in-vitro
Cc1nccn1CC[C@@H]1CCCCN1	19089479	MKRROSUSQSOCPI-NSHDSACASA-N	193.294	1.724	0	50	ADAA	
CCNCC1CCOCC1	19092826	SPIBNYIRDDCSOO-UHFFFAOYSA-N	143.230	1.023	0	50	ADAA	in-vitro
CCC(=O)Nc1ccc(F)c(N)c1	19093178	KWNAATHIGQAOBX-UHFFFAOYSA-N	182.198	1.756	0	50	ADAA	in-vitro
Cc1nc2ccc(C(=O)O)cc2o1	26894723	GFYDDTFAVDJJAI-UHFFFAOYSA-N	177.159	1.834	0	50	ADAA	
C[C@@H](CC(=O)O)N1CCC[C@@H](C)C1	35751422	MLOBZWDEVQJGKJ-BDAKNGLRSA-N	185.267	1.582	0	50	ADAA	
COc1cccnc1C(C)=O	39069533	IGYMEVBVNSGNSD-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
Cc1cc[n+]([O-])cc1Cl	39253250	LDVGRHWDJRETCG-UHFFFAOYSA-N	143.573	1.282	0	50	ADAA	
COc1cccc2c1NC(=O)COC2	71864345	UVSKBZVEBNLZIX-UHFFFAOYSA-N	193.202	1.164	0	50	ADAA	in-vitro
Brc1cncc2cn[nH]c12	85999830	AIFRKKWUAVZXQP-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
COc1ccc2nc(N)oc2c1F	97757410	VVHPYURSHKNJHX-UHFFFAOYSA-N	182.154	1.558	0	50	ADAA	
CCCC(=O)[C]1[CH][CH][CH][CH]1	100018844	LLHUAVHBMGWPKW-UHFFFAOYSA-N	135.186	1.761	0	50	ADAA	
COc1cc(N)cnc1C(F)(F)F	116808300	DRPVYHMBINOIRE-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
COc1cc(Cl)c(C=O)cc1O	146025367	GCWUQIASOQMXGR-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
OC[C@H]1CC2(CCCCC2)CN1	258611303	VXGICHKWXGFYTG-SECBINFHSA-N	169.268	1.291	0	50	ADAA	
Cc1cc(CO)n([C@@H]2CCCCO2)n1	953122391	VFODNLQABSCMSY-JTQLQIEISA-N	196.250	1.383	0	50	ADAA	
O=C(O)c1occc1C1=CCNCC1	1857787180	MVWYVBBTUJPJLO-UHFFFAOYSA-N	193.202	1.355	0	50	ADAA	
CC(=O)c1ccccc1OCC(=O)O	137688	GQZDTCFUDGMSOS-UHFFFAOYSA-N	194.186	1.353	0	50	ADAA	in-vitro
CN(C)c1nc(Cl)cc(Cl)n1	168273	PWJNRLSPEYCEMV-UHFFFAOYSA-N	192.049	1.849	0	50	ADAA	in-vitro
COc1ccccc1N	404293	VMPITZXILSNTON-UHFFFAOYSA-N	123.155	1.277	0	50	ADAA	in-vitro
Oc1cc(F)cc(F)c1	406989	HJSSBIMVTMYKPD-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vivo
CCCC(=O)SC	409240	GRLJIIJNZJVMGP-UHFFFAOYSA-N	118.201	1.676	0	50	ADAA	endogenous,in-man
CCOC(=O)[C@@H]1OC12CCCCC2	490563	MARQMDSVINDKRX-QMMMGPOBSA-N	184.235	1.651	0	50	ADAA	biogenic
CCc1ncccc1C(=O)O	3654340	RESGCFMULOVHHB-UHFFFAOYSA-N	151.165	1.342	0	50	ADAA	in-vitro
c1cc(C2CC2)ccn1	4716447	WLQVBFDHWAVUJN-UHFFFAOYSA-N	119.167	1.959	0	50	ADAA	in-vitro
COCCCNCc1ccco1	13718260	NJEHMJMQTGYMLV-UHFFFAOYSA-N	169.224	1.406	0	50	ADAA	
CO[S@](=O)c1ccccc1	15441869	PSNSVDSRLUYDKF-SNVBAGLBSA-N	156.206	1.356	0	50	ADAA	
Oc1cccc2c1OCO2	32177070	XRSKRSVTUVLURN-UHFFFAOYSA-N	138.122	1.121	0	50	ADAA	
Cc1ccc2cnccc2n1	32188561	DZDGPTIDPYGBBK-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	
CC(C)(N)C(F)(F)F	35622854	YFBWGBFWVFEGEZ-UHFFFAOYSA-N	127.109	1.286	0	50	ADAA	
C1CCc2snnc2C1	38887941	CEWBRRCBCHFQAO-UHFFFAOYSA-N	140.211	1.417	0	50	ADAA	
C[C@H]1C(=O)Nc2c(F)cccc21	82587617	SVBVBGTZRPOVSB-RXMQYKEDSA-N	165.167	1.881	0	50	ADAA	in-vitro
Cc1ccc2c(c1O)CCC2=O	114676070	QAMDCXLTZVHSKV-UHFFFAOYSA-N	162.188	1.830	0	50	ADAA	
CN(C)C(=O)c1ncc(F)cc1F	116934239	QXMDPBLENIWLIJ-UHFFFAOYSA-N	186.161	1.062	0	50	ADAA	
COc1cc2ccccc2c(O)n1	139731107	USBOHUIYVCEVLA-UHFFFAOYSA-N	175.187	1.949	0	50	ADAA	
C=C(C)c1cccnc1C#N	148406656	FGFFSNKEUFVTAD-UHFFFAOYSA-N	144.177	1.986	0	50	ADAA	
O=C1C[C@]2(C[C@H]3CC[C@H]2C3)N1	251090201	IFMSPZUKCPZFIJ-ZKWXMUAHSA-N	151.209	1.065	0	50	ADAA	
C1[C@H]2C3C(C4C3[C@@H]3C[C@@H]43)[C@H]12	253588562	HUDWQNAHKGCFLU-VATBESONSA-N	132.206	1.764	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	253917895	QHBXVCQWOXVNJK-RXKWGBCNSA-N	151.253	1.770	0	50	ADAA	in-vitro
O=Cc1n[nH]c2c1CC(F)(F)CC2	1875389967	AAPAHMKOSORLFK-UHFFFAOYSA-N	186.161	1.346	0	50	ADAA	
N=C(N)COc1ccccc1	124317	GGJZNRRFDCKJCD-UHFFFAOYSA-N	150.181	1.001	0	50	ADAA	in-vitro
CCOC(=O)C(C)(C)C(=O)OCC	1646469	UELKSYXXNGHTSE-UHFFFAOYSA-N	188.223	1.139	0	50	ADAA	in-vitro
CCc1ccc(O)cc1	1690956	HXDOZKJGKXYMEW-UHFFFAOYSA-N	122.167	1.955	0	50	ADAA	endogenous,in-man
O=C1CC[C@H]2CCCC[C@H]2O1	2037835	MSFLYJIWLHSQLG-HTQZYQBOSA-N	154.209	1.882	0	50	ADAA	endogenous,in-man
Nc1ccnn1Cc1ccco1	3426796	CZTODPMGIIIPHN-UHFFFAOYSA-N	163.180	1.107	0	50	ADAA	in-vitro
CCCc1cc(CN)on1	4384416	TZCRWPITAFJCIG-UHFFFAOYSA-N	140.186	1.086	0	50	ADAA	in-vitro
C[C@@H]1CN(c2ccccc2)CCN1	16944649	SFWZEMBNNRUEHM-SNVBAGLBSA-N	176.263	1.485	0	50	ADAA	in-vitro
CCC[C@H](C)n1nccc1N	19091166	CILNDQHUPNVNLZ-ZETCQYMHSA-N	153.229	1.826	0	50	ADAA	in-vitro
COC(=O)c1coc(C)c1	36533254	UTBIHCRVZWPDGB-UHFFFAOYSA-N	140.138	1.375	0	50	ADAA	in-vitro
CC(C)c1ccc([C@H](O)C(=O)O)cc1	40734037	QGBGSPANMHQOAV-JTQLQIEISA-N	194.230	1.928	0	50	ADAA	
CN(C)c1nccc(Cl)n1	40887696	CJKPZNGEVQSIND-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
CC(C)OC(C)(C)CN	51957457	JLLKWXDFQXFXSX-UHFFFAOYSA-N	131.219	1.149	0	50	ADAA	
OCc1ccnc(Cl)c1F	66323298	GMUIRRXRGQQTNZ-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
O=C(O)Cc1nc(Cl)cs1	95644307	QYWLJHJXNDAOSH-UHFFFAOYSA-N	177.612	1.424	0	50	ADAA	in-vitro
CN(C)C(=O)c1cc(O)cc(F)c1	95711452	FIWFGOPXACITLQ-UHFFFAOYSA-N	183.182	1.233	0	50	ADAA	
CN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	100851350	GDNNOARLJHGMPZ-RNFRBKRXSA-N	199.637	1.134	0	50	ADAA	
CCOC(=O)Cc1cccc(CO)c1	116078591	WNPKCDNXFVERJX-UHFFFAOYSA-N	194.230	1.285	0	50	ADAA	in-vitro
NCC1(C2CCC2)CCC1	161528441	WYOMATCCQTWNJO-UHFFFAOYSA-N	139.242	1.916	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@@H]2C(=O)O	169618527	GQGMGCVFWBFOAZ-PJFCORBGSA-N	198.262	1.504	0	50	ADAA	biogenic
CN1CCC[C@]2(C)NCCC[C@H]12	205683995	SURKNTURTJLCPG-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	
NC[C@@H](O)C(F)(F)c1ccccc1	213279128	VJWWMRCEBSGPIB-MRVPVSSYSA-N	187.189	1.098	0	50	ADAA	
CCC[C@@]1(C(=O)O)CCCCN1	221528935	PEFJXLRRICMJFX-VIFPVBQESA-N	171.240	1.383	0	50	ADAA	
COC(=O)C[C@H]1CC[C@H](C)C1	306764935	VRWLMHRDOAHZKK-YUMQZZPRSA-N	156.225	1.986	0	50	ADAA	
C=CC(=O)NC[C@@H]1CC(C)(C)CO1	717307096	SFPRCVCEUCPNCB-QMMMGPOBSA-N	183.251	1.104	0	50	ADAA	
C[C@@]12CC[C@@](C(=O)O)(CO1)C2	1267971628	XYYNJRJQVQSMHH-YUMQZZPRSA-N	156.181	1.030	0	50	ADAA	
CC(=O)OCc1cc(F)ccc1O	1772572609	FFTXVWLOPWEBEG-UHFFFAOYSA-N	184.166	1.594	0	50	ADAA	
O=C(O)/C=C/c1cccs1	154897	KKMZQOIASVGJQE-ONEGZZNKSA-N	154.190	1.846	0	50	ADAA	in-vitro
NCc1ccccc1F	161604	LRFWYBZWRQWZIM-UHFFFAOYSA-N	125.146	1.284	0	50	ADAA	in-vitro
O[C@@H]1CCc2ccccc2[C@H]1O	391948	KMQJJAOZMONGLS-NXEZZACHSA-N	164.204	1.027	0	50	ADAA	
Nc1ccc(F)cc1S	1559798	UPEWNVDJDYMWIV-UHFFFAOYSA-N	143.186	1.697	0	50	ADAA	in-vitro
OCCOc1ccc(Cl)cc1	1586425	GEGSSUSEWOHAFE-UHFFFAOYSA-N	172.611	1.711	0	50	ADAA	in-vivo
C[C@@H](CCO)C(F)(F)F	1709839	JHKAMWUCXKBJBI-BYPYZUCNSA-N	142.120	1.567	0	50	ADAA	
Cc1cc(C)c2[nH]c(=O)oc(=O)c2c1	2512981	ADHBZSJTJJYPLQ-UHFFFAOYSA-N	191.186	1.098	0	50	ADAA	in-vitro
OC[C@H]1C[C@H]2C[C@@H]1[C@H]1C[C@H](CO)C[C@H]12	2517044	ZFZDWMXUMXACHS-NAFSEIKSSA-N	196.290	1.269	0	50	ADAA	
Cc1nc(F)ccc1C=O	2546095	IIVOXPOZSFRJJA-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	in-vitro
C/C=C/CC(=O)OC	2556897	KJALUUCEMMPKAC-ONEGZZNKSA-N	114.144	1.126	0	50	ADAA	
Cc1nc2nc(Cl)ccc2[nH]1	3921295	YATVGOHRVZELJH-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
C=Cn1ncc(C=O)c1C	4866975	IKBOKXLFAZAAKQ-UHFFFAOYSA-N	136.154	1.105	0	50	ADAA	
CCCC[C@@H]1CCNC1	6658220	KJQYMASXDMSGQU-MRVPVSSYSA-N	127.231	1.786	0	50	ADAA	in-vitro
O=c1[nH]cnc2sc3c(c12)CCC3	8652778	MZAZSAHKQBGEMA-UHFFFAOYSA-N	192.243	1.473	0	50	ADAA	in-vitro
NCc1cc(-c2cccs2)on1	11612464	WAGYUEANXMJIGV-UHFFFAOYSA-N	180.232	1.862	0	50	ADAA	in-vitro
Cc1cc(C)c(N)c(Cl)n1	11803986	PDPCDUNCJYNCDR-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
N[C@H]1CCN(Cc2ccccc2)C1	19230174	HBVNLKQGRZPGRP-NSHDSACASA-N	176.263	1.220	0	50	ADAA	in-vitro
CCCOc1cccc(N)n1	19801119	ZYCJWHDLJBDOPP-UHFFFAOYSA-N	152.197	1.453	0	50	ADAA	
N[C@@H]1CCCC[C@H]1F	26480877	ZFZUTWAYBJFSIL-PHDIDXHHSA-N	117.167	1.226	0	50	ADAA	in-vitro
O[C@H]1CNc2ccccc2C1	39244716	BCUWDJPRIHGCRN-MRVPVSSYSA-N	149.193	1.016	0	50	ADAA	in-vitro
CNC(=O)c1cccc(F)c1F	54188656	HIYDOOYADAKGDQ-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	
O=c1[nH]c2cc(F)cc(F)c2[nH]1	62152724	WYUDQMPZFGJEFY-UHFFFAOYSA-N	170.118	1.134	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1cccc(C)c1	65743369	QDNXSIYWHYGMCD-SECBINFHSA-N	177.247	1.786	0	50	ADAA	in-vitro
CN1C[C@H]2CC[C@H]1[C@H]1CC[C@H]2N(C)C1	101035918	HJWXLWOAAXQFBU-IWDIQUIJSA-N	194.322	1.421	0	50	ADAA	
C[C@@H]1CCCN([C@H]2CCCNC2)C1	112940618	CJWRVRINIMDENH-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	in-vitro
Cc1cc(C=O)cc(C)c1C(=O)O	114183633	IZLUAIAAIWYAHL-UHFFFAOYSA-N	178.187	1.814	0	50	ADAA	
O=C(O)c1ccn2ccncc12	142533996	HXNHJQXAQCRRHN-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
Nc1cn(C2CC2)nc1C1CC1	238649477	JGJAMGXHPFYLRU-UHFFFAOYSA-N	163.224	1.678	0	50	ADAA	
N[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@H]21	521398820	GAZUXWZBUWKWSE-FXBDTBDDSA-N	179.650	1.937	0	50	ADAA	in-vitro
N[C@@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1	1857783974	XEIKUZBPQQHKCG-ZOZBQHSOSA-N	151.253	1.770	0	50	ADAA	
N[C@H](CC(=O)O)c1ccc(Cl)cc1	50678	BXGDBHAMTMMNTO-MRVPVSSYSA-N	199.637	1.815	0	50	ADAA	in-vitro
COC(=O)c1cc(C)ccc1O	162965	JQYUQKRFSSSGJM-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C)[nH]1	337377	RIUNZXNCMZMRMP-UHFFFAOYSA-N	153.181	1.500	0	50	ADAA	in-vitro
O=C(O)[C@@H]1O[C@H]1c1ccccc1	488418	HALONVPKHYIEQU-JGVFFNPUSA-N	164.160	1.211	0	50	ADAA	in-vitro
CC[C@@]1(C)C[C@H](C(N)=S)CCO1	495708	NHIYLBXZECILLA-APPZFPTMSA-N	187.308	1.868	0	50	ADAA	
N[C@H](CC(=O)O)Cc1ccccc1	2386836	OFVBLKINTLPEGH-VIFPVBQESA-N	179.219	1.031	0	50	ADAA	in-vitro
COC(=O)CCP(=O)(OC)OC	2508343	DUCGXDQPWFCMNZ-UHFFFAOYSA-N	196.139	1.035	0	50	ADAA	
COc1cc(OC)c(C(=O)O)cc1C	2525472	WQBKBHAIWAXLPZ-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	
O=Cc1cccc2c1OCC2	4277231	CLXXUGOCVBQNAI-UHFFFAOYSA-N	148.161	1.434	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](O)[C@H](C)C1	4786888	CKPQAKDCQGMTSO-BWZBUEFSSA-N	128.215	1.803	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C2CC2)[nH]n1	6658372	KGGGSOGFJKVURE-UHFFFAOYSA-N	180.207	1.464	0	50	ADAA	in-vitro
COc1cc(F)cc(C(=O)O)c1	12471621	WUHJSLPINVJGPW-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
NC(=O)C1(c2ccc(Cl)cc2)CC1	12978765	VBXQDCQEXJOOHO-UHFFFAOYSA-N	195.649	1.857	0	50	ADAA	
CCOc1cccnc1NC	19015206	USCKALXXIXVIJN-UHFFFAOYSA-N	152.197	1.522	0	50	ADAA	in-vitro
CC[C@@H](NC)c1cccnc1	19091644	JTPWXPRSUHUPPR-SECBINFHSA-N	150.225	1.752	0	50	ADAA	in-vitro
CC(=O)OCc1ccncc1C	32252758	CEWMIVBWLKCOMW-UHFFFAOYSA-N	165.192	1.453	0	50	ADAA	
CN(C)C(=O)c1cc(F)ccc1N	36882895	LSXZWDBINMAGOI-UHFFFAOYSA-N	182.198	1.110	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OCCN2	39239976	HHFJHCXBGHXHLU-UHFFFAOYSA-N	149.193	1.799	0	50	ADAA	in-vitro
Cc1nc2cc(CN)ccc2[nH]1	45238558	XFMATJBLGFMLBT-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	in-vitro
Fc1cc(N2CCOCC2)ccn1	227639501	ALUCTPYLNUYQLL-UHFFFAOYSA-N	182.198	1.057	0	50	ADAA	
NC[C@@H]1CC[C@@H]2COCC[C@H]2C1	723648820	DFLXPSVBJCHALK-KXUCPTDWSA-N	169.268	1.398	0	50	ADAA	
CC(C)C[C@@H]1CCOCCN1	1772799809	QCSHXTSDGXXHQN-VIFPVBQESA-N	157.257	1.411	0	50	ADAA	
O=C(O)C1(c2ccccc2)CC1	155890	IWWCCNVRNHTGLV-UHFFFAOYSA-N	162.188	1.803	0	50	ADAA	
CC[C@@H](C)C(C)(CO)CO	393571	MSRXHJALEMAKGB-SSDOTTSWSA-N	146.230	1.023	0	50	ADAA	
CC[C@@H](C)CO	1586738	QPRQEDXDYOZYLA-RXMQYKEDSA-N	88.150	1.025	0	50	ADAA	endogenous,in-man
CC(=O)Nc1ccc(OCCO)cc1	2163750	PVKHXJDOHVTKKC-UHFFFAOYSA-N	195.218	1.016	0	50	ADAA	in-vitro
CC(C)C1=NCCS1	5452729	HTSOMKXWOBFXMF-UHFFFAOYSA-N	129.228	1.788	0	50	ADAA	
CCC[C@H](C)NCC	19091326	MVAOLFCQWQECDS-ZETCQYMHSA-N	115.220	1.785	0	50	ADAA	in-vitro
Cc1cc(C)nc(N)c1	19118456	BRBUBVKGJRPRRD-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vivo
CCN(CC)[C@H](CN)c1ccco1	19735624	XIBTZZUXZNNSTP-SECBINFHSA-N	182.267	1.621	0	50	ADAA	in-vitro
Cc1cccc2ccc(=O)[nH]c12	26474730	XXPVCQMOIBCSDT-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
CCc1c[nH]nc1C1CCNCC1	67724318	IXHYTVLKDQGAJT-UHFFFAOYSA-N	179.267	1.439	0	50	ADAA	
CN[C@H](C)[C@H](O)c1cccc(F)c1	77270725	DGHFNCMIOMIHDW-XCBNKYQSSA-N	183.226	1.467	0	50	ADAA	
FC(F)(F)c1cccnn1	86005492	VVQHIHPZHJQYEY-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	in-vitro
COC(=O)C[C@]1(N)CCCC[C@@H]1C	86851474	RUVZBTIAPZOJOK-WCBMZHEXSA-N	185.267	1.457	0	50	ADAA	
COc1ncc(O)cc1Cl	90411267	CXSPUXIQVANWJK-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	in-vitro
Cc1csc2[nH]ccc(=O)c12	97437119	BVZZRGUNWGHTJZ-UHFFFAOYSA-N	165.217	1.898	0	50	ADAA	
CNC(=O)[C@H]1CC[C@@H](C(F)(F)F)C1	306301207	ZFNXMJOWQPJVDW-NTSWFWBYSA-N	195.184	1.711	0	50	ADAA	
NCCC[C@@H]1CC1(Cl)Cl	334163842	MVFBASJLEUSPIM-RXMQYKEDSA-N	168.067	1.919	0	50	ADAA	
CCc1n[nH]cc1C(=O)NCC1CC1	615402478	PPKNEJAPBATIDI-UHFFFAOYSA-N	193.250	1.112	0	50	ADAA	
Nc1ccc(O)c2ncccc12	120515	YDEUKNRKEYICTH-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	in-vivo
C[C@@H]1CCCN(C2CCNCC2)C1	299465	HOMQMBUOTAUPAK-SNVBAGLBSA-N	182.311	1.470	0	50	ADAA	in-vitro
O=C(NC[C@@H]1CCCO1)c1ccco1	409449	BKBQOOKDTBQMRK-QMMMGPOBSA-N	195.218	1.188	0	50	ADAA	
C1=CCCC1	1680735	LPIQUOYDBNQMRZ-UHFFFAOYSA-N	68.119	1.727	0	50	ADAA	in-vitro
CC(=O)c1cccc(F)n1	1732272	FUQLSKITBLFONX-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	
Nc1cc(F)c(F)cc1O	2243122	TVVXWABORGVGEC-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
CCc1ccc(C(N)=O)cc1	2566186	YKFAFWKDOSYQIP-UHFFFAOYSA-N	149.193	1.348	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(F)c1O	2586021	GWOOBUWKTOCYKY-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
NC1CCCCCC1	3797742	VXVVUHQULXCUPF-UHFFFAOYSA-N	113.204	1.668	0	50	ADAA	in-vitro
CCNC(=O)c1cccc(N)c1	3888177	QZANFTCIVRHFRG-UHFFFAOYSA-N	164.208	1.019	0	50	ADAA	in-vitro
C[C@H](N)c1ccccc1	6030374	RQEUFEKYXDPUSK-ZETCQYMHSA-N	121.183	1.706	0	50	ADAA	endogenous,in-man
NCc1ccnc(N2CCCCC2)c1	12370420	APBVSDZLGYOBBW-UHFFFAOYSA-N	191.278	1.531	0	50	ADAA	in-vitro
O=C(O)C1CCSCC1	12370680	SCKSQOIXSGPVJS-UHFFFAOYSA-N	146.211	1.214	0	50	ADAA	in-vitro
NCCOc1cccc(Cl)c1	12428743	SKLZUIZCCAYHOB-UHFFFAOYSA-N	171.627	1.678	0	50	ADAA	in-vitro
O=[N+]([O-])/C=C/c1cccnc1	13227015	HIXBXAXEKNYDHU-HWKANZROSA-N	150.137	1.329	0	50	ADAA	in-vitro
CCNCc1noc(C2CCC2)n1	19090805	VPCZENLSAGIQOF-UHFFFAOYSA-N	181.239	1.447	0	50	ADAA	in-vitro
Cc1cnc(Cl)c(O)c1	21981922	XEDIIPSWUBXIAY-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
OC[C@H]1CCCCCC[C@@H]1O	34303161	FIIMYZAPDBDGHR-BDAKNGLRSA-N	158.241	1.310	0	50	ADAA	
O[C@H](c1cccnc1)C(F)(F)F	34408294	LHXKPHQPUHHFQW-ZCFIWIBFSA-N	177.125	1.677	0	50	ADAA	in-vitro
Nc1nccc(Cl)c1C(=O)O	85221844	MLPOLUVNNXZDCD-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
CN1CCc2ccc(O)cc21	113108165	LNWRQPDKMNMPME-UHFFFAOYSA-N	149.193	1.385	0	50	ADAA	
Cc1csc2c1NC(=O)CC2=O	113652990	CFNQDELKWADFQO-UHFFFAOYSA-N	181.216	1.581	0	50	ADAA	
C[n+]1ccc(N2CCCCC2)cc1	138286815	OYBAJKCHLMESPB-UHFFFAOYSA-N	177.271	1.501	0	50	ADAA	
Cn1c(=O)sc2ccc(N)cc21	217403385	HHAQCRFESSVDBG-UHFFFAOYSA-N	180.232	1.182	0	50	ADAA	
C1[C@H]2[C@H]3[C@H]4C[C@H]5[C@@H]3[C@H]2[C@@H]5[C@H]14	253588527	GPLOHOZBMBZPHM-LMHRDJMSSA-N	132.206	1.764	0	50	ADAA	
CC1(C)[C@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	257358732	WBSZSZBRISWNDQ-HGQQYVGVSA-N	194.274	1.186	0	50	ADAA	
C1C[C@H]2O[C@H]2CC[C@@H]2C[C@H]12	536949677	JXZWFEFBDGBUGO-OJOKCITNSA-N	138.210	1.964	0	50	ADAA	
CC1(C(=O)Nc2cccc(=N)[nH]2)CC1	2325808751	LOXPCFOPRYSWTG-UHFFFAOYSA-N	191.234	1.233	0	50	ADAA	
c1cncc(Cn2cccc2)c1	74128	PJVWPGGKILHMKW-UHFFFAOYSA-N	158.204	1.931	0	50	ADAA	in-vitro
O=C(O)Cc1ccccc1C(=O)O	265888	ZHQLTKAVLJKSKR-UHFFFAOYSA-N	180.159	1.012	0	50	ADAA	biogenic,in-vitro
O=C(O)C1Cc2ccccc2C1	337835	XUDCMQBOWOLYCF-UHFFFAOYSA-N	162.188	1.486	0	50	ADAA	in-vitro
CNC(=O)Nc1ccccc1C	395274	YEHMKQZZSLVLEM-UHFFFAOYSA-N	164.208	1.746	0	50	ADAA	
NC(=O)CSCc1ccccc1	396245	SSAAMOPNNPAZDB-UHFFFAOYSA-N	181.260	1.405	0	50	ADAA	
CCc1ccccc1NC=O	396341	VKHKSOMMWYPNGI-UHFFFAOYSA-N	149.193	1.817	0	50	ADAA	
Cc1cc(N)nc(C(F)(F)F)n1	1685343	DPJHXJVFHPVGKF-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	
C[C@@H](O)Cc1ccccc1	2046115	WYTRYIUQUDTGSX-MRVPVSSYSA-N	136.194	1.610	0	50	ADAA	in-vitro
CCn1ncc(/C=C/C(=O)O)c1C	2389262	YUDAQQKQCULJEW-SNAWJCMRSA-N	180.207	1.309	0	50	ADAA	
CNC(C1CC1)C1CC1	2559667	UUBORRNHRKSVNH-UHFFFAOYSA-N	125.215	1.394	0	50	ADAA	in-vitro
C1CC([C@H]2CCCN2)C1	3732437	LOYAIHRKONEJEX-MRVPVSSYSA-N	125.215	1.539	0	50	ADAA	in-vitro
C[C@@H]1CCCCN1c1nnc(N)s1	3913697	SUEKEBZZJTVYHM-ZCFIWIBFSA-N	198.295	1.499	0	50	ADAA	
O=C1N[C@H](Cc2ccccc2)CO1	4284392	OJOFMLDBXPDXLQ-SECBINFHSA-N	177.203	1.338	0	50	ADAA	biogenic,in-vitro
CN(C)C(=O)c1cccc(O)c1	4834481	TULKODADVOEVTR-UHFFFAOYSA-N	165.192	1.094	0	50	ADAA	
CN(C)c1ccc(N)cc1Cl	5424519	AMQHNJUMJKWREE-UHFFFAOYSA-N	170.643	1.988	0	50	ADAA	
N[C@H](C(=O)O)c1ccc(Cl)cc1	6658152	QGJGBYXRJVIYGA-ZETCQYMHSA-N	185.610	1.424	0	50	ADAA	in-vitro
CN(C)C(=S)c1ccccn1	8701024	HFRPORBJWJMRIG-UHFFFAOYSA-N	166.249	1.319	0	50	ADAA	
COC(=O)CCc1cc(Cl)no1	9184133	KHVNKFJAMQCOCX-UHFFFAOYSA-N	189.598	1.434	0	50	ADAA	
Oc1noc2cc(F)ccc12	14980235	IKEBFZVFBZYVLM-UHFFFAOYSA-N	153.112	1.673	0	50	ADAA	
O=Cc1[nH]nc2cccc(C(=O)O)c12	14984559	DAPWQPGPGVUFLB-UHFFFAOYSA-N	190.158	1.074	0	50	ADAA	in-vitro
COc1ccnc(Br)n1	15021690	OHOBULDCIMBMDH-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
Nc1c(Cl)cc(Cl)c[n+]1[O-]	15781532	VDBNESKDIWGFGO-UHFFFAOYSA-N	179.006	1.209	0	50	ADAA	
Cc1cc([C@H]2CCCN2)no1	20281418	QHCHHBRSMFGRQX-SSDOTTSWSA-N	152.197	1.408	0	50	ADAA	in-vitro
CCCn1nc(C)c(CO)c1C	26545616	MAZLEIJFGMDWCL-UHFFFAOYSA-N	168.240	1.402	0	50	ADAA	
CCn1cc(Cl)cn1	34925003	UKWSJLUHXRFELF-UHFFFAOYSA-N	130.578	1.556	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)cn1	39088656	KCMBKUFSDZMQEM-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
Nc1cc(F)ccc1C=O	44564180	KTVIOYDHBGVZSL-UHFFFAOYSA-N	139.129	1.220	0	50	ADAA	in-vitro
Clc1ccc([C@@H]2NCCO2)cc1	49805880	CCIILNOBNOHYOX-SECBINFHSA-N	183.638	1.958	0	50	ADAA	
O=C(O)C[C@@H]1COc2cc(O)ccc21	59570275	XGXRWHAYNFAHBM-ZCFIWIBFSA-N	194.186	1.343	0	50	ADAA	in-vitro
Nc1nc(F)ccc1Br	71256080	XXBLSNSKEMYEQF-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	
COc1ccc2c(c1)C[C@H](N)CS2	74243286	JWKGMNODNVRFFQ-QMMMGPOBSA-N	195.287	1.671	0	50	ADAA	in-vitro
Clc1n[nH]c2cccnc12	87493335	VTZFXQIDOWNVDA-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
NC(=S)c1ccc(O)cc1	100003296	VDTNKXSVUGXUOJ-UHFFFAOYSA-N	153.206	1.026	0	50	ADAA	
NCC[C@@H]1C[C@H]2CC[C@H]1C2	101104393	HVBXSUGKPOUETE-XHNCKOQMSA-N	139.242	1.771	0	50	ADAA	in-vitro
CC1(N2CCCC2)CCNCC1	141461912	VLZSQQMKOKWEFT-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	
C[C@H]1C[C@H](N2CCC[C@@H](C)C2)C(=O)O1	229710806	QJXFTROFYOAUJY-UTLUCORTSA-N	197.278	1.422	0	50	ADAA	
Nc1cccc(C2(N)CCC2)c1	238627063	JFCYDKQLVZFKRW-UHFFFAOYSA-N	162.236	1.607	0	50	ADAA	
CN[C@H]1C[C@@H](OC)C12CCC2	241160581	JYKPJVYIZCJYEC-JGVFFNPUSA-N	155.241	1.163	0	50	ADAA	
CC(C)[C@@H]1NCC12CCOCC2	306630146	KNHGUFFREWBIIR-VIFPVBQESA-N	169.268	1.411	0	50	ADAA	
CNC(=O)[C@@H](C)c1ncccc1F	307462066	FTVMVGQVGLKOHK-LURJTMIESA-N	182.198	1.070	0	50	ADAA	
c1n[nH]cc1C1CCC1	334163818	JKZYXRFQHRMMKY-UHFFFAOYSA-N	122.171	1.677	0	50	ADAA	
Cc1cc(=O)n(-c2ccccc2)n1C	61044	VEQOALNAAJBPNY-UHFFFAOYSA-N	188.230	1.484	0	50	ADAA	biogenic,world
O=C(O)c1cnccc1S	334995	QXGWKRJJEODSIZ-UHFFFAOYSA-N	155.178	1.069	0	50	ADAA	in-vitro
CC[C@H](CCC(C)C)C(N)=O	1852387	MXZJHUFPDPEROD-MRVPVSSYSA-N	157.257	1.934	0	50	ADAA	
CCOC(=O)c1cc(OC)ccc1O	2566172	QFDVMOCQOGCDKA-UHFFFAOYSA-N	196.202	1.578	0	50	ADAA	in-vitro
O=C(NC1CCCC1)C(F)(F)F	2742093	AVTGJGIQCGIZLJ-UHFFFAOYSA-N	181.157	1.608	0	50	ADAA	
Cc1ccccc1NC(N)=S	3127430	ACLZYRNSDLQOIA-UHFFFAOYSA-N	166.249	1.651	0	50	ADAA	in-vitro
O=C1CCn2ccc3cccc(c32)N1	3628414	PWAGBXSIUSOETB-UHFFFAOYSA-N	186.214	1.984	0	50	ADAA	
O=CO[C@H]1C[C@@H]2CC[C@H]1C2	3861388	SGXIEZNAOCVSKO-CSMHCCOUSA-N	140.182	1.348	0	50	ADAA	
O=C(O)c1ccc(-n2cccc2)nc1	3884061	GXLGOBAHBJQAJB-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
COc1cccc2c1CC[C@@H]2N	8699615	JMXMRMSUOHVHOF-VIFPVBQESA-N	163.220	1.641	0	50	ADAA	in-vitro
Cc1cc(C)c2c(c1)NC(=O)CO2	9189734	HXZLAUWTVQHBAA-UHFFFAOYSA-N	177.203	1.634	0	50	ADAA	
C[C@@H](N)Cc1cn2ccsc2n1	11628469	CBKBSKDIGTWNBO-ZCFIWIBFSA-N	181.264	1.286	0	50	ADAA	in-vitro
C[C@@H](Oc1ccccc1Cl)C(N)=O	12380312	QHBZNQNBFUIDQR-ZCFIWIBFSA-N	199.637	1.593	0	50	ADAA	
Cc1ccc(CN2CCN(C)CC2)o1	19633933	JUJADIVIEFWSQK-UHFFFAOYSA-N	194.278	1.335	0	50	ADAA	
CC(=O)c1ccc(F)c(N)c1	21985959	LUKSDHOQKVTGGT-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
CC(=O)c1cnc2ccccn12	34726173	GVIYJQYRNBCBJR-UHFFFAOYSA-N	160.176	1.537	0	50	ADAA	in-vitro
COC(=O)Cc1cc(F)cc(F)c1	71792981	YBJMEHGTPXJXHZ-UHFFFAOYSA-N	186.157	1.680	0	50	ADAA	in-vitro
Clc1nc2ncccc2o1	77054732	UCXLYNLRJWXAIR-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	in-vitro
Brc1cc2[nH]ncc2cn1	80441531	PGKALOYNTWMFKJ-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
COc1cccc2ncc(N)cc12	91692897	MRYAIYLNPHLPAY-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
COC(=O)C1CC2(C1)CC(F)(F)C2	95742877	NMHRSPYFJMDXJG-UHFFFAOYSA-N	190.189	1.985	0	50	ADAA	
OCCC1CC(F)(F)C1	95930110	GDHPGAARGJPJSC-UHFFFAOYSA-N	136.141	1.414	0	50	ADAA	in-vitro
C[C@]1(N)CCC(F)(F)C1	213576382	KDRXWGKMPVQOAB-YFKPBYRVSA-N	135.157	1.523	0	50	ADAA	
Oc1c(C(F)(F)F)ccnc1F	238724764	KSRZJYRAPJWIIX-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
FC(F)(F)CCC1CNC1	306474587	MWNQQVLOTBMZQP-UHFFFAOYSA-N	153.147	1.548	0	50	ADAA	
FC1=CCCN(Cc2c[nH]cn2)C1	306801505	RDEPYCZAKPVREF-UHFFFAOYSA-N	181.214	1.469	0	50	ADAA	
NC1CC(CC(F)(F)F)C1	307406945	GKBXEDOEDFGSOH-UHFFFAOYSA-N	153.147	1.676	0	50	ADAA	
CSc1cnc(C=O)s1	584880066	YUNUUKTXZKFFAU-UHFFFAOYSA-N	159.235	1.678	0	50	ADAA	
Cc1nc([C@@H]2CC23CCOCC3)n[nH]1	690079443	XGHCKXHCRDWHTP-QMMMGPOBSA-N	193.250	1.397	0	50	ADAA	
C=CC(=O)Nc1cccc2c1OCC2	1335861090	ZAIHJURBNWYSAE-UHFFFAOYSA-N	189.214	1.746	0	50	ADAA	
Cn1ncc(N)c1CCC(F)(F)F	1536106013	BAHVRUKGRRNNKA-UHFFFAOYSA-N	193.172	1.497	0	50	ADAA	
Oc1cc(-c2ccccc2)[nH]n1	133300	YLHCQNBWOZXHIR-UHFFFAOYSA-N	160.176	1.782	0	50	ADAA	in-vitro
COC(=O)c1cncc(C)c1	161631	KQILMMLAGGFMCM-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
CCC[C@@H]1CCCC(=O)O1	391824	FYTRVXSHONWYNE-SSDOTTSWSA-N	142.198	1.882	0	50	ADAA	endogenous,in-man
OCCc1cccc(F)c1	395551	MZNBGEKFZCWVES-UHFFFAOYSA-N	140.157	1.361	0	50	ADAA	in-vitro
COc1ccccc1NC(=O)NO	396766	COMLPHNLUWETPU-UHFFFAOYSA-N	182.179	1.206	0	50	ADAA	
CC(=O)CC(=O)Nc1cccc(C)n1	564004	RCUFPCZPNROCFP-UHFFFAOYSA-N	192.218	1.308	0	50	ADAA	
Cc1cc(N)cc2cn[nH]c12	1235099	GLPNKPFVJHRZDB-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	
O=C1CC2CCC1CC2	1709960	VEPYQCZRVLNDBC-UHFFFAOYSA-N	124.183	1.766	0	50	ADAA	in-vitro
Cc1ccc([C@@H](O)C(=O)O)cc1	1715277	SFGURAWGCAPHON-MRVPVSSYSA-N	166.176	1.113	0	50	ADAA	in-vitro
Cc1n[nH]c(C)c1C	2168425	HUVAAOZUPLEYBH-UHFFFAOYSA-N	110.160	1.335	0	50	ADAA	in-vitro
N=C1CN2Cc3ccccc3C2=N1	4933787	GVTCNNRCPBDPGQ-UHFFFAOYSA-N	171.203	1.240	0	50	ADAA	
Cc1[nH]c(=O)ccc1Br	12471887	UJHCRBDEJPQFIA-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
Cc1cccc2nc(CN)cn12	14807822	FLWNBGDEYAEUQS-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	in-vitro
CC[C@H](C)CC(=N)N	19089834	MONVAZUNBHXPRN-YFKPBYRVSA-N	114.192	1.359	0	50	ADAA	
Nc1ccc(F)c(C(=O)O)c1F	19616291	ORSUTLAFOCNIDY-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](N(C)CCN(C)C)C1	19642222	DLTSRPPQOXORJH-GHMZBOCLSA-N	184.327	1.668	0	50	ADAA	
CC1CCN(C[C@@H]2CCCNC2)CC1	20270212	XOZOEASNBZIJBW-GFCCVEGCSA-N	196.338	1.718	0	50	ADAA	in-vitro
Cc1cocc(C)c1=O	32149968	TYNBCLRVUQVAEV-UHFFFAOYSA-N	124.139	1.257	0	50	ADAA	
Sc1nc2ccncc2s1	34215874	VHVPVAPCPMORFK-UHFFFAOYSA-N	168.246	1.980	0	50	ADAA	
O=C(O)c1sncc1Cl	62716011	ATQDAONQAQHTEM-UHFFFAOYSA-N	163.585	1.495	0	50	ADAA	
Cc1nc(NC(N)=S)nc(C)c1C	95952711	LODBGIQYHAHDOL-UHFFFAOYSA-N	196.279	1.057	0	50	ADAA	
OC1=CCCC1	101195794	NWZXFAYYQNFDCA-UHFFFAOYSA-N	84.118	1.612	0	50	ADAA	
N[C@H]1CCNC[C@@H]1c1ccccc1	204219482	DOJORIDZMVYZRG-MNOVXSKESA-N	176.263	1.091	0	50	ADAA	
Oc1cc2c(cc1F)CCNC2	212274930	GTBACGNJBJHFNC-UHFFFAOYSA-N	167.183	1.177	0	50	ADAA	
OCc1cc(F)nc(C(F)(F)F)c1	238721920	JEQLJDKTRLHZCA-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
NC1([C@@H]2CCCO2)CCC1	257871509	AHWDERNMTHUBSY-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
COC(=O)[C@H]1c2c[nH]nc2CC[C@H]1C	260944586	OGCJIZYOKGEOOS-HZGVNTEJSA-N	194.234	1.249	0	50	ADAA	
C[C@]1(N)C[C@@H]1C(F)(F)F	307301604	XTUNEDRRBFLRLU-IMJSIDKUSA-N	139.120	1.286	0	50	ADAA	
c1nc(CNC2CSC2)cs1	307642788	MVWCHJZVUUAWAQ-UHFFFAOYSA-N	186.305	1.348	0	50	ADAA	
CC[S@@](=N)(=O)C(C)C	536959057	WOPSMXKFEWHMCM-MRVPVSSYSA-N	135.232	1.461	0	50	ADAA	
FC(F)[C@@H]1CNCC12CC2	675050687	HVMUNYATNLIADN-YFKPBYRVSA-N	147.168	1.251	0	50	ADAA	
CC1(C)CCCO[C@H]1CCN	1554770921	OJHFXJYQQCFGOQ-QMMMGPOBSA-N	157.257	1.540	0	50	ADAA	
CC1(C)OCc2cc(CN)ccc21	1857783709	TWKDTISMIQLZHL-UHFFFAOYSA-N	177.247	1.911	0	50	ADAA	
C[C@@H](O)c1ccco1	164797	UABXUIWIFUZYQK-RXMQYKEDSA-N	112.128	1.333	0	50	ADAA	biogenic,in-vitro
COc1cc(C(=O)O)ccc1O	338275	WKOLLVMJNQIZCI-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	endogenous,in-man
OCc1cccc2cccc(CO)c12	392645	DINZUYYYXDLSJE-UHFFFAOYSA-N	188.226	1.824	0	50	ADAA	in-vitro
CSc1ccc(C(=N)N)cc1	1439407	AKPJVNWTNVZVDP-UHFFFAOYSA-N	166.249	1.693	0	50	ADAA	in-vitro
CCc1cccc(N)c1	2034642	AMKPQMFZCBTTAT-UHFFFAOYSA-N	121.183	1.831	0	50	ADAA	in-vitro
Cc1cc(CO)ccc1F	2382076	ULNDTGZJRKQCQY-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
C[C@H](CO)OC[C@@H](C)OC(C)(C)C	2557012	GYIXQTJAIAZSHP-RKDXNWHRSA-N	190.283	1.587	0	50	ADAA	
Nc1ncn(Cc2cccc(F)c2)n1	2558436	ZPGFBVGIPURWSG-UHFFFAOYSA-N	192.197	1.048	0	50	ADAA	
O=Cc1cc(F)cc(F)c1F	2575064	RQUNVQGCKIBORD-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	in-vitro
COc1cccc(C[C@H](C)N)c1	6021022	VEJWNIYARKAHFI-QMMMGPOBSA-N	165.236	1.585	0	50	ADAA	in-vivo
CC/C=C\CC(=O)OCC	14438654	VTSFIPHRNAESED-WAYWQWQTSA-N	142.198	1.906	0	50	ADAA	endogenous,in-man
NNc1nccc2ccccc12	14988519	IOOUWJDACLDFNP-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	
CC(C)N1CCCC[C@H]1CCN	15635557	XFKFFPYPUQJYSW-JTQLQIEISA-N	170.300	1.598	0	50	ADAA	in-vitro
C[C@H](CCO)C(F)(F)F	16920503	JHKAMWUCXKBJBI-SCSAIBSYSA-N	142.120	1.567	0	50	ADAA	
CC(C)C[C@H](O)CC(C)(C)O	17407803	ITUSHZAINIWHAL-QMMMGPOBSA-N	160.257	1.554	0	50	ADAA	
Oc1ccc(CN2CCOCC2)cc1	19634435	QTBUQGNJOPTFNW-UHFFFAOYSA-N	193.246	1.224	0	50	ADAA	
N[C@H]1C(=O)Nc2ccc(Cl)cc21	19944141	FNQAGSCDABCRHM-SSDOTTSWSA-N	182.610	1.292	0	50	ADAA	in-vitro
Cn1cc(Cl)cn1	34165580	PGNUBDXGTOZIHC-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
OCC1CCN(c2ccccc2)CC1	35633019	TXXOCHYAPLXLKC-UHFFFAOYSA-N	191.274	1.895	0	50	ADAA	in-vitro
CN(C)CC[C@@H](O)c1ccc(F)cc1	41144807	HXKHYYJUHCVYMI-LLVKDONJSA-N	197.253	1.811	0	50	ADAA	
CCC1(CC)COCCO1	59849093	ONNDGYXYNGPSJT-UHFFFAOYSA-N	144.214	1.592	0	50	ADAA	
Cc1cccc(C2(CN)COC2)c1	74306985	VVCNZYNFFLVGJU-UHFFFAOYSA-N	177.247	1.222	0	50	ADAA	
CNCCCCc1cnccn1	96027070	KDSAIISYRWBIPE-UHFFFAOYSA-N	165.240	1.019	0	50	ADAA	
COc1nc(Cl)ccc1F	118074057	IWLWESBSDFTASC-UHFFFAOYSA-N	161.563	1.883	0	50	ADAA	
CCC(F)(F)CCN	213541909	RLXIOYLAADBLTI-UHFFFAOYSA-N	123.146	1.381	0	50	ADAA	
OC[C@@H]1[C@H]2CCCC[C@H]21	238665454	GZLMTRILKYKTOK-JIGDXULJSA-N	126.199	1.415	0	50	ADAA	
CNc1cccc(OC)c1C(=O)OC	616568578	UNYNRJJZVYDEMV-UHFFFAOYSA-N	195.218	1.524	0	50	ADAA	
COC(=O)c1cc(Cl)ccc1O	154587	KJWHRMZKJXOWFC-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
Cc1nc2n(C)c3ccccc3n2n1	266103	MDVNBGVBLPLUJZ-UHFFFAOYSA-N	186.218	1.529	0	50	ADAA	
O=C1CS[C@@H](c2ccccc2)N1	296728	ZMOOFKQWPDBUEM-VIFPVBQESA-N	179.244	1.548	0	50	ADAA	
Cc1cc(C)[n+]2cccc(O)c2n1	300827	QQTFUUWRTCNLLD-UHFFFAOYSA-O	175.211	1.143	0	50	ADAA	in-vitro
CC(C)(C)c1cc(N)ccn1	331970	CHJHJHNACZQLTN-UHFFFAOYSA-N	150.225	1.961	0	50	ADAA	in-vitro
C1CC[C@H]2OCOC[C@H]2C1	397829	HCKOFNAZWWTBQN-HTQZYQBOSA-N	142.198	1.550	0	50	ADAA	
Fc1cnc(Cl)nc1Cl	1696262	WHPFEQUEHBULBW-UHFFFAOYSA-N	166.970	1.923	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(CN)cc1	2386139	AWRGRDOODISXNB-UHFFFAOYSA-N	164.208	1.104	0	50	ADAA	in-vitro
OCc1cc(Cl)cnc1F	2539928	NBGVSDKQZOVTNV-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
Nc1cccc(C(=O)NC2CC2)c1	3888927	XTQFXSVIFJUEAP-UHFFFAOYSA-N	176.219	1.161	0	50	ADAA	
c1ccc2cc(C3=NCCN3)ncc2c1	3995346	ZXRSVNHYTSSFMN-UHFFFAOYSA-N	197.241	1.585	0	50	ADAA	in-vitro
CC(C)(CN)CN1CCCCCC1	4287508	SUDFIJJDSKVMSO-UHFFFAOYSA-N	184.327	1.847	0	50	ADAA	in-vitro
C[C@@H](CO)OCc1ccccc1	14679769	BWCRDMRLKBPUTD-VIFPVBQESA-N	166.220	1.584	0	50	ADAA	in-vitro
C[C@H](CO)OCc1ccccc1	14679771	BWCRDMRLKBPUTD-SECBINFHSA-N	166.220	1.584	0	50	ADAA	in-vitro
Cn1nc(CN)c2c(Cl)cccc21	19092974	UGHJGGLJSVXACJ-UHFFFAOYSA-N	195.653	1.685	0	50	ADAA	in-vitro
CC[C@@](C)(NN)c1ccccc1	19168495	HZGVKCYBKIJIRS-SNVBAGLBSA-N	164.252	1.775	0	50	ADAA	
CCCCCN1CCNCC1	19402624	MJWWNBHUIIRNDZ-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	in-vitro
Cc1ccc([C@H](CN)N(C)C)cc1	19735750	BBSADQGXHDVVCU-NSHDSACASA-N	178.279	1.556	0	50	ADAA	in-vitro
NC(=O)C[C@@H]1CC[C@H]2CCC[C@H]12	25624443	FUPBFYBKGHLGFD-VGMNWLOBSA-N	167.252	1.688	0	50	ADAA	
CCCC(F)(F)C(=O)OCC	31829498	DTSUJYXUELDNPL-UHFFFAOYSA-N	166.167	1.985	0	50	ADAA	
O=C1CC(=O)CC(c2ccoc2)C1	40448139	NMPOXKDKNJQVPU-UHFFFAOYSA-N	178.187	1.685	0	50	ADAA	
O=Cc1cc(Br)no1	40448372	RXGNLDFDLLMAJZ-UHFFFAOYSA-N	175.969	1.250	0	50	ADAA	in-vitro
O=c1[nH]cccc1C1CC1	72231354	AUNWUONIFCPUOD-UHFFFAOYSA-N	135.166	1.252	0	50	ADAA	in-vitro
O=C(O)CCc1ccc(F)nc1	95836357	YSRWQGSUXGWTHB-UHFFFAOYSA-N	169.155	1.238	0	50	ADAA	in-vitro
CN(C)c1ccc(C(=O)O)cc1C=O	196073989	IFCCGEMBQPFLBX-UHFFFAOYSA-N	193.202	1.263	0	50	ADAA	
C[C@@H]1C[C@H]1CCCN	231215070	GKLACXGCVNIJIX-RNFRBKRXSA-N	113.204	1.381	0	50	ADAA	
O[C@H]1C[C@H](OCc2ccccc2)C1	238672012	ZGSDRBWWICYJBU-PHIMTYICSA-N	178.231	1.727	0	50	ADAA	
COc1ccc([C@@H](C)O)c(OC)n1	306547794	GCUBJWFVFSZDJR-ZCFIWIBFSA-N	183.207	1.152	0	50	ADAA	
Cc1cc(C)cc([C@H]2C[C@H]2C(N)=O)c1	1857801013	ZMQWPLCCQWVQPK-GHMZBOCLSA-N	189.258	1.892	0	50	ADAA	
O=C(O)[C@H](O)c1cccc(Cl)c1	135782	SAMVPMGKGGLIPF-SSDOTTSWSA-N	186.594	1.458	0	50	ADAA	in-vitro
COCC(=O)NCc1ccc(F)cc1	326586	GDVSAXILJSAQOC-UHFFFAOYSA-N	197.209	1.088	0	50	ADAA	
CCO[C@@H]1CCCCC1=O	395607	WBPWDGRYHFQTRC-MRVPVSSYSA-N	142.198	1.535	0	50	ADAA	in-vitro
CC1=C[C@@H](C)C(=O)N(C)C(C)=C1	1721921	ICBFYUMYWPGHSH-MRVPVSSYSA-N	165.236	1.945	0	50	ADAA	
CCCCCS(=O)(=O)CC	2172939	LCGJGVKAKOQMHO-UHFFFAOYSA-N	164.270	1.611	0	50	ADAA	
CCCN(CCC)C1CCNCC1	2529142	TUANAYXZRKSRCV-UHFFFAOYSA-N	184.327	1.860	0	50	ADAA	in-vitro
Cc1cc(N)n([C@@H](C)C2CC2)n1	4487630	WWUFXXHXBBRKJV-ZETCQYMHSA-N	165.240	1.745	0	50	ADAA	in-vitro
CNC(=O)[C@H](C)Oc1ccccc1	5515499	XOXFZAQTRLLIST-QMMMGPOBSA-N	179.219	1.200	0	50	ADAA	
CCOC[C@@H]1CCCNC1	12137866	HOSUXBKDVIAMEG-MRVPVSSYSA-N	143.230	1.023	0	50	ADAA	in-vitro
Cc1ccnc(Br)c1N	12496049	RQGNAHOAQQVKDE-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
NC(=S)Nc1cc(F)cc(F)c1	12505974	HDQWFHUGMKRYIN-UHFFFAOYSA-N	188.202	1.620	0	50	ADAA	in-vitro
CCOc1ccc(N)cc1C	14630468	AEOOTFBLNLIOJB-UHFFFAOYSA-N	151.209	1.976	0	50	ADAA	in-vitro
O=c1cnc2cc(Cl)ccc2[nH]1	15020548	SJAZZQLTKBYDHN-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
CC(C)SCCCN	20396480	QGGKLVUTHRMLGV-UHFFFAOYSA-N	133.260	1.477	0	50	ADAA	in-vitro
CC1(CN)CCCCC1	26896291	GFTCKTJDXXDHLH-UHFFFAOYSA-N	127.231	1.916	0	50	ADAA	in-vitro
CN(C)CC[C@@H](O)c1cccc(F)c1	53986461	UHXKJBNUUIZCOC-LLVKDONJSA-N	197.253	1.811	0	50	ADAA	
COc1c(Cl)nc(N)nc1Cl	62720132	HJPXRPSGMWLORH-UHFFFAOYSA-N	194.021	1.374	0	50	ADAA	
Cc1cncc(C(F)(F)F)n1	79387531	GSEAOFBIGFCYMY-UHFFFAOYSA-N	162.114	1.804	0	50	ADAA	
Fc1cnc(C(F)(F)F)cn1	85667190	LDFYMGRDKCHQRZ-UHFFFAOYSA-N	166.077	1.635	0	50	ADAA	
Cn1ncc2c1CCC[C@H]2CCO	87493657	XGXFTDBRTANYKO-QMMMGPOBSA-N	180.251	1.222	0	50	ADAA	
Cc1csc(N)c1	100011375	HIJCUWLXJWHXCN-UHFFFAOYSA-N	113.185	1.639	0	50	ADAA	in-vitro
O=[S@](O)c1ccc(Cl)nc1	116245378	XKLNBCWWGSOFEL-UHFFFAOYSA-N	177.612	1.316	0	50	ADAA	
Cc1c[nH]c2cc(C(N)=O)ccc12	147715768	ZGQUVHYMFMVINZ-UHFFFAOYSA-N	174.203	1.575	0	50	ADAA	
C[C@@H]1CNC[C@](C)(C(F)F)O1	521399157	FMBDLFMQDZFLHC-IYSWYEEDSA-N	165.183	1.019	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21	536952295	VHPSMBLOFPORJW-JAJWTYFOSA-N	152.193	1.363	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@@H](N)CC[C@@H]1C(C)C	725357962	HITAPACHIIJUME-IVZWLZJFSA-N	199.294	1.559	0	50	ADAA	
Oc1ccccc1N1CCCC1	156640	ZGSBDRFDXWRZAE-UHFFFAOYSA-N	163.220	1.992	0	50	ADAA	
Cc1ccc(C(=N)N)cc1	166777	UBYXITFNZVIVDW-UHFFFAOYSA-N	134.182	1.279	0	50	ADAA	in-vitro
C1=CC[C@@H](C2OCCO2)CC1	392634	FCINGSWWEWVBLT-MRVPVSSYSA-N	154.209	1.716	0	50	ADAA	
Cc1cccc(O)c1C(=O)O	901434	HCJMNOSIAGSZBM-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	biogenic,in-vitro
CCOC(=O)[C@H]1CCC[C@H](N)C1	1668087	VALZPPHHDRBGHU-YUMQZZPRSA-N	171.240	1.067	0	50	ADAA	in-vitro
O=C(O)C(=O)c1cccs1	2141008	GIWRVUADKUVEGU-UHFFFAOYSA-N	156.162	1.015	0	50	ADAA	
OCc1cncc(Br)c1	2507201	WDVDHJLKXYCOFS-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
CC(C)NC(=O)C(F)(F)F	3123304	PZIGCYLZIFYNLY-UHFFFAOYSA-N	155.119	1.073	0	50	ADAA	
Fc1ccc(-c2nnc(S)[nH]2)cc1	17957855	YJFTVTOWNFZLSW-UHFFFAOYSA-N	195.222	1.900	0	50	ADAA	in-vitro
CN1CCC[C@H](CCC(=O)O)C1	19090698	FVKWNSIHIYFCMH-MRVPVSSYSA-N	171.240	1.193	0	50	ADAA	in-vitro
N[C@@H]1CCCN(Cc2cccnc2)C1	20479355	OJBZNCNRSNSXCX-LLVKDONJSA-N	191.278	1.005	0	50	ADAA	in-vitro
C[C@@H](N)c1ccsc1	34257193	KXCGQPCMPZULFH-RXMQYKEDSA-N	127.212	1.768	0	50	ADAA	in-vitro
C=CC(=O)OC[C@@H]1CC[C@@H]2O[C@@H]2C1	39318698	DPTGFYXXFXSRIR-HRDYMLBCSA-N	182.219	1.283	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC2(CCC1=O)CC2	45028049	ADUCMVOEOKSSOW-MRVPVSSYSA-N	196.246	1.699	0	50	ADAA	
O=C(O)[C@H]1COc2ccccc21	68585098	RBIFJUFOAYMXFE-ZETCQYMHSA-N	164.160	1.247	0	50	ADAA	in-vitro
O=C(O)c1ccnc2ccc(O)cc12	83277222	UVKYGKPXDDWMIV-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
Oc1cc2ccccc2[nH]1	100048051	JHFAEUICJHBVHB-UHFFFAOYSA-N	133.150	1.874	0	50	ADAA	in-vitro
CN(C)Cc1cc(F)cc(CO)c1	140346723	JTRWMUBSJYTETD-UHFFFAOYSA-N	183.226	1.380	0	50	ADAA	in-vitro
CNCCCCNC[C@@H]1C[C@H]1C	167565555	QRVYPWDPWFXDQE-ZJUUUORDSA-N	170.300	1.232	0	50	ADAA	
O=C(O)c1ccoc1C1CC1	170619233	DVKAHSGVCRCIJY-UHFFFAOYSA-N	152.149	1.855	0	50	ADAA	in-vitro
CC(=O)[C@H]1C[C@H]2CC[C@H]1O2	238833248	AJENGVZEIVIXKF-BWZBUEFSSA-N	140.182	1.143	0	50	ADAA	in-vitro
COc1cccc([S@](C)(=N)=O)c1	521399400	MWKKHJXJLJJQNF-GFCCVEGCSA-N	185.248	1.731	0	50	ADAA	
C[C@@H]1CCCC[C@@H]1C(=O)CN	575559735	XJXYQVOYLQZSSY-SFYZADRCSA-N	155.241	1.341	0	50	ADAA	
Cc1ccc2nonc2c1C(=O)O	1857783149	UYRQMKQDLAJVRH-UHFFFAOYSA-N	178.147	1.229	0	50	ADAA	
O=C1N=NC(C2CC2)=N1	2333053818	RLIAKNQFMPKLSN-UHFFFAOYSA-N	123.115	1.381	0	50	ADAA	
CC(=O)Oc1cccc(O)c1	2029	ZZPKZRHERLGEKA-UHFFFAOYSA-N	152.149	1.318	0	50	ADAA	biogenic,in-man
CCSc1ncccc1C(=O)O	91770	LYHPPDODTUEXAN-UHFFFAOYSA-N	183.232	1.892	0	50	ADAA	in-vitro
Nc1ccc2ncccc2c1N	107965	NQVVFKIVIFJKLA-UHFFFAOYSA-N	159.192	1.399	0	50	ADAA	in-vitro
CC(=O)Nc1ncc(Cl)s1	156474	YLRXYIGXXMJPOP-UHFFFAOYSA-N	176.628	1.755	0	50	ADAA	
NCCc1c[nH]c2c(O)cc(O)cc12	388557	LXWHQTNFZDTKBH-UHFFFAOYSA-N	192.218	1.080	0	50	ADAA	
CCCCC(CC)(CO)CO	1599309	DSKYSDCYIODJPC-UHFFFAOYSA-N	160.257	1.558	0	50	ADAA	
Cc1nnc2ccccc2n1	1677189	JUYHCYCLQJYTJE-UHFFFAOYSA-N	145.165	1.333	0	50	ADAA	
CCn1cc(/C=C/C(=O)O)cn1	2565666	PEOBEMGZOZNVGK-ONEGZZNKSA-N	166.180	1.001	0	50	ADAA	in-vitro
CCNC[C@@H]1COc2ccccc2O1	3887126	YJPHXPWNPFQMGC-SECBINFHSA-N	193.246	1.436	0	50	ADAA	in-vitro
Nc1cccc(Cl)c1O	4520808	QUIIUKFPLUUSGQ-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CN(CCC(=O)O)C1	11948602	RQIXPCWJVZXUSA-IUCAKERBSA-N	185.267	1.439	0	50	ADAA	
NCCc1coc2ccccc12	12370256	NEHYFMQXSNIAMZ-UHFFFAOYSA-N	161.204	1.934	0	50	ADAA	in-vitro
Cc1ccncc1O	13511085	WYOZXMYWGIJYSQ-UHFFFAOYSA-N	109.128	1.096	0	50	ADAA	in-vitro
Fc1cnc2[nH]ccc2c1	14400996	BALBNSFYMXBWNM-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CCOC(=O)/C=C\c1ccc(N)cc1	17302571	NRPMBSHHBFFYBF-YVMONPNESA-N	191.230	1.845	0	50	ADAA	
O=c1cc(O)c2ccccc2o1	18154848	VXIXUWQIVKSKSA-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	biogenic,in-vivo
CC(=O)CC1CC1	19088133	CTNXHXGIKSAADL-UHFFFAOYSA-N	98.145	1.376	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccnc(Cl)c1	19092799	CEOBTDBKBVPZMI-UHFFFAOYSA-N	196.637	1.627	0	50	ADAA	in-vitro
Cc1nn(CC(C)C)c(C)c1N	19869419	ZKGLHQMXSDKRPA-UHFFFAOYSA-N	167.256	1.738	0	50	ADAA	
O=C(O)[C@@H]1CCc2cc(F)ccc2O1	20357951	ZNJANLXCXMVFFI-VIFPVBQESA-N	196.177	1.604	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cc(OC)c1	22010570	QPZNMWJDXUEMOJ-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
COC(=O)[C@H](C)[C@@H](N)c1ccccc1	32302539	KVMIEZCRDGCHLN-PSASIEDQSA-N	193.246	1.496	0	50	ADAA	in-vitro
COC(=O)N[C@@H](C)Cc1ccccc1	33945241	UZVIZRITTUHWAA-VIFPVBQESA-N	193.246	1.974	0	50	ADAA	in-vitro
COC(=O)Cc1cccc(C(C)=O)c1	34087105	RHQSLFGILCXCPP-UHFFFAOYSA-N	192.214	1.605	0	50	ADAA	
COCc1ccc(CC(=O)OC)cc1	36532857	PICKHCWVNHPTSX-UHFFFAOYSA-N	194.230	1.549	0	50	ADAA	in-vitro
Cn1c(C2(N)CC2)nc2ccccc21	95836373	CZQDXJJESQMNKJ-UHFFFAOYSA-N	187.246	1.521	0	50	ADAA	
C[C@H]([C]1[CH][CH][CH][CH]1)N(C)C	100167665	GJZKNZDAVJKPOG-MRVPVSSYSA-N	136.218	1.342	0	50	ADAA	
Nc1cccc2[nH]c(Cl)nc12	204832565	YUXXSCNTHHSZJT-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	
Nc1noc2cccc(C(=O)O)c12	212742207	FCIMKUURFDDBAB-UHFFFAOYSA-N	178.147	1.108	0	50	ADAA	in-vitro
Cc1cc(C(F)F)cc(N)n1	238511670	ZBRUKZLLJLZVLV-UHFFFAOYSA-N	158.151	1.910	0	50	ADAA	
NC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1F	238563990	NGIHGQCHLLQOIL-SFYZADRCSA-N	197.184	1.554	0	50	ADAA	
C[C@@H]1[C@H](C)[C@H](C(=O)O)C[C@H]1C	257346519	OIYJXFRCEZUBTG-VGRMVHKJSA-N	156.225	1.999	0	50	ADAA	
C1C[C@H]2CC3(CC3)C[C@H]1N2	521399138	AFDYRYDHPRQWLZ-YUMQZZPRSA-N	137.226	1.681	0	50	ADAA	in-vitro
Cc1nc(-c2cc[nH]n2)nc(C)c1C	2356149074	IXIUYRWXOXVNDL-UHFFFAOYSA-N	188.234	1.792	0	50	ADAA	
OC12CC3CC(C1)CC(O)(C3)C2	162333	MOLCWHCSXCKHAP-UHFFFAOYSA-N	168.236	1.062	0	50	ADAA	in-vitro
CCN(CC)CCc1ccncc1	163340	KHPJCEUYRXYZBA-UHFFFAOYSA-N	178.279	1.966	0	50	ADAA	in-vitro
NNc1nnc(Cl)c2ccccc12	3177941	UQTJGZYAFKMABR-UHFFFAOYSA-N	194.625	1.569	0	50	ADAA	
C[C@@H](Oc1cccc(F)c1)C(=O)O	6659903	HHNWBAYKSQUOFN-ZCFIWIBFSA-N	184.166	1.678	0	50	ADAA	in-vitro
O=Cc1c[nH]nc1-c1cccs1	8701127	DDQIKYLVCQKLHT-UHFFFAOYSA-N	178.216	1.951	0	50	ADAA	in-vitro
CN1CCN(Cc2ccsc2)CC1	19537670	AFEHPXWGZUHAEW-UHFFFAOYSA-N	196.319	1.496	0	50	ADAA	
NNc1ccnc(Cl)c1	21982252	YCFQPRVUXPTFON-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
O=C1Nc2cc(F)cc(F)c2C1=O	22165929	YIVXDNUTNIKQMY-UHFFFAOYSA-N	183.113	1.100	0	50	ADAA	in-vitro
Cn1cc2cc(CO)ccc2n1	36533296	QZYREQWDFMCGNO-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
CCc1csc(C=O)n1	39060834	JDGBKOBUBCHSGF-UHFFFAOYSA-N	141.195	1.518	0	50	ADAA	
Cn1nc(Cl)c(Cl)cc1=O	39222955	FAONJYDUFJRVGW-UHFFFAOYSA-N	179.006	1.087	0	50	ADAA	in-vitro
C[C@H]1C(=O)NC[C@H]1c1ccccc1	39223087	YRVIJUAJJQDMCG-PSASIEDQSA-N	175.231	1.536	0	50	ADAA	in-vitro
Cc1ccc([C@@H](C)N)nc1	42383730	XXAOROMGOIPMQJ-SSDOTTSWSA-N	136.198	1.410	0	50	ADAA	in-vitro
NCC(=O)c1cccc(Cl)c1	54965039	PKPOPBYRCOSRSW-UHFFFAOYSA-N	169.611	1.481	0	50	ADAA	in-vitro
C[C@H](O)Cc1ccco1	62772232	PGFZSINXOZLDPL-LURJTMIESA-N	126.155	1.203	0	50	ADAA	in-vitro
CCc1c[nH]cc1C(=O)OC	71864125	UNZOBACLACMSCV-UHFFFAOYSA-N	153.181	1.364	0	50	ADAA	in-vitro
Cc1ccc(N)c(C(=O)O)c1Cl	95635107	LXMMULQDXBPFGB-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
COC(=O)Cc1nc(Cl)cs1	95743435	AQXIIUVULRDNLY-UHFFFAOYSA-N	191.639	1.512	0	50	ADAA	
Cn1cnc2cccc(F)c2c1=O	306527754	YNHMKEJURSOEAA-UHFFFAOYSA-N	178.166	1.073	0	50	ADAA	
C[C@@]1(F)CCCN(CCCO)C1	336267477	RYLVXHJZODBTBZ-SECBINFHSA-N	175.247	1.193	0	50	ADAA	
NC[C@]12CCC[C@@H]1C2(F)F	1772717430	BNWDBJNDVVGWPH-NTSWFWBYSA-N	147.168	1.381	0	50	ADAA	
CC(=O)c1ccc(O)c(C)c1O	163302	KMTLZBUHQPQFAV-UHFFFAOYSA-N	166.176	1.609	0	50	ADAA	in-vitro
Oc1ccc(F)c(F)c1F	389597	IJGSULQFKYOYEU-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	in-vitro
CCC[C@@H]1OC[C@H](C)O1	393944	WRTYJFJOOTWPJP-NKWVEPMBSA-N	130.187	1.548	0	50	ADAA	in-vitro
CC(C)(CO)CN1CCCC1	394083	OVTMCBIZTDPCGB-UHFFFAOYSA-N	157.257	1.101	0	50	ADAA	in-vitro
COC(=O)c1c(O)cc(C)cc1O	409207	RIJMQNGJNNAAQK-UHFFFAOYSA-N	182.175	1.193	0	50	ADAA	in-vitro
CNc1nnc(C(F)(F)F)s1	1048662	ARAFQFMXQDBEPU-UHFFFAOYSA-N	183.158	1.599	0	50	ADAA	in-vitro
CCC(=O)OCc1ccco1	1668232	LGBXNZSSTFWRFS-UHFFFAOYSA-N	154.165	1.733	0	50	ADAA	endogenous,in-man
Cc1cccc2ccc[n+](C)c12	1707124	CJYPLSOVCOCNHJ-UHFFFAOYSA-N	158.224	1.973	0	50	ADAA	
CCOc1cccc(C(=O)OC)c1	2146963	IFLQNIVRGRISMD-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	in-vitro
Nc1cc(=O)oc2cc(O)ccc12	5731227	IDCAVENVBSHPOH-UHFFFAOYSA-N	177.159	1.081	0	50	ADAA	
Cc1ccccc1O[C@H](C)C(N)=O	12979354	ZFLRLHTVCSZKID-MRVPVSSYSA-N	179.219	1.248	0	50	ADAA	
NCc1cnn(-c2ccc(F)cc2)c1	19088439	TVCUTKMSLJTCCY-UHFFFAOYSA-N	191.209	1.470	0	50	ADAA	in-vitro
c1cnc(NC2CCCC2)cn1	21795205	CIVQJYQRQWLZDX-UHFFFAOYSA-N	163.224	1.831	0	50	ADAA	
O=C(O)CCC(=O)Cc1ccccc1	29394259	LTNSOYZGFPWHOF-UHFFFAOYSA-N	192.214	1.663	0	50	ADAA	biogenic,in-vitro
O=C(O)c1cc(-c2ccoc2)n[nH]1	32628085	QGSGAUUMYVXRLX-UHFFFAOYSA-N	178.147	1.368	0	50	ADAA	in-vitro
CC[C@@H](C(=O)O)n1cccc1C=O	33508788	CDZIHRNTSWGVAR-QMMMGPOBSA-N	181.191	1.336	0	50	ADAA	
CNCCC(=O)c1cccs1	34116393	SCZYZJNFEJZSAQ-UHFFFAOYSA-N	169.249	1.540	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(F)cn1	35078002	KNKRMCSSVBSDNL-YFKPBYRVSA-N	140.161	1.240	0	50	ADAA	in-vitro
CC[C@@H]1Oc2ccc(O)cc2NC1=O	36259741	ZKURRPDCEGEFDT-QMMMGPOBSA-N	193.202	1.502	0	50	ADAA	
CCc1cccc(C(=O)OC)n1	39058491	RXZHCPKAFYDSBV-UHFFFAOYSA-N	165.192	1.431	0	50	ADAA	
N[C@H]1CCOc2cc(F)ccc21	64034154	UMQCCSDLCJERPE-QMMMGPOBSA-N	167.183	1.608	0	50	ADAA	in-vitro
CCCOc1cccnc1C(=N)N	71186692	MNVAXDFPFGLGBP-UHFFFAOYSA-N	179.223	1.154	0	50	ADAA	
Fc1ncc(C(F)(F)F)cn1	77012162	QEWJTWUFYSMONN-UHFFFAOYSA-N	166.077	1.635	0	50	ADAA	in-vitro
OCc1c(Cl)ncnc1Cl	79062176	OXXRISGDUFMBMW-UHFFFAOYSA-N	179.006	1.276	0	50	ADAA	in-vitro
CC(C)(F)c1ncncc1CN	95643278	LXCRETZFNPZEEM-UHFFFAOYSA-N	169.203	1.140	0	50	ADAA	in-vitro
O=Cc1nc2cccc3c2n1CC=C3	95922947	PVCJETGVILIRRO-UHFFFAOYSA-N	184.198	1.876	0	50	ADAA	
O=C1CC[C@H](C(F)(F)F)CCN1	166815526	GAHPKOPLKIHIOG-YFKPBYRVSA-N	181.157	1.465	0	50	ADAA	
C[C@H]1[C@H]2CC[C@@](C)(CC2=O)[C@@H]1C(=O)O	216554883	FUCATPVRKUPOIW-NJANEAIBSA-N	196.246	1.712	0	50	ADAA	
CCOc1ncc(O)cc1C	261493530	CXCWIHOJNJPWCJ-UHFFFAOYSA-N	153.181	1.494	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@H]1N1CCCC1	725361125	LTILQONBUWOUMO-MWLCHTKSSA-N	181.279	1.840	0	50	ADAA	
CC(C)(O)[C@H](N)c1ccsc1	958528155	KCWMYOGHOOEBQS-SSDOTTSWSA-N	171.265	1.519	0	50	ADAA	
Nc1nc2c(o1)CCCCC2=O	1772799841	SDKKUZGIDJPYIY-UHFFFAOYSA-N	166.180	1.166	0	50	ADAA	
O=C1CC2(CCC2)CCN1	1775955098	QGYZVUSLLNTMHW-UHFFFAOYSA-N	139.198	1.067	0	50	ADAA	
O=C(O)CCC(=O)Nc1ccccc1	83831	KTFGFGGLCMGYTP-UHFFFAOYSA-N	193.202	1.490	0	50	ADAA	biogenic,world
NNc1ccccc1C(F)(F)F	162984	JSWQDLBFVSTSIW-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	in-vitro
N=C(N)c1ccc(F)cc1F	1437479	LFZMWCBKKYONNY-UHFFFAOYSA-N	156.135	1.249	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)cc1O	1872283	QXDWMJQRXWLSDP-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
CC(C)[C@H]1CC[C@@](C)(O)[C@H](O)C1	4958426	RYLFWQILVNWPEL-IVZWLZJFSA-N	172.268	1.554	0	50	ADAA	
COc1ccc(Cl)nc1	8698186	ZXGHKJHRHVDMSW-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
CNC[C@@H]1CCN(CC(C)C)C1	11891844	XWFNVFMJHRSQIC-JTQLQIEISA-N	170.300	1.184	0	50	ADAA	in-vitro
CC(C)[C@](C)(O)[C@](C)(O)C(C)C	12410273	PAERCZBBMPMLQD-AOOOYVTPSA-N	174.284	1.800	0	50	ADAA	
CC(=O)c1ccnc(C)c1	13306845	NIGBUKPEJHINOG-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	endogenous,in-man
Cc1ccc(CNCCCO)s1	13943021	XFBBFALTKHOXOY-UHFFFAOYSA-N	185.292	1.529	0	50	ADAA	in-vitro
c1ccc(OCCNC2CC2)cc1	20361138	AVYSMSUAQDWIMC-UHFFFAOYSA-N	177.247	1.817	0	50	ADAA	
COC(=O)c1cc(N)ccc1C	21299179	JNPZKGOLYSCSEL-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
Cc1ccnc2c1C(=O)CCN2	32915110	UDEOSBPIOUCAJP-UHFFFAOYSA-N	162.192	1.388	0	50	ADAA	
Cc1ccnc([C@@H](N)C2CC2)c1	33414675	XUWOXHQFBDZVDD-JTQLQIEISA-N	162.236	1.800	0	50	ADAA	in-vitro
C[C@@H]1C(=O)NC[C@H]1c1ccccc1	34449257	YRVIJUAJJQDMCG-WCBMZHEXSA-N	175.231	1.536	0	50	ADAA	in-vitro
CNc1ccc(Cl)nc1	34575127	LFRYVKXHKZPNED-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
CC(=O)c1ccc2cn[nH]c2c1	36533312	PCVRYEUFVDIBFI-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]1C(F)(F)F	40546685	GSNLYQDUCHEFFQ-STHAYSLISA-N	154.087	1.269	0	50	ADAA	
CN(C)CCCOc1cccc(O)c1	41207069	WBAOXJIUILDSOW-UHFFFAOYSA-N	195.262	1.723	0	50	ADAA	
Clc1ncc2[nH]ncc2n1	79066960	MRTKTXTWOUDUTL-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
C[C@H](O)c1ccncc1F	86485932	NCZUOSCEVQLKCR-YFKPBYRVSA-N	141.145	1.274	0	50	ADAA	in-vitro
CC1(C)CC(O)C1	87440022	OPDWLEDHLKYURY-UHFFFAOYSA-N	100.161	1.167	0	50	ADAA	in-vitro
Fc1ccnc2cc[nH]c12	89221118	XLBBXUMHNZATJN-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	
CCOC(=O)c1c[nH]c2cccnc12	95934715	SSOULCZNJMHBOC-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
C[C@H](O)c1cccc(CO)c1	165736359	DSSWHCHVXBFCOZ-ZETCQYMHSA-N	152.193	1.232	0	50	ADAA	
COC(=O)[C@H]1CCC(=O)[C@@H](C)C1	196943688	DDHAFUJAOUJTNS-BQBZGAKWSA-N	170.208	1.165	0	50	ADAA	
Oc1nc(C(F)(F)F)ccc1F	238681585	OZOGHBXOHWCPKQ-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
CCNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	242929624	GYQCAOIDRISTJZ-XHNCKOQMSA-N	167.252	1.559	0	50	ADAA	
C[C@@H]1CCC[C@@](O)([C@H](N)C2CC2)C1	958528380	NWEQPBXGQILJDF-IEBDPFPHSA-N	183.295	1.665	0	50	ADAA	
CC1(C)CC(O)([C@@H](N)C2CCC2)C1	958528436	RYFLQERXNFCEEP-VIFPVBQESA-N	183.295	1.665	0	50	ADAA	
CC1(C)CCCO[C@@H]1CN	1536221947	PEQOMYIKULRRQY-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
CCC(C)(CC(=O)O)CC(=O)O	393695	XAWFHZMTJUGGEE-UHFFFAOYSA-N	174.196	1.352	0	50	ADAA	in-vitro
CC(C)S(=O)(=O)C(C)C	399780	ZDULHUHNYHJYKA-UHFFFAOYSA-N	150.243	1.218	0	50	ADAA	
c1ccc([C@@H]2CCNC2)cc1	1237308	PRRFFTYUBPGHLE-SNVBAGLBSA-N	147.221	1.764	0	50	ADAA	in-vivo
Nc1ccc2oc(=O)ccc2c1	1612349	ZOJAINJCZSVZGW-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	biogenic,in-vitro
COc1ccc(NC(=O)C2CC2)cn1	2561828	JPLCQHHISLYGRA-UHFFFAOYSA-N	192.218	1.439	0	50	ADAA	
C1C[C@H]2CC[C@@H](C1)O2	5134517	AWEGTPPFDJUPRI-KNVOCYPGSA-N	112.172	1.718	0	50	ADAA	
Cc1nc(C)n(O)c1C	5401452	ZQKKFZUJLJOLII-UHFFFAOYSA-N	126.159	1.046	0	50	ADAA	
C[C@@H]1CNC[C@@H](C)S1	6031251	HEFKKYCXFOTNTB-PHDIDXHHSA-N	131.244	1.100	0	50	ADAA	in-vitro
Cc1noc(N2CCOC2=O)c1C	8717007	GECRYLWSFUCROZ-UHFFFAOYSA-N	182.179	1.248	0	50	ADAA	
COC(=O)c1cc(N)cc(OC)c1	14985977	OWMZQNZFHGAVCN-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
OCc1cn[nH]c1-c1cccs1	14988108	FTMOMXZFKPMKAI-UHFFFAOYSA-N	180.232	1.631	0	50	ADAA	
Cc1ccc2c(c1)C[C@H](C(=O)O)N2	19088646	OSIPNOMHRFQTHA-SECBINFHSA-N	177.203	1.416	0	50	ADAA	in-vitro
CN1CCCC[C@H]1CCC(=O)O	19090692	ZYWHDXBOSGFUFC-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
O=C(O)CNC1CCCCCC1	19092970	NPLBBQAAYSJEMO-UHFFFAOYSA-N	171.240	1.383	0	50	ADAA	in-vitro
c1ccc(C2COC2)cc1	23894265	ROAGGVYFIYBKOY-UHFFFAOYSA-N	134.178	1.800	0	50	ADAA	
CC(C)(O)CNCc1ccccc1	26898111	HTYYZKBJEIKWKW-UHFFFAOYSA-N	179.263	1.547	0	50	ADAA	in-vitro
CC[C@H](Oc1ccccc1C)C(N)=O	33359593	MKXBUPREVYJUDI-VIFPVBQESA-N	193.246	1.638	0	50	ADAA	
Oc1cccc2c1CCN2	33609463	OWWAUBQOFLVUMS-UHFFFAOYSA-N	135.166	1.360	0	50	ADAA	in-vitro
CC(C)Oc1ccccc1CCN	37720498	MIJJXKZXKLCWEM-UHFFFAOYSA-N	179.263	1.975	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cc(N)c1F	62350392	WLDJUQONBUMMQH-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CC(=O)OC[Si](C)(C)C	195764256	TXZMVBJSLYBOMN-UHFFFAOYSA-N	146.262	1.427	0	50	ADAA	
COC1CC2(CCNCC2)C1	234814053	YFHFIEDXFXLIDK-UHFFFAOYSA-N	155.241	1.165	0	50	ADAA	
C1[C@@H]2[C@@H]3[C@@H]4[C@@H]2[C@H]2C[C@@H]4[C@H]3[C@H]12	253588529	GPLOHOZBMBZPHM-WIPBCOLESA-N	132.206	1.764	0	50	ADAA	
CNc1nccn1C(=O)OC(C)(C)C	299889583	LHXMPSQPHDQNDJ-UHFFFAOYSA-N	197.238	1.708	0	50	ADAA	
C=CC(=O)N1CCO[C@](C)(CC)C1	952884691	JUHQDIVGLQHSRI-SNVBAGLBSA-N	183.251	1.200	0	50	ADAA	
C=CC(=O)N[C@@H](CF)c1ccccc1	1875382807	SFDKCNRCOXIXCH-JTQLQIEISA-N	193.221	1.999	0	50	ADAA	
N[C@H](CC(=O)O)c1ccccc1	54290	UJOYFRCOTPUKAK-MRVPVSSYSA-N	165.192	1.161	0	50	ADAA	biogenic,in-vitro
NCc1cccc(-n2cccn2)c1	142499	YWZKZHCZKIKAAC-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
OCc1cc(F)cc(F)c1	164758	LOGIHEKXJKHXEC-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vitro
Nc1cccnc1Br	330809	HKDVVTLISGIPFE-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CC[C@@H](C)CC(=O)OC	391785	FHASOOYJUZKVFW-ZCFIWIBFSA-N	130.187	1.596	0	50	ADAA	
CCNC(=O)c1ccccc1C	406726	HRJDPMNBBKGHKT-UHFFFAOYSA-N	163.220	1.745	0	50	ADAA	
O=C1CCC2(CCCCC2)N1	1691720	MLGGCQQIKCYTHP-UHFFFAOYSA-N	153.225	1.599	0	50	ADAA	
Cc1cc(N)cnc1F	2384018	KADQKKYTJHXBSL-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
OCc1cc(F)ccc1S	2539089	IGEXHILBHGLPBB-UHFFFAOYSA-N	158.197	1.607	0	50	ADAA	
CCCc1ccc(OCCN)cc1	4227446	OGVHYWKBTXTLJW-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
O=c1ccoc2cc(O)cc(O)c12	6119185	NYCXYKOXLNBYID-UHFFFAOYSA-N	178.143	1.204	0	50	ADAA	endogenous,in-man
CNCCCOc1ccc(OC)cc1	6681874	LYIVXPJPEPNDIO-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
Cc1ccc(F)c(CC(=O)O)c1	12359222	CQFSSMCJXPLZAT-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
Cn1ccc2cc(O)cnc21	14401039	KZIKASUARYIORO-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	in-vitro
Cc1c(F)cc(F)cc1C(=O)O	19616267	PTGLKDIYYKDEQX-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
COc1cccc2c1NCC2	19948046	QLVATPFLTCNUBR-UHFFFAOYSA-N	149.193	1.663	0	50	ADAA	in-vitro
CN1CCCC[C@@H]1[C@H]1CCCCN1	22129778	PAASZFYAZDIBJQ-GHMZBOCLSA-N	182.311	1.613	0	50	ADAA	
CC(C)(C)[C@H](N)CN1CCCC1	32445495	IWODVMXFHKPVBD-SECBINFHSA-N	170.300	1.456	0	50	ADAA	
C=Cc1ccc(CN)cc1	44075534	WAVDSLLYAQBITE-UHFFFAOYSA-N	133.194	1.788	0	50	ADAA	in-vitro
CC[C@H](C)N1CCC(CN)CC1	44512180	LOAYQUZBFYOMBS-VIFPVBQESA-N	170.300	1.456	0	50	ADAA	
COC(=O)Cc1cccc(F)c1F	83119861	RSSOOBBCRUGSBM-UHFFFAOYSA-N	186.157	1.680	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCC(=O)CC12CC2	117782287	NWXYPZKLXMQQJD-VIFPVBQESA-N	196.246	1.699	0	50	ADAA	
C[C@@]1(c2cccc(Cl)n2)CO1	138449557	ITZGJVPDGBPZBS-QMMMGPOBSA-N	169.611	1.980	0	50	ADAA	
CCC(O)(CC)C(C)(C)N	144938839	BCJXVWIKSFCJSP-UHFFFAOYSA-N	145.246	1.275	0	50	ADAA	
O=C(OCC(F)F)n1ccnc1	169804765	LDSBPOFJBICNEO-UHFFFAOYSA-N	176.122	1.133	0	50	ADAA	
C[C@]12CC[C@H]3[C@@]1(C)C[C@@]32C(=O)O	245204340	YQUBGLJXIFMPSV-NORCUCSASA-N	166.220	1.897	0	50	ADAA	
Cc1cc(C(=O)O)n(CC2CC2)n1	255188047	ILHLWXWICCOESD-UHFFFAOYSA-N	180.207	1.300	0	50	ADAA	
O=C(O)C1=CCc2ccccc21	153747	NZSCUDBGUBVDLO-UHFFFAOYSA-N	160.172	1.711	0	50	ADAA	in-vitro
Cc1c(N)cccc1N	388289	RLYCRLGLCUXUPO-UHFFFAOYSA-N	122.171	1.159	0	50	ADAA	biogenic,in-man
COc1cccc(Cl)n1	388320	VAVGOGHLNAJECD-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	
COc1nnc(C)c2ccccc12	1225869	TVNKLDYBWGRVJK-UHFFFAOYSA-N	174.203	1.947	0	50	ADAA	
CC[C@H](C)C[C@@H](C)N	1587852	YAHRDLICUYEDAU-NKWVEPMBSA-N	115.220	1.770	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)[nH]1	1721010	CQYALQAMQXUBRO-UHFFFAOYSA-N	139.154	1.110	0	50	ADAA	in-vitro
Cc1ccc(NC(=S)NN)cc1F	1870191	RDKOCVCYGTUKLT-UHFFFAOYSA-N	199.254	1.294	0	50	ADAA	
CNC(=O)OCc1ccc(OC)cc1	2381616	FHRWDOGVEBISMI-UHFFFAOYSA-N	195.218	1.551	0	50	ADAA	
Oc1cc(F)cnc1Cl	2384091	QGIBCEFTNKAIAZ-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
Sc1nnc(Cc2ccccc2)[nH]1	2507537	MAGFPLALYSZUTR-UHFFFAOYSA-N	191.259	1.684	0	50	ADAA	in-vitro
COc1cc(C)c(C=O)c(O)c1OC	2545424	PNRCENGTZYOIQK-UHFFFAOYSA-N	196.202	1.530	0	50	ADAA	in-vitro
Nc1ccc2nc[nH]c2c1	4692941	WFRXSXUDWCVSPI-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
CC(C)(C)C1=C[C@H](CO)C[C@@H](CO)C1	4955785	LFYJRTPWFKOCTC-NXEZZACHSA-N	198.306	1.970	0	50	ADAA	
CC(C)[C@H]1CC[C@](C)(O)[C@H](O)C1	4958427	RYLFWQILVNWPEL-AEJSXWLSSA-N	172.268	1.554	0	50	ADAA	
COc1ccc2c(c1)[C@H](N)CCO2	11849024	APTWFKUWDZQXHL-SECBINFHSA-N	179.219	1.478	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N)cc1	12358719	BLFLLBZGZJTVJG-UHFFFAOYSA-N	165.192	1.446	0	50	ADAA	fda
O=Cc1ccc(-c2ncccn2)cc1	12370547	JUYLMPWKVWDXBE-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
c1ccc2c(c1)CC1(CCNCC1)O2	16698327	ZELCJNKQCKIECO-UHFFFAOYSA-N	189.258	1.744	0	50	ADAA	in-vitro
Cc1cccnc1C[C@H](C)N	19089267	NTUIIOHWZULYBI-QMMMGPOBSA-N	150.225	1.280	0	50	ADAA	in-vitro
Cc1cc(Cl)cnc1N	19735877	QTZBTBLHYPSFMG-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
Cc1nc(N)cc(C(C)C)n1	20427066	FNCJZLLRTUWMMJ-UHFFFAOYSA-N	151.213	1.491	0	50	ADAA	in-vitro
COC(=O)c1cccc(N)c1Cl	34476098	NKBQKMXNIWIFAE-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
NN1CCC[C@H]1c1ccccc1	38549154	PRKFHQWMICWPRU-JTQLQIEISA-N	162.236	1.697	0	50	ADAA	
CN1C[C@@](C)(N(C)C)CCC=CC1=O	43214853	ZMGOZJZCIKBNLJ-NSHDSACASA-N	196.294	1.115	0	50	ADAA	
CC[C@H](O)c1ccc(F)cn1	86704658	IPOYHWZGUHRFQE-QMMMGPOBSA-N	155.172	1.664	0	50	ADAA	in-vitro
NC[C@H]1CC[C@H](F)C1	95829045	ZBFGGIJQWMXVBW-WDSKDSINSA-N	117.167	1.083	0	50	ADAA	in-vitro
CN(C)C[C@H]1C(=O)[C@H]2CC[C@H]1C2	100376836	CVSYKVFFRZARMU-XHNCKOQMSA-N	167.252	1.163	0	50	ADAA	
CC1(C)CCC(=O)[C@H]2O[C@@H]2C1	101049224	TXDAMPAYAKRLEZ-HTQZYQBOSA-N	154.209	1.533	0	50	ADAA	
C[C@](N)(CO)Cc1ccc(F)cc1	161364849	XTIZZBWUKPANHA-SNVBAGLBSA-N	183.226	1.078	0	50	ADAA	in-vitro
CC(C)NC(=O)c1cc(O)ccc1N	232702222	TXBABXDCOKEHMN-UHFFFAOYSA-N	194.234	1.113	0	50	ADAA	
O=[S@](O)c1ccc(Cl)nc1F	675061941	UVVHCLOFWCHOIY-UHFFFAOYSA-N	195.602	1.455	0	50	ADAA	
CN(C)c1n[nH]c(C(C)(C)C)n1	1775987482	GIIXVOIWMIQQAL-UHFFFAOYSA-N	168.244	1.168	0	50	ADAA	
c1cc2c(cn1)NCC21CCC1	1857779889	WNTMEMIKTDOZAB-UHFFFAOYSA-N	160.220	1.929	0	50	ADAA	
Cc1cc(C)n2ncc(C(=O)O)c2n1	184233	UWWGTDIBDPROEH-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	in-vitro
O=C(O)Cc1c[nH]c2ccc(O)cc12	185722	DUUGKQCEGZLZNO-UHFFFAOYSA-N	191.186	1.501	0	50	ADAA	endogenous,in-man
C[C@@H](CC(=O)O)[C@H]1CCCO1	291735	BRDOSYLBBARPLO-NKWVEPMBSA-N	158.197	1.276	0	50	ADAA	biogenic
CC(=O)Nc1cc(O)cc(O)c1	294715	GGQOIZSMVYYWIA-UHFFFAOYSA-N	167.164	1.056	0	50	ADAA	
COC(=O)CC[C@H]1CCC[C@@H](C)C1=O	401962	AMBRDGCMBMLDHE-RKDXNWHRSA-N	198.262	1.945	0	50	ADAA	
Clc1ncc(Br)cn1	1529074	XPGIBDJXEVAVTO-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
COc1cc(C)c(N)cc1OC	1686238	BLAYBVPASDNLJM-UHFFFAOYSA-N	167.208	1.594	0	50	ADAA	in-vitro
O=C1CCCc2c(O)cccc21	3861568	YPPZCRZRQHFRBH-UHFFFAOYSA-N	162.188	1.911	0	50	ADAA	in-vitro
C[n+]1cc(O)cc(-c2ccccc2)c1	5377859	ZLROWTIVIOSTGX-UHFFFAOYSA-O	186.234	1.884	0	50	ADAA	
COc1ccc(C[C@@H](C)O)cc1OC	5751555	KWJDGWGMDAQESJ-MRVPVSSYSA-N	196.246	1.627	0	50	ADAA	
c1cncc(C[C@@H]2CCCN2)c1	6079920	GFYJSFUVPAUKJA-JTQLQIEISA-N	162.236	1.376	0	50	ADAA	in-vitro
Cc1sc2nc(CN)cn2c1C	11566911	OQMCRYHMZJYCHO-UHFFFAOYSA-N	181.264	1.471	0	50	ADAA	
CCCc1nc(C(=O)O)cs1	19091414	MBWVPULRFTYSNB-UHFFFAOYSA-N	171.221	1.794	0	50	ADAA	in-vitro
CCCC(=O)C1CCNCC1	19091550	FLOUMEVOEWHLKB-UHFFFAOYSA-N	155.241	1.355	0	50	ADAA	in-vitro
CCCN1CCC[C@H](C(=O)O)C1	20282400	AWJSRBHWYWYXIT-QMMMGPOBSA-N	171.240	1.193	0	50	ADAA	in-vitro
Cc1ccc(O)c2c1CCC2=O	25723904	FXEWVKMVYBQMET-UHFFFAOYSA-N	162.188	1.830	0	50	ADAA	
O=C(O)/C=C/c1cnc2sccn12	31973439	KMUJKBFEVZDXIW-OWOJBTEDSA-N	194.215	1.494	0	50	ADAA	
C[C@H]1CC(=O)c2c(O)cc(O)cc2N1	34065044	BNEPFPNDLPNULY-YFKPBYRVSA-N	193.202	1.485	0	50	ADAA	
O=C(O)CC1=C(C(=O)O)CCCC1	34567987	PVUSUYXIVGSQHU-UHFFFAOYSA-N	184.191	1.416	0	50	ADAA	
CC(=O)Nc1cccc(C(C)=O)n1	38416152	OYZHEPNSCHRIPQ-UHFFFAOYSA-N	178.191	1.243	0	50	ADAA	
FC1(F)C[C@]12CCNC2	39326137	AMKKJOJODSUMDI-YFKPBYRVSA-N	133.141	1.005	0	50	ADAA	in-vitro
C[C@@]1(c2ccccc2)CCNC1	51955272	FITWJEPAVCOKSH-LLVKDONJSA-N	161.248	1.938	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cc(C)cnc1N	66054209	CPHYEAKEGDBOMK-ONEGZZNKSA-N	192.218	1.158	0	50	ADAA	
CCOC(=O)c1ccn2cncc2c1	72206876	GGSSPIUIIVDMAE-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	
Nc1ncc2c(n1)CCCCC2	72417105	WRTPXRVXSLDXBJ-UHFFFAOYSA-N	163.224	1.328	0	50	ADAA	in-vitro
C[C@@]12C=C[C@@H](O)C[C@@]1(C)C2	101138806	VAYICGRPGWXKOH-VGMNWLOBSA-N	138.210	1.724	0	50	ADAA	
C1CN(N[C@H]2C[C@H]3CC[C@H]2C3)CCO1	108532826	XWAXGFDAMABXOH-DCAQKATOSA-N	196.294	1.012	0	50	ADAA	
COC(=O)[C@@]12CCCC[C@@H]1NCC2	211799436	PMDTYTRZHXBKRK-WCBMZHEXSA-N	183.251	1.082	0	50	ADAA	
N[C@@H]1COCC[C@@H]1c1ccccc1	214162991	FERGOQSTQDEGTR-GHMZBOCLSA-N	177.247	1.518	0	50	ADAA	
CC1(C)CC[C@@H](CO)CO1	224148085	CPDLBOILZQRZEX-ZETCQYMHSA-N	144.214	1.184	0	50	ADAA	in-vitro
CC(C)(C)C1=NO[C@@](C)(C(=O)O)C1	226084223	UYNJMTNUXYKTJJ-SECBINFHSA-N	185.223	1.652	0	50	ADAA	
CN1CC[C@@]2(O)CC=CC[C@H]2C1	257358822	WQCBUTKYOJXQGG-UWVGGRQHSA-N	167.252	1.019	0	50	ADAA	
CS[C@@H]1CCN([C@@H]2CCOC2)C1	328600328	WVQHVTNKCZXGFX-RKDXNWHRSA-N	187.308	1.213	0	50	ADAA	
N[C@@H](C1CCCCC1)C1(O)CCC1	958528413	OHNMYYWLJRJARQ-JTQLQIEISA-N	183.295	1.809	0	50	ADAA	
CCOC(=O)Cc1nc(C)cs1	80381	QFXRMMDXBTYQKG-UHFFFAOYSA-N	185.248	1.557	0	50	ADAA	in-vitro
Cc1cc2nc(CN)[nH]c2cc1C	393544	YVGNMPOXSOIKSS-UHFFFAOYSA-N	175.235	1.638	0	50	ADAA	in-vitro
CNC(=O)c1cccc(OC)c1OC	496522	RIQTZMIJPBWKOF-UHFFFAOYSA-N	195.218	1.063	0	50	ADAA	
Cc1ccc(Cn2ncc(C)c2N)o1	819624	JDJLKJPUOXNOLZ-UHFFFAOYSA-N	191.234	1.723	0	50	ADAA	
CCCCN(CC)N=O	4352938	ZGMCNGHHUQZNIH-UHFFFAOYSA-N	130.191	1.790	0	50	ADAA	in-vitro
CC[C@H]1Oc2ccccc2NC1=O	4475797	YQXGFJCQBYVUCA-MRVPVSSYSA-N	177.203	1.796	0	50	ADAA	in-vitro
CCCNC(=O)c1cccs1	5431001	ZJJYCXCPUAOXFI-UHFFFAOYSA-N	169.249	1.888	0	50	ADAA	
Cc1cccc(NC(=O)CC(=O)O)c1	10300761	VXGWLFVNSUWCNK-UHFFFAOYSA-N	193.202	1.408	0	50	ADAA	in-vitro
Fc1cnc2cc[nH]c2c1	18615533	CVGJTKLSMRMEOX-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CN(C)Cc1cccc(C=O)c1	19090151	FHKTUGAQZLCFTP-UHFFFAOYSA-N	163.220	1.561	0	50	ADAA	in-vitro
CC(C)NCC1CC1	19884884	GGGLFZBMDMFQQL-UHFFFAOYSA-N	113.204	1.394	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](N2CCOCC2)C1	23550028	XYFQRZLHYHHVIQ-GHMZBOCLSA-N	183.295	1.897	0	50	ADAA	
Cc1ccc([C@H]2OCCN2C)cc1	33856846	MTIVTOZQHVJMAK-LLVKDONJSA-N	177.247	1.956	0	50	ADAA	
O=C(O)c1cnc(C2CC2)nc1	34929068	WWUXGTVYEKCPJQ-UHFFFAOYSA-N	164.164	1.052	0	50	ADAA	in-vitro
O=C(O)c1cc(O)cc(F)c1	36533778	PYZWGHVZOQTMCW-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
COc1cccn2ccnc12	77001981	HOQWGIUSKXZJJV-UHFFFAOYSA-N	148.165	1.343	0	50	ADAA	in-vitro
Nc1cccc2cc(C(=O)O)cnc12	84308538	GTIULENMBMXJGX-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
COC(=O)c1cc2c(cc1N)CCC2	116383203	ZHFVVNDPJDRLLH-UHFFFAOYSA-N	191.230	1.544	0	50	ADAA	
CC[C@@H](N)[C@H]1CCCCO1	168852483	XCPXNJBVVDSZBA-HTQZYQBOSA-N	143.230	1.293	0	50	ADAA	
C=CC(=O)NCc1ncc(C)s1	229981463	SERQEGJLYQYGRV-UHFFFAOYSA-N	182.248	1.254	0	50	ADAA	
O[C@@H]1CCCC2(CC2)C1	238709850	JSMQJZMCDBXOHA-SSDOTTSWSA-N	126.199	1.702	0	50	ADAA	
C[C@H]1C[C@H](O)CN1c1ncccc1F	306758631	ULNHDKVYABHCEJ-YUMQZZPRSA-N	196.225	1.180	0	50	ADAA	
COC(=O)C1CC(NC(C)(C)C)C1	725377290	MBDPUZIFBOOQTQ-UHFFFAOYSA-N	185.267	1.326	0	50	ADAA	
C=CC(=O)Nc1cnc(C2CC2)nc1	848979046	JSHRYUSSSLZPGL-UHFFFAOYSA-N	189.218	1.479	0	50	ADAA	
Cc1nc(-c2cn[nH]c2)nc(C)c1C	2100539524	MOKQSQHJHGCNIY-UHFFFAOYSA-N	188.234	1.792	0	50	ADAA	
C[C@@H](Cc1ccccc1)NC=O	325	SGSYPSYCGPLSML-VIFPVBQESA-N	163.220	1.364	0	50	ADAA	biogenic,in-man
Cc1cc(-c2ccco2)[nH]n1	79612	VVSHKLXYBAYORP-UHFFFAOYSA-N	148.165	1.978	0	50	ADAA	
C=Cn1ccnc1C	394845	BDHGFCVQWMDIQX-UHFFFAOYSA-N	108.144	1.292	0	50	ADAA	in-vitro
COc1c(Cl)ncnc1Cl	1556932	IJQIGKLDBGKSNT-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	
CC(C)(CO)NCc1ccccc1F	1705874	XSAHDDWAENJQAZ-UHFFFAOYSA-N	197.253	1.686	0	50	ADAA	
CCOC(=O)c1oc(C)nc1C	1762653	WCUUOYNIEQTQIO-UHFFFAOYSA-N	169.180	1.468	0	50	ADAA	in-vitro
c1ccc2oncc2c1	4521187	KTZQTRPPVKQPFO-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
CCc1ccc(C)nc1N	5197379	OQNDNGDJFBXUID-UHFFFAOYSA-N	136.198	1.535	0	50	ADAA	in-vitro
CC(C)C[C@H]1OC[C@@H](C)O1	5735816	PDVLTWPJDBXATJ-SFYZADRCSA-N	144.214	1.794	0	50	ADAA	endogenous,in-man
CCCC	8214510	IJDNQMDRQITEOD-UHFFFAOYSA-N	58.124	1.806	0	50	ADAA	in-man
CCN(CC)CN(CC)CC	19324731	UNEXJVCWJSHFNN-UHFFFAOYSA-N	158.289	1.628	0	50	ADAA	
O=C(O)Cc1csc2nccn12	33419103	WTEXLEBNFUETJO-UHFFFAOYSA-N	182.204	1.023	0	50	ADAA	
O=Cc1cccc(CF)n1	34633351	IJCUNMVNZQDXSF-UHFFFAOYSA-N	139.129	1.364	0	50	ADAA	
COc1cccc(OC)c1S	34827593	XFYHALUXZFWGQO-UHFFFAOYSA-N	170.233	1.993	0	50	ADAA	in-vitro
CC1(N)Cc2ccccc2C1	37377063	NWLUVPKKKNCNIW-UHFFFAOYSA-N	147.221	1.503	0	50	ADAA	in-vitro
O=Cc1cc2ccoc2cn1	39050330	LKXRQBNEOKIHRW-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	
N[C@@H]1CCCN(Cc2ccccn2)C1	40434834	PNWFVUJFAQEPSE-SNVBAGLBSA-N	191.278	1.005	0	50	ADAA	
COc1n[nH]cc1Br	82398566	PUFHRMDRFZPMHL-UHFFFAOYSA-N	177.001	1.181	0	50	ADAA	in-vitro
CN(C)c1nc2ccccc2[nH]1	100179858	NMTCCVZABWWGSB-UHFFFAOYSA-N	161.208	1.629	0	50	ADAA	
O=C1CCCC(=O)c2ccccc2N1	137676871	OKXXFLFWPXHBER-UHFFFAOYSA-N	189.214	1.992	0	50	ADAA	
O=Cc1cc2[nH]c(C(=O)O)cc2s1	139675341	FSLFJEGDHNXDTO-UHFFFAOYSA-N	195.199	1.740	0	50	ADAA	
COc1cc([N+](=O)[O-])c(F)cc1C=O	140148528	LGLPADRUFKEHBY-UHFFFAOYSA-N	199.137	1.555	0	50	ADAA	in-vitro
O=C1CCC2(CC1)CSC2	144212158	CVEPOMCOBKPWOE-UHFFFAOYSA-N	156.250	1.863	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@H](C(=O)O)C1	221313507	MWJPBFXDEUIWAA-BQBZGAKWSA-N	186.207	1.050	0	50	ADAA	
CCC(=O)CCCn1cccn1	232912332	MIIKFQJLYVRPMT-UHFFFAOYSA-N	166.224	1.642	0	50	ADAA	
C[C@H]1CCCN(C[C@H]2CCCNC2)C1	247960236	CYIPMFGUWLWJBY-RYUDHWBXSA-N	196.338	1.718	0	50	ADAA	
CCC(=O)Cc1ccc(C(=N)N)cc1	263623684	JRWHRQMSOBEZBQ-UHFFFAOYSA-N	190.246	1.492	0	50	ADAA	
Oc1cc(Cl)cn2ccnc12	306874625	ACTJWTAKMZBAEN-UHFFFAOYSA-N	168.583	1.693	0	50	ADAA	
C=CC(=O)NC1C[C@H]2CC[C@H](C1)C2	575573441	VWLGORFWHCNIET-IUCAKERBSA-N	179.263	1.867	0	50	ADAA	
CC1(c2cc(C=O)no2)CC1	585671583	MFWCCNHIXMJOFR-UHFFFAOYSA-N	151.165	1.539	0	50	ADAA	
C=CC(=O)NC[C@@H]1CC[C@H](C2CC2)O1	722317400	IVEZSVSABWNNAT-VHSXEESVSA-N	195.262	1.246	0	50	ADAA	
Cc1n[nH]cc1-c1ccc(CN)s1	725271679	JTHAZAIXVZRQBM-UHFFFAOYSA-N	193.275	1.905	0	50	ADAA	
C=CC(=O)Nc1cccc2c1OCO2	863970875	YGOCMSWRKFMIFC-UHFFFAOYSA-N	191.186	1.540	0	50	ADAA	
CC[C@H](N)C1(O)C[C@H](C)C[C@@H](C)C1	958527514	BBZFLMDIONXGPM-BBBLOLIVSA-N	185.311	1.911	0	50	ADAA	
COC1(C(F)(F)CN)CCC1	1535647243	GODWRGSQYIEYPR-UHFFFAOYSA-N	165.183	1.150	0	50	ADAA	
O=C(O)C1(n2ccnn2)CCCCC1	1615002051	BLNRDFVVNHVSKN-UHFFFAOYSA-N	195.222	1.022	0	50	ADAA	
c1ccc(CNC[C@H]2CCCO2)nc1	299727	LZSTUWDAHPXEHR-LLVKDONJSA-N	192.262	1.350	0	50	ADAA	in-vitro
C[C@H](O)CC(=O)c1ccc(O)cc1	394921	VYNGWEOWCIYIDW-ZETCQYMHSA-N	180.203	1.346	0	50	ADAA	
CC(=O)Nc1cccc(NC(C)=O)c1	1683366	UQVKNKXDSWRQJE-UHFFFAOYSA-N	192.218	1.603	0	50	ADAA	
COc1ccc(F)cc1O	2516795	PPJKLEQAFZWIQY-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
Nc1cc(F)cc(F)c1F	2575075	AMGDNQWQBWPRPR-UHFFFAOYSA-N	147.099	1.686	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C(=O)O)C1	4529576	CIFSKZDQGRCLBN-RNFRBKRXSA-N	142.198	1.897	0	50	ADAA	in-vitro
Cc1ccccc1OCC(N)=S	5175355	JPNRYHKCACAJNG-UHFFFAOYSA-N	181.260	1.660	0	50	ADAA	
N[C@@H](CO)c1ccc2ccccc2c1	6658339	WUEUHTILFFVPQH-LBPRGKRZSA-N	187.242	1.832	0	50	ADAA	in-vitro
Nc1cc(N2CCCCC2)ccn1	6995817	IYUJNYOFNTWSFC-UHFFFAOYSA-N	177.251	1.654	0	50	ADAA	
O=Cc1ccc(Cn2ccnc2)cc1	12370276	PYVCQHSLEIAQET-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
N[C@@H]1CC(=O)Nc2ccccc21	19089956	DLABPBKCFXRHPA-SSDOTTSWSA-N	162.192	1.029	0	50	ADAA	
CC(C)Oc1ncccc1C(=O)O	19274548	FDVRXYBXOOUUQY-UHFFFAOYSA-N	181.191	1.567	0	50	ADAA	biogenic,in-vitro
COC(=O)CCc1ccsc1	33961491	LLJVWSKVDFWWSJ-UHFFFAOYSA-N	170.233	1.854	0	50	ADAA	in-vitro
O=S=Nc1c(F)cccc1F	34266030	DFHWBTBRFBNMTQ-UHFFFAOYSA-N	175.159	1.993	0	50	ADAA	
Cc1cc2c(cc1CC(=O)O)OCO2	45027566	NIEGUMDNKFSKCE-UHFFFAOYSA-N	194.186	1.351	0	50	ADAA	
CSc1cccc(CN(C)N)c1	71773263	XQBNKKCFVRMKHV-UHFFFAOYSA-N	182.292	1.714	0	50	ADAA	
Cc1ccc2n[nH]c(N)c2c1	71864234	UKKWIOCVCZXOAM-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Cc1cccnc1C(=O)N(C)C	81563515	HQWKGVXGJPCWJG-UHFFFAOYSA-N	164.208	1.092	0	50	ADAA	
CC(C)(C)OC(=O)N1CCCCO1	91305479	IHMHHDDHCURPDK-UHFFFAOYSA-N	187.239	1.949	0	50	ADAA	in-vitro
CSc1nc(O)c2cc[nH]c2n1	100000558	YLZXOIATWSHVDK-UHFFFAOYSA-N	181.220	1.385	0	50	ADAA	in-vitro
CC1(C)NC(=O)[C@]2(C)C[C@@]12C	101043686	KLLCTGRQBPVHLQ-IUCAKERBSA-N	153.225	1.311	0	50	ADAA	
CC(=O)n1ncc2cc(O)ccc21	142195603	KNWHCZXVMBGJRE-UHFFFAOYSA-N	176.175	1.402	0	50	ADAA	
O[C@H]1Cc2ccc(F)cc2C1	143845917	OTJQIDXHQLVRFJ-VIFPVBQESA-N	152.168	1.285	0	50	ADAA	
CN1CCC[C@H]([C@H]2CCCN2)C1	239297257	DUVQFTFUAMXIGS-VHSXEESVSA-N	168.284	1.080	0	50	ADAA	in-vitro
CN[C@@H]1CC[C@H](C)[C@@H](C(=O)OC)C1	725358863	MUBNPQGWESJWFX-YIZRAAEISA-N	185.267	1.184	0	50	ADAA	
N[C@@H](C1CCCC1)C1(O)CCCC1	958528488	USUUKSRUTHMXMW-JTQLQIEISA-N	183.295	1.809	0	50	ADAA	
O=C1OCc2nc(Cl)ccc21	2325904056	OFWJPUYVLGHHOW-UHFFFAOYSA-N	169.567	1.405	0	50	ADAA	
NNc1cccc(C(F)(F)F)c1	139547	RSESUCWJKLHXEZ-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	in-vitro
Cn1c(CCN)nc2ccccc21	233869	KYWISJFMAVDXJU-UHFFFAOYSA-N	175.235	1.075	0	50	ADAA	in-vitro
Cc1ccc(-c2cn(N)c(N)n2)cc1	336889	QPEKNLWXAGQIPS-UHFFFAOYSA-N	188.234	1.155	0	50	ADAA	in-vitro
C/C=C/C(OCC)OCC	396121	ZUMISMXLQDKQDS-QPJJXVBHSA-N	144.214	1.962	0	50	ADAA	
CCCc1cc(C(=O)O)no1	873706	ZXWHSBZHRVKCGZ-UHFFFAOYSA-N	155.153	1.325	0	50	ADAA	
Cc1ccc(CO)c(O)c1	1595512	ROTDRFLEBIUGFT-UHFFFAOYSA-N	138.166	1.193	0	50	ADAA	
CCOCC[C@H](O)CC	1635585	LQIBOAZAEQOEMM-SSDOTTSWSA-N	132.203	1.184	0	50	ADAA	in-vitro
CC1(C)CCCN1	1691724	PHODFIDDEBEGCS-UHFFFAOYSA-N	99.177	1.148	0	50	ADAA	in-vitro
C/C=C/Br	2034620	NNQDMQVWOWCVEM-NSCUHMNNSA-N	120.977	1.915	0	50	ADAA	in-vitro
C[C@H](c1ccccc1)N1C[C@@H]1CO	2526516	BMEHDCBKAUDFBH-DFWSTUSTSA-N	177.247	1.424	0	50	ADAA	
COc1c(F)cc(O)cc1F	2527841	WPNHIYWMMCVBGE-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
S=C(S)N1CCCCC1	4403275	FAIPQCJQEAURIB-UHFFFAOYSA-N	161.295	1.687	0	50	ADAA	in-vitro
C[C@H]1CC=CC[C@@H]1CO	4528599	FNCRYRFSEYFWQZ-JGVFFNPUSA-N	126.199	1.581	0	50	ADAA	
CCC(=O)Nc1ccc(C(=O)O)cc1	5428045	TVJHNMWPMJPEFT-UHFFFAOYSA-N	193.202	1.733	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CCCO2	6681892	YIHDTNNFJDJYRG-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	in-vitro
CN(C)c1nc(Cl)c(C=O)s1	7989011	WQEAFACWNKVEMO-UHFFFAOYSA-N	190.655	1.675	0	50	ADAA	
COc1ccccc1CNC1CC1	8496009	GOOPSPCKQDXAKN-UHFFFAOYSA-N	177.247	1.947	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)c1ccc(C)cc1	12504931	PNLNOOURNGVKGL-JTQLQIEISA-N	193.246	1.558	0	50	ADAA	in-vitro
COCC[C@H]1CCCCN1C	15442131	SZEYRCDTSYNTIC-SECBINFHSA-N	157.257	1.507	0	50	ADAA	
COc1cc(C2(C(=O)O)CC2)ccn1	83278650	HVWNYPQMLIJPKZ-UHFFFAOYSA-N	193.202	1.206	0	50	ADAA	
N[C@@H](c1cccc2c1OCO2)C1CC1	84351195	RYBVYDDKDORCNH-SNVBAGLBSA-N	191.230	1.825	0	50	ADAA	
O=C(Nc1cc(C2CC2)[nH]n1)C1CC1	136711243	PNDKKRWAWYPLOO-UHFFFAOYSA-N	191.234	1.636	0	50	ADAA	
Cc1ccccc1CC(=O)CC(=O)O	138479299	DYBQQSLTYOCZGK-UHFFFAOYSA-N	192.214	1.581	0	50	ADAA	
c1nc2[nH]ncc2cc1C1CC1	218901845	QGWKNOFHKSCYAC-UHFFFAOYSA-N	159.192	1.835	0	50	ADAA	
Cc1cc(O)cc2sc(=O)oc12	238481579	DLJLTTCYUKKPIK-UHFFFAOYSA-N	182.200	1.869	0	50	ADAA	
O=C(O)[C@H](F)[C@H]1CCSC1	258633211	XXMJJGNEXBLQBT-CRCLSJGQSA-N	164.201	1.162	0	50	ADAA	
COc1cccc(C(=O)N(C)C)c1F	307338770	RBEXVZAMPISCCM-UHFFFAOYSA-N	197.209	1.536	0	50	ADAA	
C[C@H]1CNC[C@](C)(C(F)F)O1	521399155	FMBDLFMQDZFLHC-CAHLUQPWSA-N	165.183	1.019	0	50	ADAA	
COc1ccc(C=CC(=O)O)cc1	1857775499	AFDXODALSZRGIH-UHFFFAOYSA-N	178.187	1.793	0	50	ADAA	
CN(C)C[C@@H]1CCCSC1	2325759589	GIRMARMGZGYSQM-QMMMGPOBSA-N	159.298	1.691	0	50	ADAA	
Cc1nccnc1N1CCCCC1	1742	BJHCGMHPEKLROM-UHFFFAOYSA-N	177.251	1.775	0	50	ADAA	in-man
Cc1ncccc1OC[C@@H]1CCCN1	6562	YRVIKLBSVVNSHF-JTQLQIEISA-N	192.262	1.521	0	50	ADAA	investigational
CN1CCC[C@@]2(CCCNC2)C1	106624	HHIKCULWCMZQRO-SNVBAGLBSA-N	168.284	1.082	0	50	ADAA	in-vitro
CC(=O)c1cc(O)ccc1O	164902	WLDWSGZHNBANIO-UHFFFAOYSA-N	152.149	1.300	0	50	ADAA	endogenous,in-man
Cc1ccccc1OCCC(=O)O	203312	WDBZEBXYXWWDPJ-UHFFFAOYSA-N	180.203	1.849	0	50	ADAA	in-vitro
COc1ccccc1NC=O	409964	HTFKHRVOHMLBQC-UHFFFAOYSA-N	151.165	1.264	0	50	ADAA	
C[C@@](N)(CCc1ccccc1)C(=O)O	1652268	PHZKTNAAGCQMAO-LLVKDONJSA-N	193.246	1.421	0	50	ADAA	in-vitro
Cc1cc(N)ccc1C(=O)O	1681308	XRSQZFJLEPBPOZ-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro
COc1ccc([C@@H](O)[C@@H](C)N)cc1	1707632	OAUQWSYUJGFNKY-XCBNKYQSSA-N	181.235	1.076	0	50	ADAA	in-vitro
CCCOC(=O)CCC	2041123	HUAZGNHGCJGYNP-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
COCCn1cnc2ccccc21	2361160	JEUJFDMULHJHDL-UHFFFAOYSA-N	176.219	1.683	0	50	ADAA	
Cc1ccc(OCCOC(N)=O)cc1	2495475	WWGKAIVKCGQLSR-UHFFFAOYSA-N	195.218	1.469	0	50	ADAA	
Nc1ccc(Cl)c(CO)c1	2548298	LURSRRLUCSSCHJ-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
CCCC[C@H](C)C(N)=O	2895836	ZRLFRWNYFMYZEG-LURJTMIESA-N	129.203	1.298	0	50	ADAA	
CC(C)[C@@H]1CC[C@H](C)CC(=O)N1	3624433	PUUQDDMRHVFUDQ-IUCAKERBSA-N	169.268	1.947	0	50	ADAA	
CSC[C@H]1CCCN1	4234749	UAFBQROGXTXREC-ZCFIWIBFSA-N	131.244	1.101	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)N1CCCCC1	5326214	ITYAIFQYIIUEEY-VIFPVBQESA-N	185.267	1.424	0	50	ADAA	
COC(=O)CCc1cccc(F)c1	15014946	ZZUWMASGVAWMSC-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	in-vitro
CCN1CCC[C@@](C)(C(=O)O)C1	15635634	XRUYERPASDPHOS-SECBINFHSA-N	171.240	1.193	0	50	ADAA	in-vitro
C[C@@H](C1CCNCC1)N1CCCC1	16698318	OWZYCRVGUAGGFJ-JTQLQIEISA-N	182.311	1.470	0	50	ADAA	
Cc1nc(Cl)nc2nc[nH]c12	17148039	GSWWRXJYHSJFHJ-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	
Cc1cc(-n2cccn2)ccc1C=O	19089878	KDHRBBGULNYWMM-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
Fc1ccc2[nH]c3c(c2c1)CNCC3	19798361	MNWNSXZHWSTXTC-UHFFFAOYSA-N	190.221	1.953	0	50	ADAA	in-vitro
O[C@@H]1CCCC[C@@H]1N1CCCC1	21998094	QPIDLIAAUJBCSD-VHSXEESVSA-N	169.268	1.386	0	50	ADAA	in-vitro
C[C@@H](CN)c1ccc(O)cc1	32139717	ZGYDQXZKRDEGFR-ZETCQYMHSA-N	151.209	1.454	0	50	ADAA	
CCOC(=N)C1CC1	32915144	HIZBBMJRKKKMKY-UHFFFAOYSA-N	113.160	1.410	0	50	ADAA	in-vitro
C[C@@H]1CCCN(C[C@@H]2CCCN2)C1	39141027	COQYUGZWIWLLRG-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	in-vitro
FCC(F)CF	63148586	CAAVRWGWEIQJEH-UHFFFAOYSA-N	98.067	1.264	0	50	ADAA	in-vitro
OCc1cn2ccc(Cl)cc2n1	74376981	VMNAPSCBFLHMFG-UHFFFAOYSA-N	182.610	1.480	0	50	ADAA	in-vitro
COc1ccc2[nH]c(C(C)=O)nc2c1	76042131	LTMVASHNQABVTK-UHFFFAOYSA-N	190.202	1.774	0	50	ADAA	in-vitro
FCC(F)(F)Br	113766438	JADKSJUAZCGWNI-UHFFFAOYSA-N	162.936	1.944	0	50	ADAA	
CC(C)c1cc(=O)[nH]c2ccnn12	129032182	RSMTXWNSLHCLSU-UHFFFAOYSA-N	177.207	1.146	0	50	ADAA	
CCc1ccc(C(N)=O)c(F)c1	144552643	YCDMBFMRCWWHMP-UHFFFAOYSA-N	167.183	1.487	0	50	ADAA	
CN1CC[C@H](C(=O)O)[C@@H]2CCCC[C@H]21	250643440	UNHYVUZVUUOOIN-LPEHRKFASA-N	197.278	1.582	0	50	ADAA	
C[C@@]1(CN)C[C@@H]2C[C@@H]2C1	251114591	CYDOZGYIBANZSN-JIGDXULJSA-N	125.215	1.381	0	50	ADAA	
C[C@H]1C[C@@]2(C)C[C@@H](C(=O)O2)[C@H]1C(=O)O	252441037	BTIKJPRUQUGBSU-XIVUIJJLSA-N	198.218	1.049	0	50	ADAA	
Cc1cn(O)c2ccccc2[n+]1=O	334138833	KDJHRIOUZFTGPJ-UHFFFAOYSA-N	177.183	1.102	0	50	ADAA	in-vitro
Nc1ccccc1F	157599	FTZQXOJYPFINKJ-UHFFFAOYSA-N	111.119	1.408	0	50	ADAA	in-vivo
NOCc1cccc(F)c1	168990	INUFRNDIHFACLU-UHFFFAOYSA-N	141.145	1.216	0	50	ADAA	in-vitro
COc1ccc(NC(C)=O)c(OC)c1	396934	PUOPSKXVSJHFJF-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
COC(=O)c1cccc(N)c1C	403491	ZOOQFAUFPWXUMI-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H]1N	1602493	TYDMZADCGUWTCH-PHDIDXHHSA-N	99.177	1.134	0	50	ADAA	in-vitro
CC(=O)OCC(C)(C)COC(C)=O	1695426	ZFFGZCTVZNNVLP-UHFFFAOYSA-N	188.223	1.139	0	50	ADAA	
CC(=O)CC(=O)N1[C@H](C)CCC[C@H]1C	1700370	CTCYPVYXWWAIJW-RKDXNWHRSA-N	197.278	1.755	0	50	ADAA	
CCC(=O)OC[C@@H]1CCCO1	1850952	FMKCDSXOYLTWBR-ZETCQYMHSA-N	158.197	1.119	0	50	ADAA	endogenous,in-man
CC[C@@H]1CCCN1	2582573	JFZLDRUSMYBXRI-ZCFIWIBFSA-N	99.177	1.148	0	50	ADAA	in-vitro
COc1cc2c(cc1O)[C@H](C)NCC2	3847234	CBMULJVNWNTWJM-ZETCQYMHSA-N	193.246	1.608	0	50	ADAA	in-vitro
NCCCOCc1ccccc1	4218301	QFHLJYPKYWISHS-UHFFFAOYSA-N	165.236	1.552	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)CCN)c(C)c1	8732984	AOGNWLREBDWRNL-UHFFFAOYSA-N	192.262	1.591	0	50	ADAA	
CN1CCc2cc(C=O)ccc21	12370601	OZQGVTARHLDSTI-UHFFFAOYSA-N	161.204	1.491	0	50	ADAA	in-vitro
CCCNc1cc(Cl)ncn1	15021261	XWORSYQRPFDXTA-UHFFFAOYSA-N	171.631	1.952	0	50	ADAA	
CC[C@@H](N)c1cn(C)nc1C	20104078	UDGSAUOMGAGNBT-MRVPVSSYSA-N	153.229	1.138	0	50	ADAA	
NCc1cc(-c2cccs2)[nH]n1	20270434	USDNHWVNDNZXDX-UHFFFAOYSA-N	179.248	1.597	0	50	ADAA	in-vitro
COc1cnc(Cl)nc1	21298676	RSUBGBZOMBTDTI-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
c1cnc2c(c1)CCCN2	24190180	ZCZVGQCBSJLDDS-UHFFFAOYSA-N	134.182	1.440	0	50	ADAA	in-vitro
N[C@H]1CCCN(C2CCCC2)C1	31993093	BPEXQYURTRYAMW-VIFPVBQESA-N	168.284	1.352	0	50	ADAA	in-vitro
NC(=O)c1cccc(Cl)c1N	34226071	BINWIYVHWRWUSD-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
OCCn1ccc2c(Cl)ncnc21	36448550	JLUACDFRYAAZBB-UHFFFAOYSA-N	197.625	1.077	0	50	ADAA	
COCCCOc1cccc(C=O)c1	37506383	FBINSGQXGIWVAH-UHFFFAOYSA-N	194.230	1.914	0	50	ADAA	
COc1cccc2[nH]c(=O)ccc12	38265933	HJEKDEFGMGFUBE-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
FC1(F)CC12CCNCC2	39088300	NESANIIIIJLTDB-UHFFFAOYSA-N	147.168	1.395	0	50	ADAA	in-vitro
CC[C@H](N)c1cn2ccccc2n1	64038062	DSFAHIHQWKUINJ-QMMMGPOBSA-N	175.235	1.744	0	50	ADAA	
CCC[C@](C)(CN)OC	78724741	WRAHVOABERQQLB-SSDOTTSWSA-N	131.219	1.150	0	50	ADAA	
OCc1ccc2sccc2n1	204255587	NVMGNRVWJFZPKT-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	
Cc1ccccc1[C@H]1CNC[C@@H]1N	211419964	OAYRXZQFIGUTCS-MNOVXSKESA-N	176.263	1.009	0	50	ADAA	
COc1c(C(F)(F)F)ccnc1N	238429728	ULFTZYNIRAGCGQ-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
C=CC(=O)NC[C@H]1CC12CC2	575482587	LNHOXXFXFWNVFW-SSDOTTSWSA-N	151.209	1.089	0	50	ADAA	
COC1C(C)(C)C(N)C1(C)C	687769904	PIOUVJMSPKFDJZ-UHFFFAOYSA-N	157.257	1.395	0	50	ADAA	
Fc1ccc(N2CCNCC2)cc1	66094	AVJKDKWRVSSJPK-UHFFFAOYSA-N	180.226	1.235	0	50	ADAA	biogenic,in-vitro
COc1ccc(C)c(N)c1	157567	RPJXLEZOFUNGNZ-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
C[C@H]1C(=O)CCN[C@H]1c1ccccc1	270725	WXIFLNDOTSRSQF-JOYOIKCWSA-N	189.258	1.926	0	50	ADAA	
CC1(c2ccccn2)OCCO1	391280	PIMOKZUNAGGMDZ-UHFFFAOYSA-N	165.192	1.301	0	50	ADAA	
CNC(=O)NCCc1ccccc1	1696634	YCLJQUVEVLDQHI-UHFFFAOYSA-N	178.235	1.158	0	50	ADAA	
CCCCCC(=O)NCCC(=O)O	3683333	JTZLRSLCEFXNLL-UHFFFAOYSA-N	187.239	1.158	0	50	ADAA	
c1ccc2c(c1)OCCO2	3861305	BNBQRQQYDMDJAH-UHFFFAOYSA-N	136.150	1.458	0	50	ADAA	in-vitro
CCC(=O)Nc1cccnc1	5307420	QQASUXQGFWJISL-UHFFFAOYSA-N	150.181	1.430	0	50	ADAA	
CCc1cccc(CO)c1	5956513	JBXKSUUBAYVELX-UHFFFAOYSA-N	136.194	1.741	0	50	ADAA	in-vitro
Cc1occc1CN	12370515	JBJAKJOQAZHEJQ-UHFFFAOYSA-N	111.144	1.047	0	50	ADAA	in-vitro
O=C(O)c1ccc(C(F)(F)F)cn1	12505592	NJHGVAYLDHROPT-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
COC(=O)c1cncc(Cl)c1	14982487	TVUWLLCWQGXPSH-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
OCCCCCCCC[C@@H](O)CO	15022276	RHINSRUDDXGHLV-SNVBAGLBSA-N	190.283	1.063	0	50	ADAA	in-vitro
CO[C@H](CN)c1cccs1	15635426	FLXIOVQXMOFJRX-ZCFIWIBFSA-N	157.238	1.394	0	50	ADAA	in-vitro
Clc1cccnc1N1CCNCC1	19015148	HLCPXCHNWZGOMT-UHFFFAOYSA-N	197.669	1.145	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(F)cc1F	23119833	AZNJEWWLVHYJRW-UHFFFAOYSA-N	185.173	1.715	0	50	ADAA	
CCOC(=O)Cc1cccc(F)c1	35101675	PCRDXLQMKAJOMZ-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	
CC(=O)c1cccc2nn(C)cc12	36533321	SZIZXIWWAVDLEP-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
Cc1cccc(C2(C(N)=O)CCC2)c1	37389940	AHYUWVMMHYSLDS-UHFFFAOYSA-N	189.258	1.902	0	50	ADAA	
Cc1cnc(Cl)c(C(=O)O)c1	38531939	HGTOSTXLRLIKCJ-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)OCC2	39071179	FGMNFKJFNHRARH-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	
Cn1ccnc1-c1ccccc1O	40448420	CLROAKSNPWGIEW-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	
CN[C@H](C)C(=O)c1cccc(F)c1	44138221	PQIBROLLUQSNQI-SSDOTTSWSA-N	181.210	1.616	0	50	ADAA	in-vitro
CC(=O)C[C@]1(C)C[C@@H](C)C(=O)O1	45027634	RAXRMYHHFHRYRG-MUWHJKNJSA-N	170.208	1.307	0	50	ADAA	
CC(C)[C@]1(C)CNC(=O)C1	47218699	GFEZYKGTSSAURX-QMMMGPOBSA-N	141.214	1.169	0	50	ADAA	
NCc1ccc(F)s1	62701939	VXXWEUSVFUFULT-UHFFFAOYSA-N	131.175	1.346	0	50	ADAA	in-vitro
O=C(O)c1ccn2cccc2c1	84304183	MZGOUPQENOEKHJ-UHFFFAOYSA-N	161.160	1.638	0	50	ADAA	
O=C(O)[C@@]12CC[C@@H](O1)c1ccccc12	96029567	ZRBQIRRMWRKZTO-KOLCDFICSA-N	190.198	1.832	0	50	ADAA	
C[C@H](N)[C@H]1C[C@H]2CC[C@H]1C2	100096441	LPUCHTNHUHOTRY-XSPKLOCKSA-N	139.242	1.770	0	50	ADAA	in-vitro
NC[C@H]1OCCc2sc(F)cc21	117868735	SAADYZLXEVGUKG-ZCFIWIBFSA-N	187.239	1.460	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCC(=O)C(C)(C)C1	222965692	HGBVVHZXUGJKEV-MRVPVSSYSA-N	198.262	1.945	0	50	ADAA	
c1cnc(N[C@@H]2CCCNCC2)nc1	226473252	BWQKURBTHBPUER-SECBINFHSA-N	192.266	1.031	0	50	ADAA	
C[C@H]([C@@H]1CCNC1)N1CCCC1	238481334	YJFKQBKLZOOPFI-NXEZZACHSA-N	168.284	1.080	0	50	ADAA	
C1[C@H]2[C@H]1[C@@H]1[C@H]2[C@H]2[C@@H]3C[C@H]3[C@H]12	253588560	HUDWQNAHKGCFLU-FUYUSDPUSA-N	132.206	1.764	0	50	ADAA	
COC(=O)[C@@H]1CNc2ccsc2C1	260768063	NLODEMWSALEDEF-LURJTMIESA-N	197.259	1.505	0	50	ADAA	
Cc1cccc2c1OC[C@@H]([C@@H](C)N)C2	675064154	WRFBZKSJXVBKRR-KOLCDFICSA-N	191.274	1.893	0	50	ADAA	
C=CN1C(=O)NC2(CCCCC2)C1=O	393779	PTLIAHTYQGFAAV-UHFFFAOYSA-N	194.234	1.385	0	50	ADAA	
CNC(=O)Oc1ccc(C(C)=O)cc1	1768827	RLEQDIMSXBUMLQ-UHFFFAOYSA-N	193.202	1.607	0	50	ADAA	
CCNCc1ccccc1F	2510325	AEWPBFIYUCYSHZ-UHFFFAOYSA-N	153.200	1.935	0	50	ADAA	
CCCn1nc(N)cc1C	4298928	FPMWRTXRUDPAQA-UHFFFAOYSA-N	139.202	1.184	0	50	ADAA	in-vitro
CCCNC(=O)N1CCC[C@@H](C)C1	6726400	PEVQXFISEMLYJT-SECBINFHSA-N	184.283	1.838	0	50	ADAA	
Cc1ccc2nc(CCN)cn2c1	11569902	RJELLHWBXUSVQP-UHFFFAOYSA-N	175.235	1.144	0	50	ADAA	
Cc1csc(CCCN)n1	11632091	JIXXWWDGEMQMCJ-UHFFFAOYSA-N	156.254	1.343	0	50	ADAA	in-vitro
O=Cc1ccc2[nH]cnc2c1	12370311	ALCHVVTYAHQOFY-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
COCCOc1ccc(N)c(C)c1	14630757	JNBJSXHVRKXAGX-UHFFFAOYSA-N	181.235	1.602	0	50	ADAA	in-vitro
CCCc1nc2ccccc2[nH]c1=O	17302404	LNDVYFKYSASZJQ-UHFFFAOYSA-N	188.230	1.876	0	50	ADAA	
Nc1cnc(C(F)(F)F)nc1	26440929	LOOGTXVQDBMCOL-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
NCCc1nc2cc(Cl)ccc2o1	33420193	DRZOLCMPBBJILT-UHFFFAOYSA-N	196.637	1.982	0	50	ADAA	in-vitro
Cn1c(Cl)nc2cccnc21	34499275	YPHGAEKALDRGJE-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	
O=Cc1[nH]ccc1Cl	43199172	QEKBJFPAIJPKCX-UHFFFAOYSA-N	129.546	1.481	0	50	ADAA	
O=C(O)COc1cc(F)ccc1F	57218732	NLVMDNXMYYNPTJ-UHFFFAOYSA-N	188.129	1.428	0	50	ADAA	in-vitro
Cc1ccc(C(=O)[C@H](C)N)cc1	58114629	OHULHWHSUJEYIT-QMMMGPOBSA-N	163.220	1.525	0	50	ADAA	in-vitro
Cc1cccc2c1[C@H](N)CCO2	64034169	DSSUVKQMJDZIDG-MRVPVSSYSA-N	163.220	1.777	0	50	ADAA	in-vitro
O=C1OCc2ccc3c(c21)COCO3	71774092	VFZKDNAVVLAOIC-UHFFFAOYSA-N	192.170	1.224	0	50	ADAA	
CC(C)(C)c1cnc(C(=O)O)cn1	95698537	YGMCAXRLFSRQLP-UHFFFAOYSA-N	180.207	1.472	0	50	ADAA	
c1ccc(-n2ncc3c2CNC3)cc1	95705170	PEMSJUWNDMCQEZ-UHFFFAOYSA-N	185.230	1.476	0	50	ADAA	in-vitro
CC(=O)O[C@@H](C)[C]1[CH][CH][CH][CH]1	103639877	ZQFQRLBLSICHOZ-ZETCQYMHSA-N	151.185	1.343	0	50	ADAA	
NS(=O)(=O)CCCC1CCCC1	156962182	GIINLTHAAGFVDV-UHFFFAOYSA-N	191.296	1.245	0	50	ADAA	
COC(=O)[C@@H]1CCC(=O)[C@H](C)C1	196943649	DDHAFUJAOUJTNS-RNFRBKRXSA-N	170.208	1.165	0	50	ADAA	
Oc1cnn([C@@H]2CCCCO2)c1	238694371	ABKOWXIYQYXRMS-QMMMGPOBSA-N	168.196	1.288	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@H]12	253615912	MFZJGMQSIBNILS-YELLTUEFSA-N	176.259	1.825	0	50	ADAA	
C1CN[C@H](C2CCC2)CSC1	257970573	YPNAWUIOXCMYPD-VIFPVBQESA-N	171.309	1.882	0	50	ADAA	
C[C@@H]1CCN(CCCO)CC1(F)F	307481619	YEUKHCQCVOONGG-MRVPVSSYSA-N	193.237	1.346	0	50	ADAA	
COc1noc(C2CC2)c1C(=O)O	1775955965	CXEYLHLVRMCDDY-UHFFFAOYSA-N	183.163	1.259	0	50	ADAA	
COc1ccc2c(c1OC)CCC2=O	219414	XQODIRIVQXQUFN-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	in-vitro
CC1(C)C[C@@H](N)C[C@@](C)(CN)C1	388122	RNLHGQLZWXBQNY-PSASIEDQSA-N	170.300	1.489	0	50	ADAA	in-vitro
NC(=O)CCn1ccc2ccccc21	393920	VITGGSSBWKUFGR-UHFFFAOYSA-N	188.230	1.517	0	50	ADAA	in-vitro
Cc1ccc(NC=O)c(C)c1	394993	JOFDPSBOUCXJCC-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	in-vitro
Cc1ccc(CNC[C@H]2CCCO2)o1	793402	GFRLOYQDBHXKHZ-SNVBAGLBSA-N	195.262	1.857	0	50	ADAA	in-vitro
CCc1cccc2c1NC(=O)C2=O	1690864	YMZGAPGIOFRUFU-UHFFFAOYSA-N	175.187	1.384	0	50	ADAA	
COc1ccc(F)c(OC)c1	2584296	QLJNEPOEZGFNEA-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
CCOC(=O)c1ccnc(Cl)c1	2599083	IGRLNCOFYMWKBU-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
N=C(N)c1ccc(Cl)cc1F	2599222	KDFXGAPXFWKKNG-UHFFFAOYSA-N	172.590	1.763	0	50	ADAA	in-vitro
CCNCc1ccc(C)o1	4298822	JJNDMNKUTSKBDH-UHFFFAOYSA-N	139.198	1.698	0	50	ADAA	in-vitro
CCCCC(=O)CC(C)=O	4552334	GJYXGIIWJFZCLN-UHFFFAOYSA-N	142.198	1.725	0	50	ADAA	in-vitro
COc1cc(Cl)nc(Cl)n1	5357707	ZSNZDRHTTWBNGI-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	
S=C1NCc2ccccc2N1	5593870	VGNAMTKXQSLQJZ-UHFFFAOYSA-N	164.233	1.487	0	50	ADAA	
O=C(O)c1csc2c1CCNC2	6658107	JVRYZXPKMOJBQO-UHFFFAOYSA-N	183.232	1.092	0	50	ADAA	
CCCNCc1ccncc1	6869116	AGSCVLYVYOYYLU-UHFFFAOYSA-N	150.225	1.581	0	50	ADAA	in-vitro
C[C@H]1CCCN([C@@H](C)C(=O)O)C1	11953966	OCZRLJCNPUUQIX-YUMQZZPRSA-N	171.240	1.191	0	50	ADAA	in-vitro
C[C@@H]1CCc2c(C(=O)O)n[nH]c21	15444630	NFQIURPKSWTDGP-SCSAIBSYSA-N	166.180	1.158	0	50	ADAA	in-vitro
O=Cc1cc(F)c(F)cc1O	16158091	HRLWPXGNZQEUHM-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
N[C@H](C(=O)O)c1c(F)cccc1F	16697779	UQFQFMHLBQOCLY-ZETCQYMHSA-N	187.145	1.049	0	50	ADAA	in-vitro
Cc1nc(-c2ccc(CN)cc2)no1	19092631	LSTDWUOSWUXAJV-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	
C/C=C(\C)CN(CC)CCN(C)C	19642316	IJIAURMZNPMBJW-IZZDOVSWSA-N	184.327	1.836	0	50	ADAA	
CC(C)NC(=O)[C@@H](N)c1ccccc1	34754815	AOCWCZLEZLZYQF-JTQLQIEISA-N	192.262	1.211	0	50	ADAA	
Cn1c([C@H]2CCCO2)n[nH]c1=S	35324147	CYUJFCTXMGDVBY-RXMQYKEDSA-N	185.252	1.329	0	50	ADAA	
C1CNCC2(C1)CCOCC2	40457318	YOKJEAIVPCOLMU-UHFFFAOYSA-N	155.241	1.167	0	50	ADAA	in-vitro
Cc1cc(CO)c(C)cc1O	71773660	YDUMJRNWSQBETB-UHFFFAOYSA-N	152.193	1.501	0	50	ADAA	
O=C1[C@H]2CC[C@H]2[C@@H]2C[C@H]12	71785310	LJLICTIKKGSCKI-BWBBJGPYSA-N	122.167	1.231	0	50	ADAA	
C[C@H](O)c1cccnc1F	75852879	JUYIDKNNTBXRHG-YFKPBYRVSA-N	141.145	1.274	0	50	ADAA	in-vitro
COc1cc(Cl)ncc1F	83269483	OYQMZELAVIVTOM-UHFFFAOYSA-N	161.563	1.883	0	50	ADAA	in-vitro
C[S@](=N)(=O)c1ccc(F)cc1	100509406	MVTOEAWASXYEKY-NSHDSACASA-N	173.212	1.861	0	50	ADAA	in-vitro
O=[N+]([O-])c1ccc2c(c1)OCCNC2	140071140	BZBLNIGJHJCHEF-UHFFFAOYSA-N	194.190	1.077	0	50	ADAA	in-vitro
C[C@@H]1OB(O)c2ccc(Cl)cc21	203651450	JCPSUMGRTKEBKB-YFKPBYRVSA-N	182.415	1.119	0	50	ADAA	
CCn1ncc(Cl)c1C(=O)OC	234207986	OVZILRICQHMUJI-UHFFFAOYSA-N	188.614	1.343	0	50	ADAA	
CCc1cncc(N)c1C(=O)OC	238325006	AUFILBLFGAXCTD-UHFFFAOYSA-N	180.207	1.013	0	50	ADAA	
CSc1ccc(CC(=O)O)cc1N	238412261	KXFWRYQKURYRLQ-UHFFFAOYSA-N	197.259	1.618	0	50	ADAA	
Oc1cnc(NC2CCCC2)nc1	261493765	IVSBLPWFTHHOEC-UHFFFAOYSA-N	179.223	1.537	0	50	ADAA	
F[C@@H]1CNC[C@@H]1c1ccccc1	306709494	RGPBQGQCCHKURC-NXEZZACHSA-N	165.211	1.712	0	50	ADAA	
CC(C)Cn1cnc2[nH]ccc2c1=O	336229563	JMHQEFPTVPSEKZ-UHFFFAOYSA-N	191.234	1.381	0	50	ADAA	
CCOc1cc(C(F)F)[nH]n1	1535640723	VYUTUTJYTQNACV-UHFFFAOYSA-N	162.139	1.746	0	50	ADAA	
Cc1ccc(C)c(NC(=S)NN)c1	259198	GYBFXILIVLNLMM-UHFFFAOYSA-N	195.291	1.464	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC(c2ccccc2)=NO1	873837	HUFSZQCZMWZMKT-VIFPVBQESA-N	191.186	1.264	0	50	ADAA	in-vitro
CCN1C2=NCCN2c2ccccc21	1305851	GBBZCKXIAAPJEQ-UHFFFAOYSA-N	187.246	1.703	0	50	ADAA	
CC(=O)OCCc1ccccn1	1622062	QJMDHSUWAIPQAF-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	
O=Cc1nc2ccccc2o1	2530177	RXXZBZOUCQAOSC-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	in-vitro
C[C@H](N)Cc1cccc2c1OCO2	6021027	XOOVOZRNDZPGLF-ZETCQYMHSA-N	179.219	1.305	0	50	ADAA	in-vitro
C[C@@H](O)CNCC1CCCCC1	10474624	KGKWYIGOZOCLGK-SECBINFHSA-N	171.284	1.537	0	50	ADAA	
COC(=O)[C@H](C)C[C@H]1CCCCC1=O	34061385	OTPHUJJJZNBFAV-RKDXNWHRSA-N	198.262	1.945	0	50	ADAA	
Cc1nc(N)cs1	34363027	IDBINRAFJUIINL-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@@H](N)C2	38876462	HLXHCNWEVQNNKA-VIFPVBQESA-N	163.220	1.121	0	50	ADAA	in-vitro
NC(=O)c1ccc(Cl)nc1Cl	40434139	TZQZNPXAAMVOKE-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
CNCc1cccc(C(=O)O)c1	41582432	AHSZJFIEWNYYQL-UHFFFAOYSA-N	165.192	1.104	0	50	ADAA	in-vitro
Cc1coc(Br)n1	66345396	YCGXOBCNNSFZBC-UHFFFAOYSA-N	161.986	1.746	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(C)cc1C	72441887	XXHHTHRGBIZIIP-UHFFFAOYSA-N	177.247	1.592	0	50	ADAA	
CC1(C)CC(=O)CC[C@@H]1O	95698941	TVEFGDBEVBAUDD-ZETCQYMHSA-N	142.198	1.127	0	50	ADAA	in-vitro
O=Cc1cc(C(F)F)[nH]n1	211815785	SSASNWWZWLGETK-UHFFFAOYSA-N	146.096	1.160	0	50	ADAA	
c1ccc([C@@H]2COC3(COC3)N2)cc1	238048592	CPINVKYVAZMCNX-JTQLQIEISA-N	191.230	1.074	0	50	ADAA	
CCCCc1cnc(O)cn1	306657298	HTPIQEAXPSYASA-UHFFFAOYSA-N	152.197	1.525	0	50	ADAA	
CC(=O)CSc1ncccc1F	336254222	PPSDHBXFRDVWEE-UHFFFAOYSA-N	185.223	1.902	0	50	ADAA	
CC(C)Cc1nnc2n1CCOC2	656400971	CTFQGIYDBVEVQJ-UHFFFAOYSA-N	181.239	1.007	0	50	ADAA	
N=c1[nH]c(C2CC(=O)C2)cs1	1857783187	XEHVLWVUEBGNLV-UHFFFAOYSA-N	168.221	1.002	0	50	ADAA	
O=C1C=C(Nc2ccccc2)CO1	133694	CMEWGTYCQMDKHR-UHFFFAOYSA-N	175.187	1.539	0	50	ADAA	
O=C1C[C@H](c2ccccc2)CN1	217191	HOJZEMQCQRPLQQ-VIFPVBQESA-N	161.204	1.290	0	50	ADAA	
Cc1n[nH]c(C)c1CCC(=O)O	265290	NKTYLFMWIMKAKT-UHFFFAOYSA-N	168.196	1.044	0	50	ADAA	in-vitro
CCC(CC)C(=O)O	388073	OXQGTIUCKGYOAA-UHFFFAOYSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
CCC[C@H]1CCC(=O)O1	388712	VLSVVMPLPMNWBH-LURJTMIESA-N	128.171	1.492	0	50	ADAA	endogenous,in-man
Cc1cc(C)cc(OCC(=O)O)c1	394321	NIPZZANLNKBKIS-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vitro
Cc1nn(CCC(=O)O)c(C)c1C	818981	QYIVFNLMLRHHDH-UHFFFAOYSA-N	182.223	1.283	0	50	ADAA	in-vitro
CCn1cc(C=O)c(C)n1	862693	KHIVHAYYUUFWPH-UHFFFAOYSA-N	138.170	1.024	0	50	ADAA	in-vitro
NCCSCc1ccccc1	1671300	PNCWHIAZZSDHPU-UHFFFAOYSA-N	167.277	1.879	0	50	ADAA	in-vitro
C[C@H](N)C(C)(C)C	2166834	DXSUORGKJZADET-YFKPBYRVSA-N	101.193	1.380	0	50	ADAA	in-vitro
COc1cc(CCN)cc(OC)c1	5019775	ZHSFEDDRTVLPHH-UHFFFAOYSA-N	181.235	1.205	0	50	ADAA	
COc1ccc2c(c1)ncn2C	5331246	HQACNRVQEIYCKZ-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	
CNC(=O)NCc1ccc(F)cc1	9875475	HJHYSGYMJMTTEB-UHFFFAOYSA-N	182.198	1.255	0	50	ADAA	
NC[C@H]1CCN(c2ccccc2F)C1	11891576	FJDASTFCBOZLJP-SECBINFHSA-N	194.253	1.611	0	50	ADAA	
CN(C)C(=O)c1cccnc1Cl	13322887	QNZRJGJNLOMEGJ-UHFFFAOYSA-N	184.626	1.437	0	50	ADAA	in-vitro
Cc1cccc2nccn12	15858156	YFSMYPDRRLSNTH-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
COc1ccc2c(c1)CNCCC2	21989688	JKOHVMHTUKORNK-UHFFFAOYSA-N	177.247	1.731	0	50	ADAA	in-vitro
Clc1ccc2c(n1)CNC2	35269972	MSLXPRCFQNRAPN-UHFFFAOYSA-N	154.600	1.338	0	50	ADAA	in-vitro
COc1ccc2nn(C)cc2c1	38234110	RMHPLDTVLLYJAQ-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	
Brc1cccc2nncn12	38538082	HKIWBYJVFCZPIW-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(Cl)n1	39319894	ZCLSYJAUDAXCGN-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	in-vitro
Clc1ccc(N2CCOCC2)cn1	62465366	DAZFZIJYMKWDRY-UHFFFAOYSA-N	198.653	1.572	0	50	ADAA	in-vitro
C1C[C@@H]2C[C@H]1[C@@H]1CNC[C@@H]12	67425205	VBSDAMAWZZSZMY-SPJNRGJMSA-N	137.226	1.252	0	50	ADAA	
CC1(N)COC2(CCCCC2)OC1	67631191	LSJMYPKZMPEZCD-UHFFFAOYSA-N	185.267	1.411	0	50	ADAA	
Cc1c2ccc(C(=O)O)cc2nn1C	95707677	LPCBXSICRRCTAU-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	in-vitro
O=c1nc(S)[nH]c2cccc(F)c12	160205752	HQCPQXPYVZZUJL-UHFFFAOYSA-N	196.206	1.351	0	50	ADAA	
O=C(O)c1nccc(C(F)F)n1	212570190	ZNLRSYZXHJWQQG-UHFFFAOYSA-N	174.106	1.112	0	50	ADAA	
COC(=O)c1nccc(C(F)F)n1	224187106	ZHYSCSBYNOJUTN-UHFFFAOYSA-N	188.133	1.201	0	50	ADAA	
c1c(C2CC2)nnn1C1CCNCC1	231565377	ZQNFIMPZNWUMRM-UHFFFAOYSA-N	192.266	1.080	0	50	ADAA	
COC(=O)c1ccc(N)c(OC)c1F	238392718	WZDGEDJKYQGIGC-UHFFFAOYSA-N	199.181	1.203	0	50	ADAA	
FC(F)(F)[C@H]1[C@H]2CNCC[C@H]21	238557501	NDMYUCOTFFEXFA-NGJCXOISSA-N	165.158	1.404	0	50	ADAA	
C[Si](C)(C)CSCCCN	685965965	CNESDLLESCAVSR-UHFFFAOYSA-N	177.389	1.946	0	50	ADAA	
NC[C@H]1CCC12CCC2	1775955526	BETZWHQPTWVESS-SSDOTTSWSA-N	125.215	1.525	0	50	ADAA	
CNCc1ccsc1	64946	YZPQZFRRRSIHLR-UHFFFAOYSA-N	127.212	1.468	0	50	ADAA	in-vitro
COc1ccc(Br)cn1	403318	XADICJHFELMBGX-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	
C[C@@H](NCCCO)c1ccccc1	2243764	OCUYEHFIDUKNIU-SNVBAGLBSA-N	179.263	1.720	0	50	ADAA	in-vitro
CCC[n+]1ccccc1	2517103	CRTKBIFIDSNKCN-UHFFFAOYSA-N	122.191	1.384	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)CC(=O)O)c1C	3678211	LFLCQYMIXBDOQL-JTQLQIEISA-N	193.246	1.778	0	50	ADAA	in-vitro
O=C1CC[C@@H](c2cccnc2)N1	3869576	FXFANIORDKRCCA-QMMMGPOBSA-N	162.192	1.033	0	50	ADAA	endogenous,world
COC(=O)c1cc(N)ccc1Cl	4344261	LBNPBOFVHYOPIB-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
C[C@@H]1CNC(C)(C)C1	4744164	AJMDMNYTTSGFEL-LURJTMIESA-N	113.204	1.394	0	50	ADAA	in-vitro
COC(=O)c1ccc2cn[nH]c2c1	5086228	TUSICEWIXLMXEY-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
FCn1nnc2ccccc21	5520473	YKLFNMWOERVUEA-UHFFFAOYSA-N	151.144	1.358	0	50	ADAA	
Cc1ccn(C(C)C)n1	12396077	WVFOKFFWKPBELZ-UHFFFAOYSA-N	124.187	1.772	0	50	ADAA	in-vitro
CN(CC(=O)O)Cc1ccc(F)cc1	13495663	SVIUKAFPEDJVQR-UHFFFAOYSA-N	197.209	1.342	0	50	ADAA	in-vitro
Cc1cccnc1CNC(C)C	15635472	CVABCKIDOTTWHW-UHFFFAOYSA-N	164.252	1.888	0	50	ADAA	in-vitro
O=C1CCOc2ccccc21	15848231	MSTDXOZUKAQDRL-UHFFFAOYSA-N	148.161	1.652	0	50	ADAA	biogenic
Cc1cc2nc(C)c(=O)[nH]c2cc1C	17002020	RYSAKTAGNQULLG-UHFFFAOYSA-N	188.230	1.848	0	50	ADAA	in-vitro
COCCCCCC(=O)O	19091104	WUZBGMQIKXKYMX-UHFFFAOYSA-N	146.186	1.278	0	50	ADAA	in-vitro
Cc1cccnc1[C@H](N)C1CC1	19092866	LBRBZJUBGVFGGD-SECBINFHSA-N	162.236	1.800	0	50	ADAA	in-vitro
CN1CCN(Cc2cccs2)CC1	19536282	GNSXUKLYOCSYSS-UHFFFAOYSA-N	196.319	1.496	0	50	ADAA	
C[C@H]1CCCC[C@@H]1N1CCNCC1	19735302	ZYJADGWLXSPEIR-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	
COc1ccc2c(c1)CC[C@H]2C(=O)O	34165314	KWQZTFAAOCBAHM-SNVBAGLBSA-N	192.214	1.810	0	50	ADAA	
Cc1cccc(C=O)c1N	34223938	ONXVKRQZYPIRQJ-UHFFFAOYSA-N	135.166	1.390	0	50	ADAA	
Clc1cc2nccnc2cn1	36533556	JZAAFHCCXSMDIE-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1CCC[C@@H](C(=O)O)C1	43761402	LRLJMUGKMGWCAO-RNFRBKRXSA-N	186.207	1.352	0	50	ADAA	
Nc1cc(F)cc2c1NC(=O)CC2	49584906	XJJKLYZIDAWJHS-UHFFFAOYSA-N	180.182	1.293	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(Cl)n1	77010433	JHFKXHUKNYFWJM-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
CCOC(=O)c1ccnc2cc[nH]c12	79065261	ZMRFSHQYVZYAPJ-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	
O=C1CCC[C@@H](n2cccn2)C1	86601603	PETSOAKZLYHGNY-MRVPVSSYSA-N	164.208	1.567	0	50	ADAA	
C[C@H]1CNCCC1(F)F	95147687	ZNUSFHANDPUSAD-YFKPBYRVSA-N	135.157	1.251	0	50	ADAA	in-vitro
CC(C)CC1CC(=O)CC(=O)C1	100029489	LQNQODXUTPLCGH-UHFFFAOYSA-N	168.236	1.971	0	50	ADAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@H](C)[C@H]1C2	103841563	CSVKZAMGXWYMRQ-USZNOCQGSA-N	196.290	1.986	0	50	ADAA	
O=C(O)[C@@]1(F)CCCCC1(F)F	110916177	JYFQSOQHJWRRMS-LURJTMIESA-N	182.141	1.989	0	50	ADAA	in-vitro
Cc1cccc(C)c1[C@H]1CC(=O)N1	126640034	SCFGKINXVAGDIW-SECBINFHSA-N	175.231	1.864	0	50	ADAA	
CNC(=O)[C@@H](N)CC1CCCCC1	140662499	XCFBACFYVCYJCG-VIFPVBQESA-N	184.283	1.030	0	50	ADAA	
COc1ccc2c(c1)CCC[C@@H](N)C2	142357198	SYNPRKAQIYGCET-LLVKDONJSA-N	191.274	1.901	0	50	ADAA	
COC(=O)c1ccc(CN)cc1C	150032344	YMAPUPRDPAMWOC-UHFFFAOYSA-N	179.219	1.240	0	50	ADAA	
N#C[C@H]1CC[C@@H](C(=O)O)CC1	167408297	KJZWYCAIEUYAIW-LJGSYFOKSA-N	153.181	1.401	0	50	ADAA	
CC(=O)N1CC[C@H](O)[C@@H]2CCCC[C@H]21	215982249	OERDUQPBGKQXHJ-MXWKQRLJSA-N	197.278	1.158	0	50	ADAA	
[CH2]CCC	256080833	WPWHSFAFEBZWBB-UHFFFAOYSA-N	57.116	1.621	0	50	ADAA	
O=C1[C@H]2CCC[C@H]1[C@H](O)CC2	256173379	DXCDASFNJFCEFP-BIIVOSGPSA-N	154.209	1.127	0	50	ADAA	
O=C1NCc2cc(F)cc(F)c21	299890175	VISQWNPAUCDBNF-UHFFFAOYSA-N	169.130	1.208	0	50	ADAA	
CCCCOc1s[nH]c(=O)c1O	1505839925	SHFGQJRNEHHRSQ-UHFFFAOYSA-N	189.236	1.321	0	50	ADAA	
CN1CCC[C@H](c2nnc(S)o2)C1	1776110953	DZVNCPDDTMGEJM-LURJTMIESA-N	199.279	1.168	0	50	ADAA	
Nc1ccc2ncccc2c1	163693	RJSRSRITMWVIQT-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
CC(C)(C)c1ccno1	402340	GOYSWVUGDCGCPI-UHFFFAOYSA-N	125.171	1.972	0	50	ADAA	
CN(CC(=O)O)Cc1ccccc1	1730258	OZKZHAPLKMRAQT-UHFFFAOYSA-N	179.219	1.203	0	50	ADAA	in-vitro
Cn1cncc1Cl	1845610	NYDGOZPYEABERA-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
Fc1ccc(-c2nn[nH]n2)cc1	2471094	DTAOERLWDORJFR-UHFFFAOYSA-N	164.143	1.006	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1	2513960	NSENYWQRQUNUGD-CIUDSAMLSA-N	183.251	1.239	0	50	ADAA	in-vitro
CCN(N)c1ccc(C)cc1	2518359	IFARRRGGHHADCF-UHFFFAOYSA-N	150.225	1.695	0	50	ADAA	in-vitro
NC(=S)NCCCc1ccccc1	2528139	AGWZOAHAJCELJQ-UHFFFAOYSA-N	194.303	1.452	0	50	ADAA	in-vitro
O=c1[nH]cc(Br)cc1F	8698166	YBDFQCKEVWUHAP-UHFFFAOYSA-N	191.987	1.277	0	50	ADAA	in-vitro
CC(C)(C)c1n[nH]c(S)n1	9458253	HKLNUWXQCMKCNX-UHFFFAOYSA-N	157.242	1.391	0	50	ADAA	in-vitro
NC1(C2CCCC2)CC1	19092803	HWARWUMUEVDPCZ-UHFFFAOYSA-N	125.215	1.668	0	50	ADAA	
C1CCN(CN2CCCCC2)CC1	19318964	LRKYLKBLUJXTFL-UHFFFAOYSA-N	182.311	1.916	0	50	ADAA	
Nc1ccc(F)c(F)c1C(=O)O	21985406	CKPWBLHHQXCINB-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
O=C(O)c1ncc(Cl)nc1Cl	35635775	QRFOSHOPPFYNAH-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	in-vitro
Cn1cc2cccc(CO)c2n1	36533298	ABKJWCWEXIJKDE-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
CCOC(=O)c1nccc2[nH]ccc12	44184775	IWRBCFHIOKZTJY-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CCOC(=O)CC1CC1	47852802	AODPICOFZRYWKI-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	in-vitro
Cc1ccc(NC(=N)N)c(F)c1	52091881	WPPPBJOAADTKJU-UHFFFAOYSA-N	167.187	1.439	0	50	ADAA	
O=C(O)c1cnc2c(c1)CCCO2	66054424	AECRHVMMLYHHTH-UHFFFAOYSA-N	179.175	1.105	0	50	ADAA	in-vitro
Brc1nc2ccccn2n1	71863916	MJUSCWWLVUDRHT-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
C[S@](=O)CCc1ccccn1	95918167	FSDLCXBZJAANKQ-LLVKDONJSA-N	169.249	1.003	0	50	ADAA	
CC[C@@H]1NC=NC=C1Br	97756651	SATOWWCSWKAUNO-LURJTMIESA-N	189.056	1.633	0	50	ADAA	
Cc1nc(N)c2cccc(F)c2n1	168616329	MFJBYNMXHFSXRV-UHFFFAOYSA-N	177.182	1.660	0	50	ADAA	
C[C@H]1C[C@H](F)CCN1	213535922	YKJGQFJFDSSLBX-NTSWFWBYSA-N	117.167	1.096	0	50	ADAA	
NC[C@H]1CC[C@H](C(=O)NC2CC2)CC1	253115650	FRJOIHDAAQTXRK-KYZUINATSA-N	196.294	1.030	0	50	ADAA	
c1nc(C2CCOCC2)c[nH]1	256052251	MOCAEYNADNWZGS-UHFFFAOYSA-N	152.197	1.304	0	50	ADAA	
C[C@@H]1C(=O)[C@H]2CC[C@H]1CC21OCCO1	257356780	KFPNPQGFJKNGDB-XHNCKOQMSA-N	196.246	1.365	0	50	ADAA	
O=C(O)c1csc(C(=O)C2CC2)n1	757127260	YEZSHYQNBANSEH-UHFFFAOYSA-N	197.215	1.434	0	50	ADAA	
Cc1nc(C=O)cc(C(F)F)n1	1772795981	XJKZDVKMETYSMT-UHFFFAOYSA-N	172.134	1.535	0	50	ADAA	
O=C(O)[C@@H]1[C@@H](C2CC2)C1(F)F	1772799887	YYBBGDJIMVLIDH-UHNVWZDZSA-N	162.135	1.362	0	50	ADAA	
CCS(=O)(=O)c1ccc(N)cc1	1663826	CBJKYWQOFCTMLG-UHFFFAOYSA-N	185.248	1.062	0	50	ADAA	in-vitro
NNc1ccnc2ccc(F)cc12	2564387	IHJGCOWFOYAATP-UHFFFAOYSA-N	177.182	1.660	0	50	ADAA	in-vitro
Nc1nnc(-c2ccccc2Cl)o1	2566308	VVKFAXPORKOLTL-UHFFFAOYSA-N	195.609	1.972	0	50	ADAA	in-vitro
Nc1nnc(-c2ccc(O)cc2)o1	3166153	IEQCJAQNEVFLQV-UHFFFAOYSA-N	177.163	1.024	0	50	ADAA	
COc1cc(C[C@H](C)N)cc(OC)c1	3593511	PDCLPGSYMZLLDX-QMMMGPOBSA-N	195.262	1.594	0	50	ADAA	in-vitro
CNCc1ccc2c(c1)OCO2	4205841	CEPGPPSMCRKGFJ-UHFFFAOYSA-N	165.192	1.135	0	50	ADAA	in-vitro
CC(C)(C(=O)O)C(C)(C)C(=O)O	4921471	CDPPYCZVWYZBJH-UHFFFAOYSA-N	174.196	1.208	0	50	ADAA	
COc1ccc2c(c1)NC(=O)CO2	15019417	YWGRZAGXNFIQBO-UHFFFAOYSA-N	179.175	1.026	0	50	ADAA	
COc1cc(F)cc(C=O)c1	16158694	IBKNUJGSSUDSSJ-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
CC(C)[C@@H]1C[C@@H](C(=O)O)CCO1	19093593	OANZNLSVCHRGLN-YUMQZZPRSA-N	172.224	1.522	0	50	ADAA	
Nc1ccc([C@@H]2CCCNC2)cc1	22015348	COUOFYDJUDASPJ-SNVBAGLBSA-N	176.263	1.736	0	50	ADAA	in-vitro
Clc1cnnc(Cl)c1	34936284	JZSAUQMXKHBZEO-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
OCc1ccc2cnccc2c1	36533199	XIRLIZNMBKEUDD-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
CC1(CN)CCC1	44682129	NZBCGJVYSMLKRN-UHFFFAOYSA-N	99.177	1.135	0	50	ADAA	in-vitro
C[C@]12C=CC=C[C@](C)(C=C1)S2(=O)=O	45027851	ABDIBUHOTINJMO-AOOOYVTPSA-N	196.271	1.614	0	50	ADAA	
CC(C)(C)OC(=O)N1CC2(CCO2)C1	72194330	QOXFRPSIASGKGE-UHFFFAOYSA-N	199.250	1.396	0	50	ADAA	in-vitro
COc1ccc2c(c1F)C(=O)NC2	89211559	PBMQYRIHNKEHPH-UHFFFAOYSA-N	181.166	1.078	0	50	ADAA	in-vitro
O[C@@H]1CC[C@H]1C1CC1	95831330	MWMNUFYGXSZDQB-NKWVEPMBSA-N	112.172	1.167	0	50	ADAA	in-vitro
C[C@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@@H]2O	104302215	XVRPPAWRZLGDHQ-XGEHTFHBSA-N	182.263	1.619	0	50	ADAA	
O=C(O)c1nnc(C2CCC2)o1	156817627	BEPHAYVGFLVTPC-UHFFFAOYSA-N	168.152	1.035	0	50	ADAA	
COc1cc(NC(N)=O)ccc1F	162917745	YTBKBDHYTWXGKH-UHFFFAOYSA-N	184.170	1.325	0	50	ADAA	
CN1CC(c2ccc(N)cc2)C1	212140116	RJDUTFFJFOWRHL-UHFFFAOYSA-N	162.236	1.298	0	50	ADAA	
NC(=O)[C@@H]1CCC[C@@H]1NC1CCCC1	238620334	NAKUWILJWOVUEQ-ZJUUUORDSA-N	196.294	1.173	0	50	ADAA	
Oc1cnc(Cl)nc1Cl	238664391	MXKKWDVIKYMIRP-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	
CC(C)(C)NC1CC(C(=O)O)C1	259166102	GIWNLGZLKIYSRY-UHFFFAOYSA-N	171.240	1.238	0	50	ADAA	
N[C@@H](c1cccs1)C1(CO)CCC1	259588702	WNIGKMOZOAOZOL-VIFPVBQESA-N	197.303	1.911	0	50	ADAA	
C[C@H]1C[C@@H](Nc2ncccc2F)CO1	335441236	REVTZVXZXJYGIK-JGVFFNPUSA-N	196.225	1.810	0	50	ADAA	
C1CCN([C@H]2[C@H]3CC[C@H]2NC3)CC1	601012369	CBHXQIDLXJAWIF-AXFHLTTASA-N	180.295	1.223	0	50	ADAA	
COC(=O)c1ccc(N)cc1OC	53159	YUPQMVSYNJQULF-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
Cc1ccc(CC(N)=S)cc1	144850	NDIXABMZJKQGHJ-UHFFFAOYSA-N	165.261	1.824	0	50	ADAA	
CC(C)/C=C/C(=O)O	153584	QAOXMQCWUWZZNC-ONEGZZNKSA-N	114.144	1.283	0	50	ADAA	in-vitro
OC1CCN(C[C@@H]2CC=CCC2)CC1	183295	FCATXVVVXBWKJF-LLVKDONJSA-N	195.306	1.799	0	50	ADAA	
C1=CC2(CCCC1)OCCO2	410287	CQAUTOXIUPPFQV-UHFFFAOYSA-N	154.209	1.860	0	50	ADAA	
C[C@H](O)Cc1ccccc1	1684573	WYTRYIUQUDTGSX-QMMMGPOBSA-N	136.194	1.610	0	50	ADAA	in-vitro
O=Cc1cccnc1Br	2534064	GNFWMEFWZWXLIN-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
NCCCNCc1ccccc1	2564828	RFLHDXQRFPJPRR-UHFFFAOYSA-N	164.252	1.125	0	50	ADAA	in-vitro
C[C@H](N)c1ccc2c(c1)OCCO2	3705365	ABUSRLBOAUOYSM-ZETCQYMHSA-N	179.219	1.478	0	50	ADAA	in-vitro
Nc1cc(-c2ccc(F)cc2)n[nH]1	4234693	QYEHDCXFXONDPV-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
CNC(=S)NC1CCCCC1	5412926	PRAZUYSYQSKVQL-UHFFFAOYSA-N	172.297	1.413	0	50	ADAA	
CC(C)(O)c1cccc(O)c1	5962411	KNCICOZTHWGRMY-UHFFFAOYSA-N	152.193	1.620	0	50	ADAA	
CCSc1nc(C)cc(=O)[nH]1	8580587	GWLLWUMNUBVQDE-UHFFFAOYSA-N	170.237	1.190	0	50	ADAA	in-vitro
COc1cccnc1Br	12371813	PDOWLYNSFYZIQX-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
COCc1ccccc1C(=O)O	12480938	SZBJAHPVWKIPIU-UHFFFAOYSA-N	166.176	1.531	0	50	ADAA	in-vitro
CC(C)[C@H](C)n1nccc1N	19090069	ZAOULOXSSNTGTN-ZETCQYMHSA-N	153.229	1.682	0	50	ADAA	in-vitro
COC(=O)[C@@H](N)c1ccc(C)cc1	20247040	KHUUENJNFACTSN-VIFPVBQESA-N	179.219	1.168	0	50	ADAA	in-vitro
C1CCC2(CC1)CNC2	20380897	IBODJKKYTBNWTD-UHFFFAOYSA-N	125.215	1.540	0	50	ADAA	in-vitro
C1CC2(CCN1)CC2	20418012	GIBPTWPJEVCTGR-UHFFFAOYSA-N	111.188	1.150	0	50	ADAA	in-vitro
NC[C@H]1CCN1Cc1ccccc1	32629435	VEWIYLBNEGSCTO-LLVKDONJSA-N	176.263	1.220	0	50	ADAA	in-vitro
COc1ccc2c(N)nccc2c1	34579354	CPHNYLVFPAMYLD-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
CCOC(=O)c1cc2ncsc2[nH]1	39251776	JXHTWAWHXYONKY-UHFFFAOYSA-N	196.231	1.801	0	50	ADAA	
C[C@]12C[C@@H]1CCCC2=O	100993414	ZSCULIADDRFIKK-XPUUQOCRSA-N	124.183	1.766	0	50	ADAA	in-vitro
N[C@@H]1c2ccccc2CC[C@H]1F	238669449	BNAFJGMKSYBXFL-NXEZZACHSA-N	165.211	1.971	0	50	ADAA	
O=Cc1cc(O)ncc1C(F)(F)F	238678781	CDNCLSSJIKMFII-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
O=Cc1nc2cccc(O)c2s1	238726657	WLGJHGTVJMYIEW-UHFFFAOYSA-N	179.200	1.814	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12	536952293	VHPSMBLOFPORJW-IMFYSGRJSA-N	152.193	1.363	0	50	ADAA	in-vitro
Cc1nc(S)c2cccnc2n1	584883705	DMOMUMGACCNOAF-UHFFFAOYSA-N	177.232	1.622	0	50	ADAA	
C[C@@H]1NCC[C@H]1OCC1CC1	601012358	BHTXLMFWGYLXEZ-IONNQARKSA-N	155.241	1.163	0	50	ADAA	
C=CC(=O)NCCc1ncccc1F	1776007315	WNUGZEBFXFGQOS-UHFFFAOYSA-N	194.209	1.065	0	50	ADAA	
Cc1ncsc1C(=O)O	39459	ZGWGSEUMABQEMD-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
O=C(O)CSc1ccccn1	90808	IGJFLPNTKLFHMW-UHFFFAOYSA-N	169.205	1.258	0	50	ADAA	in-vitro
CNC(=O)c1cc(C)cc(C)c1	496680	OUVOUFRXCCSSDT-UHFFFAOYSA-N	163.220	1.663	0	50	ADAA	
c1ccncc1	895354	JUJWROOIHBZHMG-UHFFFAOYSA-N	79.102	1.082	0	50	ADAA	in-man,metabolite
Cc1cnccc1C(=O)O	1420691	OSMAGAVKVRGYGR-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
O=C1CCC[C@H]2C[C@@H]12	1722318	CINFRRXNDRBHMD-NTSWFWBYSA-N	110.156	1.376	0	50	ADAA	in-vitro
Nc1ccc2c(c1)C(=O)CC2	1757058	UOJCPAAEKXNPQT-UHFFFAOYSA-N	147.177	1.398	0	50	ADAA	in-vitro
CCc1ccc(C=O)o1	2243037	XADGZBXFWQHBDB-UHFFFAOYSA-N	124.139	1.655	0	50	ADAA	in-vitro
Cc1ccc(NN)cc1F	2243288	PNRQXRHFMKMXGX-UHFFFAOYSA-N	140.161	1.420	0	50	ADAA	in-vitro
N[C@H](CCO)c1cccc(Cl)c1	2535313	YQMOQQKIRFWPQL-SECBINFHSA-N	185.654	1.722	0	50	ADAA	in-vitro
CC(=O)CC(=O)C(C)(C)C	4807339	LCLCVVVHIPPHCG-UHFFFAOYSA-N	142.198	1.581	0	50	ADAA	in-vitro
Cc1ccc(CN)s1	5417705	XCBYYXLOEBELSB-UHFFFAOYSA-N	127.212	1.515	0	50	ADAA	in-vitro
CC1(C)SC[C@@H](CO)S1	5455216	MPNNLCONPWKVOX-RXMQYKEDSA-N	164.295	1.563	0	50	ADAA	
COc1cccc(OC)c1C[C@H](C)N	6020964	OHGNLLDQBKOWJW-QMMMGPOBSA-N	195.262	1.594	0	50	ADAA	in-vitro
Nc1ccccc1-c1nnc(S)o1	6534140	GTSDCSVJMSVSGX-UHFFFAOYSA-N	193.231	1.608	0	50	ADAA	
Cc1cccc(NCC(=O)O)c1	8702682	MBNHCNDYGNYTMZ-UHFFFAOYSA-N	165.192	1.492	0	50	ADAA	
Cc1nn(C(C)C)cc1C=O	12357817	BHBXFMBLZVNXDT-UHFFFAOYSA-N	152.197	1.585	0	50	ADAA	in-vitro
Oc1ccc2c(c1)OCC2	18530187	IAFNMXBIRZBSFU-UHFFFAOYSA-N	136.150	1.327	0	50	ADAA	
COc1ccccc1[C@@H]1C[C@H]1C(=O)O	31829256	QWTOSVJYKMLFEP-DTWKUNHWSA-N	192.214	1.883	0	50	ADAA	
O=C(O)CC1CCC(=O)CC1	34027345	JZAWBDIRCFFJBI-UHFFFAOYSA-N	156.181	1.220	0	50	ADAA	in-vitro
NCC1CCC(F)(F)CC1	34603825	XAAFYIOYLLPWMM-UHFFFAOYSA-N	149.184	1.771	0	50	ADAA	in-vitro
Brc1cccnn1	39088801	ILYSUJOMLYXAOC-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CC[C@@H]2O	39208871	LFEMDSQMJJGXAK-JTQLQIEISA-N	148.205	1.975	0	50	ADAA	in-vitro
O=C(O)c1cccc2ncsc12	45235839	ORSZGLLQNYSMNO-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
COc1ccc(-c2cc[nH]n2)cc1N	49478751	ZUMLCTZHKKULHP-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	
FC(F)[C@@H]1CCCN1	57218849	BRJUDDAYKBMPMV-BYPYZUCNSA-N	121.130	1.004	0	50	ADAA	in-vitro
O=S(=O)(c1ccccn1)C(F)F	68738097	YRQNSTAWTLXCEZ-UHFFFAOYSA-N	193.174	1.078	0	50	ADAA	
Oc1cccnc1C(F)(F)F	72265977	GRBFIRPGPOFDKK-UHFFFAOYSA-N	163.098	1.806	0	50	ADAA	in-vitro
O=C(O)[C@]12CC[C@H](O1)c1ccccc12	96029566	ZRBQIRRMWRKZTO-GXSJLCMTSA-N	190.198	1.832	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC[C@H]2CNCC[C@@H]2C1	141445928	KPJAVGQAVWJRLL-HLTSFMKQSA-N	183.251	1.097	0	50	ADAA	
Cc1cccc2c1NC(=O)CCC2=O	201090460	VUBLMNGAJFMPNV-UHFFFAOYSA-N	189.214	1.910	0	50	ADAA	
FC1(F)CC(N[C@@H]2CCSC2)C1	307011902	KIHJZGZARHKQDX-ZCFIWIBFSA-N	193.262	1.879	0	50	ADAA	
O=C(O)CCNC[C@]12CCCC[C@@H]1C2	693610237	PITIQGFNPSVZHE-MWLCHTKSSA-N	197.278	1.631	0	50	ADAA	
CN[C@@H]1CCCc2[nH]ccc21	725271356	FHYFBOUUCITWMA-MRVPVSSYSA-N	150.225	1.612	0	50	ADAA	
NCc1ccc2c(c1)CCO2	158517	WQXWNTPLZFVZNX-UHFFFAOYSA-N	149.193	1.080	0	50	ADAA	in-vitro
CCc1ccc(NC(N)=O)cc1	396581	PCKCTBMQZSHNNS-UHFFFAOYSA-N	164.208	1.740	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\C)OCC	1640830	ZOCYCSPSSNMXBU-VOTSOKGWSA-N	158.197	1.490	0	50	ADAA	
CCOC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2	1660257	ANEJUHJDPGTVIO-OCAPTIKFSA-N	197.234	1.339	0	50	ADAA	
Cc1ccccc1-c1nnc(N)o1	2039274	FOBZVVKLLZAFGN-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
C[C@@H]1CCSC1	2385180	DLABLFPCTXRQMY-RXMQYKEDSA-N	102.202	1.759	0	50	ADAA	in-vitro
Cc1ccc([C@H]2CNCCO2)cc1	2529094	XGHVNCBSWLLQCP-LLVKDONJSA-N	177.247	1.656	0	50	ADAA	in-vitro
On1nnc2ccc(Cl)cc21	2570270	TZCYLJGNWDVJRA-UHFFFAOYSA-N	169.571	1.322	0	50	ADAA	in-vitro
C=C(OC)n1nnc2ccccc21	5354003	GMRSTMWXHKXJHC-UHFFFAOYSA-N	175.191	1.506	0	50	ADAA	
NC(=S)c1ccc(Cl)cc1	5839325	OKPUICCJRDBRJT-UHFFFAOYSA-N	171.652	1.974	0	50	ADAA	in-vitro
CN1CCC/C(=C\Cl)C1=O	12416743	JLDOAZHTDVIZJR-AATRIKPKSA-N	159.616	1.361	0	50	ADAA	
O[C@@H]1C=C[C@H]2C[C@H]2CCC1	18771483	CJQSZWUWXGXLIW-VGMNWLOBSA-N	138.210	1.724	0	50	ADAA	
CNc1ccc(Br)cn1	21516533	KHPPOPZLVCZUPV-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O=C(O)c1cc2cnccc2o1	34157523	SPWZDQUIUXNYBL-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
CC(C)[C@@H](O)C(F)(F)F	43367896	FPIWJHHQCNHQIC-SCSAIBSYSA-N	142.120	1.566	0	50	ADAA	in-vitro
OC[C@H]1C[C@@H]1C(F)(F)F	57218872	YZAYHNYHJCPNAR-DMTCNVIQSA-N	140.104	1.177	0	50	ADAA	
COCCOCOCC(F)(F)F	72194211	VELOOMPEOHFDNC-UHFFFAOYSA-N	188.145	1.186	0	50	ADAA	in-vitro
COC(=O)c1ncc(C=O)cc1Cl	95763426	RGKVBFDNXXVBJQ-UHFFFAOYSA-N	199.593	1.334	0	50	ADAA	
COC(=O)c1cn(C)cc1C	163907039	TUMYWMIKKQMMSS-UHFFFAOYSA-N	153.181	1.120	0	50	ADAA	
N[C@@H]1CNCC[C@H]1C1CCCCC1	214315542	FILXCXWRYGLWJU-WDEREUQCSA-N	182.311	1.504	0	50	ADAA	
O=Cc1c[nH]cc1Br	238051623	YPHTZOJAYSPYBS-UHFFFAOYSA-N	173.997	1.590	0	50	ADAA	
CCCc1coc(C(=O)O)n1	1536221423	FAUDRUCYSLAXBX-UHFFFAOYSA-N	155.153	1.325	0	50	ADAA	
Cc1ccccc1[C@@H](N)CC(=O)O	170074	GORGZFRGYDIRJA-VIFPVBQESA-N	179.219	1.470	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1OCO2	332540	DBUAYOWCIUQXQW-UHFFFAOYSA-N	166.132	1.114	0	50	ADAA	biogenic,in-vitro
O=C(O)c1cccc(O)c1	388754	IJFXRHURBJZNAO-UHFFFAOYSA-N	138.122	1.090	0	50	ADAA	endogenous,in-man
COc1ccccc1C[C@@H](C)C(=O)O	1691698	LCRORJOEAPJBDW-MRVPVSSYSA-N	194.230	1.958	0	50	ADAA	
O=C(O)Cn1cnc(Cl)c1Cl	2380503	LAKBJWRGGUVXKN-UHFFFAOYSA-N	195.005	1.275	0	50	ADAA	
COc1c(N)cccc1Cl	2528177	VPZJHTWLWKFPQW-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	
Cn1cc(N)c(C(F)(F)F)n1	2537831	OHASPUNAEXVWEP-UHFFFAOYSA-N	165.118	1.021	0	50	ADAA	in-vitro
c1cc2c(s1)CCNC2	2553922	OGUWOLDNYOTRBO-UHFFFAOYSA-N	139.223	1.394	0	50	ADAA	in-vitro
O=C(O)C[C@H]1Cc2ccccc2CN1	2575626	QYYIBCOJRFOBDJ-SNVBAGLBSA-N	191.230	1.176	0	50	ADAA	in-vitro
COc1cccc([C@H](N)CC(=O)O)c1	3678210	FGMPGCPZEOXEES-SECBINFHSA-N	195.218	1.170	0	50	ADAA	in-vitro
Fc1ccc([C@H]2CCNC2)cc1	4384537	IWOQWISAVOSATC-VIFPVBQESA-N	165.211	1.903	0	50	ADAA	in-vitro
Cc1cc(C)c2[nH]nnc2c1	5285849	CWZTZNQOPPLKOK-UHFFFAOYSA-N	147.181	1.575	0	50	ADAA	
Cc1cccnc1C(=O)NC(C)(C)C	6925284	XYBOIZQGIVYRFV-UHFFFAOYSA-N	192.262	1.918	0	50	ADAA	in-vitro
N[C@@H]1COc2ccccc21	8699617	PLCGAGSBVAGXMP-SSDOTTSWSA-N	135.166	1.079	0	50	ADAA	in-vitro
Nc1nn(-c2ccccc2)c(=S)[nH]1	13115178	LGTVZBMFUQZSDK-UHFFFAOYSA-N	192.247	1.512	0	50	ADAA	
O=C(O)c1ccc(CO)cc1F	16158692	ZCRWSMHXYHEAQD-UHFFFAOYSA-N	170.139	1.016	0	50	ADAA	in-vitro
CC[C@H](C)[C@@]1(C)O[C@@H]1C(=O)OC	17352411	YXFJXZHEINXRQW-LKEWCRSYSA-N	172.224	1.363	0	50	ADAA	in-vitro
COc1ccc2c(CN)c[nH]c2c1	20269184	MMRWUJQPQPEBBB-UHFFFAOYSA-N	176.219	1.635	0	50	ADAA	
CNC(=O)CC(=O)c1ccccc1	20328884	SPZJJGMSAFGCHX-UHFFFAOYSA-N	177.203	1.005	0	50	ADAA	in-vitro
CNc1ncc(C)cc1N	39051307	UAJPVEHDCSHTCJ-UHFFFAOYSA-N	137.186	1.014	0	50	ADAA	
C[C@]12CC=CC[C@@]1(C)C(=O)NC2=O	43761805	WZLRGFCBOZGAPN-AOOOYVTPSA-N	179.219	1.005	0	50	ADAA	
NCC1CCC2(CC1)CC2	44137500	JEDATJQHUZRDBE-UHFFFAOYSA-N	139.242	1.916	0	50	ADAA	in-vitro
Fc1cncc2[nH]ccc12	82410892	JCEHYFFOPVMPKB-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	
Cc1cccc2nc(N)n(C)c12	94350718	HOMNAVGFMHNVBH-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	
CC[C@H]1CC[C@@H](O)CC1	100072784	RVTKUJWGFBADIN-ZKCHVHJHSA-N	128.215	1.948	0	50	ADAA	
O=C(S)Cc1cscn1	201015885	RFCZAWWGCPQDJR-UHFFFAOYSA-N	159.235	1.142	0	50	ADAA	
C[C@@H](N)[C@@H]1COc2ccc(F)cc2C1	675063913	UANCUGLHHBAYOL-APPZFPTMSA-N	195.237	1.724	0	50	ADAA	
CC(=O)Oc1c(C)cccc1C(=O)O	1221	XRBMKGUDDJPAMH-UHFFFAOYSA-N	194.186	1.619	0	50	ADAA	biogenic,in-vitro
NCCc1c[nH]c2ccc(F)cc12	77278	ZKIORVIXEWIOGB-UHFFFAOYSA-N	178.210	1.808	0	50	ADAA	biogenic,in-vivo
CCOC(=O)[C@@H]1O[C@H]1c1ccccc1	120332	GOMAKLPNAAZVCJ-VHSXEESVSA-N	192.214	1.690	0	50	ADAA	endogenous,in-man
O=C(O)CCn1ncc2ccccc21	315584	KWLUWAKLSFDQNN-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	
Cn1cc2ccc(N)cc2n1	328081	MHCWLERQNFATHZ-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
CC1(C)NS(=O)(=O)c2ccccc21	388536	XHTPPQBDONGRAF-UHFFFAOYSA-N	197.259	1.214	0	50	ADAA	
COC(Cc1ccccc1)OC	391851	WNJSKZBEWNVKGU-UHFFFAOYSA-N	166.220	1.848	0	50	ADAA	endogenous,in-man
CC[n+]1ccccc1C	1297845	FUZQTBHDJAOMJB-UHFFFAOYSA-N	122.191	1.302	0	50	ADAA	
Fc1ccc(Cl)nc1	2384133	QOGXQLSFJCIDNY-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
Cc1nc2ccccn2c1C=O	2392002	MCSIFRRJDAQKML-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
Cn1cc(Br)cn1	6072394	IXJSDKIJPVSPKF-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
Cc1ccc(C)nc1	8294955	XWKFPIODWVPXLX-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	
N[C@@H]1CCc2c(F)cccc21	8699612	SIIMRBDZNUKOAC-SECBINFHSA-N	151.184	1.772	0	50	ADAA	in-vitro
CC(C)[C@@H](O)C1CCNCC1	12382028	OWZCWTGEQMLUNC-SECBINFHSA-N	157.257	1.003	0	50	ADAA	in-vitro
CC(=O)n1ncc2cc(Cl)ncc21	12647892	MBQYZUMHHMYCBJ-UHFFFAOYSA-N	195.609	1.745	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(Cl)nn1	15444623	JGILMNHDPYZDPZ-UHFFFAOYSA-N	172.571	1.137	0	50	ADAA	in-vitro
Cc1cccn2cc(C=O)nc12	19767912	ZUQFHQQPWQVWSO-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	
COC(=O)c1ccc(OC)cc1N	21299498	CEKCJQBZVNIMLD-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
N[C@@H]1C[C@@H]1c1ccc(F)cc1	32005666	GTYFDGYGRFJTKJ-RKDXNWHRSA-N	151.184	1.640	0	50	ADAA	in-vitro
C/C=C/CCCC(=O)O	33820273	KPSZWAJWFMFMFF-NSCUHMNNSA-N	128.171	1.817	0	50	ADAA	
COC(=O)c1ccn2ccnc2c1	34465626	KYHRVKMXYXBEQN-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
COc1nccc(Br)n1	36533197	PVSARKGLAVSMNA-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
Oc1cccc([C@H]2CCCN2)c1	71482742	DSELUURJNITILG-SNVBAGLBSA-N	163.220	1.817	0	50	ADAA	in-vitro
C=CC(=O)O[C@@H]1CCCCO1	98050688	FGWRVVZMNXRWDQ-MRVPVSSYSA-N	156.181	1.242	0	50	ADAA	
Cc1cncc(Cl)c1CO	201047001	XPYDITAPZIXGNC-UHFFFAOYSA-N	157.600	1.536	0	50	ADAA	
CCCc1cccnc1C(=O)O	201350126	RGBUVKDPPSGIGH-UHFFFAOYSA-N	165.192	1.732	0	50	ADAA	
COC(=O)[C@@H]1Cc2c(C)cccc2N1	211869040	JGXXKBMQVGKEEG-JTQLQIEISA-N	191.230	1.505	0	50	ADAA	in-vitro
NCc1c(F)ccc2[nH]ccc12	215598123	XXVSEWJCWRCTFG-UHFFFAOYSA-N	164.183	1.766	0	50	ADAA	
O=C1CC=C(Br)C=N1	226064245	ZJKISIBCMXLBAT-UHFFFAOYSA-N	173.997	1.266	0	50	ADAA	
C[C@@H]1CCC[C@H](N[C@@H]2CC[C@H]2O)[C@@H]1C	306307514	FQOPXBVFFSFLOC-RMPHRYRLSA-N	197.322	1.924	0	50	ADAA	
CC(=O)N[C@@H](CN(C)C)c1ccco1	1875321255	ACGGKPHJFGYJOX-VIFPVBQESA-N	196.250	1.018	0	50	ADAA	
F[C@@]1(Cl)CC12CCNCC2	1875389218	GNVDNVMNDOEZQP-ZETCQYMHSA-N	163.623	1.665	0	50	ADAA	
C[C@H](NCCC(=O)O)c1ccccc1	245620	QYOGWZCNJDREPR-VIFPVBQESA-N	193.246	1.812	0	50	ADAA	in-vitro
COc1ccc(OC)c(CCN)c1	389703	WNCUVUUEJZEATP-UHFFFAOYSA-N	181.235	1.205	0	50	ADAA	in-vitro
COc1ccc(F)cc1CC(=O)O	1732073	WGZCWKASVDIAOH-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
Ic1ncc[nH]1	2531019	MHHDMDLNVVCTAJ-UHFFFAOYSA-N	193.975	1.014	0	50	ADAA	in-vitro
O=C(O)C[C@H]1C[C@@H]2CC[C@H]1C2	2534414	FYHBMPWRHCWNBC-GJMOJQLCSA-N	154.209	1.897	0	50	ADAA	
Cc1cc(C)cc([C@@H](N)C(=O)O)c1	3676878	YDZDSCDHEYQPSA-SECBINFHSA-N	179.219	1.388	0	50	ADAA	in-vitro
COC(=O)c1ccsc1NC(C)=O	4088505	MLAPMAXKPXBHKO-UHFFFAOYSA-N	199.231	1.493	0	50	ADAA	in-vitro
CC1=C[C@@H](C)C(=O)NC(C)=C1	5763471	YJAFQWJBXHPEBM-SSDOTTSWSA-N	151.209	1.602	0	50	ADAA	
CC(C)C[C@H](O)C1CCNCC1	12382168	HGFKBMNAAHURFG-JTQLQIEISA-N	171.284	1.393	0	50	ADAA	in-vitro
Fc1ccc2c(c1)CNCC2	16082964	LNORDFUGQNAJMQ-UHFFFAOYSA-N	151.184	1.471	0	50	ADAA	biogenic,in-vitro
Cc1nc2ccc(N)cn2c1C	20393239	GJFTUFNJLUFAMP-UHFFFAOYSA-N	161.208	1.533	0	50	ADAA	
Nc1ncc(Cl)c2[nH]cnc12	36436910	JNVAYRKQQLXCQL-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	
c1cc([C@@H]2CCCNC2)on1	82407697	CJSMBSPCAQFIGB-SSDOTTSWSA-N	152.197	1.142	0	50	ADAA	
Cc1nc(Cl)c2ncccc2n1	96311279	ODXNTVOPYNTGSF-UHFFFAOYSA-N	179.610	1.987	0	50	ADAA	
CC[C@H]1CNC[C@H]1N1CCC(C)CC1	160936623	RRFJRMMQCHOATH-NWDGAFQWSA-N	196.338	1.716	0	50	ADAA	
C=CC(=O)N[C@H]1CCOC(C)(C)C1	163988810	DTJCXFAVRGSZMG-QMMMGPOBSA-N	183.251	1.246	0	50	ADAA	
C1CO[C@]2(CN1)C[C@H]1CC[C@H]2C1	238854516	ODECTYZAQXQODK-GUBZILKMSA-N	167.252	1.165	0	50	ADAA	in-vitro
CCCCOc1ncccc1O	261493630	GESREQFXGRVANF-UHFFFAOYSA-N	167.208	1.966	0	50	ADAA	
CC(C)C1=C[C@H]2C(=O)NC=N[C@@H]2S1	307082355	AQFLFIVBEGQSOM-IMTBSYHQSA-N	196.275	1.374	0	50	ADAA	
CC[C@H]1NCC[C@@H]1N1CCCC1	575550705	VPNWARVBIWQBQX-ZJUUUORDSA-N	168.284	1.223	0	50	ADAA	
C[C@@H]1CCN[C@H](C2CCCCC2)[C@@H]1N	757214834	UEKRERPVWAFISZ-YUSALJHKSA-N	196.338	1.892	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2[C@@H]1C2(F)F	1772715825	WGLFEUAWPWVCGR-UOWFLXDJSA-N	162.135	1.362	0	50	ADAA	
CC(=O)c1ccc2c(c1)OCO2	154661	BMHMKWXYXFBWMI-UHFFFAOYSA-N	164.160	1.618	0	50	ADAA	biogenic,in-vitro
CCOC(=O)c1cccnc1C	389506	TZORNSWZUZDUCU-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
O=C(O)c1cccc(-c2cn[nH]c2)c1	4294283	BXSUQWZHUHROLP-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
CC(C)N1CC(C)(C)NC1=S	5442055	BYHBWAODCZSHPZ-UHFFFAOYSA-N	172.297	1.364	0	50	ADAA	
NC[C@H]1CCN(C2CCCC2)C1	11891220	MGDCKTCOYNYEIP-SECBINFHSA-N	168.284	1.210	0	50	ADAA	
Cc1ccc2c(C(=O)O)[nH]nc2c1	14984622	PXMCNJOQYWBJDO-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
Clc1cncc(-n2cccn2)n1	15021214	WGFZJZXNZJZULL-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
CNCc1n[nH]c2c1CCCCC2	19088479	SFPCZJNCDYVBQT-UHFFFAOYSA-N	179.267	1.398	0	50	ADAA	in-vitro
COc1ccc([C@@H](N)CF)cc1	20285885	GNDIMHGDBHXPAB-VIFPVBQESA-N	169.199	1.665	0	50	ADAA	in-vitro
Cc1ccc2nc(C(=O)O)c(F)n2c1	20354504	XHUKVCICDHOTLL-UHFFFAOYSA-N	194.165	1.480	0	50	ADAA	in-vitro
CC(C)NCc1cncs1	22861742	WFMLYAYPHIBHLW-UHFFFAOYSA-N	156.254	1.641	0	50	ADAA	
COC(=O)c1cnc2[nH]nc(C)c2c1	32914808	YJXJLESRRZVQPW-UHFFFAOYSA-N	191.190	1.053	0	50	ADAA	in-vitro
O=c1cc[nH]c2cc(F)cc(F)c12	35731118	DGVWPJMXBHHTPO-UHFFFAOYSA-N	181.141	1.806	0	50	ADAA	in-vitro
N[C@@H]1CCc2[nH]c3ccccc3c2C1	36459481	UFRCIKMHUAOIAT-MRVPVSSYSA-N	186.258	1.984	0	50	ADAA	in-vitro
O[C@@H]1CNc2ccccc2C1	39244715	BCUWDJPRIHGCRN-QMMMGPOBSA-N	149.193	1.016	0	50	ADAA	in-vitro
COC(=O)c1ccncc1F	47202390	KAXQMQPQJSMLLM-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
COC(=O)c1cnc(OC)c(F)c1	47202616	HJBPCUZDKHCJRR-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	in-vitro
Cc1ccc2c(Cl)ncnc2n1	75629671	WIFRGDCMHQEADW-UHFFFAOYSA-N	179.610	1.987	0	50	ADAA	in-vitro
Cn1cc2c(Cl)ncnc2n1	95707364	YTJDHSWUMLKUCQ-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	
c1cc[cH-]c1	100029832	SINKOGOPEQSHQD-UHFFFAOYSA-N	65.095	1.406	0	50	ADAA	in-vitro
CC1=CN=NC(=O)C1	100229923	UTFJNHLFIUKNCF-UHFFFAOYSA-N	110.116	1.273	0	50	ADAA	in-vitro
O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	104940870	QIBGUXADVFUERT-SRQGCSHVSA-N	152.237	1.803	0	50	ADAA	
N[C@H]1CCC[C@H](OC(F)F)C1	158851515	USDBMIDEVGRNIN-WDSKDSINSA-N	165.183	1.496	0	50	ADAA	in-vitro
Cc1cc(Cl)nc2nc[nH]c12	206021884	RXNPGJXAAMFJJW-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	
CC1(C)[C@@H](N)C[C@H]1CCC(=O)O	211156409	IFSZZMXHEGRJAQ-RQJHMYQMSA-N	171.240	1.225	0	50	ADAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)O)NC[C@]32C	216167834	NLVKXUMJDTWACF-CZULRBLNSA-N	195.262	1.239	0	50	ADAA	
O=C1CCC2(CCC2)CN1	229699446	YXZCIKNKJHXGCU-UHFFFAOYSA-N	139.198	1.067	0	50	ADAA	
COC(=O)c1c[nH]c(C=O)c1C1CC1	259890646	WILZIIJAMZKAAF-UHFFFAOYSA-N	193.202	1.491	0	50	ADAA	
CCOC(=O)C[C@H]1CCNC1(C)C	260018172	HSBZNIIPCBHBML-MRVPVSSYSA-N	185.267	1.328	0	50	ADAA	
CCC(CC)C[C@@H]1CCN[C@@H]1C(=O)O	261361067	AUYXPDTZUHULRC-UWVGGRQHSA-N	199.294	1.875	0	50	ADAA	
C[C@@H]1CCC[C@@H](N[C@@H]2CC[C@H]2O)[C@@H]1C	306307505	FQOPXBVFFSFLOC-LZQZFOIKSA-N	197.322	1.924	0	50	ADAA	
NC1(c2noc(C3CCC3)n2)CCC1	306402540	QIBOGTDLZHVOTH-UHFFFAOYSA-N	193.250	1.675	0	50	ADAA	
NC1CC(COc2ccccc2)C1	699290557	IKRXOEUUTNCUIS-UHFFFAOYSA-N	177.247	1.803	0	50	ADAA	
C=CC(=O)N=c1cc[nH]c2cccnc12	863970422	JGDDJHHPGCOTCO-UHFFFAOYSA-N	199.213	1.176	0	50	ADAA	
O=C(O)c1cnn([C@@H]2CC2(F)F)c1	950756206	XOSUOSQZVIFQJM-RXMQYKEDSA-N	188.133	1.161	0	50	ADAA	
CC[C@H](N)[C@]1(O)C[C@@H](C)C[C@@H](C)C1	958527517	BBZFLMDIONXGPM-VLEAKVRGSA-N	185.311	1.911	0	50	ADAA	
CNCC[C@@H](NC(C)=O)C(C)(C)C	1857783565	YLJLIXUSFCTFGN-SECBINFHSA-N	186.299	1.147	0	50	ADAA	
CC(C)[C@H](N)C(=O)NC1CCCCC1	252370	NTLOVUMPYFDNSG-JTQLQIEISA-N	198.310	1.419	0	50	ADAA	in-vitro
Nc1cccc(N2CCOCC2)c1	381810	ZJWLMZURLIHVHE-UHFFFAOYSA-N	178.235	1.105	0	50	ADAA	in-vitro
COc1ccc(F)cc1C(=O)O	403411	WPXFJBPJUGMYOD-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
COc1cccc(C(=O)NC2CC2)c1	478714	RFKMUBRDANYKOT-UHFFFAOYSA-N	191.230	1.587	0	50	ADAA	
CC[C@]1(C)C[C@H](C(N)=S)CCO1	495709	NHIYLBXZECILLA-VXNVDRBHSA-N	187.308	1.868	0	50	ADAA	
Clc1ccc(C2=NCCN2)cc1	608390	XUMWMBLBTZAVLW-UHFFFAOYSA-N	180.638	1.690	0	50	ADAA	in-vivo
CSCCC(C)=O	1850546	DRGHCRKOWMAZAO-UHFFFAOYSA-N	118.201	1.329	0	50	ADAA	endogenous,in-man
Cc1cccc(CN)c1	2015949	RGXUCUWVGKLACF-UHFFFAOYSA-N	121.183	1.454	0	50	ADAA	in-vitro
COc1cc(C=O)ccc1C	2598930	TVDHPUFLDYYBPO-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
CC(C)C(=O)NOC(C)(C)C	3132393	LMVCSHFTGRYQNW-UHFFFAOYSA-N	159.229	1.489	0	50	ADAA	
Cc1sc2nc(CCN)cn2c1C	11567003	VTXNPNBARYALFJ-UHFFFAOYSA-N	195.291	1.514	0	50	ADAA	in-vitro
CNCc1ccc(O)cc1	11920608	AMKMYXVFAOJGGQ-UHFFFAOYSA-N	137.182	1.112	0	50	ADAA	in-vitro
Cc1n[nH]c2ncccc12	12336552	STHBHEYNLYNJAM-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
Cc1cccc(C[C@H](C)O)n1	12397653	UXBJKXQFCAWOHW-QMMMGPOBSA-N	151.209	1.313	0	50	ADAA	
CCC(=O)[C@H](C)C(=O)c1cnn(C)c1	26545774	GTXSPANQKVWLQC-ZETCQYMHSA-N	194.234	1.218	0	50	ADAA	
O[C@H]1CC[C@H]2CCC[C@@H]12	32214132	AOONMBCPMGBOBG-PRJMDXOYSA-N	126.199	1.557	0	50	ADAA	
COC(=O)c1ccc2c(c1)CCC2=O	38672266	YYKBHCRUMAMBPY-UHFFFAOYSA-N	190.198	1.602	0	50	ADAA	in-vitro
COC(=O)c1cccc(O)c1C	39236429	PJSKJGYGIBLIAS-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
NCc1cnc2c(F)cccc2c1	62566780	XEVYXTJXXQGUIR-UHFFFAOYSA-N	176.194	1.833	0	50	ADAA	in-vitro
C[C@@H](O)c1cccnc1F	75852880	JUYIDKNNTBXRHG-RXMQYKEDSA-N	141.145	1.274	0	50	ADAA	in-vitro
CC(C)(C)c1cc(O)c(C(=O)O)cn1	82386807	QWXVBXWTSVKMDP-UHFFFAOYSA-N	195.218	1.783	0	50	ADAA	in-vitro
OC[C@H]1Cc2cccc(Cl)c2O1	95093095	HDILUVUJBIHXQV-SSDOTTSWSA-N	184.622	1.636	0	50	ADAA	in-vitro
CC1(CN)CCC2(CC1)OCCO2	238172965	JCUOSWDXFWDDBS-UHFFFAOYSA-N	185.267	1.269	0	50	ADAA	
OC[C@@H]1CCCN1[C@@H]1C[C@H]2CC[C@H]1C2	299872761	GNCLPIVJXUTHIQ-FIQHERPVSA-N	195.306	1.632	0	50	ADAA	
CCN[C@H]1CCC=CCC[C@H]1O	307919259	YFKFCUULKQRIKK-VHSXEESVSA-N	169.268	1.456	0	50	ADAA	
Nc1cccc(C2OCCCO2)c1	269737	LOIMKZYNBRCYDN-UHFFFAOYSA-N	179.219	1.704	0	50	ADAA	in-vitro
COc1cc(CCCO)ccc1O	1531840	MWOMNLDJNQWJMK-UHFFFAOYSA-N	182.219	1.326	0	50	ADAA	biogenic,in-vitro
Brc1cncc2nccn12	5117651	VNOIGNRRWFGLBD-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
Sc1nnc(S)s1	5425387	BIGYLAKFCGVRAN-UHFFFAOYSA-N	150.253	1.116	0	50	ADAA	in-vitro
NC(=O)c1cc(N)ccc1Cl	8732435	KBIUWISITKJWTA-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(N)c(C)c1	19092874	URVRSJQYUIGXML-UHFFFAOYSA-N	178.235	1.327	0	50	ADAA	in-vitro
CN(C)CC[C@@H](O)c1cccs1	22114081	XWCNSHMHUZCRLN-MRVPVSSYSA-N	185.292	1.733	0	50	ADAA	in-vitro
Brc1n[nH]c2ncccc12	39232994	ZGHQNXGPKYUHJW-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
FC1(F)C[C@@]12CCNC2	39326139	AMKKJOJODSUMDI-RXMQYKEDSA-N	133.141	1.005	0	50	ADAA	in-vitro
CC[C@@H](N)c1ccc(C)cn1	42383864	ZJGCRAJCKXIEKQ-MRVPVSSYSA-N	150.225	1.800	0	50	ADAA	
CN1C(=O)[C@]2(C)C=CC=C[C@@]12C	45027741	XOHPBTCFDIRFID-VHSXEESVSA-N	163.220	1.349	0	50	ADAA	
COC(=O)c1cc(O)c2ccoc2c1	62725440	QXBMFLNFZUZNRZ-UHFFFAOYSA-N	192.170	1.925	0	50	ADAA	biogenic,in-vitro
CCc1nn(C)c(CC)c1C=O	72233226	AESWCQFHUDAVDG-UHFFFAOYSA-N	166.224	1.357	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c2ccncc12	95483606	KFXCBDIUQIOENT-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1cc(N)c2nc[nH]c2c1	137935381	MDVYFLHDMINCJU-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	
O=c1nc(S)[nH]c2c(F)cccc12	160267792	OALXNYUCBJSQFA-UHFFFAOYSA-N	196.206	1.351	0	50	ADAA	
Nc1nc2c(s1)CC1(CC2)CC1	575513076	YTBLIHUARQFLCP-UHFFFAOYSA-N	180.276	1.994	0	50	ADAA	
C[C@@H]1CN[C@@H](C2CCCCC2)[C@H](N)C1	757213237	PKMPQTSWWDGCCP-WCQGTBRESA-N	196.338	1.892	0	50	ADAA	
CCC(CC)C(=O)OC	392618	UNEAEGWIVFZPFI-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	
CCc1ccc(C(=O)O)o1	1426023	YIFZPUOIORLHGC-UHFFFAOYSA-N	140.138	1.540	0	50	ADAA	in-vitro
C[C@H]1OC(=O)c2ccccc21	2026702	XJVDIMLQFRPIMP-ZCFIWIBFSA-N	148.161	1.918	0	50	ADAA	
C/C=C(\C)CN1CCC[C@H](C(N)=O)C1	4021742	VMOYOJPOPJQSJM-RZCNENHTSA-N	196.294	1.150	0	50	ADAA	
Nc1[nH]ncc1-c1ccccc1	4234984	QEHKQNYBBLCFIJ-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1CC(=O)O	4512970	RYTJAZFEWYEBMF-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
CC(=O)CN1CCCC[C@H]1C	5672481	TVZDMAGYOIZJFB-MRVPVSSYSA-N	155.241	1.450	0	50	ADAA	in-vitro
NCC1(c2ccccc2)CCOCC1	6658401	IPYDNTFWMDEOBW-UHFFFAOYSA-N	191.274	1.694	0	50	ADAA	in-vitro
Fc1ccc([C@H]2COCCN2)cc1	11803313	VURZDWDKDQRYTJ-SNVBAGLBSA-N	181.210	1.487	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)cn1	14982485	QHFFLLBWCXVJGO-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	
NNc1cc(C(F)(F)F)ccn1	16159621	WZILPRUCOSGHAP-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
Cc1ccc2c(c1)c(CN)nn2C	19092335	JSJULHWQCDKODV-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	in-vitro
O=C1NC(=O)[C@H](c2ccccc2F)O1	27865600	SOUYSLIRYPWRBZ-ZETCQYMHSA-N	195.149	1.133	0	50	ADAA	
Cn1ncc2cc(C=O)ccc21	30677950	AKVDMQHGNSYFAG-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COC(=O)c1cc(N)cc(Cl)c1	35322970	ORKTXZHKYFWCRB-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
N[C@@H]1C=CCCCC[C@H]1C(=O)O	45074628	YCJMQQKIVRVQJT-HTQZYQBOSA-N	169.224	1.145	0	50	ADAA	
CC(C)(O)c1cccnc1F	51951623	GVXPGLMUSNPHPA-UHFFFAOYSA-N	155.172	1.448	0	50	ADAA	in-vitro
CC[C@H]1CC[C@H](C)N(CCCN)C1	71773313	QYXCDNMLYSGHSF-QWRGUYRKSA-N	184.327	1.846	0	50	ADAA	
CC(C)(O)[C@H]1CC[C@@H](N)CC1	116474560	IUGMKNUWVITXNR-ZKCHVHJHSA-N	157.257	1.275	0	50	ADAA	in-vitro
CC1(C)[C@H]2CC[C@@H]1[C@H](N)C2	196041967	XAMZWSAHMNHLQZ-XLPZGREQSA-N	139.242	1.770	0	50	ADAA	in-vitro
NC[C@@H]1C[C@@H]2CCC[C@H]21	211629284	FCDPFIQXLPMEKC-BIIVOSGPSA-N	125.215	1.381	0	50	ADAA	
S=c1[nH]c2cncnc2s1	216165592	CLYSRWYBBPAOPD-UHFFFAOYSA-N	169.234	1.749	0	50	ADAA	
Nc1nc2cccc(C=O)c2o1	228902829	MVMSRVNOGBMCKJ-UHFFFAOYSA-N	162.148	1.223	0	50	ADAA	
CCC(C)(C)CNCc1ncc[nH]1	232918236	AQSVXBYWXFWWDX-UHFFFAOYSA-N	181.283	1.936	0	50	ADAA	
COC(=O)[C@@H](OC)C1CCCC1	261110306	DFMKBOQRQGFCBQ-QMMMGPOBSA-N	172.224	1.365	0	50	ADAA	
C[C@@H]1C[C@H](O)CN1c1ccc(F)cn1	307572186	YMIIBJYJKKGHPZ-APPZFPTMSA-N	196.225	1.180	0	50	ADAA	
FC1=CCCN(Cc2cnns2)C1	335595633	FPCYVGHXRKUHKC-UHFFFAOYSA-N	199.254	1.597	0	50	ADAA	
C[C@H](N)Cn1ccnc1-c1ccco1	1875247486	MRKPWXYJRXWKJW-QMMMGPOBSA-N	191.234	1.490	0	50	ADAA	
C[C@H](CC(=O)O)[C@H]1CCCO1	291737	BRDOSYLBBARPLO-RNFRBKRXSA-N	158.197	1.276	0	50	ADAA	biogenic
O=C(O)CNc1ccc(Cl)cc1	1628086	FWALJUXKWWBNEO-UHFFFAOYSA-N	185.610	1.837	0	50	ADAA	in-vitro
COC(=O)c1cccc(C)n1	1701250	CYWIZMOZBTXFIL-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	
CSC1=[N+](C)CCS1	1712015	WCFSTYPUDOFQTL-UHFFFAOYSA-N	148.276	1.095	0	50	ADAA	
C[C@H](NCCCO)c1cccnc1	1877069	IYOKAVFRPPOWHT-VIFPVBQESA-N	180.251	1.115	0	50	ADAA	
COc1ccc([C@H](C)CC(N)=O)cc1	2044806	NEJBNENMSPOJDE-MRVPVSSYSA-N	193.246	1.674	0	50	ADAA	
NNc1ccc(F)c(F)c1F	2243115	ONWVPBUQBGCQRR-UHFFFAOYSA-N	162.114	1.390	0	50	ADAA	in-vitro
Cc1cccc([C@H](N)CCO)c1	2535309	QBUYRBXUFMJAEP-SNVBAGLBSA-N	165.236	1.377	0	50	ADAA	in-vitro
CCOc1ccc(O)c(C(C)=O)c1	2548246	ONGGIUWOMYNJFI-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	in-vitro
Cc1cccc2c(=O)cc[nH]c12	2564322	HTISUYZVEWQIMP-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
Cc1cccc2c1C[C@@H](C(=O)O)NC2	4262436	QLFCCSYNIFSINY-JTQLQIEISA-N	191.230	1.094	0	50	ADAA	
COc1ccc(C[C@@H]2CCNC2)cc1	6145762	GBFZEOSJYVTTOW-NSHDSACASA-N	191.274	1.847	0	50	ADAA	in-vitro
NC(=O)c1ccc(N)cc1Cl	8732462	XTCHLLLRWDYHRD-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
CCc1nc2ccccc2[nH]c1=O	9318956	DZBGIZOIMSCJLV-UHFFFAOYSA-N	174.203	1.486	0	50	ADAA	
Cc1cccc2[nH]c(CO)nc12	14000384	YEBKEULJXVMWID-UHFFFAOYSA-N	162.192	1.364	0	50	ADAA	in-vitro
CCc1nnc(-c2cccc(N)c2)o1	14001679	CYXGFCJDEIADQA-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	in-vitro
NC(=O)c1ccc2ncccc2c1	34618121	YMNAJWHTELQUJU-UHFFFAOYSA-N	172.187	1.334	0	50	ADAA	in-vitro
CCNc1ncc(C)cc1N	36226354	MQXQBHCXJHLLJE-UHFFFAOYSA-N	151.213	1.404	0	50	ADAA	
Cc1cccc(C)c1CC(=O)O	38548953	MMEXIIGRXCODNK-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	in-vitro
N[C@@H]1C(=O)Nc2c(Cl)cccc21	42062550	PZPCFHKLPJLPDJ-LURJTMIESA-N	182.610	1.292	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)cc1F	47202371	WYSPMXSNCAFCFV-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	
Cc1ccn2c(C(=O)O)cnc2c1	71478830	BXALETSPBUTZAS-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
COc1cc(C(F)(F)F)cc(N)n1	95930380	DQKXVLZIUVYLLZ-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
CC(=O)c1ccc(C(=O)N(C)C)cc1	98179130	KADXGLUHGAXACG-UHFFFAOYSA-N	191.230	1.591	0	50	ADAA	in-vitro
O=c1cc(O)c2ccccc2s1	100050524	XPSUDKVCLBDZFL-UHFFFAOYSA-N	178.212	1.967	0	50	ADAA	in-vitro
C[C@]12CCC[C@@H](O)[C@@H]1C2	101138011	IYHFQMCKRKRGHN-XLPZGREQSA-N	126.199	1.557	0	50	ADAA	
COC(=O)c1nnc(C(C)(C)C)o1	159291039	DTQGRCCICURYSO-UHFFFAOYSA-N	184.195	1.154	0	50	ADAA	
O=C(O)CCC1CC(F)(F)C1	222115871	CYFCVCHDGLSVMB-UHFFFAOYSA-N	164.151	1.897	0	50	ADAA	
Oc1cc(Cl)c2c(c1)OCO2	409442349	UWYVTGMSRFJFKL-UHFFFAOYSA-N	172.567	1.774	0	50	ADAA	
C[C@@H](N)[C@H]1COc2c(F)cccc2C1	675064128	WCCSELKJDXJCKB-VXNVDRBHSA-N	195.237	1.724	0	50	ADAA	
CC[C@@H](C(=O)O)C1CCN(CC)CC1	685951587	TYLNITHRCFSYQB-SNVBAGLBSA-N	199.294	1.829	0	50	ADAA	
CCC(CC)[C@@H](N)C(C)(C)O	958528265	LVRXDBNGCQRQAI-MRVPVSSYSA-N	159.273	1.521	0	50	ADAA	
NC1CCC2(CC1)N=N2	1535541235	WUKUSZCZHJVTJJ-UHFFFAOYSA-N	125.175	1.050	0	50	ADAA	
COC(=O)c1nc(C)c(C=O)s1	1775955494	ZBKFEDJVGHMKHM-UHFFFAOYSA-N	185.204	1.051	0	50	ADAA	
COC(=O)c1cc(Cl)ccn1	337474	VTENWIPSWAMPKI-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
O=C(O)C1C[C@@H]2CCC[C@H](C1)C2=O	346157	CVPZZAZDFKAPMM-DHBOJHSNSA-N	182.219	1.466	0	50	ADAA	in-vitro
C[C@@H]1CSC[C@@H](C)O1	393666	OIMWMHIYQYGHIM-PHDIDXHHSA-N	132.228	1.527	0	50	ADAA	in-vitro
COC(=O)c1ccoc1C	407043	UVRRIABXNIGUJZ-UHFFFAOYSA-N	140.138	1.375	0	50	ADAA	
CC(=O)CNC(=O)OC(C)(C)C	1613350	OZGMUQGCAFEQOX-UHFFFAOYSA-N	173.212	1.100	0	50	ADAA	in-vitro
OCCCc1ccccc1	1747839	VAJVDSVGBWFCLW-UHFFFAOYSA-N	136.194	1.612	0	50	ADAA	endogenous,in-man
Cc1cccc([C@H](N)C(=O)O)c1C	2582483	FLGHVLZZFJGYOP-VIFPVBQESA-N	179.219	1.388	0	50	ADAA	in-vitro
CC(=O)O[C@H]1C[C@@H]2C=C[C@H]1C2	3860873	DRWRVXAXXGJZIO-VGMNWLOBSA-N	152.193	1.514	0	50	ADAA	
Nc1c(F)c(F)c(N)c(F)c1F	4878978	FVFYRXJKYAVFSB-UHFFFAOYSA-N	180.104	1.407	0	50	ADAA	in-vitro
Clc1ccc2nccn2n1	5117238	MPZDNIJHHXRTIQ-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
Cc1ccnc(C)c1O	16125312	YOLWXYGTOQALFW-UHFFFAOYSA-N	123.155	1.404	0	50	ADAA	in-vitro
C[C@H](CC(N)=O)CC(C)(C)C	17408430	SBSCDYTYNSHRIX-SSDOTTSWSA-N	157.257	1.934	0	50	ADAA	in-vitro
Cc1nc2ccc(NN)cc2s1	19089464	MWCLWAXPDLPJEU-UHFFFAOYSA-N	179.248	1.890	0	50	ADAA	
O=C(O)c1cn(-c2ccccc2)cn1	21365227	DBYLAWFMMVZTRR-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
CC1=C[C@@H]2CCC(=O)[C@@H]2C1	32225429	NVOPQZPASYXNIV-JGVFFNPUSA-N	136.194	1.932	0	50	ADAA	
C1CCC2(C1)CCN2	40449033	DFAKAYKNPJMQSX-UHFFFAOYSA-N	111.188	1.293	0	50	ADAA	in-vitro
C[C@H](CC(=O)O)N(C)c1ccccc1	49807084	BMXGUFVPBJTCCX-SECBINFHSA-N	193.246	1.986	0	50	ADAA	
C[C@]1(c2ccccc2)CCNC1	51955270	FITWJEPAVCOKSH-NSHDSACASA-N	161.248	1.938	0	50	ADAA	in-vitro
Nc1ccc(-c2ccc[nH]c2=O)cc1	74938349	KSCAQADHMMVACL-UHFFFAOYSA-N	186.214	1.624	0	50	ADAA	
Cc1cc(F)cc2c(C=O)n[nH]c12	91301264	ZLNCLRPPDDKUQJ-UHFFFAOYSA-N	178.166	1.823	0	50	ADAA	
COC(=O)[C@@H]1CCc2ccccc2O1	95704714	CLPFQFDVPGZONF-JTQLQIEISA-N	192.214	1.553	0	50	ADAA	in-vitro
Nc1ccnc2ccc(O)cc12	143890240	YHAXVGVEPIIKPO-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
O=C(O)[C@@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2	242649225	RXUUYFUQAGICCD-UICFKRDXSA-N	166.220	1.897	0	50	ADAA	
N[C@H]1C[C@@H]1c1ccc(C(=O)O)s1	575447695	HFVQDISCBPNNJU-WHFBIAKZSA-N	183.232	1.261	0	50	ADAA	
CC(C)C12CC(C(=O)O)(C1)C2	606301625	RCGCBNNYMJTCTB-UHFFFAOYSA-N	154.209	1.897	0	50	ADAA	
N[C@@H]1CC[C@@]2(C1)CC2(F)F	1772715746	IETTUUGZJRUQRN-PHDIDXHHSA-N	147.168	1.523	0	50	ADAA	
Cc1nc(C)c(-c2cc[nH]n2)o1	107437	PPYOWDQVAJKSIY-UHFFFAOYSA-N	163.180	1.682	0	50	ADAA	
CCOC(=O)c1ccc(O)cc1O	338209	BRDIPNLKURUXCU-UHFFFAOYSA-N	182.175	1.275	0	50	ADAA	biogenic,in-vitro
CO[C@H]1Cc2ccccc2[C@@H]1O	1665470	HHDAJAIRUMQKGP-UWVGGRQHSA-N	164.204	1.291	0	50	ADAA	
Cc1cc(C(=O)O)cc(C)c1N	1670387	NZEOOPXCKUWJDQ-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	in-vitro
CCn1cccc1	1866964	VPUAYOJTHRDUTK-UHFFFAOYSA-N	95.145	1.508	0	50	ADAA	in-vitro
Clc1ccnc2n[nH]nc12	5086570	TUZJXUVABAFXDG-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
NCCCCCC(=O)c1ccncc1	6658292	HMXYSNVOEGRWAC-UHFFFAOYSA-N	192.262	1.783	0	50	ADAA	in-vitro
O=C(O)C1(c2cccc(F)c2)CC1	6677805	OKOPJQWSINWAMU-UHFFFAOYSA-N	180.178	1.942	0	50	ADAA	in-vitro
CC(C)(Nc1ccccc1)C(=O)O	8702849	VPCYMDCQKGJWDO-UHFFFAOYSA-N	179.219	1.962	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](OCC(=O)O)C1	20506761	IWUPRZKKCJLIEJ-JGVFFNPUSA-N	172.224	1.666	0	50	ADAA	in-vitro
Nc1cccc2c1OCC2	26340278	UHHZGSLXPQGPJL-UHFFFAOYSA-N	135.166	1.204	0	50	ADAA	in-vitro
CN(C)C(=O)c1cccc(Cl)n1	36047739	CNCWTWVWSPMBLK-UHFFFAOYSA-N	184.626	1.437	0	50	ADAA	in-vitro
c1cc2occc2cn1	39188924	WJDMEHCIRPKRRQ-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
Clc1nccc2cn[nH]c12	39262012	LGYXPMDWRGMZCV-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
COc1ccccc1CN(C)N	71495946	XIWSYGCYOZQHEU-UHFFFAOYSA-N	166.224	1.001	0	50	ADAA	
Cc1ccc(F)c(C(=O)O)c1O	145446790	HOEHKEWFNWTQTE-UHFFFAOYSA-N	170.139	1.538	0	50	ADAA	
CCc1cc(CCCO)on1	163648338	OMWJUISCNXFRFS-UHFFFAOYSA-N	155.197	1.162	0	50	ADAA	in-vitro
O=C(O)Cc1cn2ccsc2n1	169615804	FQIBVYSYFWBQHP-UHFFFAOYSA-N	182.204	1.023	0	50	ADAA	in-vitro
NCC1(Cl)CCCC1	238613548	ZMBDGZLFPQSGKJ-UHFFFAOYSA-N	133.622	1.497	0	50	ADAA	
C[C@H]1CCCCN1C[C@H]1CCCNC1	238854565	OKEPAFIFRLMKQH-RYUDHWBXSA-N	196.338	1.860	0	50	ADAA	in-vitro
FC1(F)CC([C@H]2CCN2)C1	1536099511	SAAIJRNFBWPQSM-ZCFIWIBFSA-N	147.168	1.394	0	50	ADAA	
NCc1cc(F)c2c(c1)CCC2	2325869296	HHCBBXRUMAPWGQ-UHFFFAOYSA-N	165.211	1.773	0	50	ADAA	
NC(=O)c1ccc(F)c(Cl)c1	152711	AEYMQEMBMKCNEG-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
Cc1ccc(NN)cc1	153114	XAMBIJWZVIZZOG-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
Cc1cc(C)c(C(=O)O)[nH]1	158866	XQGVQRPSTODODM-UHFFFAOYSA-N	139.154	1.330	0	50	ADAA	in-vitro
COc1cc(C=O)cc(C=O)c1O	294997	YVNRFQCFZVYDRO-UHFFFAOYSA-N	180.159	1.026	0	50	ADAA	
C/C(=C/c1ccccc1)CC(N)=O	2029423	KAJZGRFYZKWYDX-CLFYSBASSA-N	175.231	1.965	0	50	ADAA	
COc1cc(F)c(C=O)c(F)c1	2599170	ZYABCGOTMDPUDD-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	
COCCNCc1ccccc1	3281481	BHKFRWOEIYJBLN-UHFFFAOYSA-N	165.236	1.423	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1ccccc1Cl	4204147	LMIZLNPFTRQPSF-SSDOTTSWSA-N	185.610	1.424	0	50	ADAA	in-vitro
O[C@@H]1CCCCC[C@@H]2C[C@H]12	5048809	RRSIBCFTNCBDRU-HRDYMLBCSA-N	140.226	1.948	0	50	ADAA	
Cc1ccc(NC(N)=S)cc1	5781285	VXLFMCZPFIKKDZ-UHFFFAOYSA-N	166.249	1.651	0	50	ADAA	in-vitro
CCO/C=C\Br	12359516	BCFCTTHZFYZOHT-ARJAWSKDSA-N	151.003	1.889	0	50	ADAA	in-vitro
CCCCNC(=O)c1c(C)noc1C	13329831	DIWJCEMZDCBFSG-UHFFFAOYSA-N	196.250	1.821	0	50	ADAA	
OC1CCN(c2ccccn2)CC1	14628710	UCNPUVAHPJTRPG-UHFFFAOYSA-N	178.235	1.043	0	50	ADAA	in-vitro
CCOC(=O)CN1CCCCCCC1	20361528	VVTSPTLYTRBYBV-UHFFFAOYSA-N	199.294	1.816	0	50	ADAA	
N[C@H]1C[C@@H]1c1cccc(F)c1	34075534	OXGGARNLAOPVNV-BDAKNGLRSA-N	151.184	1.640	0	50	ADAA	
CN[C@H](C(=O)O)c1ccc(C)cc1	37181035	USRSPVZYWZMLRZ-VIFPVBQESA-N	179.219	1.340	0	50	ADAA	
CC[C@@H](N)c1ncc(C)[nH]1	37507219	DLKUIKKXLRKYMM-ZCFIWIBFSA-N	139.202	1.128	0	50	ADAA	
COc1cc(N)c(Cl)cc1C=O	81173841	FRPLOCDKNDMVOD-UHFFFAOYSA-N	185.610	1.743	0	50	ADAA	
Oc1cc(Cl)ncc1F	83268052	SESOMTJUSDACSD-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
Nc1cc(F)c(C(=O)O)cc1Cl	142388037	UBVUOMYWOMBBGJ-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
Cc1ccccc1N1CC(=O)C=N1	164297868	KSERRKHXGOTZIK-UHFFFAOYSA-N	174.203	1.370	0	50	ADAA	
OC[C@@]1(c2ccccc2)C[C@@H]1F	231201987	QMCPVKXHJADEGK-VHSXEESVSA-N	166.195	1.659	0	50	ADAA	
Cn1ncc(C(=O)O)c1C1CCC1	257836998	LDTABXJEQXILGO-UHFFFAOYSA-N	180.207	1.386	0	50	ADAA	
N[C@H]1CC[C@H](C2CCCCC2)NC1	757208848	DZODFLCTGDHQGY-WDEREUQCSA-N	182.311	1.646	0	50	ADAA	
NC1CC2(C1)C(F)(F)C21CCC1	1857778486	OXELMVMFFVXCIB-UHFFFAOYSA-N	173.206	1.913	0	50	ADAA	
Cc1ccc(C)c([C@H](O)C(=O)O)c1	92058	RJKPCVWDAMENNV-VIFPVBQESA-N	180.203	1.421	0	50	ADAA	in-vitro
NNc1cc(F)ccc1F	153197	JNBRDOQHPXUXLY-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
C[C@H](N)[C@H](O)c1ccccc1	157545	DLNKOYKMWOXYQA-CBAPKCEASA-N	151.209	1.067	0	50	ADAA	aggregator,biogenic,in-man
N=C(N)c1ccsc1	161834	JKCKRNYECSTMLV-UHFFFAOYSA-N	126.184	1.032	0	50	ADAA	in-vitro
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)O)C1	173587	JCMAJASDGCVYOK-OCAPTIKFSA-N	198.218	1.518	0	50	ADAA	
CC(C)Oc1ccc(Cl)nn1	180723	NHMXJNVELORMBG-UHFFFAOYSA-N	172.615	1.917	0	50	ADAA	in-vitro
Cc1ccn2ncnc2c1	1657315	PCQAWIQBHIFTFL-UHFFFAOYSA-N	133.154	1.038	0	50	ADAA	in-vitro
C/C=C/C=C/CO	2041062	MEIRRNXMZYDVDW-MQQKCMAXSA-N	98.145	1.111	0	50	ADAA	in-vitro,metabolite
O=C(O)c1ncc(F)cc1F	2548105	QKLXAJQKMIWFRC-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
O=C1C[C@@H](C(=O)O)Cc2ccccc21	3850189	UYNMKOITXUEVCZ-QMMMGPOBSA-N	190.198	1.516	0	50	ADAA	in-vitro
CCC[C@H](C(=O)O)[C@@H](O)CC	5839426	LLPFTSMZBSRZDV-BQBZGAKWSA-N	160.213	1.258	0	50	ADAA	endogenous,world
COc1ccc(C(N)=S)c(OC)c1	8691998	KYGPUPQKDUNOLW-UHFFFAOYSA-N	197.259	1.338	0	50	ADAA	in-vitro
CCOCCOc1cccc(N)c1	10335416	IWVOFNFQYNJRLN-UHFFFAOYSA-N	181.235	1.684	0	50	ADAA	in-vitro
C[C@@H](CN)Cn1cc(Cl)cn1	12357762	APRGNOBUZDBYMP-LURJTMIESA-N	173.647	1.131	0	50	ADAA	
Cc1ccc(CC(N)=O)cc1C	13679684	SADIQYZMAPXVHS-UHFFFAOYSA-N	163.220	1.331	0	50	ADAA	
Cc1ccc(C(=O)Nc2ccon2)o1	13745826	FFIVCCFAZGDSBT-UHFFFAOYSA-N	192.174	1.828	0	50	ADAA	
CC[C@H](CCO)c1ccncc1	15782033	GNQFIXWNZBRNRI-SECBINFHSA-N	165.236	1.958	0	50	ADAA	
Cc1c(N)ncnc1Cl	16696902	JCIGQYDCSFFHPI-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](N2CCC[C@@H](CO)C2)C1	23280579	HHZLAGZIXNRKKI-UTUOFQBUSA-N	197.322	1.879	0	50	ADAA	
NCC[C@H]1CC=CCC1	34451649	CMPQPEBYXODWON-QMMMGPOBSA-N	125.215	1.692	0	50	ADAA	
O=C(O)c1cc2c(Cl)ncnc2[nH]1	35269900	NXTZXTJRFVPNNX-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	
Clc1ccccc1OC1CNC1	38580766	UMBZIGKRABBMFL-UHFFFAOYSA-N	183.638	1.691	0	50	ADAA	in-vitro
COc1ncncc1Br	39194342	GGTJMKOJYGIIKR-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
CCCn1cnnc1[C@H]1CCCNC1	54497980	BHNRZCHHTZPVRX-VIFPVBQESA-N	194.282	1.155	0	50	ADAA	
Cc1cc(C(=O)O)cnc1Cl	66322824	MAOUFLRMKAFPTB-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
NC1(c2ccccc2F)COC1	67802746	FWVYEOPTLQTOLQ-UHFFFAOYSA-N	167.183	1.010	0	50	ADAA	
c1ccc2c(c1)N[C@@H]1CNCC[C@@H]21	82319280	DWPAWEOVWCYOAE-GXSJLCMTSA-N	174.247	1.558	0	50	ADAA	
COC(=O)c1ccc(C(=O)O)c(C)c1	91305379	ZQKSVHOYMATPAD-UHFFFAOYSA-N	194.186	1.480	0	50	ADAA	in-vitro
N[C@@H]1C(=O)Nc2ccc(Cl)cc21	100094705	FNQAGSCDABCRHM-ZETCQYMHSA-N	182.610	1.292	0	50	ADAA	in-vitro
C1CN([C@@H]2C[C@H]3CC[C@H]2C3)CCO1	135740371	LDVODLJMMNMQAV-GARJFASQSA-N	181.279	1.507	0	50	ADAA	
CC1(C)CC2(CC[C@@H]1O)OCCO2	144242805	OIWPLAXPMWMSQZ-QMMMGPOBSA-N	186.251	1.301	0	50	ADAA	
CNc1ccc2c(C)n(C)nc2c1	148729830	JTKWSKSSIYFOAA-UHFFFAOYSA-N	175.235	1.923	0	50	ADAA	in-vitro
CC[C@H](C)[C@H]1N[C@@H](C(=O)O)CS1	169616491	VFUSLWYDMLQHQH-XVMARJQXSA-N	189.280	1.148	0	50	ADAA	in-vitro
O=Cc1ccc(C2OCCO2)s1	196963267	OXGRKJQYAPAJKZ-UHFFFAOYSA-N	184.216	1.606	0	50	ADAA	
CC(C)(C)C(=O)N1CC=CC1	202484841	YCNYEVUYYDJXKM-UHFFFAOYSA-N	153.225	1.431	0	50	ADAA	
O[C@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	216532891	HRWRJUVJOLBMST-WYCDGMCDSA-N	150.221	1.579	0	50	ADAA	
CCOC(=O)c1[nH]cc2c1CC=CC2	238289491	NPMGKZYSVKFVSF-UHFFFAOYSA-N	191.230	1.846	0	50	ADAA	
Nc1cnc2cc(C(=O)O)ccc2c1	253496076	BWXDPDOQUMWKTK-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
CC1(C)CC[C@H](CN)CO1	407947222	GLCRXEBTARNMCK-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
C[C@H](CC(=O)O)C[C@@H](N)C(F)(F)F	521402104	YUCFYPLAIDETEB-CRCLSJGQSA-N	199.172	1.377	0	50	ADAA	
CC[C@@H](C)CCN1CC[C@H](C(N)=O)C1	585117382	ZVNOMUHNUSKKQS-ZJUUUORDSA-N	198.310	1.230	0	50	ADAA	
C[C@@]1(c2cc[nH]n2)CCCNC1	616575784	MJSHMCHYLYGRQS-SECBINFHSA-N	165.240	1.051	0	50	ADAA	
CCC[C@H](N)[C@]1(O)CCCOCC1	958527659	DFWJTMJBANGAHD-UWVGGRQHSA-N	187.283	1.045	0	50	ADAA	
CCC(O)(CC)[C@@H](N)C1CCC1	958528312	MIIQDQWQBVYSRD-VIFPVBQESA-N	171.284	1.665	0	50	ADAA	
CC1(C)C[C@H](O)C1(C)C	1857782954	FOATXEXBGJDDBX-LURJTMIESA-N	128.215	1.803	0	50	ADAA	
Cc1ccccc1[C@H](N)CC(=O)O	170072	GORGZFRGYDIRJA-SECBINFHSA-N	179.219	1.470	0	50	ADAA	
CC(=O)OCCc1ccccc1	388671	MDHYEMXUFSJLGV-UHFFFAOYSA-N	164.204	1.792	0	50	ADAA	endogenous,in-man
O=C1OCc2cccc(F)c21	390856	JVYFQQBVHWETHD-UHFFFAOYSA-N	152.124	1.496	0	50	ADAA	
CCOc1cc(CO)cc(OCC)c1	403464	YNXRSVKMHZMSOA-UHFFFAOYSA-N	196.246	1.976	0	50	ADAA	
Nc1c[nH]c2ccccc12	530874	TXQAZWIBPGKHOX-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
Cc1nnc2c(Cl)nccn12	1566212	RIWAMVRPNJEQJK-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@H]1O	1701828	NDVWOBYBJYUSMF-NKWVEPMBSA-N	114.188	1.557	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(NN)c1	2546173	HAHYIMGJWDNBDK-UHFFFAOYSA-N	180.207	1.149	0	50	ADAA	in-vitro
O=C(O)C1(C(F)(F)F)CCC1	2576099	HYRCPSRIIWIESW-UHFFFAOYSA-N	168.114	1.804	0	50	ADAA	in-vitro
CCN(CC)CC[C@H]1CCCCN1	6677783	OAJBLGVEZPYPSE-LLVKDONJSA-N	184.327	1.860	0	50	ADAA	
Cc1cc2nc(O)c3ccccc3n2n1	8666782	RFGCWJZOFBNOEK-UHFFFAOYSA-N	199.213	1.897	0	50	ADAA	in-vitro
Nc1cc(F)cnc1Cl	8698228	MSCZFRUXABFTJN-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	
Cn1ccc2cc(CN)ccc21	12370264	XYCZKICJSDSNOW-UHFFFAOYSA-N	160.220	1.637	0	50	ADAA	in-vitro
COC(=O)C(F)(F)Br	14628562	IOBCLXSGWMFVQJ-UHFFFAOYSA-N	188.955	1.147	0	50	ADAA	in-vitro
CN(Cc1cccc(F)c1)C(=N)N	15635614	CNMSUWHMCZZLPQ-UHFFFAOYSA-N	181.214	1.151	0	50	ADAA	in-vitro
Nc1cc(F)ccc1NC1CC1	20135459	NBKJEUUZJYTVGW-UHFFFAOYSA-N	166.199	1.982	0	50	ADAA	
OCc1ccccc1OCC1CC1	20435100	GQSHMJMOKOYLBA-UHFFFAOYSA-N	178.231	1.968	0	50	ADAA	in-vitro
N=C(c1ccncc1)N1CCCCC1	32498080	VPURAMZBQYPNIP-UHFFFAOYSA-N	189.262	1.893	0	50	ADAA	
Nc1cc2ccccc2cc1CO	38671591	JISDTJXWUKAFFL-UHFFFAOYSA-N	173.215	1.914	0	50	ADAA	in-vitro
Cc1ccc2[nH]ncc(=O)c2c1	38973091	LUADOWMFHAXHRU-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
COc1cccc(CN)c1Cl	40449076	MDXBJSYXFVYKQP-UHFFFAOYSA-N	171.627	1.807	0	50	ADAA	
Nc1snnc1-c1ccc(F)cc1	84356935	JOLABDYWSGUGAM-UHFFFAOYSA-N	195.222	1.926	0	50	ADAA	in-vitro
COc1ccnc(Cl)c1C(=O)O	98086085	ZBHVWHBZHRBHRQ-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C1CN([C@H]2C[C@H]3CC[C@H]2C3)CCO1	106549179	LDVODLJMMNMQAV-DCAQKATOSA-N	181.279	1.507	0	50	ADAA	
O=C1CCc2ncc(F)cc21	238550099	SCVBVGCKBPPWCZ-UHFFFAOYSA-N	151.140	1.350	0	50	ADAA	
Nc1ccc(CO)c2ccccc12	238589516	ZKLPKBQYLYXXQA-UHFFFAOYSA-N	173.215	1.914	0	50	ADAA	in-vitro
O=C1CCC[C@H]2[C@H]3CCCC(=O)[C@H]3[C@H]12	248004347	SGOZBXHUXCABFM-VVJJBPBLSA-N	192.258	1.971	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)[C@@H](OC)C1(C)C	952882335	VCBBRNJJDQLGGB-FXBDTBDDSA-N	197.278	1.348	0	50	ADAA	
Cn1ccc2ncc(O)cc21	953124198	AYSNBYSFUPALMI-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@H]2CCC[C@@H]2O1	1335324051	MXRCFDJIBBRNCF-UTLUCORTSA-N	195.262	1.246	0	50	ADAA	
N[C@H]1CCC2(CCC2)C1	1775956674	WQLYRCCYWHTJDX-ZETCQYMHSA-N	125.215	1.668	0	50	ADAA	
O=C(O)c1csc(CC(F)F)n1	1857783961	VKKIELJNZPDOPP-UHFFFAOYSA-N	193.174	1.649	0	50	ADAA	
OC[C@H]1CCCN1Cc1ccccc1	120486	ZAIQBJPTOXDDKA-GFCCVEGCSA-N	191.274	1.643	0	50	ADAA	in-vitro
CCOC(=O)Cc1csc(C)n1	408422	DWSMURKWFWKPBT-UHFFFAOYSA-N	185.248	1.557	0	50	ADAA	in-vitro
COC(=O)[C@H](C)CN1CCCCCC1	1640016	RGTNCOFLOIQTDF-SNVBAGLBSA-N	199.294	1.672	0	50	ADAA	
CCCOc1ccc(Cl)nn1	1673302	HXOUDDFFQRLOMP-UHFFFAOYSA-N	172.615	1.919	0	50	ADAA	in-vitro
Clc1nccs1	1676248	KLEYVGWAORGTIT-UHFFFAOYSA-N	119.576	1.797	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(Cl)nc1	1688647	XLJCAGLIVIQUIW-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	in-vitro
CC(=O)c1ccc(O)cc1C	1691583	IAMNVCJECQWBLZ-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2ccc(F)cc12	2513750	XFHIMKNXBUKQNS-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
CCOc1ccc(CCN)cc1	2528181	OQIMYLCOTAZDEZ-UHFFFAOYSA-N	165.236	1.587	0	50	ADAA	
Cc1c(Cl)c(C(=O)O)nn1C	2578409	MBPORVLOAPWZHK-UHFFFAOYSA-N	174.587	1.080	0	50	ADAA	in-vitro
CCC1(CC)C(N)=NC(=S)N=C1O	5523247	VTXPKDKVHGDSPY-UHFFFAOYSA-N	199.279	1.405	0	50	ADAA	
CCOC(=O)c1ccc(O)c(N)c1	12650312	WQSOFWIIBNJWSS-UHFFFAOYSA-N	181.191	1.151	0	50	ADAA	
CCNc1cc(Cl)ncn1	15021259	PCOIHHDNCUROLX-UHFFFAOYSA-N	157.604	1.562	0	50	ADAA	
CC(=O)Nc1ccc(C(=O)O)cc1C	19094427	WCQSEJSRAJSUSS-UHFFFAOYSA-N	193.202	1.652	0	50	ADAA	in-vitro
NCc1ccc(Cl)s1	19518379	QEEXZSPDLPRZEX-UHFFFAOYSA-N	147.630	1.860	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)N1CCCC[C@H]1C	35751238	LICCVDJZFCJLHJ-BDAKNGLRSA-N	185.267	1.724	0	50	ADAA	
CCCCC[C@H](O)CCC(N)=O	37630398	RLEGWTRUZPWIKB-QMMMGPOBSA-N	173.256	1.193	0	50	ADAA	
OCC1CC(F)(F)C1	38540894	MDZKTVVUZBIKGI-UHFFFAOYSA-N	122.114	1.024	0	50	ADAA	in-vitro
O=C1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	100490092	UCWKJFXRPXCVCD-XAVMHZPKSA-N	148.205	1.788	0	50	ADAA	
CN(C)CCC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	100808936	OVVUOSUVIXQZRB-GARJFASQSA-N	193.290	1.719	0	50	ADAA	
C[C@@]1(O)C=C[C@H]2CC[C@H]1C2	101045252	WFIKZJJNEDWFSX-HRDYMLBCSA-N	138.210	1.724	0	50	ADAA	
COC1=N[C@@H]2C=C[C@]34C=CC=C[C@]23[C@H]14	104280963	GHEVKTRIJJZXFL-PKZYVASSSA-N	185.226	1.712	0	50	ADAA	
C=CC(=O)Nc1c(C)cccc1O	146311303	IFNNAQCPULEFDD-UHFFFAOYSA-N	177.203	1.825	0	50	ADAA	
C[S@@]1(=O)=NC(=O)c2ccccc21	169513973	LTSVPCMQQNVWSD-LBPRGKRZSA-N	181.216	1.297	0	50	ADAA	
CCOC(=O)[C@H]1CC12CCC(=O)CC2	169795897	HJCMVQHGSABCNW-SECBINFHSA-N	196.246	1.699	0	50	ADAA	in-vitro
Cc1ccc2c(C(=O)O)cnn2c1C	196768584	KYNPCXXMNPNXSS-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	
CO[C@]12CCC[C@@]1(C(=O)O)CCO2	215569369	UKFIPDSPAFECBJ-IUCAKERBSA-N	186.207	1.004	0	50	ADAA	
CCN1C[C@@H](C)C(=O)C[C@H]1C	249692827	NIJTYYIKYWTEQR-HTQZYQBOSA-N	155.241	1.306	0	50	ADAA	
CC[C@H](C)[S@](C)(=N)=O	536958555	QKJIMLRHVWURPM-YLWLKBPMSA-N	135.232	1.461	0	50	ADAA	
O=Cc1cc(C(=O)O)c2n1CCCC2	689332511	ZGKHHZGRFQUFCD-UHFFFAOYSA-N	193.202	1.335	0	50	ADAA	
C=CC(=O)N1CCC[C@@]2(CCOC2)C1	888098813	VFCABGFQHCEOLG-LLVKDONJSA-N	195.262	1.202	0	50	ADAA	
CCOC(=O)C1(CCN)CCC1	1772717155	BJCKDSOEJRANEM-UHFFFAOYSA-N	171.240	1.069	0	50	ADAA	
CCOC(=O)NCc1ccccc1	145618	XSXLCQLOFRENHC-UHFFFAOYSA-N	179.219	1.933	0	50	ADAA	
CC(C)C(=O)Nc1cccc(O)c1	362292	RGSXNBKIMXWTIA-UHFFFAOYSA-N	179.219	1.987	0	50	ADAA	in-vitro
CC(=O)N1CCCCC1	392996	KDISMIMTGUMORD-UHFFFAOYSA-N	127.187	1.019	0	50	ADAA	in-vitro
CCc1nccnc1OC	409299	DPCILIMHENXHQX-UHFFFAOYSA-N	138.170	1.048	0	50	ADAA	endogenous,in-man
CCSCCC(=O)OC	1678135	HKZAEFYOTHDMNN-UHFFFAOYSA-N	148.227	1.303	0	50	ADAA	in-vitro
CC(=O)Nc1cc(F)cc(F)c1	2243414	LRIQXIIPEIRJRO-UHFFFAOYSA-N	171.146	1.923	0	50	ADAA	in-vitro
O=C(O)c1csc2c1CCCC2=O	3901865	DIHMRAKCRQYYNP-UHFFFAOYSA-N	196.227	1.965	0	50	ADAA	in-vitro
O=C(O)c1ccsc1C(=O)O	4759924	HIHKYDVSWLFRAY-UHFFFAOYSA-N	172.161	1.145	0	50	ADAA	in-vitro
O=C(O)Cn1ccc2ccc(F)cc21	4973398	UVPVRQIYZWPBEJ-UHFFFAOYSA-N	193.177	1.865	0	50	ADAA	in-vitro
O=Nc1ccccn1	5162959	UJMHYOGYJDQSOH-UHFFFAOYSA-N	108.100	1.480	0	50	ADAA	in-vitro
CCN(CC)CCC[C@@H](C)NC	5807589	MKMCBDUEBALBFG-SNVBAGLBSA-N	172.316	1.716	0	50	ADAA	
COc1ccc2[nH]ccc2n1	8700518	WTIFEVSWZUSXQL-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	
COc1cccnc1OC	12360043	QHUHPERZCBUMRK-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)C1CCCC1	15446059	MUDKQMLLCRJCEY-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	in-vitro
C[C@H](N)c1nc(-c2ccncc2)no1	19089594	QGJJFECXVDIPCW-LURJTMIESA-N	190.206	1.151	0	50	ADAA	
c1cnc(CC2CCNCC2)cn1	19686767	OTIHIUWKQIUWLB-UHFFFAOYSA-N	177.251	1.019	0	50	ADAA	
CC(C)(C)OC(=O)NC1CC(O)C1	20285727	WSUMHFNEPOYLJM-UHFFFAOYSA-N	187.239	1.034	0	50	ADAA	
O=C1CCc2cc3c(cc21)OCC3	36404376	YSKYYUBIBRNIGG-UHFFFAOYSA-N	174.199	1.750	0	50	ADAA	
CC1(C)OC[C@@](C)(CCCO)O1	43199222	ZWFCLXDYXYMEFX-SECBINFHSA-N	174.240	1.301	0	50	ADAA	
COC(=O)c1c(F)ccc(F)c1O	47202348	ZQDXNCXFLSCPED-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
CC(=O)c1ccc2oc(N)nc2c1	97757417	BOUWFGOKSUXCSR-UHFFFAOYSA-N	176.175	1.613	0	50	ADAA	
C[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1CC2=O	104305592	SJAQCEWANDACLN-FXQIFTODSA-N	180.247	1.827	0	50	ADAA	
C[C@@H](O)c1cc(CN)ccc1[N+](=O)[O-]	118159425	WRMWXDOPJMJUDR-ZCFIWIBFSA-N	196.206	1.107	0	50	ADAA	
O=C1NCCN1c1cccc(F)c1	168011235	JYIXWDAEDKBYEE-UHFFFAOYSA-N	180.182	1.355	0	50	ADAA	
COC(=O)c1c[nH]c(=S)n1C1CC1	225320108	RFIANGRGPSNUMF-UHFFFAOYSA-N	198.247	1.667	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)N2C1CC1	306317266	FWZFCDRZCCCMPJ-SLGCYQGISA-N	195.262	1.476	0	50	ADAA	
C[C@]1(O)C[C@@H](Nc2ncccc2F)C1	334956383	URAQAFQZSFUVGH-WKFQBHICSA-N	196.225	1.546	0	50	ADAA	
CC(=O)Nc1ncc([C@H](C)O)s1	584646202	PMZFSROJEVKFQJ-BYPYZUCNSA-N	186.236	1.155	0	50	ADAA	
CC(C)[C@@H]1NC(=O)C12CCSCC2	725378757	UIMLSBMWCTZTMB-QMMMGPOBSA-N	199.319	1.654	0	50	ADAA	
CNC12CC(C(F)(F)F)(C1)C2	953031857	ZGCKAOMMIDHVSM-UHFFFAOYSA-N	165.158	1.691	0	50	ADAA	
C[C@H]1CC[C@@H](C)N1	1681220	ZEBFPAXSQXIPNF-OLQVQODUSA-N	99.177	1.147	0	50	ADAA	in-vitro
O=C1C[C@H](C(Cl)(Cl)Cl)O1	1732530	CPNBMBBRKINRNE-UWTATZPHSA-N	189.425	1.672	0	50	ADAA	
CN(C)C(=O)c1ccc(O)cc1	1750540	UJCPSWBVHQROQF-UHFFFAOYSA-N	165.192	1.094	0	50	ADAA	in-vitro
Cc1cc(C)c2c(C)nn(C)c2n1	2939131	KWSRORROJWORJX-UHFFFAOYSA-N	175.235	1.894	0	50	ADAA	
Nc1nccc(-c2ccsc2)n1	3884179	JNRJJYDIHGTTAE-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
NCc1ccc2c(c1)OCCCO2	4271795	MCHQABHXBPYZCT-UHFFFAOYSA-N	179.219	1.307	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](C)CN(CCCN)C1	4967404	DZXDFGJXATZQKS-NXEZZACHSA-N	170.300	1.313	0	50	ADAA	in-vitro
CC(C)c1cc(C(=O)O)[nH]n1	5686012	CHWXKAHFWLSLOQ-UHFFFAOYSA-N	154.169	1.231	0	50	ADAA	in-vivo
O=C(O)c1cc(-c2ccsc2)n[nH]1	6610368	QUKDMAFMSJBIPR-UHFFFAOYSA-N	194.215	1.836	0	50	ADAA	in-vitro
Cc1cc2c(=O)[nH]c(=S)[nH]c2s1	18101268	JBBMDBAUKIIVJP-UHFFFAOYSA-N	198.272	1.956	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1C[C@@H]2C=C[C@H]1C2	19088562	HRVGJQMCNYJEHM-CSMHCCOUSA-N	152.193	1.673	0	50	ADAA	
CCCCn1nccc1N	19090063	IQMRCZGRXUSTNT-UHFFFAOYSA-N	139.202	1.265	0	50	ADAA	in-vitro
Cc1nc([C@H](C)N)c(C)s1	19093475	MDCXDQDXBQAJQW-BYPYZUCNSA-N	156.254	1.780	0	50	ADAA	in-vitro
COCc1cccc(N)c1	19398609	IRMGVBTVFRYBGN-UHFFFAOYSA-N	137.182	1.415	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](CC(C)C)C(C)=O	21989136	ZGULNKYAODXSCS-VIFPVBQESA-N	186.251	1.801	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)CC(=O)C1CC1	38282511	CXPRGLWJJQBWRS-UHFFFAOYSA-N	184.235	1.697	0	50	ADAA	in-vitro
O[C@H]1OCO[C@H]1C1CCCCC1	43199027	RBWYOSLENLVLIK-IUCAKERBSA-N	172.224	1.258	0	50	ADAA	
Cc1ccc(-c2cc(C(N)=O)[nH]n2)o1	66322717	JPMMMRIYZDXZKK-UHFFFAOYSA-N	191.190	1.077	0	50	ADAA	
NCC1(O)CCC2(CC1)CC2	113537804	RFXFHPIUKJZORB-UHFFFAOYSA-N	155.241	1.030	0	50	ADAA	
Cc1cc(N)cc(C(=O)N(C)C)c1	131927791	SCTCCXRVXDNVGX-UHFFFAOYSA-N	178.235	1.279	0	50	ADAA	in-vitro
CCOC(=O)COc1ccncc1	140216315	HJHISWOSSFATLP-UHFFFAOYSA-N	181.191	1.024	0	50	ADAA	
C=CC(=O)N[C@@H]1CCOC(C)(C)C1	163988724	DTJCXFAVRGSZMG-MRVPVSSYSA-N	183.251	1.246	0	50	ADAA	
COCc1cccc(OC)n1	200065537	APMNIIXDMBLRRT-UHFFFAOYSA-N	153.181	1.237	0	50	ADAA	
CC(C)N[C@@H]1CCC=CCC[C@@H]1O	224491439	PFOMPNVHPJKOCU-MNOVXSKESA-N	183.295	1.844	0	50	ADAA	
NC[C@@H]1CC[C@H]2COCC[C@H]2C1	723648867	DFLXPSVBJCHALK-UTLUCORTSA-N	169.268	1.398	0	50	ADAA	
C=CC(=O)N[C@H]1CCOC2(CCC2)C1	848979622	UBRZRMNWFHLDFW-VIFPVBQESA-N	195.262	1.390	0	50	ADAA	
Cn1cnc2c3c(ccc21)NCCC3	950756088	MDDIMBZVGAIKSB-UHFFFAOYSA-N	187.246	1.931	0	50	ADAA	
Cc1cc(C)n(-c2ccccn2)n1	40108	DQJACDPPPOAZOZ-UHFFFAOYSA-N	173.219	1.884	0	50	ADAA	in-vitro
OC1CCN(Cc2cccs2)CC1	239359	LSVBFIXCJWDYNH-UHFFFAOYSA-N	197.303	1.705	0	50	ADAA	
CN1C[C@H](c2ccccc2)OC1=O	286590	MTEQJQQIAAAKRU-SECBINFHSA-N	177.203	1.810	0	50	ADAA	
CCOC(=O)c1ccoc1C	389769	DOHUEYINVDLUSG-UHFFFAOYSA-N	154.165	1.765	0	50	ADAA	in-vitro
COc1cc(N)ccc1NC(C)=O	1577067	ZMVYKWOITGSLDV-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	in-vitro
CCOCCc1ccncc1	1656259	HWYDINXRRSJOGY-UHFFFAOYSA-N	151.209	1.661	0	50	ADAA	
O[C@@H]1CCCC[C@H]1[n+]1ccccc1	1685226	SEDVIBLGTIIBMN-GHMZBOCLSA-N	178.255	1.450	0	50	ADAA	
CCOC(=O)Cc1cccc(C)n1	1734557	AJXKDBXXGPKKPN-UHFFFAOYSA-N	179.219	1.496	0	50	ADAA	in-vitro
CC(C)(C)c1n[nH]cc1C=O	4384454	JQCJTNPAWAQSFC-UHFFFAOYSA-N	152.197	1.520	0	50	ADAA	in-vitro
CNCc1n[nH]c2c1CCCC2	4453801	CPHCIYGRSFZNRD-UHFFFAOYSA-N	165.240	1.008	0	50	ADAA	
Nc1ccc(-c2c[nH]cn2)cc1	6550129	CENKJXADYBDCLM-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
O=C(O)c1cncc2ccccc12	6584268	MCVMLYSLPCECGO-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)NCCC2	8699776	BDMQUHKEECRIDC-UHFFFAOYSA-N	191.230	1.831	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C)[C@@H](O)C1	14807050	RUADGOLRFXTMCY-PRJMDXOYSA-N	128.215	1.803	0	50	ADAA	in-vitro
CC(=O)OCC(F)(F)C(F)(F)F	16158746	VGXWWKJBLFEJLZ-UHFFFAOYSA-N	192.083	1.747	0	50	ADAA	in-vitro
N[C@H](CO)Cc1cccc(Cl)c1	20268039	DDOXQIODUSXROP-VIFPVBQESA-N	185.654	1.202	0	50	ADAA	
Fc1cc2c(cc1F)CNCC2	36155050	YJAKFAUAMXMLPT-UHFFFAOYSA-N	169.174	1.611	0	50	ADAA	
CCOC(=O)c1nc(C)cs1	36532861	YJWKNFZGGQBYGD-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
CSc1ncnn2ccc(C)c12	40448540	QYEJRILORDMTIT-UHFFFAOYSA-N	179.248	1.760	0	50	ADAA	in-vitro
O=Cc1cc(F)sc1C=O	44675998	UHZWVDHHMHBMDX-UHFFFAOYSA-N	158.153	1.512	0	50	ADAA	
CC1=C[C@H](C)[C@H]2C(=O)N[C@@]2(C)C1	45027690	GLKFDURQETVZTJ-NRPADANISA-N	165.236	1.477	0	50	ADAA	
COC1=NC(C)(C)[C@@]2(C)C[C@@H]12	45069952	JBQJVUWQGQISQJ-RCOVLWMOSA-N	153.225	1.850	0	50	ADAA	
N[C@H]1CCC[C@](O)(C(F)(F)F)C1	57218924	IJUVZQHBPFIBHU-NTSWFWBYSA-N	183.173	1.181	0	50	ADAA	
Cc1cnc(N)c(F)c1	80052631	WKAWTMSJTPXTOY-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	
Cc1cc(=O)cc(Cl)[nH]1	95630952	FSODQDCJLIYQNN-UHFFFAOYSA-N	143.573	1.337	0	50	ADAA	
O[C@H]1C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]21	100516507	SIRXYHBXRXZGJQ-GENCIFFESA-N	148.205	1.355	0	50	ADAA	
Cc1nn(Cc2ccccc2)cc1N	135732697	CJRHLGNZIDLTFF-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	
N[C@H]1CC[C@H](F)CC1	142885556	VHTWEUCMRHPAAN-OLQVQODUSA-N	117.167	1.226	0	50	ADAA	in-vitro
CC(C)(CCN)C(F)(F)F	146993061	SSRSFLXNEFVWSJ-UHFFFAOYSA-N	155.163	1.924	0	50	ADAA	in-vitro
C[C@@H](O)CCC1CCNCC1	212033707	OWBDZRUYNNGICS-MRVPVSSYSA-N	157.257	1.147	0	50	ADAA	
O=C1C[C@@H](CO)c2ccc(F)cc2N1	213198088	OVJWXSPTZULTOD-LURJTMIESA-N	195.193	1.244	0	50	ADAA	
CCN(CC)[C@H](C)[C@H]1CCNC1	238259013	MCQMTECFQVYXQF-ZJUUUORDSA-N	170.300	1.326	0	50	ADAA	
CCOC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	250657633	CIHQTYMOCREEQU-XHNCKOQMSA-N	168.236	1.986	0	50	ADAA	
C1C[C@@H]2C[C@H]2CC[C@H]2O[C@@H]12	536949676	JXZWFEFBDGBUGO-BGZDPUMWSA-N	138.210	1.964	0	50	ADAA	
C[C@]12CNC[C@H]1[C@H]1CC[C@@H]2C1	685945631	VUPZBVMJJYOSPA-QCLAVDOMSA-N	151.253	1.642	0	50	ADAA	
NC[C@@H]1CNC[C@H](C2CCCCC2)C1	757207716	BYUPCOKRAMNPHI-ZYHUDNBSSA-N	196.338	1.751	0	50	ADAA	
COC(=O)C[C@@H]1C[C@H](O)C12CCC2	1535647253	HIJLEWJDYVXCLT-YUMQZZPRSA-N	184.235	1.101	0	50	ADAA	
C[C@H]1N=C(N(C)CCC2CC2)N[C@@H]1C	1776004818	YJADVENEZXQKLD-RKDXNWHRSA-N	195.310	1.455	0	50	ADAA	
C[C@@H](C(=O)O)n1nnc2ccccc21	192743	MCHYXZGLOIXABY-LURJTMIESA-N	191.190	1.077	0	50	ADAA	in-vitro
Cc1cc(O)ccc1C=O	336941	JDWWIEFMFPWBST-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
CC(C)(O)c1ccncc1	397394	WEQVCDIJDUVSID-UHFFFAOYSA-N	137.182	1.309	0	50	ADAA	in-vitro
Cc1ccc(CC(N)=O)cc1	410146	NMQPIBPZSLMCFI-UHFFFAOYSA-N	149.193	1.023	0	50	ADAA	
C=Cc1ccncc1	1769024	KFDVPJUYSDEJTH-UHFFFAOYSA-N	105.140	1.725	0	50	ADAA	in-vitro
Clc1ccccc1C1=NCCN1	5514878	WNGMGKLQVLMSIV-UHFFFAOYSA-N	180.638	1.690	0	50	ADAA	
CC(=O)N1[C@@H](C)CCC[C@@H]1C	6253456	OTFMUXMZDXCCIS-YUMQZZPRSA-N	155.241	1.796	0	50	ADAA	
COc1cc(Cl)ccn1	8698219	WTDUQQXDOAPXAQ-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
COc1ccc2[nH]c(CCN)nc2c1	11567884	FBEXKNOXRQGGCX-UHFFFAOYSA-N	191.234	1.073	0	50	ADAA	in-vitro
COc1cc(N)c(Cl)cc1OC	12505156	LRNKEBRHHZJMCX-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	in-vitro
CN[C@H](C)c1cccnc1	14807033	RYLMQQMCVLCCOT-SSDOTTSWSA-N	136.198	1.362	0	50	ADAA	in-vitro
CC[C@H](N)c1ccncc1	15635520	VGFZORUFTNLGLI-QMMMGPOBSA-N	136.198	1.491	0	50	ADAA	in-vitro
Cc1ccc([S@](=O)O)cc1	19850261	FXJVNINSOKCNJP-UHFFFAOYSA-N	156.206	1.576	0	50	ADAA	in-vitro
CCCSCC(=O)OC	20297786	BXXWZNRMCVNWTO-UHFFFAOYSA-N	148.227	1.303	0	50	ADAA	
Cc1cn2ccncc2n1	26260842	UESKTOIACDXRHB-UHFFFAOYSA-N	133.154	1.038	0	50	ADAA	in-vitro
CCOC(=O)C1(C(F)(F)F)CC1	34425082	XKNRIQDQYMPZKZ-UHFFFAOYSA-N	182.141	1.892	0	50	ADAA	
COC(=O)C[C@H](C)N1CCCC1	35751156	CLIFHFGCXTXFLR-QMMMGPOBSA-N	171.240	1.034	0	50	ADAA	
NC1CC(c2cccnc2)C1	87199598	IALRMXWFKHKPEX-UHFFFAOYSA-N	148.209	1.286	0	50	ADAA	
CCOC(=O)/C(C)=C/[C@H](NC)C(C)C	113091675	LUNBKPDSNAQGPU-PCYYEKQGSA-N	199.294	1.740	0	50	ADAA	
NC(=O)CCC(F)(F)C(F)(F)F	167674760	XKXCZVWKQQTRPW-UHFFFAOYSA-N	191.099	1.450	0	50	ADAA	
O=C(O)[C@]12CCc3ccccc3[C@H]1O2	218468485	GRJUFDNUVUTCGG-KOLCDFICSA-N	190.198	1.528	0	50	ADAA	
C[C@@H]1C(=O)C[C@H]2CCC[C@@]1(O)C2	238391095	JKIAZMURJIJMPA-NQMVMOMDSA-N	168.236	1.517	0	50	ADAA	
C1CN[C@@H](C2CCC2)CSC1	257970569	YPNAWUIOXCMYPD-SECBINFHSA-N	171.309	1.882	0	50	ADAA	
CC(C)=C(C)C(=O)N1CCCCO1	307346810	MKPJYEACLRJZSP-UHFFFAOYSA-N	183.251	1.897	0	50	ADAA	
CCOC(=O)C[C@](C)(N)[C@H](C)CC	379354214	HUHHZVRRHSNFCX-SCZZXKLOSA-N	187.283	1.703	0	50	ADAA	
C=CC(=O)N1CC[C@@H]2CSC[C@H]2C1	1336682003	OQQMKXJQRIAINE-RKDXNWHRSA-N	197.303	1.384	0	50	ADAA	
O=C(O)[C@H]1C(F)(F)C12CC2	1535545222	XVFUXEFIBLXNBX-GSVOUGTGSA-N	148.108	1.116	0	50	ADAA	
COC(=O)Cc1ccccc1	388061	CRZQGDNQQAALAY-UHFFFAOYSA-N	150.177	1.402	0	50	ADAA	endogenous,in-man
C[C@@H](O)COC(C)(C)C	396097	GQCZPFJGIXHZMB-ZCFIWIBFSA-N	132.203	1.182	0	50	ADAA	in-vitro
NCc1cccc(Br)c1	409377	SUYJXERPRICYRX-UHFFFAOYSA-N	186.052	1.908	0	50	ADAA	in-vitro
O=P(O)(O)Oc1ccccc1	1529512	CMPQUABWPXYYSH-UHFFFAOYSA-N	174.092	1.158	0	50	ADAA	in-vivo
CN1[C@H]2CCC[C@H]1CC(=O)C2	1532018	RHWSKVCZXBAWLZ-YUMQZZPRSA-N	153.225	1.202	0	50	ADAA	endogenous,in-man
C=CC(=O)OCc1ccccc1	1577277	GCTPMLUUWLLESL-UHFFFAOYSA-N	162.188	1.916	0	50	ADAA	in-vitro
CCCc1cnccn1	2509971	DJLLTFRHLPVCEL-UHFFFAOYSA-N	122.171	1.429	0	50	ADAA	endogenous,in-man
COc1cccc2[nH]cc(C=O)c12	2521479	GDVCEQRAPMIJBG-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	in-vitro
O=P(O)(O)[C@H]1C=Cc2ccccc21	2573720	OFFLJKPNVQXOFL-VIFPVBQESA-N	196.142	1.932	0	50	ADAA	
Nc1nnc(Cc2cccs2)s1	2581645	APSBLGAQNPFHCG-UHFFFAOYSA-N	197.288	1.773	0	50	ADAA	in-vitro
Cc1cc(C)cc(P(=O)(O)O)c1	3091233	PXVDXSZVEZXVMG-UHFFFAOYSA-N	186.147	1.106	0	50	ADAA	
CC(=O)O[C@@H]1CC[C@H]2CCCN[C@@H]2C1	4955449	WVVILWUFQOWLQE-GMTAPVOTSA-N	197.278	1.470	0	50	ADAA	
O=Cc1ccc(Sc2ncn[nH]2)o1	5522349	MJDCESOFVFBUOJ-UHFFFAOYSA-N	195.203	1.361	0	50	ADAA	
CCNC(=O)c1ccccc1O	5650418	UHDKXFCUGVGVDP-UHFFFAOYSA-N	165.192	1.142	0	50	ADAA	in-vitro
Clc1nc(Cl)c2[nH]cnc2n1	13516915	RMFWVOLULURGJI-UHFFFAOYSA-N	189.005	1.660	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@H]1C(=O)NCC(=O)O	13609478	ZZWQSFOCJWXTNU-HTQZYQBOSA-N	199.250	1.014	0	50	ADAA	
Nc1ccc(C2CC2)cn1	18854771	BBYIRRCVJZYNIH-UHFFFAOYSA-N	134.182	1.541	0	50	ADAA	in-vitro
Cc1cccc2[nH]c(CCN)nc12	19093444	PTJNQXFUKMHXQI-UHFFFAOYSA-N	175.235	1.373	0	50	ADAA	in-vitro
Cc1nc2cc(C(=O)O)ccc2o1	20222848	ICISTTBZCYNXMA-UHFFFAOYSA-N	177.159	1.834	0	50	ADAA	in-vitro
O=C(O)CCCNCc1ccccc1	21952815	XZJMQNMFQZJPHN-UHFFFAOYSA-N	193.246	1.641	0	50	ADAA	in-vitro
CNCc1cc(C(C)C)on1	35655537	ULKUMIYKNMTEQS-UHFFFAOYSA-N	154.213	1.517	0	50	ADAA	
COc1cccc(N)c1C=O	39062078	LDZAAZUENSWIGU-UHFFFAOYSA-N	151.165	1.090	0	50	ADAA	
NCc1csc(N2CCCC2)n1	40457323	KIVGJSNEKIDRPI-UHFFFAOYSA-N	183.280	1.202	0	50	ADAA	in-vitro
CC(=O)OCC[C@@H]1CCCCO1	45027774	KBSBDZLQPFBVOX-VIFPVBQESA-N	172.224	1.509	0	50	ADAA	
NCC(=O)c1ccc(Cl)cc1	53993665	KIFWACLIANOVDG-UHFFFAOYSA-N	169.611	1.481	0	50	ADAA	in-vitro
COC[C@@H]1COc2ccc(N)cc2O1	63772521	QCOLATNYTVJQEY-MRVPVSSYSA-N	195.218	1.055	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](Oc2ccccc2)C(=O)O1	71773646	ZRBXKBKAFHUKEJ-SCZZXKLOSA-N	192.214	1.769	0	50	ADAA	
CCn1c(=O)cc(O)c2ccccc21	100287271	BGDQBJBWFAWHHJ-UHFFFAOYSA-N	189.214	1.727	0	50	ADAA	
OCc1ccccc1-c1cnccn1	164297489	ZCDGYDMUPLMDOQ-UHFFFAOYSA-N	186.214	1.636	0	50	ADAA	
Nc1ccc(C(F)(F)F)nc1CO	199711088	CCZHVYZYAYYZBN-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
C[C@@H](F)CCNC(=O)N1CCCC1	334498239	MEMJPHGGZZATOM-MRVPVSSYSA-N	188.246	1.540	0	50	ADAA	
COC(=O)c1ccco1	388192	HDJLSECJEQSPKW-UHFFFAOYSA-N	126.111	1.066	0	50	ADAA	endogenous,in-man
CN(C)c1cccc(O)c1	388587	MESJRHHDBDCQTH-UHFFFAOYSA-N	137.182	1.458	0	50	ADAA	in-vitro
O=C(O)Cc1cccc(O)c1	395673	FVMDYYGIDFPZAX-UHFFFAOYSA-N	152.149	1.019	0	50	ADAA	endogenous,in-man
C/C=C/C=C/COC(C)=O	2039490	PXVKYPFROMBALG-VNKDHWASSA-N	140.182	1.682	0	50	ADAA	endogenous,in-man
CCCNC(=O)c1ccc(O)cc1	4816389	FOHAXXVIYAVXST-UHFFFAOYSA-N	179.219	1.532	0	50	ADAA	
O[C@@H]1CCCCC[C@H]2C[C@@H]21	5048810	RRSIBCFTNCBDRU-XHNCKOQMSA-N	140.226	1.948	0	50	ADAA	
Cc1nc(C(=O)O)c(C)s1	11766514	AFHYBEFNQLGRFV-UHFFFAOYSA-N	157.194	1.458	0	50	ADAA	in-vitro
OCc1cc(-c2ccc(F)cc2)on1	12958107	PALZYEIQXXRYMW-UHFFFAOYSA-N	193.177	1.973	0	50	ADAA	in-vitro
Cc1ccsc1-c1nnc(N)o1	19476561	KIMICPXEHOKXNU-UHFFFAOYSA-N	181.220	1.689	0	50	ADAA	in-vitro
CNCc1ncc(C)c(OC)c1C	19844416	QHIBLHAKBKSQMB-UHFFFAOYSA-N	180.251	1.426	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(N)nc1	19868845	RPVDQJLVXGKUOE-UHFFFAOYSA-N	174.207	1.158	0	50	ADAA	
Cc1cc(C=O)c(C)cc1C=O	32201808	AIBJDPZNCNFKMR-UHFFFAOYSA-N	162.188	1.928	0	50	ADAA	
Cc1cccc(N2CCOCC2)n1	34753431	DACONEDXUXDOIE-UHFFFAOYSA-N	178.235	1.227	0	50	ADAA	
CC(=O)O[C@@H](C)CC/C=C(\C)CO	43762848	PDZZWOWAQQCDOT-QRJSTWQJSA-N	186.251	1.657	0	50	ADAA	
Cc1cc2[nH]c(=O)oc2cc1C	44672051	PBGNFASEMRNOAJ-UHFFFAOYSA-N	163.176	1.738	0	50	ADAA	in-vitro
FC1(F)CC2(CNC2)C1	71373322	HSTZDPVQCODIFA-UHFFFAOYSA-N	133.141	1.005	0	50	ADAA	in-vitro
C[C@@H](O)c1cccnc1Cl	77011338	FVMGQROBOUHKQO-RXMQYKEDSA-N	157.600	1.788	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CO2	100042392	UETGVFOVBKMLPQ-JGVFFNPUSA-N	199.250	1.395	0	50	ADAA	
N[C@H]1C=CCCCC[C@H]1C(=O)O	101055169	YCJMQQKIVRVQJT-SFYZADRCSA-N	169.224	1.145	0	50	ADAA	
C[C@H](N)C[C@H](C)C[C@@H](C)C(=O)O	216338241	AJQBGZWGIBGLFK-PRJMDXOYSA-N	173.256	1.471	0	50	ADAA	
CN1CCCC[C@@H]1[C@H]1CCCN1	239287495	CWVPIGAZJLHCQZ-NXEZZACHSA-N	168.284	1.223	0	50	ADAA	in-vitro
N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	253917896	QHBXVCQWOXVNJK-WLRJLXCNSA-N	151.253	1.770	0	50	ADAA	in-vitro
CC[S@](=N)(=O)C(C)C	536959058	WOPSMXKFEWHMCM-QMMMGPOBSA-N	135.232	1.461	0	50	ADAA	
CC1(C)COC(C2CCNCC2)OC1	161912	IQUULRKHPBCWJW-UHFFFAOYSA-N	199.294	1.385	0	50	ADAA	
COc1cccc(N(C)C)c1	165751	MOYHVSKDHLMMPS-UHFFFAOYSA-N	151.209	1.761	0	50	ADAA	
CCOC(=O)c1ccc2nonc2c1	170983	ZTZZIZQMAQKOPC-UHFFFAOYSA-N	192.174	1.400	0	50	ADAA	in-vitro
Cc1ccc2nc(NN)sc2c1	2455652	FKQJZJBFHUUYBV-UHFFFAOYSA-N	179.248	1.890	0	50	ADAA	in-vitro
Cc1cccc(P(=O)(O)O)c1C	3091230	AOYVABWPDDHCDE-UHFFFAOYSA-N	186.147	1.106	0	50	ADAA	
NC(=O)c1cccc(N=O)c1	3870956	OZUBORKYZRYLSQ-UHFFFAOYSA-N	150.137	1.183	0	50	ADAA	
FC(F)(F)c1cc[nH]n1	4243565	PYXNITNKYBLBMW-UHFFFAOYSA-N	136.076	1.429	0	50	ADAA	in-vitro
CCNc1ccc(NCCO)cc1	4552195	AQQAUINPHJUVIB-UHFFFAOYSA-N	180.251	1.523	0	50	ADAA	
NCC[C@H]1COc2ccccc2O1	4751909	BIDRHBDWACXXJK-QMMMGPOBSA-N	179.219	1.175	0	50	ADAA	in-vitro
CC(C)(O)c1nc2ccccc2[nH]1	9763894	GRQAHHVRIFRTRC-UHFFFAOYSA-N	176.219	1.790	0	50	ADAA	in-vitro
Fc1cncnc1Cl	15444654	APSSAJKZELMQNM-UHFFFAOYSA-N	132.525	1.269	0	50	ADAA	in-vitro
Nc1cccc(-c2csc(N)n2)c1	17300775	NCWQWEQGANDQFS-UHFFFAOYSA-N	191.259	1.975	0	50	ADAA	in-vitro
O=C(O)c1ccc(-c2ncc[nH]2)s1	19087821	PGUWFIYCECLTFH-UHFFFAOYSA-N	194.215	1.836	0	50	ADAA	
CC[C@@H](N)CN1CCCCC1	19358785	JIQRJXYTQMTWIY-SECBINFHSA-N	156.273	1.210	0	50	ADAA	
O=c1[nH]ccc2cc(O)ccc12	33358961	GCJZYOIXXVVQKC-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	
Nc1cc(C(=O)O)c(F)cc1Cl	38536908	UTSRABQCSOHYHQ-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
Nc1ccc(OC(F)(F)F)nc1	40448829	HYBWXJYCVPLEPI-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	in-vitro
COc1cc(O)cc(F)c1	42750098	CHSGINYGAPVVLG-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
CCOC(=O)C[C@@](C)(N)CC(C)C	86851674	XQLLUBIIPIDZQJ-JTQLQIEISA-N	187.283	1.703	0	50	ADAA	
CCOC(=O)c1ccc(C(=O)O)o1	95628651	SMMNUDQGZVFDTO-UHFFFAOYSA-N	184.147	1.155	0	50	ADAA	in-vitro
C[C@@H]1CNC2(CCC2)C1	95835799	IIQIKRQMNFHIFL-ZETCQYMHSA-N	125.215	1.539	0	50	ADAA	in-vitro
CNCCc1ccc(C(=O)O)cc1	96027736	SMIJCBMJCXXSIP-UHFFFAOYSA-N	179.219	1.147	0	50	ADAA	in-vitro
C1C[C@H]2C[C@H]1[C@@H]1NC[C@@H]21	195518198	SMYDSCCMFGGJQF-XAMCCFCMSA-N	123.199	1.004	0	50	ADAA	in-vitro
COC(=O)c1oc(C)cc1C	196205010	KTORLFWWNPBPEZ-UHFFFAOYSA-N	154.165	1.683	0	50	ADAA	in-vitro
CC(C)(C)c1nnc2n1CCOC2	202551331	GLYWIOSELUULTH-UHFFFAOYSA-N	181.239	1.106	0	50	ADAA	
Nc1cn(C/C=C/Cl)cn1	685951079	IBDWHTXQDMPROC-OWOJBTEDSA-N	157.604	1.218	0	50	ADAA	
NC[C@H]1C[C@@H](C2CCCCC2)CCN1	757215497	VNGBTOIETVZGDR-NWDGAFQWSA-N	196.338	1.894	0	50	ADAA	
NCC12CC(C1)[C@H](C(F)(F)F)O2	1857780512	MPCVEFWFNTXWDI-INWUZDNDSA-N	181.157	1.055	0	50	ADAA	
CC(C)C[C@H](F)Cc1cnc(=O)[nH]c1	86798	KOQKYDMBROTSHV-VIFPVBQESA-N	198.241	1.697	0	50	ADAA	
NC(=O)NCC1CCCCC1	409965	DZLLYADKCHLBMB-UHFFFAOYSA-N	156.229	1.235	0	50	ADAA	in-vitro
Cc1cccc2c1NC(=O)C2=O	2039874	UEHZKEABUOAZSH-UHFFFAOYSA-N	161.160	1.130	0	50	ADAA	biogenic
CCC[C@@]1(CC)C(=N)NC(O)=NC1=O	2045413	ZZJZVYTTYNGCTC-VIFPVBQESA-N	197.238	1.204	0	50	ADAA	
CC[C@@H](CO)C(C)C	2172058	OXFFPTMSBXBVLZ-ZETCQYMHSA-N	116.204	1.661	0	50	ADAA	
NNc1cc(Cl)ccc1F	2243287	BDLYNYOFMXOFDE-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
CCn1cc(C(C)=O)cn1	4343166	XOFFHLYAOSZSIB-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
CCN[C@H](C)CC	5651074	KFYKZKISJBGVMR-ZCFIWIBFSA-N	101.193	1.394	0	50	ADAA	in-vitro
Cc1nc(N)ccc1F	21297356	WMGRXNKQEVOVET-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
C[C@@H]1COc2ccccc2[C@H]1O	36489677	PKGYKTZZIIPJSD-XCBNKYQSSA-N	164.204	1.749	0	50	ADAA	in-vitro
CCc1nc(Cl)nc(NC)n1	39189152	MOVNKVGHCJOYGB-UHFFFAOYSA-N	172.619	1.129	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)C2CC2)n1	42383759	OBQROMDPOMEPJD-JTQLQIEISA-N	162.236	1.800	0	50	ADAA	
Brc1cnc2ncoc2c1	71289190	LUCOFXKHJMMXQZ-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	in-vitro
COC(=O)c1cccc(C=O)c1F	115140243	NIMOWSMVLXMDSE-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@@H]1CNCCCN21	138781679	KWCXBDNAWJYLHS-LLVKDONJSA-N	188.274	1.411	0	50	ADAA	in-vitro
Brc1cncc2c1CCN2	143850278	FOVXCDZTQUXRDL-UHFFFAOYSA-N	199.051	1.812	0	50	ADAA	
c1cnc2c(c1)CSCC2	147515032	QZGCHOXPZGOKBN-UHFFFAOYSA-N	151.234	1.871	0	50	ADAA	
O=c1cccc(C(F)(F)F)o1	196172639	BOIQKXCSRGSEEC-UHFFFAOYSA-N	164.082	1.659	0	50	ADAA	
N#Cc1c(Cl)nnc2c1CCCC2	213581515	YHRUVIJHAZRXCJ-UHFFFAOYSA-N	193.637	1.880	0	50	ADAA	
C[C@@H]([C@H]1CCNC1)N1CCCCC1	238436596	WFUPRVZMJKEGBE-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	
Nc1ccc2c(C(=O)O)cncc2c1	253533378	NTJJLNFFMASFLV-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
Cc1cc(-c2c[nH]nc2C)cc(N)n1	725272629	SKHAQSWRIBSUOG-UHFFFAOYSA-N	188.234	1.671	0	50	ADAA	
C[C@H]1CCc2ncccc2N1	1857780123	LZRBGKHUNKANSE-ZETCQYMHSA-N	148.209	1.828	0	50	ADAA	
O=C(O)[C@]1(Cl)CC12CCOCC2	1857783168	WCMKRUOXNXGWLJ-MRVPVSSYSA-N	190.626	1.249	0	50	ADAA	
CC(=O)O[C@H](C(=O)O)c1ccccc1	81252	OBCUSTCTKLTMBX-VIFPVBQESA-N	194.186	1.375	0	50	ADAA	biogenic,in-vitro
NC(=O)/C=C/c1ccc(Cl)cc1	156277	PWXPFYVNYKVJBW-ZZXKWVIFSA-N	181.622	1.839	0	50	ADAA	in-vitro
O=C(O)c1cc(F)ccc1O	160339	JWPRICQKUNODPZ-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
O=C1CCc2ccccc2N1	164635	TZOYXRMEFDYWDQ-UHFFFAOYSA-N	147.177	1.571	0	50	ADAA	biogenic,in-vivo
Cc1cccc2[nH]cnc12	1442754	QCXGJTGMGJOYDP-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CC(=O)c1cccc(CN)c1	2524590	SHKCBAQWXPAPLI-UHFFFAOYSA-N	149.193	1.348	0	50	ADAA	in-vitro
Nc1ccc2cnccc2c1	2527080	NGFCTYXFMDWFRQ-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
O=Cc1cnn(-c2cccc(F)c2)c1	2559671	FKZJADFSOBJBNG-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1cccc(F)c1	2575872	SMVCLVGDGBKTMN-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	
CC[C@@H](C)n1nccc1N	3888102	KVXMAIZWDSEADI-ZCFIWIBFSA-N	139.202	1.436	0	50	ADAA	in-vitro
OCc1ccnc2ccccc12	11535825	KXYNLLGPBDUAHW-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
NCc1cc(Cl)cc2c1OCOC2	11850995	UPFOSYIWNBTWRL-UHFFFAOYSA-N	199.637	1.665	0	50	ADAA	
CNCc1nc(-c2cccs2)no1	16652245	DGKMEQUJLGMADY-UHFFFAOYSA-N	195.247	1.518	0	50	ADAA	in-vitro
COC(=O)c1cccc(C)c1F	21299675	POZOQUQLMIPBQP-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	
CCCCC(=O)O	31500905	NQPDZGIKBAWPEJ-UHFFFAOYSA-N	102.133	1.261	0	50	ADAA	endogenous,in-man
C[C@]12CC[C@@H](O)C=C1CCC[C@H]2O	34200560	GEMVWTFQNXYPRO-MXWKQRLJSA-N	182.263	1.619	0	50	ADAA	
COC(=O)Nc1cccc(C)c1CO	34283823	ZALYNNPXLWTXFF-UHFFFAOYSA-N	195.218	1.666	0	50	ADAA	in-vitro
OCc1cccnc1Br	34361385	QIQZUABMLGJKJP-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
CCN(C)C[C@@H](O)c1ccccc1	37693839	JXMCLUWWFKYWPR-LLVKDONJSA-N	179.263	1.672	0	50	ADAA	
CC[C@@H](O)CCCC1OCCO1	43198834	DOJZADMOMDOAOA-MRVPVSSYSA-N	174.240	1.301	0	50	ADAA	
CCn1nccc1Br	59270635	GHCZXPXCEJYMOF-UHFFFAOYSA-N	175.029	1.666	0	50	ADAA	in-vitro
Cc1n[nH]c(CCc2cccs2)n1	65490924	NWJUHMDACLKKOQ-UHFFFAOYSA-N	193.275	1.960	0	50	ADAA	
c1cnc2ocnc2c1	72230771	BFPLMTPHDFFMTG-UHFFFAOYSA-N	120.111	1.223	0	50	ADAA	in-vitro
COC(=O)CSCC(F)(F)F	95147706	NKZZYVFQZMHCJQ-UHFFFAOYSA-N	188.170	1.455	0	50	ADAA	
CC12C=C[C@H]3[C@H](C=C1)C3(C)S2(=O)=O	101036757	FENJRFOQOYKEIH-DKEVHCRPSA-N	196.271	1.304	0	50	ADAA	
COC(=O)c1cncnc1C(C)C	117002169	MQKJQTPGNPFWCR-UHFFFAOYSA-N	180.207	1.387	0	50	ADAA	
CC[C@@]1(C(=O)OC)CCCCN1	142721524	BDAPWOWLAJBINL-VIFPVBQESA-N	171.240	1.082	0	50	ADAA	
CSCC1(CN)CC1	213566811	SJDPAPZVSKBQEN-UHFFFAOYSA-N	131.244	1.088	0	50	ADAA	
Nc1nccc(C=O)c1C(F)(F)F	238698589	ABODCCSGFCPKHR-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
N[C@@H]1CCO[C@H](c2cccs2)C1	240465884	GBCJWEOHNRHUAJ-SFYZADRCSA-N	183.276	1.927	0	50	ADAA	
FC[C@@H]1CNC[C@H]1C(F)(F)F	261507297	HFFAZDBBGVSQQA-RFZPGFLSSA-N	171.137	1.354	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@H]1N1CCOCC1	725358661	AQMDKJRQTUDKKT-MWLCHTKSSA-N	197.278	1.076	0	50	ADAA	
CCC[C@H](N)[C@]1(O)CCOC1(C)C	958528442	SDPWBAZMIYQAGO-WCBMZHEXSA-N	187.283	1.044	0	50	ADAA	
C1COC2(CCN1)CCSCC2	1772716053	LUGFMHYHVKNPCC-UHFFFAOYSA-N	187.308	1.262	0	50	ADAA	
Cc1nc(C)c(CO)s1	158617	BRQKYVQSAUQHNC-UHFFFAOYSA-N	143.211	1.252	0	50	ADAA	in-vitro
O=C(O)c1cccc(S)c1	396166	RSFDFESMVAIVKO-UHFFFAOYSA-N	154.190	1.674	0	50	ADAA	in-vitro
COC(=O)CC[C@H]1CCCCC1=O	398018	NYUXNQYPEPSSAT-MRVPVSSYSA-N	184.235	1.699	0	50	ADAA	
Nc1nnc(-c2ccc(O)cc2)s1	530971	ZLHDTOUWXDZDGO-UHFFFAOYSA-N	193.231	1.493	0	50	ADAA	in-vitro
C=COCC	1586657	FJKIXWOMBXYWOQ-UHFFFAOYSA-N	72.107	1.166	0	50	ADAA	in-vitro,metabolite
NC(=O)CCSCc1ccccc1	2165158	WYVJTDIEVQFEPF-UHFFFAOYSA-N	195.287	1.795	0	50	ADAA	
O=CC(=O)c1ccc(F)cc1F	2524869	AZBQYELTMQNVST-UHFFFAOYSA-N	170.114	1.346	0	50	ADAA	in-vitro
CCn1cc(-c2csc(N)n2)cn1	2537774	GKUFAKWQJHBPFH-UHFFFAOYSA-N	194.263	1.609	0	50	ADAA	in-vitro
CCCCNC(=O)[C@H]1CCCC1=O	3075357	BYAAQKZIHBYGOW-QMMMGPOBSA-N	183.251	1.272	0	50	ADAA	
C[C@@H]1CC[C@@H](C)[C@H](O)C1	4743565	RUADGOLRFXTMCY-BWZBUEFSSA-N	128.215	1.803	0	50	ADAA	in-vitro
CCSc1nnc(S)s1	5550023	JLJYQXMUUKOBBO-UHFFFAOYSA-N	178.307	1.939	0	50	ADAA	in-vitro
CN1Cc2ccc(N)cc2C1	11731031	QAJAXOPOSLBUDC-UHFFFAOYSA-N	148.209	1.214	0	50	ADAA	in-vitro
NC[C@H]1CCN(c2ccccc2)C1	11891480	YOYVLKMGXMXKMP-SNVBAGLBSA-N	176.263	1.472	0	50	ADAA	in-vitro
Cc1cc(NC(=O)[C@@H]2C[C@@H]2C)no1	13744247	XJIHKKYCIKYASW-CAHLUQPWSA-N	180.207	1.578	0	50	ADAA	
O=C(O)/C=C/c1cc(CO)cs1	19088888	STCGIEGJYVFIQZ-OWOJBTEDSA-N	184.216	1.338	0	50	ADAA	in-vitro
NCc1cccc(N2CCCCC2)n1	20230789	AMSLKMQNMJEDRH-UHFFFAOYSA-N	191.278	1.531	0	50	ADAA	in-vitro
N[C@H]1CSCc2ccccc21	30678339	KXDJNGZVNLZVDB-VIFPVBQESA-N	165.261	1.933	0	50	ADAA	in-vitro
COc1cccc2c1C[C@H](N)CS2	34275094	VORYRUKJTFFASM-ZETCQYMHSA-N	195.287	1.671	0	50	ADAA	in-vitro
NC(=O)CCSc1ccccc1F	37388360	WQRNNPWGEKSBTE-UHFFFAOYSA-N	199.250	1.793	0	50	ADAA	in-vitro
Cc1nccnc1Br	38339245	NDBBGCAETKIKIC-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
Clc1ccccc1[C@H]1CNCCN1	38541317	JBRNEAZTLHDKBX-SNVBAGLBSA-N	196.681	1.574	0	50	ADAA	in-vitro
c1ccc(-c2ncc3c(n2)CNC3)cc1	38579745	SWWCXJBPXRJTLR-UHFFFAOYSA-N	197.241	1.747	0	50	ADAA	in-vitro
c1cc(CN2CCSCC2)ccn1	71928322	MWBSEGPRCSSWBR-UHFFFAOYSA-N	194.303	1.630	0	50	ADAA	
Nc1c(C(=O)O)ccc(F)c1Cl	139922064	XIGNGQVEUDVFSB-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
CC(C)(C)Oc1cnccc1CN	162464084	SYXLDTFPGQFDRX-UHFFFAOYSA-N	180.251	1.718	0	50	ADAA	
C[C@H](CC(N)=O)c1ccc(N)cc1	166911982	ZMSLSAHYZXDIEF-SSDOTTSWSA-N	178.235	1.248	0	50	ADAA	
COC(=O)C(F)(F)[Si](C)(C)C	169806464	VPZLQLUPQNABCB-UHFFFAOYSA-N	182.242	1.672	0	50	ADAA	in-vitro
O[C@H](C[C@@H]1CCCCN1)C(F)(F)F	221446948	USOQJQHIUVDDDC-NKWVEPMBSA-N	197.200	1.442	0	50	ADAA	
COC(=O)CC1CC(F)(F)C1	223021449	NPKKJVGBLQLQQF-UHFFFAOYSA-N	164.151	1.595	0	50	ADAA	in-vitro
OC[C@H]1C[C@H]2[C@@H]3C[C@H](C[C@H]3O)[C@H]2C1	247957671	OLTXWMMREJPHOR-FKUYFSDWSA-N	182.263	1.022	0	50	ADAA	
Sc1ncc(C2CCOCC2)[nH]1	259154966	SZQLAZJBHNMVLR-UHFFFAOYSA-N	184.264	1.592	0	50	ADAA	
CCOC(=O)c1nc(C=O)cs1	259841331	PSGICZLOVQODMF-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	
CN(CC1CC1)C(=O)c1cocn1	394388691	ZDTHKISVHSPRID-UHFFFAOYSA-N	180.207	1.157	0	50	ADAA	
C[C@H]1OC2(C(=O)O)CCC1CC2	1857783099	PMRWDDNDAWLBNW-SXJRXYEXSA-N	170.208	1.419	0	50	ADAA	
c1ccc(N2CCNC3(CC3)C2)cc1	1875308476	HYFMVWDGJNYSCW-UHFFFAOYSA-N	188.274	1.629	0	50	ADAA	
Cc1n[nH]c(C)c1Br	35824	RISOHYOEPYWKOB-UHFFFAOYSA-N	175.029	1.789	0	50	ADAA	in-vitro
Cc1ccc(NC(N)=O)cc1	160899	DMSHKWHLXNDUST-UHFFFAOYSA-N	150.181	1.486	0	50	ADAA	in-vitro
Cc1ccc(CNC[C@@H](C)O)s1	360078	JLVFMHMDKADIAM-SSDOTTSWSA-N	185.292	1.527	0	50	ADAA	in-vitro
Cc1cccc(C)c1N	900692	UFFBMTHBGFGIHF-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	world
COc1ccc(COC=O)cc1	1687335	XPDORSROGAZEGY-UHFFFAOYSA-N	166.176	1.368	0	50	ADAA	endogenous,in-man
CC(CCC(=O)O)CCC(=O)O	1691695	QPNPRTVIMXYXIQ-UHFFFAOYSA-N	174.196	1.352	0	50	ADAA	
CCCCNCCCCO	2037742	OPUJAKVDYGQVHP-UHFFFAOYSA-N	145.246	1.149	0	50	ADAA	in-vitro
C[C@@H](N)c1cccc(N)c1	2540030	MBWYRMCXWROJMP-ZCFIWIBFSA-N	136.198	1.289	0	50	ADAA	
CCCCn1cccn1	5832565	FMPJPCHSXGNEMD-UHFFFAOYSA-N	124.187	1.683	0	50	ADAA	in-vitro
Cc1cc(C)cc(NC(N)=S)c1	8687477	XOAYHDJRYDSPJZ-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
CCC[C@@H](C)NCC	19091323	MVAOLFCQWQECDS-SSDOTTSWSA-N	115.220	1.785	0	50	ADAA	in-vitro
O=C(O)c1cccnc1NC1CC1	19769990	QVDNJGOBMXAPSJ-UHFFFAOYSA-N	178.191	1.354	0	50	ADAA	in-vitro
CNCC(C)(C)C	21953085	UQGXHNDRCRTZAC-UHFFFAOYSA-N	101.193	1.252	0	50	ADAA	in-vitro
CCc1cc(N)ccn1	34478441	AKZCAQJRKXGRMH-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
COc1nnc(Cl)cc1C	38220342	PIFMVHDPLKHDRE-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	
NC[C@H]1CCCN(Cc2ccco2)C1	38534332	NRNLTSHXEJITJL-SNVBAGLBSA-N	194.278	1.450	0	50	ADAA	in-vitro
CC1CCC(CN)(N(C)C)CC1	38960055	BJLJEBKJWXMKNP-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	in-vitro
Cc1ccc2c(N)[nH]nc2c1	71864290	HWDZUCCQXHQYHS-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
O=C(O)c1cnn2cc(F)ccc12	84312764	LAFWAUGVIAONPN-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	
N[C@@H]1COc2cccc(Cl)c21	91691794	JQGZTFSBYXGAEC-ZCFIWIBFSA-N	169.611	1.732	0	50	ADAA	in-vitro
Oc1ccc2nc(Cl)nc(O)c2c1	162767869	VFLRMJSHSQGSFS-UHFFFAOYSA-N	196.593	1.694	0	50	ADAA	
COc1cc(C(C)=O)c(F)cn1	238334074	JNTMAMXPICQOSW-UHFFFAOYSA-N	169.155	1.432	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H](C(F)F)C1	953062040	XRSUGPIWOGKMJP-JPYJGEKTSA-N	150.124	1.362	0	50	ADAA	
O=C(O)c1cn2cc(Cl)cc2cn1	1083812845	GLEKTBOZIJYRMK-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
N[C@H]1CCc2ccc(F)cc21	20209	KZXWOWJBKSZXAL-VIFPVBQESA-N	151.184	1.772	0	50	ADAA	in-vitro
CCC[C@H]1OC(=O)[C@H](C)O1	394239	MXCIUVDKEKOBPA-NTSWFWBYSA-N	144.170	1.075	0	50	ADAA	
COc1c(N)cccc1F	403404	RCYMPYMITUEHOJ-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	
CCCCCOC(C)=O	1586314	PGMYKACGEOXYJE-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
Cc1ccc(N2CCNCC2)c(C)c1	2004512	RUIMBVCRNZHCRQ-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	
Nc1ccccc1C(=O)NC1CC1	2505827	YGCVNEQVUUMKJL-UHFFFAOYSA-N	176.219	1.161	0	50	ADAA	in-vitro
COc1cccc(CNC(N)=S)c1	2528137	ILWUGLNFERKSOU-UHFFFAOYSA-N	196.275	1.028	0	50	ADAA	in-vitro
Cc1ccc2[nH]cnc2n1	4243239	IANINCNCSTYFSO-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
O[C@@H]1CCCc2ccccc2C1	4530501	OBSUHLMQAWNOPN-LLVKDONJSA-N	162.232	1.926	0	50	ADAA	
CCCNC(=O)Nc1cc(C)ccn1	6714277	HQJZUDMFEZZHGY-UHFFFAOYSA-N	193.250	1.922	0	50	ADAA	
COc1cc(N)c(F)cc1F	8729943	GTDAGSPNFKGGKU-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
Nc1[nH]ncc1-c1cccc(F)c1	9238294	AONYBEHEKIRSMN-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
Cn1c(CN)nc2cc(Cl)ccc21	11568669	SPLIVFYNGMDOBZ-UHFFFAOYSA-N	195.653	1.685	0	50	ADAA	
Cn1ccc2c(CN)cccc21	12370309	WWWDKISXGAVFEQ-UHFFFAOYSA-N	160.220	1.637	0	50	ADAA	in-vitro
c1cc([C@H]2CCNC2)ccn1	12955029	HWJSDKNFWQDVIG-VIFPVBQESA-N	148.209	1.159	0	50	ADAA	in-vitro
COCCn1c(C)cc(C(=O)O)c1C	22221749	FWVAXENAXYFLMB-UHFFFAOYSA-N	197.234	1.450	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]nc2c1CCC2	26545502	NDGAORNQTOHHSU-UHFFFAOYSA-N	180.207	1.075	0	50	ADAA	
Cc1nc(-c2cccc(O)c2)no1	32627230	DDCBVFRRESFKMF-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	in-vitro
Cc1nc(Cl)c2c(C)noc2n1	49455455	CUFAYYSEUAURDV-UHFFFAOYSA-N	183.598	1.888	0	50	ADAA	in-vitro
O=C1NCc2cc(Cl)ccc21	49582168	PSKBCTAXSVTOTA-UHFFFAOYSA-N	167.595	1.583	0	50	ADAA	in-vitro
Clc1cc(N2CCOCC2)ccn1	65337523	LKPBISFDAYGQHF-UHFFFAOYSA-N	198.653	1.572	0	50	ADAA	in-vitro
CC(C)OC1CCC(=O)CC1	77032141	QVHMVEHDBXFYCA-UHFFFAOYSA-N	156.225	1.923	0	50	ADAA	
O=C1CCc2cc(O)cc(F)c21	86033108	LUICGIHUMFRMFI-UHFFFAOYSA-N	166.151	1.660	0	50	ADAA	
Nc1cc(C2CC(F)(F)C2)n[nH]1	95630162	PKDVKFLSPHLDGJ-UHFFFAOYSA-N	173.166	1.505	0	50	ADAA	in-vitro
C[C@@H]1C[C@@]2(C)C[C@@H](C(=O)O2)[C@H]1C(=O)O	102972406	BTIKJPRUQUGBSU-JQCUSGDOSA-N	198.218	1.049	0	50	ADAA	
COc1ncc(C)c(N)c1C	143448840	RCEFOZRLNGQRLT-UHFFFAOYSA-N	152.197	1.289	0	50	ADAA	
CC(=O)CC1(C(=O)O)CCCC1	147159804	KAVKGFIISOSUHK-UHFFFAOYSA-N	170.208	1.611	0	50	ADAA	
Cn1c([C@@H](O)CO)cc2ccccc21	169795037	VKHQLRDOGUFHAG-NSHDSACASA-N	191.230	1.204	0	50	ADAA	
C[C@@H]1CNCCC[C@]1(O)C(F)(F)F	248095673	XYNRXHIKRBEAIV-RNFRBKRXSA-N	197.200	1.299	0	50	ADAA	
COc1ccc(O[C@H]2C[C@H](N)C2)cc1	250591792	ZBMHFACAWPTFMW-JLIMDTESSA-N	193.246	1.564	0	50	ADAA	
CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1	252585388	IFYATEIGOYKKKS-KYZUINATSA-N	199.250	1.014	0	50	ADAA	in-vitro
CC(=O)c1ccc(/C=C/C(=O)O)o1	31989	HPGYWVBLRIJUIB-HWKANZROSA-N	180.159	1.580	0	50	ADAA	
Cc1c(CCN)c2ccccc2n1C	129265	KBEZJUQXXJDBDZ-UHFFFAOYSA-N	188.274	1.988	0	50	ADAA	in-vitro
CC(=O)OC[C@@H]1CCCCO1	393961	PQIWIDSTJDBALT-QMMMGPOBSA-N	158.197	1.119	0	50	ADAA	
N[C@@H]1C[C@@H]1c1ccccc1	1639567	AELCINSCMGFISI-RKDXNWHRSA-N	133.194	1.501	0	50	ADAA	fda
COC(=O)N1CCCCC1	1661116	YKFLJYAKACCWMH-UHFFFAOYSA-N	143.186	1.239	0	50	ADAA	in-vitro
CC1CCC(O)CC1	1672810	MQWCXKGKQLNYQG-UHFFFAOYSA-N	114.188	1.557	0	50	ADAA	
CCOC(=O)C=C1CCN(C)CC1	1710600	VCFGXLWRLVJHKK-UHFFFAOYSA-N	183.251	1.202	0	50	ADAA	in-vitro
O=CNCCc1c[nH]c2ccccc12	2023255	JQWVVJKFXINLNV-UHFFFAOYSA-N	188.230	1.456	0	50	ADAA	biogenic
C[C@H]1CCC[C@H](C)C1N	2572539	KSGAAWJLYHYMLT-BQBZGAKWSA-N	127.231	1.770	0	50	ADAA	in-vitro
NCc1nc2c(s1)CCCC2	3709661	MVXOUEFCXDHEAR-UHFFFAOYSA-N	168.265	1.481	0	50	ADAA	in-vitro
c1csc([C@@H]2CCCCN2)n1	3734754	ILFOGJAUBNLBDZ-ZETCQYMHSA-N	168.265	1.958	0	50	ADAA	in-vitro
Cc1[nH]c(C=O)c(C)c1C(=O)O	3880861	YCIHQDVIAISDPS-UHFFFAOYSA-N	167.164	1.142	0	50	ADAA	in-vitro
O=C(O)c1cc(-c2ccccc2)[nH]n1	3888534	QBPUOAJBMXXBNU-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)C1CCCCC1	6661958	XGRSAFKZAGGXJV-MRVPVSSYSA-N	171.240	1.369	0	50	ADAA	in-vitro
Oc1ccc(C2=CCNCC2)cc1	7786505	KNEGDCIGZXOTBG-UHFFFAOYSA-N	175.231	1.769	0	50	ADAA	in-vitro
COc1ccccc1OC[C@H](C)N	11849674	SQKVVYGOXLSEKL-QMMMGPOBSA-N	181.235	1.421	0	50	ADAA	in-vitro
OCCCc1cccnc1	15884434	ZUGAIMFLQLPTKB-UHFFFAOYSA-N	137.182	1.007	0	50	ADAA	
Nc1ccnn1C[C@H]1CC=CCC1	19090072	LADCMDDDHRHNGR-VIFPVBQESA-N	177.251	1.822	0	50	ADAA	in-vitro
CCC[C@H]1C=CCN1	19093041	AOTYBMVEFSQQPM-ZETCQYMHSA-N	111.188	1.315	0	50	ADAA	in-vitro
N[C@H]1C[C@@H]1c1ccc(F)cc1	32005669	GTYFDGYGRFJTKJ-BDAKNGLRSA-N	151.184	1.640	0	50	ADAA	in-vitro
O[C@@H](c1cccnc1)C(F)(F)F	34408293	LHXKPHQPUHHFQW-LURJTMIESA-N	177.125	1.677	0	50	ADAA	in-vitro
OCc1cc2ccoc2cn1	39050332	UUKNFBHTKFKPEH-UHFFFAOYSA-N	149.149	1.320	0	50	ADAA	
Nc1cc(Cl)ncc1Cl	39089008	HBJPCBYDFZOSOT-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	
c1ccc2c(c1)CCN1CCNC[C@H]21	39115342	SCVCXWHEHAKJCG-GFCCVEGCSA-N	188.274	1.189	0	50	ADAA	in-man
CCOC(=O)c1ncsc1C	39204409	SNOLCJGSEPTCMD-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
c1[nH]cc2c1OCCCO2	43681900	AURPDCSZNCSKNM-UHFFFAOYSA-N	139.154	1.176	0	50	ADAA	
COC(=O)N1[C@H]2CC(C)=C(C)C[C@H]21	45069492	MGHCCHGQLPTZHM-SLHIUPAKSA-N	181.235	1.936	0	50	ADAA	
C[C@H]1Oc2ccc(F)cc2NC1=O	58235314	YXPWKASGRAGXCE-RXMQYKEDSA-N	181.166	1.545	0	50	ADAA	
CC(=O)c1nccnc1Cl	66055024	LMFLUWCATJHPFJ-UHFFFAOYSA-N	156.572	1.333	0	50	ADAA	in-vitro
CN(C)C(=S)c1ccncc1	71773361	LEBCQJONSADYHM-UHFFFAOYSA-N	166.249	1.319	0	50	ADAA	
COC(=O)c1ccc(C=O)cc1Cl	98180735	UTMVVAXABVYJEA-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	in-vitro
O=c1/c(=N/O)c2cccc3cccc1c32	100039133	CALLKFAYYAULSN-ACCUITESSA-N	197.193	1.519	0	50	ADAA	
CC1=C[C@H](C)[C@H](C(=O)O)[C@@H](C(=O)O)C1	104995976	ZSVDBGWHEBFPNB-FXQIFTODSA-N	198.218	1.374	0	50	ADAA	
c1ccc(N2C[C@H]3C[C@H]2CN3)cc1	140261603	GWYXZPLBADDTQS-KOLCDFICSA-N	174.247	1.237	0	50	ADAA	
C[Si](C)(C)N1CCOC1=O	169747105	AUKCYOUETBBMFV-UHFFFAOYSA-N	159.261	1.274	0	50	ADAA	in-vitro
CC(C)n1cc([C@@H]2OCC[C@H]2N)cn1	232867653	UEQYVPMKGQPTFU-ZJUUUORDSA-N	195.266	1.253	0	50	ADAA	
CCCNc1ncc(O)cn1	261494311	USMCCQYAHOQNQT-UHFFFAOYSA-N	153.185	1.004	0	50	ADAA	
Cc1noc(C)c1-c1cn[nH]c1	307463756	GRFFBNUIKDVMRE-UHFFFAOYSA-N	163.180	1.682	0	50	ADAA	
C[C@@H](N)[C@@H](O)c1ccccc1	1930	DLNKOYKMWOXYQA-VXNVDRBHSA-N	151.209	1.067	0	50	ADAA	biogenic,world
COc1ccc2[nH]cc(CCN)c2c1	57163	JTEJPPKMYBDEMY-UHFFFAOYSA-N	190.246	1.678	0	50	ADAA	endogenous,investigational
COc1ccccc1CON	167860	OOJGDPODQAPHLV-UHFFFAOYSA-N	153.181	1.086	0	50	ADAA	in-vitro
COc1cc(O)cc(OC)c1	388212	XQDNFAMOIPNVES-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	biogenic,in-man
CCC[C@@H](CCO)SC	409332	JSASXSHMJYRPCM-ZETCQYMHSA-N	148.271	1.901	0	50	ADAA	endogenous,in-man
O=C(O)/C=C/CCCCCCCO	1562127	QHBZHVUGQROELI-SOFGYWHQSA-N	186.251	1.960	0	50	ADAA	endogenous,in-vitro
CCOP(=O)(NC)OCC	1661239	SQWJXFWCAVVZGI-UHFFFAOYSA-N	167.145	1.387	0	50	ADAA	
C/C=C/S(=O)(=O)c1ccccc1	1722039	BWSNBXGFQGTUOK-KRXBUXKQSA-N	182.244	1.994	0	50	ADAA	
CC(C)C(=O)[C@@H](O)C(C)C	1848626	SMYRRYXXNJLYLY-ZETCQYMHSA-N	144.214	1.228	0	50	ADAA	
Nc1c(O)cc(F)cc1F	2243350	XSPAAWOCEBWDOM-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
Cc1ccc2[nH]c(=O)c(C=O)cc2c1	3865124	ULNTVPBXVATJMS-UHFFFAOYSA-N	187.198	1.649	0	50	ADAA	in-vitro
O=c1[nH]cccc1Cl	8698090	XTYNIPUFKBBALX-UHFFFAOYSA-N	129.546	1.028	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC1(CO)CC1	14986149	HFMAZNJKNNRONT-UHFFFAOYSA-N	187.239	1.036	0	50	ADAA	in-vitro
CC(C)S(=O)(=O)c1cccc(N)c1	19789027	UNOAJKVKTDUTAI-UHFFFAOYSA-N	199.275	1.451	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CCC(=O)O)cc1	20217167	AAOIWGGBQGXIGE-JTQLQIEISA-N	193.246	1.860	0	50	ADAA	
O=C(O)Cc1c[nH]c2ncccc12	21304036	NQHGQOVKJGGLKE-UHFFFAOYSA-N	176.175	1.190	0	50	ADAA	in-vitro
Nc1cc(Cl)nc2[nH]ccc12	30678167	IKFOABTXBHOTPL-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
COCn1cc(Br)cn1	62701654	SGSQVBBVTHMGBT-UHFFFAOYSA-N	191.028	1.250	0	50	ADAA	
CCc1ccc(Cl)nn1	66055147	LAOHYGKZUOWKBO-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	in-vitro
CCC1(C(N)=O)CCCCC1	71774076	ZOJNANYILVFQBD-UHFFFAOYSA-N	155.241	1.832	0	50	ADAA	
CC(C)[C@]12C[C@@H](O)C[C@H]1C2	71786843	MUYYFVIMKFKTLK-CIUDSAMLSA-N	140.226	1.803	0	50	ADAA	
O=C(C1CCNCC1)C(F)(F)F	71790083	UZBHVBDVSKGEHA-UHFFFAOYSA-N	181.157	1.117	0	50	ADAA	in-vitro
CNc1cc(C(=O)OC)ccc1N	82049860	VWGIBJGZLCERFV-UHFFFAOYSA-N	180.207	1.097	0	50	ADAA	in-vitro
O=Cc1ccc(C(=O)O)c(Cl)c1	104458795	SDXPWBZAOHPYIS-UHFFFAOYSA-N	184.578	1.851	0	50	ADAA	
N[C@H]1CCc2ccc(F)c(F)c21	115344501	DAURVHMJENUGCM-ZETCQYMHSA-N	169.174	1.911	0	50	ADAA	
Oc1ncc2cc(F)ccc2n1	148853344	HPYRGTHYPJKOJX-UHFFFAOYSA-N	164.139	1.475	0	50	ADAA	
CO[C@@]1(C)OC(=O)c2ccccc21	238388828	XMFFLDGJAGGWEU-JTQLQIEISA-N	178.187	1.676	0	50	ADAA	in-vitro
C[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21	253054652	YEZCKLBQWBGJHB-NGJRWZKOSA-N	126.199	1.413	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@@H](F)[C@H](O)C1	306599522	RMNXUUXPCOSIOS-BWZBUEFSSA-N	190.214	1.049	0	50	ADAA	
C[C@H]1CCCC[C@@H]1C(=O)CN	575559736	XJXYQVOYLQZSSY-YUMQZZPRSA-N	155.241	1.341	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@H](OC)C12CCC2	712917265	WVQPKXYSOTXUCG-DTWKUNHWSA-N	195.262	1.246	0	50	ADAA	
C[C@@H]1CCCCN1C1CC(C(=O)O)C1	725377761	YMFUGTITVBAUCP-XNWIYYODSA-N	197.278	1.724	0	50	ADAA	
Clc1ccc(-n2ccnc2)nn1	64998	VAJLJRMHTTUOFQ-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
Nc1ccc(Cl)nc1	331618	QAJYCQZQLVENRZ-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	
COC(=O)c1cc(OC)cc(OC)c1	388430	YXUIOVUOFQKWDM-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	in-vitro
CN(C)C(=O)Oc1ccccc1	393951	MYOHNZJKOAODMX-UHFFFAOYSA-N	165.192	1.747	0	50	ADAA	in-vitro
CCNCCCCCCNCC	1655627	LDQWVRMGQLAWMN-UHFFFAOYSA-N	172.316	1.766	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1cccc(O)c1	1750533	DOPAESGJVMAJIC-VOTSOKGWSA-N	192.214	1.969	0	50	ADAA	
CCC(=O)Cc1ccc2c(c1)OCO2	2576943	SWKXHWCUDGJLNA-UHFFFAOYSA-N	192.214	1.937	0	50	ADAA	in-vitro
COc1ccc(CCC(=O)O)cc1O	3847173	ZVIJTQFTLXXGJA-UHFFFAOYSA-N	196.202	1.418	0	50	ADAA	biogenic,in-vitro
c1ccc2c(c1)Cc1c[nH]nc1-2	6424096	DGYDIEIMGSEYDK-UHFFFAOYSA-N	156.188	1.981	0	50	ADAA	
Nc1c(C(=O)O)cnc2ccccc12	14982158	UEFKMJWKPVAVND-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
O=C1OC[C@@H]2C[C@]12c1ccccc1	22011754	WZGFIZUMKYUMRN-GXSJLCMTSA-N	174.199	1.501	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(C=O)cc1	22112753	RXRYFFTVFMQTKA-UHFFFAOYSA-N	177.203	1.201	0	50	ADAA	
Cc1ccc(C(=O)O)[nH]1	26506991	UFYABCWJPZTWHA-UHFFFAOYSA-N	125.127	1.021	0	50	ADAA	in-vitro
Cn1nc(N)c2c(F)cccc21	30678019	QKOXHOSIONDOLA-UHFFFAOYSA-N	165.171	1.295	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)COC1=O	32302769	BNTVLKCRDTXUOL-RITPCOANSA-N	128.171	1.206	0	50	ADAA	
C1CC[C@H](CN2CCCC2)NC1	32445493	GJJCBYJAVZCDCB-SNVBAGLBSA-N	168.284	1.224	0	50	ADAA	in-vitro
CCc1cccc(N)c1C(=O)O	34164103	XZZRBIJOVBNMIT-UHFFFAOYSA-N	165.192	1.529	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(C(=O)O)cc1	35347407	DDPZUPPIADDZFM-UHFFFAOYSA-N	193.202	1.135	0	50	ADAA	
CC1(c2cc[nH]n2)CCNCC1	66323464	XSLWRDDYANKOTD-UHFFFAOYSA-N	165.240	1.051	0	50	ADAA	
CN(C)c1ccc2c(c1)CCNC2=O	116163036	YMVYDDCPVLLCNR-UHFFFAOYSA-N	190.246	1.039	0	50	ADAA	
C[C@H](O)C1[C@H]2CCC[C@H]12	125756334	YEZCKLBQWBGJHB-ACZMJKKPSA-N	126.199	1.413	0	50	ADAA	
C=CC(=O)N[C@@H]1CCCSC1	135386063	KZPJXJLUYBEAFG-SSDOTTSWSA-N	171.265	1.184	0	50	ADAA	
N#Cc1cc(F)cc(C#N)c1F	137191747	MWGSTFSKJGWSGR-UHFFFAOYSA-N	164.114	1.708	0	50	ADAA	
COC(=O)CCc1cnc(C)o1	148696567	PDAUOXQJZWNGPJ-UHFFFAOYSA-N	169.180	1.089	0	50	ADAA	
O[C@]12CC[C@@H]3C[C@@H](C[C@H]31)C2	229980445	VCEPCSVFFOPLEK-KDXUFGMBSA-N	138.210	1.557	0	50	ADAA	
O[C@H]1[C@H]2CC[C@H]1[C@H](N1CCCC1)CC2	252585836	LKOQOTHHSPGEKE-YFKTTZPYSA-N	195.306	1.632	0	50	ADAA	
C[C@H]1CCC(=O)C[C@@H]1N1CCCC1=O	725362387	UAPDHYKNQPFDIL-WPRPVWTQSA-N	195.262	1.367	0	50	ADAA	
COc1ccc2c(CCN)c[nH]c2c1	77360	VOCGEKMEZOPDFP-UHFFFAOYSA-N	190.246	1.678	0	50	ADAA	biogenic,in-vitro
c1cncc(C2=NCCC2)c1	159590	DPNGWXJMIILTBS-UHFFFAOYSA-N	146.193	1.665	0	50	ADAA	endogenous,in-man
CC(=O)C[C@@H]1[C@H](CC(=O)O)C1(C)C	248494	HNYVTLBCQRGBRV-SFYZADRCSA-N	184.235	1.712	0	50	ADAA	biogenic
CC(=O)N(C)c1ccccc1C(=O)O	294875	VCOQVAJFXPHUAM-UHFFFAOYSA-N	193.202	1.368	0	50	ADAA	in-vitro
OCc1cnn(-c2ccccc2)c1	340724	UCPVQFRIXFGLOJ-UHFFFAOYSA-N	174.203	1.365	0	50	ADAA	in-vitro
OC1(c2ccc(F)cc2)CCNCC1	347517	QXWRXWPNHLIZBV-UHFFFAOYSA-N	195.237	1.397	0	50	ADAA	in-vitro
CC(=O)N1CCC[C@@H](C)C1	389643	XKFPNHDGLSYZRC-SSDOTTSWSA-N	141.214	1.265	0	50	ADAA	in-vivo
COC(=O)[C@@H]1CCCC[C@H]1C(=O)O	401955	BOVPVRGRPPYECC-RNFRBKRXSA-N	186.207	1.050	0	50	ADAA	in-vitro
CCOP(=O)(CC(C)=O)OCC	1600931	RSAFKRSMGOSHRK-UHFFFAOYSA-N	194.167	1.842	0	50	ADAA	
Cc1ncc(O)c(N2CCCCC2)n1	2529367	LCXLBGNWDVOVOU-UHFFFAOYSA-N	193.250	1.481	0	50	ADAA	
CCCCC(=N)N	2547515	LPXCHPSTROLSJX-UHFFFAOYSA-N	100.165	1.113	0	50	ADAA	in-vitro
Cc1cc2c(cc1N)OCCO2	4451603	ARAHLXHMPGGAEQ-UHFFFAOYSA-N	165.192	1.348	0	50	ADAA	in-vitro
NC[C@H](O)c1ccccc1Cl	6095452	HICFIEHMABUVLC-QMMMGPOBSA-N	171.627	1.332	0	50	ADAA	in-vitro
CCNC(=O)c1cccc(N)c1C	8703631	OEVFAXWZLAMAOR-UHFFFAOYSA-N	178.235	1.327	0	50	ADAA	in-vitro
COC(=O)CCCCCCN	20362930	AZRQWZVPEAHOOA-UHFFFAOYSA-N	159.229	1.069	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@]1(F)c1ccccc1	21989316	ULOVTWLQHAOUKT-SCZZXKLOSA-N	180.178	1.956	0	50	ADAA	in-vitro
CCN(N=O)C(C)(C)C	27876191	AEMBWNDIEFEPTH-UHFFFAOYSA-N	130.191	1.788	0	50	ADAA	in-vitro
O=c1cc[nH]c(-c2cc(O)ccn2)c1	36438320	JHDFNETXVFHWEE-UHFFFAOYSA-N	188.186	1.143	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H]1CO	39243557	YZDHUYYBHHBWMD-NKWVEPMBSA-N	114.188	1.415	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)CN1CCCC1	40571964	ZTPCGCDBGYYBLR-SECBINFHSA-N	185.267	1.281	0	50	ADAA	
OCC1(C(F)(F)F)CC1	57218871	YYWSKSKIJXVNTH-UHFFFAOYSA-N	140.104	1.321	0	50	ADAA	in-vitro
CC[C@H](Cc1ccccc1)C(N)=O	71774079	CQJLRERRATXQIE-SNVBAGLBSA-N	177.247	1.741	0	50	ADAA	
O=S1(=O)C[C@]23C=C[C@@]2(CC=CC3)C1	101036876	WKDVQIRWPOFCOB-UWVGGRQHSA-N	196.271	1.307	0	50	ADAA	
Nc1cc([C@@H]2CC2(F)F)n[nH]1	116613999	ZGHOZFSUHRIEBS-VKHMYHEASA-N	159.139	1.115	0	50	ADAA	
Nc1ccc(OC2COC2)c(Cl)c1	162008225	PSTDOICOZICDRC-UHFFFAOYSA-N	199.637	1.700	0	50	ADAA	
COC(=O)/C=C(\N)C(C)(C)C	163573709	LPZVLKZBIQYEHR-WAYWQWQTSA-N	157.213	1.048	0	50	ADAA	
CC(=O)[C@H]1COc2cc(O)ccc2C1	202922941	UMKUBGHGJJDPTD-SECBINFHSA-N	192.214	1.532	0	50	ADAA	
O=Cc1nc(C(F)(F)F)ccc1O	238713434	UOXVIYIDCPTIMW-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
CC1(C)NCCCC1(F)F	259214171	JPAMGHUYVGWSSD-UHFFFAOYSA-N	149.184	1.784	0	50	ADAA	
COC(=O)C[C@@H]1CCC(C)(C)CN1	1772717226	IENFKHJUWUJSME-QMMMGPOBSA-N	185.267	1.328	0	50	ADAA	
COc1ccc(C=O)cc1OC	155456	WJUFSDZVCOTFON-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	endogenous,in-man
CCC[C@@](O)(C(N)=O)c1ccccc1	211008	MTTTVCAELXLXCX-NSHDSACASA-N	193.246	1.160	0	50	ADAA	
COc1cccc(OC)c1	388167	DPZNOMCNRMUKPS-UHFFFAOYSA-N	138.166	1.704	0	50	ADAA	endogenous,in-man
O=C(O)COCc1ccccc1	396091	GRZHHTYDZVRPIC-UHFFFAOYSA-N	166.176	1.288	0	50	ADAA	in-vitro
Nc1cc(Cl)ccc1O	404323	SWFNPENEBHAHEB-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
O=C(O)CCC(=O)c1ccc(O)cc1	1671967	QKDLXQWEBIYZSS-UHFFFAOYSA-N	194.186	1.440	0	50	ADAA	
CC(=O)COC(=O)c1ccccc1	1687102	JJANSRGIKCRCFG-UHFFFAOYSA-N	178.187	1.432	0	50	ADAA	in-vitro
CC(C)CO[P@](C)(=O)C(N)=O	3175834	XCVYBEDGBAKJNH-NSHDSACASA-N	179.156	1.646	0	50	ADAA	
CC[C@@H]1N=C(OC)[C@@H]1CC	6002330	GQGOECFIOZRSRU-RQJHMYQMSA-N	141.214	1.850	0	50	ADAA	
CCCC[C@H]1CCNC1	6658221	KJQYMASXDMSGQU-QMMMGPOBSA-N	127.231	1.786	0	50	ADAA	in-vitro
CC(C)CCn1nccc1N	8324313	RMKPIZYSPYTOQW-UHFFFAOYSA-N	153.229	1.511	0	50	ADAA	in-vitro
CNCc1ccc2ccn(C)c2c1	12370289	ODIDITAYVOGYIV-UHFFFAOYSA-N	174.247	1.898	0	50	ADAA	
Cn1cc(CCN)c2cc(F)ccc21	14001389	BFAKGPUYPVGGNK-UHFFFAOYSA-N	192.237	1.819	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CN(CCCO)C1	15635671	DMDOZRIHHKQUFD-UWVGGRQHSA-N	171.284	1.347	0	50	ADAA	in-vitro
N=C(N)Sc1cc(O)ccc1O	15779066	OHGQXNRDBZBSIU-UHFFFAOYSA-N	184.220	1.083	0	50	ADAA	
Nc1cc(F)c(C(=O)O)cc1F	19615461	YOXMTBAQSNCVJQ-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
OCCN1CCc2ccccc21	19785888	NFJSDRIZSSIBOG-UHFFFAOYSA-N	163.220	1.041	0	50	ADAA	in-vitro
CCCCNCCNCC(F)(F)F	22579883	SNKIERCAMOHJIB-UHFFFAOYSA-N	198.232	1.528	0	50	ADAA	
C/C=C(\C)CN1CCC[C@H](O)C1	23550018	JRPNTMACYCMZSW-RZCNENHTSA-N	169.268	1.409	0	50	ADAA	
OCC[C@@H]1CC1(F)F	34264317	JQUVNIOCBXWPHL-SCSAIBSYSA-N	122.114	1.024	0	50	ADAA	
COc1cc(F)c(C=O)cc1F	36047157	DCGKDDVUUMOTDH-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CCCC[C@@](CC)(CN)OC	39135542	OFXIBNDAYFJGJV-VIFPVBQESA-N	159.273	1.931	0	50	ADAA	
COCOC/C(C)=C/COC(C)=O	43763390	KXIIWTCRITXQHE-XBXARRHUSA-N	188.223	1.116	0	50	ADAA	
CCn1c(=O)[nH]c2cc(C)ccc21	71773006	WRFYUGMWAOZWGN-UHFFFAOYSA-N	176.219	1.658	0	50	ADAA	
CCc1nn2cc(C(=O)O)nc2s1	75599737	JEXSADKEJFQTLQ-UHFFFAOYSA-N	197.219	1.051	0	50	ADAA	
CCOC(=O)/C=C/C1CC1	83292079	HXBCPBSHJYHXQV-AATRIKPKSA-N	140.182	1.516	0	50	ADAA	in-vitro
N[C@@H]1CCCN(c2ccccn2)C1	95147651	PTJPUGUXHUHAKT-SECBINFHSA-N	177.251	1.009	0	50	ADAA	in-vitro
NC1CCCC(O)CCC1	104557164	GHLYOGUPTIVVGV-UHFFFAOYSA-N	143.230	1.029	0	50	ADAA	
CCOC(=O)[C@@]1(C)CCCC[C@H]1N	123845717	FFMOIXALYYOURC-SCZZXKLOSA-N	185.267	1.457	0	50	ADAA	
N[C@@H]1[C@@H](C(F)(F)F)[C@H]1C(F)(F)F	238856843	XHURJIIQBRIVGW-GJQXYZOGSA-N	193.090	1.684	0	50	ADAA	
N[C@H]1CCOC12CCCC2	258620227	WQUXLLOXLHVXLX-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
N[C@@H]1C2C[C@@H]3C[C@H](C2)CC1(CO)C3	307713846	CTUJIWCJKMUPCM-XJPIPGLHSA-N	181.279	1.132	0	50	ADAA	
CCSCCN(C)Cc1cnc[nH]1	595595014	ALUMNBRXQKUHHO-UHFFFAOYSA-N	199.323	1.595	0	50	ADAA	
COc1cc(Cl)nc2c1cnn2C	1535639578	PXQGKICSAWAILB-UHFFFAOYSA-N	197.625	1.630	0	50	ADAA	
CC(C)CC1(C(=O)N2CCC2)COC1	2325766260	LHIYUNWIIQPLIK-UHFFFAOYSA-N	197.278	1.281	0	50	ADAA	
CC(C)(C)NC(=O)c1ccccc1N	98465	YHBZJCBYHUVKCM-UHFFFAOYSA-N	192.262	1.797	0	50	ADAA	in-vitro
O=C(O)[C@H]1CC=CCC1	160673	VUSWCWPCANWBFG-LURJTMIESA-N	126.155	1.427	0	50	ADAA	in-vitro
c1ccc(CNCc2cccnc2)nc1	333229	RJUVENGJVAGIJY-UHFFFAOYSA-N	199.257	1.766	0	50	ADAA	in-vitro
CN(C)Cc1ccccn1	393881	HRUBXJBPLLZTAN-UHFFFAOYSA-N	136.198	1.143	0	50	ADAA	in-vitro
C[C@@H](O)CCc1ccc(O)cc1	506564	SFUCGABQOMYVJW-MRVPVSSYSA-N	166.220	1.706	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@H]1C=Cc2ccccc21	2043976	KGWYICAEPBCRBL-VIFPVBQESA-N	160.172	1.882	0	50	ADAA	in-vitro
Cc1cc(C)nc(C[C@@H]2CCCN2)c1	3732477	GRLQGKAFBWWTIO-NSHDSACASA-N	190.290	1.993	0	50	ADAA	
CN(C)P(=N)(N(C)C)N(C)C	4976460	GKTNLYAAZKKMTQ-UHFFFAOYSA-N	178.220	1.196	0	50	ADAA	
O=C(O)c1cc(F)ccc1S	5018343	WSOZOINWBSJTER-UHFFFAOYSA-N	172.180	1.813	0	50	ADAA	
Oc1ccc2c(c1)NCCC2	5162079	HJJRGZMJZDSMDB-UHFFFAOYSA-N	149.193	1.750	0	50	ADAA	in-vitro
c1ccc2c(c1)CCCNC2	13516868	SIQBPWRTJNBBER-UHFFFAOYSA-N	147.221	1.722	0	50	ADAA	in-vivo
COC(=O)c1cccc(C(C)=O)c1	16322000	NCNUIUIDKJSGDM-UHFFFAOYSA-N	178.187	1.676	0	50	ADAA	in-vitro
CN(C)[C@H](CN)c1ccccc1	19369368	NFSAPTWLWWYADB-SNVBAGLBSA-N	164.252	1.248	0	50	ADAA	in-vitro
C/C=C(\C)CN(C)CCN(C)C	19642300	ZTGONZTZFISPMO-UXBLZVDNSA-N	170.300	1.446	0	50	ADAA	
Cc1ccccc1[C@H](CN)N(C)C	19795962	UIIGCYIMWMFPTM-NSHDSACASA-N	178.279	1.556	0	50	ADAA	in-vitro
CC[C@H](N)c1ccc(O)cc1	21953213	WTQZYHPAVNTISM-VIFPVBQESA-N	151.209	1.802	0	50	ADAA	in-vitro
FC(F)(F)c1nnc2cnccn12	21987114	HHRYGAGDPASJQP-UHFFFAOYSA-N	188.112	1.143	0	50	ADAA	in-vitro
COc1ccc(NN)cc1F	37290593	XIQYMYMQKMEVOZ-UHFFFAOYSA-N	156.160	1.120	0	50	ADAA	in-vitro
Cc1cc(C)c(C)[n+]([O-])c1	38948665	YSBDSWBSEXCSSE-UHFFFAOYSA-N	137.182	1.245	0	50	ADAA	in-vitro
COc1cc(OC)c2cc[nH]c2n1	44712600	OZUAMTNBIWPYTL-UHFFFAOYSA-N	178.191	1.580	0	50	ADAA	in-vitro
Cc1cc(CN)cnc1Cl	66322825	LOVAISLEGWJHKF-UHFFFAOYSA-N	156.616	1.502	0	50	ADAA	in-vitro
NC(=O)c1ccc(C(=O)O)cc1Cl	222540921	CMYVEAUBHIOGOA-UHFFFAOYSA-N	199.593	1.137	0	50	ADAA	
O[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	257356376	HRWRJUVJOLBMST-RXKWGBCNSA-N	150.221	1.579	0	50	ADAA	
O=C(c1ccc[nH]1)N1CCC=C(F)C1	334312837	LCTQSKSSTHRUFF-UHFFFAOYSA-N	194.209	1.714	0	50	ADAA	
CCCCNC1CC(C(=O)OC)C1	725377098	IESJPCSKZPYIFY-UHFFFAOYSA-N	185.267	1.328	0	50	ADAA	
N[C@H]1CNC[C@@H](C2CCCCC2)C1	757215650	WNLISJRBPFNPTK-WDEREUQCSA-N	182.311	1.504	0	50	ADAA	
CCNc1cc(F)ncc1C(=O)OC	953018506	ZGDMWGRISOMANP-UHFFFAOYSA-N	198.197	1.439	0	50	ADAA	
CCOCCc1nc(C2CCC2)n[nH]1	1776005935	QRWNZSPJKWFOEJ-UHFFFAOYSA-N	195.266	1.651	0	50	ADAA	
Cn1cc(C(=O)O)c(C(C)(F)F)n1	1857782821	FZVPWLMGLLXQDN-UHFFFAOYSA-N	190.149	1.230	0	50	ADAA	
C[C@@H](C(=O)O)N1CCCCCC1	388883	PVFHNKAOCOVFKO-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
CC(=O)Cn1nc(C)cc1C	1399446	ROLPGYNPJZZIGQ-UHFFFAOYSA-N	152.197	1.089	0	50	ADAA	in-vitro
N=C(N)c1cccc(Br)c1	1437887	JKYFHENVIWHGLJ-UHFFFAOYSA-N	199.051	1.733	0	50	ADAA	in-vitro
N[C@H](CCCC(F)(F)F)C(=O)O	2046190	RUEWGWBXZIDRJY-SCSAIBSYSA-N	185.145	1.131	0	50	ADAA	in-vitro
CCCCCC[n+]1ccn(C)c1	2506533	RVEJOWGVUQQIIZ-UHFFFAOYSA-N	167.276	1.893	0	50	ADAA	in-vitro
NCc1ccc(F)c(F)c1F	2560207	YIWUAPISITUDBY-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	in-vitro
CC1(C)CCCC1=O	2564196	FTGZMZBYOHMEPS-UHFFFAOYSA-N	112.172	1.766	0	50	ADAA	biogenic,in-vitro
Cc1cccc([C@H](N)C(=O)O)c1	2582469	LUSUJXIQPCPYCT-QMMMGPOBSA-N	165.192	1.079	0	50	ADAA	biogenic,in-vitro
CC(C)SC(=N)N	3806248	XSSNABKEYXKKMK-UHFFFAOYSA-N	118.205	1.021	0	50	ADAA	in-vivo
CC(C)Oc1cccc(CCN)c1	4110295	JSECYUMSFUEJPJ-UHFFFAOYSA-N	179.263	1.975	0	50	ADAA	in-vitro
CCCCOC(=O)[C@H]1CC1(F)F	4290576	JHIWVOJDXOSYLW-ZCFIWIBFSA-N	178.178	1.985	0	50	ADAA	in-vitro
C[C@H]1CCO[C@H](C)O1	4577295	VREPYGYMOSZTKJ-WDSKDSINSA-N	116.160	1.158	0	50	ADAA	in-vitro
c1ccc([C@H]2NCCc3[nH]cnc32)cc1	4877299	SHIJOLLBBCZWON-LLVKDONJSA-N	199.257	1.645	0	50	ADAA	biogenic,in-vitro
C/C=C/CCC(=O)O	5132839	NIDHFQDUBOVBKZ-NSCUHMNNSA-N	114.144	1.427	0	50	ADAA	in-vitro
C[C@@H](N)COCc1ccccc1	6443085	HYUZZQIAJWNRAQ-SECBINFHSA-N	165.236	1.550	0	50	ADAA	in-vitro
Fc1c[nH]cc1F	8700552	BMJOPWQYDZAFDZ-UHFFFAOYSA-N	103.071	1.293	0	50	ADAA	
CC(C)c1ccc(C(=O)O)c(=O)[nH]1	13535882	ZQOMVYJXWOMHKP-UHFFFAOYSA-N	181.191	1.197	0	50	ADAA	in-vitro
CN[C@H](C(=O)O)c1cccs1	19093535	CWIHHMWYPLTVMT-LURJTMIESA-N	171.221	1.093	0	50	ADAA	in-vitro
C1CCC(N2CCCNCC2)C1	23093606	DPTJLUGTAUOTFU-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	in-vitro
CN(C)CC(=O)c1ccccc1O	32194589	MHWBYNOGVODENP-UHFFFAOYSA-N	179.219	1.137	0	50	ADAA	
C[C@@H](O)C1=CCCCC1	36437513	FAYUSHUTMRYHAD-SSDOTTSWSA-N	126.199	1.868	0	50	ADAA	
CCOC(=O)CC/C=C(\C)CO	38251264	CPRRDKVKCQXGJN-VMPITWQZSA-N	172.224	1.268	0	50	ADAA	
CS(=O)(=O)c1cc(F)cc(F)c1	38536929	FEVDSYDQNXTMPT-UHFFFAOYSA-N	192.186	1.368	0	50	ADAA	in-vitro
COc1nc(C)cs1	39278060	QLFPFHLJPNGEIL-UHFFFAOYSA-N	129.184	1.460	0	50	ADAA	in-vitro
Cc1ccc(C=O)cc1C(=O)O	83269595	MVVDVVGJOWHJMU-UHFFFAOYSA-N	164.160	1.506	0	50	ADAA	in-vitro
O=C(O)c1cc2cnccc2[nH]1	84317012	ANFOMGVCGLRXAC-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1cc(=O)n(-c2ccccc2)[nH]1	100006441	KZQYIMCESJLPQH-UHFFFAOYSA-N	174.203	1.474	0	50	ADAA	endogenous,world
C[C@H](CO)C1CCOCC1	116532091	UHPCGDMDBFXQQY-SSDOTTSWSA-N	144.214	1.041	0	50	ADAA	
CSc1nc(N)nc(CC2CC2)n1	126939259	POLYZHGXDQFBSI-UHFFFAOYSA-N	196.279	1.128	0	50	ADAA	
Cc1cn2c(C)c(C(=O)O)nc2s1	142790174	WKUNDVGRORQHOM-UHFFFAOYSA-N	196.231	1.711	0	50	ADAA	
C=Cc1ccc(C[C@@H](N)C(=O)O)cc1	146325472	FEXQXSKTRZQJLH-SNVBAGLBSA-N	191.230	1.284	0	50	ADAA	
N[C@@H]1CCNC[C@@H]1c1ccccc1	204219508	DOJORIDZMVYZRG-GHMZBOCLSA-N	176.263	1.091	0	50	ADAA	
CN1CC[C@]2(O)CC=CC[C@H]2C1	257358823	WQCBUTKYOJXQGG-VHSXEESVSA-N	167.252	1.019	0	50	ADAA	
C=CC(=O)N1CCS[C@H](C(C)C)C1	307083772	KUSFFHIUAPCHEA-VIFPVBQESA-N	199.319	1.772	0	50	ADAA	
O=C(N1CCCN1)[C@@]12CCCC[C@H]1C2	693240980	JPSQISCKOPXPMW-GXSJLCMTSA-N	194.278	1.304	0	50	ADAA	
COC(=O)[C@@H](F)Cc1cccc(N)c1	1857783605	BMUMQCUULLGTSZ-VIFPVBQESA-N	197.209	1.322	0	50	ADAA	
COC(=O)N=c1[nH]c2ccccc2[nH]1	43475	TWFZGCMQGLPBSX-UHFFFAOYSA-N	191.190	1.163	0	50	ADAA	endogenous,investigational
COc1ccc2c(c1)c(C=O)cn2C	515302	OFNAEHQJIMREFJ-UHFFFAOYSA-N	189.214	1.999	0	50	ADAA	in-vitro
CCC1(CC)COC(=O)NC1=O	1678355	ORTYMGHCFWKXHO-UHFFFAOYSA-N	171.196	1.059	0	50	ADAA	in-man
Cc1ccc(Cn2ccc(N)n2)cc1	2388725	BJZYOOWPWOYDPH-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
O=Cc1c(F)cccc1F	2539337	SOWRUJSGHKNOKN-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
Cc1ccc(F)cc1O	2568100	CKJOSIHYVLHIER-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]c(C=O)c(C)c1C	3132843	JOTQAIVFNWNMHR-UHFFFAOYSA-N	195.218	1.621	0	50	ADAA	
CC(C)[C@@H]1NCCn2cccc21	4383805	IXSCLQGZEVLNPL-JTQLQIEISA-N	164.252	1.788	0	50	ADAA	in-vitro
O[C@@H]1CC[C@H]2CCC[C@H]2C1	4577610	IGRYUSXMPCQPHK-HRDYMLBCSA-N	140.226	1.948	0	50	ADAA	in-vitro
CC(C)(C)SCCC(=O)O	5950543	MMLQWAQADPXFSD-UHFFFAOYSA-N	162.254	1.993	0	50	ADAA	
Cc1cn2c(C=O)c(C)nc2s1	7986291	QYPQGPDZMPQWMT-UHFFFAOYSA-N	180.232	1.825	0	50	ADAA	in-vitro
O=c1[nH]cccc1C(F)(F)F	8698400	JHDCDEHVUADNKQ-UHFFFAOYSA-N	163.098	1.394	0	50	ADAA	
Cc1cnc(CO)c(C)c1	35635706	BBUQQGMZGGFKDP-UHFFFAOYSA-N	137.182	1.191	0	50	ADAA	in-vitro
Nc1nnc(C2(N)CCCCC2)s1	49584991	OELZPCIOJSFDOM-UHFFFAOYSA-N	198.295	1.238	0	50	ADAA	in-vitro
O=C1CCc2c(F)cccc2N1	57935554	DOFDWRKGYCKMIE-UHFFFAOYSA-N	165.167	1.710	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1cccc(OC)c1	71506326	VAVRRUJYUFACKA-MRVPVSSYSA-N	193.246	1.486	0	50	ADAA	in-vitro
COC(=O)c1cnc(N)cc1Cl	75629662	RSKUVDYTGIDYLE-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	
Cc1ncnc(Cl)c1F	82046538	GHMKXPYBLNJQIK-UHFFFAOYSA-N	146.552	1.578	0	50	ADAA	
O=C1CC=NN1c1ccccc1	100003569	FTCOWMWIZNVSPP-UHFFFAOYSA-N	160.176	1.409	0	50	ADAA	
CO[C@@H](C(F)F)C(F)(F)F	142098639	LLLKOOLOQRBDSS-REOHCLBHSA-N	164.073	1.829	0	50	ADAA	
CC1(C)CC(c2cc(N)n[nH]2)C1	238204395	UIMCYVKGSUSINE-UHFFFAOYSA-N	165.240	1.896	0	50	ADAA	in-vitro
CC(C)[C@H]1N[C@H](C)CC[C@H]1C(=O)O	299805232	DSKXFXDGOHMKOG-IWSPIJDZSA-N	185.267	1.484	0	50	ADAA	
C1CC(C[C@@H]2CCN2)C1	885220964	VXHZILLEDLBHEZ-QMMMGPOBSA-N	125.215	1.539	0	50	ADAA	
CC1(C)CC(O)([C@H](N)C2CC2)C1	958527722	FWMNPPVDGGBJPI-MRVPVSSYSA-N	169.268	1.275	0	50	ADAA	
CN(C)CCC(=O)c1ccc(O)cc1	36649	PWLQUVMOVTVBEH-UHFFFAOYSA-N	193.246	1.527	0	50	ADAA	
CC(=O)CCc1ccc(O)cc1	154632	NJGBTKGETPDVIK-UHFFFAOYSA-N	164.204	1.914	0	50	ADAA	endogenous,in-man
CN1C(=O)CC[C@]1(O)c1ccccc1	209054	YISVUHTYBANBBQ-NSHDSACASA-N	191.230	1.084	0	50	ADAA	
COc1cc(OC)c(OC)cc1C=O	336939	IAJBQAYHSQIQRE-UHFFFAOYSA-N	196.202	1.525	0	50	ADAA	endogenous,in-man
COP(OC)c1ccccc1	388299	LMZLQYYLELWCCW-UHFFFAOYSA-N	170.148	1.917	0	50	ADAA	
CCOC(=O)NN1CCCCC1	1602935	OSUKODCJMDUSEP-UHFFFAOYSA-N	172.228	1.133	0	50	ADAA	
C[C@]1(C(=O)O)CC1(Cl)Cl	2140845	BIUUWIKPBYWKEQ-SCSAIBSYSA-N	169.007	1.655	0	50	ADAA	in-vitro
NNc1cccc(Cl)c1F	2243192	AKZYRTBZFUHLBK-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
Cn1cc(C=O)c(C2CC2)n1	2538707	SSWXTFMBDMMUOI-UHFFFAOYSA-N	150.181	1.110	0	50	ADAA	in-vitro
COc1cccc2ccc(=O)oc12	2566047	ODRDTKMYQDXVGG-UHFFFAOYSA-N	176.171	1.802	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)cc1OC	13481433	KCWJRQPHPPKPBK-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	
S=C1N[C@H](c2ccccc2)CO1	15021164	LVIJIGQKFDZTNC-QMMMGPOBSA-N	179.244	1.632	0	50	ADAA	
CC(C)C[C@@H](O)CC(C)(C)O	17407801	ITUSHZAINIWHAL-MRVPVSSYSA-N	160.257	1.554	0	50	ADAA	
CCCc1nc(CNCC)no1	19090769	IGUZZOYJAYHHBV-UHFFFAOYSA-N	169.228	1.132	0	50	ADAA	in-vitro
Cc1cccn2c(CO)cnc12	19091583	BBSIMWBQHYAZGW-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
NCCOC1CCCCC1	22214275	UKLYEIVTROYUCW-UHFFFAOYSA-N	143.230	1.294	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1NCC2	26894119	IMJZMELPOAMWJA-UHFFFAOYSA-N	177.203	1.441	0	50	ADAA	in-vitro
C[C@]1(O)CCc2ccccc21	32169885	ARYNNMVDWALCPX-JTQLQIEISA-N	148.205	1.840	0	50	ADAA	in-vitro
Cc1ccc2c(c1)O[C@@H](C)C(=O)N2	34602101	ZOMOUQHBJCPYNA-ZETCQYMHSA-N	177.203	1.714	0	50	ADAA	
Cc1cnc2ccc(CN)cn12	36243343	YWVOZRKEWRXUNP-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	in-vitro
O=C1CCC[C@]2(CCCCO2)O1	43199037	KMOQLHGUFCZYHR-VIFPVBQESA-N	170.208	1.610	0	50	ADAA	
C[C@@H](O)Cn1ccc(C(F)(F)F)n1	43298923	LFKCCYLSAIQNKN-RXMQYKEDSA-N	194.156	1.283	0	50	ADAA	
Cc1cc(N)n(Cc2ccsc2)n1	43664255	KALFQXSIAKKUNW-UHFFFAOYSA-N	193.275	1.884	0	50	ADAA	
Nc1c(O)cccc1Cl	64033640	JSHJJLQJRLNBBA-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
CC1=CC=C[C@H]2CS(=O)(=O)C[C@@]12C	71785599	GPRXMUYMNNKBQI-UWVGGRQHSA-N	198.287	1.553	0	50	ADAA	
O[C@@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	216353812	SIRXYHBXRXZGJQ-OEZYJKACSA-N	148.205	1.355	0	50	ADAA	
c1cncc(Nc2cnccn2)c1	238540848	LTMAYHWGGMYNMW-UHFFFAOYSA-N	172.191	1.615	0	50	ADAA	
CC(C)COc1ccc(O)c(F)n1	261494354	VPVJKQUKEQVXSY-UHFFFAOYSA-N	185.198	1.961	0	50	ADAA	
Cc1c(N)c(C(F)F)nn1C	408717128	WAXGDCSCZIOYJX-UHFFFAOYSA-N	161.155	1.248	0	50	ADAA	
O=C(O)[C@]1(c2ccccc2)C[C@H](O)C1	536949709	MBOADLJJMFPKKD-JGZJWPJOSA-N	192.214	1.164	0	50	ADAA	
CC(C)[C@H](N)[C@]1(O)CCCSC1	958528357	NQKKIUYQMFNJMM-IUCAKERBSA-N	189.324	1.228	0	50	ADAA	
CC1(C2CCNCC2)N=N1	1535539178	QBXCSKSLCALRDY-UHFFFAOYSA-N	139.202	1.168	0	50	ADAA	
CC12CC(C(=O)O)(C1)C(C)(C)O2	1535640742	ZZQFZKCXTROSRE-UHFFFAOYSA-N	170.208	1.419	0	50	ADAA	
CNC[C@H]1OCCc2ccccc21	290142	QRTWLBGCEOIIBF-LLVKDONJSA-N	177.247	1.520	0	50	ADAA	biogenic,in-vitro
Cc1cc2nc(CO)[nH]c2cc1C	393885	NLTYZPBQHXXZGL-UHFFFAOYSA-N	176.219	1.672	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(-n2ccnc2)cc1	1301237	OYVAMJZOLMOBIL-VIFPVBQESA-N	187.246	1.892	0	50	ADAA	in-vitro
CCOC(=O)NC(C)C	1652024	JGRPZAGOYKNIAC-UHFFFAOYSA-N	131.175	1.141	0	50	ADAA	
COc1cccc(C=O)c1OC(C)=O	1698480	XRERBLZFZMBKRU-UHFFFAOYSA-N	194.186	1.433	0	50	ADAA	
O=C(CF)c1ccccc1	2040597	YOMBUJAFGMOIGS-UHFFFAOYSA-N	138.141	1.839	0	50	ADAA	in-vitro
CCOC(=O)c1ccncc1Cl	2524997	VNSAFDGQUZWUFE-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(CN)cc1	4343561	JOMOQABDRBJMDQ-UHFFFAOYSA-N	187.246	1.639	0	50	ADAA	in-vitro
Cc1ccc(C(=O)c2ncc[nH]2)cc1	5285897	MWFUQWJSIBEMPW-UHFFFAOYSA-N	186.214	1.949	0	50	ADAA	in-vitro
c1cc2cnccn2c1	5771137	QSLLFYVBWXWUQT-UHFFFAOYSA-N	118.139	1.334	0	50	ADAA	endogenous,in-man
Cn1cc2c(N)cccc2n1	15444584	RMCAMILOUFSNOR-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
CCN1CCC(CC(=O)O)CC1	15635559	DDHNVBMJTWHLJI-UHFFFAOYSA-N	171.240	1.193	0	50	ADAA	in-vitro
CCOC(=O)c1csnc1C	16124743	JZUYUZCELBUBSC-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C)N1N	19167625	UAHWWAIVYPJROV-RNFRBKRXSA-N	128.219	1.123	0	50	ADAA	in-vitro
N[C@@H](CN1CCCC1)c1ccccc1	19821166	NIIHRUKAVZEIRO-LBPRGKRZSA-N	190.290	1.782	0	50	ADAA	in-vitro
COCCCN[C@@H](C)c1ccncc1	20142355	RNMGLOCRLYHHMK-JTQLQIEISA-N	194.278	1.769	0	50	ADAA	
Cn1cc(CO)c2c(Cl)nccc21	30678242	RUEHVGPOLFLBRI-UHFFFAOYSA-N	196.637	1.719	0	50	ADAA	
CC(C)Cn1nccc1O	34380600	XICBNQUNLBWGHH-UHFFFAOYSA-N	140.186	1.245	0	50	ADAA	
C[C@H](N)C1CCCC1	34596144	NLHIUUMEKSNMLS-LURJTMIESA-N	113.204	1.524	0	50	ADAA	in-vitro
N[C@@H]1CCOc2c(F)cccc2C1=O	62614920	IIDQQRQMQZFBCX-MRVPVSSYSA-N	195.193	1.118	0	50	ADAA	
CCOC(=O)c1nc(C(C)C)no1	71009324	PTWUNLQIQBOQPU-UHFFFAOYSA-N	184.195	1.370	0	50	ADAA	in-vitro
NC(=O)c1ccc(N2CCCC2)cc1	74938066	SERASDFIHHDDRZ-UHFFFAOYSA-N	190.246	1.386	0	50	ADAA	
O=C(O)c1cnc2cccc(O)c2c1	91692874	LJZUCCGYBXJMDF-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
O[C@H]1C[C@H]2CC[C@H]1C2	100017893	ZQTYQMYDIHMKQB-ACZMJKKPSA-N	112.172	1.167	0	50	ADAA	
COc1ccnc(C(F)(F)F)c1O	238382543	VTJMPLOXXFTNEL-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
COc1nccc(O)c1C(F)(F)F	238427914	QWFRXVWIGWARNP-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
Cn1ncc(C=O)c1C1CCC1	258611164	VUBHSQUCUDEYQX-UHFFFAOYSA-N	164.208	1.500	0	50	ADAA	
Cc1ccc(-c2noc(C)n2)c(O)n1	263620177	OGIWZXSPXMWXDC-UHFFFAOYSA-N	191.190	1.454	0	50	ADAA	
NCc1ncoc1C(F)F	575519786	VLDIJHNFXUULSX-UHFFFAOYSA-N	148.112	1.071	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@H](F)[C@@H](O)C1	725239990	RMNXUUXPCOSIOS-FXQIFTODSA-N	190.214	1.049	0	50	ADAA	
C=CC(=O)N1CC[C@@H]2OCCC[C@@H]2C1	888102277	SWDPYDHGIOAUJI-ZJUUUORDSA-N	195.262	1.200	0	50	ADAA	
COC(OC)c1cccnc1F	1772575818	HDABEGNPAGWQKB-UHFFFAOYSA-N	171.171	1.512	0	50	ADAA	
CCOC=CC(=O)OCC	1857787987	ITQFPVUDTFABDH-UHFFFAOYSA-N	144.170	1.100	0	50	ADAA	
C=CC(=O)N[C@@H](C)CC1CCOCC1	1875366527	SIMBUXIFKHOKQC-VIFPVBQESA-N	197.278	1.494	0	50	ADAA	
Cc1cc(=N)c2ccccc2n1C	293937	LUHYAOUKGPHLIP-UHFFFAOYSA-N	172.231	1.966	0	50	ADAA	
CN(C)C(=O)Nc1ccc(F)cc1	395194	GNIZUUCYAIPGKZ-UHFFFAOYSA-N	182.198	1.919	0	50	ADAA	
C1CC[C@@H]2OCOC[C@@H]2C1	397830	HCKOFNAZWWTBQN-YUMQZZPRSA-N	142.198	1.550	0	50	ADAA	
O=C(O)c1cccc2[nH]ccc12	407090	ROGHUJUFCRFUSO-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	in-vitro
CN(C)c1ccccc1N	1840993	HJXIRCMNJLIHQR-UHFFFAOYSA-N	136.198	1.335	0	50	ADAA	in-vitro
CN1[C@H]2CCC[C@@H]1CC(=O)C2	4098911	RHWSKVCZXBAWLZ-OCAPTIKFSA-N	153.225	1.202	0	50	ADAA	endogenous,in-man
C[C@@H](Oc1ccccc1)C(=O)N(C)C	5674022	CLUSSYOEWYUPKZ-SECBINFHSA-N	193.246	1.542	0	50	ADAA	
Fc1cc2nc[nH]c2cc1F	11535703	IAYQNPPZFVAZLY-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
CCc1ncncc1Br	15021320	MYEMCVSVGGPJRP-UHFFFAOYSA-N	187.040	1.802	0	50	ADAA	in-vitro
NCc1cc(-c2cccc(F)c2)no1	19093037	UVQLZRKKLPKFID-UHFFFAOYSA-N	192.193	1.939	0	50	ADAA	in-vitro
OCCCc1ccccc1F	19729345	IEKKPRUDKBJNQH-UHFFFAOYSA-N	154.184	1.751	0	50	ADAA	in-vitro
CCOC(=O)CCNc1ccccn1	22011551	UITNIDFEANEWPC-UHFFFAOYSA-N	194.234	1.447	0	50	ADAA	in-vitro
NCCc1cn[nH]c1-c1ccccc1	26546395	KWJCXKFBNKODNU-UHFFFAOYSA-N	187.246	1.578	0	50	ADAA	
COc1ccc2c(c1)CC[C@H]2N	27561063	BIYHMCGHGLLTIN-SNVBAGLBSA-N	163.220	1.641	0	50	ADAA	in-vitro
N[C@H](Cn1ccnc1)c1ccccc1	38192800	NYQHWEIQMDYXSR-LLVKDONJSA-N	187.246	1.583	0	50	ADAA	
Fc1cccc([C@H]2CNCCN2)c1	38532206	AWAUULFUTVPSTI-SNVBAGLBSA-N	180.226	1.060	0	50	ADAA	in-vitro
CN(C)C[C@@H]1CCCCCN1	39706303	SXPLKYJNIUXKEX-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	
NC(=O)/C=C/c1ccc(F)cc1F	44258718	NXKGMKYVIPCNBR-DUXPYHPUSA-N	183.157	1.463	0	50	ADAA	
C[S@](=N)(=O)c1ccc(Cl)nc1	219481117	WSGDTZHZIRYZKQ-NSHDSACASA-N	190.655	1.770	0	50	ADAA	
CC(C)[C@H]1COC(c2ncccn2)=N1	221597269	IGOXSVGRQVHHJE-MRVPVSSYSA-N	191.234	1.278	0	50	ADAA	
CC(C)(C)C1(O)[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@@H]42)[C@@H]1[C@H]53	248203796	YHCNIBGGWAFKQP-PBRXOQBISA-N	190.286	1.761	0	50	ADAA	
OC[C@H]1CCCN1[C@@H]1C[C@H]2CC[C@H]1C2	299872762	GNCLPIVJXUTHIQ-NNYUYHANSA-N	195.306	1.632	0	50	ADAA	
CC[C@]1(C(F)(F)F)CNCCO1	536949646	FEOPNXQULKGMKG-ZCFIWIBFSA-N	183.173	1.317	0	50	ADAA	
C[C@H]1c2c[nH]nc2CC[C@H]1C(=O)O	642882221	DRTQGXBVFSTOGO-PHDIDXHHSA-N	180.207	1.160	0	50	ADAA	
C[C@@H]1C[C@@H]2C[C@@H]2C[C@H]1C(=O)O	685944073	DNAZUAVTUMONLH-WCTZXXKLSA-N	154.209	1.753	0	50	ADAA	
C=CC(=O)N1C[C@@H](C)OC2(CCC2)C1	863970633	PNYDTXFKAKOPES-SECBINFHSA-N	195.262	1.342	0	50	ADAA	
CC1(C)OCCC[C@@H]1CN	1857780758	KYHGRFNJKILPIL-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
COc1ccc(Cl)cc1N	153252	WBSMIPLNPSCJFS-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	
COc1ccc(-c2cc(O)n[nH]2)cc1	328139	SQXSXXRXAHKMEG-UHFFFAOYSA-N	190.202	1.791	0	50	ADAA	
CCOC(=O)C[C@H](O)c1ccccc1	395675	DVIBDQWVFHDBOP-JTQLQIEISA-N	194.230	1.673	0	50	ADAA	in-vitro
Cc1cnn(Cc2cccnc2)c1N	819619	UBOZLFNLKPCNIT-UHFFFAOYSA-N	188.234	1.217	0	50	ADAA	
O=Cc1cccc(C(=O)O)c1	2034365	UHDNUPHSDMOGCR-UHFFFAOYSA-N	150.133	1.197	0	50	ADAA	in-vitro
N[C@@H]1CCc2ccccc21	2043980	XJEVHMGJSYVQBQ-SECBINFHSA-N	133.194	1.633	0	50	ADAA	in-vitro
OCCOc1c(F)ccc(F)c1F	2504679	KMYSVQOMALEHHV-UHFFFAOYSA-N	192.136	1.475	0	50	ADAA	in-vitro
O=C(O)c1ccnc(Cl)c1O	2525008	OCZTVFQQUDHTGW-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	in-vitro
NC1C2CC3CC(C2)CC1C3	3861190	QZWNXXINFABALM-UHFFFAOYSA-N	151.253	1.770	0	50	ADAA	in-vitro
Clc1nsc(Cl)n1	4254807	CEUHPOVLEQUFCC-UHFFFAOYSA-N	155.009	1.845	0	50	ADAA	in-vitro
Cc1noc(-c2ccccc2C=O)n1	12370395	FPQLUUWDLSUKNS-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	in-vitro
O[C@H]1CCCC[C@H]1F	15442007	LMYKFDDTPIOYQV-RITPCOANSA-N	118.151	1.259	0	50	ADAA	in-vitro
O=S1(=O)CC2=C1C=CCCCC2	18285211	DYRFBPGKOLFAMZ-UHFFFAOYSA-N	184.260	1.799	0	50	ADAA	
O=C(O)c1ncoc1C1CC1	19090367	QZUPPAXAHFHZCC-UHFFFAOYSA-N	153.137	1.250	0	50	ADAA	in-vitro
CC(C)C[C@@H]1COCCN1	19091145	INIRYZSIQPENMR-MRVPVSSYSA-N	143.230	1.021	0	50	ADAA	in-vitro
Oc1ccc(F)c(O)c1F	39088244	IBNBFQFUGXNAKU-UHFFFAOYSA-N	146.092	1.376	0	50	ADAA	in-vitro
COc1ccc2nccc(N)c2n1	39089941	VUHCPMIDSUGHNO-UHFFFAOYSA-N	175.191	1.221	0	50	ADAA	in-vitro
CC1C=CC(CO)C=C1	45069489	XCUSDPZXCSGPDQ-UHFFFAOYSA-N	124.183	1.357	0	50	ADAA	
FC1(F)CC[C@@H]2CNC[C@H]21	82162955	AXWZHQLOPCLIMR-PHDIDXHHSA-N	147.168	1.251	0	50	ADAA	
CN(C)c1nc(Cl)ccc1C=O	85472189	WLAKXRIJWJOYQI-UHFFFAOYSA-N	184.626	1.614	0	50	ADAA	
Oc1nc(Cl)nc2[nH]ccc12	87493483	DQKDBKDYZLIMRK-UHFFFAOYSA-N	169.571	1.317	0	50	ADAA	in-vitro
Cc1csc2c(N)ncnc12	117370127	DWVNBRIUXIJLOB-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	
CCOc1cc2c(cc1O)C(=O)CC2	148578413	GAARKJWXRWLLEC-UHFFFAOYSA-N	192.214	1.920	0	50	ADAA	
CC1(C)C(=O)CCc2sc(N)nc21	169811215	AFXWBYHBKNUUMQ-UHFFFAOYSA-N	196.275	1.518	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCC[C@@H](OC(F)F)C1	219828814	SEIPGZGIMNJHJU-PHDIDXHHSA-N	194.177	1.869	0	50	ADAA	
CC[C@]1(O)C[C@@H](C)N(C)C[C@H]1C	239433079	XEOCATJPKSQIPI-BBBLOLIVSA-N	171.284	1.488	0	50	ADAA	
FC(F)(F)C1=C2CCN=C2NC=C1	1775955643	MZFCAYGURCQLEW-UHFFFAOYSA-N	188.152	1.764	0	50	ADAA	
Cc1ccc(NS(C)(=O)=O)cc1C	1099330	FEAQUEVPYMLSMS-UHFFFAOYSA-N	199.275	1.675	0	50	ADAA	
OCCSCCc1ccncc1	2495466	RVSLGHONXIRODY-UHFFFAOYSA-N	183.276	1.350	0	50	ADAA	in-vitro
CC(C)(C)Cc1nnc(N)s1	2777469	VCOZXURUMNAAAB-UHFFFAOYSA-N	171.269	1.709	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)C(=O)O)cc1	3050408	RZRRCPHBUKHOEY-MRVPVSSYSA-N	165.192	1.079	0	50	ADAA	in-vitro
Cc1ccc(N)c(C)c1N	3137672	XVBLEUZLLURXTF-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	
CN1C[C@H](CCO)Cc2ccccc21	5328889	WKWQBUAAGQRYIT-SNVBAGLBSA-N	191.274	1.678	0	50	ADAA	
CC(C)C1CCNCC1	5359912	YBPWIUSXQXYTSR-UHFFFAOYSA-N	127.231	1.642	0	50	ADAA	in-vitro
Cn1ccc2ccc(C=O)cc21	12370283	QGAKKGIWURKKHV-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	in-vitro
CCC(=O)c1cc2c(cc1O)OCO2	14818095	SLLMHZXMVHNZOR-UHFFFAOYSA-N	194.186	1.714	0	50	ADAA	biogenic,in-vitro
CC(C)N(C)C(=O)CC1CCNCC1	19423885	NBGFXXIMKJNWMF-UHFFFAOYSA-N	198.310	1.243	0	50	ADAA	in-vitro
Cc1cnn(Cc2ccsc2)c1N	20579054	LXSCXHJQNKEYFK-UHFFFAOYSA-N	193.275	1.884	0	50	ADAA	
Cc1ncsc1CNC1CC1	22862188	IDELYDAUAGGLLQ-UHFFFAOYSA-N	168.265	1.704	0	50	ADAA	
COc1ccc2c(c1)CCO2	28580496	BEUYIWOWEBGZHX-UHFFFAOYSA-N	150.177	1.630	0	50	ADAA	
COC(=O)c1cccc2nn(C)cc12	30678051	VLEQLNMKTVTAAL-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
COC(=O)c1ccc2nnccc2c1	34455182	JMLKGGQGRGKUFU-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	
Cc1ncc(Cl)cc1N	35570467	ZZVRTFCAHUHTDJ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CC(=O)c1cn2ccccc2n1	38350271	GCYDHNHJLGOKSB-UHFFFAOYSA-N	160.176	1.537	0	50	ADAA	in-vitro
COC(=O)[C@H]1CC1(C)C	39117640	QFTQPFAIVFBZJO-RXMQYKEDSA-N	128.171	1.206	0	50	ADAA	in-vitro
CCOC(=O)c1sc(C)cc1N	59218324	MVTPTOBEFXXUNJ-UHFFFAOYSA-N	185.248	1.815	0	50	ADAA	in-vitro
O=C(O)C1(c2ccccn2)CCC1	67801555	ITXJSCSSMREKLX-UHFFFAOYSA-N	177.203	1.588	0	50	ADAA	
C[C@H](O)CC1CC1	81914984	KNQQUHYWTTUEQJ-YFKPBYRVSA-N	100.161	1.167	0	50	ADAA	in-vitro
CN(C)Cc1cc(F)cc(C=O)c1	140304932	FJEBZROCCLWOGU-UHFFFAOYSA-N	181.210	1.700	0	50	ADAA	in-vitro
O=Cc1ncc(C(F)F)s1	212145131	OYZOTEDPXXTMBD-UHFFFAOYSA-N	163.148	1.893	0	50	ADAA	
Cn1ccc(C(=O)O)c1C1CCC1	238856551	WETMXPDLUWNKQB-UHFFFAOYSA-N	179.219	1.991	0	50	ADAA	in-vitro
NC[C@@H]1CC[C@H]2[C@H](C1)C2(F)F	958536078	CGMSUEJEXOQAGJ-VQVTYTSYSA-N	161.195	1.627	0	50	ADAA	
CP(C)(=O)c1cnc(Cl)nc1	1857786291	AANBIBIOBBXKEK-UHFFFAOYSA-N	190.570	1.378	0	50	ADAA	
CC1(C)CC(CCO)CC(C)(C)N1	78175	COEGBCJIXOPJHZ-UHFFFAOYSA-N	185.311	1.926	0	50	ADAA	in-vitro
CCOc1ccc(O)cc1	145734	LKVFCSWBKOVHAH-UHFFFAOYSA-N	138.166	1.791	0	50	ADAA	endogenous,in-man
CC1=C(C)C[C@H](C(=O)O)[C@@H](C(=O)O)C1	173586	JCMAJASDGCVYOK-YUMQZZPRSA-N	198.218	1.518	0	50	ADAA	
C[C@@H]1CCC[C@H](C(=O)O)C1	389542	CIFSKZDQGRCLBN-RQJHMYQMSA-N	142.198	1.897	0	50	ADAA	in-vitro
COc1cc(CN)cc(OC)c1OC	389604	YUPUSBMJCFBHAP-UHFFFAOYSA-N	197.234	1.171	0	50	ADAA	in-vitro
O=C(O)CCc1ccc(C(=O)O)cc1	403493	QSPCOYVUYYFWAU-UHFFFAOYSA-N	194.186	1.402	0	50	ADAA	in-vitro
CCC(=O)Cc1ccco1	507885	GLDGYLKTISAERO-UHFFFAOYSA-N	138.166	1.801	0	50	ADAA	in-vitro
C1CCCC1	1690078	RGSFGYAAUTVSQA-UHFFFAOYSA-N	70.135	1.951	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)ccc1O	1846606	LTFHNKUKQYVHDX-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	endogenous,in-man
Cc1ccc(C)c(CN)c1	1848493	LUJNPFWZXIGIPS-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	in-vitro
Cc1csc(CO)c1	4277326	AUQLBQWHCWBCAW-UHFFFAOYSA-N	128.196	1.549	0	50	ADAA	
O=C1[C@H]2CC=C[C@@H]2C1(Cl)Cl	4277423	JBPBARAOHIDZPU-WHFBIAKZSA-N	177.030	1.935	0	50	ADAA	in-vitro
O=C1C=C(Nc2ccccc2)CN1	5336663	MOWJANFHQZZWCI-UHFFFAOYSA-N	174.203	1.112	0	50	ADAA	
Cc1ccc(CNS(C)(=O)=O)cc1	5543900	SHVDFMIJUDOASZ-UHFFFAOYSA-N	199.275	1.044	0	50	ADAA	
Cc1ccc([S@@](C)=O)cc1	6144145	FEVALTJSQBFLEU-JTQLQIEISA-N	154.234	1.732	0	50	ADAA	in-vitro
CNC1CCN(C(=O)CC(C)C)CC1	12359826	LHQHRQATYLUJLM-UHFFFAOYSA-N	198.310	1.243	0	50	ADAA	in-vitro
Cc1cccc(N2C[C@@H](N)CC2=O)c1	15014802	SOJADOKBBLSLRH-VIFPVBQESA-N	190.246	1.059	0	50	ADAA	in-vitro
Cc1ccsc1CNCCO	16363173	YVOGNJUGEMHXNN-UHFFFAOYSA-N	171.265	1.138	0	50	ADAA	in-vitro
C[C@H]1Cc2ccccc2CN1	19928408	UEKQPSAKUNXFHL-QMMMGPOBSA-N	147.221	1.721	0	50	ADAA	biogenic,in-vivo
Cc1nc(C(=O)NC(C)(C)C)co1	22606265	RXAGTISVTGLULA-UHFFFAOYSA-N	182.223	1.511	0	50	ADAA	
COC(=O)c1ccc2nn(C)cc2c1	30678053	ZOXYVIUYSOLWRJ-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
Cc1cc(N)cs1	33945538	YHGSDEFWAXHCDW-UHFFFAOYSA-N	113.185	1.639	0	50	ADAA	in-vitro
NC[C@@H](F)c1ccccc1	39258263	BNBAGEDGPDCSJP-MRVPVSSYSA-N	139.173	1.656	0	50	ADAA	in-vitro
C[C@H](O)C1=CCCCO1	43198796	XGSNBVVNQSUQIS-LURJTMIESA-N	128.171	1.062	0	50	ADAA	
O=c1cnc2ccc(F)cc2[nH]1	45823559	WQSBOFHCYAGWJZ-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC1(CN)CC1	66348021	RPSISDKVKZYNRL-UHFFFAOYSA-N	186.255	1.002	0	50	ADAA	in-vitro
Cc1cc(F)ncc1O	72265974	TUUUGYGFGFUHAC-UHFFFAOYSA-N	127.118	1.235	0	50	ADAA	in-vitro
O=CNCc1ccc(F)cc1F	83145883	DISFLAKPMJNEBK-UHFFFAOYSA-N	171.146	1.211	0	50	ADAA	
Cc1cc(Cl)nc(N)c1N	95742653	VWDIOYLTZODIEA-UHFFFAOYSA-N	157.604	1.208	0	50	ADAA	
Nc1nc2c(C(=O)O)cccc2o1	97757404	QAINPTBCPNUNLG-UHFFFAOYSA-N	178.147	1.108	0	50	ADAA	
O[C@@H]1C=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104280139	SIRXYHBXRXZGJQ-SRQGCSHVSA-N	148.205	1.355	0	50	ADAA	
CC1(C)COc2cnc(C(=O)O)cc21	114694945	NGLYQLOQMWMXAE-UHFFFAOYSA-N	193.202	1.450	0	50	ADAA	
CC1(C)C(=O)Nc2ncnc(Cl)c21	117925771	KYBINFJRIXEZGI-UHFFFAOYSA-N	197.625	1.360	0	50	ADAA	in-vitro
Cc1ccc([S@@](=O)O)s1	162845252	XWPGMJWBTMNDNI-UHFFFAOYSA-N	162.235	1.637	0	50	ADAA	
CN[C@]1(CO)CCCc2sccc21	205365497	OCRCMXJHZNBYDZ-JTQLQIEISA-N	197.303	1.491	0	50	ADAA	
CSCc1cc(C(N)=O)ccc1F	307447372	PXRFMSIYDNQINM-UHFFFAOYSA-N	199.250	1.788	0	50	ADAA	
C=CC(=O)NCc1oc(CC)nc1C	393915713	SRSNVYNLGYSMET-UHFFFAOYSA-N	194.234	1.348	0	50	ADAA	
Nc1cnc2c(Cl)nccc2c1	584907067	BZNDYGRZKFCVQT-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	
COC(=O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F	1327194899	STPFIHCMBZUFIM-FSDSQADBSA-N	190.189	1.841	0	50	ADAA	
Cc1nc(-c2cn[nH]c2)ccc1O	2356143558	MQURQXODTJEBMV-UHFFFAOYSA-N	175.191	1.486	0	50	ADAA	
COC(=O)c1ccccc1O	490	OSWPMRLSEDHDFF-UHFFFAOYSA-N	152.149	1.179	0	50	ADAA	endogenous,fda
NC(=O)c1ccc(F)c(F)c1	156148	CMWOHNIHUBDEAG-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
O=C(O)c1cc2ccccc2cn1	158608	KVMMIDQDXZOPAB-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
O=C1c2cccnc2-c2ncccc21	202792	PFMTUGNLBQSHQC-UHFFFAOYSA-N	182.182	1.688	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)c1ccccc1	286958	XKIOBYHZFPTKCZ-VIFPVBQESA-N	179.219	1.250	0	50	ADAA	in-vitro
O=C(O)c1cc2ccccc2[nH]c1=O	343467	XOQQVKDBGLYPGH-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
O=c1ccc(-c2ccc(F)cc2)n[nH]1	390049	SWHTYHMWPIYECQ-UHFFFAOYSA-N	190.177	1.576	0	50	ADAA	in-vitro
CCS(=O)(=O)c1ccccc1	394995	VBQUDDWATQWCPP-UHFFFAOYSA-N	170.233	1.480	0	50	ADAA	in-vitro
CN(C)c1cccc(CO)c1	404108	YTUXZVSDDHCTBZ-UHFFFAOYSA-N	151.209	1.245	0	50	ADAA	in-vitro
Nc1cccc2ncccc12	404292	XMIAFAKRAAMSGX-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
OCCc1ccccc1Cl	406965	IWNHTCBFRSCBQK-UHFFFAOYSA-N	156.612	1.875	0	50	ADAA	in-vitro
Nc1nc(C(F)(F)F)cs1	967258	OVMGTNMCYLZGLS-UHFFFAOYSA-N	168.143	1.744	0	50	ADAA	
COC(=O)c1cccc(OC)c1	1662514	DUKYPQBGYRJVAN-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	in-vitro
COP(=O)(OC)OC	1689472	WVLBCYQITXONBZ-UHFFFAOYSA-N	140.075	1.034	0	50	ADAA	in-vitro
NC(=O)c1cc(F)cc(F)c1F	4290145	CHWOHKUVNHFOML-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	in-vitro
NC(=O)c1c(F)cc(F)cc1F	4290146	HZPJPMSPYIODNA-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	
O=C1[C@@H](O)C23CC=CCC12CC=CC3	5085780	KQKHIJHQFCGTIJ-OIKLOGQESA-N	190.242	1.603	0	50	ADAA	
CN1C[C@@H](CCO)Cc2ccccc21	5328905	WKWQBUAAGQRYIT-JTQLQIEISA-N	191.274	1.678	0	50	ADAA	
Cc1cc(C(=O)O)c2c(C)noc2n1	9579615	FSGQUBXBQDIYBH-UHFFFAOYSA-N	192.174	1.538	0	50	ADAA	in-vitro
COC(=O)Nc1ccc(N)cc1OC	12418957	QLZPQFJDIBOLLB-UHFFFAOYSA-N	196.206	1.456	0	50	ADAA	
O[C@H]1CCCC[C@@H]2C[C@@H]2C1	31740239	QJMJBUPHCZLSSU-HLTSFMKQSA-N	140.226	1.948	0	50	ADAA	
CC(C)(F)C[C@H]1COC(=O)N1	38350280	MHSZLVOTZJKVKZ-YFKPBYRVSA-N	161.176	1.233	0	50	ADAA	in-vitro
CCc1nn2c(=O)cc(C)nc2s1	38886392	ZQJMOEMHLZSDBK-UHFFFAOYSA-N	195.247	1.022	0	50	ADAA	
CCOC(=O)c1cc(C2CC2)on1	82419790	XMKHEATVFWAIMD-UHFFFAOYSA-N	181.191	1.729	0	50	ADAA	in-vitro
O=Cc1c(F)cc(O)cc1Cl	116232741	BSFRHVGKULMKKD-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	
NS(=O)(=O)c1coc2ccccc12	117993877	NNJIGDHOUPBYOR-UHFFFAOYSA-N	197.215	1.080	0	50	ADAA	
C[C@H]1C[C@@H](C)Nc2ncnn21	235363055	XAGLGBOFHKOKSO-RITPCOANSA-N	152.201	1.043	0	50	ADAA	
OCCc1cc(O)cc(Cl)c1	306846355	JVCKWVWRCASNPN-UHFFFAOYSA-N	172.611	1.580	0	50	ADAA	in-vitro
CC[C@H](C)[S@@](C)(=N)=O	536958553	QKJIMLRHVWURPM-XNCJUZBTSA-N	135.232	1.461	0	50	ADAA	
NCC1CC2(CC(F)C2)C1	1857784197	OQWXABDTJYNKNE-UHFFFAOYSA-N	143.205	1.473	0	50	ADAA	
Clc1cnc(N2CCCO2)cn1	1875273484	ASDOSNIOGJYTJP-UHFFFAOYSA-N	185.614	1.272	0	50	ADAA	
CNC(=O)Nc1ccccc1OC	396468	UCQJQWYYLHSIPY-UHFFFAOYSA-N	180.207	1.447	0	50	ADAA	
O=C(O)c1cc(F)c(F)c(O)c1F	404229	YYAFUGSJSHXYNK-UHFFFAOYSA-N	192.092	1.508	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCCC1=O	1081514	PJMKFKUFBDXYEC-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
O=C1CCCC12CCCC2=O	1570798	PIOGLWMIXIMTAW-UHFFFAOYSA-N	152.193	1.479	0	50	ADAA	
C[C@@H]1CCCC[C@@H]1N	1641409	FEUISMYEFPANSS-RQJHMYQMSA-N	113.204	1.524	0	50	ADAA	
CCOC(=O)c1ccc(OC)cc1	1673031	FHUODBDRWMIBQP-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	endogenous,in-man
CCOC(=O)/C=C(\C)N(C)C	1716653	CTKXXMXGFDQHTI-VOTSOKGWSA-N	157.213	1.015	0	50	ADAA	
O=c1oc(Cl)c(Cl)o1	1760794	ZOMMNILHOVWSGP-UHFFFAOYSA-N	154.936	1.540	0	50	ADAA	
CCCSc1nnc(N)s1	1791479	UWXTXBIBHSFVCG-UHFFFAOYSA-N	175.282	1.622	0	50	ADAA	in-vitro
CC/C=C/CCOC(=O)[C@H](C)O	1850257	NNLLMULULOBXBY-ZJELKQJVSA-N	172.224	1.267	0	50	ADAA	
Fc1ccc2c(c1)NCCNC2	12649846	CDJVOUWLXJCIHK-UHFFFAOYSA-N	166.199	1.341	0	50	ADAA	in-vitro
O=C(NCc1ccncc1)C1CCC1	16602676	OXASLUZDCAPRPX-UHFFFAOYSA-N	190.246	1.498	0	50	ADAA	
CCOC(=O)c1cnccc1OCC	16677908	YHRJPBLXWUJBFG-UHFFFAOYSA-N	195.218	1.657	0	50	ADAA	in-vitro
COCc1cccc(C=O)n1	20441860	YVXLNKNAMXTHMJ-UHFFFAOYSA-N	151.165	1.041	0	50	ADAA	
O=C(O)c1ccc2c(c1)CC2	22013188	LOOOVFMUCRDVNN-UHFFFAOYSA-N	148.161	1.483	0	50	ADAA	in-vitro
O[C@H]1CCC[C@@H]1c1ccccn1	39644520	GRSUKJPGLIHJRZ-SCZZXKLOSA-N	163.220	1.710	0	50	ADAA	in-vitro
CC1=C[C@H]2CC[C@H](O)[C@@H]12	71785557	SXEOYWIRTJZBNT-CSMHCCOUSA-N	124.183	1.333	0	50	ADAA	
Nc1nc2ccc(F)c(F)c2o1	75883642	WZBXVWGBYIJIBC-UHFFFAOYSA-N	170.118	1.688	0	50	ADAA	
Cc1c(C(=O)O)ccnc1Cl	82046558	JYVLCHBMNCMRBO-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	
COC(=O)c1cc(C=O)cc(OC)c1	95760877	WFYPMONPCUQCRM-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	in-vitro
C[C@H](O)c1ccccc1[C@@H](C)O	113701297	WNQZLDLHFMYGFB-OCAPTIKFSA-N	166.220	1.793	0	50	ADAA	
O=c1[nH]c(=O)c2ccc(Cl)cc2o1	115162761	KJWJQOMPJKFLKL-UHFFFAOYSA-N	197.577	1.135	0	50	ADAA	
COc1cc(O)c(Cl)cc1C=O	149004374	HICKLJCXVUXYRM-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	
COc1ccc2nnsc2c1	196218646	DLCJYBHGQUNYMC-UHFFFAOYSA-N	166.205	1.700	0	50	ADAA	
C[Si]1(C)CCNCC1	197073333	XLWLHLUICDJBDB-UHFFFAOYSA-N	129.279	1.298	0	50	ADAA	in-vitro
C1C[C@@]2(CN1)C[C@H]1CC[C@H]2C1	252677248	XZSAOJNHXTXCBD-GUBZILKMSA-N	151.253	1.786	0	50	ADAA	
CC(C)(N)c1ccncc1Cl	259110211	FGJJKRSUWGOXFP-UHFFFAOYSA-N	170.643	1.929	0	50	ADAA	
C[C@@]1(CN)CCOC2(CCC2)C1	536952849	HQPWMHCEQHRCPG-SECBINFHSA-N	169.268	1.685	0	50	ADAA	
N[C@@H]1c2ccccc2OC[C@H]1F	675050233	MGFGFSCWOZJNGM-VXNVDRBHSA-N	167.183	1.417	0	50	ADAA	
O=C(O)c1ccn2c1CSCC2	694740040	RPJPGDBOXUOQLP-UHFFFAOYSA-N	183.232	1.433	0	50	ADAA	
CC(F)(F)C1(CN)CCOCC1	950757397	YUXXEBYBAATNQO-UHFFFAOYSA-N	179.210	1.397	0	50	ADAA	
COC(=O)C1(N)CC(C(C)(C)C)C1	1857786882	JYAZHZSTZKRTNQ-UHFFFAOYSA-N	185.267	1.313	0	50	ADAA	
COC(=O)c1c(O)cccc1F	154003	ZSIIFQFGYNHHOP-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
NC(=O)C1CCCCC1	157404	PNZXMIKHJXIPEK-UHFFFAOYSA-N	127.187	1.052	0	50	ADAA	in-vitro
Cn1c(CC(=O)O)cc2ccccc21	345701	WOSJKENLZHUUMC-UHFFFAOYSA-N	189.214	1.805	0	50	ADAA	in-vitro
OCc1cc(-c2ccccc2)on1	1394131	BPAFLGGUEBMWRN-UHFFFAOYSA-N	175.187	1.834	0	50	ADAA	in-vitro
Cc1ccc(F)cc1CN	2382202	KDOUBUZYGVSSLM-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
CCN(C)c1ccccn1	2525324	MKTSSBCZDAXGGO-UHFFFAOYSA-N	136.198	1.538	0	50	ADAA	in-vitro
CCCC(=O)OC[C@@H]1CCCO1	2527917	DPZVDLFOAZNCBU-QMMMGPOBSA-N	172.224	1.509	0	50	ADAA	endogenous,in-man
NCc1cccc2c1OCCCO2	2540083	ZXJOKQNPRXXPJT-UHFFFAOYSA-N	179.219	1.307	0	50	ADAA	in-vitro
Cn1cc(C(F)(F)F)ccc1=O	3076195	GARXKEYFZZSFPC-UHFFFAOYSA-N	177.125	1.404	0	50	ADAA	
Cc1cc(C)n2ncc(C=O)c2n1	4511218	MYZRYTYZNHXGQA-UHFFFAOYSA-N	175.191	1.159	0	50	ADAA	in-vitro
COC(=O)COc1ccccc1OC	8163794	PLUNZAAMLREFFX-UHFFFAOYSA-N	196.202	1.247	0	50	ADAA	in-vitro
O=C(c1cccs1)[C@@H]1CCCNC1	11630717	OXBHNXNHYVNYTJ-MRVPVSSYSA-N	195.287	1.930	0	50	ADAA	in-vitro
OCCCNC/C=C/c1ccccc1	13943019	SOWDCSAFWFQKKI-XBXARRHUSA-N	191.274	1.672	0	50	ADAA	in-vitro
Cc1nc(-c2ccccc2)cc(=O)[nH]1	18024402	YIDRCIOAPLVRFZ-UHFFFAOYSA-N	186.214	1.745	0	50	ADAA	in-vitro
NC[C@H]1CC12CCCCC2	19087910	FTLWLXATYUQMKU-MRVPVSSYSA-N	139.242	1.916	0	50	ADAA	
NNCc1cccc(C(F)(F)F)c1	19171902	ZWJSVMVEQWKXJZ-UHFFFAOYSA-N	190.168	1.669	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCNCC2	20282379	VWLWWBQMNIAARP-UHFFFAOYSA-N	177.247	1.383	0	50	ADAA	in-vitro
CC(=O)c1cc(Cl)ccn1	38540741	BHKULLGEGMMZQD-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
C1CNCC2(C1)SCCS2	39325895	SCWWPXJLCBZOAS-UHFFFAOYSA-N	175.322	1.546	0	50	ADAA	in-vitro
Clc1ncc2[nH]ccc2n1	40448747	LWPPASWKWXDDFK-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
C[C@]1(CO)CCCCC1=O	45070441	DZDMVKOFZZKCSM-MRVPVSSYSA-N	142.198	1.128	0	50	ADAA	
CC(C)(C)OC(=O)N1CC(F)(F)C1	72267049	GJXFELMSTZXKLU-UHFFFAOYSA-N	193.193	1.872	0	50	ADAA	in-vitro
O=Cc1ccn(-c2cccnc2)c1	111495718	QPJCJYNRNBFCKF-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	
CCc1ccc(F)cc1N	133792903	FCUKQQYXNBXCOK-UHFFFAOYSA-N	139.173	1.970	0	50	ADAA	
C1CC[C@@H]2CC[C@@H]2NC1	147075927	JXVMIAIARLSXIE-SFYZADRCSA-N	125.215	1.539	0	50	ADAA	
C[S@]1(=O)=NC(=O)c2ccccc21	169513994	LTSVPCMQQNVWSD-GFCCVEGCSA-N	181.216	1.297	0	50	ADAA	
N[C@H](C(=O)O)C1(C(F)(F)F)CCC1	328579528	NPUAUFIMSZCNPV-SCSAIBSYSA-N	197.156	1.131	0	50	ADAA	
Sc1ncc2n1CCC2	1772718073	RLDVQRNRFFYPOB-UHFFFAOYSA-N	140.211	1.118	0	50	ADAA	
C=CC(=O)N[C@H](C)COC(F)(F)F	1875391712	WRSFRFQIRWTPCU-RXMQYKEDSA-N	197.156	1.214	0	50	ADAA	
CN[C@@H](C)Cc1ccccc1OC	487	OEHAYUOVELTAPG-VIFPVBQESA-N	179.263	1.846	0	50	ADAA	world
CC(=O)c1cc(F)cc(F)c1O	152767	MCDJUVXLLXTCFP-UHFFFAOYSA-N	172.130	1.873	0	50	ADAA	in-vitro
NCc1cccs1	154648	FKKJJPMGAWGYPN-UHFFFAOYSA-N	113.185	1.207	0	50	ADAA	in-vitro
O=Cc1c[nH]c2c(C(=O)O)cccc12	164975	HABYJDPNVBUDGD-UHFFFAOYSA-N	189.170	1.679	0	50	ADAA	biogenic,in-vitro
Cc1noc(-c2ccccc2O)n1	182229	BNZFLGOJGSANMC-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	
Cc1ccccc1C(N)=S	330198	DEFUMLHLEJNWIO-UHFFFAOYSA-N	151.234	1.629	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1ccc(F)cc1	1388166	PCGMZJHAOYYUHF-UHFFFAOYSA-N	195.193	1.743	0	50	ADAA	in-vitro
O=S(=O)(O)c1ccc(F)cc1	1675809	WVSYONICNIDYBE-UHFFFAOYSA-N	176.168	1.072	0	50	ADAA	in-vitro
c1ccc2c(c1)CC2	1845807	UMIVXZPTRXBADB-UHFFFAOYSA-N	104.152	1.785	0	50	ADAA	biogenic,in-vitro
COc1cc(F)c(O)c(F)c1	2527849	MGCPGVDPXCHXGO-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
Cc1cc(C(F)(F)F)nn1CCN	2535108	SHUCOXQGYVIPDK-UHFFFAOYSA-N	193.172	1.169	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NCCCCN	2557989	ZFQWJXFJJZUVPI-UHFFFAOYSA-N	188.271	1.250	0	50	ADAA	in-vitro
COc1cccc(OC)c1OCCO	2566013	XFZDXZBPRADNBD-UHFFFAOYSA-N	198.218	1.075	0	50	ADAA	in-vitro
Nc1ccc(-c2ccccc2)nn1	6666895	YTDZFWNQRRMELI-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
NCCOc1ccc(F)cc1Cl	9230390	LDFFQENWSRJYPB-UHFFFAOYSA-N	189.617	1.817	0	50	ADAA	in-vitro
C[S@](=O)c1ccccc1F	11535653	WGHGBNPMKQBQQV-SNVBAGLBSA-N	158.197	1.563	0	50	ADAA	
N=C(N)Nc1cccc(Cl)c1	13488369	DWLMIHRZURMFAQ-UHFFFAOYSA-N	169.615	1.645	0	50	ADAA	in-vitro
CCCC(=O)OC[C@H]1CCCO1	14723523	DPZVDLFOAZNCBU-MRVPVSSYSA-N	172.224	1.509	0	50	ADAA	endogenous,in-man
COC(=O)c1ccc(F)cc1C	16082615	ZQFCTCYDRQFPBU-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
CC(C)Nc1cc(Cl)ncn1	16124248	GFEMVVWUEVRODL-UHFFFAOYSA-N	171.631	1.950	0	50	ADAA	in-vitro
CCCN1CCCC1=O	16698313	DCALJVULAGICIX-UHFFFAOYSA-N	127.187	1.019	0	50	ADAA	in-vitro
CSc1nc(C(=O)O)cs1	19093647	KTXGEQDZJYTMBM-UHFFFAOYSA-N	175.234	1.563	0	50	ADAA	in-vitro
C[C@@H](Cc1ccccc1)NN	19166939	VXTWEDPZMSVFEF-QMMMGPOBSA-N	150.225	1.081	0	50	ADAA	in-man
CCNC(=O)COc1ccc(F)cc1	19935018	IMWHWYPLCQHVNZ-UHFFFAOYSA-N	197.209	1.341	0	50	ADAA	
Clc1cc(N2CCNCC2)ccn1	64033612	CVBPSGWUINXSQC-UHFFFAOYSA-N	197.669	1.145	0	50	ADAA	in-vitro
Cc1nccc2[nH]ccc12	72230702	QQBGXQSMYXJUFF-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
COC(=O)C[C@](C)(N)CC(C)C	86851161	ZYARMYNZIQKAIX-SECBINFHSA-N	173.256	1.313	0	50	ADAA	
CCOC(=O)c1cncc2nc[nH]c12	89203340	VYYJINSKLFNOGW-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	in-vitro
C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	104146192	KMDRRACZYZVIAV-VGRMVHKJSA-N	125.215	1.380	0	50	ADAA	
c1c[nH]c(C2CCOCC2)n1	116936461	TVMWYYYSKTWBPB-UHFFFAOYSA-N	152.197	1.304	0	50	ADAA	in-vitro
CC1=NO[C@](O)(c2ccccc2)[C@H]1C	206525177	CUSSOPOFXOWOJO-KWQFWETISA-N	191.230	1.874	0	50	ADAA	
O=Cc1ccc(C(F)(F)F)nc1O	238681485	JGMFXPJFRMZVMH-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
O=C(O)C1=C[C@H]2C=C[C@H]1[C@H]1C=C[C@H]12	254290371	AGCUTDVKTANRJK-XGEHTFHBSA-N	174.199	1.615	0	50	ADAA	
Cc1cc(C(=O)O)nc(C(F)F)n1	257841715	MKHRWAIIRBKVBI-UHFFFAOYSA-N	188.133	1.421	0	50	ADAA	
Fc1cccnc1N1CCSCC1	307200029	BRNOZVWEAWDGIJ-UHFFFAOYSA-N	198.266	1.774	0	50	ADAA	
CC(=O)O[C@H](C)CC/C=C(/C)CO	382601622	PDZZWOWAQQCDOT-BZJXQOFCSA-N	186.251	1.657	0	50	ADAA	
CCOCc1nnc2n1CCCC2	887283182	VWNPELROQUGPSE-UHFFFAOYSA-N	181.239	1.151	0	50	ADAA	
COC(=O)c1ccc(C)c(N)c1	152678	YEPWCJHMSVABPQ-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
O=C(O)C[C@H](C(=O)O)c1ccccc1	155879	LVFFZQQWIZURIO-QMMMGPOBSA-N	194.186	1.330	0	50	ADAA	in-vitro
Nc1ccc2c(c1)S(=O)(=O)C=C2	162015	KRUCRVZSHWOMHC-UHFFFAOYSA-N	181.216	1.027	0	50	ADAA	in-vitro
COC(=O)c1cccc(C)c1O	166806	SUHLUMKZPUMAFP-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
CCOc1ccccc1C(=O)O	388283	XDZMPRGFOOFSBL-UHFFFAOYSA-N	166.176	1.784	0	50	ADAA	
COC(=O)CC[C@@H]1CCCCC1=O	398019	NYUXNQYPEPSSAT-QMMMGPOBSA-N	184.235	1.699	0	50	ADAA	
O=C1CCNc2cc3c(cc21)OCO3	1508115	XUTNZPUYKMXIOG-UHFFFAOYSA-N	191.186	1.414	0	50	ADAA	
C[C@H](OC(N)=O)C(F)(F)C(F)F	1678943	XUIBKESPXOBFGS-REOHCLBHSA-N	189.108	1.371	0	50	ADAA	
Cln1nnc2ccccc21	1731575	INOGLHRUEYDAHX-UHFFFAOYSA-N	153.572	1.433	0	50	ADAA	in-vitro
COP(=O)(CC(C)=O)OC	2166876	UOWIYNWMROWVDG-UHFFFAOYSA-N	166.113	1.061	0	50	ADAA	in-vitro
Nc1ccc(OC(F)(F)F)c(N)c1	2540435	BAFWFBOAYMQWHR-UHFFFAOYSA-N	192.140	1.750	0	50	ADAA	in-vitro
CCc1ccc(OCCN)cc1	4072731	AQSXXTOBTSMTQT-UHFFFAOYSA-N	165.236	1.587	0	50	ADAA	in-vitro
C[C@H]1CCCN(CCC(=O)O)C1	4502683	QXNRINREEMVRHV-QMMMGPOBSA-N	171.240	1.193	0	50	ADAA	in-vitro
COCCOc1cccc(N)c1	9239399	RNNUSMIPHMAFKN-UHFFFAOYSA-N	167.208	1.294	0	50	ADAA	in-vitro
Cc1ccc(-n2cnnc2)cc1N	14987529	UBLNKOFEAKDINI-UHFFFAOYSA-N	174.207	1.158	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C(C)=O)c[nH]1	34514675	PHZSCVNFRGWVRI-UHFFFAOYSA-N	181.191	1.394	0	50	ADAA	
CC(=O)c1sc(NC(C)C)nc1N	35323895	DGKLPGLKGPSPJC-UHFFFAOYSA-N	199.279	1.748	0	50	ADAA	
Cc1nc(Cl)ccc1O	39050788	WMUKVIWQEQZDPP-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)nc1	39069537	JCFAFZULKPYMQV-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
Cc1ccc(Cl)[n+]([O-])c1	39647138	NYFBABAQZJZFED-UHFFFAOYSA-N	143.573	1.282	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc2cn[nH]c12	40449975	XMVNTKZCEKCKQD-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
Cc1cccnc1[C@H](C)O	49850078	IOJACGZRBVGLNH-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	
CN1CCC(F)(F)CC1	71773572	LFHMKODCPPOLIB-UHFFFAOYSA-N	135.157	1.347	0	50	ADAA	in-vitro
CCc1nc(Br)n(C)n1	95496205	ZYCTZTXQRQCVNU-UHFFFAOYSA-N	190.044	1.140	0	50	ADAA	in-vitro
CC(=O)OCCCCCCN	142363037	WPFGFROSIOAIGR-UHFFFAOYSA-N	159.229	1.069	0	50	ADAA	
COC(=O)c1cc2c(cc1N)COC2	147035896	DERQQAYCYWUIMN-UHFFFAOYSA-N	193.202	1.086	0	50	ADAA	
COc1cc(F)c(F)c(OC)c1	167218327	ARPJOGRUHLMGCW-UHFFFAOYSA-N	174.146	1.982	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2CCC[C@H](C1)C2=O	168315327	CVPZZAZDFKAPMM-RNLVFQAGSA-N	182.219	1.466	0	50	ADAA	
CC1(C)CC(C)(CO)C1	199062722	ATDDHIVGCOKFDO-UHFFFAOYSA-N	128.215	1.805	0	50	ADAA	
COc1cc(OC)c(C)cn1	199923410	BICURXLPGZOSEE-UHFFFAOYSA-N	153.181	1.407	0	50	ADAA	
O=Cc1ccnc(OC(F)(F)F)c1	238527029	KSEUMJSRUCGTHH-UHFFFAOYSA-N	191.108	1.793	0	50	ADAA	
O=C1O[C@@H]2CCC[C@H]2[C@@H]2COCCN12	238852622	GPDIDFNANQPPKY-XHNCKOQMSA-N	197.234	1.006	0	50	ADAA	in-vitro
CN[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	238857033	XUMSRIRVMBFJAI-XLPZGREQSA-N	155.241	1.019	0	50	ADAA	in-vitro
C[C@@H]1C=CC[C@@H]2[C@H]3CO[C@@H](O3)C(=O)[C@H]21	254591730	AQERSWBBCICMMF-CDDJKKQXSA-N	194.230	1.139	0	50	ADAA	
Cn1cc(-c2ccoc2C(=O)O)cn1	306201024	ULIRBHOZFGBPQN-UHFFFAOYSA-N	192.174	1.378	0	50	ADAA	
FCCCN1CCc2cn[nH]c2C1	306446943	SXCNYZAVFMXUPU-UHFFFAOYSA-N	183.230	1.127	0	50	ADAA	
Cc1nc(CC(=O)OC(C)C)cs1	165895	OMRPSBRLWKSORS-UHFFFAOYSA-N	199.275	1.946	0	50	ADAA	
CCOc1ncc(OC)c(OCC)n1	399485	YGDREZGYBLUEGK-UHFFFAOYSA-N	198.222	1.283	0	50	ADAA	
Cc1nc(CC(=O)O)cs1	407385	RJCFWJNYLJRLRC-UHFFFAOYSA-N	157.194	1.079	0	50	ADAA	in-vitro
COCOc1ccc(C=O)cc1	1695419	BVFFOAHQDACPFD-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	
COc1ccc(F)c(F)c1O	2528406	HDQMXTCQIQIJFG-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	
Cc1cc(C)c([C@@H](N)C(=O)O)c(C)c1	3677004	ZWMOYOHAJKNZRA-SNVBAGLBSA-N	193.246	1.696	0	50	ADAA	in-vitro
Cc1ccc(O)cc1N	4293750	NUNAWQZKZVVELQ-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
O[C@@H]1CCCN(Cc2ccccn2)C1	4558908	AQUMROUGWVRZLQ-LLVKDONJSA-N	192.262	1.038	0	50	ADAA	in-vitro
CC[C@]1(C)C[C@@H](C(N)=S)CCO1	13687926	NHIYLBXZECILLA-IONNQARKSA-N	187.308	1.868	0	50	ADAA	
O=Cc1cccc2n[nH]c(C(=O)O)c12	14984569	CAXPLHNPOMKHLU-UHFFFAOYSA-N	190.158	1.074	0	50	ADAA	in-vitro
Cc1nc2ccccc2nc1NO	18179225	TXCOQCOFXGDIJB-UHFFFAOYSA-N	175.191	1.739	0	50	ADAA	
CC(C)[C@H](CN)N1CCCC1	22921623	ITOYOTJXYAOWBL-VIFPVBQESA-N	156.273	1.066	0	50	ADAA	in-vitro
C[C@H](N)c1ccoc1	36447718	SBVKKZRVKMOURL-YFKPBYRVSA-N	111.144	1.299	0	50	ADAA	in-vitro
Cc1nc(C)c(C=O)o1	39074003	OPTYBWVHZBYRGJ-UHFFFAOYSA-N	125.127	1.104	0	50	ADAA	in-vitro
CCCc1c(C)n[nH]c1C	39343115	CBPLVEKPBMMCPF-UHFFFAOYSA-N	138.214	1.979	0	50	ADAA	in-vitro
CC(C)c1cc(N)ncn1	40766214	ZVKFQZPWQXBUOJ-UHFFFAOYSA-N	137.186	1.182	0	50	ADAA	in-vitro
CO[C@]1(C)C[C@H](O)C1(C)C	82164277	WXFNPCZRWOCQBQ-POYBYMJQSA-N	144.214	1.182	0	50	ADAA	in-vitro
O=Cc1ccc(C(=O)O)cc1F	90669240	GJJKOIYVMNOZSD-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	in-vitro
CCOc1cc(Cl)ncc1CN	95704989	KPSNYPAENWFILT-UHFFFAOYSA-N	186.642	1.592	0	50	ADAA	
COC(=O)N1[C@H]2CC=CC[C@@H]21	100238356	XIKKUZSZNLGOSW-BQBZGAKWSA-N	153.181	1.156	0	50	ADAA	
O=C1O[C@H]2C=C[C@H]3C=C[C@H]1[C@H]2C=C3	104278884	LXEOUCTZEILBMZ-IMSYWVGJSA-N	174.199	1.456	0	50	ADAA	
C[C@@H]1C(=O)Nc2ncnc(Cl)c21	117922616	FRTZJZDPQWFPAL-VKHMYHEASA-N	183.598	1.186	0	50	ADAA	in-vitro
C=CC(=O)NCC1(C)CCN(C)CC1	226346378	SRVJPEPOIIISAA-UHFFFAOYSA-N	196.294	1.021	0	50	ADAA	
COC(=O)[C@@H](CN)CC(C)(C)C	231284231	CPXGMENELGMVCF-SSDOTTSWSA-N	173.256	1.171	0	50	ADAA	
C[C@@]1(CO)CNc2ccccc2O1	536958250	XWWGNSDZLQIBQZ-JTQLQIEISA-N	179.219	1.242	0	50	ADAA	in-vitro
CC1CCC(O)([C@@H](N)C(C)C)CC1	958528215	OSBXLXDXCSPLAP-YVNMAJEFSA-N	185.311	1.911	0	50	ADAA	
CP(C)(=O)c1ccc(Cl)nc1	1772716821	ZZTQPKLPSFPHBL-UHFFFAOYSA-N	189.582	1.983	0	50	ADAA	
Fc1ccc(C2OCCO2)cc1	394550	BNQMPUFBEBLZGA-UHFFFAOYSA-N	168.167	1.871	0	50	ADAA	
CCOC(=O)C1CCC(O)CC1	395503	BZKQJSLASWRDNE-UHFFFAOYSA-N	172.224	1.101	0	50	ADAA	in-vitro
O=c1c(=O)c2cccc3cccc1c32	1529526	AFPRJLBZLPBTPZ-UHFFFAOYSA-N	182.178	1.589	0	50	ADAA	in-vivo
COc1ccc2c(c1)CNCC2	3847316	BPSLFSXCUJYFIR-UHFFFAOYSA-N	163.220	1.341	0	50	ADAA	biogenic,in-vitro
CCNC(=O)c1ccc(F)cc1	5456529	CEXQVUVWTKQADG-UHFFFAOYSA-N	167.183	1.575	0	50	ADAA	in-vitro
COc1cc(F)c(O)cc1F	6380448	UISDEEUTKIWISC-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
O=C(O)c1cnc2sccn12	11919925	ZGIABSKPSCMXFD-UHFFFAOYSA-N	168.177	1.094	0	50	ADAA	in-vitro
CC(C)(C)c1nsc(N)n1	12336608	QKMOPVJLRQVWKD-UHFFFAOYSA-N	157.242	1.418	0	50	ADAA	in-vitro
CNCCc1nc2c(C)cccc2[nH]1	15635475	LFARBAVQYFZEMY-UHFFFAOYSA-N	189.262	1.633	0	50	ADAA	
CCOC(=O)C[C@H](N)CC(C)C	19089750	KYJZDENXIPFFJX-MRVPVSSYSA-N	173.256	1.313	0	50	ADAA	in-vitro
CN(CCCN)c1cccc(F)c1	20239243	NTMBCZNLOZGZSK-UHFFFAOYSA-N	182.242	1.611	0	50	ADAA	in-vitro
Cc1c(F)ncnc1F	39053533	FJIZSGSZCDMMMY-UHFFFAOYSA-N	130.097	1.063	0	50	ADAA	in-vitro
O=C(c1ccncc1)c1ccncc1	39201808	CLAOXGJAXHTMPM-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	in-vitro
CN(C)c1cc(C(F)(F)F)n[nH]1	60039261	QMTFERJBABKASC-UHFFFAOYSA-N	179.145	1.495	0	50	ADAA	
CC(C)(C)n1ccc(C(=O)O)n1	72190619	YVWPAKDUPICHEE-UHFFFAOYSA-N	168.196	1.336	0	50	ADAA	
NCC1(c2cccc(F)c2)COC1	76605045	RDGQGNJWJLKNOI-UHFFFAOYSA-N	181.210	1.052	0	50	ADAA	
OC[C@@H]1Cc2cccc(Cl)c2O1	95093094	HDILUVUJBIHXQV-ZETCQYMHSA-N	184.622	1.636	0	50	ADAA	in-vitro
C[C@H]1CNCC(C)(C)CO1	168776676	OWKXGWYYGZIINN-ZETCQYMHSA-N	143.230	1.021	0	50	ADAA	
COC(=O)c1csc(NC(C)=O)c1	196591323	XXNZTUBIXBUZIS-UHFFFAOYSA-N	199.231	1.493	0	50	ADAA	
COc1nsc(OC)c1[C@H](C)N	885527988	GYQJFRSONNLJMF-BYPYZUCNSA-N	188.252	1.180	0	50	ADAA	
C[C@H]1CC2CC(C(=O)O)(C2)O1	1875389520	RCMIJIBGDAGZNA-BHZOKHGKSA-N	156.181	1.029	0	50	ADAA	
COC(=O)CCc1ccc(O)cc1	389717	XRAMJHXWXCMGJM-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	biogenic
OCc1cc(F)ccc1F	409279	KIKCAPPVFQLOIU-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vitro
C1CC[C@H]2CNCC[C@H]2C1	1676195	NENLYAQPNATJSU-BDAKNGLRSA-N	139.242	1.786	0	50	ADAA	in-vitro
Nc1ccnc2ccc(F)cc12	2548526	HDANYIGFTBVIBA-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
NCC1CCN(C2CCCC2)CC1	2559647	DBQGQSUQRLEZFR-UHFFFAOYSA-N	182.311	1.600	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CC=CCC1	4934070	IPUNVLFESXFVFH-SSDOTTSWSA-N	140.182	1.516	0	50	ADAA	in-vitro
CCCn1c(=N)n(N)c2ccccc21	4982399	HDYATWOTTXYYDO-UHFFFAOYSA-N	190.250	1.046	0	50	ADAA	
Cc1ccccc1-n1cc(C=O)cn1	6452034	WHVZBODPCRDKQK-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
Cc1c(O)cc(O)c2c1COC2=O	13334976	GXYQICKPCCBIIX-UHFFFAOYSA-N	180.159	1.077	0	50	ADAA	in-vitro
CCS[C@@H](C)C(=O)O	19092898	QSPCCDNHTPQDKL-BYPYZUCNSA-N	134.200	1.213	0	50	ADAA	in-vitro
CC(C)[C@H]1C[C@@H](C(=O)O)CCO1	19093595	OANZNLSVCHRGLN-JGVFFNPUSA-N	172.224	1.522	0	50	ADAA	
C[C@H]1CCC[C@H](C)N1CCCO	19737139	CRDBTWHALLRFOX-UWVGGRQHSA-N	171.284	1.632	0	50	ADAA	
c1ccc(C2CNC2)cc1	20380836	XOZGEXKQMVAILQ-UHFFFAOYSA-N	133.194	1.373	0	50	ADAA	in-vitro
Clc1ccccc1COC1CNC1	42769775	SRDXACGSHRDVFC-UHFFFAOYSA-N	197.665	1.828	0	50	ADAA	
Fc1cc(F)c2nsnc2c1	65337124	GEGUVPYPLOQEHL-UHFFFAOYSA-N	172.159	1.970	0	50	ADAA	in-vitro
CC[C@@H](N)c1cn2cccnc2n1	67425335	GJYAXYDFQMNIFZ-SSDOTTSWSA-N	176.223	1.139	0	50	ADAA	in-vitro
C[C@@](N)(C1CC1)C(F)(F)F	71790787	OUONWDBVSAWBDK-RXMQYKEDSA-N	153.147	1.676	0	50	ADAA	in-vitro
Cc1cnn([C@H]2CCCCO2)c1	116535977	APOYGZOBMBVIPS-SECBINFHSA-N	166.224	1.891	0	50	ADAA	
O=C(O)c1ccc2c(=O)cccc-2[nH]1	138782249	DDCUUPPERJQQSK-UHFFFAOYSA-N	189.170	1.178	0	50	ADAA	
CC(=O)Cc1ccc(N)c([N+](=O)[O-])c1	146464164	PQFCDXMSPNONRZ-UHFFFAOYSA-N	194.190	1.309	0	50	ADAA	
Cc1cccc([C@@]2(C)CNCCO2)c1	147449947	OIKYKRFMAZXFFY-GFCCVEGCSA-N	191.274	1.830	0	50	ADAA	
CC(C)c1cccnc1CN	214885743	XJMYGKOXWMCUBP-UHFFFAOYSA-N	150.225	1.664	0	50	ADAA	
CC[C@@H]1C=CC[C@H](C(=O)O)[C@H]1C(=O)O	251994208	KCQIAPVAICXOFL-CSMHCCOUSA-N	198.218	1.374	0	50	ADAA	
Nc1cnc(N2CCCCC2)cc1N	669383026	SWAVXAUWDIBJJW-UHFFFAOYSA-N	192.266	1.236	0	50	ADAA	
O=Cc1ccsc1	158756	RBIGKSZIQCTIJF-UHFFFAOYSA-N	112.153	1.561	0	50	ADAA	in-vitro
CCOC(=O)N1CCCCC1	396156	YSPVHAUJXLGZHP-UHFFFAOYSA-N	157.213	1.629	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](O)c1ccccc1	407066	SAXHIDRUJXPDOD-VIFPVBQESA-N	180.203	1.283	0	50	ADAA	in-vitro
O=C(C1CC1)C1CC1	1681235	BIPUHAHGLJKIPK-UHFFFAOYSA-N	110.156	1.376	0	50	ADAA	in-vitro
C[C@H]1CNC(C)(C)C1	1691716	AJMDMNYTTSGFEL-ZCFIWIBFSA-N	113.204	1.394	0	50	ADAA	in-vitro
O=C(O)c1ccnc(Cl)c1F	2525283	NWNWBLRKHOVSEL-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
Clc1ccc(OC[C@H]2CCN2)cn1	3959783	MKTAGSRKQIGEBH-SSDOTTSWSA-N	198.653	1.476	0	50	ADAA	in-man
CCC[C@H]1CCCC(=O)O1	4521745	FYTRVXSHONWYNE-ZETCQYMHSA-N	142.198	1.882	0	50	ADAA	endogenous,in-man
O=C(Nc1ccccc1)c1cc[nH]n1	5286379	WMZYZYFPPQOFKY-UHFFFAOYSA-N	187.202	1.662	0	50	ADAA	in-vivo
COc1c(C)cccc1O	5782648	SHESIBIEPSTHMZ-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
O=C1C[C@H](Sc2ccccc2)N1	6116153	IQVDSMUMVVBIQZ-VIFPVBQESA-N	179.244	1.625	0	50	ADAA	
Nc1ccc2c(c1)CN(C1CC1)C2	11731033	RWXUITQPIFGGEA-UHFFFAOYSA-N	174.247	1.747	0	50	ADAA	
C1CCN(CC2CCNCC2)CC1	11953314	KQUQJHZJTWYGAQ-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	
CNCc1cncc2ccccc12	12370152	PISGLKXJHQKIFN-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
On1nnc2c(Cl)cccc21	12375025	XUQBZZQPEHDPFH-UHFFFAOYSA-N	169.571	1.322	0	50	ADAA	
O[C@H](c1ccccn1)C1CCNCC1	19088774	BXDBAOURAFYYOE-NSHDSACASA-N	192.262	1.115	0	50	ADAA	in-vitro
CC[C@H](N)C(C)C	32302569	JYNQKCFJPQEXSL-LURJTMIESA-N	101.193	1.380	0	50	ADAA	in-vitro
O[C@H]1CCO[C@@H](c2ccccc2)C1	34545817	VPXLNWRTGPPGRS-WDEREUQCSA-N	178.231	1.899	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCCC(=O)CC1	38265781	HARDIFNYOCNPTL-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
O=CO[C@@H]1CCCCOCC1	45070501	VGIURLROHVUTGT-MRVPVSSYSA-N	158.197	1.119	0	50	ADAA	
Cc1cncnc1Br	59269031	LBDNAUFGRFTNFC-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
F[C@@H]1CC(F)(F)C1(F)F	71790179	CCVRBOAAPJPHKL-UWTATZPHSA-N	146.058	1.999	0	50	ADAA	
CCOC(=O)c1cn[nH]c1C1CCC1	71980852	YIDCXWARXKWUME-UHFFFAOYSA-N	194.234	1.854	0	50	ADAA	
Cc1sc(Cl)nc1C(=O)O	85224536	XQOVYTYVLXOMPR-UHFFFAOYSA-N	177.612	1.803	0	50	ADAA	in-vitro
CC(=O)c1cnc2[nH]ncc2c1	95836349	GFUNQLJFYIHSMM-UHFFFAOYSA-N	161.164	1.161	0	50	ADAA	
O=C(O)[C@H]1CC[C@H](F)CC1	100048644	IUMDEBKXOXPBEX-OLQVQODUSA-N	146.161	1.599	0	50	ADAA	in-vitro
N[C@@H]1CCC[C@H]1Nc1ccccc1	148119370	PXQWKOFRBURNCJ-GHMZBOCLSA-N	176.263	1.978	0	50	ADAA	
CC[C@H](N)[C@H]1CCCCO1	168852406	XCPXNJBVVDSZBA-JGVFFNPUSA-N	143.230	1.293	0	50	ADAA	
C[C@@H]1C[C@@H](C)CN([C@H](C)CN)C1	216064797	WGEAIYISKQEKLT-OPRDCNLKSA-N	170.300	1.312	0	50	ADAA	
Cc1cc2c(cc1N)sc(=O)n2C	238515594	NMQFHEJNXHMIEQ-UHFFFAOYSA-N	194.259	1.491	0	50	ADAA	
O=Cc1ccc(O)c(OCCF)c1	238714688	DMQDYXNGYCSXPS-UHFFFAOYSA-N	184.166	1.553	0	50	ADAA	
C[C@H](CO)OCCc1ccccc1	238855279	RFDCOTSKXUXSCX-SNVBAGLBSA-N	180.247	1.627	0	50	ADAA	
CC12CC(C(=O)O)(C1)C1(CCC1)O2	1535644964	FZTOFJPDGBUGHQ-UHFFFAOYSA-N	182.219	1.563	0	50	ADAA	
CCOC(=O)c1c(CC)noc1C	156187	JDWLDZUUTIPZHV-UHFFFAOYSA-N	183.207	1.722	0	50	ADAA	
Cc1nn(C)c(Cl)c1C=O	159843	SZRSMNYUEXXEBL-UHFFFAOYSA-N	158.588	1.194	0	50	ADAA	in-vitro
Cc1cc(NN)nc2ccccc12	332882	FLDYBLAUDDQRAB-UHFFFAOYSA-N	173.219	1.829	0	50	ADAA	in-vitro
O[C@H]1CCc2ccccc2[C@@H]1O	391949	KMQJJAOZMONGLS-UWVGGRQHSA-N	164.204	1.027	0	50	ADAA	
Oc1cccc2cnccc12	404427	CSNXUYRHPXGSJD-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	biogenic,in-vitro
CCOC(=O)[C@@H]1CCCCN1C	406995	ZICBNHLULHJETL-QMMMGPOBSA-N	171.240	1.034	0	50	ADAA	in-vitro
CC[C@@H](C)C[C@@H](C)N	1587851	YAHRDLICUYEDAU-RNFRBKRXSA-N	115.220	1.770	0	50	ADAA	in-vitro
Cc1ccc[n+]([O-])c1Cl	1692663	ZGHMADNNOPPAJO-UHFFFAOYSA-N	143.573	1.282	0	50	ADAA	in-vitro
OCc1cccc2cccnc12	2568907	BGLZVNYGUGILJU-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
CC(=O)c1cc(C=O)cs1	3130242	VKJNQKRCLQBBBZ-UHFFFAOYSA-N	154.190	1.763	0	50	ADAA	in-vitro
C[S@@](=O)c1ccc(C(=O)O)cc1	4205246	DTKRTQFUPNGBLZ-LBPRGKRZSA-N	184.216	1.122	0	50	ADAA	
C=CC(=O)Nc1ccc(C(=O)O)cc1	5192733	MNIDYHCRWJBKLX-UHFFFAOYSA-N	191.186	1.509	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCCN1Cc1ccco1	8699080	XXBKDCCAYJJCBB-SECBINFHSA-N	195.218	1.329	0	50	ADAA	
c1ccc(OC[C@@H]2CNCCO2)cc1	11587384	OFBLNBCFCXAZGW-NSHDSACASA-N	193.246	1.054	0	50	ADAA	in-vitro
Nc1ccnc2[nH]ccc12	14401132	RCWISWVYKNLXHC-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
CC(=O)C1Cc2ccccc2C1	16124989	TYYCRMLBQARGGU-UHFFFAOYSA-N	160.216	1.990	0	50	ADAA	
C[C@H]1CCC[C@H](C)N1N	19167628	UAHWWAIVYPJROV-BQBZGAKWSA-N	128.219	1.123	0	50	ADAA	in-vitro
Cc1nc(CCC(=O)O)cs1	20440722	SPBAABAULWQNHB-UHFFFAOYSA-N	171.221	1.469	0	50	ADAA	in-vitro
CCc1ccccc1O[C@@H](C)C(N)=O	20487974	OVNGIDUCGPEMIE-QMMMGPOBSA-N	193.246	1.502	0	50	ADAA	
CNc1ccc(F)cc1N	26515332	KCHBRCYJSKZXHY-UHFFFAOYSA-N	140.161	1.450	0	50	ADAA	in-vitro
CC(C)(O)C(=O)OCc1ccccc1	34185388	KLUBEEQODOBJQB-UHFFFAOYSA-N	194.230	1.501	0	50	ADAA	in-vitro
CC1CCN(C[C@H]2CCCCN2)CC1	38971060	VEHLLUFXJVRZFT-GFCCVEGCSA-N	196.338	1.860	0	50	ADAA	
c1cnc(C2CC2)nc1	39053080	CPCVDCYAKMUIKW-UHFFFAOYSA-N	120.155	1.354	0	50	ADAA	
COc1ncc(C)cc1C(C)=O	39961298	MBTAXUKIVJGYNZ-UHFFFAOYSA-N	165.192	1.601	0	50	ADAA	in-vitro
CCOC(=O)c1cc(N)c(C)c(F)c1	42289836	SQVYXIRWFLXDKS-UHFFFAOYSA-N	197.209	1.893	0	50	ADAA	
O=S(=O)(O)c1cc2ccccc2o1	71622156	LFQDZSZMCJKAHG-UHFFFAOYSA-N	198.199	1.680	0	50	ADAA	
CCOC(=O)c1cc(Cl)[nH]n1	72190597	WXRAGHWFXPRSLV-UHFFFAOYSA-N	174.587	1.240	0	50	ADAA	in-vitro
C[C@@]12CC[C@@H]3C[C@]1(C(=O)O)OC[C@]32C	106902591	RTPVZSXBXIHRFM-CZULRBLNSA-N	196.246	1.666	0	50	ADAA	
CC(C)(C)C12CC([C@@H](N)C(=O)O)(C1)C2	137318766	XBJQYDXDUULPKW-ARTQYDKTSA-N	197.278	1.615	0	50	ADAA	
COc1cccc([C@H](C)O)n1	148228009	IFPVRGLUSHTEFJ-LURJTMIESA-N	153.181	1.144	0	50	ADAA	
COC(=O)[C@H]1Cc2cc(C)ccc2O1	196532728	IQEDYGOEXHXIOB-SNVBAGLBSA-N	192.214	1.472	0	50	ADAA	
CC(C)(C)c1nnc2n1CCCC2	202800821	DTMWRZZFTBZMNM-UHFFFAOYSA-N	179.267	1.912	0	50	ADAA	
CC[C@H]1CCCCN1C[C@H]1CCNC1	247722322	BKQGLRKYQKWJGE-RYUDHWBXSA-N	196.338	1.860	0	50	ADAA	
CN(Cc1ccn(C)n1)C1CCCC1	253393466	WCJVKDIBTLCCRF-UHFFFAOYSA-N	193.294	1.795	0	50	ADAA	
Nc1ncc([C@@H]2CCCCO2)s1	259680715	JDMNCRZZDDUUSY-LURJTMIESA-N	184.264	1.967	0	50	ADAA	
NC[C@H]1CCCC2(CCC2)[C@H]1O	1535642620	WRIGIFGJRYXVLO-BDAKNGLRSA-N	169.268	1.276	0	50	ADAA	
COCC(=O)Nc1cccc(C)c1C	210485	UCIKCXHLKAUUNL-UHFFFAOYSA-N	193.246	1.888	0	50	ADAA	
Cc1cccc(C(=O)O)n1	336720	LTUUGSGSUZRPRV-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
Cc1cc2nc(CCO)[nH]c2cc1C	394033	ANXOROSZGFVMLW-UHFFFAOYSA-N	190.246	1.715	0	50	ADAA	in-vitro
Cc1ccccc1N1C(=O)CNC1=O	406030	QUGHRECTXGOVEQ-UHFFFAOYSA-N	190.202	1.051	0	50	ADAA	
COC(=O)CC(=O)c1ccc(C)cc1	1596878	BIKPAXOCIFGWRJ-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	
OC1Cc2ccccc2C1	1758758	KMGCKSAIIHOKCX-UHFFFAOYSA-N	134.178	1.146	0	50	ADAA	in-vitro
Cn1cc(C=O)c(-c2ccccc2)n1	2540108	WJSFPCDQTDLOPK-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
CCc1cnc(C(=O)O)c(C(=O)O)c1	2545270	MTAVBTGOXNGCJR-UHFFFAOYSA-N	195.174	1.040	0	50	ADAA	
O=Cc1ccco1	3861345	HYBBIBNJHNGZAN-UHFFFAOYSA-N	96.085	1.092	0	50	ADAA	endogenous,in-man
Nc1ccc2c(c1)OCCO2	3861393	BZKOZYWGZKRTIB-UHFFFAOYSA-N	151.165	1.040	0	50	ADAA	in-vitro
N=C1NC(=O)/C(=C\c2ccco2)S1	4357465	NCXZSLKNRQCDMA-GQCTYLIASA-N	194.215	1.418	0	50	ADAA	
S=c1[nH]cc[nH]1	4529297	OXFSTTJBVAAALW-UHFFFAOYSA-N	100.146	1.072	0	50	ADAA	in-vitro
CNCc1nc(C)oc1C	5177595	KRRLPXDQADCHQZ-UHFFFAOYSA-N	140.186	1.011	0	50	ADAA	
O=Cc1ccc(-c2cc[nH]n2)s1	6666972	MUTMFFPAHUERBK-UHFFFAOYSA-N	178.216	1.951	0	50	ADAA	
Cc1[nH]c2ccccc2c(=O)c1CO	8700883	VWARRHBGWZRBFK-UHFFFAOYSA-N	189.214	1.329	0	50	ADAA	
Cn1ccc2ccc(CO)cc21	12370285	YDMPSBJXPPXTCM-UHFFFAOYSA-N	161.204	1.671	0	50	ADAA	in-vitro
Brc1cnc2n1CCC2	16124762	PDWIPFQOYQLXTK-UHFFFAOYSA-N	187.040	1.592	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCc2cc(F)ccc2O1	19616003	ZNJANLXCXMVFFI-SECBINFHSA-N	196.177	1.604	0	50	ADAA	in-vitro
Cc1cc[nH]c(=O)c1Br	21981966	DDRFLSCTQJTMAA-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
O=C(O)c1ccc2ncncc2c1	39120884	WWABBFPTGJZEDN-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
C[C@H](O)Cn1ccc(C(F)(F)F)n1	43298922	LFKCCYLSAIQNKN-YFKPBYRVSA-N	194.156	1.283	0	50	ADAA	
NC(c1ccco1)c1ccco1	43606784	BONKAHXQIBSZBM-UHFFFAOYSA-N	163.176	1.921	0	50	ADAA	in-vitro
O=Cc1cc2cnccc2[nH]1	45328794	HHKFHQWRPIALDR-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CCCCOC(=O)[C@H]1CCC[C@H](C)N1	55501713	SEYMEYGDCXZWRB-VHSXEESVSA-N	199.294	1.860	0	50	ADAA	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@H]2O	57989250	AYEOSGBMQHXVER-AZQAYCESSA-N	170.252	1.164	0	50	ADAA	
O=C(O)c1cccc2scnc12	82871087	XBFRQODQXBMILB-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
CCOC(=O)c1n[nH]c2ncccc12	89224594	UWPBZBGGTNNWDP-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	
c1coc(CSC2=NCCN2)c1	96027254	YQOMUMPZBKRVGW-UHFFFAOYSA-N	182.248	1.472	0	50	ADAA	
C[C@@H](N)c1cncc(Cl)c1	104451787	HVGKGOMAGDQVDC-RXMQYKEDSA-N	156.616	1.755	0	50	ADAA	
OCc1cc(O)cc(F)c1	125906488	GSCWZZPSUZGTMV-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	in-vitro
CN(C)CCc1ccc2c(c1)OCO2	196387010	GWQGGJKNIBZRAG-UHFFFAOYSA-N	193.246	1.519	0	50	ADAA	
COc1cccc2oc(=O)cc(O)c12	199269868	LFFCJEOKCYTBDD-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	
CCOC(=O)CC(=O)C(C)(F)F	224562587	WRSWARHQCMVKFP-UHFFFAOYSA-N	180.150	1.164	0	50	ADAA	
Cc1ccc(F)c(F)c1C(N)=O	231374700	FPMLCWSWIOGHLA-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
COC(=O)N1[C@H]2[C@H](C)C=C[C@@H](C)[C@H]21	254507371	NFPXPVFVDZYKEQ-MUSVHDJZSA-N	181.235	1.648	0	50	ADAA	
CC1(C)CNC[C@@H]1c1cc[nH]n1	536950393	HLAHYGZHHQNMAA-SSDOTTSWSA-N	165.240	1.123	0	50	ADAA	
O[C@H]1CC[C@H]1COCc1ccccc1	575447781	UVPHYUXOZOKSCJ-RYUDHWBXSA-N	192.258	1.974	0	50	ADAA	
Cc1cccc(C)c1NS(C)(=O)=O	53873	CLMPXVSJALKBTQ-UHFFFAOYSA-N	199.275	1.675	0	50	ADAA	
COC(=O)COc1ccc(OC)cc1	80449	BSXSJYBBILQLAS-UHFFFAOYSA-N	196.202	1.247	0	50	ADAA	biogenic
CCOC(=O)[C@H]1CCCC[C@H]1N	332579	VODUKXHGDCJEOZ-JGVFFNPUSA-N	171.240	1.067	0	50	ADAA	
c1cncc(-c2ncon2)c1	493973	LNWPAUJTTQZVKC-UHFFFAOYSA-N	147.137	1.132	0	50	ADAA	
CC(=O)Nc1ccc(C(=O)O)cc1O	1726450	WEMQDIKMQHBQIC-UHFFFAOYSA-N	195.174	1.049	0	50	ADAA	in-vitro
CC(=O)Cc1ccc2c(c1)OCO2	1747237	XIYKRJLTYKUWAM-UHFFFAOYSA-N	178.187	1.547	0	50	ADAA	in-vitro
CCC[C@](C)(O)CC	2034525	KYWJZCSJMOILIZ-SSDOTTSWSA-N	116.204	1.948	0	50	ADAA	
CCCC[C@@H](C)C(=O)O	2037749	CVKMFSAVYPAZTQ-ZCFIWIBFSA-N	130.187	1.897	0	50	ADAA	endogenous,in-man
O=C(O)[C@H](F)c1ccccc1	2140958	ATPPNMLQNZHDOG-SSDOTTSWSA-N	154.140	1.782	0	50	ADAA	in-vitro
O=C(O)CCC(=O)c1cccc(F)c1	2378664	HHVYNFFVNGZSNG-UHFFFAOYSA-N	196.177	1.873	0	50	ADAA	in-vitro
C/C=C/C(=O)OCC(F)(F)F	2525291	ONXSXFVUGJKVRW-NSCUHMNNSA-N	168.114	1.668	0	50	ADAA	in-vitro
Cc1cc(N)n(Cc2cccs2)n1	4575263	FOEIWTDMPBFADW-UHFFFAOYSA-N	193.275	1.884	0	50	ADAA	
CCOC(=O)CCc1cccc(N)c1	5316724	CUNKFKQHEJGIIB-UHFFFAOYSA-N	193.246	1.765	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cc2[nH]ncc12	14983835	HLNVECDTQXVGPS-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
C[C@@H]1CCc2n[nH]cc2C1	18560212	PNHHYYYKTVHQTI-ZCFIWIBFSA-N	136.198	1.535	0	50	ADAA	in-vitro
Cc1ccc(CN2CCNCC2)s1	19737250	ILYCCUORILQOFP-UHFFFAOYSA-N	196.319	1.462	0	50	ADAA	
C[C@H](O)CCc1ccc2c(c1)OCO2	20030832	VJZXAIJPTHVTCG-QMMMGPOBSA-N	194.230	1.729	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(Cl)cc1N	20156107	UPJKRJFMMWCSOH-UHFFFAOYSA-N	198.653	1.624	0	50	ADAA	in-vitro
Cn1ncc2cccc(CO)c21	30677741	DNRBEEHECQQHAI-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
COC(=O)[C@@H](O)CCc1ccccc1	34427781	VBYOZNMHXQWSJY-JTQLQIEISA-N	194.230	1.153	0	50	ADAA	
N=C(N)CC1CCC1	78724321	HMLWAPVTRFSLCX-UHFFFAOYSA-N	112.176	1.113	0	50	ADAA	in-vitro
COc1ccnc(Cl)c1C=O	89157610	BDKGCVNNWDEUKG-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
OCc1cc2ncccc2[nH]1	95630926	NASWAERXWIHATE-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1C=C[C@H]2CC[C@H]1C2	101143694	DGZKYILIYJVGCB-KXUCPTDWSA-N	166.220	1.904	0	50	ADAA	
O[C@H]1C[C@@H](c2ccccc2)C1	116702770	BLLLZEOPEKUXEG-MGCOHNPYSA-N	148.205	1.925	0	50	ADAA	
COc1cc(Cl)c(OC)nn1	140654855	RQKAUHCNLNWUOO-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	
CC1=NO[C@](O)(c2ccccc2)[C@@H]1C	206525136	CUSSOPOFXOWOJO-KCJUWKMLSA-N	191.230	1.874	0	50	ADAA	
NC[C@@H]1COCc2ccccc21	217539319	AIIAQNXKUOPDIY-SECBINFHSA-N	163.220	1.259	0	50	ADAA	
CCOC(=O)N(C#N)C(=O)OCC	238263687	MQULXGBGSVZSSN-UHFFFAOYSA-N	186.167	1.082	0	50	ADAA	
C1CC([C@@H]2CSCCN2)C1	258466872	HSGUAKRNPCWPOZ-QMMMGPOBSA-N	157.282	1.492	0	50	ADAA	
NCCC[C@@H]1CC1(F)F	575494028	TYTCYASINZODPO-RXMQYKEDSA-N	135.157	1.381	0	50	ADAA	
CC(C)[C@@H]1C[C@@]2(O)O[C@@]1(O)C[C@@H]2C	820729014	VKIWUMMASSJITR-QEYWKRMJSA-N	186.251	1.096	0	50	ADAA	
Cc1cc2[nH]ccc2cc1C(N)=O	1857775486	FUONJOIEFJFKKL-UHFFFAOYSA-N	174.203	1.575	0	50	ADAA	
Cc1ccc(C)c([C@@H](N)CC(=O)O)c1	54335	ORBDRZAPRLVKDA-JTQLQIEISA-N	193.246	1.778	0	50	ADAA	in-vitro
Nc1cccc2cn[nH]c12	112557	OTFFCAGPSWJBDK-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
O=C(O)c1cccc2nccnc12	266930	QLZNISOPACYKOR-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
N[C@H](CO)C12CC3CC(CC(C3)C1)C2	289773	HBUUJKSRVMGCEK-LTMLNTECSA-N	195.306	1.522	0	50	ADAA	
C[C@@H]1CC(=O)N(c2ccccc2)N1	295009	NSVAOQFPUMLQNO-MRVPVSSYSA-N	176.219	1.316	0	50	ADAA	
C[C@@H](O)C(Cl)(Cl)Cl	1722613	HCMBPASAOZIEDZ-UWTATZPHSA-N	163.431	1.737	0	50	ADAA	in-vitro
COc1cccc2c1NC(=O)C2	2577879	APQCUXBFROFCOM-UHFFFAOYSA-N	163.176	1.190	0	50	ADAA	in-vitro
c1cc(C2CC2)n[nH]1	4291288	TXWDVWSJMDFNQY-UHFFFAOYSA-N	108.144	1.287	0	50	ADAA	in-vitro
C[C@@H]1Cc2cccc(O)c2C(=O)O1	4521655	KWILGNNWGSNMPA-ZCFIWIBFSA-N	178.187	1.494	0	50	ADAA	biogenic,in-vitro
Oc1ccc2cnccc2c1	5843660	GPVPDRHTRGTSIH-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(Cl)cc1	6179089	LTADIWWYTXOETE-UHFFFAOYSA-N	183.638	1.629	0	50	ADAA	in-vitro
Oc1ccc2cccc(O)c2n1	13543254	ZXZKYYHTWHJHFT-UHFFFAOYSA-N	161.160	1.646	0	50	ADAA	endogenous,in-vitro
CS(=O)(=O)NCC1CCCCC1	13948941	LACYKGCWGLGUQE-UHFFFAOYSA-N	191.296	1.116	0	50	ADAA	
c1ccc(-n2cccn2)nc1	16698316	XXTPHXNBKRVYJI-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	in-vitro
CCC[C@H](C)N1CCNCC1	22465942	QTPGFCVQPIPHFA-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	in-vitro
c1cc2scnc2cn1	32174008	FIPLAFRCDDWERW-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	in-vitro
COC1CN(C(=O)OC(C)(C)C)C1	39090308	ZENIBVFXWKRVMK-UHFFFAOYSA-N	187.239	1.252	0	50	ADAA	
CC(C)[C@@H]1CCCNC1	42383624	FKEYLVBZOQMOOV-MRVPVSSYSA-N	127.231	1.642	0	50	ADAA	in-vitro
O=C1CC(C(=O)O)(c2ccccc2)C1	68590792	CBTBZTPIJYOBQV-UHFFFAOYSA-N	190.198	1.372	0	50	ADAA	in-vitro
Cc1cnc2c(c1)CCC[C@@H]2C(N)=O	71774375	KDCUJIVABVWMSY-VIFPVBQESA-N	190.246	1.295	0	50	ADAA	
O=C1N[C@@H]2[C@@H]1CCCC[C@@H]1C[C@H]21	71785455	BUUVFWUAISPEDW-RYPBNFRJSA-N	165.236	1.311	0	50	ADAA	
CC(C)NC(=O)c1ccc(O)cc1F	75907519	UFYDFUCKSHLABV-UHFFFAOYSA-N	197.209	1.670	0	50	ADAA	
COC(=O)c1cc(C)cc(C=O)c1	95764441	RMGPYDHLSLAPCD-UHFFFAOYSA-N	178.187	1.594	0	50	ADAA	
CCNc1ccc(O)nc1	146416037	CTGXECBGCLPUMK-UHFFFAOYSA-N	138.170	1.219	0	50	ADAA	
C[C@@H]1COc2ccccc2[C@@H]1C(=O)O	168111957	TWCPHIMFILAPOL-GMSGAONNSA-N	192.214	1.883	0	50	ADAA	
FC(F)(F)c1cnc2[nH]nnc2c1	238513349	JUPFWTVYSFXESU-UHFFFAOYSA-N	188.112	1.372	0	50	ADAA	
CC(=O)OC[C@@H]1C[C@@H]2O[C@H]2C[C@H]1C	254392084	OOLNWDDAWUWWTK-CUJWVEQBSA-N	184.235	1.363	0	50	ADAA	
O=C1CC2(CCC(F)(F)CC2)CN1	306937365	KZFWNSLRJWOZJY-UHFFFAOYSA-N	189.205	1.702	0	50	ADAA	
Cc1cc(CO)c(C2CC2)nn1	685944056	CAVJPHRXRHWIIM-UHFFFAOYSA-N	164.208	1.155	0	50	ADAA	
C=CC(=O)N[C@@H]1CN(C(C)C)C[C@H]1C	1875366448	KVVVAUHFDYLMSZ-NXEZZACHSA-N	196.294	1.017	0	50	ADAA	
CC(C)Oc1ccc(NC(N)=O)cc1	185288	PJOCMQUXXAJFKU-UHFFFAOYSA-N	194.234	1.964	0	50	ADAA	
CCCC(=O)[C@H]1C(=O)C=C(C)OC1=O	283073	ZBZPXCSVZBFCKW-VIFPVBQESA-N	196.202	1.002	0	50	ADAA	
CCOC(=O)[C@@H]1CCCC[C@@H]1N	332584	VODUKXHGDCJEOZ-SFYZADRCSA-N	171.240	1.067	0	50	ADAA	in-vitro
COC(=O)c1ccccc1S	389704	BAQGCWNPCFABAY-UHFFFAOYSA-N	168.217	1.762	0	50	ADAA	in-vitro
COc1ccc(C[C@H](C)N)cc1	403035	NEGYEDYHPHMHGK-QMMMGPOBSA-N	165.236	1.585	0	50	ADAA	in-man
CCOC(=O)[C@H]1OC12CCCCC2	490564	MARQMDSVINDKRX-MRVPVSSYSA-N	184.235	1.651	0	50	ADAA	biogenic
C[C@@]1(CO)COC(c2ccccc2)=N1	1431491	AMAGYPIRQVGAAS-LLVKDONJSA-N	191.230	1.214	0	50	ADAA	
CCCC(=O)OCC(C)C	1599553	RGFNRWTWDWVHDD-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
CC[C@H](O)C(C)(C)C	1675732	HMSVXZJWPVIVIV-LURJTMIESA-N	116.204	1.803	0	50	ADAA	in-vitro
O=C1CCC[C@@H]2C[C@H]12	1722321	CINFRRXNDRBHMD-RITPCOANSA-N	110.156	1.376	0	50	ADAA	in-vitro
Cc1ccc(C)c(S(C)(=O)=O)c1	2511094	WDIWSBKKOOKBJR-UHFFFAOYSA-N	184.260	1.707	0	50	ADAA	
COC(=O)c1cc(F)ccc1C	2559318	VXFMZNALKZLCBN-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
NNc1ccnc2c(F)cccc12	2564389	YOBSSNXGCCGRTO-UHFFFAOYSA-N	177.182	1.660	0	50	ADAA	in-vitro
OCc1ccnc(Cl)c1	3883974	UDDVPFLXGOBESH-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
CC[C@@H](C(N)=O)C1=CCCCC1	4577174	MSDOXFHQTUSTHZ-SECBINFHSA-N	167.252	1.998	0	50	ADAA	in-vitro
COC(=O)c1n[nH]c2ccccc12	6507037	KWTCVAHCQGKXAZ-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
O=C(c1ccccc1)[C@@H]1CCCNC1	11630719	TXXOWSICLRODES-LLVKDONJSA-N	189.258	1.869	0	50	ADAA	in-vitro
C1CC2(CN1)SCCS2	15042700	RSZGQXYMUGKTME-UHFFFAOYSA-N	161.295	1.156	0	50	ADAA	in-vitro
CNCc1ccccc1CN(C)C	19090154	PSSOVGAKCZAFMG-UHFFFAOYSA-N	178.279	1.468	0	50	ADAA	
CC(C)c1nc(Br)no1	33834948	WIDCHCHGUKABLQ-UHFFFAOYSA-N	191.028	1.956	0	50	ADAA	in-vitro
CC1=NCCCS1	34454768	AALPXEOFCZUTEP-UHFFFAOYSA-N	115.201	1.542	0	50	ADAA	
CC1=C[C@](C)(C(N)=O)CC1	39063787	JDUDTFDYQYMFCR-MRVPVSSYSA-N	139.198	1.218	0	50	ADAA	
COc1ccncc1C(C)=O	39069539	NTAMQFNLCLRRDR-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
COC(=O)c1cc(F)ccn1	47202392	WVUMSXSSXWAGJM-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	
Cn1ncc2cccc(C(=O)O)c21	66322786	APWKGIDYINRPKW-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
N[C@H]1CC[C@@H](N2CCCCC2)CC1	100468690	CFRUILQUHZWJIG-XYPYZODXSA-N	182.311	1.742	0	50	ADAA	
O=[S@@](O)c1cc(F)c(F)c(F)c1	125981767	YUHFYFFFPGHEPF-UHFFFAOYSA-N	196.149	1.685	0	50	ADAA	
N[C@@H]1CCC[C@@H]1Nc1ccccc1	148118975	PXQWKOFRBURNCJ-MNOVXSKESA-N	176.263	1.978	0	50	ADAA	
Nc1c(F)c(Cl)nc2ccnn12	149974575	OVCHFXFAEOICMD-UHFFFAOYSA-N	186.577	1.104	0	50	ADAA	
C[S@](=N)(=O)Cc1ccccc1	196417940	JXKMYUBHKRRYKP-NSHDSACASA-N	169.249	1.863	0	50	ADAA	
CCN1C[C@H](C)C(=O)C[C@H]1C	249693028	NIJTYYIKYWTEQR-JGVFFNPUSA-N	155.241	1.306	0	50	ADAA	
C[C@H]1CNCC[C@H]1CCC(=O)O	299805633	YMVSWRONJXOQPB-JGVFFNPUSA-N	171.240	1.097	0	50	ADAA	
NC[C@@]1(CO)CC[C@@H]1c1ccccc1	1857778008	FSJSBEJZFHLOHT-VXGBXAGGSA-N	191.274	1.501	0	50	ADAA	
CCc1ccc(C(=O)O)nc1	333755	SHCDHIRSCJOUBW-UHFFFAOYSA-N	151.165	1.342	0	50	ADAA	in-vitro
CN(C)c1ccc(C(=O)O)c(O)c1	394833	SJIDPEUJSIWFAE-UHFFFAOYSA-N	181.191	1.156	0	50	ADAA	
C[C@@H](/C=C/c1ccccc1)NC(N)=O	436951	HIOJOGVCRSGDRQ-FLOXNTQESA-N	190.246	1.757	0	50	ADAA	
CN1CCCCC1	1640941	PAMIQIKDUOTOBW-UHFFFAOYSA-N	99.177	1.102	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(c1)OCCO2	3750721	BVRNERFWPQRVJB-UHFFFAOYSA-N	194.186	1.085	0	50	ADAA	in-vitro
CN(CCCN)Cc1ccccc1	4207346	LZQYISZOMMPPIP-UHFFFAOYSA-N	178.279	1.467	0	50	ADAA	in-vitro
CCc1ccc(CNCCOC)cc1	4700582	SGJFUYWQUDFJDW-UHFFFAOYSA-N	193.290	1.985	0	50	ADAA	in-vitro
NC1(COc2ccc(F)cc2)CC1	12374629	YZFYJWQFJPVSIF-UHFFFAOYSA-N	181.210	1.696	0	50	ADAA	
Cc1nc(N)sc1Br	15021509	XZYIDZIGJVUTKE-UHFFFAOYSA-N	193.069	1.796	0	50	ADAA	in-vitro
N[C@H](c1ccncc1)C1CC1	17786879	RCNXRRXXFSTRFI-VIFPVBQESA-N	148.209	1.491	0	50	ADAA	
Cc1cc(N)n(CCC(C)C)n1	19090088	WHTGOVCAWBYHEX-UHFFFAOYSA-N	167.256	1.820	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](N(C)CCN(C)C)C1	19642228	DLTSRPPQOXORJH-WDEREUQCSA-N	184.327	1.668	0	50	ADAA	
CC(=O)N1CCc2c(O)cccc21	40434604	MOCNHZXRXZCZKR-UHFFFAOYSA-N	177.203	1.301	0	50	ADAA	
COc1cnnc(Cl)c1	40448767	XLGRINRFBNCHQS-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	
Cc1cc(F)ncc1CO	90413226	COAPZEDGSMQURO-UHFFFAOYSA-N	141.145	1.021	0	50	ADAA	in-vitro
CC(C)c1cccc(=O)c(O)c1	95911093	FUWUEFKEXZQKKA-UHFFFAOYSA-N	164.204	1.876	0	50	ADAA	endogenous,in-man
c1ccc2c(c1)[C@H]1CNC[C@H]2C1	100041444	COMHUAMOJSTCMM-RKDXNWHRSA-N	159.232	1.861	0	50	ADAA	in-vitro
O=Cc1csc(C2OCCO2)c1	142537822	HYPDLKNPIOJKOK-UHFFFAOYSA-N	184.216	1.606	0	50	ADAA	
C[C@]12CC(=O)CC[C@H]1C2	143794804	UAUPTAVQQXHYHZ-XPUUQOCRSA-N	124.183	1.766	0	50	ADAA	
CNC(=O)NOCc1ccc(F)cc1	225581536	CPEOHQFFQXLUJG-UHFFFAOYSA-N	198.197	1.186	0	50	ADAA	
O=c1[nH]c(C(F)F)nc2ccccc12	238662867	GUGTXKFOYGDRGY-UHFFFAOYSA-N	196.156	1.861	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]43	245228389	UVQMPEZREOJXGW-GIXZHHPNSA-N	164.204	1.219	0	50	ADAA	
CCc1cc(-c2nc(C)no2)n[nH]1	307334003	FSGHCXFFFAOTOT-UHFFFAOYSA-N	178.195	1.331	0	50	ADAA	
C[C@@H]1C[C@H](Nc2ncccc2F)CO1	335441237	REVTZVXZXJYGIK-SFYZADRCSA-N	196.225	1.810	0	50	ADAA	
CCNc1ccc(CC(=O)O)cc1N	675067735	LZBSBCQJJPZHNC-UHFFFAOYSA-N	194.234	1.328	0	50	ADAA	
C[C@@]12CC[C@@](C)(CN1)C2	1857784874	QRJWXXAUWKEAJQ-SFYZADRCSA-N	125.215	1.539	0	50	ADAA	
CC(C)CCC(=O)O	391113	FGKJLKRYENPLQH-UHFFFAOYSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
COC(=O)[C@H]1Cc2ccccc2C1=O	401386	YBKCOFSJGXNOKP-VIFPVBQESA-N	190.198	1.215	0	50	ADAA	in-vitro
CC(C)NCCCCCO	1685545	UEXRIBOEINFZJS-UHFFFAOYSA-N	145.246	1.147	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(O)c(C)c1	1747085	AVIDZQVUWISHES-UHFFFAOYSA-N	165.192	1.659	0	50	ADAA	
Cc1cccc2sc(NN)nc12	2455643	DYWNRVWOUASMDT-UHFFFAOYSA-N	179.248	1.890	0	50	ADAA	
O=c1[nH]c2ccccc2cc1O	9592675	BERPCVULMUPOER-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	in-vitro
CCCc1cn[nH]c1	13547622	YAXKXMVDJJMGRY-UHFFFAOYSA-N	110.160	1.362	0	50	ADAA	in-vitro
C[C@H]1CCCCN1C[C@@H](C)O	15442161	SJVZIMJRRLNDLA-DTWKUNHWSA-N	157.257	1.242	0	50	ADAA	
C[C@@H](CO)N1CCCC[C@@H]1C	15635672	UCTLHKSQISSPFT-IUCAKERBSA-N	157.257	1.242	0	50	ADAA	in-vitro
Cc1cc(C(=O)C(=O)O)c(C)s1	16607052	CBROQZZNEVVEPQ-UHFFFAOYSA-N	184.216	1.632	0	50	ADAA	
CCCCc1cc(=O)[nH]c(=S)[nH]1	16857690	IDHIMFNQCHMJTF-UHFFFAOYSA-N	184.264	1.775	0	50	ADAA	
Oc1ccccc1S	19597470	VMKYTRPNOVFCGZ-UHFFFAOYSA-N	126.180	1.681	0	50	ADAA	in-vitro
C[C@H](NCc1cccc(F)c1)C(=O)O	19787700	LEVMPCLFKMFMNU-ZETCQYMHSA-N	197.209	1.388	0	50	ADAA	in-vitro
Cc1cccnc1N(C)C	32133677	VYZOGOFUXPZLKI-UHFFFAOYSA-N	136.198	1.456	0	50	ADAA	in-vitro
COc1cccc(C2(N)CC2)c1	33487138	QOUFBHVWPGAWAG-UHFFFAOYSA-N	163.220	1.643	0	50	ADAA	in-vitro
Cc1cc(C)c(C=O)cn1	34241192	NXNMBOWNWKPVGP-UHFFFAOYSA-N	135.166	1.511	0	50	ADAA	
CCOC(=O)c1ccn(C)c1C	38888729	GDHXZQNQHWTMCM-UHFFFAOYSA-N	167.208	1.510	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CNCCN2)c(F)c1	71507685	ARFSPDSLFPKSOM-JTQLQIEISA-N	198.216	1.199	0	50	ADAA	
CCOC(=O)NC(=S)n1cccc1	71774280	HDSOYSMLJVEQBL-UHFFFAOYSA-N	198.247	1.367	0	50	ADAA	
COc1ccc([C@@H](O)C(F)F)cc1	83141670	ISFCVJGNLBFSOB-MRVPVSSYSA-N	188.173	1.994	0	50	ADAA	
N[C@@H]1CCC[C@@H](OC(F)F)C1	158851389	USDBMIDEVGRNIN-PHDIDXHHSA-N	165.183	1.496	0	50	ADAA	in-vitro
CSc1nc(C)c2cn[nH]c2n1	206025933	JMIOFTUVEJZTSK-UHFFFAOYSA-N	180.236	1.383	0	50	ADAA	
COC(=O)[C@H](CN)CC(C)(C)C	231284238	CPXGMENELGMVCF-ZETCQYMHSA-N	173.256	1.171	0	50	ADAA	
CC12[C@H]3C(C[C@H]4C[C@H]41)[C@@H]32	257355536	BCXBGPHFIQEERC-JTFVAESQSA-N	120.195	1.908	0	50	ADAA	
CCN1c2ccccc2NS1(=O)=O	521399635	ADAYVPNTCLDKIV-UHFFFAOYSA-N	198.247	1.183	0	50	ADAA	
O=C(O)c1cc2ccc(O)nc2s1	694973822	ZZPYHAYDROMIKL-UHFFFAOYSA-N	195.199	1.700	0	50	ADAA	
C=CC(=O)N1CC[C@H]([C@@H]2CCOC2)C1	863970180	CQIOHXWOSKDGIV-VHSXEESVSA-N	195.262	1.057	0	50	ADAA	
C=CC(=O)N[C@H]1CCS[C@H](C)C1	885487677	DOBMNAJLTNCNQB-SFYZADRCSA-N	185.292	1.573	0	50	ADAA	
COC1(C(F)(F)CN)CCCC1	1772716014	IMCWJDIGDFYAFU-UHFFFAOYSA-N	179.210	1.540	0	50	ADAA	
CC(C)NC1=NC[C@H]2CC[C@@H](C)CN12	2325801351	CVQBIYDZGOUSHQ-NXEZZACHSA-N	195.310	1.455	0	50	ADAA	
CN1Cc2ccccc2C[C@@H]1C(=O)O	812781	SKFOSDNQLGCEHM-SNVBAGLBSA-N	191.230	1.128	0	50	ADAA	biogenic,in-vitro
CC1(CO)CCCCC1	1420477	UUBPRIUBEQJUQL-UHFFFAOYSA-N	128.215	1.949	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1OCCCO2	2510524	XUXFXVMZIJMUIO-UHFFFAOYSA-N	194.186	1.546	0	50	ADAA	
Cc1ccc(N)cc1	4774057	RZXMPPFPUUCRFN-UHFFFAOYSA-N	107.156	1.577	0	50	ADAA	in-vitro
CNC(=O)COc1cccc(Cl)c1	5510419	UPKHMLHHNSPSCT-UHFFFAOYSA-N	199.637	1.465	0	50	ADAA	
COc1cccc(Cl)c1C(N)=O	5734118	AYESZTWSOJJJLT-UHFFFAOYSA-N	185.610	1.448	0	50	ADAA	in-vitro
CNCCOc1cccc(F)c1	10283253	WFOXAIJLPLVEMI-UHFFFAOYSA-N	169.199	1.424	0	50	ADAA	in-vitro
Cc1ccc(N2CC[C@H](CN)C2)cc1	11891500	CNANGROEDVCAFZ-LLVKDONJSA-N	190.290	1.780	0	50	ADAA	in-vitro
CCOC(=O)c1cc(Cl)ccn1	14982483	MXEIFGRJRCYUDJ-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	
CC(C)(N)C1CC1	19682453	OOXIEUXBOSSXJM-UHFFFAOYSA-N	99.177	1.134	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CC2	22013196	OIVKWICRTVJWFO-UHFFFAOYSA-N	132.162	1.598	0	50	ADAA	in-vitro
CCOC(=O)c1ccn(C(C)C)n1	26547076	OOSYBDIVLBCQCU-UHFFFAOYSA-N	182.223	1.641	0	50	ADAA	
CCOC(=O)c1ccnc(OC)c1	34122852	VGDZPGBZLGNFBF-UHFFFAOYSA-N	181.191	1.267	0	50	ADAA	in-vitro
C[C@H]1CCCN([C@@H](C)CC(=O)O)C1	35751424	MLOBZWDEVQJGKJ-IUCAKERBSA-N	185.267	1.582	0	50	ADAA	
Cc1cc(C)n(CC(C)(C)O)n1	37694434	OOMGWURBDGQCTM-UHFFFAOYSA-N	168.240	1.271	0	50	ADAA	
COc1c(F)cccc1CO	39088683	QTKGVZYJECZACB-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
C1CCN(C[C@H]2CCCN2)CC1	39141169	MYIDBVVEYLMRSS-SNVBAGLBSA-N	168.284	1.224	0	50	ADAA	in-vitro
Nc1nc(Cl)ncc1Cl	42684510	HISNGTFIGFWFCQ-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
COC(=O)c1occc1OC	43199173	UTCOLIZXFHWSOJ-UHFFFAOYSA-N	156.137	1.075	0	50	ADAA	
Cc1ccccc1CNC#N	52832477	VJZAEENNIHROPH-UHFFFAOYSA-N	146.193	1.566	0	50	ADAA	
O=C1CCN(Cc2ccccc2)CC1	53178479	SJZKULRDWHPHGG-UHFFFAOYSA-N	189.258	1.852	0	50	ADAA	in-vitro
Cc1c(O)ccc2c1COC2=O	113484982	XCLSUJASPNFYRV-UHFFFAOYSA-N	164.160	1.371	0	50	ADAA	
CC[C@@](C)(COC)C(=O)O	141390707	GXDBWNMLCCWLRM-ZETCQYMHSA-N	146.186	1.134	0	50	ADAA	
NC1CCN(CC2=CCCCC2)CC1	145864214	LTDOZLFWOIARHS-UHFFFAOYSA-N	194.322	1.910	0	50	ADAA	
O=C1NC(S)=NC12CCCCCC2	169008924	CYBMUFLMBPLLND-UHFFFAOYSA-N	198.291	1.495	0	50	ADAA	
Cc1cc(C(=O)O)sc1C(=O)O	203997870	LKJFFKJAHDRBEP-UHFFFAOYSA-N	186.188	1.453	0	50	ADAA	
N[C@H]1c2ccccc2CC[C@H]1F	238673912	BNAFJGMKSYBXFL-ZJUUUORDSA-N	165.211	1.971	0	50	ADAA	
N[C@H]1C[C@@H]2CSC[C@@H]2C1	250667075	SEDRLMWUIFWPTH-ZMONIFLSSA-N	143.255	1.087	0	50	ADAA	
C[C@]1(C(=O)O)C[C@@H]2CC[C@H]1C[C@@H]2N	1857783850	AEQRHKCAGGDBGU-GHCJXIJMSA-N	183.251	1.225	0	50	ADAA	
CS(=O)(=O)c1ccc(F)c(F)c1	154124	WMBJGJXMKCOHGG-UHFFFAOYSA-N	192.186	1.368	0	50	ADAA	in-vitro
Cc1cnc2ccccc2n1	391208	ALHUXMDEZNLFTA-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	in-vitro
CCCn1ccnc1	403991	IYVYLVCVXXCYRI-UHFFFAOYSA-N	110.160	1.293	0	50	ADAA	in-vitro
OC/C=C/c1ccc(O)cc1	1529484	PTNLHDGQWUGONS-OWOJBTEDSA-N	150.177	1.398	0	50	ADAA	endogenous,in-man
Cc1ccc(C)n1CCO	1677117	AREYOJNLKFSXPK-UHFFFAOYSA-N	139.198	1.097	0	50	ADAA	in-vitro
CCOC(=O)/C=C/CC(=O)OCC	1691299	JHCKGVJZNIWNJK-AATRIKPKSA-N	186.207	1.059	0	50	ADAA	
COC(=O)c1cc(C)c(N)cc1C	1708431	VXKXKISPMWOIKB-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
Cc1sccc1C(=O)O	2385502	YJZOPBSZDIBXBG-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
OCc1ccccc1-n1cccc1	2527308	PMFMGYSILUCETA-UHFFFAOYSA-N	173.215	1.970	0	50	ADAA	in-vitro
COc1ccc(F)c(CN)c1F	2527828	TXUYEEPUVOCDCE-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
COc1ccc(C2CNC2)cc1	3636527	JBMISQBTERXMTI-UHFFFAOYSA-N	163.220	1.382	0	50	ADAA	
CCOC(=O)C(Cl)(Cl)C(C)=O	5650499	BLLMZKROLCVGEC-UHFFFAOYSA-N	199.033	1.312	0	50	ADAA	in-vitro
COCCC[C@H]1CCCNC1	8378609	RAJZPRJBARPLQW-SECBINFHSA-N	157.257	1.413	0	50	ADAA	in-vitro
C[C@H](NC(=O)C1CCC1)[C@H]1CCCO1	12383250	ARJGGEBMIWOUIW-WCBMZHEXSA-N	197.278	1.470	0	50	ADAA	
CC(=O)CC(=O)Oc1ccccc1	31308579	PFENPVAFZTUOOM-UHFFFAOYSA-N	178.187	1.571	0	50	ADAA	in-vitro
CN(C)c1cccc(CC(=O)O)c1	33487039	LFDGDXLDISHYQP-UHFFFAOYSA-N	179.219	1.380	0	50	ADAA	in-vitro
CN[C@@H](C)c1nccs1	39134600	LQNHSIORGPFNFA-YFKPBYRVSA-N	142.227	1.424	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2ccc(N)cc12	44200147	OYGOYLXTHMHOHW-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	in-vitro
OCc1c[nH]c(C2CCCC2)n1	62820454	INZMKCWPDDKLDI-UHFFFAOYSA-N	166.224	1.560	0	50	ADAA	
c1nc(C2CC2)c[nH]1	66054842	BNFGUBCFRVUHJH-UHFFFAOYSA-N	108.144	1.287	0	50	ADAA	in-vitro
CC(C)N(C[C@H](C)O)C(C)C	71773041	IPWSGYSCKAXGQD-VIFPVBQESA-N	159.273	1.486	0	50	ADAA	
COc1cc(N2CCCC2)ccc1N	74938140	WXAZXNWXHHFVQL-UHFFFAOYSA-N	192.262	1.878	0	50	ADAA	
CNC(=S)NC(=O)OC(C)(C)C	88189873	AFLNTOSPDZMJLL-UHFFFAOYSA-N	190.268	1.015	0	50	ADAA	in-vitro
O=C1[C@H]2C[C@@H]2CN1Cc1ccccc1	100046372	ZSWYHQBTOWUEBA-MNOVXSKESA-N	187.242	1.665	0	50	ADAA	in-vitro
CC12C=C[C@@H]3[C@@H](C=C1)C3(C)S2(=O)=O	101036755	FENJRFOQOYKEIH-LGUIWLBCSA-N	196.271	1.304	0	50	ADAA	
COC(OC)[C@@H]1C=C[C@H](C)C(=O)C1	101051122	FOOQLCOVVJONLH-JGVFFNPUSA-N	184.235	1.387	0	50	ADAA	
Cn1ccc2ccc(N)cc2c1=O	196375027	IFEZWBRGVNSRGD-UHFFFAOYSA-N	174.203	1.121	0	50	ADAA	in-vitro
COC(=O)c1cc(O)c(OC)cc1C	196388945	GRSYQFHQUSXDMT-UHFFFAOYSA-N	196.202	1.496	0	50	ADAA	in-vitro
CO[C@@H]1[C@@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@H]21	247964830	RZERIWZAQKEWNM-OPVFVPONSA-N	164.248	1.923	0	50	ADAA	
CC1=CC=CCC=C[C@@H]2C(=O)N[C@@H]12	254487160	ZTFAXPYTZQSIFV-UWVGGRQHSA-N	175.231	1.563	0	50	ADAA	
COC(=O)N1[C@H]2[C@@H](C)C=C[C@@H](C)[C@H]21	254507370	NFPXPVFVDZYKEQ-GSYHAUMWSA-N	181.235	1.648	0	50	ADAA	
C[C@@]12CC[C@@](CCN)(CO1)C2	1857781753	ZYXGAXHICGIDFR-IUCAKERBSA-N	155.241	1.294	0	50	ADAA	
CC1=CC(=O)N(c2ccccc2)C1=O	58465	QAVUFFJVZGZJMO-UHFFFAOYSA-N	187.198	1.506	0	50	ADAA	biogenic
O=C1NCCN1Cc1ccccc1F	257745	HSFHHBMXLUGNAF-UHFFFAOYSA-N	194.209	1.351	0	50	ADAA	
COC(=O)c1cccc(OC(C)=O)c1	399999	QVHJKRQXHIMCTL-UHFFFAOYSA-N	194.186	1.399	0	50	ADAA	in-vitro
N=C(O)[C@H]1CCCCC1=O	499399	VEJFDOHDNHTOHW-YFKPBYRVSA-N	141.170	1.281	0	50	ADAA	
Cn1cnc(Br)c1	1095271	IOTSLMMLLXTNNH-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
O=C1COc2ccccc21	1603598	MGKPCLNUSDGXGT-UHFFFAOYSA-N	134.134	1.262	0	50	ADAA	in-vitro
O=Cc1ccc(-c2cnccn2)cc1	2583843	QEJFDPPZUXABRM-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
CCCOC[C@@H](C)OC(C)=O	3122392	DMFAHCVITRDZQB-SSDOTTSWSA-N	160.213	1.365	0	50	ADAA	
CC(C)(CO)NCc1ccco1	6883192	SHVOHCISDMKPNY-UHFFFAOYSA-N	169.224	1.140	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccc(OC)cc1	12383709	DUUDSVJQKGZSDN-QMMMGPOBSA-N	165.236	1.976	0	50	ADAA	in-vitro
CCc1cccc(NC)n1	39054458	KDFNZGJPRXHVKR-UHFFFAOYSA-N	136.198	1.686	0	50	ADAA	
CC[C@H](N)c1ccc(C)cn1	42383862	ZJGCRAJCKXIEKQ-QMMMGPOBSA-N	150.225	1.800	0	50	ADAA	
C[C@H](N)c1ccnc(Cl)c1	44138902	QVYJLHKUZZRYEH-YFKPBYRVSA-N	156.616	1.755	0	50	ADAA	in-vitro
N[C@@H](Cc1ccncc1)c1cccnc1	53135072	LWDZDHDLCOOBIZ-LBPRGKRZSA-N	199.257	1.719	0	50	ADAA	
OCc1cccc2[nH]cnc12	71789856	VTZPQNFDQVNJAD-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
Nc1cc2cc[nH]c2cc1F	82408473	FBBXYDUIEKWLKI-UHFFFAOYSA-N	150.156	1.889	0	50	ADAA	in-vitro
CC12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	100811373	OJZXOFBHKPTMPZ-JPPWEJMLSA-N	182.263	1.453	0	50	ADAA	
COc1ccccc1[C@@H](N)[C@H](C)N	149180038	QMRXVLGWTSMWDZ-XVKPBYJWSA-N	180.251	1.042	0	50	ADAA	
CCOC(=O)[C@@H](C)N1CCC[C@@H](C)C1	166026437	GKPBXOVUKKLFKG-NXEZZACHSA-N	199.294	1.670	0	50	ADAA	
Cn1cnc(CNCc2ccc[nH]2)c1	685948911	WYUFDWNWHQPJIF-UHFFFAOYSA-N	190.250	1.038	0	50	ADAA	
N[C@H]1CCCC2(C1)N=N2	1535641105	AGKYRALYDKOUME-YFKPBYRVSA-N	125.175	1.050	0	50	ADAA	
C[C@H]1OB(O)c2cc(Cl)ccc21	1857784994	BTMJBRNULNRVNE-RXMQYKEDSA-N	182.415	1.119	0	50	ADAA	
Nc1ccnc(-c2cccnc2)n1	168758	USBDVWRRXXQEOL-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
CC(=O)CCN1CCCCC1	332774	MSKZPGQVBNOLON-UHFFFAOYSA-N	155.241	1.451	0	50	ADAA	in-vitro
Nc1ccc(Cl)cc1N	388066	BXIXXXYDDJVHDL-UHFFFAOYSA-N	142.589	1.504	0	50	ADAA	in-vitro
CCOC(=O)c1nc[nH]c1Cl	1414334	FHMKYTDEGLFVSL-UHFFFAOYSA-N	174.587	1.240	0	50	ADAA	
CC1(C)C[C@@H](O)C(C)(C)O1	1665896	GKSJXWYSYWFBEY-ZCFIWIBFSA-N	144.214	1.325	0	50	ADAA	in-vitro
FC1(F)CCNCC1	2243193	MJOUJKDTBGXKIU-UHFFFAOYSA-N	121.130	1.005	0	50	ADAA	in-vitro
Nc1cc(OC(F)(F)F)ccc1O	2386507	DNYJUUSAYDJKAF-UHFFFAOYSA-N	193.124	1.873	0	50	ADAA	
Cc1cccc(C)c1S(C)(=O)=O	2511095	ZQAWWGSVAZSHBB-UHFFFAOYSA-N	184.260	1.707	0	50	ADAA	
CC(C)=CCOP(=O)(O)O	2526571	MQCJHQBRIPSIKA-UHFFFAOYSA-N	166.113	1.062	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2ccccc2n1	4245177	FPDPFLYDDGYGKP-UHFFFAOYSA-N	187.198	1.862	0	50	ADAA	in-vitro
O=C(O)c1nc(O)nc2ccccc12	9777164	JMRRYHBZGAQICA-UHFFFAOYSA-N	190.158	1.034	0	50	ADAA	
CCOC(Cn1ccnc1C)OCC	14608645	YONZLTRVUZBXBL-UHFFFAOYSA-N	198.266	1.591	0	50	ADAA	
CC[C@@H](C)c1cc(N)[nH]n1	16677936	HGIUJMQEDPSCJR-RXMQYKEDSA-N	139.202	1.505	0	50	ADAA	in-vitro
Nc1cccc2c1C(=O)CCC2	16696873	FOFIZBDOYSOLKU-UHFFFAOYSA-N	161.204	1.788	0	50	ADAA	in-vitro
O=C1CC2(CCCCCC2)CN1	19091866	YXTWCCJCYBPHGQ-UHFFFAOYSA-N	167.252	1.847	0	50	ADAA	in-vitro
CCOC(=O)CCCCCCN	20429565	VBPPJUXIEMSWDT-UHFFFAOYSA-N	173.256	1.459	0	50	ADAA	in-vitro
CN(C)c1ccnc(F)c1	21990753	RQYHAAZITLGHLZ-UHFFFAOYSA-N	140.161	1.287	0	50	ADAA	
CC(=O)SCCN1CCCCC1	22203917	LVOYLTITMCKNAG-UHFFFAOYSA-N	187.308	1.752	0	50	ADAA	
Cc1nnc(-c2ccc(N)cc2)o1	26340335	MAHPTOKNGUUOKI-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
O=c1[nH]c2cnccc2n1C1CC1	26894072	JTPBTNNOXCHJDL-UHFFFAOYSA-N	175.191	1.060	0	50	ADAA	in-vitro
O=C1CCC2(CCCO2)CC1	31829573	RPABADYMEMUBEC-UHFFFAOYSA-N	154.209	1.679	0	50	ADAA	in-vitro
Cn1ccc2c(O)cccc21	34746573	WSMJTXVQAZYLAV-UHFFFAOYSA-N	147.177	1.884	0	50	ADAA	in-vitro
O=C(O)c1cc2cc(O)ccc2o1	36108769	SDFAGAYNULBGAX-UHFFFAOYSA-N	178.143	1.837	0	50	ADAA	in-vitro
Cn1cc2ccc(C(=O)O)cc2n1	44682167	NVLCMLWKXVOTAJ-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
C[C@@H](O)C1C2CC=CCC1C2[C@@H](C)O	45072006	QKNPUDLSRURODS-CCXFTSOHSA-N	196.290	1.576	0	50	ADAA	
CN1CC[C@]2(O)CC=CC[C@@H]2C1	71774199	WQCBUTKYOJXQGG-NXEZZACHSA-N	167.252	1.019	0	50	ADAA	
O=C1Cc2cc(F)cc(Cl)c2N1	83119889	WZQIHCLHTJMPQK-UHFFFAOYSA-N	185.585	1.974	0	50	ADAA	in-vitro
CCNCCN1CCCCC1	95346838	XUHUOUMBXWRQQH-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	in-vitro
O=C1CC(=O)CC2(CC2)C1	100038431	ILINANKAWQCKOG-UHFFFAOYSA-N	138.166	1.089	0	50	ADAA	in-vitro
OC[C@@H]1[C@H]2C=CC[C@H]1C=C2	104289361	CKTKYBQEADYAJW-XHNCKOQMSA-N	136.194	1.357	0	50	ADAA	
O[C@H]1C=C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21	105027226	TVFFAGPEAJNUND-QVWMKHDWSA-N	136.194	1.189	0	50	ADAA	
NCC[C@@H]1CCCCC12OCCO2	225948988	GNWNLEUMWKOIGI-VIFPVBQESA-N	185.267	1.269	0	50	ADAA	
CC1=C[C@H](C)[C@@H]2C(=O)N[C@]2(C)C1	230109622	GLKFDURQETVZTJ-QXFUBDJGSA-N	165.236	1.477	0	50	ADAA	
c1ncc(CCC2CCNCC2)cn1	238006222	WKVYKUMHSVVGRL-UHFFFAOYSA-N	191.278	1.409	0	50	ADAA	
CC(C)Cn1cc([C@@H]2C[C@H]2N)cn1	252536616	IYWYMBNPJWWYPM-VHSXEESVSA-N	179.267	1.354	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]1C(C)C	885170517	JEKBUOZGGOOJNG-JGVFFNPUSA-N	153.225	1.333	0	50	ADAA	
N[C@@H]1[C@@H]2Cc3ccc(Cl)cc3[C@H]12	1857779922	AAGRQXJFCBQLKM-KXUCPTDWSA-N	179.650	1.937	0	50	ADAA	
Cc1ccccc1NN	85252	SCZGZDLUGUYLRV-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
O=C(O)c1ccc2ncsc2c1	158619	DMPZJACLHDWUFS-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
O=CNC1CCCCC1	332634	SWGXDLRCJNEEGZ-UHFFFAOYSA-N	127.187	1.065	0	50	ADAA	in-vivo
COc1ccccc1[C@H](C)N	389093	VENQOHAPVLVQKV-ZETCQYMHSA-N	151.209	1.715	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)[C@@H](CN)C2	1564832	JDZSBHBIJDIACW-MRVPVSSYSA-N	193.246	1.302	0	50	ADAA	in-vitro
CC(C)(C)N1C=[N+](C(C)(C)C)CC1	1639394	YYCADXIEDQKBBF-UHFFFAOYSA-N	183.319	1.940	0	50	ADAA	in-vitro
CC(=O)Nc1c(F)cccc1C(=O)O	2243415	CRYXMLONVFAWEC-UHFFFAOYSA-N	197.165	1.482	0	50	ADAA	
COCCOc1ccc(O)cc1	2527149	NIGIGWPNXVNZRK-UHFFFAOYSA-N	168.192	1.417	0	50	ADAA	
COc1cc(OC)c(CO)c(OC)c1	2528081	CFXXBVNHYJQNKS-UHFFFAOYSA-N	198.218	1.205	0	50	ADAA	in-vitro
COc1ccc(F)c(CO)c1	2528601	HTGQGAKXUDFXGN-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
CC(=O)c1ccn(C)c1	2539414	SZYIVZGXCXFXDN-UHFFFAOYSA-N	123.155	1.228	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCC(=O)N2	3880893	XHKXYVRULOMTOW-UHFFFAOYSA-N	177.203	1.580	0	50	ADAA	in-vitro
CCNCCOc1ccccc1	4578700	JOPASECFKWQSNQ-UHFFFAOYSA-N	165.236	1.675	0	50	ADAA	in-vitro
C[C@@H](N)c1nccs1	11631701	DUOLTCNKKZZNIC-SCSAIBSYSA-N	128.200	1.163	0	50	ADAA	in-vitro
Oc1n[nH]c2cccc(Cl)c12	14985624	KLRONPGJZULTOP-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
Nc1cccc(C(=O)c2ccncc2)c1	16399226	LQORVTFJCCREQE-UHFFFAOYSA-N	198.225	1.895	0	50	ADAA	
O=C1CCc2cc(F)ccc2N1	20282422	MRNDBGXTEBTIEY-UHFFFAOYSA-N	165.167	1.710	0	50	ADAA	in-vitro
O=C(O)[C@H]1Cc2cc(F)ccc2O1	20380792	QLNKTQSTCJIKOC-MRVPVSSYSA-N	182.150	1.214	0	50	ADAA	in-vitro
OCc1ncccc1C(F)(F)F	21985784	OFSPMBJXMICOJB-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
O=C(O)c1cnc2ccoc2c1	34284908	LIYSYIKDUZFTJS-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
CC(C)c1nc(Br)n[nH]1	36047682	AKCNQAAURKMZIJ-UHFFFAOYSA-N	190.044	1.691	0	50	ADAA	in-vitro
Cc1c[nH]c2ncc(C=O)cc12	82405358	HCRFOLBQEOZOKY-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	
O=C1CC(Oc2ccccc2)C1	85504093	TYUULSNADYPSMV-UHFFFAOYSA-N	162.188	1.797	0	50	ADAA	in-vitro
O=C(O)c1cnn2ccc(Cl)nc12	95093485	SAMKKKTWKGAXIC-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	in-vitro
O=C(O)c1cc2ncc(Cl)cc2[nH]1	95917893	SJYQVPHASWAAKZ-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CC(=O)OCc1cc(C)ccn1	95932908	JCZOSGALGZOYMA-UHFFFAOYSA-N	165.192	1.453	0	50	ADAA	
C[C@H]1C(=O)NCCc2ccc(O)cc21	216001697	AOXKBCVWAPSDNO-SSDOTTSWSA-N	191.230	1.168	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@]2(C1)NC(=O)NC2=O	238495174	YYLYCNHLXYNSSJ-LYIWLLOFSA-N	196.250	1.021	0	50	ADAA	
CC(C)[C@H]1CCO[C@H]1CN	252510386	ZJDSZAXRGSXRBA-SFYZADRCSA-N	143.230	1.006	0	50	ADAA	
C[C@@H]1C[C@@H](Nc2ncccc2F)CO1	335441235	REVTZVXZXJYGIK-HTQZYQBOSA-N	196.225	1.810	0	50	ADAA	
N[C@H]1CC[C@@]2(C1)CC2(F)F	1772715745	IETTUUGZJRUQRN-NTSWFWBYSA-N	147.168	1.523	0	50	ADAA	
CCn1nc(C2CC2)cc1C=O	1775956723	XLGMMBSLTIKWNX-UHFFFAOYSA-N	164.208	1.593	0	50	ADAA	
CCS(=O)(=O)c1ccc(F)cc1	1468	PRNNIHPVNFPWAH-UHFFFAOYSA-N	188.223	1.619	0	50	ADAA	in-man
Cc1cc(C(=O)O)c(C)o1	158518	CNTHHNPBADVTRY-UHFFFAOYSA-N	140.138	1.595	0	50	ADAA	in-vitro
CC(C)CC(=O)O	388188	GWYFCOCPABKNJV-UHFFFAOYSA-N	102.133	1.117	0	50	ADAA	endogenous,in-man
C[C@H](N)c1ccc(O)cc1	403300	CDQPLIAKRDYOCB-LURJTMIESA-N	137.182	1.412	0	50	ADAA	in-vitro
c1ccc(CNC2CC2)nc1	795098	SVMBYSXPVZASTL-UHFFFAOYSA-N	148.209	1.334	0	50	ADAA	in-vitro
Cc1cccc(O[C@H](C)C(=O)O)c1	1459067	NVECNFGARHPBLU-MRVPVSSYSA-N	180.203	1.847	0	50	ADAA	in-vitro
c1ccc(C[C@H]2CCCN2)cc1	2384178	NKHMSOXIXROFRU-LLVKDONJSA-N	161.248	1.981	0	50	ADAA	in-vitro
Cc1cc(C)cc(S(C)(=O)=O)c1	2511097	WFAZVYPWTNRENH-UHFFFAOYSA-N	184.260	1.707	0	50	ADAA	
O=C1CCc2ccc(O)cc21	2566516	MOANRQDXNNXOLW-UHFFFAOYSA-N	148.161	1.521	0	50	ADAA	in-vitro
COCCC(C)(OC)OC	2567997	DIQSNTFKLAYVOT-UHFFFAOYSA-N	148.202	1.032	0	50	ADAA	
CC(C)(C)NCc1cccnc1	5817175	QSDPAWDWCPJGAE-UHFFFAOYSA-N	164.252	1.970	0	50	ADAA	in-vitro
CCC[C@@H](C(=O)O)[C@@H](O)CC	5842751	LLPFTSMZBSRZDV-RQJHMYQMSA-N	160.213	1.258	0	50	ADAA	endogenous,world
O=C(O)c1cnc2ccccc2c1O	8602789	ILNJBIQQAIIMEY-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	biogenic
Nc1cccc(N2CCCCC2=O)c1	11920099	IKAXDWLBXTZJNN-UHFFFAOYSA-N	190.246	1.786	0	50	ADAA	in-vitro
Nc1nc(-c2csc(N)n2)cs1	13208872	MRFMTBTUKQIBDI-UHFFFAOYSA-N	198.276	1.431	0	50	ADAA	in-vitro
CNC(=O)c1cccc(NC(C)=O)c1	13630571	FLRVBCQOMWVNPY-UHFFFAOYSA-N	192.218	1.005	0	50	ADAA	
Cc1ccc(N2C[C@@H](N)CC2=O)cc1	15014799	WJFDJEKZICKYTJ-VIFPVBQESA-N	190.246	1.059	0	50	ADAA	in-vitro
Cc1cc(N)c(Cl)cn1	20272696	DTAKYMBVGQAQGE-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CC1(C)C=C(C(=O)O)C1	39117897	FPDGGJZURPQAMW-UHFFFAOYSA-N	126.155	1.427	0	50	ADAA	in-vitro
CC(C)c1snnc1C(=O)O	72332472	FQXHCVGEIKERNE-UHFFFAOYSA-N	172.209	1.360	0	50	ADAA	
COc1ncc(F)c(Cl)n1	74942156	SGXQCZHNMNMMEG-UHFFFAOYSA-N	162.551	1.278	0	50	ADAA	in-vitro
COc1ccc(CCC(=O)O)cn1	83273919	AVKMBNIMMCMCBT-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
CCOC(=O)[C@H](CN)C(CC)CC	87156120	RFGVYCGUMPSVIM-SECBINFHSA-N	187.283	1.561	0	50	ADAA	
O=C1Nc2ncccc2C12CC2	91692349	YYWLYOQKWHTGNG-UHFFFAOYSA-N	160.176	1.065	0	50	ADAA	in-vitro
OC[C@@H]1C[C@H]2[C@H]3C[C@@H](CO)[C@H](C3)[C@@H]2C1	101192709	ZFZDWMXUMXACHS-CNOCOONNSA-N	196.290	1.269	0	50	ADAA	
Oc1ncc2c(Cl)cccc2n1	116553048	SBRAWIXBZVGDQR-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
CCOC(=O)/C=C/c1cccc(C)n1	118592709	GHFDKOZDLQLUHS-BQYQJAHWSA-N	191.230	1.966	0	50	ADAA	
O=c1cc[nH]c2cc(F)cnc12	140156306	XPJNOFYNSDLDOF-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
CC(C)c1ccc2[nH][nH]c(=O)c2c1	166577209	JHKPXEOXGORMSV-UHFFFAOYSA-N	176.219	1.980	0	50	ADAA	
Fc1cccnc1N1CCSC1	169725331	LXNLMGHZBRURTD-UHFFFAOYSA-N	184.239	1.731	0	50	ADAA	
CCOB(OCC)OCC	169743021	AJSTXXYNEIHPMD-UHFFFAOYSA-N	145.995	1.081	0	50	ADAA	in-vitro
O[C@@H]1CCCN(C[C@@H]2CC=CCC2)C1	219618844	LFAHAZYKDALXSI-VXGBXAGGSA-N	195.306	1.799	0	50	ADAA	
COC(=O)c1nc(C2CC2)cs1	238420193	IHKKNAPNNZIIAN-UHFFFAOYSA-N	183.232	1.807	0	50	ADAA	
Cc1ccc2c(c1)[C@@H](C(=O)O)C2	258649676	ZJCGNJOZSMGECN-VIFPVBQESA-N	162.188	1.719	0	50	ADAA	in-vitro
O[C@H]1CC[C@@H]1COCc1ccccc1	575447779	UVPHYUXOZOKSCJ-NEPJUHHUSA-N	192.258	1.974	0	50	ADAA	
Br/C=C/[C@H]1CCOC1	606254389	OMXVTZOHRFRMRT-VWYTZYABSA-N	177.041	1.932	0	50	ADAA	
FC1(F)C[C@H]2CC[C@H]1NC2	953062052	CFIXJTKCWBHGAB-PHDIDXHHSA-N	147.168	1.394	0	50	ADAA	
COc1cc(CCC(=O)O)ccc1O	156571	BOLQJTPHPSDZHR-UHFFFAOYSA-N	196.202	1.418	0	50	ADAA	biogenic,in-vitro
COc1ccc(C=O)cc1	157146	ZRSNZINYAWTAHE-UHFFFAOYSA-N	136.150	1.508	0	50	ADAA	endogenous,in-man
CC(=O)Nc1ccc(O)c(C(C)=O)c1	157833	DIQSYMRVTOVKQT-UHFFFAOYSA-N	193.202	1.553	0	50	ADAA	in-vitro
CC[C@@H](CO)NC(=O)c1ccccc1	406308	VBJINWBNLPUWPL-JTQLQIEISA-N	193.246	1.187	0	50	ADAA	
Nc1ccc2cc[nH]c2c1	1631244	MIMYTSWNVBMNRH-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
O=C1NC(=O)c2cc(Cl)ccc21	1634273	BGJNRQSGJHVURK-UHFFFAOYSA-N	181.578	1.224	0	50	ADAA	in-vitro
Cc1ccc(C(=O)C=O)cc1	2559925	NGKHHEDLAUNMFD-UHFFFAOYSA-N	148.161	1.377	0	50	ADAA	in-vitro
C/C=C/[C@@H](N)CC(=O)OC(C)(C)C	2569674	LHUYXHJTMVKEOM-HQZHTGGTSA-N	185.267	1.622	0	50	ADAA	
Cc1nc(-c2ccc(CO)cc2)no1	3880891	UHBVGEHXKLYGON-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	in-vitro
CNC(=O)COc1cccc(C)c1C	4723528	ZOBKWFOIEBRENJ-UHFFFAOYSA-N	193.246	1.428	0	50	ADAA	
C[C@@H](N)Cc1ccccc1F	6036874	GDSXNLDTQFFIEU-SSDOTTSWSA-N	153.200	1.715	0	50	ADAA	in-vitro
C[C@H]1CNC[C@H](C)S1	6037863	HEFKKYCXFOTNTB-WDSKDSINSA-N	131.244	1.100	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1ccco1	7519354	BCWSSYQZJXXNJK-MRVPVSSYSA-N	169.224	1.140	0	50	ADAA	in-vitro
Cc1ccc(N(C)C)c(N)c1	8702615	VBPHFCKSOJIZJU-UHFFFAOYSA-N	150.225	1.643	0	50	ADAA	
CCCCSc1nc(N)cc(=O)[nH]1	11847487	BYKCMDUPGDVVKB-UHFFFAOYSA-N	199.279	1.244	0	50	ADAA	in-vitro
CC(C)(Oc1ccc(F)cc1)C(N)=O	12974256	LMNIZZIKBKKYPA-UHFFFAOYSA-N	197.209	1.468	0	50	ADAA	
COC(=O)C[C@@H](N)c1ccc(F)cc1	15440615	BULPFQGZGPHEBO-SECBINFHSA-N	197.209	1.389	0	50	ADAA	
COc1ccc(Cl)c(CO)c1	32914674	CRJPVLAIROZFMX-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	
CC1=C(C)[C@H]2OC(=O)O[C@@H]12	45070266	OQMYKOVDKIETBE-OLQVQODUSA-N	140.138	1.240	0	50	ADAA	
O=C1CC[C@@H](c2ccccc2F)CN1	57488768	FVQTUEGOLGWRIY-MRVPVSSYSA-N	193.221	1.819	0	50	ADAA	in-vitro
Cc1csc(O)c1	103628032	QOXPPAKVNWXMBT-UHFFFAOYSA-N	114.169	1.762	0	50	ADAA	
Cc1cccc2c(N)nn(C)c12	107400700	UJQQRSXUODIGGX-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	
F[C@@H]1CCCNCC1(F)F	110915877	IFNOCWMWJKCNRN-RXMQYKEDSA-N	153.147	1.343	0	50	ADAA	
CN(CC(F)F)[C@@H](C(=O)O)C1CC1	122663549	KUEOJEPWYKDFNU-SSDOTTSWSA-N	193.193	1.047	0	50	ADAA	
C1CCC2(CCC2)CNC1	161531721	BLGBRNWHHKDLGR-UHFFFAOYSA-N	139.242	1.930	0	50	ADAA	
OCc1cc(F)c2c(c1)CCC2	203768528	FKAREBWJNAQGRJ-UHFFFAOYSA-N	166.195	1.807	0	50	ADAA	
CC(C)[C@@H]1N[C@H](C)CC[C@@H]1C(=O)O	299805233	DSKXFXDGOHMKOG-VGMNWLOBSA-N	185.267	1.484	0	50	ADAA	
C[C@]1(CCN)CC1(F)F	407986199	LYLDDXFVDPRYPH-YFKPBYRVSA-N	135.157	1.381	0	50	ADAA	
Nc1ccc(-c2cc[nH]n2)c(F)c1	725273293	STRXMCCJNCOKPU-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
NC(=O)c1ccc2ccccc2c1	36678	JVXXKQIRGQDWOJ-UHFFFAOYSA-N	171.199	1.939	0	50	ADAA	in-vitro
Cc1ccccc1NC(=O)NC(N)=O	217637	DMKYBRDYPRYDCF-UHFFFAOYSA-N	193.206	1.195	0	50	ADAA	
COc1cccc(C)c1C(=O)O	390855	MICCJGFEXKNBLU-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCC[C@H]1O	1081418	WOGRTPJVNNCUKN-JGVFFNPUSA-N	172.224	1.101	0	50	ADAA	
CCCCC(C)(C)O	1589668	KRIMXCDMVRMCTC-UHFFFAOYSA-N	116.204	1.948	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)C=O)cc1	1593395	DHUGUISSXSSEKE-UHFFFAOYSA-N	178.187	1.467	0	50	ADAA	in-vitro
OCc1c(F)c(F)c(F)c(F)c1F	1627118	PGJYYCIOYBZTPU-UHFFFAOYSA-N	198.090	1.874	0	50	ADAA	in-vivo
COC(=O)C(Cl)(Cl)Cl	1670677	VHFUHRXYRYWELT-UHFFFAOYSA-N	177.414	1.530	0	50	ADAA	
CC(=O)Oc1ccc(CC(=O)O)cc1	1681228	WCTJRKVPYCQVQM-UHFFFAOYSA-N	194.186	1.239	0	50	ADAA	in-vitro
CC1(C)C[C@H](O)C(C)(C)O1	2011354	GKSJXWYSYWFBEY-LURJTMIESA-N	144.214	1.325	0	50	ADAA	in-vitro
COc1cc(C=O)c2c(c1)CCCO2	4159506	FLWDGGPCKJBWNJ-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	
C[C@H]1CCCC(=O)O1	4521558	RZTOWFMDBDPERY-YFKPBYRVSA-N	114.144	1.102	0	50	ADAA	endogenous,in-man
Fc1ccc2c(c1)CNCCN2	12649849	NNXGSKKLUSOLHT-UHFFFAOYSA-N	166.199	1.341	0	50	ADAA	in-vitro
O=C1NCCCc2cc(O)ccc21	22011355	HUOLEFRDUFKJJX-UHFFFAOYSA-N	177.203	1.068	0	50	ADAA	in-vitro
Cc1cnc2ccccn12	26042363	DLTHEPWEENQLKV-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	
Oc1cccc(O)c1F	38339169	AGQVUPRGSFUGMJ-UHFFFAOYSA-N	128.102	1.237	0	50	ADAA	in-vitro
Nc1cc(F)c(O)cc1Cl	39129523	GAICBADMNLLFDV-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	in-vitro
Clc1n[nH]c(-c2cccnc2)n1	40162946	DWOKDZBWMQJAGA-UHFFFAOYSA-N	180.598	1.520	0	50	ADAA	in-vitro
Cn1cc(C(=O)O)c(C(F)F)n1	40435261	RLOHOBNEYHBZID-UHFFFAOYSA-N	176.122	1.056	0	50	ADAA	in-vitro
NCc1cc(F)c(Cl)nc1Cl	44248971	LNLBGKHMSCZAJX-UHFFFAOYSA-N	195.024	1.986	0	50	ADAA	
O[C@@]1(C(F)(F)F)CCCNCC1	62716638	IPDHAFJZFXZXST-LURJTMIESA-N	183.173	1.053	0	50	ADAA	in-vitro
CC(=O)c1ncc(C(=O)O)s1	66338738	LIFGFPYQXSGAQL-UHFFFAOYSA-N	171.177	1.044	0	50	ADAA	
Cc1ccccc1N(C)N(C)C	96026700	BAAKFQAFZHGIOI-UHFFFAOYSA-N	164.252	1.908	0	50	ADAA	
C[C@H]1CC[C@H](C(=O)O)CC1	100008251	QTDXSEZXAPHVBI-KNVOCYPGSA-N	142.198	1.897	0	50	ADAA	
COC(OC)[C@H]1C=C[C@@H](C)C(=O)C1	101051132	FOOQLCOVVJONLH-SFYZADRCSA-N	184.235	1.387	0	50	ADAA	
C[C@H]1Cc2nc[nH]c2C[C@H]1C	116320339	DGMYJUWVCRQEJV-KNVOCYPGSA-N	150.225	1.781	0	50	ADAA	
COc1cc(F)c(C(=O)O)cc1N	118318256	RYSZZPZUYNLTOV-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	
OCc1ccc([C@H]2CCCNC2)cc1	214654023	DFEODOCTTYXQNJ-LBPRGKRZSA-N	191.274	1.646	0	50	ADAA	
CCC[C@]1(C(=O)O)CCCCN1	221528872	PEFJXLRRICMJFX-SECBINFHSA-N	171.240	1.383	0	50	ADAA	
CCN[C@H]1CCC=CCC[C@@H]1O	224490728	YFKFCUULKQRIKK-UWVGGRQHSA-N	169.268	1.456	0	50	ADAA	
CC1(C)CCC[C@H](C(=O)O)O1	306348117	RYHARPPCXMGMSA-ZCFIWIBFSA-N	158.197	1.419	0	50	ADAA	
CC(=O)Nc1ccc(C(F)F)nc1	622925002	PCUYVXDVBIAPMW-UHFFFAOYSA-N	186.161	1.978	0	50	ADAA	
CC[C@H](N)[C@]1(O)CCC(C)(C)C1	958528372	QFBWHDRZPWGLGV-WPRPVWTQSA-N	171.284	1.665	0	50	ADAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1F	1335866272	HZEGGXAXPUAQLR-HTQZYQBOSA-N	171.215	1.569	0	50	ADAA	
O=CNc1sccc1C(=O)O	402124	ZWSJWGDWLCBNLV-UHFFFAOYSA-N	171.177	1.015	0	50	ADAA	
Cc1cccc(C)c1CO	1613630	JPEYJQDKTDVJSZ-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
Cc1cccc(CCN)c1	1628281	GUERDLPJJJMIEU-UHFFFAOYSA-N	135.210	1.496	0	50	ADAA	in-vitro
CC[n+]1ccc(C)cc1C	2156559	WMRQRLFDOZXSLX-UHFFFAOYSA-N	136.218	1.611	0	50	ADAA	
Cc1cc(S(=O)(=O)O)c(C)s1	3200669	NUEPPCQJSMQHIE-UHFFFAOYSA-N	192.261	1.612	0	50	ADAA	
Cc1ccnc(S[C@H](C)C(=O)O)n1	4384422	QRTAVPJGMHSUIL-ZCFIWIBFSA-N	198.247	1.350	0	50	ADAA	
CCOc1ccccc1OCCCN	11569611	ZBABTQBPJJKKRR-UHFFFAOYSA-N	195.262	1.813	0	50	ADAA	
CC(C)c1noc(C2CCNCC2)n1	12359798	QDRJZNBKSMAEIE-UHFFFAOYSA-N	195.266	1.660	0	50	ADAA	in-vitro
CCOc1cccc(N)n1	19801062	VRZIITVWIJSXOA-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
O=Cc1cnn(-c2ccc(F)cc2)n1	20246519	JHUJECFDLYXNPK-UHFFFAOYSA-N	191.165	1.219	0	50	ADAA	in-vitro
COc1ccc2[nH]c(C=O)cc2n1	20445794	CRYWKVXCWDXHPQ-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	
CCCN1CCCC[C@@H]1C(=O)O	21952186	LHQWZZQCEJHGMZ-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
Nc1cccc2c(C(=O)O)ccnc12	26439133	MRULXYCHOHAGHT-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
O=c1occ2cnc3ccccc3n12	27644250	JGVLDNRORKRDIA-UHFFFAOYSA-N	186.170	1.441	0	50	ADAA	in-vitro
COC(=O)CC(=O)CCC(C)C	34016868	OYOAQGPOQKYOMS-UHFFFAOYSA-N	172.224	1.555	0	50	ADAA	in-vitro
O=C1NCc2ccc(F)cc21	39088446	TWGFYAUQRMVTSI-UHFFFAOYSA-N	151.140	1.069	0	50	ADAA	in-vitro
OC12CC[C@@H]3CC[C@@H](CC1)C32	45069748	DSJRZUKMRBVKHA-DKEVHCRPSA-N	152.237	1.948	0	50	ADAA	
CNc1ccc2n[nH]cc2c1	59044644	FLSLJYJGTPETJD-UHFFFAOYSA-N	147.181	1.605	0	50	ADAA	in-vitro
Fc1ccc(F)c([C@H]2CNCCN2)c1	71507684	QFQMVULSEXHYNU-SNVBAGLBSA-N	198.216	1.199	0	50	ADAA	
COC(=O)c1cnc(Cl)c(C)c1	72225856	VCMFHHZWOQVDEZ-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
COc1ccc(C(=O)N(C)C)cc1C	72441653	JQHMQDFETRIVLD-UHFFFAOYSA-N	193.246	1.705	0	50	ADAA	
Cc1cc(N)c(F)cc1F	83141662	BXKWEKJPNHPFTM-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	in-vitro
CC1(C)C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	104296526	RLAWQJCOJCGZAX-JBDRJPRFSA-N	190.242	1.603	0	50	ADAA	
O=C1O[C@H]2C=C[C@@H]3[C@H]4C=C[C@H]2[C@H]1[C@@H]34	247799566	FEHBYJSAIZZLHM-JQRWTQJCSA-N	174.199	1.146	0	50	ADAA	
C1CCn2c(nnc2C2CC2)C1	258199765	JWGVZOSSZJUNKG-UHFFFAOYSA-N	163.224	1.492	0	50	ADAA	
O[C@@H]1CCCCC[C@H]1n1ccnn1	699100162	LLYAKNXPJHSIKI-RKDXNWHRSA-N	181.239	1.144	0	50	ADAA	
Cc1nn(C2CCOCC2)cc1C=O	757195326	FGQGPGIXZMMILF-UHFFFAOYSA-N	194.234	1.356	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1CCCN1	156852	XJJBXZIKXFOMLP-SSDOTTSWSA-N	171.240	1.080	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1Br	158805	UNTQXOJGXGRHMG-UHFFFAOYSA-N	189.056	1.799	0	50	ADAA	in-vitro
CC(C)CCOC=O	1693578	XKYICAQFSCFURC-UHFFFAOYSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
CCCC[C@@H](O)CC	2003567	RZKSECIXORKHQS-ZETCQYMHSA-N	116.204	1.948	0	50	ADAA	endogenous,in-man
CC(C)(C)CCC(=O)O	2039899	HMMSZUQCCUWXRA-UHFFFAOYSA-N	130.187	1.897	0	50	ADAA	
O=C(O)[C@@H](O)c1cccc(F)c1F	2169773	LBJOAPZLJUKPRG-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	
CC[C@H](CO)C[C@H](CC)CO	6130116	OJRJDENLRJHEJO-IUCAKERBSA-N	160.257	1.414	0	50	ADAA	in-vitro
CC[C@H](C)NCc1ccccn1	6870776	HVLQDTDDFBCFDC-VIFPVBQESA-N	164.252	1.970	0	50	ADAA	in-vitro
CC(=O)NC1Cc2ccccc2C1	21344391	AVBOEYUWFJGVRI-UHFFFAOYSA-N	175.231	1.290	0	50	ADAA	
CC[C@@H](N)c1ccc(O)cc1	21953210	WTQZYHPAVNTISM-SECBINFHSA-N	151.209	1.802	0	50	ADAA	in-vitro
O[C@@H]1CCCC[C@H]1N1CCCC1	21998103	QPIDLIAAUJBCSD-NXEZZACHSA-N	169.268	1.386	0	50	ADAA	in-vitro
COC(=N)c1nc2ccccc2o1	34925155	ZKRHPRACUIWAPS-UHFFFAOYSA-N	176.175	1.800	0	50	ADAA	
O=C1Cc2c(Cl)ccnc2N1	35269992	MUJHLWISGAWFPZ-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(c1)OCC2	39017680	HBAUAIPLAXNUIM-UHFFFAOYSA-N	178.187	1.249	0	50	ADAA	
COc1cc2n[nH]cc2cc1C(=O)O	42689688	YTPLCCONLYBFTE-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
NCc1cccnc1C(F)(F)F	82634225	VTJMYVYYDDHHSP-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	
CCOC(=O)/C=C/c1cscn1	84817969	IKQZBGNZLXTBGQ-ONEGZZNKSA-N	183.232	1.719	0	50	ADAA	
CNCC1CC(F)(F)C1	95708158	KZIBVEUXQHZZRL-UHFFFAOYSA-N	135.157	1.251	0	50	ADAA	in-vitro
S=C1N[C@H]2C=CC=C[C@H]1C=C2	104278234	AEVLHWQZZQFUMZ-YUMQZZPRSA-N	163.245	1.584	0	50	ADAA	
NCC=C1CCSCC1	157076382	VYGJKVZBHMGYRK-UHFFFAOYSA-N	143.255	1.399	0	50	ADAA	
COC(=O)[C@@]1(C)CCC=CO1	196422570	XAAVJULVJSUCIO-MRVPVSSYSA-N	156.181	1.242	0	50	ADAA	
CCOC(=O)c1n[nH]c2c1CSC2	204395782	PFPLEZDQDVYKCZ-UHFFFAOYSA-N	198.247	1.333	0	50	ADAA	in-vitro
O=C1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	248004597	SKHIOVIFOWQDMT-IBCQBUCCSA-N	146.189	1.564	0	50	ADAA	
CCOC(=O)C[C@@H]1CCOC[C@H]1F	261168723	YCUPJUWZBXCTGH-JGVFFNPUSA-N	190.214	1.314	0	50	ADAA	
N[C@@H]1[C@H]2Cc3cc(Cl)ccc3[C@@H]21	521398782	NFKBEAYOJHULMN-LPEHRKFASA-N	179.650	1.937	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]2C1(F)F	721162908	VDEMSZXZCKQRCF-OVHBTUCOSA-N	188.173	1.608	0	50	ADAA	
CCn1c(N)nc2ccccc21	53442	AQOCOHSUICOLQL-UHFFFAOYSA-N	161.208	1.638	0	50	ADAA	in-vitro
Cc1ccc(N2CCNCC2)cc1C	66072	SFLNVAVCCYTHCQ-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	in-vitro
O=Cc1ccc(O)c(C=O)c1	163443	FEUATHOQKVGPEK-UHFFFAOYSA-N	150.133	1.017	0	50	ADAA	in-vitro
NC(=S)c1ccc(F)cc1F	166062	MOHAZBCWHUCIEX-UHFFFAOYSA-N	173.187	1.599	0	50	ADAA	
CNc1ccccn1	166987	SVEUVITYHIHZQE-UHFFFAOYSA-N	108.144	1.123	0	50	ADAA	in-vitro
CC(C)(C)NCC(=O)OC(C)(C)C	2561111	CBSKKEZDGIKERB-UHFFFAOYSA-N	187.283	1.716	0	50	ADAA	
C[C@H](NCCCO)c1ccccc1	2565753	OCUYEHFIDUKNIU-JTQLQIEISA-N	179.263	1.720	0	50	ADAA	in-vitro
C1CCC([C@H]2CCCN2)C1	3732279	WXQFEZGWHIDPIP-SECBINFHSA-N	139.242	1.929	0	50	ADAA	in-vitro
Nc1ccccc1C=O	4202514	FXWFZIRWWNPPOV-UHFFFAOYSA-N	121.139	1.081	0	50	ADAA	in-vitro
Cc1nc(-c2ccc(O)cc2)no1	4206499	CUCWKDHLIRIVLB-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	
COc1ccc(OCCCN)cc1	4299010	NCGAPYLHHZMWPI-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
Fc1cccc(NC2CCNCC2)c1	4312837	OLIDKJBMRLAXQA-UHFFFAOYSA-N	194.253	1.990	0	50	ADAA	in-vitro
Brc1cnsc1	4344132	XAGKUQWKQVTDSK-UHFFFAOYSA-N	164.027	1.906	0	50	ADAA	in-vitro
CC(C)(C)c1cc(CN)c(C(=O)O)o1	4475850	KUFIAZNIYKWTCJ-UHFFFAOYSA-N	197.234	1.734	0	50	ADAA	
NC(C1CC1)C1CC1	5188278	GDGUATCKWWKTLM-UHFFFAOYSA-N	111.188	1.134	0	50	ADAA	in-vitro
CNC(=O)[C@H](C)Oc1ccc(C)cc1	6426857	KWISEIIJKPKDNK-VIFPVBQESA-N	193.246	1.508	0	50	ADAA	
C[C@@H](CCO)c1ccncc1	8701013	VKOPEJPOJZWHCY-QMMMGPOBSA-N	151.209	1.568	0	50	ADAA	
Cn1nc(-c2cccs2)cc1C=O	12370341	RKARRIJZFBGKSH-UHFFFAOYSA-N	192.243	1.961	0	50	ADAA	in-vitro
CN[C@@H](C)c1c(C)nn(C)c1C	14807584	XFCLJDYNDBQSHW-LURJTMIESA-N	167.256	1.317	0	50	ADAA	in-vitro
Fc1cccc2[nH]ncc12	14983432	YTNDJUBXSVSRQK-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
Nc1cccc2c1OCCO2	15446108	DMLRSJNZORFCBD-UHFFFAOYSA-N	151.165	1.040	0	50	ADAA	in-vitro
CCCN1CCC[C@@H](C(=O)O)C1	20282396	AWJSRBHWYWYXIT-MRVPVSSYSA-N	171.240	1.193	0	50	ADAA	in-vitro
CN(C)C1CCC(=O)CC1	38665184	LMBFUMXVHAJSNJ-UHFFFAOYSA-N	141.214	1.060	0	50	ADAA	in-vitro
COC(=O)c1ccc2ncn(C)c2c1	39039059	SQVPAFJTHBHULZ-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	
C/C(=C\CO)c1ccccn1	39346893	QFIHEWJDVCNBIO-VMPITWQZSA-N	149.193	1.477	0	50	ADAA	
O[C@H]1C[C@@H](COCc2ccccc2)C1	100007367	KVQOEODTOJCIPA-HAQNSBGRSA-N	192.258	1.974	0	50	ADAA	
COc1cc(F)c(C=O)c(OC)c1	116757168	MRXOVFKDPODHDQ-UHFFFAOYSA-N	184.166	1.655	0	50	ADAA	
O=C(O)c1ccc2c(c1)C(=O)OC2	166124312	VUBKPUVOSWVXMI-UHFFFAOYSA-N	178.143	1.055	0	50	ADAA	in-vitro
OCc1ccnc(C(F)(F)F)c1O	238728095	HHPYXRVDGPZUTF-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
Cc1cncc(N2CC[C@H](F)C2)n1	335401820	VLXIPWQJLXPDCE-QMMMGPOBSA-N	181.214	1.333	0	50	ADAA	
FC1=CCCN(C[C@H]2CCOC2)C1	335630372	RJJPGHLFYSFKSC-SECBINFHSA-N	185.242	1.582	0	50	ADAA	
CC[C@@H]1CCC(=O)C[C@H]1N(C)C	725362392	UBYDRTQGKZHLTL-PSASIEDQSA-N	169.268	1.696	0	50	ADAA	
C=CC(=O)Nc1cn(CCC)cn1	1776003874	BWXLLJAHBDQHSU-UHFFFAOYSA-N	179.223	1.418	0	50	ADAA	
Cc1cccc(C(=O)O)c1O	1548	WHSXTWFYRGOBGO-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	biogenic,world
COc1ccc(-c2nonc2N)cc1	140698	BWZLXMGKIFGJRA-UHFFFAOYSA-N	191.190	1.327	0	50	ADAA	
Cc1ccc2[nH]c(=O)oc2c1	163636	SAQACWOVZKNHSB-UHFFFAOYSA-N	149.149	1.430	0	50	ADAA	in-vitro
O=C(O)c1ccc2cccnc2c1O	1641403	JYIAZVFJRYLCBH-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
NCCCCCCCCCN	1845866	SXJVFQLYZSNZBT-UHFFFAOYSA-N	158.289	1.635	0	50	ADAA	in-vitro
CC(=O)O[C@@H](C)CC(C)C	2041086	CPIVYSAVIPTCCX-ZETCQYMHSA-N	144.214	1.984	0	50	ADAA	
CCCN(CCC)C[C@H](O)CC	2171090	SVAFAARLUVWPAQ-SNVBAGLBSA-N	173.300	1.879	0	50	ADAA	
O=C(O)CSCCc1ccncc1	2282901	NVCUPCONAXHMSD-UHFFFAOYSA-N	197.259	1.442	0	50	ADAA	
CN1CCNc2ccccc21	3604990	SXLZJUPRTINRQQ-UHFFFAOYSA-N	148.209	1.548	0	50	ADAA	in-vitro
COc1cc(C(=O)O)cc(OC)c1C	5212129	QIBMVRYNEXOCCF-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	in-vitro
CCCOc1cc[nH]c(=S)n1	6757486	IIGQWYZJALFTJX-UHFFFAOYSA-N	170.237	1.928	0	50	ADAA	
CC(=O)N1[C@@H](C)CCC[C@H]1C	12433078	OTFMUXMZDXCCIS-OCAPTIKFSA-N	155.241	1.796	0	50	ADAA	
CNCc1ccncc1C	15635470	RJVPFVJLMPYTBC-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
C[C@H]1CC(=O)C[C@@H](C)O1	16125364	FZXBJPDVINOGBR-OLQVQODUSA-N	128.171	1.143	0	50	ADAA	in-vitro
CC(C)C[C@H]1COCCN1	19091149	INIRYZSIQPENMR-QMMMGPOBSA-N	143.230	1.021	0	50	ADAA	in-vitro
Cc1cccc2oc(CN)nc12	19092387	HPABFBCXEHCNFO-UHFFFAOYSA-N	162.192	1.595	0	50	ADAA	
C[C@H](OCC(F)(F)F)C(=O)O	19505935	WLVIHEZFLDLAON-VKHMYHEASA-N	172.102	1.038	0	50	ADAA	in-vitro
C[C@H](N)C1(C)CC1	20282375	DOAMTLHAIDSDBV-YFKPBYRVSA-N	99.177	1.134	0	50	ADAA	in-vitro
Cc1ccc(F)c(NC(N)=O)c1	20471865	USPAHWKEPYXFBE-UHFFFAOYSA-N	168.171	1.625	0	50	ADAA	
C[C@H](NCCN(C)C)c1ccncc1	22147157	NJKLDKVSRPAXMJ-JTQLQIEISA-N	193.294	1.294	0	50	ADAA	
CC(C)/C=C/CO	33839378	BRYMKDNCWBMHIF-ONEGZZNKSA-N	100.161	1.191	0	50	ADAA	
CCOC(=O)c1cn2c(n1)CCCC2	39278314	AAEXPDXMEFVCBC-UHFFFAOYSA-N	194.234	1.396	0	50	ADAA	in-vitro
Cc1nc2cc(O)ccc2o1	58007328	VWFUDKCJVNWDPI-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	in-vitro
CCCNC(=O)c1ccsc1	59697333	YHBMQZZMGAMNIU-UHFFFAOYSA-N	169.249	1.888	0	50	ADAA	
Nc1nccc(Br)c1N	71256031	VDWHUTJUOZXVQW-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
CC(C)[C@H]1C[C@@]2(O)O[C@@]1(O)C[C@H]2C	138342179	VKIWUMMASSJITR-KYXWUPHJSA-N	186.251	1.096	0	50	ADAA	
CC(=O)c1cc2ccccc2c(=O)o1	142544059	YZLUKAVLIALMCD-UHFFFAOYSA-N	188.182	1.996	0	50	ADAA	
CC1(C)NCC[C@H]1N1CCCCC1	205361640	OKAZFAKOCAOQDV-SNVBAGLBSA-N	182.311	1.613	0	50	ADAA	
O=C1CC[C@@H](C(F)F)C1	219163189	JGASSVCBOUDHJN-SCSAIBSYSA-N	134.125	1.621	0	50	ADAA	
C=CC(=O)N[C@H](CC)[C@@H]1CCCOC1	723767835	DTHXZQZHNAIFFC-NXEZZACHSA-N	197.278	1.494	0	50	ADAA	
CC1=C[C@H]2CCC[C@@H](C1)N2	1775956473	FDWDRODPPTXXGB-BDAKNGLRSA-N	137.226	1.847	0	50	ADAA	
CSc1ncccc1C(=O)O	91633	COPSJQVPEUUOKY-UHFFFAOYSA-N	169.205	1.502	0	50	ADAA	in-vitro
Oc1ccc(Nc2nnns2)cc1	119792	HSMPDEMRJJNQME-UHFFFAOYSA-N	194.219	1.382	0	50	ADAA	in-vitro
CCSc1nccc(C)n1	574238	UMWCDWFRCQLEMU-UHFFFAOYSA-N	154.238	1.897	0	50	ADAA	
COC(=O)Cn1ccc2ccccc21	581103	FSWMODFYWAQRFP-UHFFFAOYSA-N	189.214	1.814	0	50	ADAA	
Cc1ccccc1CN	967194	CJAAPVQEZPAQNI-UHFFFAOYSA-N	121.183	1.454	0	50	ADAA	in-vitro
C[C@H]1CCCCC(=O)N1	1593006	JAWSTIJAWZBKOU-LURJTMIESA-N	127.187	1.065	0	50	ADAA	in-vitro
CC(=O)Oc1ccc2c(c1)OCC2	1677592	OTTPPKDGMDMCAX-UHFFFAOYSA-N	178.187	1.547	0	50	ADAA	
CCOC(=O)[C@@H]1O[C@]1(C)CC	1718707	JOZYMCPJDYLLDD-POYBYMJQSA-N	158.197	1.117	0	50	ADAA	
NCCCC(=O)OCc1ccccc1	1828081	XBOKVZLSXVZKLI-UHFFFAOYSA-N	193.246	1.469	0	50	ADAA	
CCCCOC(=O)CF	1847502	FZXXGBGMLALCIH-UHFFFAOYSA-N	134.150	1.299	0	50	ADAA	in-vitro
CCC(CC)CN	2034377	MGWAGIQQTULHGU-UHFFFAOYSA-N	101.193	1.381	0	50	ADAA	in-vitro
Cc1cnn([C@@H](C)C2CC2)c1N	4487632	ZGZUIGVCZUSCRV-ZETCQYMHSA-N	165.240	1.745	0	50	ADAA	in-vitro
O=CN[C@@H]1CCCc2ccccc21	4582529	SXEPYAAYPZBIEE-LLVKDONJSA-N	175.231	1.810	0	50	ADAA	
Cc1ccc(N2CCNCC2)cc1	4707825	ONEYFZXGNFNRJH-UHFFFAOYSA-N	176.263	1.405	0	50	ADAA	in-vitro
Cc1nc([C@@H](C)N)sc1C	11631703	VZQYBPGNBCABSI-SCSAIBSYSA-N	156.254	1.780	0	50	ADAA	
O=C(O)C1CCN(C2CCCC2)CC1	16941821	MAYDLXRGEMJMDJ-UHFFFAOYSA-N	197.278	1.726	0	50	ADAA	in-vitro
CC(C)CCSCC(=O)O	20285070	NPSXKQOUJQGWPS-UHFFFAOYSA-N	162.254	1.850	0	50	ADAA	in-vitro
Cc1coc(C=O)c1	32164742	BLHZUMDWLLFLJC-UHFFFAOYSA-N	110.112	1.401	0	50	ADAA	
CC[C@@H](C)N1CCC(CN)CC1	44512178	LOAYQUZBFYOMBS-SECBINFHSA-N	170.300	1.456	0	50	ADAA	
CC[C@@](C)(N)C(F)(F)F	71790385	SXFSTVSZZSSYHD-SCSAIBSYSA-N	141.136	1.676	0	50	ADAA	in-vitro
CNC(=O)c1ccc(OC)c(Cl)c1	72437742	YDXSXTGSJRRTJW-UHFFFAOYSA-N	199.637	1.708	0	50	ADAA	
O=C(O)c1ccc(Cl)nc1F	84252936	GSSVAHBRTISODE-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
C[C@]1(F)CCCNC1	84309035	ZNUPLHUOEAEDIJ-LURJTMIESA-N	117.167	1.098	0	50	ADAA	in-vitro
CCOC(=O)[C@]1(C)CCCC[C@@H]1N	123845083	FFMOIXALYYOURC-WCBMZHEXSA-N	185.267	1.457	0	50	ADAA	
C[C@H](N)COc1ccc(C(=O)O)cc1	141265086	JZMDNXWJDSEPAT-ZETCQYMHSA-N	195.218	1.111	0	50	ADAA	
CNS(=O)(=O)[C@@H](C)c1ccccc1	144266145	YTDGYEVCKSVELT-QMMMGPOBSA-N	199.275	1.297	0	50	ADAA	in-vitro
COC1=N[C@@H]2C=C[C@]34C=CC=C[C@@]23[C@@H]14	216359703	GHEVKTRIJJZXFL-QCZKYFFMSA-N	185.226	1.712	0	50	ADAA	
Cn1ccc(C2(C)CCNCC2)n1	216448942	IQHMCPAYPZGZSR-UHFFFAOYSA-N	179.267	1.061	0	50	ADAA	
CON(C)C(=O)c1ccsc1C	222406380	KQKAZNKMCDSPGG-UHFFFAOYSA-N	185.248	1.690	0	50	ADAA	
CC(=O)c1cc(C)cc2nc(N)oc12	228902548	GIODBSZDBCHHBZ-UHFFFAOYSA-N	190.202	1.921	0	50	ADAA	
C[C@@H]1CC(=O)[C@@H](F)[C@@H](C)C1	238436638	RKAWHMKGNSFUFH-HAFWLYHUSA-N	144.189	1.960	0	50	ADAA	
N[C@@H]1C[C@H]1Sc1ccccc1	238662475	ASUAOOJBIPBZLR-RKDXNWHRSA-N	165.261	1.878	0	50	ADAA	
c1cc(C2[N@@]3CCC[N@]23)ccn1	1857524731	VITHJQUDERGERS-VXGBXAGGSA-N	161.208	1.017	0	50	ADAA	
Cc1cnnc(O)c1C(F)(F)F	1857782165	SLAQGWZINOAWKR-UHFFFAOYSA-N	178.113	1.509	0	50	ADAA	
COc1cc(O)c(C(C)=O)cc1OC	93665	KEQHBVWVKYHDCS-UHFFFAOYSA-N	196.202	1.612	0	50	ADAA	biogenic,in-vitro
OCCC1(CCO)CCCCC1	337162	WFUUAJVRMXKBBI-UHFFFAOYSA-N	172.268	1.702	0	50	ADAA	
CO[C@H]1CCCCC1=O	407051	JYJURPHZXCLFDX-ZETCQYMHSA-N	128.171	1.145	0	50	ADAA	
CCC(=O)N(CC)CC	409325	YKOQQFDCCBKROY-UHFFFAOYSA-N	129.203	1.265	0	50	ADAA	
C[C@H](C(=O)c1ccccc1)N(C)C	1761318	KBHMHROOFHVLBA-SECBINFHSA-N	177.247	1.819	0	50	ADAA	in-man
CCCN(CCC)C[C@@H](O)CC	2171092	SVAFAARLUVWPAQ-JTQLQIEISA-N	173.300	1.879	0	50	ADAA	
CC1(C)CC(=O)c2sc(N)nc2C1	3877936	KFWIDHVBJCCTNN-UHFFFAOYSA-N	196.275	1.880	0	50	ADAA	in-vitro
COc1cc(C)ccc1C=O	4487310	KVTOUUODKAHJCM-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	
O=C(O)c1ccc(F)nc1F	8700538	IEVMFAWRTJEFCF-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
COC(=O)c1cc(F)c2cn[nH]c2c1	14983815	OGNUHWXVLARXKB-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
CC[C@@H](N)c1ccncc1	15635518	VGFZORUFTNLGLI-MRVPVSSYSA-N	136.198	1.491	0	50	ADAA	in-vitro
C1=CC[C@H]2COC[C@H]2C1	18021774	JQDSHMKTGWQGHB-OCAPTIKFSA-N	124.183	1.599	0	50	ADAA	
Fc1ccc(CN2CCNCC2)cc1	19334236	OOSZCNKVJAVHJI-UHFFFAOYSA-N	194.253	1.231	0	50	ADAA	in-vitro
COC(=O)C1(Br)CCC1	32136454	KOKFKKDTWBKYTQ-UHFFFAOYSA-N	193.040	1.477	0	50	ADAA	in-vitro
CCOC(=O)C1CC(F)(F)C1	39089051	YSXYNSJJESDMJF-UHFFFAOYSA-N	164.151	1.595	0	50	ADAA	in-vitro
Nc1cncc(C(F)(F)F)n1	39614282	FMBKXKZEXQCCFM-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
O=C1C[C@@H]2C=CC=C[C@@H]2C1	43761738	XYSLLOUWMIAUII-OCAPTIKFSA-N	134.178	1.708	0	50	ADAA	
NC1CCC(n2cccc2)CC1	53711435	JYECWVNTXCHDDX-UHFFFAOYSA-N	164.252	1.931	0	50	ADAA	
N[C@H](Cc1ccccc1)c1ncco1	71477739	DNGSNXCQPDTAAA-SNVBAGLBSA-N	188.230	1.917	0	50	ADAA	
Nc1nc(Cl)cc2[nH]cnc12	71789991	TTZXYGSHDKSCST-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	in-vitro
Cc1c(Br)ccnc1N	79052157	XWWKYJUQHIIFGH-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Clc1ncc2ncccc2n1	95708153	LEIGIRAWJADGAI-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	
CC(C)NC(=O)[C@H]1CC[C@@H](N)CC1	114118456	BOURUQSYGHLHLB-KYZUINATSA-N	184.283	1.029	0	50	ADAA	
O=Cc1ccc2c(c1F)OCCO2	139410316	MSJADAGWGVADGK-UHFFFAOYSA-N	182.150	1.409	0	50	ADAA	
C[Si](C)(C)C#N	169743077	LEIMLDGFXIOXMT-UHFFFAOYSA-N	99.209	1.387	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225243406	QUDLNWOBOZUBSO-GUBZILKMSA-N	181.279	1.947	0	50	ADAA	
CC[C@@H]1C=CC[C@@H](C(=O)O)[C@H]1C(=O)O	251994210	KCQIAPVAICXOFL-PRJMDXOYSA-N	198.218	1.374	0	50	ADAA	
C1[C@H]2[C@H]3[C@H]4C[C@@H]5[C@H]([C@H]14)[C@@H]2[C@@H]53	253588526	GPLOHOZBMBZPHM-DIFVBRHUSA-N	132.206	1.764	0	50	ADAA	
C1=C[C@@H]2[C@@H]3C=C[C@@H](C1)[C@H]23	253588832	VELJPEJQBZIAKZ-LURQLKTLSA-N	118.179	1.995	0	50	ADAA	
CC1(C)CCc2nc(N)ncc2C1=O	575440804	GPWDKWPQDNSVSH-UHFFFAOYSA-N	191.234	1.214	0	50	ADAA	
O=c1cc(C(F)(F)F)cc[nH]1	132769	IKHLLNMSMFVTLP-UHFFFAOYSA-N	163.098	1.394	0	50	ADAA	in-vitro
COc1cc(C(=O)O)cc(OC)c1O	156386	JMSVCTWVEWCHDZ-UHFFFAOYSA-N	198.174	1.108	0	50	ADAA	endogenous,in-man
CCOC(=O)c1c(C)cc(O)cc1O	160491	UQSRXQMIXSZGLA-UHFFFAOYSA-N	196.202	1.583	0	50	ADAA	biogenic,in-vitro
CCOC(=O)c1cccnc1Cl	164952	PMIMPBYTPPRBGD-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
O=Cc1nccn1Cc1ccccc1	1755147	AKFHFMMKMUJLBU-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
Cc1cc(O)cc(F)c1	2527808	AYMBVFCWNCCREA-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
NCC[C@@H]1COc2ccccc2O1	4751911	BIDRHBDWACXXJK-MRVPVSSYSA-N	179.219	1.175	0	50	ADAA	in-vitro
O[C@H]1C=CCCC1	8615913	PQANGXXSEABURG-LURJTMIESA-N	98.145	1.087	0	50	ADAA	in-vitro
Cc1nc(C(F)(F)F)[nH]c(=O)c1C	8700021	PJTCVDDPQWDCIW-UHFFFAOYSA-N	192.140	1.406	0	50	ADAA	in-vitro
CC(C)n1cc(N)cn1	11920287	OEXNVHXUPNHOPP-UHFFFAOYSA-N	125.175	1.046	0	50	ADAA	in-vitro
FC(F)(F)[C@H]1CCNC1	12955166	HCWXUWGQMOEJJJ-BYPYZUCNSA-N	139.120	1.158	0	50	ADAA	in-vitro
CCOc1ccc2[nH]ccc2n1	34372988	JEFWZYJBMYCTNP-UHFFFAOYSA-N	162.192	1.962	0	50	ADAA	
COc1ccc(C(=O)C(C)(C)O)cc1	38234867	IZGNAMNBBIETLY-UHFFFAOYSA-N	194.230	1.649	0	50	ADAA	
Cc1cccc(-c2nnc(O)o2)c1	38538361	XMCUHRQSGWGCCI-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	
COC(=O)C1(C)CCC(=O)CC1	39247635	DNTGELMQRSNFPO-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
CC[C@H](C)NCCN[C@@H](C)CC	39712267	MLUUZUJIIRYWBJ-UWVGGRQHSA-N	172.316	1.763	0	50	ADAA	
Nc1ccc([C@@H](N)C(F)(F)F)cc1	66055278	OBHDPXUAHBSVPI-SSDOTTSWSA-N	190.168	1.831	0	50	ADAA	
Nc1ccc2nnsc2c1	82840814	FHADHGAXUKFKHY-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	
Cc1c(N)noc1C(C)C	85278316	BEJBRIDAZJFCLR-UHFFFAOYSA-N	140.186	1.689	0	50	ADAA	
O=C(O)c1nnc(Cl)cc1Cl	115908820	CYHNQEXUXBNNEI-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	
C[C@H]1Nc2ccccc2O[C@@H]1C(=O)O	213171154	AQKJNETYOBRNQL-MUWHJKNJSA-N	193.202	1.333	0	50	ADAA	
NC[C@@H]1CC(F)(F)C1(F)F	238556903	MGNUQBRUBVBCGS-VKHMYHEASA-N	157.110	1.236	0	50	ADAA	
CCn1nc(C)c(C(=O)O)c1F	238857297	YSHKCSUPBXMWAB-UHFFFAOYSA-N	172.159	1.049	0	50	ADAA	
CN1CC[C@](C)(O)[C@H]2CCCC[C@H]21	239377951	OFUROGGOSSXCBF-AXFHLTTASA-N	183.295	1.632	0	50	ADAA	
O=C(O)[C@]1(c2ccccc2)C[C@@H]1F	261361490	ZEIXTIGKLVQADU-WPRPVWTQSA-N	180.178	1.751	0	50	ADAA	
CCC(=O)N1CC[C@@H](O)CC12CCC2	622114579	VVVDKOUFLRVIJA-SECBINFHSA-N	197.278	1.302	0	50	ADAA	
CN[C@@H]1CC[C@@H](C)[C@@H](C(=O)OC)C1	725358861	MUBNPQGWESJWFX-HLTSFMKQSA-N	185.267	1.184	0	50	ADAA	
CC[C@@]1(O)CCC[C@@H]2CNC[C@@H]21	1800412182	WGUZAYBRZPVPOR-KXUCPTDWSA-N	169.268	1.147	0	50	ADAA	
CN(C)[C@](C)(CC(=O)O)C(F)F	1857778141	GQYJOQFIMOHJDS-SSDOTTSWSA-N	181.182	1.047	0	50	ADAA	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(C)C(=O)O2	120618	KPWKPGFLZGMMFX-VHSXEESVSA-N	198.218	1.193	0	50	ADAA	biogenic,in-vitro
CCOc1cccc(N)c1	157624	WEZAHYDFZNTGKE-UHFFFAOYSA-N	137.182	1.668	0	50	ADAA	in-vitro
CCO/C=C/C(=O)OCC	1867008	ITQFPVUDTFABDH-AATRIKPKSA-N	144.170	1.100	0	50	ADAA	in-vitro
C1CCCOCC1	2034583	UHHKSVZZTYJVEG-UHFFFAOYSA-N	100.161	1.577	0	50	ADAA	in-vitro
CC(C)[C@@H]1CCCN1	2382432	UOADRGAJWNJVGC-ZETCQYMHSA-N	113.204	1.394	0	50	ADAA	in-vitro
Cc1ccc(-c2nc(CN)no2)cc1	4512592	ILBFWNRAMFDEQG-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	
CCCNC(=O)COc1ccccc1	5793379	QAOOZFCAPOESOD-UHFFFAOYSA-N	193.246	1.592	0	50	ADAA	
Nc1ccnc(Br)c1	19015174	GNTGEMWEXKBWBX-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CN[C@H](C)C(C)C	19092184	LJLWVVCWBURGCC-ZCFIWIBFSA-N	101.193	1.250	0	50	ADAA	in-vitro
NCc1cc(-c2ccccc2)[nH]n1	19093459	SZLBOMHYJMAXRA-UHFFFAOYSA-N	173.219	1.535	0	50	ADAA	in-vitro
COC(=O)c1cc2ccccn2n1	30677859	COIDYSXDRKQDJA-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
CC=C=CCCO	33952624	LLCXUUIYEHIXTB-UHFFFAOYSA-N	98.145	1.100	0	50	ADAA	
CC(=O)c1cccc(CO)c1	34424778	HVDBVWZKUQYGPL-UHFFFAOYSA-N	150.177	1.382	0	50	ADAA	in-vitro
C1CNC[C@@H](CCN2CCCC2)C1	34449437	AHGBXHLBWUIIED-LLVKDONJSA-N	182.311	1.472	0	50	ADAA	
Cc1ccc2c(c1)C(=O)NCC2	34574252	WVWNQPALSDVRTJ-UHFFFAOYSA-N	161.204	1.281	0	50	ADAA	in-vitro
OCc1cccc(C(F)(F)F)n1	35569960	LDPSHXVZVLFJTP-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
C[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C	39091074	CHYWVAGOJXWXIK-RNFRBKRXSA-N	189.255	1.280	0	50	ADAA	in-vitro
Cc1cc(CC(=O)O)ccc1N	71789871	LTCIAYCHYFURKB-UHFFFAOYSA-N	165.192	1.204	0	50	ADAA	in-vitro
O=C1[C@H]2C[C@H]2CN1Cc1ccccc1	85224231	ZSWYHQBTOWUEBA-QWRGUYRKSA-N	187.242	1.665	0	50	ADAA	in-vitro
CC1(C)CCc2nc[nH]c(=O)c2C1	114716230	RWGUWCZFILHUIU-UHFFFAOYSA-N	178.235	1.285	0	50	ADAA	in-vitro
Oc1cnn(Cc2ccc(F)cc2)c1	161878945	RPWHOGBRQYMQOA-UHFFFAOYSA-N	192.193	1.776	0	50	ADAA	
COC(=O)c1ccc2c(n1)CCC2	222905229	SKDLNMGWOZEBPZ-UHFFFAOYSA-N	177.203	1.357	0	50	ADAA	in-vitro
CCc1c[nH]c(SC[C@H](C)O)n1	225696500	BXSGDAVSJXLNAN-LURJTMIESA-N	186.280	1.445	0	50	ADAA	
Nc1cc(C=O)c(C(F)(F)F)cn1	238648355	KHARLQKTMSJGFL-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
O=C(O)c1ccc(-c2cn[nH]c2)cn1	238656217	YZFJETWDYQQOGS-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@](C)(OC)C1(C)C	952875975	YAXJVXDKGRGDDC-KWQFWETISA-N	197.278	1.492	0	50	ADAA	
N[C@@H]1[C@H]2Cc3ccc(Cl)cc3[C@H]21	1857779921	AAGRQXJFCBQLKM-IVZWLZJFSA-N	179.650	1.937	0	50	ADAA	
O=Cc1cccc(C=O)c1	5774	IZALUMVGBVKPJD-UHFFFAOYSA-N	134.134	1.312	0	50	ADAA	biogenic
N=C(N)COc1ccccc1Cl	124318	QQJLUVWKVHAVFS-UHFFFAOYSA-N	184.626	1.655	0	50	ADAA	in-vitro
CN(N)c1ncccc1C(F)(F)F	165264	DCWFZFNVIDBWHB-UHFFFAOYSA-N	191.156	1.410	0	50	ADAA	
CNC(=O)c1ccccc1S	397122	VIFOAZNEQRHREM-UHFFFAOYSA-N	167.233	1.335	0	50	ADAA	
COC(=O)c1ccc(OC)c(O)c1	403183	QXOXUEFXRSIYSW-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	in-vitro
C[C@H](N)c1ccncc1	801644	HIZMJYQEHFJWQY-LURJTMIESA-N	122.171	1.101	0	50	ADAA	in-vitro
CCCCCN	1586308	DPBLXKKOBLCELK-UHFFFAOYSA-N	87.166	1.135	0	50	ADAA	in-vivo
COc1ccc(OCCCO)cc1	1732302	WMPCMSDCGYUKGU-UHFFFAOYSA-N	182.219	1.456	0	50	ADAA	
CC(=O)CC(=O)N1CCC[C@H](C)C1	2159993	IFEKQKFWZADYMY-QMMMGPOBSA-N	183.251	1.224	0	50	ADAA	in-vitro
Cc1cc2nc(Cl)cc(=O)n2o1	4218264	XNAWHAKTUSSDKH-UHFFFAOYSA-N	184.582	1.249	0	50	ADAA	
Cc1ccc(NC(N)=S)cc1F	4218651	RMSNWOXIGGJJJW-UHFFFAOYSA-N	184.239	1.790	0	50	ADAA	in-vitro
O=C1CCN(Cc2ccccc2)C1	4262110	DHGMDHQNUNRMIN-UHFFFAOYSA-N	175.231	1.461	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1COc2ccccc2O1	4622836	NPEFMXMRSFIHKN-SSDOTTSWSA-N	194.186	1.301	0	50	ADAA	in-vitro
COC(CCN1CCCCC1)OC	4786804	ALCCJPFPDHQXAE-UHFFFAOYSA-N	187.283	1.481	0	50	ADAA	in-vitro
COc1cc2c(cc1C)C[C@H](N)C2	6070425	JLESVLCTIOAHPT-JTQLQIEISA-N	177.247	1.430	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@H](C(=O)O)O2	7078258	FAWZPILQQANJKM-SECBINFHSA-N	194.186	1.083	0	50	ADAA	in-vitro
C[C@@H](O)CNCCc1ccccc1	10474605	UCXKJWYAKBQNFK-SNVBAGLBSA-N	179.263	1.200	0	50	ADAA	
O=c1[nH]nc(Cl)c2ccccc12	16525471	QCKGMJDOJRNSMS-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
Nc1nccc(Br)c1O	21981839	VHVGFRZWGORWHX-UHFFFAOYSA-N	189.012	1.132	0	50	ADAA	in-vitro
CN(C)CCNC(=O)OC(C)(C)C	22058011	HWHUFUKKMFBZGJ-UHFFFAOYSA-N	188.271	1.073	0	50	ADAA	in-vitro
OC/C=C/c1ccccn1	34172656	SDTYYJCFJVDMLT-HWKANZROSA-N	135.166	1.087	0	50	ADAA	in-vitro
C[C@]12C[C@H](O)C=C[C@@]1(C)C2	43761900	VAYICGRPGWXKOH-HRDYMLBCSA-N	138.210	1.724	0	50	ADAA	
O=C(O)C[C@H]1COc2cc(O)ccc21	59570274	XGXRWHAYNFAHBM-LURJTMIESA-N	194.186	1.343	0	50	ADAA	in-vitro
C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)[C@@H]1O	71786148	BINGGDNIAGPACQ-XFWSIPNHSA-N	198.262	1.156	0	50	ADAA	
c1cc([C@H]2CCCNC2)on1	82407698	CJSMBSPCAQFIGB-ZETCQYMHSA-N	152.197	1.142	0	50	ADAA	
O=C(O)[C@@H]1CCC2(CCCCC2)NC1	113654871	QRTBRNVMPJABCX-SECBINFHSA-N	197.278	1.774	0	50	ADAA	
Cc1cc(F)c(F)c(CO)c1	165376843	KMVLLWBMWSEHGV-UHFFFAOYSA-N	158.147	1.766	0	50	ADAA	
CCOC(=O)[C@@H](Cl)C(=O)C1CC1	169257030	QSHKICZTKZLOHX-LURJTMIESA-N	190.626	1.136	0	50	ADAA	
COC(=O)[C@]1(CN)CC12CCCCC2	215477219	KWJJSKRHHAQLDR-LLVKDONJSA-N	197.278	1.459	0	50	ADAA	
FC[C@@]1(C(F)(F)F)CCNC1	261508284	RALOLKZCMREMEE-YFKPBYRVSA-N	171.137	1.498	0	50	ADAA	
CCOC(=O)/C=C/c1ccncc1F	757189023	LSECSHLFPAKKGH-ONEGZZNKSA-N	195.193	1.797	0	50	ADAA	
O=C1C[C@H](C(F)(F)F)[C@H](C(=O)O)C1	1536219858	UTZCOSPGLOOCAS-UHNVWZDZSA-N	196.124	1.229	0	50	ADAA	
C=CC(=O)N1CCC[C@H]1CF	1875380567	SCDJQKBWIBCZQE-ZETCQYMHSA-N	157.188	1.133	0	50	ADAA	
O=c1ccc2ccc(O)cc2o1	58111	ORHBXUUXSCNDEV-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	aggregator,endogenous,in-man
CCOC(=O)Nc1ncc(OC)cn1	392489	DLKSIZOWABSKKH-UHFFFAOYSA-N	197.194	1.054	0	50	ADAA	
COc1ccc(CC(=N)N)cc1	493890	BHZLRLGEHGWOED-UHFFFAOYSA-N	164.208	1.174	0	50	ADAA	in-vitro
O[C@H]1CCc2ccccc21	901099	YIAPLDFPUUJILH-VIFPVBQESA-N	134.178	1.666	0	50	ADAA	in-man
COC(=O)Cc1ccc2c(c1)OCO2	1686242	HEMYXNDMAAOTCK-UHFFFAOYSA-N	194.186	1.131	0	50	ADAA	in-vitro
C[C@H](Oc1ccccc1)C(=O)N(C)C	5671378	CLUSSYOEWYUPKZ-VIFPVBQESA-N	193.246	1.542	0	50	ADAA	
Cc1ncsc1C=O	12959076	JJVIEMFQPALZOZ-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
CCNC[C@@H]1CCCCO1	19090279	NWPMUJHTBUOZQN-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	
COC(=O)c1c(C)cccc1OC	20154486	SWZOXFSVZHAWQN-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
c1ccc2c(c1)N[C@H]1CNCC[C@@H]21	34567546	DWPAWEOVWCYOAE-ONGXEEELSA-N	174.247	1.558	0	50	ADAA	
COC1(CN)CCCCC1	34572433	PRFIMCYSQHWPNP-UHFFFAOYSA-N	143.230	1.294	0	50	ADAA	in-vitro
Cc1cnc(N)cc1Cl	35569807	LXLJJADZPBGRJA-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CC1CCN([C@H](C)CC(=O)O)CC1	35751093	OADGMBRWTFDNBJ-SECBINFHSA-N	185.267	1.582	0	50	ADAA	
Brc1nc(C2CC2)n[nH]1	42383906	CWTBMXDHWRHCQT-UHFFFAOYSA-N	188.028	1.445	0	50	ADAA	in-vitro
COC(=O)[C@H]1C[C@H](C)CCC1=O	43214835	DDDSUQQCLRBPEY-RQJHMYQMSA-N	170.208	1.165	0	50	ADAA	
CC[C@H](C)[C@H](N)C(F)(F)F	57218866	IIRLSLVVRQOEDF-WHFBIAKZSA-N	155.163	1.922	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1ccccc1C	65743367	PRGXFAWAMOFULD-SECBINFHSA-N	177.247	1.786	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@@H](O)C1	100056301	WSUMHFNEPOYLJM-LJGSYFOKSA-N	187.239	1.034	0	50	ADAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCNCC1	100306885	ZGPRBCDHKVQKSB-SDDRHHMPSA-N	192.306	1.104	0	50	ADAA	
C[C@H]1CCC(=O)[C@@H](F)C1	142789098	DUXQRPBDEOGHFQ-WDSKDSINSA-N	130.162	1.714	0	50	ADAA	
O=c1cc(Cl)c2cnccc2[nH]1	169096866	DNJRYSDBTWPGMZ-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
CCOC(=O)c1sc(C)nc1N	196779999	KREBCXGTVCVLJV-UHFFFAOYSA-N	186.236	1.210	0	50	ADAA	in-vitro
C1CNc2c(C3CC3)n[nH]c2C1	211529546	YPOZXYVFMZRXEV-UHFFFAOYSA-N	163.224	1.645	0	50	ADAA	
O=C(O)c1c(F)ccc2c1OCC2	219607066	OSMYJRVPLJZSLA-UHFFFAOYSA-N	182.150	1.459	0	50	ADAA	
C1CC2(CCO1)CN[C@H]2C1CC1	238855258	RAXHZYMUQQRXCJ-VIFPVBQESA-N	167.252	1.165	0	50	ADAA	
C=CC(=O)NC[C@H]1CC[C@H](C2CC2)O1	722317397	IVEZSVSABWNNAT-NXEZZACHSA-N	195.262	1.246	0	50	ADAA	
N[C@H](c1nccs1)C1(O)CCC1	958528339	NFNFAJIEUGXNLR-ZCFIWIBFSA-N	184.264	1.058	0	50	ADAA	
CN[C@H](C)c1ccc(OC)cc1OC	191213	QOOWQASTOPJHKE-MRVPVSSYSA-N	195.262	1.984	0	50	ADAA	in-vitro
O=C(O)[C@@]1(c2ccccc2)CCCN1	4063567	CQAXKUDMMFGQDY-NSHDSACASA-N	191.230	1.350	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](C(=O)O)[C@H](C(=O)O)C1	4787152	YWVFNWVZBAWOOY-DSYKOEDSSA-N	186.207	1.208	0	50	ADAA	
Cc1nc2ccccc2c(=O)[nH]1	8793749	FIEYHAAMDAPVCH-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
COc1ccccc1C1(N)CC1	11833904	OLNNGMGXTFSLEW-UHFFFAOYSA-N	163.220	1.643	0	50	ADAA	in-vitro
CC1(C)OC(=O)C=C1N1CCCC1	12860073	VYEIQIMHHODCNT-UHFFFAOYSA-N	181.235	1.302	0	50	ADAA	
Cc1ccc(-c2noc(CN)n2)cc1	13957814	XDCYNMWXLOAGSE-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	in-vitro
Cc1cccc(N2C[C@H](N)CC2=O)c1	15014804	SOJADOKBBLSLRH-SECBINFHSA-N	190.246	1.059	0	50	ADAA	in-vitro
CCNCCc1nc2ccccc2[nH]1	19089163	UHODFFODZCPKBX-UHFFFAOYSA-N	189.262	1.715	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H](C)CO)n1	19092282	ZLIFVPLSYALZRM-QMMMGPOBSA-N	154.213	1.053	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)n2nc(C)cc2n1	20605520	ZMKMCMDEDYQECW-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	in-vitro
CC(=O)c1cncc(C)c1	32142939	DIASEPULVQSMAS-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	in-vitro
CCN1CCCNC[C@H]1C(C)C	34928977	PXRLGJYMPDOVAR-JTQLQIEISA-N	170.300	1.326	0	50	ADAA	
Cc1cc(Br)ncn1	39121228	GBPCCNWUSHSRTM-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
c1cnc2occc2c1	39225191	RCFDIXKVOHJQPP-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
Cc1cscc1C(=O)O	39366505	LRFIHWGUGBXFEC-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
Nc1csc(Br)n1	54967494	CFVNVCUJPRPMCN-UHFFFAOYSA-N	179.042	1.488	0	50	ADAA	
Cn1ccc2nc(Cl)nc(O)c21	85221734	BOPHQDOBIRBJOS-UHFFFAOYSA-N	183.598	1.327	0	50	ADAA	in-vitro
C[C@@H]1CC=C2[C@H](C1)OC(=O)[C@@H]2C	101234176	NOSVNHVKMHWUAI-BHNWBGBOSA-N	166.220	1.904	0	50	ADAA	
C[C@@]12CNCC[C@H]1C2(F)F	110246765	HHJXUWXELJIINZ-PHDIDXHHSA-N	147.168	1.251	0	50	ADAA	
Cn1nc(-c2ccccn2)cc1O	116232315	AJUDTJHWOBQDGA-UHFFFAOYSA-N	175.191	1.188	0	50	ADAA	
CCOC(=O)CCc1cccc(C)n1	147923231	PBYUJOOXGLPGSJ-UHFFFAOYSA-N	193.246	1.886	0	50	ADAA	
C[Si](C)(C)[C@H]1C[C@@H]1CO	169829406	FKCOVGABXBBJBY-RQJHMYQMSA-N	144.290	1.707	0	50	ADAA	
CC1(C)CN[C@H]1C1CC1	225513897	MTIQDCJQUMGVQG-ZETCQYMHSA-N	125.215	1.394	0	50	ADAA	in-vitro
O=C1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	238642991	ALLCQFOCFFLGDR-LKHWLPBLSA-N	136.194	1.622	0	50	ADAA	
CC1(C)[C@H](O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1O	257356236	GYGNFFQNMXSSQE-XBJGVBRDSA-N	196.290	1.410	0	50	ADAA	
Nc1cccc2[nH]ccc12	153904	LUNUNJFSHKSXGQ-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
COc1ccc(C(=O)N(C)C)cc1	305095	OCGXPFSUJVHRHA-UHFFFAOYSA-N	179.219	1.397	0	50	ADAA	
Nc1nc(Cl)cc(Cl)n1	1081248	JPZOAVGMSDSWSW-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
CC(=O)[C@](C)(O)c1ccccc1	1663852	IBWFPYRVHYLXEU-JTQLQIEISA-N	164.204	1.483	0	50	ADAA	
COc1cccc2c1OCC2=O	2564806	QSJBSTJSAZCHSA-UHFFFAOYSA-N	164.160	1.270	0	50	ADAA	in-vitro
CC12CC3(C)CC(O)(C1)CC(O)(C2)C3	4141343	XNTKRLBGVHQKEJ-UHFFFAOYSA-N	196.290	1.843	0	50	ADAA	in-vitro
Cc1[nH]c(=O)cc2ccccc12	8578824	WZERFHYFSWMIRV-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
CNC(=O)c1ccc(N)cc1Cl	8732463	JXNJWSIYNDYGMK-UHFFFAOYSA-N	184.626	1.282	0	50	ADAA	in-vitro
COCC[C@H]1CCCNC1	14632352	QCNAVBVNYPZZAN-MRVPVSSYSA-N	143.230	1.023	0	50	ADAA	
CC(C)(C)OC(=O)N1CC=C[C@@H](O)C1	15022032	NICJOYHYEDFTIX-MRVPVSSYSA-N	199.250	1.154	0	50	ADAA	in-vitro
Fc1ccc2c(c1)CCO2	16159654	PAVTXINZFWRQOD-UHFFFAOYSA-N	138.141	1.761	0	50	ADAA	in-vitro
CCc1nc(CO)cs1	19092941	KRZHQRCFCRJSTJ-UHFFFAOYSA-N	143.211	1.198	0	50	ADAA	in-vitro
NC(=O)Cc1nc2ccccc2s1	20283649	SIMWFXSMDQBKED-UHFFFAOYSA-N	192.243	1.324	0	50	ADAA	in-vitro
O=C1Cc2cc(Cl)ncc2N1	35269998	QKPUTMUWAOGQJD-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
N[C@@H]1CCOc2cc(F)cc(F)c21	54931968	ZJGYMNXLPZADME-SSDOTTSWSA-N	185.173	1.747	0	50	ADAA	
CC(C)c1cnccc1CO	146306238	YBHZYXKOGHJQLW-UHFFFAOYSA-N	151.209	1.697	0	50	ADAA	
O=C(O)CC1C[C@@H]2CC[C@H](C1)O2	169797384	RQDYJUMHTIAJPD-IEESLHIDSA-N	170.208	1.419	0	50	ADAA	in-vitro
CC(=O)c1ncnn1-c1ccccc1	196067590	GDAMOINVGYNMKD-UHFFFAOYSA-N	187.202	1.470	0	50	ADAA	
COc1ncc(Cl)nc1Cl	205631631	MORBPWIOMXSHJF-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	in-vitro
NCc1cnc(C(F)F)s1	213855960	VDHMXMCQEZVJFM-UHFFFAOYSA-N	164.180	1.539	0	50	ADAA	
Fc1cnc(N2CCSCC2)nc1	253473936	ZYPSUGNUSBNVDM-UHFFFAOYSA-N	199.254	1.169	0	50	ADAA	
O=C(Nc1cncs1)[C@H]1CCCO1	585085821	XCUXLUGNHDWLQJ-ZCFIWIBFSA-N	198.247	1.261	0	50	ADAA	
NC[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21	1857779838	QGCAARAYDUUPAE-JKUQZMGJSA-N	147.168	1.236	0	50	ADAA	
Cc1nc(C=O)ccc1OC(F)F	1857784423	WUKYXIKJWUGNRL-UHFFFAOYSA-N	187.145	1.804	0	50	ADAA	
OCCc1ccc(Cl)cc1	160799	HZFRKZWBVUJYDA-UHFFFAOYSA-N	156.612	1.875	0	50	ADAA	in-vitro
C1CO[C@@H](CNCC2CC2)C1	588316	DMMCSRZAOOXDCN-SECBINFHSA-N	155.241	1.165	0	50	ADAA	in-vitro
CCC[C@H](C)CCO	2019772	YGZVAQICDGBHMD-ZETCQYMHSA-N	116.204	1.805	0	50	ADAA	in-vitro
NCc1cc(C(F)(F)F)ccn1	2529124	IHGMLLBMNDWLBL-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
Nc1nc(-c2ccccc2Cl)n[nH]1	4927468	LVSNWMVOAUEVKU-UHFFFAOYSA-N	194.625	1.707	0	50	ADAA	in-vitro
COC(=O)c1cccc2[nH]ncc12	6751610	MEXWKIOTIDFYPN-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Cc1ccccc1OC[C@H](C)N	11849655	AUWZEXMVEMHCAL-VIFPVBQESA-N	165.236	1.721	0	50	ADAA	in-vitro
c1ccc([C@H]2Cn3ccnc3CN2)cc1	13566728	SDUJPFSJDWXCSV-LLVKDONJSA-N	199.257	1.728	0	50	ADAA	
C[C@H]1CCc2n[nH]cc2C1	18560214	PNHHYYYKTVHQTI-LURJTMIESA-N	136.198	1.535	0	50	ADAA	in-vitro
NC(=S)Cc1ccc(F)cc1	19270234	NXWUFNHIHOKJBV-UHFFFAOYSA-N	169.224	1.654	0	50	ADAA	
Cc1ccnc(C[C@@H](C)O)c1	20412695	AQHQTBJJUXPLMA-MRVPVSSYSA-N	151.209	1.313	0	50	ADAA	in-vitro
COc1ccc(N)c(NC(C)=O)c1	22636739	UIEXYFNZUVYFHR-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	
CO[C@@H]1OCCC=C1Br	43198963	GOJFHHJLKBELLW-ZCFIWIBFSA-N	193.040	1.658	0	50	ADAA	
O[C@@H](C1CC1)C(F)(F)F	43368008	PQHMFPNCDSFTAV-BYPYZUCNSA-N	140.104	1.320	0	50	ADAA	in-vitro
CC1(CC[C@H]2CCC(=O)C2)OCCO1	45071698	KVAFYJDYGKFTGJ-SECBINFHSA-N	198.262	1.899	0	50	ADAA	
O=Cc1ccnc2ccc(O)cc12	76599612	ODRKECRXASINLY-UHFFFAOYSA-N	173.171	1.753	0	50	ADAA	
Cn1cc2c(C=O)cccc2n1	82405323	IAUMYBTYMNSNML-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
CO[C@@](C)(CN)C(C)C	85099852	IMXAZWRMUFKORX-ZETCQYMHSA-N	131.219	1.006	0	50	ADAA	
COC(=O)C1CC(C)(C)C1	95707443	CHNSELMPFKJRDN-UHFFFAOYSA-N	142.198	1.596	0	50	ADAA	
Cc1c(C(=O)O)nc2ccccn12	95920053	ICTPQPHRSOIPGU-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
CCOC(=O)[C@H](CN)C1CCCC1	95930088	SDUJLUCJCLNJJW-SECBINFHSA-N	185.267	1.315	0	50	ADAA	
CC(C)(O)[C@H]1CC[C@@](C)(O)CC1	100027745	RBNWAMSGVWEHFP-CZMCAQCFSA-N	172.268	1.699	0	50	ADAA	in-vitro
CN1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	100851343	GDNNOARLJHGMPZ-RQJHMYQMSA-N	199.637	1.134	0	50	ADAA	
OC[C@H]1C[C@@H]1COCc1ccccc1	207116875	QXASXPPLOQNMOY-VXGBXAGGSA-N	192.258	1.832	0	50	ADAA	
C=Cc1cc(C=O)ccn1	208346663	DMCCIYJDXGVWFL-UHFFFAOYSA-N	133.150	1.537	0	50	ADAA	
CCCc1nc(C)c(CO)o1	238854610	OMQYAXHUDNGRIO-UHFFFAOYSA-N	155.197	1.428	0	50	ADAA	in-vitro
CCN1C[C@H](C)O[C@@H](C(F)(F)F)C1	306712988	VBEWIAJUWHAWDF-NKWVEPMBSA-N	197.200	1.658	0	50	ADAA	
CC[C@@H]1CC[C@@H](N)C[C@H]1C(=O)OC	725361237	XZDABKUEPPUANI-IWSPIJDZSA-N	185.267	1.313	0	50	ADAA	
C[C@@]1(CN)C=CCCC1	757175383	GTIKPAGLTHZHBK-MRVPVSSYSA-N	125.215	1.692	0	50	ADAA	
Cc1cnnc(-c2ccnn2C)c1C	2356146526	JYHPHTWDCMSZTI-UHFFFAOYSA-N	188.234	1.494	0	50	ADAA	
Cc1nn(C)c(Cl)c1C(=O)O	161799	RRWQERXMLIEDKJ-UHFFFAOYSA-N	174.587	1.080	0	50	ADAA	in-vitro
CC(=O)C[C@@H](C(=O)O)c1ccccc1	2043761	VUGQILCTHFEHDB-SNVBAGLBSA-N	192.214	1.834	0	50	ADAA	
COC(=O)c1cc(F)ccc1N	2511838	PUDDYSBKCDKATP-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CNCCC(C)C	2563393	QSOCODZVGPDGDA-UHFFFAOYSA-N	101.193	1.252	0	50	ADAA	in-vitro
O=C(O)c1c(F)cc(F)c(F)c1F	2579167	JMVKZWLEXQRABZ-UHFFFAOYSA-N	194.083	1.941	0	50	ADAA	in-vitro
CSc1ccc([C@@H](N)C(=O)O)cc1	3676809	ZWKWPONGVMNKOM-MRVPVSSYSA-N	197.259	1.493	0	50	ADAA	in-vitro
CC(C)c1nc(CO)cs1	15444636	DRSAHDPLRNPPMJ-UHFFFAOYSA-N	157.238	1.759	0	50	ADAA	in-vitro
c1cnn(CC[C@@H]2CCCCN2)c1	19089473	QDMVKNSVSMEHPF-JTQLQIEISA-N	179.267	1.415	0	50	ADAA	in-vitro
C[C@@H](N)c1nc2ccccc2n1C	19734272	RPQJEKDKGMFLHE-SSDOTTSWSA-N	175.235	1.593	0	50	ADAA	
O=C(O)c1ccc2ccncc2c1	20418309	QUFUUBBLCOBJPH-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
COC(=O)[C@H]1C(=O)Cc2ccccc21	25724670	RWSYHHRDYRDVQL-SNVBAGLBSA-N	190.198	1.068	0	50	ADAA	
O=C(O)c1cccc2c1CCNC2	26896275	UIVYUTLYDWQGPA-UHFFFAOYSA-N	177.203	1.031	0	50	ADAA	
O=C(O)c1cc2ccc(Cl)n2cn1	35269954	OCKAWVGGVWLKDW-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
C[C@@H]1CCCN(C[C@@H](C)C(=O)O)C1	35759299	JGMDXBMPZJSQPU-RKDXNWHRSA-N	185.267	1.439	0	50	ADAA	
Cc1cn2nc(Cl)ccc2n1	38540585	GWHLOBFYCUGPGE-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Cc1ncc(N)nc1Br	49582208	LRZBSKCGVMDZHW-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
Cc1cnc(Cl)nc1C(=O)O	72338625	JZXOFYWUUZOAAN-UHFFFAOYSA-N	172.571	1.137	0	50	ADAA	in-vitro
O=C(O)Cc1n[nH]c2ccc(F)cc12	82893756	MILWWVRZISGHQU-UHFFFAOYSA-N	194.165	1.329	0	50	ADAA	in-vitro
COc1cc(C(=O)O)c(N)cc1C	95640769	ALKNPNFSCRLOBJ-UHFFFAOYSA-N	181.191	1.284	0	50	ADAA	in-vitro
CC(C)(O)C(C)(C)OB(O)C1CC1	169878697	MZCZFCWXIIOBOE-UHFFFAOYSA-N	186.060	1.197	0	50	ADAA	
O=Cc1ccc(O)c(Cl)c1O	196158025	LYZRMRRSVFCBGE-UHFFFAOYSA-N	172.567	1.564	0	50	ADAA	
C1CCN([C@@H]2CC[C@H]3CNC[C@H]32)CC1	307711922	VNSBXTWZTXJDBC-QJPTWQEYSA-N	194.322	1.470	0	50	ADAA	
O=C(O)c1scnc1C(F)F	498036591	NORMLSCFTVVMDX-UHFFFAOYSA-N	179.147	1.779	0	50	ADAA	in-vitro
O[C@@H]1CCC=CCC[C@@H]1N1CCCC1	536953351	GSFMIBVRJQLIMQ-NWDGAFQWSA-N	195.306	1.942	0	50	ADAA	
Cc1c(Cl)nc2ccccn2c1=O	725244892	NPXYKZFORMAVMZ-UHFFFAOYSA-N	194.621	1.656	0	50	ADAA	
C=CC(=O)N1CCn2cccc2[C@@H]1C	952875941	IGGOOKAYYBJOON-VIFPVBQESA-N	190.246	1.577	0	50	ADAA	
CC(C)[C@H](N)[C@@]1(O)CCS[C@@H]1C	958527569	DDCPGDTZFLZDFU-HRDYMLBCSA-N	189.324	1.226	0	50	ADAA	
CSc1nc(N)c(C(C)=O)s1	330008	UGESPDZKMNQVRQ-UHFFFAOYSA-N	188.277	1.650	0	50	ADAA	in-vitro
CNC(=O)c1cc(C)ccc1C	514758	XAQOUUIPHMXXOB-UHFFFAOYSA-N	163.220	1.663	0	50	ADAA	
CCCCNC(=O)NCC	1646655	BFLWAUWLGJKDMJ-UHFFFAOYSA-N	144.218	1.106	0	50	ADAA	
CCOCCCC(=O)OCC	2387305	NQYKGEPHDRUFJL-UHFFFAOYSA-N	160.213	1.366	0	50	ADAA	
O=Cc1cc(F)c(O)cc1F	2526728	FFPHRYLGIPAZBL-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
Clc1ccc(N2CCCC2)nn1	2563756	NYOJAXJOBBCOEF-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
CC(C)Nc1ccccn1	3249316	JQPJCPJUEYREHV-UHFFFAOYSA-N	136.198	1.902	0	50	ADAA	
Nc1nc(CCc2ccccc2)n[nH]1	3723260	VGNXNFZVKIYJKE-UHFFFAOYSA-N	188.234	1.172	0	50	ADAA	in-vitro
Cn1c(=N)sc2ccccc21	3885431	VYFQTZSQRZCAGR-UHFFFAOYSA-N	164.233	1.719	0	50	ADAA	in-vitro
CCN1CCc2cc(C=O)ccc21	4384356	TUZLCZBYRRVJER-UHFFFAOYSA-N	175.231	1.882	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCC[C@H]1c1ccccc1	5092236	VDEMEKSASUGYHM-VHSXEESVSA-N	191.230	1.217	0	50	ADAA	in-vitro
CC(C)CCN1CCC(N)CC1	11729458	YVEVKXDLQFYGOF-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	in-vitro
CCSc1n[nH]c(O)nc1=S	16927020	GOVDUFODILYHMW-UHFFFAOYSA-N	189.265	1.352	0	50	ADAA	
CC[C@@H](NC)c1ccccn1	19091460	PZDVEUZUKAGTFJ-MRVPVSSYSA-N	150.225	1.752	0	50	ADAA	in-vitro
CCCCNC(=O)c1cccc(O)c1	19838372	PAFCEBQVQWMWDU-UHFFFAOYSA-N	193.246	1.922	0	50	ADAA	
CC[C@H](C)[C@@H](C)N	20083494	ZFAGOADKDXXTSV-NTSWFWBYSA-N	101.193	1.380	0	50	ADAA	in-vitro
CC(=O)c1cnccc1Cl	34213830	NTNGUMAHAAURPE-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	
CC1(C)C(CN)C1(C)C	35322836	BXXKXEVHAQMPKM-UHFFFAOYSA-N	127.231	1.627	0	50	ADAA	in-vitro
CCOC(=O)c1nc(C)sc1C	39121863	ZZROUBISNMOASW-UHFFFAOYSA-N	185.248	1.937	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccc1C=O	75579535	FECOKXYSVFVXRX-VOTSOKGWSA-N	190.198	1.685	0	50	ADAA	
N[C@H]1CCC[C@H](OC2CCC2)C1	86603366	XQZUYSFOZSBNNY-WPRPVWTQSA-N	169.268	1.825	0	50	ADAA	
Cc1cc2c(=O)cc[nH]c2[nH]1	95920076	QOIMTMSVWJUVPZ-UHFFFAOYSA-N	148.165	1.165	0	50	ADAA	
CC[C@H](O)c1cccc(C(=O)O)c1	138389447	OJWUBWBZKGEFCQ-VIFPVBQESA-N	180.203	1.828	0	50	ADAA	
CC(=O)OCC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	216376888	JCEUPGJHGJZUHO-NZBBDRMVSA-N	190.242	1.307	0	50	ADAA	
O[C@@H]1[C@H]2CCO[C@H]2C12CCCC2	238853356	JGZUJPCFJQYINE-IWSPIJDZSA-N	168.236	1.326	0	50	ADAA	
CC(C)=CC(=O)N1CCCCO1	300792178	YMNJERXPUVUIAA-UHFFFAOYSA-N	169.224	1.507	0	50	ADAA	
Cc1c(C=O)cnn1C1CCC1	1554770625	NTZXAQUDBMQBKQ-UHFFFAOYSA-N	164.208	1.729	0	50	ADAA	
C=CC(=O)N1CCC[C@H]1c1ccon1	1776004990	VXOKOXVRXOAXSO-VIFPVBQESA-N	192.218	1.524	0	50	ADAA	
FC1(F)C[C@H]2CNC[C@@H](C1)C2(F)F	1857783873	FSKJAUJWSJOFOG-OLQVQODUSA-N	197.175	1.886	0	50	ADAA	
COc1ccc(OCC(=O)O)cc1	78023	BHFSBJHPPFJCOS-UHFFFAOYSA-N	182.175	1.159	0	50	ADAA	biogenic
Cc1occc1C(=O)O	152320	CFGQZVOVFIZRMN-UHFFFAOYSA-N	126.111	1.286	0	50	ADAA	in-vitro
Nc1cccc(F)c1F	409208	YCCQGFYAVUTQFK-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	
O=C1CCc2ccc(F)cc21	1443041	LVUUCFIQQHEFEJ-UHFFFAOYSA-N	150.152	1.955	0	50	ADAA	in-vitro
c1cncc(C2OCCO2)c1	1644761	JOABOGUAKIFOQA-UHFFFAOYSA-N	151.165	1.127	0	50	ADAA	
CC(=O)c1ccccn1	1655483	AJKVQEKCUACUMD-UHFFFAOYSA-N	121.139	1.284	0	50	ADAA	endogenous,in-man
Cc1cc(C)n2nc(O)cc2n1	1730223	GTMSGUGXMUVWIS-UHFFFAOYSA-N	163.180	1.052	0	50	ADAA	
O=C(O)[C@H]1CCN1Cc1ccccc1	1754532	WHUOCTPLGJOLFL-SNVBAGLBSA-N	191.230	1.346	0	50	ADAA	in-vitro
OCCCNCc1ccccc1	1758567	ZQJXSIOFSZYGMH-UHFFFAOYSA-N	165.236	1.159	0	50	ADAA	in-vitro
CCCCCCNC(N)=S	2168510	LMYQWQCDUHNQLF-UHFFFAOYSA-N	160.286	1.400	0	50	ADAA	in-vitro
NNc1ccc2c(c1)CCC2	2546168	TZQWYTNGPYDSEM-UHFFFAOYSA-N	148.209	1.461	0	50	ADAA	in-vitro
C[C@@H](N)Cc1cccs1	4384267	NYVQQTOGYLBBDQ-ZCFIWIBFSA-N	141.239	1.638	0	50	ADAA	in-vitro
O[C@@H]1CCCCC[C@H]2C[C@H]21	5048812	RRSIBCFTNCBDRU-DJLDLDEBSA-N	140.226	1.948	0	50	ADAA	
CC(C)Oc1ccc(C(N)=O)cc1	8570294	CFBLSYXKTPNMCD-UHFFFAOYSA-N	179.219	1.573	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1cc(C)ccn1	8656444	LYKNMRJOZGSSPV-UHFFFAOYSA-N	192.218	1.308	0	50	ADAA	in-vitro
CC(C)C(=O)N1CCCC[C@H]1C(=O)O	11638396	MQRWLGCCLNOSLL-QMMMGPOBSA-N	199.250	1.108	0	50	ADAA	in-vitro
Cc1ccc(C)c(O[C@@H](C)C(N)=O)c1	13710093	QXCOMTZIAAWZRE-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	
CC(=O)Nc1ccncc1	16102283	BIJAWQUBRNHZGE-UHFFFAOYSA-N	136.154	1.040	0	50	ADAA	in-vitro
O=c1nc(-c2ccccc2)cc[nH]1	17111095	LDORHCBMWSQLIU-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	in-vitro
CCc1nc(CN)cs1	19089816	HZZPGOJICYGVTC-UHFFFAOYSA-N	142.227	1.164	0	50	ADAA	
CC[C@@H](N)c1ccccn1	19091453	ARIBPNACTHQUIK-SSDOTTSWSA-N	136.198	1.491	0	50	ADAA	in-vitro
CC[C@@H](C)NC(=O)c1coc(C)n1	22606261	LIPGKTGXYUUTLJ-ZCFIWIBFSA-N	182.223	1.511	0	50	ADAA	
O=C(O)C(=O)C1CCCCC1	31302867	IMCSZGFLUYCDOG-UHFFFAOYSA-N	156.181	1.220	0	50	ADAA	in-vitro
COC1=N[C@H](C)CCCC1	39212406	AIIZTMVEDWKDQE-SSDOTTSWSA-N	141.214	1.994	0	50	ADAA	
CCOC(=O)[C@@H](C)CN1CCCC1	40571961	ZTPCGCDBGYYBLR-VIFPVBQESA-N	185.267	1.281	0	50	ADAA	
c1cncc(COC[C@@H]2CCNC2)c1	51888450	BFWLEZJNBVFENH-LLVKDONJSA-N	192.262	1.208	0	50	ADAA	
OCc1nc(Cl)c(O)cc1Cl	66054324	YWXKGQHEXLFGDI-UHFFFAOYSA-N	194.017	1.586	0	50	ADAA	in-vitro
CCC(Cl)(CC)C(N)=O	71772987	AFVUGDZUMJEIHX-UHFFFAOYSA-N	149.621	1.269	0	50	ADAA	
C[C@H]1C(=O)N[C@@]2(C)C(Cl)=C[C@@H]12	71785288	BHGQEWXOETYWBS-GLDDHUGJSA-N	171.627	1.264	0	50	ADAA	
C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)C1=O	71786155	GPLQSLHBTPFQHO-VGMNWLOBSA-N	196.246	1.365	0	50	ADAA	
CCOC(=O)c1sc(C)nc1O	91366097	XYSFQGYOGXKLQW-UHFFFAOYSA-N	187.220	1.334	0	50	ADAA	in-vitro
CNc1ccnc(Br)c1	96028550	ATSKYIMSPYCKFF-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O=[S@](O)c1ccc2ncsc2c1	116864168	HLHPQIKDBOUDKN-UHFFFAOYSA-N	199.256	1.877	0	50	ADAA	
C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230118857	DCTAOWVAPKXFEG-YXZBHFDYSA-N	174.243	1.912	0	50	ADAA	
C[C@H]1C[C@]2(C)C[C@@H](C)[C@]1(CO)CO2	239415461	UMZWMUSNXDYWDC-FAUIJHMISA-N	184.279	1.820	0	50	ADAA	biogenic
CN[C@@H]1C[C@@H](OC)C12CCC2	241160580	JYKPJVYIZCJYEC-HTQZYQBOSA-N	155.241	1.163	0	50	ADAA	
CC1(C)CC[C@H](CN)OC1	584883944	PQYHDFSCTLZKIO-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
CC(C)C[C@H](N)[C@]1(O)CCSC1	958527649	COVUXQUQSCYGLN-IUCAKERBSA-N	189.324	1.228	0	50	ADAA	
Cc1nc(C)nc(NC2CC2)n1	958528816	IICGJPGZOOIQRF-UHFFFAOYSA-N	164.212	1.063	0	50	ADAA	
C[S@]1(=O)=NCc2cc(O)ccc21	1857783483	SRRHQGVMXNEDMW-GFCCVEGCSA-N	183.232	1.363	0	50	ADAA	
CC(=O)N(C(C)=O)c1nccs1	45544	RGGUPSULCPFWCO-UHFFFAOYSA-N	184.220	1.043	0	50	ADAA	
CNc1ncc(C(C)=O)s1	1399953	PERJPWBBSJQZKA-UHFFFAOYSA-N	156.210	1.387	0	50	ADAA	
NC(=O)c1ncc(Cl)cc1Cl	1655489	QIRSAVRBVNYEMF-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2cc(F)ccc12	2513827	KNPFUABTEGLQBG-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
Cc1cccc(CC(=O)O)c1C	2518330	AMPNBNGNPLXMOP-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	in-vitro
O=C1C(=O)N2CCCc3cccc1c32	3623081	KNEFHXSZIJKTPK-UHFFFAOYSA-N	187.198	1.162	0	50	ADAA	in-vitro
NCCCCCN1CCCCC1	4226770	PXENHTLQNXTYRL-UHFFFAOYSA-N	170.300	1.601	0	50	ADAA	in-vitro
c1ccc(CO[C@@H]2CCCNC2)cc1	14631576	VOVVHNIABAJHJZ-GFCCVEGCSA-N	191.274	1.955	0	50	ADAA	in-vitro
Cc1n[nH]c(C)c1[C@H](C)O	26546788	GIZKZNQKAGBVAE-LURJTMIESA-N	140.186	1.080	0	50	ADAA	in-vitro
CCC(O)(CC)C1=CCCO1	43198811	JNNOISIZLTYGBA-UHFFFAOYSA-N	156.225	1.842	0	50	ADAA	
Nc1c(C=O)ccnc1Cl	85210693	GKWMWWUBXMYJEU-UHFFFAOYSA-N	156.572	1.130	0	50	ADAA	in-vitro
COc1ccc2ncc(F)cc2n1	91297033	JRNKDUBTSNDYCD-UHFFFAOYSA-N	178.166	1.778	0	50	ADAA	
CNc1nnccc1Br	95628536	YLKMMHJLDGHZEL-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
NCCc1ccc(CCC(=O)O)cc1	167183521	WRDNEIWSNLKAMD-UHFFFAOYSA-N	193.246	1.205	0	50	ADAA	
CC(F)(F)c1cncc(C(=O)O)c1	238208119	VTOXZHIQYFUZCW-UHFFFAOYSA-N	187.145	1.892	0	50	ADAA	
Nc1noc2c1CC(F)(F)CC2	257954644	WPGOVSXCFLJZNE-UHFFFAOYSA-N	174.150	1.381	0	50	ADAA	
C[C@](N)(C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	306316334	RBSMHWGJMWIJEK-AZQAYCESSA-N	183.251	1.225	0	50	ADAA	
CCO[C@H]1C[C@H](C)N[C@H](C)C1	307327158	IMTMUXALKHSDOW-AYMMMOKOSA-N	157.257	1.552	0	50	ADAA	
Cc1nocc1CN1CCC[C@H]1CF	334209783	DBLVQJRHUJXMFY-JTQLQIEISA-N	198.241	1.917	0	50	ADAA	
CCC[C@H](C)n1ncc(N)n1	685951240	QMTWMOKDPQLKCF-LURJTMIESA-N	154.217	1.221	0	50	ADAA	
Cn1c(-c2cc[nH]n2)cnc1Cl	725272894	ONXUVBZPAUWWPS-UHFFFAOYSA-N	182.614	1.464	0	50	ADAA	
NC[C@]1(Cl)CC12CCC2	1857783852	ALNICSISSJPUAH-SSDOTTSWSA-N	145.633	1.497	0	50	ADAA	
CC1(C)CCO[C@@H](CC(=O)O)C1	1857783963	WCWRHTUYUVPENS-ZETCQYMHSA-N	172.224	1.666	0	50	ADAA	
Nc1snnc1-c1ccccc1	128073	VPHYLVGCMWSAEJ-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
O=C(O)c1cccc(C(=O)O)c1F	141849	DWOLBEJAJWCIGK-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	in-vitro
Cc1ccc(N)c(N)c1	331686	DGRGLKZMKWPMOH-UHFFFAOYSA-N	122.171	1.159	0	50	ADAA	in-vitro
O=C(O)c1cccc(F)c1F	409195	JLZVIWSFUPLSOR-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	
O=C(NC1CCCC1)c1ccco1	409443	OFDJFVIXJSJPPD-UHFFFAOYSA-N	179.219	1.952	0	50	ADAA	
C=CC(=O)OCC(C)C	1577264	CFVWNXQPGQOHRJ-UHFFFAOYSA-N	128.171	1.372	0	50	ADAA	in-vitro,metabolite
CCNC1CCCCC1	1693374	AGVKXDPPPSLISR-UHFFFAOYSA-N	127.231	1.929	0	50	ADAA	in-vitro
COC(CNCc1ccccc1)OC	1714063	LODLUMZUJRFPLU-UHFFFAOYSA-N	195.262	1.395	0	50	ADAA	in-vitro
OCCCNCc1ccc(Cl)cc1	2533916	IIECOMXFSFQMMM-UHFFFAOYSA-N	199.681	1.812	0	50	ADAA	
C=Cc1ccc(CO)cc1	2566080	CLECMSNCZUMKLM-UHFFFAOYSA-N	134.178	1.822	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)N1CCCCC1	5325936	ITYAIFQYIIUEEY-SECBINFHSA-N	185.267	1.424	0	50	ADAA	
O[C@H](c1cccs1)C1CCNCC1	11630769	GBVBWWGQKWSZTG-JTQLQIEISA-N	197.303	1.781	0	50	ADAA	in-vitro
CCCc1cc(C(=O)O)on1	12396711	JHEZCMNYXDKGTQ-UHFFFAOYSA-N	155.153	1.325	0	50	ADAA	in-vitro
Cc1nc(C(=O)NCCC(C)C)co1	22538379	MGDXRPHBNMXSOW-UHFFFAOYSA-N	196.250	1.759	0	50	ADAA	
O=C(O)/C=C\c1cccc2c1OCO2	25724630	NWSIULATLGKZGF-PLNGDYQASA-N	192.170	1.513	0	50	ADAA	
COC(=O)c1ccc(N)c(C(C)=O)c1	34534582	UWOWQJXAUBYDTF-UHFFFAOYSA-N	193.202	1.258	0	50	ADAA	in-vitro
C[C@H](O)[C@H](C)NC(=O)OC(C)(C)C	34562514	CHYWVAGOJXWXIK-BQBZGAKWSA-N	189.255	1.280	0	50	ADAA	in-vitro
COc1nccc2cnn(C(C)=O)c12	45067960	JRIVZMPHOYYQPF-UHFFFAOYSA-N	191.190	1.100	0	50	ADAA	
NC1(c2cccc(F)c2)COC1	67802748	PSDJGNPRMMIFOB-UHFFFAOYSA-N	167.183	1.010	0	50	ADAA	in-vitro
COc1cccc(CN(C)N)c1	71495948	PUJZWBADTHASAD-UHFFFAOYSA-N	166.224	1.001	0	50	ADAA	
CCc1ccnc(C=O)c1	72231373	PJTWJHFVBSRCMW-UHFFFAOYSA-N	135.166	1.457	0	50	ADAA	
Cc1cc(S(C)(=O)=O)ccc1F	88189904	DCBXIJWSGFNBFS-UHFFFAOYSA-N	188.223	1.538	0	50	ADAA	in-vitro
COC(=O)c1cc(C)c(O)cc1C	95093042	VZEFUBJGXCSOBD-UHFFFAOYSA-N	180.203	1.796	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	100060829	LDUKQFUHJZHLRC-MQIGXGKASA-N	150.221	1.579	0	50	ADAA	in-vitro
CCCN(C)c1ccc(CN)nc1	122367633	MBBWDZLVJDDYMM-UHFFFAOYSA-N	179.267	1.387	0	50	ADAA	
CC(C)OC(=O)C[C@H](N)C(C)C	129313663	OOPOLNQHNIOTNP-QMMMGPOBSA-N	173.256	1.311	0	50	ADAA	
Cn1cncc1-c1c(N)cncc1F	146942110	HPEYNFJYHVFKPH-UHFFFAOYSA-N	192.197	1.203	0	50	ADAA	
COC(OC)c1cc(C=O)ccn1	223696605	LNRAREFLIWNDPM-UHFFFAOYSA-N	181.191	1.186	0	50	ADAA	
CC[C@H](NC1(C(N)=O)CC1)[C@H]1C[C@H]1C	635527918	NBRDDWYFZXRLDJ-VGMNWLOBSA-N	196.294	1.029	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H](OC)C12CCC2	712917263	WVQPKXYSOTXUCG-BDAKNGLRSA-N	195.262	1.246	0	50	ADAA	
O=C(O)C[C@H]1C[C@@H](O)C12CCC2	1535647583	UPKXMUDJGQGEFX-RNFRBKRXSA-N	170.208	1.012	0	50	ADAA	
O=C1NCC(F)(F)Oc2ccccc21	1875347308	SZFKFCQCDWXWRD-UHFFFAOYSA-N	199.156	1.402	0	50	ADAA	
Cc1cnnc(-c2cnn(C)c2)c1C	2356156156	UAKZCWJUBJUQQN-UHFFFAOYSA-N	188.234	1.494	0	50	ADAA	
C=C[S@@](=O)c1ccccc1	391882	MZMJHXFYLRTLQX-JTQLQIEISA-N	152.218	1.938	0	50	ADAA	in-vitro
COC(=O)CSc1nccc(C)n1	574226	IDVPHPDRCZRYRI-UHFFFAOYSA-N	198.247	1.050	0	50	ADAA	
COc1cc(N)ccc1C	2018427	ONADZNBSLRAJFW-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
CCCCC[C@H](O)CC(=O)O	2019242	NDPLAKGOSZHTPH-ZETCQYMHSA-N	160.213	1.402	0	50	ADAA	endogenous,in-man
CC(=O)Cn1ccc(C(F)(F)F)n1	2537948	PXFXQBQKIGSSKH-UHFFFAOYSA-N	192.140	1.491	0	50	ADAA	
COCCc1ccc(O)cc1	2566176	FAYGEALAEQKPDI-UHFFFAOYSA-N	152.193	1.581	0	50	ADAA	in-vitro
COC(=O)Cc1nc(C)cs1	4218403	MTVVMHZOBFCPMW-UHFFFAOYSA-N	171.221	1.167	0	50	ADAA	in-vitro
Cn1/c(=N/N)sc2ccccc21	4501407	PHOLIFLKGONSGY-NTMALXAHSA-N	179.248	1.014	0	50	ADAA	in-vitro
CCCCSC(=N)N	4582268	BPMPPVUBRPXMNX-UHFFFAOYSA-N	132.232	1.413	0	50	ADAA	in-vitro
C[C@H](O)[C@H]1C[C@H](CC(=O)O)C1(C)C	4683205	JYNRDUMRXYBIKG-XLPZGREQSA-N	186.251	1.504	0	50	ADAA	
N[C@@H](CCO)c1cccc(F)c1	12649860	ZCLXAQLZFPYYQJ-VIFPVBQESA-N	169.199	1.208	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CNc2ccccc21	14984319	RXHBTEVUVWXEBO-SSDOTTSWSA-N	163.176	1.280	0	50	ADAA	in-vitro
O=c1[nH]c2cccc(Cl)c2c(=O)o1	19045953	NIGOFAVNIBBNJV-UHFFFAOYSA-N	197.577	1.135	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](C)N1N	19169210	UAHWWAIVYPJROV-KNVOCYPGSA-N	128.219	1.123	0	50	ADAA	in-vitro
Nc1cc(N2CCCC2)ccn1	20357571	RKWAPJTWMVCWIE-UHFFFAOYSA-N	163.224	1.264	0	50	ADAA	in-vitro
OC1(c2cccs2)CCNCC1	32919514	BYSHXPGDGVBPHI-UHFFFAOYSA-N	183.276	1.319	0	50	ADAA	
O=C(O)[C@H]1CCO[C@H]1c1ccccc1	38342054	BFRVALJPWDJRTR-UWVGGRQHSA-N	192.214	1.849	0	50	ADAA	
COc1cc(C(=O)O)c(F)cc1N	63772434	AOFWIQANMFITAG-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	in-vitro
CC[C@@H](N)c1cn2ccsc2n1	64038069	NRSSYTGBJIWIMD-ZCFIWIBFSA-N	181.264	1.806	0	50	ADAA	
Nc1nc2ccc(Cl)cc2c(=O)[nH]1	71773827	CJKXQWRVWOTKRW-UHFFFAOYSA-N	195.609	1.159	0	50	ADAA	
Cc1cnc2[nH]c(C(=O)O)cc2c1	95830280	MLSMBSUFCMOUBM-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
Nc1nc2cccc(C(=O)O)c2o1	97757400	WCFQPYBEURIMPK-UHFFFAOYSA-N	178.147	1.108	0	50	ADAA	
O=C(O)c1ccn(C(F)(F)F)n1	146564667	KTHBHWQFPDROPX-UHFFFAOYSA-N	180.085	1.058	0	50	ADAA	
Cc1nc(CN[C@@H](C)CC(C)C)no1	170685739	WDADIFKZIDSAPY-QMMMGPOBSA-N	197.282	1.902	0	50	ADAA	
FC1(F)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1(F)F	229898311	OBMJVYQRSVXUKM-ZXXMMSQZSA-N	194.127	1.840	0	50	ADAA	
C[C@@]1(C(=O)O)CC(F)(F)C1(F)F	238476516	VDSKVECFNLWSIH-BYPYZUCNSA-N	186.104	1.752	0	50	ADAA	
C[C@@H]1CNC[C@H]1C(F)(F)F	306312189	VVFRGHXNCFXAKT-RFZPGFLSSA-N	153.147	1.404	0	50	ADAA	
CC[C@@H]1NCC[C@@H]1N1CCCC1	575550700	VPNWARVBIWQBQX-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	
CN(C)c1cccnc1	163358	JEDHEXUPBRMUMB-UHFFFAOYSA-N	122.171	1.148	0	50	ADAA	in-vitro
CCOc1c(N)cccc1N	399147	BKDSNCOOXRTURC-UHFFFAOYSA-N	152.197	1.250	0	50	ADAA	
Cc1cccc(C(N)=O)c1	409183	WGRPQCFFBRDZFV-UHFFFAOYSA-N	135.166	1.094	0	50	ADAA	in-vitro
COc1cc([C@H](C)O)ccc1O	1433190	BDRRAMWDUCXAKG-LURJTMIESA-N	168.192	1.454	0	50	ADAA	in-vitro
CC(C)C(O)C(C)C	1648183	BAYAKMPRFGNNFW-UHFFFAOYSA-N	116.204	1.659	0	50	ADAA	
Cn1ccc2c1CCCC2=O	1719179	DZQFXLPORSTNMP-UHFFFAOYSA-N	149.193	1.544	0	50	ADAA	in-vitro
Cc1ccc(CC(=O)O)cc1	2504407	GXXXUZIRGXYDFP-UHFFFAOYSA-N	150.177	1.622	0	50	ADAA	
O=c1[nH]cnc2cc(F)ccc12	2548718	KCORZHJVTZIZFD-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)c(OC)c1	2566119	DJLFOMMCQBAMAA-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
CCNCc1cccs1	4205747	LZRQTSDHULJXBN-UHFFFAOYSA-N	141.239	1.858	0	50	ADAA	in-vitro
CC[C@@H](CO)NCc1ccc(C)s1	5907672	ADXRTVOBINTIFG-VIFPVBQESA-N	199.319	1.917	0	50	ADAA	
c1ccc(OC2CCNCC2)nc1	6616681	XORIOVHPKOZEMR-UHFFFAOYSA-N	178.235	1.212	0	50	ADAA	in-vitro
Cc1cc(NC(=O)CCN)ccc1F	8732991	PACFAMJVBAJQDE-UHFFFAOYSA-N	196.225	1.421	0	50	ADAA	
CCn1cc(CNC(C)(C)C)cn1	9286897	JMYWLOHKVIPFJR-UHFFFAOYSA-N	181.283	1.791	0	50	ADAA	
O[C@@H](c1cccs1)C1CCNCC1	11630770	GBVBWWGQKWSZTG-SNVBAGLBSA-N	197.303	1.781	0	50	ADAA	in-vitro
NCc1cc2ccc(F)cc2[nH]c1=O	11980071	LBGNVBHSPVERES-UHFFFAOYSA-N	192.193	1.126	0	50	ADAA	
CNC(=O)COc1ccccc1C	12137618	PJPUZWDCBFNFAY-UHFFFAOYSA-N	179.219	1.120	0	50	ADAA	
Nc1nccc(-c2ccccc2O)n1	15022167	PAHHIHLLTIABLF-UHFFFAOYSA-N	187.202	1.431	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1ccc(N)nc1	19735471	GXLHWGSBMOMMOD-GQCTYLIASA-N	192.218	1.240	0	50	ADAA	in-vitro
CCc1ccc(C(=O)O)cc1N	22008284	LLZSVDFDTYGEEG-UHFFFAOYSA-N	165.192	1.529	0	50	ADAA	in-vitro
Cc1nscc1N	26461281	OENNKQQMHQUBLY-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
COc1ccc(-c2nnc(O)o2)cc1	32170224	YRYGGQXFJDSZLH-UHFFFAOYSA-N	192.174	1.451	0	50	ADAA	in-vitro
Nc1cc(C(=O)O)c(F)cc1F	32628254	AMOPVOVLPZDNMD-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	
COC(=O)/C=C/C1CCCC1	38778462	DKBNVGOWHNOALZ-VOTSOKGWSA-N	154.209	1.906	0	50	ADAA	in-vitro
c1ccc(CN2CCOC2)cc1	71765656	FQNODHUYZYLTPN-UHFFFAOYSA-N	163.220	1.476	0	50	ADAA	in-vitro
COC(=O)c1cn2ccccc2n1	71791115	VWOXYENNPRDCGO-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
N[C@H]1C[C@H]2CC[C@H]1C2	100059847	JEPPYVOSGKWVSJ-ACZMJKKPSA-N	111.188	1.134	0	50	ADAA	in-vitro
CC(F)(F)C(C)(C)C(=O)O	147825937	KBPAOLBWGLCGHD-UHFFFAOYSA-N	152.140	1.752	0	50	ADAA	
COc1cc(F)c(C)cc1O	238346287	KUKDPPPPSDXZTF-UHFFFAOYSA-N	156.156	1.848	0	50	ADAA	
N[C@H]1C[C@@H]1c1ccnn1-c1ccccc1	263619748	ULUNAKUGKIQXAL-QWRGUYRKSA-N	199.257	1.687	0	50	ADAA	
OC[C@@H]1C[C@H](F)CN1C1CCCC1	306505904	UQPKTMOXFPUTTE-WPRPVWTQSA-N	187.258	1.334	0	50	ADAA	
c1cc(NC[C@@H]2CCCO2)cnn1	521399217	VACRFNXVJJFRBU-VIFPVBQESA-N	179.223	1.068	0	50	ADAA	
COC(=O)c1sccc1OC	82791	MWADWXJPBMFRGL-UHFFFAOYSA-N	172.205	1.543	0	50	ADAA	
COC(=O)c1ccc(Cl)nc1	153667	RMEDXVIWDFLGES-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
Cc1c(N)cccc1CO	389568	UVYZMJMDIMWDNJ-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	
CCOC(=O)c1ccccn1	391889	FQYYIPZPELSLDK-UHFFFAOYSA-N	151.165	1.258	0	50	ADAA	in-vitro
O=C(NCc1ccco1)c1ccco1	399165	MJFIAAOIDQJCHO-UHFFFAOYSA-N	191.186	1.803	0	50	ADAA	
O=CC(=O)c1ccc(F)cc1	1595133	IPWSCROFORAGJW-UHFFFAOYSA-N	152.124	1.207	0	50	ADAA	in-vitro
CC(C)(C)C[C@@](C)(O)CO	1682992	GPORQXXDDLVISL-MRVPVSSYSA-N	146.230	1.166	0	50	ADAA	
COC(=O)c1cc(C)c(C)cc1N	1697921	OEBNORXUIYOXGB-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
C=Cc1ccc(S(=O)(=O)O)cc1	1841096	MAGFQRLKWCCTQJ-UHFFFAOYSA-N	184.216	1.576	0	50	ADAA	in-man
O=Cc1cccc(F)c1O	2242717	NWDHTEIVMDYWQJ-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
OCc1cc(F)c(F)c(F)c1	2575053	HRSFRSLKOPFWMZ-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
COc1ccccc1[C@H](C)O	3861370	DHHGVIOVURMJEA-ZETCQYMHSA-N	152.193	1.749	0	50	ADAA	in-vitro
OC[C@@H]1CCN(Cc2ccccc2)C1	4202933	QPQQBJDSKDWQMJ-GFCCVEGCSA-N	191.274	1.501	0	50	ADAA	in-vitro
NC1=NC(=O)[C@H](c2ccccc2)S1	6112216	YAMZDYXKCLQXKP-ZETCQYMHSA-N	192.243	1.316	0	50	ADAA	
COC(=O)C1(CN)CCCCC1	12650227	ACVKFIYOVXQWEM-UHFFFAOYSA-N	171.240	1.069	0	50	ADAA	in-vitro
O=c1[nH][nH]c(=S)n1C1CCCCC1	13658470	XLRPFBACBJJYFG-UHFFFAOYSA-N	199.279	1.739	0	50	ADAA	
c1ccc([C@H]2CCN2)cc1	15635658	CLNGGMJEJSANIE-SECBINFHSA-N	133.194	1.721	0	50	ADAA	in-vitro
Oc1ccc(-n2cccn2)cc1	39233423	ZAWSQVRNWFGLQP-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	in-vitro
O[C@@H]1CCc2cc(F)ccc21	39947730	FFJGCSVJFOTPEO-SECBINFHSA-N	152.168	1.805	0	50	ADAA	in-vitro
C[C@H](N)CCNC(=O)OC(C)(C)C	39952151	MSCLVLGMLLYXFV-ZETCQYMHSA-N	188.271	1.248	0	50	ADAA	in-vitro
Cc1cccc2c(N)[nH]nc12	44699934	JYTHNNWTAZPKPW-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
CC(=O)C[C@@]1(C)C[C@H](C)C(=O)O1	45027637	RAXRMYHHFHRYRG-IMTBSYHQSA-N	170.208	1.307	0	50	ADAA	
Cc1c[nH]c2nc(Cl)ncc12	81990527	VANYVMUNLQUYNO-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CCC1=O	95725485	XLCYHPABMXGUFH-ZCFIWIBFSA-N	185.223	1.243	0	50	ADAA	in-vitro
CC(C)[C@@H]1C[C@@]2(O)O[C@@]1(O)C[C@H]2C	138951202	VKIWUMMASSJITR-RGOKHQFPSA-N	186.251	1.096	0	50	ADAA	
CCc1cc(C(=O)OC)ccc1N	139815588	BUHJYJUFJWHZKI-UHFFFAOYSA-N	179.219	1.618	0	50	ADAA	
CC1=CCC(CO)=CC1	145172988	ANSZYVPUPWNYIV-UHFFFAOYSA-N	124.183	1.645	0	50	ADAA	
CC1(C)CNC[C@]2(C[C@H]3CC[C@H]2C3)O1	250813193	VSLNKMCKKONMLH-NHCYSSNCSA-N	195.306	1.944	0	50	ADAA	
NC1(CO)CC2(CCCC2)C1	259201873	JDUNPCYYCNAGLP-UHFFFAOYSA-N	155.241	1.030	0	50	ADAA	
C[C@H](N)c1nccc(C(F)F)n1	306521259	MPYIKCQSDUSUCM-BYPYZUCNSA-N	173.166	1.434	0	50	ADAA	
CN(C)[C@H]1CCN[C@H]1c1ccccc1	601012402	FRGHMRZOBIRFHU-RYUDHWBXSA-N	190.290	1.651	0	50	ADAA	
Cc1cnc(Cl)c([S@](=O)O)c1	675060573	DJCDFPDLHVTXHR-UHFFFAOYSA-N	191.639	1.624	0	50	ADAA	
O[C@H]1C[C@H]2C[C@H]1C[C@@H]2F	1772715981	GDMBWRBRTAHQJC-BWBBJGPYSA-N	130.162	1.115	0	50	ADAA	
O=C1NC(=O)c2cccc3cccc1c23	24215	XJHABGPPCLHLLV-UHFFFAOYSA-N	197.193	1.723	0	50	ADAA	biogenic,in-vitro
COC(=O)c1ccc(C(=O)O)s1	333196	HYHZGBOWRWIEGW-UHFFFAOYSA-N	186.188	1.233	0	50	ADAA	in-vitro
CC(=O)Oc1cccnc1	388199	QZDWODWEESGPLC-UHFFFAOYSA-N	137.138	1.007	0	50	ADAA	in-vitro
O=C1CCC(=O)[C@H]2CC=CC[C@H]12	391303	NMUVKWGLYGWFCC-YUMQZZPRSA-N	164.204	1.501	0	50	ADAA	
CCOC(=O)Cc1ccc(OC)cc1	1615238	DOCCDOCIYYDLGJ-UHFFFAOYSA-N	194.230	1.801	0	50	ADAA	in-vitro
COc1ccccc1SCCO	2511122	RCFKBAONIIUPAU-UHFFFAOYSA-N	184.260	1.780	0	50	ADAA	
Nc1ccc(O)cc1F	2555149	MNPLTKHJEAFOCA-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
COc1cccc2c1C[C@H](N)CC2	2567336	RVKOHSCTEHZRRT-SECBINFHSA-N	177.247	1.511	0	50	ADAA	in-vivo
CCc1ccccc1OCCNC	5911937	VIKWYIGBGCPHGN-UHFFFAOYSA-N	179.263	1.847	0	50	ADAA	
Nc1ccc(-c2ncccn2)cc1	12370551	RUVNVJCKWOOLOH-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
Cc1ccc2nc(CCCO)[nH]c2c1	15635414	JAGPUKBUCSGTCH-UHFFFAOYSA-N	190.246	1.796	0	50	ADAA	in-vitro
O=C(O)c1cc(-c2ccncc2)on1	20444809	HTIKJHQMKVJKCZ-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	in-vitro
Cn1cccc1CCC(=O)O	20520753	XSAZQIFVNCTKEU-UHFFFAOYSA-N	153.181	1.042	0	50	ADAA	in-vitro
CC[C@H](Oc1ccc(F)cc1)C(N)=O	22508580	MUIDSKYDDAOJOO-VIFPVBQESA-N	197.209	1.468	0	50	ADAA	
Clc1cnc(Br)cn1	30678093	UXCPLGLOAZWCKO-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
CCc1ccc(OC)cc1O	39242432	HPURPVUTEGLILL-UHFFFAOYSA-N	152.193	1.963	0	50	ADAA	in-vitro
COCO[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C	43763728	KBXOJFIUQIEUIE-QXFUBDJGSA-N	198.262	1.611	0	50	ADAA	
COC(C1CC1)C1CC1	45070455	XUJAGLGNBAAWFN-UHFFFAOYSA-N	126.199	1.821	0	50	ADAA	
CCOC(=O)[C@H](N)Cc1ccccc1	54954623	CJGXMNONHNZEQQ-SNVBAGLBSA-N	193.246	1.120	0	50	ADAA	in-vitro
OC1CC(OCc2ccccc2)C1	66351479	ZGSDRBWWICYJBU-UHFFFAOYSA-N	178.231	1.727	0	50	ADAA	in-vitro
NC1(c2ccc(Cl)cc2)COC1	67173987	FQUPJAVDXIORJK-UHFFFAOYSA-N	183.638	1.524	0	50	ADAA	in-vitro
Cc1nn(C)c2c1[C@H](N)CCC2	72415905	ZRQPINQCQSODAK-SSDOTTSWSA-N	165.240	1.065	0	50	ADAA	
COc1cc(C(=O)O)c(F)cc1C	95080196	NLOLGIGDSLJISN-UHFFFAOYSA-N	184.166	1.841	0	50	ADAA	
FC1(F)C[C@@H]2CC[C@@H](C1)N2	100057890	AKJFMHVBXXBGNT-WDSKDSINSA-N	147.168	1.536	0	50	ADAA	
CC1(C)c2ccccc2C[C@@H]1N	204891087	AMPMIIAPMNUMNH-JTQLQIEISA-N	161.248	1.848	0	50	ADAA	
CO[C@@H]1[C@@H]2C=CCC[C@@H]12	230121541	IMMFIXLVXBUIRX-BWZBUEFSSA-N	124.183	1.597	0	50	ADAA	
Nc1nc2c(s1)CC(F)(F)CC2	257820079	FPPLOQTXSBORAK-UHFFFAOYSA-N	190.218	1.849	0	50	ADAA	
Fc1c(Cl)ncc2cn[nH]c12	307170934	BMFCFVHZHXDKRV-UHFFFAOYSA-N	171.562	1.750	0	50	ADAA	
Cc1nn(CC2CC2)c(C)c1CCO	678763124	RTTLBJTWZICZRO-UHFFFAOYSA-N	194.278	1.445	0	50	ADAA	
Cc1n[nH]cc1-c1cnc(Cl)n1C	725272761	VACGHSVRXONWOC-UHFFFAOYSA-N	196.641	1.772	0	50	ADAA	
COC(=O)c1ccc2c(c1)CCO2	168928	QPGLJPYOFQPEEE-UHFFFAOYSA-N	178.187	1.408	0	50	ADAA	in-vitro
C=CC(=O)N(CC)CC	368826	OVHHHVAVHBHXAK-UHFFFAOYSA-N	127.187	1.041	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@@H]1N	1641408	FEUISMYEFPANSS-BQBZGAKWSA-N	113.204	1.524	0	50	ADAA	
C[C@@]1(C(=O)O)CC1(Cl)Cl	2140843	BIUUWIKPBYWKEQ-BYPYZUCNSA-N	169.007	1.655	0	50	ADAA	in-vitro
Cc1ccc(F)cc1CC(=O)O	2382208	BPWHUOQJJZVQLO-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CSc1ccccc1NN	2533961	CUXIXAPJSZQSIB-UHFFFAOYSA-N	154.238	1.694	0	50	ADAA	in-vitro
Cc1cccc2nc(=O)ccn12	2556841	XVVOALIRSDLWJA-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	in-vitro
COC(=O)[C@@H]1Cc2ccccc2N1	2563871	URORFKDEPJFPOV-VIFPVBQESA-N	177.203	1.196	0	50	ADAA	in-vitro
Cc1no[n+]([O-])c1Oc1ccccc1	3100085	ZWLZZCOSNVBVGI-UHFFFAOYSA-N	192.174	1.409	0	50	ADAA	
OC[C@@H]1CCCCN1Cc1ccco1	3682980	RMMBZHULMFWBRK-JTQLQIEISA-N	195.262	1.626	0	50	ADAA	
C[C@H]1CCN[C@@H](C)C1	4416147	QOZOFODNIBQPGN-BQBZGAKWSA-N	113.204	1.394	0	50	ADAA	in-vitro
CCc1ccc(N)c(O)c1	6870877	VBCFPAKCBOGUBW-UHFFFAOYSA-N	137.182	1.537	0	50	ADAA	in-vitro
CCCn1nc(C)cc1CNCC	9355848	LDLZGVGODUGYCC-UHFFFAOYSA-N	181.283	1.711	0	50	ADAA	
O=C(O)CCc1cc[nH]c1	14684361	RJYXUUHRYSSIKQ-UHFFFAOYSA-N	139.154	1.032	0	50	ADAA	in-vitro
CCCC1CCN(CCO)CC1	15442116	HFAHVTLPMIONSU-UHFFFAOYSA-N	171.284	1.491	0	50	ADAA	
CC1=CC[C@@H]2CNC[C@@H]2C1	18507955	OVBKKDSRBCCWSP-BDAKNGLRSA-N	137.226	1.562	0	50	ADAA	
CC(C)(N)c1cccnc1	19682463	FXIBFBGQYAPGLP-UHFFFAOYSA-N	136.198	1.275	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)c2c(O)cc(O)cc2N1	34065043	BNEPFPNDLPNULY-RXMQYKEDSA-N	193.202	1.485	0	50	ADAA	
O=C(O)c1c[nH]c2ncnc(Cl)c12	35269901	LRWDLEGXXQAORM-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	in-vitro
Clc1cnc2c(c1)OCCO2	66054354	OBBRXSOOGSZXCS-UHFFFAOYSA-N	171.583	1.506	0	50	ADAA	in-vitro
O=C(O)c1cnc2ccc(Cl)nn12	70451334	KCIGXZXAPJTRTG-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	
Cc1nc(NC2CC2)ncc1C(=O)O	70597371	FPLFFUAETBEDEY-UHFFFAOYSA-N	193.206	1.058	0	50	ADAA	
CCn1ccnc1[C@H]1CCCNC1	75869743	NVCUOTKAVBSDHA-VIFPVBQESA-N	179.267	1.370	0	50	ADAA	
Oc1cc(O)c2ccccc2n1	100009415	HDHQZCHIXUUSMK-UHFFFAOYSA-N	161.160	1.646	0	50	ADAA	biogenic,in-vitro
C[C@@H]1COc2c(C(=O)O)cccc21	136823071	DACOAIIJQVVQAQ-ZCFIWIBFSA-N	178.187	1.881	0	50	ADAA	in-vitro
OCC1C2(CC2)C12CC2	137263018	URYINZIMUWFPJK-UHFFFAOYSA-N	124.183	1.169	0	50	ADAA	
COc1ccc2cc(C(=O)O)[nH]c2n1	238373351	ZKSSEMQCSJXNBK-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	
COC(=O)c1ccc2[nH]ncc2c1C	238406726	WWPLAMQHVTUGQK-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
Nc1cc(O)c(C(F)(F)F)cn1	238699301	JMNUEGNRKWULHM-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
NC(=O)[C@]12C[C@@H]3C[C@H](C1)[C@H]1[C@H](C2)[C@@H]31	247713785	LZLALMFTUUNRBN-BYYSCWLGSA-N	177.247	1.154	0	50	ADAA	
CC(C)(C)C1CC(N)(C(=O)O)C1	306451353	AYHNBGJVKFAWNB-UHFFFAOYSA-N	171.240	1.225	0	50	ADAA	
CCN1C[C@H](C)O[C@@H](C2CC2)C1	307052253	JQUYSZFMHSYLJQ-WCBMZHEXSA-N	169.268	1.506	0	50	ADAA	
CC(C)C(=O)NC1CC(C)(F)C1	335459424	YXYQKTIJMDKJHW-UHFFFAOYSA-N	173.231	1.649	0	50	ADAA	
CC(=O)Nc1ccc(N)cc1C	152947	GWFPMSIIVJMYRZ-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	in-vitro
CCOC(=O)/C=C/N1CCCC1	156446	VFFHLZJSZHWXAJ-VMPITWQZSA-N	169.224	1.159	0	50	ADAA	
c1ccc(-n2cccc2)nc1	159271	AWOGYKQLZGNICG-UHFFFAOYSA-N	144.177	1.872	0	50	ADAA	in-vitro
CN1CCSc2ccccc2C1=O	397222	MBMXOJXQNHLJEJ-UHFFFAOYSA-N	193.271	1.864	0	50	ADAA	
Cc1cccnc1F	403518	PHGXUFPYCAWEHK-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	
CC(=O)c1c[nH]cc1C(C)=O	2519512	OUJCBSHOCPFMKG-UHFFFAOYSA-N	151.165	1.420	0	50	ADAA	
CSc1nccc(C=O)n1	2583498	QGJXHPACBLAFFJ-UHFFFAOYSA-N	154.194	1.011	0	50	ADAA	in-vitro
Cc1ccc(OCCN)cc1	2643982	WRJHHZOBJGDIHT-UHFFFAOYSA-N	151.209	1.333	0	50	ADAA	in-vitro
OCCCc1ccccn1	8294977	FVZXYJDGVYLMDB-UHFFFAOYSA-N	137.182	1.007	0	50	ADAA	
Cc1[nH]c2ccccc2c1CN	11950913	DQAIODDNCNXORY-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	
Cc1cc(O)cc2[nH]ncc12	14984668	XMFKGNIMXRPRIX-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCN=C2	21301066	ROFKDDMFBSDICG-UHFFFAOYSA-N	161.204	1.670	0	50	ADAA	in-vitro
COC(=O)c1c(C)cccc1F	21304692	CTCSAWGFOPOVEU-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
C[C@H](O)c1ccsc1	34454788	AJKKZEHIYREOFF-YFKPBYRVSA-N	128.196	1.801	0	50	ADAA	in-vitro
Cc1n[nH]c(C)c1/C=C/C(=O)O	34925008	VNDQAJYMPKNREP-ONEGZZNKSA-N	166.180	1.124	0	50	ADAA	in-vitro
CCOC(=O)Cc1nccs1	36912358	OTMKLBXQEYBHJE-UHFFFAOYSA-N	171.221	1.249	0	50	ADAA	in-vitro
C=Cc1ccccc1N	38582193	KURPPWHPIYBYBS-UHFFFAOYSA-N	119.167	1.912	0	50	ADAA	in-vitro
Cc1cnc2c(c1)CCC[C@H]2O	39213570	IFBPXUKVACXFAS-SECBINFHSA-N	163.220	1.760	0	50	ADAA	
OCc1ccc2ccncc2c1	66322806	VLONTUPZTAEOIH-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
CC1(C)CC(=O)CC(C)(C)N1[O]	100004135	WSGDRFHJFJRSFY-UHFFFAOYSA-N	170.232	1.554	0	50	ADAA	in-vitro
CC(=O)CC(=O)c1cccs1	100004219	BSXCLFYNJYBVPM-UHFFFAOYSA-N	168.217	1.910	0	50	ADAA	
O=c1[nH]oc2c(F)c(F)ccc12	118605866	LUHYHQPKGCDPFB-UHFFFAOYSA-N	171.102	1.399	0	50	ADAA	
CNc1ncc2ccc(C)nc2n1	145364680	GPGYYWQDCFNVOU-UHFFFAOYSA-N	174.207	1.375	0	50	ADAA	
COC[C@H](C)N[C@H]1C[C@H]2CC[C@H]1C2	251022687	ZKFVMPIAYPCFGB-NAKRPEOUSA-N	183.295	1.800	0	50	ADAA	
CN1C[C@@H](N(C)C)CCCC=CC1=O	254451078	QOWWLQWXJMZYGB-JTQLQIEISA-N	196.294	1.115	0	50	ADAA	
C=CC(=O)NC[C@]1(C)CC1(C)C	702007410	WFGFPFXGRCHSLM-JTQLQIEISA-N	167.252	1.725	0	50	ADAA	
Cc1ccsc1C=O	157152	BSQKBHXYEKVKMN-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	
Cc1ccc(F)cc1N	164438	JLCDTNNLXUMYFQ-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
O=C(O)CS[C@@H]1CCCC[C@H]1O	184630	JOIRHGBJDWSWNM-RNFRBKRXSA-N	190.264	1.108	0	50	ADAA	
Nc1ncnc2ccc(Cl)cc12	389257	KMYOLSIBCDCWQQ-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
CN(C)c1ccnc(Cl)n1	1677570	MTEQLYDOCFPCAX-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
O=C1N[C@@]23CC=CC[C@@]12CCC3	1711518	OFEBPXIGIMLSQQ-NXEZZACHSA-N	163.220	1.375	0	50	ADAA	
CC(=O)CC(=O)N[C@H](C)CCC(C)C	1855910	NDOJWLCHAUMMPF-SECBINFHSA-N	199.294	1.906	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)cc1O	2389404	WPWUDDDJTIZBGL-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	
CCC[C@@H](C(=O)O)[C@H](O)CC	2570846	LLPFTSMZBSRZDV-RNFRBKRXSA-N	160.213	1.258	0	50	ADAA	endogenous,world
Cc1ccc2c(c1)C(=O)C(=O)N2C	3183189	XRSLHTIRZNFPFF-UHFFFAOYSA-N	175.187	1.154	0	50	ADAA	in-vitro
C[C@H](N)Cc1ccccc1	6021033	KWTSXDURSIMDCE-QMMMGPOBSA-N	135.210	1.576	0	50	ADAA	fda
O=C1CC[C@H](O)c2ccccc21	6117488	BGPJTIXJFAGUIF-VIFPVBQESA-N	162.188	1.697	0	50	ADAA	biogenic,in-vitro
CC(C)CN1CCC[C@H](CO)C1	12382264	YHWDFDPQFYHWRK-JTQLQIEISA-N	171.284	1.347	0	50	ADAA	in-vitro
O=[N+]([O-])/C=C\c1cccs1	12416547	UTPOWFFIBWOQRK-ARJAWSKDSA-N	155.178	1.996	0	50	ADAA	
CC(C)c1nccn1[C@H](C)C(=O)O	13426462	QMNCDROLDBBKDH-SSDOTTSWSA-N	182.223	1.652	0	50	ADAA	
Cc1cc(C=O)cc(Cl)n1	14982415	VXFREJOQLWBEKN-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
Cc1cccc(CS(=O)(=O)O)c1	15019552	AXFLDORILYNMPW-UHFFFAOYSA-N	186.232	1.383	0	50	ADAA	
CSc1ccccn1	15880094	VLQBSKLZRSUMTJ-UHFFFAOYSA-N	125.196	1.804	0	50	ADAA	in-vitro
CN(C(N)=S)C1CCCCC1	19089020	DRWVZPTVSGKMCK-UHFFFAOYSA-N	172.297	1.495	0	50	ADAA	
Nc1ccnn1C[C@@H]1CC=CCC1	19090075	LADCMDDDHRHNGR-SECBINFHSA-N	177.251	1.822	0	50	ADAA	in-vitro
Cc1cc(Cl)c[nH]c1=O	20358050	CBGCPCNUPUGPIF-UHFFFAOYSA-N	143.573	1.337	0	50	ADAA	in-vitro
COc1cccc2c1CNC2	34368318	DCDSDKAYJZLMEX-UHFFFAOYSA-N	149.193	1.298	0	50	ADAA	in-vitro
O=S(=O)(O)c1ccc(F)cc1F	34575091	FRUWCRYDUOZXFA-UHFFFAOYSA-N	194.158	1.212	0	50	ADAA	
CCc1nc(Br)n[nH]1	36047683	RKNGIWHDLFYCGV-UHFFFAOYSA-N	176.017	1.130	0	50	ADAA	in-vitro
OCc1cc2ncc(O)cc2o1	38534101	WALUGOSWTLIXRH-UHFFFAOYSA-N	165.148	1.026	0	50	ADAA	in-vitro
Fc1ccccc1[C@H]1CNCCN1	38541312	JMLSZQAVDKFFCE-SNVBAGLBSA-N	180.226	1.060	0	50	ADAA	
CC1(C)OC[C@](C)(CCCO)O1	43199223	ZWFCLXDYXYMEFX-VIFPVBQESA-N	174.240	1.301	0	50	ADAA	
Cn1ncc2cc(F)c(C=O)cc21	71790124	QVJLIFWOJJVJSA-UHFFFAOYSA-N	178.166	1.525	0	50	ADAA	in-vitro
COc1n[nH]c2ccc(C=O)cc12	82398872	KYEREGLCUUNJCE-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	
Cc1nc2ccc(C=O)cc2o1	82405219	ICPRUGIXGJLQHU-UHFFFAOYSA-N	161.160	1.949	0	50	ADAA	
Fc1ccc(C2COC2)cc1	90558253	RKIIFJNGVLKJMD-UHFFFAOYSA-N	152.168	1.940	0	50	ADAA	
COC(=N)C[C@@H]1CCOC1	157506349	OULUITAUHPBKQV-LURJTMIESA-N	143.186	1.037	0	50	ADAA	in-vitro
COc1ccc(-n2cc(O)cn2)cc1	196603549	WUVRRXUFBQLQTK-UHFFFAOYSA-N	190.202	1.587	0	50	ADAA	
CC(F)(F)c1nc(C(=O)O)cs1	214708710	RPWYTHKJHWYICX-UHFFFAOYSA-N	193.174	1.953	0	50	ADAA	
C[C@H]1CN(C[C@H]2CCCO2)CCC1=O	238852698	HDGVSLAEBSMFSD-VHSXEESVSA-N	197.278	1.076	0	50	ADAA	
CC(C)Cn1nccc1[C@H]1C[C@H]1N	242750570	ZTSPCCAEFYEOOI-DTWKUNHWSA-N	179.267	1.354	0	50	ADAA	
O=C1C2CC3CC1CC(C2)C3=O	124698	UBIAKEDDKXHXTB-UHFFFAOYSA-N	164.204	1.191	0	50	ADAA	
COc1ccccc1CCC(=O)O	150231	XSZSNLOPIWWFHS-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	in-vitro
CN1CCC[C@@H]1c1ccc(N)nc1	251188	FARGKMUKCFJLSU-SECBINFHSA-N	177.251	1.431	0	50	ADAA	in-vitro
O=C(NCO)c1ccccc1Cl	270475	ASZCEXWMYZQVQH-UHFFFAOYSA-N	185.610	1.020	0	50	ADAA	
C[C@H]1CCO[C@@H](C)O1	393647	VREPYGYMOSZTKJ-NTSWFWBYSA-N	116.160	1.158	0	50	ADAA	in-vitro
COc1ccc(Cl)cc1NC=O	397875	NNRAYKKQQYJMNZ-UHFFFAOYSA-N	185.610	1.917	0	50	ADAA	
CC[C@H](C)NC(=O)c1ccc(N)cc1	1513465	RTELBMMPQVGHFB-QMMMGPOBSA-N	192.262	1.797	0	50	ADAA	in-vitro
O[C@@H]1CCCC[C@@H]1[n+]1ccccc1	1685225	SEDVIBLGTIIBMN-WDEREUQCSA-N	178.255	1.450	0	50	ADAA	
Cc1ccc(C)c(CCO)c1	1691009	JJJCAJWXGQKFCI-UHFFFAOYSA-N	150.221	1.838	0	50	ADAA	in-vitro
CCOc1cccc(CC(=O)O)c1	2149648	HRFLULLBPLPBSW-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	
O=C(O)c1ccoc1C(F)(F)F	2666620	HYIKIZXFYAKIPK-UHFFFAOYSA-N	180.081	1.997	0	50	ADAA	in-vitro
COC(=O)OC(C)(C)C(C)=O	3132372	WQQSEXKKQYDLGG-UHFFFAOYSA-N	160.169	1.137	0	50	ADAA	
Cc1nc[nH]c1Br	4352753	APWKDMLCPWYWKA-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	in-vitro
C[C@H](N)c1nc(-c2cccnc2)no1	4503369	SKYPROWPCJGPQF-LURJTMIESA-N	190.206	1.151	0	50	ADAA	in-vitro
C1=COCCC1	4726938	BUDQDWGNQVEFAC-UHFFFAOYSA-N	84.118	1.311	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CCC(=O)O2	5833808	TWAXWQHDMDUHDN-UHFFFAOYSA-N	162.188	1.847	0	50	ADAA	
COC(=O)c1cnc(SC)nc1C	6921732	OHLGXWUCKHXDGT-UHFFFAOYSA-N	198.247	1.294	0	50	ADAA	in-vitro
CCc1nn(C)c(C(=O)O)c1Cl	14985145	NXAIFVHVBHMNJS-UHFFFAOYSA-N	188.614	1.334	0	50	ADAA	
Cc1c(N)ccc2[nH]ncc12	14985954	MCJKSYZMURIBSI-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Cc1noc([C@@H]2CCCCN2)n1	19089631	ZIBMLRNNEACWHX-ZETCQYMHSA-N	167.212	1.193	0	50	ADAA	in-vitro
OC[C@@H]1Cc2ccccc21	22013206	FJVJYFYHZSSACB-QMMMGPOBSA-N	134.178	1.319	0	50	ADAA	
CNCCN(C)C(=O)OC(C)(C)C	32914891	DFVRUHANEXOZGT-UHFFFAOYSA-N	188.271	1.073	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)CC[C@@H](C)C1=O	34592306	UOVZDAQFOIXQDT-HZGVNTEJSA-N	170.208	1.165	0	50	ADAA	
CCOC(=O)c1noc(C)c1C	35962245	AEROVXUVZLDVPM-UHFFFAOYSA-N	169.180	1.468	0	50	ADAA	in-vitro
O=Cc1cc2ncccc2[nH]1	40448717	DQSXESUAVDEVJI-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CN(C)CCOc1ccc(F)cc1	41202304	KUNDZNSXYFPGGA-UHFFFAOYSA-N	183.226	1.766	0	50	ADAA	
COC(=O)c1cc(OC)ncc1F	47202622	YILZFUOFJGGNCM-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	in-vitro
CN1C(=S)SC(=O)C1(C)C	71774047	BZWITVIVUPRLQG-UHFFFAOYSA-N	175.278	1.255	0	50	ADAA	
FC1(F)CC2(CCNCC2)C1	91362361	CYBQIURZQOPXGG-UHFFFAOYSA-N	161.195	1.785	0	50	ADAA	in-vitro
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCOCC1	100419304	QTPSQJQJAOEZJA-SDDRHHMPSA-N	193.290	1.531	0	50	ADAA	
CC1(C)CCC[C@@](O)(CO)C1	132891515	SHLQDPNJNLYDSM-VIFPVBQESA-N	158.241	1.310	0	50	ADAA	
CC(C)[C@H]1COC(c2cnccn2)=N1	221615014	AYMSXIFDZOUXRX-SECBINFHSA-N	191.234	1.278	0	50	ADAA	
C[C@@H]1CCCCN1[C@H]1CCCNC1	248095323	XLGDVRUTJTXZGE-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	
CC(C)COc1ncccc1O	261493688	HBSCSPGBDIAGOX-UHFFFAOYSA-N	167.208	1.822	0	50	ADAA	
NNc1cccc(Cl)c1	85247	GFPJLZASIVURDY-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
O=C(O)c1cccc(N2CCCC2)c1	112514	HRVWGEKZONYEMK-UHFFFAOYSA-N	191.230	1.985	0	50	ADAA	in-vitro
NC(=O)OCc1ccccc1	157187	PUJDIJCNWFYVJX-UHFFFAOYSA-N	151.165	1.282	0	50	ADAA	
CC(=O)Oc1cccc(C(=O)O)c1C	403290	LHVJUPHCLWIPLZ-UHFFFAOYSA-N	194.186	1.619	0	50	ADAA	in-vitro
O=C(O)c1cccc(Cl)c1O	409232	PPINMMULCRBDOS-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
COc1ccc2c(C=O)c[nH]c2c1	489118	JTEFJNIWWXTBMP-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	biogenic,in-vitro
Cc1c(C(=O)O)oc2c1C(=O)CCC2	533068	ZPTMWVDSVJOEEB-UHFFFAOYSA-N	194.186	1.805	0	50	ADAA	in-vitro
[O-][n+]1ccc(NO)c2ccccc21	901914	XGXCMUKDRZHNCO-UHFFFAOYSA-N	176.175	1.274	0	50	ADAA	in-vitro
Cc1c(O)cccc1F	1732032	OMGVVVBQKWNRQA-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
CCCCCCOCCO	2041054	UPGSWASWQBLSKZ-UHFFFAOYSA-N	146.230	1.576	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccoc1	2534121	BNKBQZFCTFGJOU-LURJTMIESA-N	125.171	1.560	0	50	ADAA	in-vitro
NCCOc1ccc(Cl)cc1	4072701	KSHXAAXEJWSEND-UHFFFAOYSA-N	171.627	1.678	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)c1cccc(F)c1	4548956	NZGXGJORNZGEJV-VIFPVBQESA-N	197.209	1.389	0	50	ADAA	
Nc1[nH]ncc1-c1cccs1	6740902	AYROYQBHFFRDPV-UHFFFAOYSA-N	165.221	1.720	0	50	ADAA	
CCOC(=O)[C@H](CC)n1ccnc1	12396133	RHAAIBCLVLGQBU-QMMMGPOBSA-N	182.223	1.397	0	50	ADAA	
Nc1nnc(-c2cccs2)[nH]1	12404884	XMLRXJVRTGHHIJ-UHFFFAOYSA-N	166.209	1.115	0	50	ADAA	in-vitro
O=c1c(Cl)c[nH]c2[nH]ccc12	14401174	FFIXDFLRBZWVDK-UHFFFAOYSA-N	168.583	1.510	0	50	ADAA	in-vitro
COC(=O)c1c(C)cccc1O	14488785	GPNCYIZKJTXKRO-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
CCC1(CC)C[C@H]1CN	15635392	ZNEANLRFEOLEAL-ZETCQYMHSA-N	127.231	1.771	0	50	ADAA	in-vitro
C1CN[C@@H](C2CC2)C1	19406530	WOUSTBXLCUPLRA-SSDOTTSWSA-N	111.188	1.148	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)N1CCCC1	34925164	MHGPWEICKXUJLS-MRVPVSSYSA-N	171.240	1.034	0	50	ADAA	
Cc1[nH]c2ncccc2c1CC(=O)O	35570071	UZRGDKPJTFSVNZ-UHFFFAOYSA-N	190.202	1.498	0	50	ADAA	in-vitro
O=Cc1ccn2nccc2c1	39061559	HPALNHOPSODBEP-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
COCCC(=O)C(C)C	42436363	VUEKVRBSKXKONO-UHFFFAOYSA-N	130.187	1.248	0	50	ADAA	in-vitro
O=C(O)c1cncc2cc[nH]c12	43220693	BXIDURGCYCMPAE-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CC2(COC2)C1	66340108	VBQAPPFRTPAGTF-UHFFFAOYSA-N	199.250	1.254	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@@H]1OCCN[C@H]21	75565484	HEDFREPCAHJLOR-WDEREUQCSA-N	175.231	1.272	0	50	ADAA	
CNCc1ncccc1C(F)(F)F	95836522	UMMNUJAJZCLIRB-UHFFFAOYSA-N	190.168	1.820	0	50	ADAA	
CC1=NO[C@]2(O)C[C@@H]3[C@@H]([C@H]12)C3(C)C	100399599	GZCUMBXVOIWKDO-CHIQAWFVSA-N	181.235	1.373	0	50	ADAA	
COc1nc(C=O)ccc1Cl	118847037	PDAALXFPGANGAU-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	
CC(C)CO[C@@H](C)OC1COC1	136268470	BBRFILKOEVZFFL-MRVPVSSYSA-N	174.240	1.420	0	50	ADAA	
C[C@H]1OC(=O)c2cccnc21	196017205	WCBNMIZQIWRCCE-RXMQYKEDSA-N	149.149	1.313	0	50	ADAA	
Cc1cc(=O)[nH]c2c1c(Cl)nn2C	238447492	UHBJOGIIZPFFHO-UHFFFAOYSA-N	197.625	1.223	0	50	ADAA	
CCCOc1ncc(O)cc1C	261494070	PDFGDMPDZZBYEN-UHFFFAOYSA-N	167.208	1.884	0	50	ADAA	
C=CC(=O)N1CCS[C@@H](C)CC1	306562948	OSHBAIUZBNDTBV-QMMMGPOBSA-N	185.292	1.526	0	50	ADAA	
C=CC(=O)NC1C[C@H](C)O[C@@H](C)C1	575534939	UUECKCOIEFJFPX-YUMQZZPRSA-N	183.251	1.245	0	50	ADAA	
O=C(O)C[C@H]1C[C@H](O)C12CCC2	1535647585	UPKXMUDJGQGEFX-RQJHMYQMSA-N	170.208	1.012	0	50	ADAA	
[O-][n+]1cc(Cl)cc(Cl)c1	331846	RODXBOIDZPQDBH-UHFFFAOYSA-N	163.991	1.627	0	50	ADAA	in-vitro
CCC(=O)NCc1ccc(OC)cc1	405576	QYMOBEAEFYKMNJ-UHFFFAOYSA-N	193.246	1.721	0	50	ADAA	
NCc1cc(F)ccc1F	409201	GDFBHCMFIUBEQT-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccccc1C(=O)O	1600221	MMJYFEBZBADSNQ-UHFFFAOYSA-N	193.202	1.087	0	50	ADAA	in-vitro
Cc1ccc(C)[nH]1	1673420	PAPNRQCYSFBWDI-UHFFFAOYSA-N	95.145	1.632	0	50	ADAA	endogenous,in-man
CC(C)n1cc[n+](C(C)C)c1	2513722	FYPVBTXELDUXDV-UHFFFAOYSA-N	153.249	1.937	0	50	ADAA	in-vitro
O=C1C[C@@H]2Cc3ccccc3[C@H]12	3123048	OJTQKVOONVRYHJ-GZMMTYOYSA-N	158.200	1.915	0	50	ADAA	
NCC12CC3CC(C1)CC(CN)(C3)C2	3619792	RXEAFMOPSFWZFL-UHFFFAOYSA-N	194.322	1.490	0	50	ADAA	
O=C1COc2ccccc2N1	3883584	QRCGFTXRXYMJOS-UHFFFAOYSA-N	149.149	1.018	0	50	ADAA	in-vitro
COc1cccc(NC(N)=S)c1	5640529	YGMXDSWMRIXNTI-UHFFFAOYSA-N	182.248	1.351	0	50	ADAA	in-vitro
CC(C)(C)NCc1ccccn1	6858815	SZUFARVXWKYOMG-UHFFFAOYSA-N	164.252	1.970	0	50	ADAA	in-vitro
Cc1ccc([C@H]2COCCN2)cc1	11803305	GVJDPIFKBRDIKX-LLVKDONJSA-N	177.247	1.656	0	50	ADAA	in-vitro
CNCC[C@@H]1CCCCO1	19087874	BTHOXOWVAORCIM-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
CC(C)CCNC1CC1	19093093	DFCGUBWPNVTPFC-UHFFFAOYSA-N	127.231	1.785	0	50	ADAA	in-vitro
CN(C)CCNCc1ccc(F)cc1	19582935	DMHLMOUPTLMAJF-UHFFFAOYSA-N	196.269	1.477	0	50	ADAA	in-vitro
COC(=O)[C@]12CC[C@H](C[C@H]1O)C2(C)C	34802172	AGBWGRASZBDMOZ-XLDPMVHQSA-N	198.262	1.347	0	50	ADAA	
COCCc1ncc(C=O)s1	42436671	IRFCUKUJUQVMCI-UHFFFAOYSA-N	171.221	1.145	0	50	ADAA	in-vitro
COC(=O)C1[C@H](C)CC(=O)C[C@H]1C	45071565	ZFTBABDQSARKFJ-RNFRBKRXSA-N	184.235	1.411	0	50	ADAA	
FC1(c2ccccc2)CNC1	59243705	KKQIRJHHNBEYIN-UHFFFAOYSA-N	151.184	1.455	0	50	ADAA	in-vitro
Fc1nccnc1C(F)(F)F	91252219	RUIDOFURNVRTHF-UHFFFAOYSA-N	166.077	1.635	0	50	ADAA	
Nc1ccc(CO)cc1C(F)(F)F	95932034	LCUQUDVBZZCGNQ-UHFFFAOYSA-N	191.152	1.780	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F	216264488	MYWUIPSUJMURKN-PBXRRBTRSA-N	176.162	1.752	0	50	ADAA	
CC1(C)C[C@H](O)c2cccc(N)c2O1	669371738	WCXSNAHFUCWFMV-VIFPVBQESA-N	193.246	1.863	0	50	ADAA	
COC(=O)[C@@H]1C[C@H](N)CC[C@H]1C(C)C	725357964	HITAPACHIIJUME-KXUCPTDWSA-N	199.294	1.559	0	50	ADAA	
CCOC(=O)CC(=O)c1ccncc1	153760	PCJNYGPKMQQCPX-UHFFFAOYSA-N	193.202	1.218	0	50	ADAA	in-vitro
c1ccn(Cc2ccncc2)c1	159252	RMCRMKZIVXSMLL-UHFFFAOYSA-N	158.204	1.931	0	50	ADAA	in-vitro
CN(C)CCn1cnc2ccccc21	315185	VROKMVIWNLXCFR-UHFFFAOYSA-N	189.262	1.598	0	50	ADAA	
COc1cccc2c1C(=O)O[C@H]2C	402382	KWGYZSKPRDPPNX-LURJTMIESA-N	178.187	1.927	0	50	ADAA	
COC(=O)Cc1nc2ccccc2o1	1851296	MNHNHFXKAPDHJQ-UHFFFAOYSA-N	191.186	1.543	0	50	ADAA	in-vitro
CC(=O)c1cccc(O)c1N	2037774	DIIASMSSGMRMQF-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
CNc1ccccc1F	2243024	LDVAIJZDACHGML-UHFFFAOYSA-N	125.146	1.867	0	50	ADAA	in-vitro
Cc1cc(C)n2c(C)nnc2n1	2442884	MPKGDMVUEYXPTE-UHFFFAOYSA-N	162.196	1.050	0	50	ADAA	
CCCc1cc(CNC)[nH]n1	2559677	QHTGTJHONGTEDT-UHFFFAOYSA-N	153.229	1.082	0	50	ADAA	in-vitro
O=C1CSC(=O)N1c1ccccc1	3959661	WTGPITKQSNYMJM-UHFFFAOYSA-N	193.227	1.886	0	50	ADAA	
O=C(O)C1(c2ccccc2F)CC1	4384399	MVQOOJNHXHBCGK-UHFFFAOYSA-N	180.178	1.942	0	50	ADAA	in-vitro
Clc1nsnc1Cl	4529131	YNZQOVYRCBAMEU-UHFFFAOYSA-N	155.009	1.845	0	50	ADAA	in-vitro
CCOC(=O)C[C@H](N)c1cccnc1	5928308	SUOOQSWLTJJSDK-VIFPVBQESA-N	194.234	1.035	0	50	ADAA	in-vitro
O=C1CCc2ccc(O)cc2C1	6322654	LTLOEHIVHXTMBN-UHFFFAOYSA-N	162.188	1.450	0	50	ADAA	in-vitro
N=c1c[n+](-c2ccc(Cl)cc2)[nH]o1	13118916	DFEDMDAFLMQKPV-UHFFFAOYSA-N	196.617	1.017	0	50	ADAA	
Nc1ccc(Cl)c(C(=O)O)n1	19966007	GROKVAZDYGTKHH-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
CCC[C@@H](C)N1CCNCC1	22029059	QTPGFCVQPIPHFA-SECBINFHSA-N	156.273	1.080	0	50	ADAA	in-vitro
C[C@]1(CO)CC1(F)F	34347228	LVSLCFWHJCUZNL-SCSAIBSYSA-N	122.114	1.024	0	50	ADAA	
NC1(C(F)(F)F)CCOCC1	60280120	ZDPKOOYOCPVXAL-UHFFFAOYSA-N	169.146	1.057	0	50	ADAA	in-vitro
CN[C@@H](C)[C@@H](O)c1ccc(F)cc1	71499329	SPEQHEOLWDGWML-OIBJUYFYSA-N	183.226	1.467	0	50	ADAA	
C1COC2(CC[C@@H]3CC[C@@H]32)O1	71785430	RMTRJUQAUSIYBL-YUMQZZPRSA-N	154.209	1.550	0	50	ADAA	
COC(=O)c1cccc2c1NCCO2	77020732	KKPLKAYMSAGGCN-UHFFFAOYSA-N	193.202	1.278	0	50	ADAA	
C[C@@H](C[C@H](O)C(=N)N)CC(C)(C)C	96026691	XKOYRINHYXCTFX-YUMQZZPRSA-N	186.299	1.746	0	50	ADAA	
CCCc1cccnn1	114595326	DQFWXEPAERVANT-UHFFFAOYSA-N	122.171	1.429	0	50	ADAA	in-vitro
C1C[C@H]2C[C@H]1[C@H]1CN[C@@H]21	238855676	SMYDSCCMFGGJQF-HSNKUXOKSA-N	123.199	1.004	0	50	ADAA	in-vitro
C[C@@H]1[C@@H](N[C@@H]2CC[C@H]2O)CCC[C@H]1C	306307522	FQOPXBVFFSFLOC-YBXAARCKSA-N	197.322	1.924	0	50	ADAA	
FC(F)(F)CCn1ccnn1	306309170	HTNISQCMHGYFNM-UHFFFAOYSA-N	165.118	1.231	0	50	ADAA	
O=C(O)c1cnc(O)c2cnccc12	1857785035	FXDOQKGVRCECMK-UHFFFAOYSA-N	190.158	1.034	0	50	ADAA	
CC1(O)CCC(C(C)(C)O)CC1	2137	RBNWAMSGVWEHFP-UHFFFAOYSA-N	172.268	1.699	0	50	ADAA	endogenous,world
Nc1nonc1-c1ccccc1	75651	APGIIVSHRRCAPU-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
COc1ccc(Cl)cc1NN	93285	OKPVUKFDXCAPQM-UHFFFAOYSA-N	172.615	1.634	0	50	ADAA	in-vitro
NC(=O)c1cccc(Cl)c1	153113	MJTGQALMWUUPQM-UHFFFAOYSA-N	155.584	1.439	0	50	ADAA	in-vitro
Cc1nn(-c2ccccc2)nc1CO	158830	VYHJVMFMRIGUFV-UHFFFAOYSA-N	189.218	1.068	0	50	ADAA	in-vitro
OCc1ccccc1N1CCOCC1	159007	MYGVYNRBQSAMIF-UHFFFAOYSA-N	193.246	1.016	0	50	ADAA	in-vitro
CC(=O)c1cnoc1C	169509	MPBLCMAVTWOWNH-UHFFFAOYSA-N	125.127	1.186	0	50	ADAA	in-vitro
COc1ccc([C@@H](C)N)cc1OC	296167	OEPFPKVWOOSTBV-SSDOTTSWSA-N	181.235	1.724	0	50	ADAA	in-vitro
CC(C)(C)CC(=O)O	388597	MLMQPDHYNJCQAO-UHFFFAOYSA-N	116.160	1.507	0	50	ADAA	in-vitro
CC[C@@]1(CCC(=O)O)CCOC1=O	409989	JPPZIRTUCVSQHF-SECBINFHSA-N	186.207	1.195	0	50	ADAA	
CCOc1ccccc1C(=N)N	1444880	GOSDGLKRVHPJEV-UHFFFAOYSA-N	164.208	1.369	0	50	ADAA	
CCC1(O)CCCC1	1674842	LPCWIFPJLFCXRS-UHFFFAOYSA-N	114.188	1.702	0	50	ADAA	in-vitro
COc1ccc(C(=O)N(C)OC)cc1	2583960	FIRHLPVYIMMZPV-UHFFFAOYSA-N	195.218	1.329	0	50	ADAA	in-vitro
CNC[C@@H]1CCCN(C(C)C)C1	4384299	YOGRGJFVVOUGCH-JTQLQIEISA-N	170.300	1.326	0	50	ADAA	in-vitro
Cc1cc2cc(O)cc(O)c2c(=O)o1	6522158	OHHKDUWFPNAEHQ-UHFFFAOYSA-N	192.170	1.513	0	50	ADAA	biogenic,in-vitro
COc1ccc2c(c1)nc(N)n2C	13208866	BTSAWSKQHDFYIU-UHFFFAOYSA-N	177.207	1.164	0	50	ADAA	
OCCNC/C=C/c1ccccc1	13943017	SKTUNMLBMMTJHS-QPJJXVBHSA-N	177.247	1.282	0	50	ADAA	in-vitro
O=C(O)Cc1nc(F)c(F)cc1F	32919351	BKXRMAATAYYXEW-UHFFFAOYSA-N	191.108	1.126	0	50	ADAA	in-vitro
CCc1ccc(CC(N)=O)cc1	33823056	XIXAHGORCQJXHD-UHFFFAOYSA-N	163.220	1.277	0	50	ADAA	
CC(C)N1CCCC[C@@H]1C(=O)O	35297539	QFLCTAXQTJMMJD-MRVPVSSYSA-N	171.240	1.334	0	50	ADAA	in-vitro
Cn1cnc2cc(Cl)cnc21	38534112	SUSPFTOQJSTCTQ-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
CO[C@@H]1CCc2ncccc2C1	71774358	QQIJYVKWWFFWMC-SECBINFHSA-N	163.220	1.585	0	50	ADAA	
NCCN1CCC(C(F)(F)F)CC1	83878863	SKPIEUHVJNKAET-UHFFFAOYSA-N	196.216	1.219	0	50	ADAA	
Cn1ccc(Nc2ccccc2N)n1	86778961	GSZYFCYUNCJEHC-UHFFFAOYSA-N	188.234	1.746	0	50	ADAA	
Cc1c(Br)cc[nH]c1=O	88189827	NOOOVNDZIYQCSX-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	
C[C@@H]1COc2ccccc2CN1	95348096	BJWDNTHNWRNSAZ-MRVPVSSYSA-N	163.220	1.557	0	50	ADAA	in-vitro
NCCC1CC(F)(F)C1	97439043	QMARHLUHBNUGCS-UHFFFAOYSA-N	135.157	1.381	0	50	ADAA	in-vitro
NC(=O)c1ccnc(C(F)(F)F)c1	139684288	HVCLPIFLKCTDAB-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]2C1	166820287	GLWHHMBAMGJDAE-HTQZYQBOSA-N	183.251	1.873	0	50	ADAA	
CCC(=O)N(C)[C@@H](C)c1nc(C)no1	654202225	FIUBBTBGMZYETJ-LURJTMIESA-N	197.238	1.307	0	50	ADAA	
O=Cc1cncc(-c2cc[nH]n2)c1	725272631	IHMLCTMHDJCGLW-UHFFFAOYSA-N	173.175	1.284	0	50	ADAA	
CCOC(=O)/C=C(/C)c1cc[nH]n1	757192628	YBUOKTSAUYKQIV-SREVYHEPSA-N	180.207	1.376	0	50	ADAA	
CC(C)(C)NC(=O)NC(C)(C)C	160323	WSABLXKFAPKFSO-UHFFFAOYSA-N	172.272	1.883	0	50	ADAA	
Cc1cccc(C(=O)O)c1	330142	GPSDUZXPYCFOSQ-UHFFFAOYSA-N	136.150	1.693	0	50	ADAA	in-vitro
Cc1ccccc1CC(=O)O	330698	RZWGTXHSYZGXKF-UHFFFAOYSA-N	150.177	1.622	0	50	ADAA	in-vitro
CO[C@@H]1CCCCC1=O	407052	JYJURPHZXCLFDX-SSDOTTSWSA-N	128.171	1.145	0	50	ADAA	
CC1(C)SC(C)(C)C1=O	1721968	RDTYEOXWKJSNTK-UHFFFAOYSA-N	144.239	1.860	0	50	ADAA	in-vitro
COc1ncc(F)cc1C=O	2539933	YAGPZRLCMRMSFP-UHFFFAOYSA-N	155.128	1.042	0	50	ADAA	in-vitro
Oc1cc(F)c(F)c(F)c1	2584330	ZRTWIJKGTUGZJY-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	in-vitro
CNCc1cccc2ncccc12	4237703	OQWMVUARPULOKS-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
CNCc1cc2sccc2n1C	4271676	FBVGJRQUPRKJPU-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
CCC(=O)NCc1ccc(F)cc1	5307263	MOOYRFOCKHADCB-UHFFFAOYSA-N	181.210	1.852	0	50	ADAA	
CN(C)C[C@@H]1CCCCCC1=O	6437128	YPFNKXNACFGYHG-VIFPVBQESA-N	169.268	1.697	0	50	ADAA	
C[C@@H]1CCCC[C@@H]1C(=O)NCC(=O)O	13609469	ZZWQSFOCJWXTNU-SFYZADRCSA-N	199.250	1.014	0	50	ADAA	
NCC[C@H]1C(=O)Nc2ccccc21	19701862	SZDFIVJGWVHZAV-MRVPVSSYSA-N	176.219	1.071	0	50	ADAA	biogenic,in-vitro
Cc1cc(F)cc(C(=O)O)c1N	20475954	MSZAAINDDMYZQK-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	in-vitro
C[C@@H]1CCCN(CC2CCNCC2)C1	21949652	IHMUZVOIYBRQJI-LLVKDONJSA-N	196.338	1.718	0	50	ADAA	in-vitro
Cc1cnc(CC(=O)O)s1	26461227	KHPGBZSLFAAPIX-UHFFFAOYSA-N	157.194	1.079	0	50	ADAA	in-vitro
Cc1ccn2c(CO)cnc2c1	31933383	CTJAEQWPGMTOLP-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)cc1N	35287479	VAQBJVZNPBNHGC-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
COC(=O)C1=CC(C)(C)C1	39087290	OMEOZSYTDFVFCW-UHFFFAOYSA-N	140.182	1.516	0	50	ADAA	
O=C1NCCCC12CCCC2	42384336	ZZNUDFDVFCFNPA-UHFFFAOYSA-N	153.225	1.457	0	50	ADAA	in-vitro
COc1cc(C)ccc1CN	51580338	ZQXRUDOQCLDNBX-UHFFFAOYSA-N	151.209	1.462	0	50	ADAA	in-vitro
Nc1ccc(Cl)n2ccnc12	74375692	ALURKNFRJDSQLU-UHFFFAOYSA-N	167.599	1.570	0	50	ADAA	in-vitro
CC(C)CP	113525274	TXBIZRLVIDXDGB-UHFFFAOYSA-N	90.106	1.518	0	50	ADAA	
O=C1C[C@H](CO)c2ccc(F)cc2N1	213198032	OVJWXSPTZULTOD-ZCFIWIBFSA-N	195.193	1.244	0	50	ADAA	
C[C@@H]1CC(=O)c2nccn21	238853209	IQIIUWFCINCETH-RXMQYKEDSA-N	136.154	1.031	0	50	ADAA	
CCOC(=O)C[C@@H](C)c1cnn(C)c1	260596999	WDSWGSPABXRSAM-MRVPVSSYSA-N	196.250	1.477	0	50	ADAA	
C[C@@H]1CCN[C@@H](C2CCCCC2)[C@@H]1N	757214763	UEKRERPVWAFISZ-JLLWLGSASA-N	196.338	1.892	0	50	ADAA	
CC(=O)O[C@@H](C(=O)O)c1ccccc1	81255	OBCUSTCTKLTMBX-SECBINFHSA-N	194.186	1.375	0	50	ADAA	biogenic,in-vitro
Cc1nc2ccncc2cc1C(=O)O	154209	QPJMZENOEJWDKD-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	in-vitro
O=C(c1cc[nH]n1)N1CCCCC1	207982	WLLMAULSQJHANM-UHFFFAOYSA-N	179.223	1.036	0	50	ADAA	
[O-][n+]1cccc(Br)c1	331799	YUIBFWHMRBJHNV-UHFFFAOYSA-N	173.997	1.083	0	50	ADAA	in-vitro
COC(=O)c1cccnc1Cl	335981	MYGAJZBZLONIBZ-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
Cc1ccc(C)c2c1NC(=O)C2=O	2169013	VYRDPBOVRAVNKT-UHFFFAOYSA-N	175.187	1.438	0	50	ADAA	biogenic,in-vitro
CC[n+]1cn(C)c2ccccc21	2388873	LVZGLAIUMAWQSN-UHFFFAOYSA-N	161.228	1.486	0	50	ADAA	
O=C(O)/C=C\c1ccccc1	4532783	WBYWAXJHAXSJNI-SREVYHEPSA-N	148.161	1.784	0	50	ADAA	endogenous,in-man
CCCC1CCN(CCCN)CC1	4716440	ITYNABRHECJKEX-UHFFFAOYSA-N	184.327	1.847	0	50	ADAA	
CNC(=O)Cc1cccs1	5668860	WMVALJNSMRFING-UHFFFAOYSA-N	155.222	1.037	0	50	ADAA	
CN(C)C(=O)c1cccc(C=O)c1	5957337	MYTDKUFZGNDHRL-UHFFFAOYSA-N	177.203	1.201	0	50	ADAA	in-vitro
Cc1cc(=O)c2cccc(F)c2[nH]1	11731144	LLUXFHIYAWGJGO-UHFFFAOYSA-N	177.178	1.976	0	50	ADAA	in-vitro
COc1cc(CC(=O)O)ccc1F	14628858	YNNVYROHVVBVFI-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
Cc1nc(N)sc1Cl	15021512	WUTUCTHNAXSTGJ-UHFFFAOYSA-N	148.618	1.687	0	50	ADAA	in-vitro
Cc1nccn1[C@H](C)CC(=O)O	19313208	DUZTXWPXVXFETG-ZCFIWIBFSA-N	168.196	1.227	0	50	ADAA	in-vitro
O=C(O)c1csc(N2CCCC2)n1	20438917	KALABIYZPKXBEJ-UHFFFAOYSA-N	198.247	1.442	0	50	ADAA	
COC(=O)[C@@H]1CNc2ccccc21	26522586	QLMBVRCJGIGWBV-MRVPVSSYSA-N	177.203	1.369	0	50	ADAA	in-vitro
Fc1nccc(Cl)n1	32168878	AMTOHBIHGICRIT-UHFFFAOYSA-N	132.525	1.269	0	50	ADAA	
CCc1nc(C)cc(CN(C)C)c1O	38193107	QOPZUECIMZKQCX-UHFFFAOYSA-N	194.278	1.720	0	50	ADAA	
O=CO[C@H]1CCCCOCC1	45070503	VGIURLROHVUTGT-QMMMGPOBSA-N	158.197	1.119	0	50	ADAA	
CO[C@@H](C)CC1CCNCC1	47218844	IIFFPLLEOPKZSX-QMMMGPOBSA-N	157.257	1.411	0	50	ADAA	
CC1(C(=O)O)CCC(=O)CC1	72207296	YRFRXDSPVDAITF-UHFFFAOYSA-N	156.181	1.220	0	50	ADAA	in-vitro
CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](C)[C@H]1C2	135824803	CSVKZAMGXWYMRQ-BJDJZHNGSA-N	196.290	1.986	0	50	ADAA	
CCOB1OC(C)(C)C(C)(C)O1	169976454	AWCHCIVACATJJS-UHFFFAOYSA-N	172.033	1.612	0	50	ADAA	in-vitro
CCOC(=O)c1cn2c(n1)CCC2	196246137	GNHHCFKOGRVRHC-UHFFFAOYSA-N	180.207	1.006	0	50	ADAA	
Nc1ccc(CO)c(C(F)(F)F)n1	238589334	RMRQGSGIUXABLY-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
O=C(O)CCNC[C@]12CCCC[C@H]1C2	693610230	PITIQGFNPSVZHE-GXSJLCMTSA-N	197.278	1.631	0	50	ADAA	
C[C@@H]1C[C@H](C2CCCCC2)NC[C@@H]1N	757211864	KLEMZLQCOSMVMW-ADEWGFFLSA-N	196.338	1.892	0	50	ADAA	
CO[C@H](CN)C1CCC(F)(F)CC1	885617514	XDWFPLYMKIKDSA-MRVPVSSYSA-N	193.237	1.786	0	50	ADAA	
CC(C)[C@@H](N)[C@@]1(O)CCC(C)(C)C1	958528401	QWYVBINXHHYYSN-MWLCHTKSSA-N	185.311	1.911	0	50	ADAA	
Cc1nc2c([nH]1)[C@H]1CCCN[C@H]1CC2	1535542483	CAQAYUMAHGRIPK-IUCAKERBSA-N	191.278	1.500	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2[C@H]1C2(F)F	1772715827	WGLFEUAWPWVCGR-WISUUJSJSA-N	162.135	1.362	0	50	ADAA	
Cn1ncc2c1[C@H](O)CCCC2	1875354309	UWLYUHRGRIACHI-MRVPVSSYSA-N	166.224	1.180	0	50	ADAA	
O=C(O)CCOc1ccccc1	80797	BUSOTUQRURCMCM-UHFFFAOYSA-N	166.176	1.540	0	50	ADAA	biogenic,world
c1cnc2nccnc2c1	160376	YEYHFKBVNARCNE-UHFFFAOYSA-N	131.138	1.025	0	50	ADAA	in-vitro
Nc1cc(-c2ccccc2)ncn1	331251	NYXYYBHDSNBGOS-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(OC)cc1	391191	ZQYLDVNTWDEAJI-UHFFFAOYSA-N	180.203	1.411	0	50	ADAA	biogenic,in-vitro
Oc1ccc2[nH]ccc2c1	395637	LMIQERWZRIFWNZ-UHFFFAOYSA-N	133.150	1.874	0	50	ADAA	in-man
CCC(=O)Nc1ccc(C(N)=O)cc1	493225	PRQPARZANZSYKT-UHFFFAOYSA-N	192.218	1.134	0	50	ADAA	
COc1ccc(C(C)=O)c(O)c1OC	1587910	BCEPNLMYVYJIHU-UHFFFAOYSA-N	196.202	1.612	0	50	ADAA	biogenic,in-vitro
O=C(O)CCc1nccs1	2583422	OJTQVDTVCPIZQH-UHFFFAOYSA-N	157.194	1.160	0	50	ADAA	in-vitro
Cc1cc(C)c([C@H](O)C(=O)O)c(C)c1	8627833	IRQXVXUXARGLQG-JTQLQIEISA-N	194.230	1.730	0	50	ADAA	
NCCN1CCCc2ccccc21	11805162	ALWARSIRJIEZMK-UHFFFAOYSA-N	176.263	1.398	0	50	ADAA	in-vitro
Clc1ccc2c(c1)CNCCO2	19093479	VYHQHLWCSBUSBT-UHFFFAOYSA-N	183.638	1.822	0	50	ADAA	in-vitro
C1CCC2(C1)CCCNC2	20417370	JFNPSSKPSOKMJH-UHFFFAOYSA-N	139.242	1.930	0	50	ADAA	in-vitro
N/N=c1\cc[nH]c2c(Cl)cccc12	32099207	VANOZTDHGTYAFN-UHFFFAOYSA-N	193.637	1.596	0	50	ADAA	
CC(C)(C)OC(=O)Nc1c[nH]cn1	32227520	XJNNJHSBTRIYHA-UHFFFAOYSA-N	183.211	1.757	0	50	ADAA	in-vitro
CSC(=N)c1ccncc1	35604925	UDAMIGSWDAAIOA-UHFFFAOYSA-N	152.222	1.770	0	50	ADAA	
O=C(O)c1cccc(C(F)F)n1	95763670	CQOXJYFTHXMTNS-UHFFFAOYSA-N	173.118	1.717	0	50	ADAA	
O=C1NCCC[C@@H]2CCC[C@H]12	101137571	LOIWEJTXXHOJFJ-YUMQZZPRSA-N	153.225	1.313	0	50	ADAA	
C[C@H](O)c1ncccc1Cl	116408831	GWGFQCVQIVYJJS-YFKPBYRVSA-N	157.600	1.788	0	50	ADAA	
Cc1c(C(C)C)c(=O)[nH]c2ccnn12	129032949	QSECMCCQWPOBRP-UHFFFAOYSA-N	191.234	1.454	0	50	ADAA	
O[C@@H]1C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	205454288	SIRXYHBXRXZGJQ-RXKWGBCNSA-N	148.205	1.355	0	50	ADAA	
C[C@@H]1C[C@]2(CCO1)C[C@H]2C(=O)O	238850989	DOXNJAUSMFCCSE-BKPPORCPSA-N	170.208	1.276	0	50	ADAA	in-vitro
COC(=O)C[C@@H]1CCSC1	259610275	DWECYGZJPLXLFI-LURJTMIESA-N	160.238	1.303	0	50	ADAA	
O=Cc1ccnc(F)c1OC(F)F	263624355	PPVZRQMMJHUYGZ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
Cc1ccc2c(c1)C[C@H]([C@H](C)N)CO2	675063775	OMEGSEZVGMSANH-ONGXEEELSA-N	191.274	1.893	0	50	ADAA	
Cc1cnnc(N2CCC[C@@H](F)C2)c1	893675897	HBDJBNIWFSSHGB-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
Cc1ccc(C[C@@H]2CC(=O)N2)c(C)c1	1857779240	NILGOEDLUQUJBV-LLVKDONJSA-N	189.258	1.734	0	50	ADAA	
C[C@@H](N)c1snnc1C1CC1	1875349654	HPCJYOOVCZAJOS-SCSAIBSYSA-N	169.253	1.435	0	50	ADAA	
O=C1CCN[C@H]2CCCC[C@H]12	140746	VZTBFFGJFFYFRT-YUMQZZPRSA-N	153.225	1.108	0	50	ADAA	in-vitro
Oc1ccc(F)cc1F	164410	NVWVWEWVLBKPSM-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vitro
O=C(NC[C@@H]1CCCO1)C1CCC1	358540	ZLLFTFCEBHPSCY-VIFPVBQESA-N	183.251	1.082	0	50	ADAA	
O=C(O)[C@H]1CCN1C1CCCCC1	376666	BFUBLGGCORUBBM-SECBINFHSA-N	183.251	1.478	0	50	ADAA	in-vitro
Clc1cnc(Cl)cn1	1581403	JVSDZAGCHKCSGR-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
Cn1ccc2c(Cl)ncnc21	1674699	BJGDLOLPALCTJQ-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
CCC(=O)Oc1ccc(C=O)cc1	2168716	NKXPJXVTMWLHBC-UHFFFAOYSA-N	178.187	1.815	0	50	ADAA	
Oc1cccc(S)c1	2244168	DOFIAZGYBIBEGI-UHFFFAOYSA-N	126.180	1.681	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1ccc(O)c(OC)c1	2386271	UVDWYWYWOMOEFX-QMMMGPOBSA-N	195.262	1.551	0	50	ADAA	in-vitro
O=C(O)c1cccc(-n2cccn2)c1	2559640	KLMWJDGRIJPPSS-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
NC(=O)c1oc2ccccc2c1N	2565589	FXOYSSLDDDZIJN-UHFFFAOYSA-N	176.175	1.114	0	50	ADAA	in-vitro
Cc1ccc2c(CCN)c[nH]c2c1	2572406	GEVXFHYJXGYXJP-UHFFFAOYSA-N	174.247	1.978	0	50	ADAA	biogenic,in-vitro
C[C@@H](N)c1ccc(F)c(F)c1	3705317	AESHLRAPTJZOJL-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
CCNCc1nc(C)cs1	4298829	OJAWZQZIGMEFMM-UHFFFAOYSA-N	156.254	1.561	0	50	ADAA	
CC1=C[C@H](C)[C@H](CNCCO)[C@H](C)C1	4365693	VOAIBLFABWQTSQ-TUAOUCFPSA-N	197.322	1.807	0	50	ADAA	
COc1cc(/C=C\[N+](=O)[O-])ccc1O	6004766	XVXCSPJSXIUNQJ-PLNGDYQASA-N	195.174	1.648	0	50	ADAA	in-vitro
NCCC(=O)Nc1cccc(F)c1	8732977	UYFNMFRFAYNSDO-UHFFFAOYSA-N	182.198	1.113	0	50	ADAA	
Cc1cccc(C)c1O[C@@H](C)C(N)=O	14639450	FDADMDIAGADXLA-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	
NC1CCN(c2ccc(F)cc2)CC1	15635498	HLMQCQUHBXFHCK-UHFFFAOYSA-N	194.253	1.753	0	50	ADAA	
CC[C@@H](C)NCCNCC(F)(F)F	22466958	SYCSSJBDQKCHPI-SSDOTTSWSA-N	198.232	1.526	0	50	ADAA	
CN(C)[C@H](CN)c1ccc(F)cc1	32497014	UUQFFOAUNDPGNS-SNVBAGLBSA-N	182.242	1.387	0	50	ADAA	in-vitro
COC(=O)c1cccc(CC(=O)O)c1	34161408	DLWWJGQWXNOQCE-UHFFFAOYSA-N	194.186	1.100	0	50	ADAA	in-vitro
Cc1ccc(OC[C@H](C)O)cc1	39184832	VTOVIJQMFYQNSX-VIFPVBQESA-N	166.220	1.755	0	50	ADAA	
COC(=O)c1n[nH]c2ccc(F)cc12	39268945	YBMSTQBPEVBPRZ-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
O=C(O)Cc1c(F)cccc1C(=O)O	57937731	VKUCYDHGDCSYMS-UHFFFAOYSA-N	198.149	1.151	0	50	ADAA	
CCC(CC)N1CCC(C(=O)O)CC1	74214792	NGFSHBCPORJGEM-UHFFFAOYSA-N	199.294	1.972	0	50	ADAA	
COC(=O)C[C@@]1(N)CCCC[C@H]1C	86851468	RUVZBTIAPZOJOK-SCZZXKLOSA-N	185.267	1.457	0	50	ADAA	
CC(C)(C)[C@@H]1C[C@@H](O)CC[C@H]1O	101366624	NXDRNDWUEXQXFV-DJLDLDEBSA-N	172.268	1.554	0	50	ADAA	
O=C1CC(c2cc(F)cc(F)c2)=NN1	114540230	MJMMTYIVPJEDIV-UHFFFAOYSA-N	196.156	1.189	0	50	ADAA	
CCO[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	248382043	VTEAFGTZEXYUBS-GVNZCOONSA-N	162.232	1.533	0	50	ADAA	
Cc1cccc2c1OC[C@H]([C@@H](C)N)C2	675064155	WRFBZKSJXVBKRR-MWLCHTKSSA-N	191.274	1.893	0	50	ADAA	
C=CC(=O)Nc1cnn2ccccc12	863970443	KGCNYHUQYJUTHJ-UHFFFAOYSA-N	187.202	1.459	0	50	ADAA	
Cc1cc(C)c2ccc(N)nc2n1	96070	BOSVHBKQNJZNHK-UHFFFAOYSA-N	173.219	1.829	0	50	ADAA	in-vitro
NNc1cccc(F)c1	164739	HFSXFDKOXKNGIA-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
C[C@H](NC1CCCCC1)C(=O)O	1742216	BVAUMRCGVHUWOZ-ZETCQYMHSA-N	171.240	1.382	0	50	ADAA	
CC/C=C/CC(=O)OCC	1850847	VTSFIPHRNAESED-AATRIKPKSA-N	142.198	1.906	0	50	ADAA	in-man,metabolite
Cc1cc(C)c([C@@H](N)C(=O)O)cc1C	3676879	UDXYDSYSQPJSST-SNVBAGLBSA-N	193.246	1.696	0	50	ADAA	in-vitro
CCOc1ccccc1OCCN	4227459	OOKCBENPEIHOJG-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
Cc1ccc(S(=O)(=O)O)cc1	6427042	JOXIMZWYDAKGHI-UHFFFAOYSA-N	172.205	1.242	0	50	ADAA	in-man
O=c1cc2ccccc2c(O)[nH]1	8622649	QFNFXYPFSYJCDF-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	
CC[C@@H](O)C(F)(F)F	8698396	IBWNUWSYEJOUAH-GSVOUGTGSA-N	128.093	1.320	0	50	ADAA	in-vitro
Cn1ccc2c(CO)cccc21	12370307	HRDMALIGWIPQLM-UHFFFAOYSA-N	161.204	1.671	0	50	ADAA	
CSc1ncc(/C=C/C(=O)O)cn1	14608594	WPRBLLNMSHVARX-NSCUHMNNSA-N	196.231	1.296	0	50	ADAA	in-vitro
CCOC(=O)c1cc(CC)[nH]n1	14985122	YFONSBZEAHNVCW-UHFFFAOYSA-N	168.196	1.149	0	50	ADAA	
COc1cccc2[nH]ncc12	14985952	RHXWAMSYANZWMS-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
CC(=O)c1n[nH]c2ccccc12	16696733	BJEQUPDOOXOTLG-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CC(C)c1noc([C@H](C)N)n1	19089575	YKCAYAQNJASPLT-YFKPBYRVSA-N	155.201	1.213	0	50	ADAA	
CN(C)C1(CN)CCCCCC1	32445545	UTXQTTHRHVLYSZ-UHFFFAOYSA-N	170.300	1.600	0	50	ADAA	in-vitro
Clc1nccc(Br)n1	39121247	FBEBVAQOMVWORE-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
C[C@@]12C=CC=C[C@@](C)(CC1)S2(=O)=O	45027853	WVFUPNAGBZBYRV-AOOOYVTPSA-N	198.287	1.838	0	50	ADAA	
Cn1c(CN)ccc1C(F)(F)F	82870110	DFBVESIFFMGLDJ-UHFFFAOYSA-N	178.157	1.503	0	50	ADAA	
CCOC(=O)Cc1ccc(F)cn1	91690810	JAGWOIBYFDAPHA-UHFFFAOYSA-N	183.182	1.326	0	50	ADAA	in-vitro
Cc1cc(N)c(F)c(C(=O)O)c1F	213273596	OYZFWPNMRPSOHG-UHFFFAOYSA-N	187.145	1.554	0	50	ADAA	in-vitro
O=Cc1coc(C(F)F)n1	213643382	CBFCCJOICQIVPV-UHFFFAOYSA-N	147.080	1.425	0	50	ADAA	
C[C@@H]1C[C@@H](O)CN1c1ccc(F)cn1	307572192	YMIIBJYJKKGHPZ-VXNVDRBHSA-N	196.225	1.180	0	50	ADAA	
C[C@H]1CC(C)(C(=O)O)C[C@H](C)O1	642841161	MLTWTOUYUILTPZ-BQBZGAKWSA-N	172.224	1.665	0	50	ADAA	
O=C(O)CCc1ccccc1	154564	XMIIGOLPHOKFCH-UHFFFAOYSA-N	150.177	1.704	0	50	ADAA	endogenous,world
CNc1ccc(C(C)=O)cc1N	161916	BDFJKWSILZEFMQ-UHFFFAOYSA-N	164.208	1.513	0	50	ADAA	in-vitro
Nc1ncc2c(n1)-c1ccccc1CC2	167822	JBTKXKYATFWBAO-UHFFFAOYSA-N	197.241	1.824	0	50	ADAA	in-vitro
CC(=O)C[C@H]1[C@H](CC(=O)O)C1(C)C	248493	HNYVTLBCQRGBRV-YUMQZZPRSA-N	184.235	1.712	0	50	ADAA	biogenic
Cc1nonc1NC(=O)N1CCCC1	257930	GKRRZELOGRRWGK-UHFFFAOYSA-N	196.210	1.006	0	50	ADAA	
Nc1cnccc1Cl	331594	GTLFLMZOABSJSV-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
NC(=O)Oc1ccccc1	404454	BSCCSDNZEIHXOK-UHFFFAOYSA-N	137.138	1.144	0	50	ADAA	in-vitro
CCOC(=O)CC(C)(C)C	410251	JWMNHAMYTBAUPI-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	in-vitro
CC(C)(O)C(=O)CCc1ccccc1	433080	MSFQJRXMUIHYQL-UHFFFAOYSA-N	192.258	1.959	0	50	ADAA	
CS(=O)(=O)c1cccc(Cl)c1	1504593	BWPZAUWSFKCBNG-UHFFFAOYSA-N	190.651	1.744	0	50	ADAA	in-vitro
COc1cc(C=O)c(Cl)cc1O	1621446	ZOKLABLCKDZYOP-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
O=CSCc1ccco1	1850318	GFAOAYJTEVHTLA-UHFFFAOYSA-N	142.179	1.703	0	50	ADAA	endogenous,in-man
CC(C)c1cc(N)n(C)n1	2548134	KGEGNOFPNKTJNU-UHFFFAOYSA-N	139.202	1.126	0	50	ADAA	
C[C@H](CC(=O)O)C(F)(F)F	2579169	FFZMMBKGTNDVRX-GSVOUGTGSA-N	156.103	1.660	0	50	ADAA	in-vitro
Cc1cc(C)cc(-n2cnnn2)c1	4602631	QOIQAANBZHMWDM-UHFFFAOYSA-N	174.207	1.279	0	50	ADAA	
Cc1ccc(O)c(Br)n1	5041159	UHMANLXCLQNQJD-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
c1ccc(OC[C@H]2CNCCO2)cc1	11587383	OFBLNBCFCXAZGW-LLVKDONJSA-N	193.246	1.054	0	50	ADAA	in-vitro
O=C1C[C@H](CO)CN1c1ccccc1	11893438	JVDJUABJKGWBCD-VIFPVBQESA-N	191.230	1.032	0	50	ADAA	in-vitro
Cn1ccc2cc(CO)ccc21	12370263	CEBLTQGXYITWTM-UHFFFAOYSA-N	161.204	1.671	0	50	ADAA	in-vitro
C1CCN2COCC[C@@H]2C1	14628876	QNXMMEGQRQOPEF-QMMMGPOBSA-N	141.214	1.219	0	50	ADAA	in-vitro
Cc1ccc2c(O)noc2c1	14980238	TZUHTZMWRNXWLN-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	
CC(C)S(=O)(=O)c1ccccc1N	16123532	GMLAMRMKROYXNZ-UHFFFAOYSA-N	199.275	1.451	0	50	ADAA	in-vitro
CC(C)N(CCN)C(C)C	19230158	CURJNMSGPBXOGK-UHFFFAOYSA-N	144.262	1.064	0	50	ADAA	
CCc1nccn1C[C@H](C)C(=O)O	19735662	VSOYDRTXHAMVGH-ZETCQYMHSA-N	182.223	1.166	0	50	ADAA	
Cc1nc2cccnc2nc1O	26465190	FQYPXESCIKDICR-UHFFFAOYSA-N	161.164	1.039	0	50	ADAA	in-vitro
COc1ccc2c(N)ncnc2c1	32544474	OPTQENVXDQCIOV-UHFFFAOYSA-N	175.191	1.221	0	50	ADAA	in-vitro
C[C@H](c1ccccc1)P(=O)(O)O	32599889	XBMUHYIMRYHJBA-SSDOTTSWSA-N	186.147	1.925	0	50	ADAA	
CN(C)c1cc(Cl)nc(Cl)n1	34557379	LXVKMWBQSJTIPX-UHFFFAOYSA-N	192.049	1.849	0	50	ADAA	in-vitro
NC(=O)/C=C\c1ccc(F)c(Cl)c1	44258750	AHLRJSRVBRGHLF-RQOWECAXSA-N	199.612	1.978	0	50	ADAA	
Cc1cccc2c1[C@H](N)CC2	59699808	ZIOLVQXVKOGSHV-SECBINFHSA-N	147.221	1.941	0	50	ADAA	
CON(C)C(=O)c1cccc(O)c1	82473475	IIWHRRXAJKWKJF-UHFFFAOYSA-N	181.191	1.026	0	50	ADAA	
CC(C)(C)c1cc2ncnc(O)n2n1	91690852	TWIRTOOIBISMKQ-UHFFFAOYSA-N	192.222	1.127	0	50	ADAA	in-vitro
CN(C)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100153394	XIKNNMKCXVWVTK-QYNFOATHSA-N	195.306	1.632	0	50	ADAA	
CCOC(=O)c1cnn(C(C)C)c1	150039179	SRJVZDOQKIJBKD-UHFFFAOYSA-N	182.223	1.641	0	50	ADAA	
OCc1cc(C(F)(F)F)cnc1F	238715672	XGVMDERDNNSNMD-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1C(N)=O	307605295	YCQKWLHADRLPEN-IWSPIJDZSA-N	182.267	1.718	0	50	ADAA	
O=c1ccc(-c2cccs2)n[nH]1	78707	LBFRUJCPJHRZLS-UHFFFAOYSA-N	178.216	1.498	0	50	ADAA	
Cc1cc[n+](CCO)c2ccccc12	294862	LILGQFGFIGFPKR-UHFFFAOYSA-N	188.250	1.428	0	50	ADAA	in-vitro
COc1cccc2c1C(=O)CC2	1729850	CZXBVBATQPHSSL-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	in-vitro
NCc1ccc2nsnc2c1	2548628	URBXYCAJWJKVEC-UHFFFAOYSA-N	165.221	1.150	0	50	ADAA	
Clc1ncc[nH]1	2577855	OCVXSFKKWXMYPF-UHFFFAOYSA-N	102.524	1.063	0	50	ADAA	in-vitro
C1CC[C@H](C2CCC2)NC1	3734763	TTWXQGZANCNAFO-SECBINFHSA-N	139.242	1.929	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)c[nH]1	4218350	YOTWVAYGATYZPA-UHFFFAOYSA-N	145.545	1.366	0	50	ADAA	
COc1cccc(-c2cc(N)[nH]n2)c1	4234698	KTRHWGYZQAKQQQ-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	in-vitro
CCCCn1ccnc1CNC	4243968	RGIJMESNJWVLRJ-UHFFFAOYSA-N	167.256	1.403	0	50	ADAA	
Cc1ccc(O)c(NC(N)=S)c1	4522316	PNPNRDPCABFRDQ-UHFFFAOYSA-N	182.248	1.356	0	50	ADAA	
CN(C)Cc1cccnc1	4716433	SLZCOYDOFRTTHF-UHFFFAOYSA-N	136.198	1.143	0	50	ADAA	in-vivo
C[C@@H](NC(=O)C1CC1)c1ccncc1	6715322	PPMHBOMNNPIANT-MRVPVSSYSA-N	190.246	1.669	0	50	ADAA	
Cn1ccc(-c2ccc(N)cc2)n1	12370175	WEFJHPBVOKVCLZ-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
COC(=O)c1cc(F)c(F)cc1N	14989363	VIAQNTRKUPBQKR-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CCOC(=O)/C=C(/C)N1CCCCC1	16998195	YFEMUGMOONPQQT-KTKRTIGZSA-N	197.278	1.939	0	50	ADAA	
CCS[C@H](C)C(=O)O	19092900	QSPCCDNHTPQDKL-SCSAIBSYSA-N	134.200	1.213	0	50	ADAA	in-vitro
CC(C)(C)n1cc(C(=O)O)cn1	19442018	UQRFFZHSJYVBMX-UHFFFAOYSA-N	168.196	1.336	0	50	ADAA	in-vitro
C[C@@H](c1ccncc1)N1CCNCC1	22939585	NGAAVRLUIZDMQZ-JTQLQIEISA-N	191.278	1.048	0	50	ADAA	in-vitro
Brc1ccon1	30677654	GQMPHUXGZCDVGQ-UHFFFAOYSA-N	147.959	1.437	0	50	ADAA	in-vitro
CC1(C)Oc2ccccc2NC1=O	32500706	LJRUKUQEIHJTEL-UHFFFAOYSA-N	177.203	1.796	0	50	ADAA	in-vitro
NC[C@@H](OC1CCCC1)C(F)(F)F	37169888	KLIHMQYILBXQAC-SSDOTTSWSA-N	197.200	1.835	0	50	ADAA	in-vitro
NCc1sccc1Br	39947632	WXHVQZUFYUSQPH-UHFFFAOYSA-N	192.081	1.969	0	50	ADAA	in-vitro
Fc1ccc(COC2CNC2)cc1	42769799	CXKUYRJNAIFRAY-UHFFFAOYSA-N	181.210	1.314	0	50	ADAA	in-vitro
CCC[C@H](NC)C(F)(F)F	78678332	FJPJIBYNAPGESZ-YFKPBYRVSA-N	155.163	1.937	0	50	ADAA	
Cc1cc2c(cn1)CCN2	145827656	DJBGXUUDANQCDL-UHFFFAOYSA-N	134.182	1.358	0	50	ADAA	
COCc1nc(C(=O)O)c(C)s1	167677514	BQVJOEPCIICQMK-UHFFFAOYSA-N	187.220	1.296	0	50	ADAA	
C[Si](C)(C)CCON	195891568	GWCBVFMHGHMALR-UHFFFAOYSA-N	133.267	1.215	0	50	ADAA	
O=C(c1ccc(=O)[nH]c1)C(F)(F)F	199980675	UMTMJMPWURZWTH-UHFFFAOYSA-N	191.108	1.120	0	50	ADAA	
CCn1ncc2c1C[C@H](C(=O)O)CC2	219836509	XMEMEWZXOSXKEF-SSDOTTSWSA-N	194.234	1.093	0	50	ADAA	
O=C(O)C1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21	230111288	AGCUTDVKTANRJK-XAVMHZPKSA-N	174.199	1.615	0	50	ADAA	
Cc1c(Cl)ncn2ccnc12	722012886	PZHPFMCGCOEEFG-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
CC(C)(C)[C@H](N)Cn1ccnc1	111472	LBMYOBPKNFXLIA-MRVPVSSYSA-N	167.256	1.257	0	50	ADAA	in-vitro
NC(=O)c1c(F)cccc1F	152949	AVRQBXVUUXHRMY-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
Cc1ccc2nsnc2c1	162635	XDQJAYFCPRWDOL-UHFFFAOYSA-N	150.206	2.000	0	50	ADAA	
NC[C@@H](O)c1ccc2ccccc2c1	169985	PGJHAXAIVJIVSM-GFCCVEGCSA-N	187.242	1.832	0	50	ADAA	in-vitro
NC(=O)Nc1ccc(F)cc1F	171226	SBBRRSKIPTXBCO-UHFFFAOYSA-N	172.134	1.455	0	50	ADAA	
COc1cc(F)cc(F)c1	409323	OTGQPYSISUUHAF-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	
CN(C)C(=S)c1ccc(O)cc1	1441943	BUZKRXCYSGVOHJ-UHFFFAOYSA-N	181.260	1.629	0	50	ADAA	
NNc1nc2ccccc2[nH]c1=S	1506001	TVYAHCDRRICQJM-UHFFFAOYSA-N	192.247	1.578	0	50	ADAA	in-vitro
COc1ccc(CC2=NCCN2)cc1	1692957	WXPYWXPVCYJLOL-UHFFFAOYSA-N	190.246	1.239	0	50	ADAA	
CCOC(=O)c1ccc(O)c(C=O)c1	1705285	WOANOAGQWVVXQR-UHFFFAOYSA-N	194.186	1.381	0	50	ADAA	
Cc1ccc(C)c(S(=O)(=O)O)c1	2013572	IRLYGRLEBKCYPY-UHFFFAOYSA-N	186.232	1.550	0	50	ADAA	
CCCc1cccc(N)n1	2504555	JDRTXRTVJTWITJ-UHFFFAOYSA-N	136.198	1.616	0	50	ADAA	in-vitro
C[C@H]1CNc2ccccc2NC1=O	3865936	NSAVOLZYPAFSLW-ZETCQYMHSA-N	176.219	1.687	0	50	ADAA	in-vitro
O=C1CCc2cc(O)ccc2C1	4203671	RRWJKWKHVNDLOY-UHFFFAOYSA-N	162.188	1.450	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](C)CN(CCCO)C1	15635665	DMDOZRIHHKQUFD-NXEZZACHSA-N	171.284	1.347	0	50	ADAA	in-vitro
CC[C@H](C)[C@]1(C)O[C@@H]1C(=O)OC	17352414	YXFJXZHEINXRQW-OOZYFLPDSA-N	172.224	1.363	0	50	ADAA	in-vitro
COc1cc(C=O)c2c(c1)CCO2	34075922	HOBMENQWVAUXNY-UHFFFAOYSA-N	178.187	1.443	0	50	ADAA	
CC[C@H](CN)NC(=O)OC(C)(C)C	34361993	KGJCYTMWAXWVOM-SSDOTTSWSA-N	188.271	1.248	0	50	ADAA	in-vitro
Cn1cc2ccc(CO)cc2n1	36533297	ICROYDHYTAEOHS-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
CCOP(=O)(C#N)OCC	59699283	ZWWWLCMDTZFSOO-UHFFFAOYSA-N	163.113	1.734	0	50	ADAA	
O=C(OCC(F)F)C(F)F	64370222	HEYLFMWPYXSIDL-UHFFFAOYSA-N	160.066	1.060	0	50	ADAA	in-vitro
O=S(=O)(O)c1cc(F)ccc1F	79647143	CNPUEAMWQSQQEM-UHFFFAOYSA-N	194.158	1.212	0	50	ADAA	
CCc1cc2c(=O)[nH]c(=S)[nH]c2[nH]1	91301432	AZWSZNQCOPDGSS-UHFFFAOYSA-N	195.247	1.476	0	50	ADAA	
C[C@H](N)C[C@H](C)C[C@H](C)C(=O)O	101042205	AJQBGZWGIBGLFK-CSMHCCOUSA-N	173.256	1.471	0	50	ADAA	
COC(=O)[C@H](C)CC(C)C	114542230	YVRSBVTZWFNBRU-SSDOTTSWSA-N	144.214	1.842	0	50	ADAA	
COc1cc(C(=O)O)ccc1C=O	147620120	HYBGYWUQRRQICT-UHFFFAOYSA-N	180.159	1.206	0	50	ADAA	
COCC/C=C\C1CC1	222339952	FMSYZLUJNXUPFW-RQOWECAXSA-N	126.199	1.989	0	50	ADAA	
CCN1CC[C@@H](C)C[C@H]1CN	250198571	BCOKJOFWSIYDFK-BDAKNGLRSA-N	156.273	1.066	0	50	ADAA	
C[C@]1(F)CCNC[C@@H]1F	261507849	MVLFOADGNMQTJM-WDSKDSINSA-N	135.157	1.046	0	50	ADAA	
CNC1(C(=O)O)CCC(F)(F)CC1	575520866	TWVSEELBUVCLLH-UHFFFAOYSA-N	193.193	1.239	0	50	ADAA	
CN(C)[C@H]1CCN[C@@H]1c1ccccc1	601012401	FRGHMRZOBIRFHU-NWDGAFQWSA-N	190.290	1.651	0	50	ADAA	
N[C@@H](c1ncccc1F)C(F)F	686230942	QSMHTJBNFSJTDD-YFKPBYRVSA-N	176.141	1.486	0	50	ADAA	
CCOC(=O)C[C@@](N)(CC)C(C)C	686852610	ATKKDNMJHDOQBO-JTQLQIEISA-N	187.283	1.703	0	50	ADAA	
NC(=S)Cc1ccccc1	144833	CJXBHFANXQMZBF-UHFFFAOYSA-N	151.234	1.515	0	50	ADAA	in-vitro
Cc1ccc(CO)o1	152340	VOZFDEJGHQWZHU-UHFFFAOYSA-N	112.128	1.080	0	50	ADAA	in-vitro
Cc1ccc2nn[nH]c2c1	406978	LRUDIIUSNGCQKF-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
COc1ccc(CCN)c(OC)c1	1604309	YDTQAPOROITHCN-UHFFFAOYSA-N	181.235	1.205	0	50	ADAA	in-vitro
Nc1cccs1	1708748	GLQWRXYOTXRDNH-UHFFFAOYSA-N	99.158	1.330	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(n1)NCCC2	2527501	JBVUZBPRQFCHKU-UHFFFAOYSA-N	192.218	1.067	0	50	ADAA	
CC1(C)CS1	2556932	HGJOFJDIHKHKAU-UHFFFAOYSA-N	88.175	1.512	0	50	ADAA	in-vitro
NCCCCNCc1ccccc1	6096353	OVCTWFIAXIDIJN-UHFFFAOYSA-N	178.279	1.515	0	50	ADAA	
CC(C)NC(=O)c1ccc(O)cc1	7952128	GOCVDDAVCVFQMM-UHFFFAOYSA-N	179.219	1.530	0	50	ADAA	in-vitro
CCc1c2ccc(C)n2cc(C)[n+]1C	12341395	GJLPTYLDRSOVCJ-UHFFFAOYSA-N	189.282	1.943	0	50	ADAA	
c1ccc(CNC2COC2)cc1	16083055	DSGHRPVYBGSMIO-UHFFFAOYSA-N	163.220	1.175	0	50	ADAA	in-vitro
Cc1nc(C(C)C)cc(=O)[nH]1	35207347	BPNVGKGRJUTRJJ-UHFFFAOYSA-N	152.197	1.202	0	50	ADAA	
NC(=O)CCc1ccc(F)c(F)c1	37390146	XZQRRQRBAHSJDP-UHFFFAOYSA-N	185.173	1.383	0	50	ADAA	in-vitro
Cc1ncoc1-c1nnc(S)n1C	38812079	NQITUZDGXBAHQQ-UHFFFAOYSA-N	196.235	1.067	0	50	ADAA	
CC1CCN(C[C@@H]2CCCCN2)CC1	38971058	VEHLLUFXJVRZFT-LBPRGKRZSA-N	196.338	1.860	0	50	ADAA	
C[C@@H](C(=O)O)c1ccc(Cl)nc1	66319056	DRPAFECWIBKIAL-RXMQYKEDSA-N	185.610	1.923	0	50	ADAA	in-vitro
CNC(C)(C)[C@H](O)c1cccs1	96027899	BAHAKPMEHUHYBG-MRVPVSSYSA-N	185.292	1.780	0	50	ADAA	
O=Cc1cncc(N2CC(F)(F)C2)c1	169725601	KZNFZKUVECXYBK-UHFFFAOYSA-N	198.172	1.349	0	50	ADAA	
CCOC(=O)Cc1cnccc1Cl	196660622	SYGDIUKITBPHTE-UHFFFAOYSA-N	199.637	1.841	0	50	ADAA	
Cc1cc(O)c(C=O)cc1F	214879900	LLHKBQUZWJJWHH-UHFFFAOYSA-N	154.140	1.652	0	50	ADAA	
NC(=O)[C@H]1C[C@H]1c1ccc(F)cc1F	238564969	NGIHGQCHLLQOIL-YUMQZZPRSA-N	197.184	1.554	0	50	ADAA	
CN1CC[C@H](N)[C@H]2CCCC[C@H]21	242425506	BLYUFWSKCMEZSN-KXUCPTDWSA-N	168.284	1.208	0	50	ADAA	
C[C@@]1(F)CCNC[C@H]1F	261507847	MVLFOADGNMQTJM-PHDIDXHHSA-N	135.157	1.046	0	50	ADAA	
C[C@]1(CN)CCOC2(CCC2)C1	536952864	HQPWMHCEQHRCPG-VIFPVBQESA-N	169.268	1.685	0	50	ADAA	
CCCNCc1ccnc(F)c1F	675070434	YTOMAKQSGNVEQK-UHFFFAOYSA-N	186.205	1.859	0	50	ADAA	
CC(C)[C@H]1CCC(=O)C[C@H]1N(C)C	725362758	WCJMNZVJVHJKQE-GHMZBOCLSA-N	183.295	1.942	0	50	ADAA	
C=CC(=O)N[C@H]1CC[C@H]2CC[C@H]1OC2	952878427	DRHCEWYXGQBNJQ-LPEHRKFASA-N	195.262	1.246	0	50	ADAA	
CC(=O)CC(=O)NCc1ccccc1	52869	KOHNUEXAOQRRPI-UHFFFAOYSA-N	191.230	1.282	0	50	ADAA	in-vitro
CCOC(=O)c1sc(C)nc1C	120231	BXOIIRQIGYJTTB-UHFFFAOYSA-N	185.248	1.937	0	50	ADAA	in-vitro
CCOC(=O)CN1CCCCC1	155331	LXZHLNWWDDNIOJ-UHFFFAOYSA-N	171.240	1.035	0	50	ADAA	in-vitro
NOCc1ccccc1	155377	XYEOALKITRFCJJ-UHFFFAOYSA-N	123.155	1.077	0	50	ADAA	in-vitro
CCc1ccc(C)nc1	967331	NTSLROIKFLNUIJ-UHFFFAOYSA-N	121.183	1.952	0	50	ADAA	endogenous,in-man
Cc1cc(O)c(C(=O)O)cc1C	1609711	VFIVMIIQIYPVCM-UHFFFAOYSA-N	166.176	1.707	0	50	ADAA	
Oc1ccc[nH]c1=S	1859326	MARYDOMJDFATPK-UHFFFAOYSA-N	127.168	1.450	0	50	ADAA	
CCC(=O)Oc1c(C)occc1=O	2384606	NBKYPRRBTKRGLE-UHFFFAOYSA-N	182.175	1.264	0	50	ADAA	endogenous,in-man
CCCn1cc(CN)c(C)n1	2538035	YAVQVLJLLOUMIK-UHFFFAOYSA-N	153.229	1.060	0	50	ADAA	in-vitro
O[C@@H]1CCNc2ccccc21	5103589	RYPZGQVVZOCWGK-SECBINFHSA-N	149.193	1.536	0	50	ADAA	in-vitro
CC(C)CN1CCC(CN)CC1	11888976	PGTRGAHRESDWCZ-UHFFFAOYSA-N	170.300	1.313	0	50	ADAA	in-vitro
CCOCCc1cccc(C)n1	15886631	BBGNOYYNCWSWSQ-UHFFFAOYSA-N	165.236	1.969	0	50	ADAA	in-vitro
COCCOc1cccc(O)c1	32006487	YFFCRVJTOSSFQN-UHFFFAOYSA-N	168.192	1.417	0	50	ADAA	in-vitro
O=C1CC(=O)[C@@H]2CC=CC[C@@H]12	34133144	DCLCESIIRIWAOV-RNFRBKRXSA-N	150.177	1.111	0	50	ADAA	
CNC1CCSCC1	35120925	ZPKZOGQAVBTWOZ-UHFFFAOYSA-N	131.244	1.101	0	50	ADAA	in-vitro
Nc1nc(Cl)nc2ccsc12	40448436	XGASPHHTVSWLNM-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	in-vitro
Cc1ccnc(SCCC(=O)O)n1	51330895	VPHPXDNTYLMOMM-UHFFFAOYSA-N	198.247	1.352	0	50	ADAA	
CCOC(=O)c1n[nH]cc1Cl	91305600	IEARPPYKRNLUBY-UHFFFAOYSA-N	174.587	1.240	0	50	ADAA	in-vitro
O=C1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	100490098	UCWKJFXRPXCVCD-XGEHTFHBSA-N	148.205	1.788	0	50	ADAA	
C[C@@H]1CCC[C@H]([C@@H](N)C(=O)O)C1	140537797	JXKLPTPNYNKUDP-GJMOJQLCSA-N	171.240	1.225	0	50	ADAA	in-vitro
O=Cc1ccncc1N1CCSC1	169725594	LZTOYSRWWGMYOG-UHFFFAOYSA-N	194.259	1.405	0	50	ADAA	
C[S@@](=N)(=O)Cc1ccccc1	196417929	JXKMYUBHKRRYKP-LLVKDONJSA-N	169.249	1.863	0	50	ADAA	
CC(C)[C@@H]1COC(c2ncccn2)=N1	221597212	IGOXSVGRQVHHJE-QMMMGPOBSA-N	191.234	1.278	0	50	ADAA	
Nc1cc(OCC(F)F)ccn1	227672563	SBIPGWDNINFFNS-UHFFFAOYSA-N	174.150	1.308	0	50	ADAA	
O/C=C/CO[C@H]1CCCCO1	261494488	YTCZVYAMZNGATP-WGAJWPLOSA-N	158.197	1.601	0	50	ADAA	
COC(=O)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	261508522	UEJNIGHPMYGIDX-FPFOFBBKSA-N	176.162	1.451	0	50	ADAA	
CN[C@@H]1CCO[C@H]1c1cccnc1	299805623	YESBIXHXIWXAJC-ZJUUUORDSA-N	178.235	1.131	0	50	ADAA	
Cc1cnc(N2CCC[C@@H](F)C2)nc1	336480155	VIPFJCQSAMVURQ-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
Cc1noc(-c2cncnc2Cl)n1	575415166	PTBIQGQCEUPLRR-UHFFFAOYSA-N	196.597	1.488	0	50	ADAA	
C[C@@H]1C[C@@H](N)CN[C@H]1C1CCCCC1	757213832	RDDGEYVVCMNENK-YUSALJHKSA-N	196.338	1.892	0	50	ADAA	
N[C@H]1CNC[C@H](C2CCCCC2)C1	757215644	WNLISJRBPFNPTK-GHMZBOCLSA-N	182.311	1.504	0	50	ADAA	
O=Cc1coc2ccc(F)cc2c1=O	57963	VHRMOTNEBIKURN-UHFFFAOYSA-N	192.145	1.745	0	50	ADAA	biogenic,in-vitro
O=C1C[C@H](C(=O)c2ccccc2)CO1	93057	ZNOUXOIZMNTERL-VIFPVBQESA-N	190.198	1.432	0	50	ADAA	in-vitro
O=C(O)c1cccc2ncccc12	253682	RAYMXZBXQCGRGX-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1ccc(F)cc1	388677	HGLVYXXPRSNKQN-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	in-vitro
N=C(N)c1ccccc1Br	1437884	PIHUJDNZNWCAMK-UHFFFAOYSA-N	199.051	1.733	0	50	ADAA	in-vitro
Cc1nc(N)c(Cl)nc1C	1678562	GABOTYHSSBSAEG-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	
C[C@H]1NCCn2cccc21	2495725	JPXCPEMQVOKKFV-SSDOTTSWSA-N	136.198	1.152	0	50	ADAA	in-vitro
OC[C@@H]1COc2ccccc2C1	4271751	UPDSWAQIQZFOLF-MRVPVSSYSA-N	164.204	1.230	0	50	ADAA	in-vitro
CCCCn1cc(C=O)c(C)n1	4907120	LLKWRJLYBFSPEL-UHFFFAOYSA-N	166.224	1.804	0	50	ADAA	
Cc1cc2nc[nH]c2c(C)c1O	5061115	SJVHEJUZWOOPIJ-UHFFFAOYSA-N	162.192	1.885	0	50	ADAA	
CC[C@H](CO)NCc1ccsc1	7524986	DYSPYWBKPREQBV-SECBINFHSA-N	185.292	1.609	0	50	ADAA	in-vitro
Nc1cc(C2CCC2)[nH]n1	12359806	DELFRVWPWUEOHU-UHFFFAOYSA-N	137.186	1.259	0	50	ADAA	in-vitro
CCc1nc2ccccc2c(=O)[nH]1	15205037	LUANCFNZZLKBOQ-UHFFFAOYSA-N	174.203	1.486	0	50	ADAA	in-vitro
CCCN1CCC(C(=O)O)CC1	15544676	CYYYEBBPKYUXKT-UHFFFAOYSA-N	171.240	1.193	0	50	ADAA	in-vitro
Cc1nc(N(C)C)nc(Cl)c1C	19090429	SLQVWRZBKSLQRW-UHFFFAOYSA-N	185.658	1.813	0	50	ADAA	in-vitro
NCc1cc2ccccc2o1	19486302	DLUXAKYABIDWMU-UHFFFAOYSA-N	147.177	1.892	0	50	ADAA	in-vitro
COc1cccc(F)c1[C@@H](C)N	19873123	QGRDJSQLAIQQNL-ZCFIWIBFSA-N	169.199	1.854	0	50	ADAA	in-vitro
C[C@@H]1CCCN(CCC(=O)N(C)C)C1	20905566	BISRFKSWMGVAPR-SNVBAGLBSA-N	198.310	1.197	0	50	ADAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1N	26461062	QEVWCEYVNCWPKJ-BQBZGAKWSA-N	186.255	1.001	0	50	ADAA	
CC(C)(N)CN1CCCCC1	32445505	IMBNEKOMEDCTCL-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
CC1CCC(S(=O)(=O)O)CC1	33799664	CEPCFEXDSFDLBE-UHFFFAOYSA-N	178.253	1.453	0	50	ADAA	
Cc1nc(O)c(C(=O)O)cc1Cl	34225584	HHWSFTFWHAQORS-UHFFFAOYSA-N	187.582	1.447	0	50	ADAA	in-vitro
CCNc1nc(Cl)ccc1N	34479310	OEPHFGKBHIZAEN-UHFFFAOYSA-N	171.631	1.749	0	50	ADAA	
CCN(CC)C[C@H](NC)C1CC1	68893468	LGPVXGDCCDBKDG-JTQLQIEISA-N	170.300	1.326	0	50	ADAA	
NC(=O)N1Cc2ccccc2CO1	71774174	BQYVUTYVSUXDJF-UHFFFAOYSA-N	178.191	1.013	0	50	ADAA	
O=c1[nH]oc2ccc(F)cc12	82046583	SZEAMAWNIMHBOE-UHFFFAOYSA-N	153.112	1.260	0	50	ADAA	in-vitro
NC1CC(c2ccncc2)C1	87199441	MWQJTIPUXLOTAF-UHFFFAOYSA-N	148.209	1.286	0	50	ADAA	
O[C@H]1CO[C@@H](c2ccccc2)OC1	100004611	BWKDAAFSXYPQOS-MGCOHNPYSA-N	180.203	1.093	0	50	ADAA	in-vitro
CC1=NO[C@]2(O)C[C@@H]3[C@@H]([C@@H]12)C3(C)C	100399602	GZCUMBXVOIWKDO-BDNRQGISSA-N	181.235	1.373	0	50	ADAA	
CN1[C@H]2CC(=O)C[C@H]1[C@H]1CC[C@@H]12	101036656	XWTTYKPHMGOXER-XKNYDFJKSA-N	165.236	1.058	0	50	ADAA	
Cn1cncc1-c1ccc(C=O)cc1	221361663	XNIPWUOEEZHYLU-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	
OCc1ccnn1[C@@H]1CCCCO1	238728375	NFFOXSJCFKDEPJ-VIFPVBQESA-N	182.223	1.075	0	50	ADAA	
FC(F)(F)CC[C@@H]1COCCN1	1536106902	KYUNOZZTLGZXKN-ZCFIWIBFSA-N	183.173	1.317	0	50	ADAA	
CCOC(=O)/C=C/c1ccc(N)cc1	157063	NRPMBSHHBFFYBF-VMPITWQZSA-N	191.230	1.845	0	50	ADAA	in-vitro
O=Cc1cccn1-c1nccs1	167490	MJMPLOXIKWGERX-UHFFFAOYSA-N	178.216	1.746	0	50	ADAA	in-vitro
CCCCOC(=O)C(F)F	2242928	GVBWFXWJTVAKMW-UHFFFAOYSA-N	152.140	1.595	0	50	ADAA	in-vitro
C/C=C(\C)C(=O)OCCC	2566033	RZWMDOQSXWAAMC-FNORWQNLSA-N	142.198	1.906	0	50	ADAA	
N[C@@H]1CCOc2ccccc21	3899145	LCOFMNJNNXWKOC-MRVPVSSYSA-N	149.193	1.469	0	50	ADAA	in-vitro
CC1CCN(CCCCN)CC1	4226753	FJNFRGONJYTZEF-UHFFFAOYSA-N	170.300	1.457	0	50	ADAA	
Cc1cc(O)ccc1C(=O)O	4266368	BBMFSGOFUHEVNP-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	in-vitro
CNCc1nc(-c2ccccc2)no1	4503376	OFCUVBMUUAYSHY-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	in-vitro
CCCNC[C@H]1CCCO1	4992643	IKOSVGABACUJCD-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
CC(C)c1ccccc1OCC(N)=O	6307557	GEFAKBHGBWNSCU-UHFFFAOYSA-N	193.246	1.674	0	50	ADAA	
CN(C)C(=O)c1cc(N)ccc1Cl	8732443	ILLLGMRFFXTLQR-UHFFFAOYSA-N	198.653	1.624	0	50	ADAA	in-vitro
COC(=O)CC1(N)CCCCC1	12650235	RLMHBOGYHKMLFN-UHFFFAOYSA-N	171.240	1.211	0	50	ADAA	in-vitro
CCOC(=O)CCc1c(C)noc1C	13628128	ZSIKUODTTWGBPS-UHFFFAOYSA-N	197.234	1.787	0	50	ADAA	
CC(=O)CC1(C)CC1	19088130	NBAOSBHFUTWCHC-UHFFFAOYSA-N	112.172	1.766	0	50	ADAA	in-vitro
NCCN1CCc2ccccc2C1	19365196	JTEJMGHPAYJBTA-UHFFFAOYSA-N	176.263	1.003	0	50	ADAA	in-vitro
OCCCCO[C@H]1CCCCO1	22066850	MAASHSYTIKTSSQ-VIFPVBQESA-N	174.240	1.302	0	50	ADAA	in-vitro
COC(=O)[C@H]1CNc2ccccc21	26522590	QLMBVRCJGIGWBV-QMMMGPOBSA-N	177.203	1.369	0	50	ADAA	in-vitro
Nc1cncc(Cl)c1Cl	36477140	AYLFZJLTKYILPZ-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
Nc1ncnc2ccc(F)cc12	40571739	ARIXAZJLBIBWSR-UHFFFAOYSA-N	163.155	1.351	0	50	ADAA	in-vitro
Nc1c[nH]nc1-c1ccccn1	42415045	GNGWHMSDNCVLMG-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
CCN(CC)OCCCOC(C)=O	45069030	DUEQXNXONJWORT-UHFFFAOYSA-N	189.255	1.213	0	50	ADAA	
NCc1cc2occc2s1	68577201	MIBPQOWRFXVNFJ-UHFFFAOYSA-N	153.206	1.953	0	50	ADAA	
Cc1nc(CO)c2ccccn12	68593481	ZBXAQBBZJMRXQE-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
NC(=O)CC1CCSCC1	86012964	BYWSOKLYWPJKAV-UHFFFAOYSA-N	159.254	1.005	0	50	ADAA	
COc1cnc(Cl)cc1O	95642459	WSPBLJYJIRFADC-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)n1ccc(O)n1	148880757	NJBGXPJITDKQPS-UHFFFAOYSA-N	184.195	1.372	0	50	ADAA	
NCc1cccc(F)c1OC(F)F	157590875	BUOXMGCLFIDKNH-UHFFFAOYSA-N	191.152	1.886	0	50	ADAA	in-vitro
C[C@@H]1CCCCN1[C@H]1CCNC1	248094379	XDYHGXBDWIRBKU-ZJUUUORDSA-N	168.284	1.223	0	50	ADAA	
CC[C@H](N)[C@@]1(O)CC(C)(C)C[C@H]1C	958528775	VCXHQRAIDLGOQF-WCABBAIRSA-N	185.311	1.911	0	50	ADAA	
C[Si](C)(C)CSCCN	1501018266	SJWBAGPCRQGZDX-UHFFFAOYSA-N	163.362	1.556	0	50	ADAA	
Cc1ccc([C@H](O)c2nccn2C)o1	38542	XODOLRXSMDLCKO-VIFPVBQESA-N	192.218	1.403	0	50	ADAA	
CC[C@H]1NCCCS1	1596464	XFIWUWZNARIGCG-LURJTMIESA-N	131.244	1.449	0	50	ADAA	
CN(C)S(=O)(=O)Cc1ccccc1	1711477	OXDYCJOPPBIFHS-UHFFFAOYSA-N	199.275	1.078	0	50	ADAA	
CC/C=C/CC(=O)OC	1850851	XEAIHUDTEINXFG-SNAWJCMRSA-N	128.171	1.516	0	50	ADAA	
Cc1ccc(Cl)c2c1NC(=O)C2=O	2169011	MWCJCUFHPFXQLS-UHFFFAOYSA-N	195.605	1.783	0	50	ADAA	in-vivo
CCOC(=O)CC(=S)OCC	2172086	HQVBBXPKBIHTSO-UHFFFAOYSA-N	176.237	1.304	0	50	ADAA	
CC(C)[C@@](C)(O)[C@](C)(O)C(C)C	3121848	PAERCZBBMPMLQD-NXEZZACHSA-N	174.284	1.800	0	50	ADAA	
CC(C)Cc1cc(C(=O)O)n(C)n1	4110399	FNZPEHCXMGHUNY-UHFFFAOYSA-N	182.223	1.317	0	50	ADAA	in-vitro
Cc1ccc(C=O)c(O)c1C	4299100	OPIPPEZQABSGQE-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	
COc1ccc([N+]2=NN(C)CC2)cc1	4823042	BOKVBGOHVOAZRC-UHFFFAOYSA-N	192.242	1.652	0	50	ADAA	
COC[C@H](N)Cc1ccccc1	4977290	FAZIHZPDHJBQKN-SNVBAGLBSA-N	165.236	1.203	0	50	ADAA	in-vitro
NCCC(=O)Nc1ccccc1F	11755167	NDWYXCLVLZKALJ-UHFFFAOYSA-N	182.198	1.113	0	50	ADAA	
CC(C)n1ccc(C(=O)O)n1	11920474	NZOZNIDXTXBUDN-UHFFFAOYSA-N	154.169	1.162	0	50	ADAA	in-vitro
CCCn1nccc1C	12395014	QSXMOLQKFYLQAJ-UHFFFAOYSA-N	124.187	1.602	0	50	ADAA	in-vitro
CN[C@H](C)CC(C)C	12896198	OJFLJUCXLKCIHU-SSDOTTSWSA-N	115.220	1.640	0	50	ADAA	in-vitro
CCCCC(=O)C(=O)OCC	14619639	WRQGPGZATPOHHX-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	in-vitro
Cc1cn(-c2cc(Cl)ncn2)cn1	15021113	NTJLKUOVJHBYPT-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	in-vitro
CC(C)c1cc(=O)[nH]c(=S)[nH]1	17315931	ZLFICLXWPLFISK-UHFFFAOYSA-N	170.237	1.556	0	50	ADAA	
CNCCC[C@H]1CCCO1	19090887	SLKWAGFQOAXGGP-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
Cc1cccn2c(CC(=O)O)cnc12	19091407	UKRFQPYIYWEQKG-UHFFFAOYSA-N	190.202	1.270	0	50	ADAA	
NNCc1c(Cl)cccc1Cl	19169007	FUJFXSUHLRUWEC-UHFFFAOYSA-N	191.061	1.957	0	50	ADAA	in-vitro
COc1ccc2ncc(N)cc2c1	19721378	VHKHDKZNEHKDNO-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
NC[C@@H]1CNc2ccccc21	24319170	RHXLQEOIUNXHAP-SSDOTTSWSA-N	148.209	1.154	0	50	ADAA	in-vitro
C[C@H](CN)N1CCCCCC1	32497047	LNUMREOZJKDEOF-SECBINFHSA-N	156.273	1.210	0	50	ADAA	in-vitro
CN1CCc2ncsc2C1	38342571	JSYKQYFGEPJWQB-UHFFFAOYSA-N	154.238	1.131	0	50	ADAA	
CCc1ccc2c(c1)[C@H](N)C(=O)N2	42062782	ZJZASJONSHRXQE-VIFPVBQESA-N	176.219	1.201	0	50	ADAA	in-vitro
O[C@@H]1OCO[C@H]1C1CCCCC1	43199025	RBWYOSLENLVLIK-DTWKUNHWSA-N	172.224	1.258	0	50	ADAA	
ON1C2=CC=C[C@H]1C=C2	43214657	IDNZUSSOBDUMFE-LURJTMIESA-N	121.139	1.070	0	50	ADAA	
O=C1Cc2c(ncc(F)c2Cl)N1	44712710	AFHGYJFHZMMUJA-UHFFFAOYSA-N	186.573	1.369	0	50	ADAA	in-vitro
Cc1ccc(CN)c(N(C)C)c1	51578637	JKNGZNBZHCLBNX-UHFFFAOYSA-N	164.252	1.520	0	50	ADAA	
O=C(O)CC1(CC(=O)O)CCC1	59880486	AONQUGXTXFELHL-UHFFFAOYSA-N	172.180	1.106	0	50	ADAA	in-vitro
NCc1ccnc(C(F)F)c1	91252207	SKGOOBUIFCJHRZ-UHFFFAOYSA-N	158.151	1.478	0	50	ADAA	in-vitro
Nc1cc(Cl)ccc1C=O	95630354	WVXCOXXJTWKDPJ-UHFFFAOYSA-N	155.584	1.735	0	50	ADAA	in-vitro
COc1cnc(C(=O)O)cc1Cl	95761295	PCBUUNZNBZYPNJ-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
COC(=O)Cc1ccsc1C	168687865	PZSMKSQEAGDUSQ-UHFFFAOYSA-N	170.233	1.772	0	50	ADAA	
C[C@@]1(N)CCCC(F)(F)C1	219683386	VXPXQLOBVWWWAE-ZCFIWIBFSA-N	149.184	1.913	0	50	ADAA	
CC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	225229811	RUDKCORIQCKKBA-ASXGKARISA-N	181.279	1.947	0	50	ADAA	
CSCC1CC(N)C1	575458602	HMWNNNMZXBDTFW-UHFFFAOYSA-N	131.244	1.087	0	50	ADAA	
CC[C@]1(C(=O)OC)O[C@]1(C)CC	669383733	KJQLSMIBSLSHOA-RKDXNWHRSA-N	172.224	1.507	0	50	ADAA	
CNC(=S)Nc1ccccc1	75391	IGEQFPWPMCIYDF-UHFFFAOYSA-N	166.249	1.603	0	50	ADAA	
C[C@H]1CC(=O)Nc2ccccc2N1	152520	BBPWQLMHOSRDMA-ZETCQYMHSA-N	176.219	1.829	0	50	ADAA	
NC(=O)Oc1ccccc1Cl	1702253	XNRBLQMJVXSCAJ-UHFFFAOYSA-N	171.583	1.798	0	50	ADAA	
CC(C)(O)c1ccc(C(=O)O)cc1	1733943	SLFZJKUFAVHARP-UHFFFAOYSA-N	180.203	1.612	0	50	ADAA	
Cc1ccc2c(c1C)NC(=O)C2=O	2169015	GVRLEGBOODEAOX-UHFFFAOYSA-N	175.187	1.438	0	50	ADAA	biogenic,in-vitro
COc1ccccc1[C@@H](N)CC(=O)O	2511662	UAZGIQATDPCZHH-QMMMGPOBSA-N	195.218	1.170	0	50	ADAA	in-vitro
Cn1c(=S)sc(=S)n1C	3131323	JRAGPVKMVUMNAR-UHFFFAOYSA-N	178.307	1.884	0	50	ADAA	
N[C@@H](CC(=O)O)c1ccccc1F	3884150	RSCLTSJQAQBNCE-QMMMGPOBSA-N	183.182	1.300	0	50	ADAA	in-vitro
Oc1ccc2cccnc2c1	15924560	XCRPPAPDRUBKRJ-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
NCc1cc(Cl)nc(Cl)c1	16125381	LCVQJXXKYFOSGH-UHFFFAOYSA-N	177.034	1.847	0	50	ADAA	in-vitro
C[C@@H](N)c1ccccc1-n1cccn1	19090137	ZMQFFVHJPHXLGZ-SECBINFHSA-N	187.246	1.892	0	50	ADAA	in-vitro
Cc1ccccc1CN1CCNCC1	19735174	GRVNOUKHAZXMJK-UHFFFAOYSA-N	190.290	1.400	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1CCO	35649811	NJBXJPLWOZJAJJ-IUCAKERBSA-N	157.257	1.242	0	50	ADAA	
CCOC(=O)C1(CC)CCNCC1	42684239	SWRKMDVRFPAIID-UHFFFAOYSA-N	185.267	1.329	0	50	ADAA	in-vitro
OCc1nc2[nH]ccc2cc1Cl	77011253	ISMNLDDZXUQNSN-UHFFFAOYSA-N	182.610	1.709	0	50	ADAA	in-vitro
O=C(CC(=O)C(F)F)C(F)F	100150684	FTTDMWQQHZSARH-UHFFFAOYSA-N	172.077	1.045	0	50	ADAA	in-vitro
O=C[C]1[CH][C]2[C]([CH]1)[C@H]1CC[C@H]2C1	104299068	SDOCXEYOIIHYQE-IUCAKERBSA-N	159.208	1.761	0	50	ADAA	
COC(=O)c1cc(F)ncc1C	238365078	LFCJQECWJRLOLQ-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	
O=C(O)[C@]1(c2ccccc2)C[C@H]1F	261361489	ZEIXTIGKLVQADU-SCZZXKLOSA-N	180.178	1.751	0	50	ADAA	
O=Cc1ccc(OC(F)F)c(F)n1	263624430	QJKVNUXHLFCRCN-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CC(=O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	119281	SIZDUQQDBXJXLQ-SFYZADRCSA-N	184.235	1.712	0	50	ADAA	biogenic,in-vitro
NC(=O)Nc1ccccc1F	156334	PAWVOCWEWJXILY-UHFFFAOYSA-N	154.144	1.316	0	50	ADAA	in-vitro
O=C(O)C[C@@H](O)c1ccccc1	395679	AYOLELPCNDVZKZ-MRVPVSSYSA-N	166.176	1.195	0	50	ADAA	biogenic,in-vitro
CN1CCCC[C@@H]1c1cccnc1N	517180	LQJOLYZSAPOTEH-SNVBAGLBSA-N	191.278	1.821	0	50	ADAA	biogenic
Cc1cc(C)n([C@H](C)CC(=O)O)n1	818921	GYVAKPNKPFFABF-MRVPVSSYSA-N	182.223	1.536	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(C(C)=O)cc1	1674871	SMIOEQSLJNNKQF-UHFFFAOYSA-N	178.187	1.815	0	50	ADAA	in-vitro
COC(C)(C)CC(C)=O	1679564	KOKPBCHLPVDQTK-UHFFFAOYSA-N	130.187	1.391	0	50	ADAA	in-vitro
OCc1ccc2ncsc2c1	2540092	OZGXSRLIKDPNMX-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	
Cc1cccc(NC(=O)CN)c1C	2643732	QBIGOPCNHBHYRE-UHFFFAOYSA-N	178.235	1.201	0	50	ADAA	in-vitro
CCOc1ccc(C=O)c(O)c1	3281055	YQHAGJMEOJLAJT-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	in-vitro
CCC1CCC2(CC1)NC(=O)NC2=O	3886036	HCVXUFKIGGRXNB-UHFFFAOYSA-N	196.250	1.165	0	50	ADAA	
O=C(O)c1cccc2c1OCCO2	4255460	VCLSWKVAHAJSFL-UHFFFAOYSA-N	180.159	1.156	0	50	ADAA	in-vitro
c1cc2c([nH]1)CCCC2	4521854	KQBVVLOYXDVATK-UHFFFAOYSA-N	121.183	1.894	0	50	ADAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@H](C(=O)O)[C@@H]1C(=O)O	4566532	CSNFONFXEJPFQA-SOSBWXJGSA-N	198.218	1.230	0	50	ADAA	
Nc1ccccc1-c1cc[nH]n1	4822927	NRSKRRKWPPDKNI-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
CCOC(=O)c1cnc(SC)nc1	8699968	LVNRRUKCFUSBDL-UHFFFAOYSA-N	198.247	1.375	0	50	ADAA	in-vitro
CN(C)CCOc1cccc(N)c1	13495665	BMBSJDSXSMKTNV-UHFFFAOYSA-N	180.251	1.209	0	50	ADAA	in-vitro
COC(=O)c1ccccc1CC(=O)O	32170880	UFUWTDVWSUXJEH-UHFFFAOYSA-N	194.186	1.100	0	50	ADAA	in-vitro
COC(=O)/C=C/C1CC1	34326548	IPOOZKZLEDMDSB-SNAWJCMRSA-N	126.155	1.126	0	50	ADAA	in-vitro
COc1c(C)cnc(C(=O)O)c1C	34380806	YURTZWSYMDBSIA-UHFFFAOYSA-N	181.191	1.405	0	50	ADAA	
Cc1ccnc(Cl)c1C(N)=O	35567256	HMUCCFLZRSIZGK-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	in-vitro
Cc1c(-c2ccccc2)c(=O)c1=O	36466521	YOIYXYKBWMMKPY-UHFFFAOYSA-N	172.183	1.258	0	50	ADAA	
COc1ccc2c(N)noc2c1	39168230	UYWCFQVFVCXHCP-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	in-vitro
NCCc1ccc(F)c(Cl)c1	44248912	FJYXMCYYPFAUPO-UHFFFAOYSA-N	173.618	1.980	0	50	ADAA	
NC(=S)c1cc(F)c(F)cc1F	83341599	ICXNMNPXOLVDCO-UHFFFAOYSA-N	191.177	1.738	0	50	ADAA	
O=C(O)c1ncc(F)c2cc[nH]c12	89213115	AHEQRMPFYRBTMO-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
Nc1cc(F)c(C(F)(F)F)cn1	238679694	SLZYKJKKHNWVSQ-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
COC(=O)[C@H]1c2c[nH]nc2CC[C@@H]1C	260944587	OGCJIZYOKGEOOS-IMTBSYHQSA-N	194.234	1.249	0	50	ADAA	
c1coc([C@@H]2NCC23CCOCC3)c1	407985645	CZEYNSLLOVVOOX-JTQLQIEISA-N	193.246	1.721	0	50	ADAA	
N[C@H](c1ccns1)C1(O)CCCC1	958527770	HWHOBCAFCKARBN-MRVPVSSYSA-N	198.291	1.448	0	50	ADAA	
O=C(O)[C@@H]1C[C@H](C(F)(F)F)CO1	1857781354	MHWJYCMUQLBOMJ-IMJSIDKUSA-N	184.113	1.038	0	50	ADAA	
O=C1CCC[C@@H]2[C@H]1[C@@]2(Cl)C(=O)O	1875328819	NTYLAFUPZFSJCP-UEYSZJFGSA-N	188.610	1.048	0	50	ADAA	
COc1cccc(O)c1OC	388168	QSZCGGBDNYTQHH-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	in-vitro
COc1cc(CC(=O)O)ccc1O	388262	QRMZSPFSDQBLIX-UHFFFAOYSA-N	182.175	1.028	0	50	ADAA	endogenous,in-man
CSc1nccc(Cl)n1	388273	DFOHHQRGDOQMKG-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
NCc1c(F)cccc1F	409202	PQCUDKMMPTXMAL-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	in-vitro
O=C1CCCC1	895304	BGTOWKSIORTVQH-UHFFFAOYSA-N	84.118	1.130	0	50	ADAA	endogenous,in-man
CCCOC(=O)CC(C)C	2034780	LSJMDWFAADPNAX-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
Cc1cc(F)cc(C(=O)O)c1	2243217	XPUFVYIUPYNLPD-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	
Nc1ccc(Cl)cc1C=O	2389379	KUIFMGITZFDQMP-UHFFFAOYSA-N	155.584	1.735	0	50	ADAA	in-vitro
OCCCNCc1ccccc1F	2510429	NAZITGRUQAOIKU-UHFFFAOYSA-N	183.226	1.298	0	50	ADAA	
C[C@H](N)Cc1ccc(N(C)C)cc1	4414698	RWZBJXQDQJZOLY-VIFPVBQESA-N	178.279	1.642	0	50	ADAA	in-vitro
COc1cc2c(cc1CN)CCC2	4988682	GDFXDWRMYNDYMB-UHFFFAOYSA-N	177.247	1.643	0	50	ADAA	
CCCCOc1cccc(C(N)=O)c1	8565318	DSCIKRRACNLYCA-UHFFFAOYSA-N	193.246	1.964	0	50	ADAA	
O=C(O)[C@@H]1COc2cc(O)ccc2C1	12505891	PXISEHYLCCXPQG-ZETCQYMHSA-N	194.186	1.028	0	50	ADAA	in-vitro
COc1ccc(C)c(O)c1	14590436	QXIOWYFFTWXSHE-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
Cc1ccccc1CNCCO	16362703	RMILXCMZOMROKB-UHFFFAOYSA-N	165.236	1.077	0	50	ADAA	in-vitro
O=C(O)Cn1ccc2cccnc21	16698785	RPYQVSLCGITEHQ-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
Cc1cc(C)n([C@H]2CCNC2)n1	19091018	QIHBXSYHLABMSM-VIFPVBQESA-N	165.240	1.034	0	50	ADAA	in-vitro
O=C(O)c1cnc(Cl)nc1Cl	20244122	IVIHUCXXDVVSBH-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	in-vitro
CC(C)(CN)Oc1ccc(F)cc1	20398578	DMZIDKYOCBQFTC-UHFFFAOYSA-N	183.226	1.942	0	50	ADAA	
OCc1ccncc1Cl	26898627	ZBVHUTXSYWJSFW-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
Clc1nccn2cccc12	34623417	UECDOWHLPZJHSY-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
CCOC(=O)c1nccs1	39375360	MVMPKHJUPNWMDZ-UHFFFAOYSA-N	157.194	1.320	0	50	ADAA	in-vitro
COc1cccc(C=O)c1C	39410767	VUVSSLDCCMJFTM-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	
CCOC(=O)C[C@H]1CC[C@H](C)C1=O	43214827	ZSLFZZGDVRCOKL-JGVFFNPUSA-N	184.235	1.555	0	50	ADAA	
CC1(C)OC(C)(C)c2[nH]ncc21	67425319	FKRQNABYJJVSIN-UHFFFAOYSA-N	166.224	1.910	0	50	ADAA	
C[C@H]1CCCNC[C@@H]1C	80264404	BHFDQNIUOIAOMM-YUMQZZPRSA-N	127.231	1.642	0	50	ADAA	
COC(=O)c1cnc(F)c(C)c1	90413277	ALCBYUWDBOVTGN-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@H](O)C1	100076421	WSUMHFNEPOYLJM-KNVOCYPGSA-N	187.239	1.034	0	50	ADAA	
CC(C)(CN)C1CCC1	161509466	QUXXHKIXWXOGGC-UHFFFAOYSA-N	127.231	1.771	0	50	ADAA	
C[Si](C)(C)c1ccc(O)cc1	169814084	ZOMMEPFDNFYOHO-UHFFFAOYSA-N	166.296	1.937	0	50	ADAA	in-vitro
CC1(C)C(=O)N[C@H]1c1cccs1	196740010	CNENNOKFMPWWOB-ZETCQYMHSA-N	181.260	1.945	0	50	ADAA	in-vitro
O=C(O)[C@@H]1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@H]41	238853543	JXRLEFMPOXWIQW-YEAWJBGXSA-N	190.242	1.465	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@H]4[C@@H]13	247777238	XOPUTVUFHUXILN-OYHYWLCWSA-N	150.221	1.269	0	50	ADAA	
C[C@@H]1NCC[C@@H]1N1CCCCC1	306159961	DUBHFSUJTMTSKL-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	
CCN(CC)[C@@H]1[C@H]2CC[C@H]1NC2	601012416	GKEHVEGQHGXWQQ-IVZWLZJFSA-N	168.284	1.079	0	50	ADAA	
C=CC(=O)N1CCn2cccc2[C@H]1C	952875940	IGGOOKAYYBJOON-SECBINFHSA-N	190.246	1.577	0	50	ADAA	
Nc1c2c(cc3c1C(=O)CC3)CCC2	1535639463	CXNGEODZVFCHSS-UHFFFAOYSA-N	187.242	1.886	0	50	ADAA	
c1c2c(cc3nsnc13)OCCO2	58510	OAUXJWNWGFMFQN-UHFFFAOYSA-N	194.215	1.463	0	50	ADAA	
O=C(O)CCOc1ccc(F)cc1	107256	QCEDXODAYRWQRH-UHFFFAOYSA-N	184.166	1.679	0	50	ADAA	
O=C(O)c1cnn2ccccc12	159044	HRSDPDBQVZHCRC-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
Cc1csc2ncnc(NN)c12	160008	IWRWDRZDFILWMR-UHFFFAOYSA-N	180.236	1.285	0	50	ADAA	in-vitro
CCOc1cccc([C@@H](N)C(=O)O)c1	3676807	ARYHUMDBYPPPBK-SECBINFHSA-N	195.218	1.170	0	50	ADAA	in-vitro
c1ccc2c(c1)CCNC2	3860771	UWYZHKAOTLEWKK-UHFFFAOYSA-N	133.194	1.332	0	50	ADAA	endogenous,in-man
CC(C)CC[C@H](C)N	4521147	IZCBXLKODYZSDJ-ZETCQYMHSA-N	115.220	1.770	0	50	ADAA	in-vitro
CC1(C)CCC(=O)O1	5082834	NPHAVLULUWJQAS-UHFFFAOYSA-N	114.144	1.102	0	50	ADAA	in-vitro
Cc1n[nH]c(N)c1-c1ccccc1	8743937	UMDNRKCXSUJMCY-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
Cc1nnc(-c2cccc(N)c2)o1	14001676	AZLVMRYJNAZIBG-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
COc1ccc(F)cc1[C@@H](C)O	15442980	VLBOHPCLXJIASU-ZCFIWIBFSA-N	170.183	1.888	0	50	ADAA	
CC(C)[C@@H]1C[C@H](C(=O)O)CCO1	19093597	OANZNLSVCHRGLN-SFYZADRCSA-N	172.224	1.522	0	50	ADAA	
O=C(O)C1(N2CCCC2)CCCC1	19093612	RKEFYANFQKIQCV-UHFFFAOYSA-N	183.251	1.480	0	50	ADAA	
C[C@@H](N)c1cnc2ccccn12	31918350	XVTYDMPYGMBYBD-SSDOTTSWSA-N	161.208	1.354	0	50	ADAA	
CC[C@@H](COC)OC	34383547	VFRGATWKSPNXLT-LURJTMIESA-N	118.176	1.058	0	50	ADAA	
CNC(=O)c1cc2ccccc2n1C	39204584	MIEPSGVCFRDTDU-UHFFFAOYSA-N	188.230	1.538	0	50	ADAA	
COc1cccc2c1NC(=O)CO2	95494804	DZDVBUVEKZXKQG-UHFFFAOYSA-N	179.175	1.026	0	50	ADAA	
Cn1cc2c(Cl)ccnc2n1	114637090	VWNUWKXDSKRRSQ-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
Fc1cn2nccc2nc1Cl	149973733	PWMLJGIPANYYKW-UHFFFAOYSA-N	171.562	1.522	0	50	ADAA	
C[C@H]1C[C@@H](C)CN([C@H](C)CN)C1	216064746	WGEAIYISKQEKLT-KXUCPTDWSA-N	170.300	1.312	0	50	ADAA	
Fc1cccc(N2C[C@H]3C[C@H]2CN3)c1	250116773	NLGZBEQXRSLWNZ-KOLCDFICSA-N	192.237	1.376	0	50	ADAA	
CC[C@H](C)n1cnc(N)c1	685951032	BYQJKPHCQJVQLQ-LURJTMIESA-N	139.202	1.436	0	50	ADAA	
C=CC(=O)N1Cc2cccc(F)c2C1	888098175	GBSBXCKZGRECCV-UHFFFAOYSA-N	191.205	1.854	0	50	ADAA	
CC(C)(C)[C@@H]1CCN[C@H](CN)C1	1857783219	ZEQQBSZSEYLCAG-BDAKNGLRSA-N	170.300	1.359	0	50	ADAA	
C[C@H](N)[C@@H](O)c1ccccc1	1100	DLNKOYKMWOXYQA-IONNQARKSA-N	151.209	1.067	0	50	ADAA	biogenic,in-man
CNC(=O)Nc1ccc(C(=O)O)cc1	134411	WSOMAKYZWNPMKC-UHFFFAOYSA-N	194.190	1.136	0	50	ADAA	
Nc1cccc(N2CCCC2)c1	1442077	DNPBFTQZONVQDX-UHFFFAOYSA-N	162.236	1.869	0	50	ADAA	in-vitro
COc1cc(Cl)ccc1N	2041191	WOXLPNAOCCIZGP-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
COc1ccc(C(=O)C=O)cc1OC	2524866	QQSUAMUBZNQYGE-UHFFFAOYSA-N	194.186	1.085	0	50	ADAA	
CC(=O)CC(=O)C(C)C	3848396	KHZGUWAFFHXZLC-UHFFFAOYSA-N	128.171	1.191	0	50	ADAA	in-vitro
NCCOCc1ccccc1	4287664	XJGVVOAKITWCAB-UHFFFAOYSA-N	151.209	1.162	0	50	ADAA	in-vitro
Cc1ccc(OCCCN)cc1	4299012	JHKXVSGKKYHYJR-UHFFFAOYSA-N	165.236	1.723	0	50	ADAA	in-vitro
C[S@](=O)c1ccc(C(=O)O)s1	8555606	JFCJQPDUYJXENK-LLVKDONJSA-N	190.245	1.184	0	50	ADAA	
CCS(=O)(=O)c1ccccc1N	12481449	SIIUERHMYOPFQH-UHFFFAOYSA-N	185.248	1.062	0	50	ADAA	
C[C@@H](CO[C@H](C)CO)OC(C)(C)C	14807012	GYIXQTJAIAZSHP-BDAKNGLRSA-N	190.283	1.587	0	50	ADAA	
CN(C)[C@H](C(=O)O)c1cccc(F)c1	15635573	XQASWZXVXUKBDJ-VIFPVBQESA-N	197.209	1.513	0	50	ADAA	in-vitro
O=Cc1cnc(-c2ccco2)nc1	19091905	OFPMHCQBKLJXEX-UHFFFAOYSA-N	174.159	1.549	0	50	ADAA	in-vitro
Cc1ccsc1CN1CCOCC1	19633624	RUVLGSHKRVSEAA-UHFFFAOYSA-N	197.303	1.889	0	50	ADAA	
Cc1cc(S)ccc1O	21303064	UMJGOCMSBZWCNY-UHFFFAOYSA-N	140.207	1.989	0	50	ADAA	in-vitro
Cc1ccc(C)c(CC(N)=O)c1	30754814	XYRQEOJBNSNJBH-UHFFFAOYSA-N	163.220	1.331	0	50	ADAA	
CC[C@H](COC)OC	34383548	VFRGATWKSPNXLT-ZCFIWIBFSA-N	118.176	1.058	0	50	ADAA	
CC(C)CCn1cccn1	42439756	RQCXTQFGXVIBOW-UHFFFAOYSA-N	138.214	1.929	0	50	ADAA	in-vitro
OCC1CCC2(CC1)COC2	95630858	ZZXZJRYFNGVOKW-UHFFFAOYSA-N	156.225	1.186	0	50	ADAA	in-vitro
CNCCCCCCCCCO	115255989	SYKVRPFRVUCELE-UHFFFAOYSA-N	173.300	1.929	0	50	ADAA	
CO[C@@H]1CNCCc2ccccc21	165473717	MMZXLKFVSHGSSY-LLVKDONJSA-N	177.247	1.520	0	50	ADAA	
CN1CC[C@](C)(O)[C@@H]2CCCC[C@H]21	215985180	OFUROGGOSSXCBF-MXWKQRLJSA-N	183.295	1.632	0	50	ADAA	
O=C1CCC(n2cccn2)CC1	225290412	ICBCZKSSFUDQNY-UHFFFAOYSA-N	164.208	1.567	0	50	ADAA	
NC[C@H]1C[C@@H]2CC[C@@H]2C1	251543488	YMMAPBFOUWCDBY-WHUPJOBBSA-N	125.215	1.381	0	50	ADAA	
Cc1csc(C)n1	150863	OBSLLHNATPQFMJ-UHFFFAOYSA-N	113.185	1.760	0	50	ADAA	endogenous,in-man
c1ccc2ncncc2c1	160344	JWVCLYRUEFBMGU-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc(F)cc1	388214	PSDSORRYQPTKSV-ZCFIWIBFSA-N	140.157	1.879	0	50	ADAA	in-vitro
CC[C@](C)(O)CC(C)(C)OC	395048	PDAULZKQVJHNFB-VIFPVBQESA-N	160.257	1.963	0	50	ADAA	
c1cc(-c2csnn2)ccn1	1383115	CBBNSZNUEUONCU-UHFFFAOYSA-N	163.205	1.600	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(C(=O)O)c1O	1701208	QTFUPIICBHXPRL-UHFFFAOYSA-N	195.174	1.049	0	50	ADAA	
COC(=O)c1ccc(F)nc1	2384029	HLYBWNNPVXFCPZ-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
CCCCCC(=O)N[C@@H](C)C(=O)O	2496265	RXDGYXFSRKKYRC-ZETCQYMHSA-N	187.239	1.156	0	50	ADAA	
O=c1ccc2ccc(O)cc2[nH]1	2529224	DBSPUDKBNOZFMX-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	in-vitro
O=C1Cc2cc(F)ccc2N1	2577869	DDIIYGHHUMKDGI-UHFFFAOYSA-N	151.140	1.320	0	50	ADAA	in-vivo
NC1=N[C@H](c2ccc(Cl)cc2)CN1	3652820	DZCDRGUVXJAIQM-QMMMGPOBSA-N	195.653	1.299	0	50	ADAA	
Cc1cc(C[C@H]2CCCN2)cc(C)n1	4234791	JOVOYRNMQDYODD-GFCCVEGCSA-N	190.290	1.993	0	50	ADAA	
Cc1cc([C@@H](N)C(=O)O)ccc1F	4255969	QWEDLCFNJKCNNU-MRVPVSSYSA-N	183.182	1.219	0	50	ADAA	
CC1(C)CCC[C@@H](O)C1	4787909	DQBDGNSFXSCBJX-SSDOTTSWSA-N	128.215	1.948	0	50	ADAA	
NCc1cnc2ccccc2c1	4854975	VKKZSJQQRIGUIE-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CCCn1cc[n+](C)c1C	6757616	MXLZUALXSYVAIV-UHFFFAOYSA-N	139.222	1.031	0	50	ADAA	in-vitro
Brc1ccc2nncn2c1	12471957	PFKZKSHKBBUZKU-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
Fc1ccc(-n2nnnc2S)cc1	17822719	SJCRPJPNUXPIPX-UHFFFAOYSA-N	196.210	1.090	0	50	ADAA	
N=C(c1ccccn1)N1CCCCC1	33359742	INUZLGNAMCLHES-UHFFFAOYSA-N	189.262	1.893	0	50	ADAA	
CNC(=O)/C=C(\C)c1ccccc1	34071202	SCSDQNZYSLRNHY-CMDGGOBGSA-N	175.231	1.836	0	50	ADAA	
CC[C@@H](N)CNC(=O)OC(C)(C)C	39952150	RRCIEECLAFGKTM-SSDOTTSWSA-N	188.271	1.248	0	50	ADAA	in-vitro
O=Cc1ccc(CCO)cc1	45793472	VNVVFWYCFVNBMI-UHFFFAOYSA-N	150.177	1.034	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(C(N)=S)cc1	83342272	LLPCWXOGSNFALS-UHFFFAOYSA-N	195.243	1.246	0	50	ADAA	
CC(=O)O[C@H]1C[C@H]2CC[C@H]1C2	100801245	YXNICIBZSREEPY-CIUDSAMLSA-N	154.209	1.738	0	50	ADAA	
Cc1cc(CN)cc2cc[nH]c12	107119838	PDEGVWSXWPSIQQ-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	in-vitro
O=Cc1ccc([N+](=O)[O-])c(F)c1F	116611702	RSDAMRUKTYKUFP-UHFFFAOYSA-N	187.101	1.686	0	50	ADAA	
Cc1c(N)n[nH]c1Br	144262883	FXMRCGDDOZGTQN-UHFFFAOYSA-N	176.017	1.063	0	50	ADAA	
CC(=O)c1nnccc1C(F)(F)F	145165661	DZDXPMIQCLKSAK-UHFFFAOYSA-N	190.124	1.698	0	50	ADAA	
COc1ccc(C[S@@](=O)O)cc1	145277484	FHNQTMMJWMHMOB-UHFFFAOYSA-N	186.232	1.417	0	50	ADAA	
Cc1ccc(-c2ncc[nH]2)nc1	200582035	YPRVSSDCBMEEMS-UHFFFAOYSA-N	159.192	1.780	0	50	ADAA	
C[C@@H]1CN[C@@H](C)[C@H]1C	299805625	YFZJBYQBYKUDMK-VQVTYTSYSA-N	113.204	1.250	0	50	ADAA	
NC(=O)c1cc(Cl)c(F)cc1F	306902582	QSEZYYARDVDRDL-UHFFFAOYSA-N	191.564	1.717	0	50	ADAA	
C[C@H]1C[C@H](O)CN1c1ccc(F)cn1	307572188	YMIIBJYJKKGHPZ-CBAPKCEASA-N	196.225	1.180	0	50	ADAA	
O[C@H](c1ccccc1)C12CC(CN1)C2	521399774	LSSYNTLYVWMBAY-CKBZRRDASA-N	189.258	1.472	0	50	ADAA	
CCC(C)(C)CCS(N)(=O)=O	584879881	FTJNVHKAJBWNBM-UHFFFAOYSA-N	179.285	1.101	0	50	ADAA	
CO[C@@H]1CC(=O)CC[C@H]1C	725363075	XQDXJSBJLUUCBI-HTRCEHHLSA-N	142.198	1.391	0	50	ADAA	
N[C@@H]1CCC[C@]23OCC[C@@H]2C[C@@H]13	1535645459	ADHIRBIGUQMHRR-RGOKHQFPSA-N	167.252	1.293	0	50	ADAA	
CC(=O)Nc1cccc(C)c1	153024	ALMHSXDYCFOZQD-UHFFFAOYSA-N	149.193	1.953	0	50	ADAA	in-vitro
Oc1ccc2ncccc2c1	331725	OVYWMEWYEJLIER-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
COCc1ccc(C(=O)O)o1	863718	HUUCEXDTXVRYMK-UHFFFAOYSA-N	156.137	1.124	0	50	ADAA	in-vitro
CC(C)=CC(=O)O	967396	YYPNJNDODFVZLE-UHFFFAOYSA-N	100.117	1.037	0	50	ADAA	endogenous,in-man
CCOC(=O)CN(C)c1ccccc1	1674814	OJZDPYZSKWOHKF-UHFFFAOYSA-N	193.246	1.686	0	50	ADAA	
CCCN(C=O)CCC	1687328	XFTIKWYXFSNCQF-UHFFFAOYSA-N	129.203	1.265	0	50	ADAA	in-vitro
Cc1ccnc(C(=O)O)c1	1702288	CMMURVLHXMNTHY-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(C)cc1N	1724371	HSYBVYPGCXPQCA-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	
Cc1ccc(O)c(CO)c1	1760426	ZUVDVLYXIZFDRM-UHFFFAOYSA-N	138.166	1.193	0	50	ADAA	
N[C@H](CCc1ccccc1)CC(=O)O	2385830	CJJYCYZKUNRKFP-SNVBAGLBSA-N	193.246	1.421	0	50	ADAA	in-vitro
CNCc1cccc(C)c1	2563919	WCTNVGNEUDTSOZ-UHFFFAOYSA-N	135.210	1.714	0	50	ADAA	in-vitro
NCc1c(F)cc(F)c(F)c1F	2585571	ZHLFJXUBVIROCT-UHFFFAOYSA-N	179.116	1.702	0	50	ADAA	
Cc1cc(N)n([C@H](C)C2CC2)n1	4487631	WWUFXXHXBBRKJV-SSDOTTSWSA-N	165.240	1.745	0	50	ADAA	in-vitro
O=C1C[C@H]2Cc3ccccc3[C@H]12	4530420	OJTQKVOONVRYHJ-LDYMZIIASA-N	158.200	1.915	0	50	ADAA	
N[C@H](CCc1ccccc1)C(=O)O	8075875	JTTHKOPSMAVJFE-SECBINFHSA-N	179.219	1.031	0	50	ADAA	in-vivo
Cc1c(-c2ccccc2)nn(C)c1N	8548568	BZJUAPFLXLAQDN-UHFFFAOYSA-N	187.246	1.978	0	50	ADAA	in-vitro
CC(C)N1CCC(CC(=O)O)CC1	12382464	AZDHNNPGNMJACJ-UHFFFAOYSA-N	185.267	1.582	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccccc1O	14502870	XTRBBJJVAIWTPL-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c(C(F)(F)F)n1	16678690	UCULFLJNPKTZFE-UHFFFAOYSA-N	178.113	1.097	0	50	ADAA	in-vitro
CCN(CC)C[C@H]1CCCCN1	19366530	WTIYGHQFUHZRDA-SNVBAGLBSA-N	170.300	1.470	0	50	ADAA	in-vitro
COc1ccc2nccn2c1	35564975	HLTPJCOHIDPWTP-UHFFFAOYSA-N	148.165	1.343	0	50	ADAA	in-vitro
O=C(O)c1cc2c(s1)CCOC2	36306288	JTAGXSCOVOJESP-UHFFFAOYSA-N	184.216	1.519	0	50	ADAA	in-vitro
CCc1ccc([C@H]2CNCCN2)cc1	39934041	XXPMLIBLWBCOEI-GFCCVEGCSA-N	190.290	1.483	0	50	ADAA	in-vitro
COC(=O)N1C=CC=C[C@@H]2C[C@@H]21	45070062	YDIQNQNPKCPAJN-SFYZADRCSA-N	165.192	1.527	0	50	ADAA	
COCC1(N)Cc2ccccc2C1	95635360	NDUAWBBPVIUPAH-UHFFFAOYSA-N	177.247	1.129	0	50	ADAA	
CCOc1noc2cc(O)ccc12	116526889	MCPRFQJWGNAFTI-UHFFFAOYSA-N	179.175	1.932	0	50	ADAA	
NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1	168571654	PSNZIBUFOWMWIV-DTWKUNHWSA-N	179.194	1.415	0	50	ADAA	
CN(C)C(=O)[C@H]1C[C@H]2CC[C@H]1C2	225232459	AURMFKZSAPFROT-CIUDSAMLSA-N	167.252	1.511	0	50	ADAA	
O=C(Nc1ccccn1)[C@@H]1CC1(F)F	335135917	WNKMSXUNCRRNSP-LURJTMIESA-N	198.172	1.675	0	50	ADAA	
C[C@@]1(F)CCCN(Cc2ncc[nH]2)C1	335358819	FLTGOHQHMMLKHI-SNVBAGLBSA-N	197.257	1.734	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@@H]2CNCC[C@@H]2C1	1772716187	WVMUWZVCIPXQEG-OPRDCNLKSA-N	197.278	1.487	0	50	ADAA	
Cc1cc(N)nc2cc(O)ccc12	1772716983	KMOLZDOOBHYTHW-UHFFFAOYSA-N	174.203	1.831	0	50	ADAA	
O=C1C[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1	1775956226	DBTUAUXFWKUZEM-FNCVBFRFSA-N	152.193	1.143	0	50	ADAA	
Cc1cccc(N)c1N	153100	AXNUJYHFQHQZBE-UHFFFAOYSA-N	122.171	1.159	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]c(C)c(C=O)c1C	158975	CLJUICOFPKFFGJ-UHFFFAOYSA-N	195.218	1.621	0	50	ADAA	in-vitro
O=C(O)[C@H]1COc2ccccc2C1	159041	UGAGZMGJJFSKQM-MRVPVSSYSA-N	178.187	1.322	0	50	ADAA	biogenic,in-vitro
Cc1sc2ncnc(N)c2c1C	172369	DJXOGZDFPCBFPP-UHFFFAOYSA-N	179.248	1.890	0	50	ADAA	in-vitro
Cc1cc(O)c(C)cc1N	388170	JSWVCUXQICMATE-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	in-vitro
NCc1ccc(F)cc1Cl	406432	CBKWAXKMZUULLO-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
CCSc1nc(N)c2nc[nH]c2n1	1579624	OYUJKXQJBKRXFI-UHFFFAOYSA-N	195.251	1.047	0	50	ADAA	
CCCCC[C@@H](C)N	1587831	VSRBKQFNFZQRBM-SSDOTTSWSA-N	115.220	1.914	0	50	ADAA	in-man
CCOC(=O)N(Cl)Cl	1748985	PCGGNOFZZFFFLU-UHFFFAOYSA-N	157.984	1.753	0	50	ADAA	in-vitro
CCC(=O)c1nccs1	2020149	TYRAENAWSLPSLW-UHFFFAOYSA-N	141.195	1.736	0	50	ADAA	endogenous,in-man
CCC/C=C/COC(C)=O	2036101	HRHOWZHRCRZVCU-AATRIKPKSA-N	142.198	1.906	0	50	ADAA	endogenous,in-man
O=C(O)c1ncccc1C(F)(F)F	12336826	DMWLBOPLZYJGPT-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
CCOC(=O)CCCn1cccn1	12395978	FGGKUMKJPXBPNS-UHFFFAOYSA-N	182.223	1.226	0	50	ADAA	in-vitro
c1cc2ccoc2cn1	15444681	ZYXBIOIYWUIXSM-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
Cc1cccnc1[C@H](C)N	19092609	PWLIYNAODUMYSS-ZETCQYMHSA-N	136.198	1.410	0	50	ADAA	in-vitro
C[C@H]1NCCc2ccccc21	19624605	QPILYVQSKNWRDD-MRVPVSSYSA-N	147.221	1.893	0	50	ADAA	biogenic,in-vitro
CSc1ccnc(SC)n1	32210860	KXUITROLMFEFNV-UHFFFAOYSA-N	172.278	1.920	0	50	ADAA	in-vitro
CC[C@H](C)NCCNC1CC1	39712261	JOSKEAMXOFDCMN-QMMMGPOBSA-N	156.273	1.127	0	50	ADAA	
N[C@H]1CCc2c(F)ccc(F)c21	42405113	MREJFNFNYNZXOJ-QMMMGPOBSA-N	169.174	1.911	0	50	ADAA	
CCC(=O)c1ncccc1C	43616260	DBAMXXXFQSQXMV-UHFFFAOYSA-N	149.193	1.983	0	50	ADAA	in-vitro
Brc1ncnn2cccc12	44136793	YQVMCGYJLCKMEN-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	
NCC12CCC(CO)(CC1)CC2	200369408	CTYZLJOKCWVRGE-UHFFFAOYSA-N	169.268	1.278	0	50	ADAA	
COC(=O)[C@]1(C)O[C@]12CCCC[C@H]2C	252218855	YMSZXGHASBDVRT-MIMYLULJSA-N	198.262	1.897	0	50	ADAA	
CC(=O)c1[nH]c(C)c(C(=O)O)c1C	179378	ZGJJSECHXQTROG-UHFFFAOYSA-N	181.191	1.532	0	50	ADAA	in-vitro
Cc1ccc(C[C@H](N)C(=O)O)c(C)c1	1584116	ZEWXVRJSLTXWON-JTQLQIEISA-N	193.246	1.258	0	50	ADAA	
CC[C@@H]1NCCCS1	2036365	XFIWUWZNARIGCG-ZCFIWIBFSA-N	131.244	1.449	0	50	ADAA	
O=C1C(=O)N(Cl)c2ccccc21	2584513	ZGPFGHSOYPBCGI-UHFFFAOYSA-N	181.578	1.370	0	50	ADAA	
Cc1ccc(C)c(P(=O)(O)O)c1	3091232	GJTJNLGUQDZCOA-UHFFFAOYSA-N	186.147	1.106	0	50	ADAA	
O=Cc1cc(C=O)cc(C=O)c1	3121795	AEKQNAANFVOBCU-UHFFFAOYSA-N	162.144	1.124	0	50	ADAA	in-vitro
CC1(C)CC(=O)C2(N=N2)C(=O)C1	4569241	VTDMCPMZZSOYQI-UHFFFAOYSA-N	166.180	1.107	0	50	ADAA	
CC[C@H](O)C(F)(F)F	8698395	IBWNUWSYEJOUAH-VKHMYHEASA-N	128.093	1.320	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1Cc2ccccc2N1	12359511	KISPUTPAKVZNBI-JTQLQIEISA-N	191.230	1.586	0	50	ADAA	in-vitro
C1CC(COCC2CC2)CCN1	12404467	RJVMOZPONNHQHQ-UHFFFAOYSA-N	169.268	1.413	0	50	ADAA	in-vitro
Brc1cnc2nc[nH]c2c1	13635304	XPHWCAKVRKUXLK-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Cc1cc2nc(N)[nH]c2cc1C	17025187	YPFQISHSXCFZMU-UHFFFAOYSA-N	161.208	1.762	0	50	ADAA	in-vitro
OCc1cccc2[nH]ncc12	30677773	LOOWJTAKSUNLSR-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	
c1c2c(cc3c1OCC3)OCC2	34588895	YQBBCPKSALSCAP-UHFFFAOYSA-N	162.188	1.556	0	50	ADAA	in-vitro
NC(=O)C[C@H]1C[C@@H]2CC[C@H]1C2	34863256	ISSWXMLAKJICEO-GJMOJQLCSA-N	153.225	1.298	0	50	ADAA	
NC(=O)/C=C/c1ccc(F)c(Cl)c1	37387400	AHLRJSRVBRGHLF-DUXPYHPUSA-N	199.612	1.978	0	50	ADAA	
CNc1cc(Cl)ccc1N	38886075	BTKCZOYKZRSPOQ-UHFFFAOYSA-N	156.616	1.964	0	50	ADAA	in-vitro
OCc1ccc(O)cc1F	75844586	IXBHZARBEOBOTB-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	
NCCC1(C(F)(F)F)CC1	82407496	PNHPXCYHILVRKV-UHFFFAOYSA-N	153.147	1.678	0	50	ADAA	in-vitro
C/C=C\Br	85479906	NNQDMQVWOWCVEM-IHWYPQMZSA-N	120.977	1.915	0	50	ADAA	
CCC(=O)C(C)(C)C(=O)OC	86502105	OGLKSERFOPMWLR-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	in-vitro
CC(=O)O[C@H]1CCC=C1O	101174957	SHJQJHMTTPISFD-ZETCQYMHSA-N	142.154	1.154	0	50	ADAA	
C=Cc1ncc(Br)cn1	116482477	LZGICTBSBIWVFA-UHFFFAOYSA-N	185.024	1.882	0	50	ADAA	in-vitro
CC[C@H](C)C(=O)CC(=O)OC	137988731	XAXXMCKRKUYHNJ-LURJTMIESA-N	158.197	1.165	0	50	ADAA	
Cc1cc2[nH]nnc2cc1F	143591419	JBWHXCOYZFFRRG-UHFFFAOYSA-N	151.144	1.405	0	50	ADAA	
CNc1nc(C(C)=O)c(C)s1	146155850	CTOCVZBHADSWRA-UHFFFAOYSA-N	170.237	1.696	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@@H](C(=O)O)C1	221313627	MWJPBFXDEUIWAA-RQJHMYQMSA-N	186.207	1.050	0	50	ADAA	
C[C@@H]1CN[C@H](C2CCCCC2)[C@H](N)C1	757213236	PKMPQTSWWDGCCP-MVWJERBFSA-N	196.338	1.892	0	50	ADAA	
NCC1(c2ccnc(O)c2)CCC1	2325871769	YQZNVPJURNPAJJ-UHFFFAOYSA-N	178.235	1.168	0	50	ADAA	
CCOc1ccsc1C(=O)OC	82777	JAGLXKOXARHKBR-UHFFFAOYSA-N	186.232	1.933	0	50	ADAA	in-vitro
COc1ccc2nonc2c1	161239	VQKJLIJNBRMZJE-UHFFFAOYSA-N	150.137	1.231	0	50	ADAA	in-vitro
C[C@@H]1COc2ccccc2N1	168633	BSDVKBWLRCKPFB-SSDOTTSWSA-N	149.193	1.879	0	50	ADAA	in-vitro
CCc1c2ccc(C)n2c(C)c[n+]1C	270652	FDLSBKNSXLSBPU-UHFFFAOYSA-N	189.282	1.943	0	50	ADAA	
C[C@@H](O)COCc1ccco1	406017	YVAQESYVWRGTLJ-SSDOTTSWSA-N	156.181	1.177	0	50	ADAA	
CC/C=C(\C)CO	2039394	KIKXGIRAIYTCRB-GQCTYLIASA-N	100.161	1.335	0	50	ADAA	
CC[C@H](C)C[C@H](C)O	2168954	KZUBXUKRWLMPIO-BQBZGAKWSA-N	116.204	1.803	0	50	ADAA	
Nc1ccc([C@H]2CCCNC2)cc1	2553949	COUOFYDJUDASPJ-JTQLQIEISA-N	176.263	1.736	0	50	ADAA	in-vitro
OCc1csc(-c2cccnc2)n1	4271715	FDSDADPVFPJLAN-UHFFFAOYSA-N	192.243	1.697	0	50	ADAA	
CCCCNC(C)C	4792586	OKRJGUKZYSEUOY-UHFFFAOYSA-N	115.220	1.785	0	50	ADAA	in-vitro
C[C@H]1CCc2n[nH]c(C(=O)O)c2C1	4992754	TYDZWBIBMZLMSH-YFKPBYRVSA-N	180.207	1.233	0	50	ADAA	in-vitro
O=NN1CCC[C@H]1c1cccnc1	5420992	XKABJYQDMJTNGQ-VIFPVBQESA-N	177.207	1.900	0	50	ADAA	biogenic,in-man
C[C@H]1CCCC[C@H]1C(=O)NCC(=O)O	13609482	ZZWQSFOCJWXTNU-JGVFFNPUSA-N	199.250	1.014	0	50	ADAA	
NC(=O)c1ccc2[nH]ccc2c1	13816304	GQMYQEAXTITUAE-UHFFFAOYSA-N	160.176	1.267	0	50	ADAA	in-vitro
c1ncc(CNC2CC2)s1	19090672	UFKTVLAFAKBFST-UHFFFAOYSA-N	154.238	1.395	0	50	ADAA	in-vitro
C1CC[C@H]2NC[C@@H]2C1	20596524	OQDPEXFDRKDVPE-NKWVEPMBSA-N	111.188	1.148	0	50	ADAA	
Nn1c(S)nnc1-c1ccsc1	26516726	XITYWJCEOCCZAD-UHFFFAOYSA-N	198.276	1.009	0	50	ADAA	
C1CSCC2(CSCCO2)O1	32138010	AWILEVAQJGDCFN-UHFFFAOYSA-N	192.305	1.210	0	50	ADAA	
O=C(O)c1cc2ccncc2o1	34157522	WMPIDXCJMDIDQY-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	
Cc1cccc2c1OCCC2=O	34974437	YRHXFIRIHICKTC-UHFFFAOYSA-N	162.188	1.960	0	50	ADAA	in-vitro
COc1ccc(C=O)c(C)n1	36458632	HYKSLKBORRBHEN-UHFFFAOYSA-N	151.165	1.211	0	50	ADAA	in-vitro
Clc1cccc([C@@H]2CNCCN2)c1	38531752	XRVXSYWJPAAOBC-JTQLQIEISA-N	196.681	1.574	0	50	ADAA	
COc1ccc(CN(C)CCO)cc1	38916733	WZEZFODKNYQNDO-UHFFFAOYSA-N	195.262	1.119	0	50	ADAA	
CCOC(=O)CCn1cccc1	41680343	QMYHDYHUWBUOBZ-UHFFFAOYSA-N	167.208	1.441	0	50	ADAA	
COc1ccccc1C1CNC1	44135318	OAIHBZYRTMWIAZ-UHFFFAOYSA-N	163.220	1.382	0	50	ADAA	
COC(=O)N1C=CC=C[C@H]2C[C@@H]21	45070060	YDIQNQNPKCPAJN-YUMQZZPRSA-N	165.192	1.527	0	50	ADAA	
O=C1OC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	104131144	DGTBPTXOXUGLAH-RULNZFCNSA-N	152.193	1.206	0	50	ADAA	
COc1cc2[nH]nc(Cl)c2cc1N	113651528	FIGABNZMCORYCP-UHFFFAOYSA-N	197.625	1.807	0	50	ADAA	
CS(=O)(=O)c1cccc2[nH]ccc12	204789877	RUTDTHKQVJRDQO-UHFFFAOYSA-N	195.243	1.571	0	50	ADAA	
CC1(C)NCC[C@@H]1N1CCCCC1	205361653	OKAZFAKOCAOQDV-JTQLQIEISA-N	182.311	1.613	0	50	ADAA	
CC(C)(N)CC1CCC1	211646845	UFAKAHPPPOTGTN-UHFFFAOYSA-N	127.231	1.914	0	50	ADAA	
CCC(CC)(CC(=O)O)NC(C)=O	388771758	HCAUAQFEKNQNIU-UHFFFAOYSA-N	187.239	1.156	0	50	ADAA	
O=C(O)CCNC[C@@]12CCCC[C@H]1C2	693610239	PITIQGFNPSVZHE-ONGXEEELSA-N	197.278	1.631	0	50	ADAA	
Cc1cc(C2CC2)ncc1C(=O)O	950756204	XJCBKBRXNFHFJZ-UHFFFAOYSA-N	177.203	1.966	0	50	ADAA	
COC(=O)[C@@H]1CC[C@H](C(C)(C)C)CN1	1772718159	VPLZMFILIRPPSV-IUCAKERBSA-N	199.294	1.574	0	50	ADAA	
Cc1cc(C(F)(F)F)cc(NN)n1	159611	MBJJCIYNRRPIGV-UHFFFAOYSA-N	191.156	1.694	0	50	ADAA	in-vitro
COC(=O)c1cccc(C(=O)O)c1	404191	WMZNGTSLFSJHMZ-UHFFFAOYSA-N	180.159	1.171	0	50	ADAA	
Cc1cc(C(=O)NC2CCCC2)no1	426246	BUPJIYLNCFHXPH-UHFFFAOYSA-N	194.234	1.655	0	50	ADAA	
Cn1c(S)nnc1-c1cccnc1	508159	FTWADHGHCZRHFC-UHFFFAOYSA-N	192.247	1.166	0	50	ADAA	in-vitro
C1CC2CCC1CN2	2040895	KPUSZZFAYGWAHZ-UHFFFAOYSA-N	111.188	1.148	0	50	ADAA	in-vitro
CCC[C@@H](C)OC(=O)CC(C)=O	2522816	WWEDSTVSBCEXAD-MRVPVSSYSA-N	172.224	1.697	0	50	ADAA	
Cc1nn(C)c(C)c1CCC(=O)O	2538725	NZVSMLAWSLCRFN-UHFFFAOYSA-N	182.223	1.054	0	50	ADAA	in-vitro
Cc1cccc(-c2nc(CN)no2)c1	8729365	ZYZKTXYWUAPIJD-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	in-vitro
CC(=O)Nc1cc(C)ccc1N	9879501	CDOUPQQJGFCACL-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	
NC1CCN(Cc2ccco2)CC1	15423802	HLOJZOPKEIBEMP-UHFFFAOYSA-N	180.251	1.203	0	50	ADAA	
COc1ccc(O)cc1F	19616308	ORECFXMTZQZHSP-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	
C[C@H]1CCC[C@@H](N2CCNCC2)C1	21953543	WZVDAEOTVAOPNR-WDEREUQCSA-N	182.311	1.470	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c2cnccc12	39223132	UZICFJZCPFIGIJ-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CN(C)CCCC(C)(C)O	39244034	JAQNKHZRFYKAPJ-UHFFFAOYSA-N	145.246	1.099	0	50	ADAA	
Nc1ncc(-c2ccncc2)s1	40231657	UQQWEGWMBDAOET-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	
CC(C)(C)[C@@H](N)C(F)(F)F	71790398	SWDHBAMNSWXENT-SCSAIBSYSA-N	155.163	1.922	0	50	ADAA	in-vitro
Cc1nc2c(s1)CC[C@H]2C(=O)O	82394128	LXTQNZVLBRIKML-RXMQYKEDSA-N	183.232	1.566	0	50	ADAA	in-vitro
COC(=O)c1ncnc2ccsc12	95742757	KJQJFAKBXWTHLA-UHFFFAOYSA-N	194.215	1.478	0	50	ADAA	
CNC(C)(C)[C@@H](O)c1cccs1	96027900	BAHAKPMEHUHYBG-QMMMGPOBSA-N	185.292	1.780	0	50	ADAA	
CC1(C)NC(=O)[C@@]2(C)C[C@]12C	101043689	KLLCTGRQBPVHLQ-RKDXNWHRSA-N	153.225	1.311	0	50	ADAA	
O=C1OC(O)=C[C@H]1Cc1ccccc1	101684503	YHCJIHRKFSPTOF-SECBINFHSA-N	190.198	1.802	0	50	ADAA	
Cn1nnc2ccc(Cl)nc21	141713448	VWCSZGPCMBQXBF-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	
Nc1ccn(-c2ncc(F)cc2F)n1	157638233	UUQJDVNHMQKNDC-UHFFFAOYSA-N	196.160	1.128	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H](OC)C1(C)C	234767442	MZSAEAZHYZHFQN-SFYZADRCSA-N	183.251	1.102	0	50	ADAA	
C[C@@H]1C(=O)[C@H]2CC[C@H]1CC2=O	257358930	XJELORVGWUFTRT-ACZMJKKPSA-N	152.193	1.191	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@@H](CC)C1	952884662	JOFOVHLEMYDPGN-IUCAKERBSA-N	183.251	1.246	0	50	ADAA	
CC(C)(C)[C@]1(CN)CCCO1	1535345491	HPKNTDCRBSNGEA-SECBINFHSA-N	157.257	1.540	0	50	ADAA	
CC(=O)Nc1ccccc1F	126905	AUZPZBPZWHEIDY-UHFFFAOYSA-N	153.156	1.784	0	50	ADAA	in-vitro
COC(=O)c1ccccc1	156868	QPJVMBTYPHYUOC-UHFFFAOYSA-N	136.150	1.473	0	50	ADAA	endogenous,in-man
NCc1cc(-c2ccccc2)no1	169750	AQZLTCXQTOKUAA-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	in-vitro
COC(=O)c1cc(OC)ccc1O	403099	DFNBGZODMHWKKK-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	in-vitro
Nc1cnnc(Cl)c1Cl	967451	IECXBOCRHHKNKS-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
C=CNC(=O)OC(C)(C)C	1698538	SJDWKAHMQWSMPV-UHFFFAOYSA-N	143.186	1.655	0	50	ADAA	
CCCCOc1ccccc1C(N)=O	2001174	VPTQXJGFCHOGAN-UHFFFAOYSA-N	193.246	1.964	0	50	ADAA	
CN[C@@H](C)Cc1ccc(OC)cc1	2383161	UGFMBZYKVQSQFX-VIFPVBQESA-N	179.263	1.846	0	50	ADAA	in-vitro
OCCCCOCc1ccccc1	2530756	TYROJDFHUXSBHC-UHFFFAOYSA-N	180.247	1.976	0	50	ADAA	in-vitro
Nc1ccc2c(c1)COC2	2559710	GKULNTLNUHOMGD-UHFFFAOYSA-N	135.166	1.299	0	50	ADAA	in-vitro
c1ccc(C[C@@H]2CCCCN2)nc1	3734802	QBMFPMWNMHUVNH-NSHDSACASA-N	176.263	1.766	0	50	ADAA	
CNC(=O)Nc1ncccc1C	9875588	SCOHKAYIHKSJHW-UHFFFAOYSA-N	165.196	1.141	0	50	ADAA	
O=C(Nc1ccon1)c1ccccc1	13745706	WRWNOAXKVPQYBV-UHFFFAOYSA-N	188.186	1.927	0	50	ADAA	
NCc1cc(-c2ccc(F)cc2)no1	20440801	YUGXVCNCLFEENW-UHFFFAOYSA-N	192.193	1.939	0	50	ADAA	in-vitro
CC/C(C)=C/CC(=O)O	34246095	VKWJULLMBKNPEC-GQCTYLIASA-N	128.171	1.817	0	50	ADAA	in-vitro
Cc1ccc(-c2cnnc(S)n2)o1	34926758	UYPCCAIIANXIQH-UHFFFAOYSA-N	193.231	1.729	0	50	ADAA	
Fc1cccc([C@H]2CNCCO2)c1	37405061	OLENKPLLMGPQSX-SNVBAGLBSA-N	181.210	1.487	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCN1CC	38804074	CUDOPASYFARLIF-MRVPVSSYSA-N	171.240	1.034	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CC[C@@H]2C(=O)O	72233089	WMARYWZKHJKINC-VIFPVBQESA-N	177.203	1.383	0	50	ADAA	
O=C(O)c1cnc2cc(F)ccn12	89202097	DEZSHNQMIWONQE-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	
CCOc1c(O)cccc1F	91364297	CKUCAJXBWZNSLS-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	
CCOc1nccc(C)c1C(=O)O	98095612	AKQURFZWBOUBBN-UHFFFAOYSA-N	181.191	1.487	0	50	ADAA	in-vitro
C[C@@H](CO)N(C)c1ncccc1F	159000310	FOQPKOCSXTYZBW-ZETCQYMHSA-N	184.214	1.038	0	50	ADAA	
CC(C)[C@@H]1OC(=O)CC[C@@H]1C	196207789	RORYOGLYWSZODQ-CBAPKCEASA-N	156.225	1.984	0	50	ADAA	
Cc1cc(O)c(N)c(Cl)c1	213760479	AVPOGELHZMZLML-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	
Cc1cc2nc(N)oc2cc1F	228902725	UCUIQGKAFVVCSF-UHFFFAOYSA-N	166.155	1.858	0	50	ADAA	
OCc1c(C(F)(F)F)ccnc1O	238712084	JDWFKXCRQZOQOP-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
O=C1O[C@H]2C=C[C@@H]3[C@@H]4C=C[C@H]2[C@H]1[C@@H]34	247799564	FEHBYJSAIZZLHM-DLXYEPTOSA-N	174.199	1.146	0	50	ADAA	
FC1(F)C[C@@H]1C1CCNCC1	409431256	IRVNQJLBRLCVKY-SSDOTTSWSA-N	161.195	1.641	0	50	ADAA	
CSC1CC(=O)C1	536953020	GOFXGJOFKPLZAF-UHFFFAOYSA-N	116.185	1.081	0	50	ADAA	in-vitro
CCC[C@@H](N)[C@@]1(O)CCOC1(C)C	958528440	SDPWBAZMIYQAGO-SCZZXKLOSA-N	187.283	1.044	0	50	ADAA	
NNc1ccc(Br)cc1	88596	NRESDXFFSNBDGP-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
COC(=O)Nc1cccnc1	406333	BJZCVSWNTPRACJ-UHFFFAOYSA-N	152.153	1.260	0	50	ADAA	
NNc1ccc(C(F)(F)F)cn1	1390093	PDRJYGJBOYHPJC-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
Cc1ccc(C=O)[nH]1	1574403	LFWLUDLUCDRDAF-UHFFFAOYSA-N	109.128	1.136	0	50	ADAA	in-vitro
COc1ccc(COC(C)=O)cc1	1677778	HFNGYHHRRMSKEU-UHFFFAOYSA-N	180.203	1.758	0	50	ADAA	endogenous,in-man
O=Cc1ccc(Cl)o1	2584625	DGAUAVDWXYXXGQ-UHFFFAOYSA-N	130.530	1.746	0	50	ADAA	in-vitro
COCCCN[C@@H]1CC[C@H](C)C1	2897644	SVNNXHGXKCUURQ-VHSXEESVSA-N	171.284	1.801	0	50	ADAA	
Cc1ccc2[nH]c(CCCN)nc2c1	4385482	VODKOVJAIAVEJZ-UHFFFAOYSA-N	189.262	1.763	0	50	ADAA	in-vitro
OCC[n+]1cccc2ccccc21	4825352	RBLABOQYMJOPQE-UHFFFAOYSA-N	174.223	1.120	0	50	ADAA	
O=Cc1sc(C=O)c2c1OCCO2	5480434	OYWUVHMKKSZDJH-UHFFFAOYSA-N	198.199	1.144	0	50	ADAA	in-vitro
CCOC(=O)CN1CCC[C@@H](C)C1	14193750	SKYKHZRXTOJHTQ-SECBINFHSA-N	185.267	1.281	0	50	ADAA	
CN1CCN(CC2CCCCC2)CC1	22925191	BXISZXBOFCYZMT-UHFFFAOYSA-N	196.338	1.814	0	50	ADAA	
C[C@H]1CN(Cc2ccc[nH]2)C[C@H](C)O1	23282142	LTIWNBFJWLFXPY-UWVGGRQHSA-N	194.278	1.624	0	50	ADAA	
Cc1nc(-c2ccncc2)n[nH]1	26272432	LLLBQENISPVKJN-UHFFFAOYSA-N	160.180	1.175	0	50	ADAA	
C[C@@H]1CC[C@@H](O)C[C@H]1C	36145267	ZBAXJUPCYVIBSP-BWZBUEFSSA-N	128.215	1.803	0	50	ADAA	in-vitro
C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N	104146195	KMDRRACZYZVIAV-DKXJUACHSA-N	125.215	1.380	0	50	ADAA	
CNCCCCNC[C@H]1C[C@H]1C	167565342	QRVYPWDPWFXDQE-NXEZZACHSA-N	170.300	1.232	0	50	ADAA	
O=c1[nH]ncc2ccc(F)cc12	238623177	QDIFSAJTLJORDC-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	
CN1CCC[C@@H]([C@H]2CCCN2)C1	239297256	DUVQFTFUAMXIGS-NXEZZACHSA-N	168.284	1.080	0	50	ADAA	in-vitro
Nc1ccc(F)nc1Cl	263623751	KKNQAVCUIGRBSO-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	
O=Cc1cccc(F)c1S	669372627	UPXQNANSYZKFOE-UHFFFAOYSA-N	156.181	1.927	0	50	ADAA	
CC(C)[C@H]1C[C@@]2(O)O[C@@]1(O)C[C@@H]2C	820729013	VKIWUMMASSJITR-JLIMGVALSA-N	186.251	1.096	0	50	ADAA	
CC1(C)Cc2cccc(N)c2C(=O)N1	1772718259	AEVHRNCFYGJKDE-UHFFFAOYSA-N	190.246	1.333	0	50	ADAA	
O=Cc1ccc(N2CCOCC2)cc1	31321	FOAQOAXQMISINY-UHFFFAOYSA-N	191.230	1.336	0	50	ADAA	in-vitro
NCc1ccc(C(F)(F)F)nc1	154410	XPXVAYGVYBQKDE-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]1c1ccccc1	155876	AHDDRJBFJBDEPW-IUCAKERBSA-N	162.188	1.875	0	50	ADAA	in-vitro
COc1ccc(N)cc1Cl	162405	XQVCBOLNTSUFGD-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
Nc1cnc(-c2ccccc2)nc1	284082	YUPYDSQWLFBBJJ-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
Cn1c(Br)cccc1=O	330891	PUHNNXVBAOPJPW-UHFFFAOYSA-N	188.024	1.148	0	50	ADAA	in-vitro
OC[C@@H](O)c1ccc2ccccc2c1	403246	QFNOPZNUHSDHKZ-GFCCVEGCSA-N	188.226	1.866	0	50	ADAA	
O=C1CCc2ccccc21	897152	QNXSIUBBGPHDDE-UHFFFAOYSA-N	132.162	1.816	0	50	ADAA	biogenic,in-man
C[C@@H]1CCC[C@@H](C)C1O	1587613	MOISVRZIQDQVPF-RNFRBKRXSA-N	128.215	1.803	0	50	ADAA	in-vitro
NCc1cccc2[nH]ccc12	1719406	FFBWKPKOXRMLNP-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	in-vitro
CC(=O)OCC=C(C)C	2039792	XXIKYCPRDXIMQM-UHFFFAOYSA-N	128.171	1.516	0	50	ADAA	endogenous,in-man
CCCCOCCCN	2165182	LPUBRQWGZPPVBS-UHFFFAOYSA-N	131.219	1.152	0	50	ADAA	in-vitro
Cc1cc(F)c(N)cc1O	2540120	HEAQOCBITATQEW-UHFFFAOYSA-N	141.145	1.422	0	50	ADAA	
C[C@H]1CC(=O)c2sc(N)nc2C1	4240509	FEDDTBSIZZDZOO-SCSAIBSYSA-N	182.248	1.490	0	50	ADAA	
Cc1ccoc1C=O	6072005	DSMRYCOTKWYTRF-UHFFFAOYSA-N	110.112	1.401	0	50	ADAA	in-vitro
O=c1ccc2cccc(O)c2o1	6094529	DPTUTXWBBUARQB-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	in-vitro
Nc1ccncc1C(F)(F)F	19735127	DYAGVPKVELUYPJ-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
C[C@@H]1CN[C@H](c2ccccc2)CN1	38545442	GBEIREVJIUGSDR-KOLCDFICSA-N	176.263	1.309	0	50	ADAA	
NC(=O)c1n[nH]c2cccc(Cl)c12	95704962	NQZPNSYHYQCHAS-UHFFFAOYSA-N	195.609	1.315	0	50	ADAA	
COCC1(CO)CCCCC1	157447698	FAABVQIBIYGNJV-UHFFFAOYSA-N	158.241	1.576	0	50	ADAA	
Nc1ccc(C(F)(F)F)nc1F	196314915	YJYRAMDDFFLVDP-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
N[C@@H]1C[C@H]2C=C[C@H]1CC2	257793270	SHTMBSFKOKRCSH-BIIVOSGPSA-N	123.199	1.300	0	50	ADAA	
C1CCN([C@@H]2CC[C@@H]3CNC[C@H]32)C1	307021207	GCFVJUMYTDWRHI-GMTAPVOTSA-N	180.295	1.080	0	50	ADAA	
CN=c1scc(-c2ccco2)n1C	308273128	TZHSFVYGBVIHPX-UHFFFAOYSA-N	194.259	1.877	0	50	ADAA	
C[C@H]1C[C@](C)(C(=O)O)C[C@@H](C)O1	536954020	MLTWTOUYUILTPZ-SRSLHRDFSA-N	172.224	1.665	0	50	ADAA	
C=CC(=O)NC(C)(C)C1CCOCC1	952884718	KQIKBDKEIWRJJH-UHFFFAOYSA-N	197.278	1.494	0	50	ADAA	
Nc1ccnn1[C@@H]1CC1(F)F	1772715723	APMJQHHFNRYPJQ-SCSAIBSYSA-N	159.139	1.045	0	50	ADAA	
CC(C)(C)c1ncc(C(=O)O)cn1	343682	YWTKTHQJHQUTGW-UHFFFAOYSA-N	180.207	1.472	0	50	ADAA	in-vitro
Nc1ncnc(NC2CCCCC2)n1	393826	LGEWDCMCTODBHO-UHFFFAOYSA-N	193.254	1.198	0	50	ADAA	in-vitro
COC(=O)c1cccc(OC)c1O	396157	BWRCJLJJIXYLNV-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	in-vitro
CC[C@@H]1CC[C@H](C)NC1	1693289	XOFNHZHCGBPVGJ-JGVFFNPUSA-N	127.231	1.785	0	50	ADAA	
CC(=O)[C@@](C)(O)c1ccccc1	2048320	IBWFPYRVHYLXEU-SNVBAGLBSA-N	164.204	1.483	0	50	ADAA	
COc1cc(N)ccc1Cl	2567837	LNKBDFVSILQKSI-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
Cc1ccnc(Cl)c1N	2568142	UOBCYTOUXLAABU-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CCCC[C@@H](N)CCC(=O)O	2896157	BHHSNENRHJXQQX-SSDOTTSWSA-N	159.229	1.369	0	50	ADAA	
C[C@@H]1CC[C@H](O)[C@H](C)C1	4786883	CKPQAKDCQGMTSO-PRJMDXOYSA-N	128.215	1.803	0	50	ADAA	in-vitro
Nc1ccc(-c2n[nH]c(=S)o2)cc1	5687863	FIGMOSDEYMCQLX-UHFFFAOYSA-N	193.231	1.981	0	50	ADAA	in-vitro
CC(=O)c1cccnc1F	8698255	KEEHTCBOJCVCNO-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
CCn1nc(C)cc1C	8733277	WBTANXHOAUWNIK-UHFFFAOYSA-N	124.187	1.520	0	50	ADAA	
CNc1cccc(OC)n1	19230176	GXHQLRBOZRJHPZ-UHFFFAOYSA-N	138.170	1.132	0	50	ADAA	
O=C(O)c1cc(C(F)F)n[nH]1	39058267	SVBYGDXOBUZSTN-UHFFFAOYSA-N	162.095	1.046	0	50	ADAA	
O=C(O)c1cccn2cncc12	39081630	ZGKISOIXEAIYMJ-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
C[C@@H]1CCCCN1C[C@@H]1CCCN1	39141020	PTXZNJRXJUNLBS-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	in-vitro
O=C(O)C(=O)c1cccc(Cl)c1	39191295	AFHZHGQGROJXQB-UHFFFAOYSA-N	184.578	1.607	0	50	ADAA	
C[C@@]12CCC[C@@H](O)[C@@H]1C2	43761701	IYHFQMCKRKRGHN-RNJXMRFFSA-N	126.199	1.557	0	50	ADAA	
CC(C)C1=NCCO1	44082665	FVEZUCIZWRDMSJ-UHFFFAOYSA-N	113.160	1.071	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCCN1C(C)C	50048304	YTIFBQSBPGXFTA-QMMMGPOBSA-N	171.240	1.032	0	50	ADAA	
CCCc1nc([C@H]2CCCNC2)no1	62256958	MVBZPHXXWRQBLY-QMMMGPOBSA-N	195.266	1.489	0	50	ADAA	
O=C(c1ccccc1)[C@@H]1CCNC1	66054919	YLBMMUDQGTXXKP-SNVBAGLBSA-N	175.231	1.479	0	50	ADAA	
CCC(CC)(CN)OC	83401406	AZAKCDQDYLRURP-UHFFFAOYSA-N	131.219	1.150	0	50	ADAA	in-vitro
O[C@@H]1Cc2ccc(F)cc2C1	143845708	OTJQIDXHQLVRFJ-SECBINFHSA-N	152.168	1.285	0	50	ADAA	
O[C@@H]1C[C@@]23CCCC[C@@]24C[C@H]1O[C@@H]4C3	248069127	XLYVOHFFYUQWDE-OOCWMUITSA-N	194.274	1.859	0	50	ADAA	
CCO[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	248382044	VTEAFGTZEXYUBS-WSPNWCDISA-N	162.232	1.533	0	50	ADAA	
C1C[C@H]2C3C4[C@H]5N=N[C@@H]4[C@H]2[C@H]5[C@@H]13	253588479	FDOOZOHKNUKHKV-RGTFOUDMSA-N	160.220	1.721	0	50	ADAA	
Cn1ncc(C2CCC2)c1C(=O)O	257816963	BWHBURIQMNDWSY-UHFFFAOYSA-N	180.207	1.386	0	50	ADAA	
CN(CC=C(Cl)Cl)CCCO	403693439	ZQPYGYQATUJKTD-UHFFFAOYSA-N	198.093	1.620	0	50	ADAA	
NC[C@@]1(C(=O)O)CC2CCC1CC2	669383645	WMMJBRAJSIKUPF-KTOWXAHTSA-N	183.251	1.226	0	50	ADAA	
C[C@@H]1CCC[C@@H](OCC(=O)O)[C@@H]1C	958528597	RBMZAZLKCZDWET-IWSPIJDZSA-N	186.251	1.912	0	50	ADAA	
C=CC(=O)N[C@@H](c1ncon1)C(C)C	1335288151	WKZHXJKDJXHZBJ-MRVPVSSYSA-N	195.222	1.069	0	50	ADAA	
N[C@@]1(C(=O)O)CCCC2(CCC2)C1	1775955573	HRIACWKJNGVDGQ-JTQLQIEISA-N	183.251	1.513	0	50	ADAA	
Cc1cc(C2CC2)cnc1C(=O)O	1875343257	VRVXWZXVUJXQAW-UHFFFAOYSA-N	177.203	1.966	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@H](CSC)C1	1875377717	LTEVPKUYNQTBDW-OCAPTIKFSA-N	185.292	1.430	0	50	ADAA	
Cc1cn2ccccc2n1	151684	BZACBBRLMWHCNM-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
Cc1cc(C)[n+]2c(C)ccn2c1	368427	HADJXIQRCZCOCZ-UHFFFAOYSA-N	161.228	1.450	0	50	ADAA	
Cc1ccccc1C(=N)N	1439402	GLPDBPGNFRRABU-UHFFFAOYSA-N	134.182	1.279	0	50	ADAA	in-vitro
COP(C)(=O)OC	1691062	VONWDASPFIQPDY-UHFFFAOYSA-N	124.076	1.102	0	50	ADAA	in-vitro
CC(=O)c1ccc(OCCO)cc1	2163752	GAGUQISURGFYNC-UHFFFAOYSA-N	180.203	1.260	0	50	ADAA	
CN(C)c1nc(Cl)ncc1F	2310790	KFHFDFGUSBMVOF-UHFFFAOYSA-N	175.594	1.335	0	50	ADAA	in-vitro
O=C1CCCc2c[nH]cc21	2548012	KFLNDCIGSSBKBA-UHFFFAOYSA-N	135.166	1.534	0	50	ADAA	in-vitro
O=C(CCO)OCc1ccccc1	5933527	RDRDBYYUPACJJT-UHFFFAOYSA-N	180.203	1.112	0	50	ADAA	in-vitro
C[C@H](N)Cc1nccs1	11883638	BDUWTHZMQZVPFE-YFKPBYRVSA-N	142.227	1.033	0	50	ADAA	
NC[C@H]1CCN(Cc2ccco2)C1	11891253	MADYJBIEHBDZAH-SECBINFHSA-N	180.251	1.060	0	50	ADAA	in-vitro
O=C(O)c1cnn(C2CCCC2)c1	12357802	LJUUTQPCNJARAA-UHFFFAOYSA-N	180.207	1.696	0	50	ADAA	
COc1cc2c(cc1CCN)CCC2	14000030	DFCOQNCJHBEMND-UHFFFAOYSA-N	191.274	1.685	0	50	ADAA	
COc1ccccc1[C@H](CN)N(C)C	19361939	ZRTQZYSQNJLSRJ-JTQLQIEISA-N	194.278	1.257	0	50	ADAA	in-vitro
O[C@H]1C=C(Br)CCC1	33836310	XJHMYRCTYQIWSO-ZCFIWIBFSA-N	177.041	1.810	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]1C(F)(F)F	40546689	GSNLYQDUCHEFFQ-HRFVKAFMSA-N	154.087	1.269	0	50	ADAA	
COc1ccnc2cc[nH]c12	44713015	QIJRLASLGKGDEG-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
CC1=C[C@@H]2[C@@H](O)CC[C@H]12	71785558	HCPDIGUAWVVHGT-CSMHCCOUSA-N	124.183	1.333	0	50	ADAA	
COc1nc(Cl)ccc1C=O	75561720	AVBARORPQMEWPR-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(C=O)cc1	85210735	YPJYQGMVBYQTTA-UHFFFAOYSA-N	178.187	1.215	0	50	ADAA	in-vitro
NC(=O)c1cnc2[nH]ccc2c1Cl	90585815	VQUZOZOEDPTJRR-UHFFFAOYSA-N	195.609	1.315	0	50	ADAA	
COc1ccc2cnn(C)c2c1	95628559	QJICJVRIGIYQJU-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	in-vitro
Nc1ccc(-c2cc(N)[nH]n2)cc1	98045472	YWRDVUFISVOFHY-UHFFFAOYSA-N	174.207	1.241	0	50	ADAA	in-vitro
CCC(=O)CC(=O)[C@@H](C)CC	142758832	NPKMFTUFSCRCNX-ZETCQYMHSA-N	156.225	1.971	0	50	ADAA	
CN(C)C(=O)[C@@H]1C[C@H]2CC[C@H]1C2	225232423	AURMFKZSAPFROT-XHNCKOQMSA-N	167.252	1.511	0	50	ADAA	
CCOC1=NO[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	252430888	QCVHMSYPSIVFBU-XSPKLOCKSA-N	181.235	1.781	0	50	ADAA	
FCc1ccnc(Cl)n1	258509010	LDBQVRXQHMAPAB-UHFFFAOYSA-N	146.552	1.600	0	50	ADAA	
CCOC(=O)C[C@@](C)(N)[C@H](C)CC	379354213	HUHHZVRRHSNFCX-PSASIEDQSA-N	187.283	1.703	0	50	ADAA	
CCC(=O)N1CC[C@H](O)CC12CCC2	622114580	VVVDKOUFLRVIJA-VIFPVBQESA-N	197.278	1.302	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@@H]1CC2(F)F	1775954793	JUIRZVVVKSSDJV-HSUXUTPPSA-N	176.162	1.752	0	50	ADAA	
O=C1CCCCCCCN1	157259	YDLSUFFXJYEVHW-UHFFFAOYSA-N	141.214	1.457	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C=O)c(C)[nH]1	320872	IREKIHPINCBPHF-UHFFFAOYSA-N	181.191	1.312	0	50	ADAA	
Cc1cc(N)ccc1N	388337	OBCSAIDCZQSFQH-UHFFFAOYSA-N	122.171	1.159	0	50	ADAA	in-vitro
CCNC(=O)NCc1ccc(C)cc1	401729	OWVMUDQYRSOKJK-UHFFFAOYSA-N	192.262	1.814	0	50	ADAA	
NNc1cc(F)cc(F)c1	404219	WSTOVLQLTOEWSI-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
c1ccc2c(c1)CN1CCNC1=N2	1565324	DLLZYXWYSUGNDI-UHFFFAOYSA-N	173.219	1.093	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)c(OC)c1	1678791	VQTDPCRSXHFMOL-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	biogenic,in-vitro
COc1ccc([C@@H](C)CC(N)=O)cc1	1681249	NEJBNENMSPOJDE-QMMMGPOBSA-N	193.246	1.674	0	50	ADAA	
C=COC(C)(C)C	1845561	PGYJSURPYAAOMM-UHFFFAOYSA-N	100.161	1.945	0	50	ADAA	
Cc1ccc(N)c(Cl)c1O	2243463	XYRDGCCCBJITBH-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C)sc1N	2387670	AYBUNZGJQVYGTM-UHFFFAOYSA-N	185.248	1.815	0	50	ADAA	in-vitro
Cc1cc(F)ccc1C(=O)O	2527803	KDXOONIQRUZGSY-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
Sc1nnc(NC2CC2)s1	8554300	RBPGSAZBLLEDHB-UHFFFAOYSA-N	173.266	1.401	0	50	ADAA	in-vitro
C1CCN(CC2CCNCC2)C1	11953310	NMCMCSHJONWGMS-UHFFFAOYSA-N	168.284	1.082	0	50	ADAA	in-vitro
CNCc1ccc(F)cc1F	12505854	QRNJBUWQFRAFGI-UHFFFAOYSA-N	157.163	1.684	0	50	ADAA	in-vitro
O=C(O)c1cc2ccc(O)cc2[nH]1	12649999	HJUFFOMJRAXIRF-UHFFFAOYSA-N	177.159	1.572	0	50	ADAA	biogenic,in-vitro
CC1=CC[C@H]2C(=O)CC[C@@H]12	18721350	QKIZPXUNORZTKB-JGVFFNPUSA-N	136.194	1.932	0	50	ADAA	
CCNCC1CC1	19885046	UHFLNWZBNRVHGM-UHFFFAOYSA-N	99.177	1.006	0	50	ADAA	in-vitro
CCOC(=O)c1cnn(C(C)C)c1N	40926124	OFSRMXPYRMMISS-UHFFFAOYSA-N	197.238	1.223	0	50	ADAA	
O=C(O)c1c[nH]c(Br)c1	60280146	DMYKYJWBQOBZGP-UHFFFAOYSA-N	189.996	1.475	0	50	ADAA	in-vitro
Nc1ccnc(Cl)c1O	89157594	RJCSGFKTKREJDU-UHFFFAOYSA-N	144.561	1.023	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC(=O)OC2	96111258	MZCUENAEZDQRBN-UHFFFAOYSA-N	178.187	1.295	0	50	ADAA	in-vitro
O=C1[C@H]2CC[C@H]1[C@@H](N1CCCC1)CC2	100744680	AQIRYCHYVBAVOC-DCAQKATOSA-N	193.290	1.840	0	50	ADAA	
C[C@@H]1[C@@H](N)CCC[C@H]1C	100802028	LKWOOKWVBNSLGN-CSMHCCOUSA-N	127.231	1.770	0	50	ADAA	
CON(C)C(=O)c1cc(O)ccc1F	144621414	DBSJDBKAJBTQHD-UHFFFAOYSA-N	199.181	1.165	0	50	ADAA	
CC(C)OC(=O)[C@H]1CCCC1=O	146758680	MGCQOLOAFQDUJK-ZETCQYMHSA-N	170.208	1.307	0	50	ADAA	
CC1(C)Cc2c(N)cccc2NC1=O	203823323	WYHHNUROCABGIY-UHFFFAOYSA-N	190.246	1.790	0	50	ADAA	
COc1cc(O)ncc1C(F)(F)F	238400288	DQHLPIBDYAPCID-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
O=C(N[C@@H]1CCCC[C@H]1F)C1CC1	307556587	OMDZLJKOTGIUGK-RKDXNWHRSA-N	185.242	1.793	0	50	ADAA	
NC[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	958536075	CGMSUEJEXOQAGJ-DSYKOEDSSA-N	161.195	1.627	0	50	ADAA	
CCc1ccccc1O	1706027	IXQGCWUGDFDQMF-UHFFFAOYSA-N	122.167	1.955	0	50	ADAA	in-vitro
c1ccc(OC2CCNCC2)cc1	2026856	KBYPITRKIJKGMD-UHFFFAOYSA-N	177.247	1.817	0	50	ADAA	in-vitro
Nc1ccsc1	2510647	DKGYESBFCGKOJC-UHFFFAOYSA-N	99.158	1.330	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1ccccc1	3594588	DYRDKSSFIWVSNM-UHFFFAOYSA-N	177.203	1.604	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc(C)n1	3881057	JRJLLMLYUFAZOM-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
CCOc1ccc([C@@H](N)CO)cc1	6658349	LKPQDUDJZDZRJS-JTQLQIEISA-N	181.235	1.077	0	50	ADAA	in-vitro
COc1ccc(CCN)cc1C	6678082	NBFFCNUWKJZAKU-UHFFFAOYSA-N	165.236	1.505	0	50	ADAA	in-vitro
Oc1ccc2c(c1)OCCO2	7986293	DBPZCGJRCAALLW-UHFFFAOYSA-N	152.149	1.163	0	50	ADAA	in-vitro
Cc1ccccc1O[C@@H]1CCNC1	12359714	MIVMFYNEGPHLSB-SNVBAGLBSA-N	177.247	1.736	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCCC2)cn1	12370478	VCDZKSRORJIVAT-UHFFFAOYSA-N	176.219	1.494	0	50	ADAA	
O=C1Cc2cnc(Cl)cc2N1	14985692	RHUOLXNCHDDKTB-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
CSc1ncccc1N	26896214	DTXJLRUDJQKXKO-UHFFFAOYSA-N	140.211	1.386	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C)c(NN)c1	32224410	IQSQPJCGYBEXBO-UHFFFAOYSA-N	194.234	1.457	0	50	ADAA	
CC1CCN(CCNC(C)C)CC1	32445500	HVMOOSAFNSNUMQ-UHFFFAOYSA-N	184.327	1.716	0	50	ADAA	in-vitro
O=C(O)[C@H]1CNC[C@@H]1c1ccccc1	35566948	XTJDGOQYFKHEJR-ZJUUUORDSA-N	191.230	1.074	0	50	ADAA	in-vitro
Cc1cccc2c1C(=O)NCC2	42689730	YTAVXUVDTBJJMT-UHFFFAOYSA-N	161.204	1.281	0	50	ADAA	in-vitro
CC(C)C(=O)[C@H]1CCCCC1=O	45074623	PFOYYSGBGILOQZ-QMMMGPOBSA-N	168.236	1.971	0	50	ADAA	in-vitro
Cc1ccc(F)c(C(=O)O)n1	66322827	OZSDTKZLTREFCH-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
CNC(C)(C)C(F)(F)F	82846991	OECKNVAHIJTQFY-UHFFFAOYSA-N	141.136	1.547	0	50	ADAA	
C[C@]12C=C[C@@H](O)C[C@]1(C)C2	101138804	VAYICGRPGWXKOH-IWSPIJDZSA-N	138.210	1.724	0	50	ADAA	
Cc1cc(C#N)nc(C)c1N	143474548	CNHMWXQVKBTDEA-UHFFFAOYSA-N	147.181	1.152	0	50	ADAA	
C[C@]1(C[C@@H]2CO2)CCCO1	202153802	LKTUCFNODJWKQG-HTQZYQBOSA-N	142.198	1.344	0	50	ADAA	
Cc1cc(O)n(C2CC2)n1	238495580	BQYNFDQBNFRKMD-UHFFFAOYSA-N	138.170	1.232	0	50	ADAA	
CC1(F)CCN(c2ncccn2)CC1	630095003	PCLHSEWYYMDSNS-UHFFFAOYSA-N	195.241	1.805	0	50	ADAA	
C[C@@H]1CN[C@@H](C2CCCCC2)[C@@H](N)C1	757213235	PKMPQTSWWDGCCP-DLOVCJGASA-N	196.338	1.892	0	50	ADAA	
O=C(O)C1(C2=CCNCC2)CCC1	1535631166	QMUZHKLCUDAWIK-UHFFFAOYSA-N	181.235	1.161	0	50	ADAA	
C1CCN(C2CCNCC2)CC1	388302	QDVBKXJMLILLLB-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	in-vivo
O=C(O)[C@@H]1CCc2ccccc2C1	391945	NTAGXJQHJQUOOA-SNVBAGLBSA-N	176.215	1.876	0	50	ADAA	in-vitro
COC(=O)[C@](C)(OC)c1ccccc1	393293	WTJXNPULTNEMBX-LLVKDONJSA-N	194.230	1.721	0	50	ADAA	
c1ccc([C@H]2CNCCO2)cc1	532414	ZLNGFYDJXZZFJP-SNVBAGLBSA-N	163.220	1.348	0	50	ADAA	in-vitro
CCC[C@H](C)[C@H](C)O	1609507	IRLSKJITMWPWNY-BQBZGAKWSA-N	116.204	1.803	0	50	ADAA	in-vitro
CCC[C@H](C)O	2539567	JYVLIDXNZAXMDK-YFKPBYRVSA-N	88.150	1.167	0	50	ADAA	endogenous,in-man
CC1(C)CCC=[N+]1[O-]	2563972	VCUVETGKTILCLC-UHFFFAOYSA-N	113.160	1.140	0	50	ADAA	in-vitro
c1ccc(OCC2CCNCC2)nc1	4973432	GYZJAGRJFIGSIS-UHFFFAOYSA-N	192.262	1.460	0	50	ADAA	
O=c1nc(Cl)[nH]c2ccccc12	6448940	CNGRGEDXKHIFIL-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CCC[C@@H](C)N1C[C@H](C(=O)O)CC1=O	7262896	OEQPHPCHESPSFE-HTQZYQBOSA-N	199.250	1.108	0	50	ADAA	in-vitro
CC[C@H](C)C(=O)OC(C)C	14590584	DIRDKDDFAMNBNY-ZETCQYMHSA-N	144.214	1.984	0	50	ADAA	endogenous,in-man
CCc1cncc(C)c1	15781891	XTLUAAHBKVFNPF-UHFFFAOYSA-N	121.183	1.952	0	50	ADAA	
N[C@@H]1CC(=O)N(C2CCCCCC2)C1	35679832	PDQXIDMSDPYBSB-SECBINFHSA-N	196.294	1.269	0	50	ADAA	
Nc1cnc2cccc(F)c2c1	38665479	LTGMFMNPSYGOGG-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
C[C@H]1C(=O)NC[C@@H]1c1ccccc1	39223089	YRVIJUAJJQDMCG-SCZZXKLOSA-N	175.231	1.536	0	50	ADAA	in-vitro
Cc1cc(Cl)nnc1C	54930889	MFZWCOUQCKMXEJ-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
CN(C[C@H](N)C1CC1)c1ccccc1	68893515	BZLWSIZLIJGBCR-LBPRGKRZSA-N	190.290	1.860	0	50	ADAA	
Nc1cccc(C2=NCCCO2)c1	71773641	MGEFSPWRRMERFC-UHFFFAOYSA-N	176.219	1.436	0	50	ADAA	
Nc1ncccc1OC(F)(F)F	91302211	WCRYAXUZQGCSAO-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	
CC(=O)Nc1cc(C)n(C(C)C)n1	95627546	OZVAKZJPEPQBIZ-UHFFFAOYSA-N	181.239	1.731	0	50	ADAA	
CC1(CO)CC(F)(F)C1	95743274	CJAWZBDZCFSXMU-UHFFFAOYSA-N	136.141	1.414	0	50	ADAA	in-vitro
COC(=O)c1cc2c([nH]1)CCCC2=O	115012505	BZSSQPOUVNSCGF-UHFFFAOYSA-N	193.202	1.320	0	50	ADAA	
O=C(O)c1nc(Cl)nc2[nH]ccc12	116780370	JYJJQIASHARUKN-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1	147068867	OITFEJDUSSGRIH-HLTSFMKQSA-N	183.251	1.080	0	50	ADAA	in-vitro
C[C@@H](C(=O)NC1CC1)n1cccc1	157114367	VPXDCVYDEZWAKR-QMMMGPOBSA-N	178.235	1.328	0	50	ADAA	
CCOC(=O)C12CCC(O)(CC1)CC2	196667600	LPHDESCPPVRVPP-UHFFFAOYSA-N	198.262	1.635	0	50	ADAA	in-vitro
Cc1ccccc1[C@@H]1CNC[C@@H]1N	211419895	OAYRXZQFIGUTCS-QWRGUYRKSA-N	176.263	1.009	0	50	ADAA	
CS(=O)(=O)c1sccc1C#N	220344366	YWYFGYOMOPVLKH-UHFFFAOYSA-N	187.245	1.023	0	50	ADAA	
c1nc2c([nH]1)CC[C@@H]1NCCC[C@H]21	238021724	WRVHORQXXLTWRI-YUMQZZPRSA-N	177.251	1.192	0	50	ADAA	
Clc1nccc2ocnc12	238523049	ZFUAOAUVAUIUSU-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	
Oc1nccc(F)c1C(F)(F)F	238710589	WSSXCJPGTYDEIO-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
Cc1nsc(N(C)CC(F)F)n1	307629054	WZDMMOXWBJYZGF-UHFFFAOYSA-N	193.222	1.548	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H](CN)C1CCC1	521398956	IBSKPQSPTSJCFL-VIFPVBQESA-N	199.294	1.703	0	50	ADAA	
CC1(C)CNC[C@H]1c1cc[nH]n1	536950400	HLAHYGZHHQNMAA-ZETCQYMHSA-N	165.240	1.123	0	50	ADAA	
O=C(O)C[C@@H](C(F)F)n1cccn1	685944364	RCQIFUSKXQAHKA-YFKPBYRVSA-N	190.149	1.164	0	50	ADAA	
NC(=O)c1c(Cl)ncc2c1CCC2	1857787201	PMELVYOFRLLSPC-UHFFFAOYSA-N	196.637	1.323	0	50	ADAA	
Nc1cccc(-n2ccccc2=O)c1	933	ZVSGUZQJNXHNIL-UHFFFAOYSA-N	186.214	1.420	0	50	ADAA	in-man
O=C(O)CCNC1=NCCCCC1	39066	TZHUHCUUWHWQDW-UHFFFAOYSA-N	184.239	1.023	0	50	ADAA	
CC(=O)c1c(O)cc(O)cc1O	157773	XLEYFDVVXLMULC-UHFFFAOYSA-N	168.148	1.006	0	50	ADAA	endogenous,in-man
CC(=O)C(C)(C)CC(=O)O	369077	VPFSRPKZLWVLPX-UHFFFAOYSA-N	144.170	1.076	0	50	ADAA	
CCOC(=O)c1ccccc1	404389	MTZQAGJQAFMTAQ-UHFFFAOYSA-N	150.177	1.863	0	50	ADAA	endogenous,in-man
Cc1ccc(C(=O)C(C)(C)NO)cc1	444428	VGFCWZWDZURBCK-UHFFFAOYSA-N	193.246	1.935	0	50	ADAA	
Nc1ccc(C2=NCCO2)cc1	1610461	JUTGVXOSFVZIQA-UHFFFAOYSA-N	162.192	1.046	0	50	ADAA	
CCCS(=O)(=O)CCC	1680425	JEXYCADTAFPULN-UHFFFAOYSA-N	150.243	1.221	0	50	ADAA	in-vitro
Cc1ccnc(Br)n1	2525097	UZIJEBOLOXOVFY-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
OCc1ccc(Br)cn1	12370891	RUCZFWMEACWFER-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	investigational
O=Cc1cc(F)c(O)c(Cl)c1	12956516	CDDFZGUCZWWMGL-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	in-vitro
Cc1cnc2[nH]ccc2c1	14401061	DJCJHFFRHKGOCQ-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
Nc1ncc2ccc(Cl)cc2n1	14982040	YDOGZWNBUUUMPJ-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
COC(=O)c1csc(C)n1	15444556	FZERNAIKPVSQHU-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
CSc1cc(C)nnc1C	15781454	PFXWXNAGMNGXOT-UHFFFAOYSA-N	154.238	1.815	0	50	ADAA	
O=C(O)c1cccc(-c2ncc[nH]2)c1	19088025	MNADQOFGANNAQY-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
C[C@H]1CN(Cc2ccccc2)CCN1	19851377	QOFUDSPYJDXBOF-NSHDSACASA-N	190.290	1.480	0	50	ADAA	in-vitro
c1ccc(-c2cnnnc2)cc1	34413028	KJZQIXWSZPPOHO-UHFFFAOYSA-N	157.176	1.539	0	50	ADAA	
CCCOc1ccc(C(=O)O)cn1	37024836	BIQVIBCSZXFYEJ-UHFFFAOYSA-N	181.191	1.569	0	50	ADAA	
COC(=O)c1ccc(C)c(C)c1N	37475355	SHRUMQVHQPPAGZ-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	
Cc1cc(F)ccc1NC(=N)N	52091878	BTXMWAIHNYCCAZ-UHFFFAOYSA-N	167.187	1.439	0	50	ADAA	
CO[C@](C)(CN)CC(C)C	85099766	FSULTYGIVNQHNM-QMMMGPOBSA-N	145.246	1.396	0	50	ADAA	
O=c1cc(Cl)c2cccnc2[nH]1	98179078	JTKWCVXNACUCAQ-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
C[C@@H](OCc1ccncc1)C(=O)O	134192105	HVQSRRJNRHSNEF-SSDOTTSWSA-N	181.191	1.071	0	50	ADAA	
C=CC(=O)NC1CCSCC1	135386111	KATVVVIBYAKVHG-UHFFFAOYSA-N	171.265	1.184	0	50	ADAA	
CC(C)CC1(C)OCCO1	140579353	BVRDPBHMGKJNEJ-UHFFFAOYSA-N	144.214	1.796	0	50	ADAA	
COc1cc(C(F)(F)F)c[nH]c1=O	145670722	PDYIAKSEZIQDFO-UHFFFAOYSA-N	193.124	1.402	0	50	ADAA	
CC[C@@H](C)[C@H]1N[C@@H](C(=O)O)CS1	169616490	VFUSLWYDMLQHQH-QYNIQEEDSA-N	189.280	1.148	0	50	ADAA	
C[C@@H]1C[C@@H](C)CN([C@H](C)C(=O)O)C1	216077612	YNLZNXGLZDYWPC-IWSPIJDZSA-N	185.267	1.437	0	50	ADAA	
CC(=O)O[C@@H]1[C@@H]2[C@@H]3[C@H]4[C@@H]1[C@H]1[C@@H]2[C@@H]3[C@@]41C	253493361	TUDZCRFMQVVCSI-USROVQSISA-N	190.242	1.306	0	50	ADAA	
CN(c1ncccc1F)[C@@H]1CCOC1	336458099	NCWIBYRANYXINH-MRVPVSSYSA-N	196.225	1.446	0	50	ADAA	
C[C@H]1c2c[nH]nc2CC[C@@H]1C(=O)O	642882222	DRTQGXBVFSTOGO-RITPCOANSA-N	180.207	1.160	0	50	ADAA	
C=CC(=O)N(C)C1CCC(OC)CC1	952888402	YKFPEVSOAARFTI-UHFFFAOYSA-N	197.278	1.588	0	50	ADAA	
C=CC(=O)NC[C@@H]1C(C)(C)C1(F)F	1335868152	ZFNFXHPBNDRTLH-ZCFIWIBFSA-N	189.205	1.580	0	50	ADAA	
Nc1cnc2ccccc2c1	39224	SVNCRRZKBNSMIV-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	biogenic,in-vitro
CN[C@H](C)[C@H](O)c1ccccc1	74838	KWGRBVOPPLSCSI-SCZZXKLOSA-N	165.236	1.328	0	50	ADAA	biogenic,in-man
Cc1ccccc1N1CC(=O)NC1=O	268677	PFCXYVNNVWLTQA-UHFFFAOYSA-N	190.202	1.051	0	50	ADAA	
C[C@@H]1NC(=O)N(c2ccccc2)C1=O	349655	BICWSFBFTRDBMN-ZETCQYMHSA-N	190.202	1.131	0	50	ADAA	in-vitro
Cc1cccc(NC=O)c1	393707	JPXIYUADQNFRCK-UHFFFAOYSA-N	135.166	1.563	0	50	ADAA	in-vitro
CC[C@H](O)CC(C)C	2034331	RGCZULIFYUPTAR-ZETCQYMHSA-N	116.204	1.803	0	50	ADAA	in-vitro
COc1ncc(Cl)cn1	4228197	GJNGJHZIOYFEOP-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)CC	4261993	HCRBXQFHJMCTLF-LURJTMIESA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
Cc1ccc(NC(=S)NN)cc1C	6488082	SQBHNOLKPPEJFA-UHFFFAOYSA-N	195.291	1.464	0	50	ADAA	in-vitro
O=C1CCCCCC1	8602965	CGZZMOTZOONQIA-UHFFFAOYSA-N	112.172	1.910	0	50	ADAA	
CN[C@H](C)C1CC1	11599595	CBWBPZZRBSZHEE-RXMQYKEDSA-N	99.177	1.004	0	50	ADAA	in-vitro
CCc1csc(CN)n1	11631692	SQRZCRXLKZMSIU-UHFFFAOYSA-N	142.227	1.164	0	50	ADAA	
Cc1ccc2c(c1)CC(=O)N2	12404790	HXQDSHSATAEREW-UHFFFAOYSA-N	147.177	1.490	0	50	ADAA	in-vitro
NC[C@H]1CCCN(C2CCCCC2)C1	12953696	FNSJEOPMBGXGSZ-LLVKDONJSA-N	196.338	1.990	0	50	ADAA	
CON(C)C(=O)c1ccc(C)s1	32668091	QXLYHESQCOQIEN-UHFFFAOYSA-N	185.248	1.690	0	50	ADAA	
NCCCCCCCCO	34768649	WDCOJSGXSPGNFK-UHFFFAOYSA-N	145.246	1.278	0	50	ADAA	in-vitro
Clc1cccc([C@H]2CNCCN2)c1	38531753	XRVXSYWJPAAOBC-SNVBAGLBSA-N	196.681	1.574	0	50	ADAA	
COC(=O)c1c[nH]c2cc(N)ccc12	41046568	LYNKTDFIPVBZHP-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	
Cc1ccccc1N1CC[C@@H](CN)C1	54956858	SBEIJCPBPVLYAQ-NSHDSACASA-N	190.290	1.780	0	50	ADAA	in-vitro
c1cc(S[C@H]2CCCNC2)ccn1	71257501	YLCIFIGKNXGJEY-JTQLQIEISA-N	194.303	1.926	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)c(N)c1C	85210528	VXCDYRLZDFQUCJ-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
CCCC[C@](C)(CN)OC	85652771	CFRAQHLKZRAORG-MRVPVSSYSA-N	145.246	1.540	0	50	ADAA	
Cc1ccc2oc(=O)cc(O)c2c1	95483602	WIRGBZBGYNIZIB-UHFFFAOYSA-N	176.171	1.807	0	50	ADAA	biogenic,in-vitro
C[C@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	100096438	LPUCHTNHUHOTRY-JBDRJPRFSA-N	139.242	1.770	0	50	ADAA	in-vitro
Cc1nc(Cl)ncc1O	113166631	WGAAADFJSILTKG-UHFFFAOYSA-N	144.561	1.144	0	50	ADAA	in-vitro
CC(C)(C)[C@@H](N)[C@H](O)C(F)(F)F	238134731	JROOOTIOMTWFQZ-WHFBIAKZSA-N	185.189	1.283	0	50	ADAA	
S=C1N=NC(=C2C=CNC=C2)O1	521395906	LHNRMHHIAIHUBF-UHFFFAOYSA-N	179.204	1.596	0	50	ADAA	
C[C@@H]1C[C@@](C)(C(=O)O)CCO1	536955602	ZXTWVDRYEJZPOW-SVRRBLITSA-N	158.197	1.276	0	50	ADAA	
CC1CCC(O)([C@H](N)C2CC2)CC1	958528681	YXIDBRWIKDSNSH-LDGBHUKOSA-N	183.295	1.665	0	50	ADAA	
COC(=O)c1cc(CN)c(C)s1	1535423042	DYHJTMLAUNOIRS-UHFFFAOYSA-N	185.248	1.302	0	50	ADAA	
CC[C@](C)(C(=O)O)C(F)F	1875251985	JOWUDRUELMLARV-LURJTMIESA-N	152.140	1.752	0	50	ADAA	
CC1(C)N[C@H](C(=O)O)C(C)(C)S1	57167	ILJCRVOHKUEEIW-RXMQYKEDSA-N	189.280	1.291	0	50	ADAA	in-vitro
O=Cc1cccc(C=O)c1O	1595540	JJOPQMAMJLOGFB-UHFFFAOYSA-N	150.133	1.017	0	50	ADAA	in-vitro
CN(C)Cc1cccc(N)c1	1743175	WOJBIBHVUSZAGS-UHFFFAOYSA-N	150.225	1.330	0	50	ADAA	in-vitro
COc1ccc(CC(=O)O)c(C)c1	3750817	VYKZQEAQZIYXFI-UHFFFAOYSA-N	180.203	1.631	0	50	ADAA	
CNCc1c[nH]c2ccccc12	3887874	BIFJNBXQXNWYOL-UHFFFAOYSA-N	160.220	1.887	0	50	ADAA	endogenous,in-man
CNc1ncc(Br)cn1	4208971	UDQGIOYIJKRLFH-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
Cc1nc2c(N)cccc2o1	8730198	OEULNBJKLTXMSN-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
CCOC(=O)/C=C(/C)N1CCCC1	12412178	MSOQKPXSIHLODG-HJWRWDBZSA-N	183.251	1.549	0	50	ADAA	in-vitro
CN(C)CCNC1CCCCC1	19406714	YIQANRYYROXQJY-UHFFFAOYSA-N	170.300	1.470	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2ncccc2c1	20248330	CFVILHFXMRQYSG-UHFFFAOYSA-N	187.198	1.862	0	50	ADAA	in-vitro
CCNc1ccc(C(=O)OC)c(F)n1	38271558	XJWHKQKZLJSJJC-UHFFFAOYSA-N	198.197	1.439	0	50	ADAA	in-vitro
S=C1O[C@H]2CC3CC(C3)C[C@H]2O1	45027935	DZFLLTWOAYAFMG-HYNHDVCUSA-N	184.260	1.875	0	50	ADAA	
CNc1ccc(CCO)cc1	62796910	HHUWVKBILJVBDM-UHFFFAOYSA-N	151.209	1.263	0	50	ADAA	
COc1cccc(F)c1NC=O	71864428	KNFFYACFYGLVOV-UHFFFAOYSA-N	169.155	1.403	0	50	ADAA	in-vitro
COc1cc(Br)ncn1	72204534	OHIQMDUOTBJERV-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
NCc1nc2ccc(F)cc2o1	74338388	SVYNQNZWATUZCH-UHFFFAOYSA-N	166.155	1.426	0	50	ADAA	
C[C@H]1CNCc2ccccc2O1	83255620	SMTCLMJGCOKJJI-QMMMGPOBSA-N	163.220	1.557	0	50	ADAA	in-vitro
O=C1CCC[C@H](n2cccn2)C1	86601606	PETSOAKZLYHGNY-QMMMGPOBSA-N	164.208	1.567	0	50	ADAA	
Cn1cnc2cnc(Cl)cc21	95093483	RUVZGKRCLXIBFX-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
CC1(C)CC(N)CC(C)(C)N1[O]	100008377	XUXUHDYTLNCYQQ-UHFFFAOYSA-N	171.264	1.312	0	50	ADAA	
CN1[C@H]2C=CC[C@H]1CC2	100026765	RNHFKJBXKFGPIY-YUMQZZPRSA-N	123.199	1.409	0	50	ADAA	
CCC1CC(=O)CC(=O)C1	100027107	VPRYSOJVBSTQKE-UHFFFAOYSA-N	140.182	1.335	0	50	ADAA	
C1CC[C@H]2N[C@@H](C1)[C@H]1CCCC[C@H]2N1	104277464	CFZHUAZRNMZPGQ-KKOKHZNYSA-N	194.322	1.802	0	50	ADAA	
CO[C@H]1CCNCC1(C)C	146369975	AIPZCOSIRHBIBO-ZETCQYMHSA-N	143.230	1.021	0	50	ADAA	in-vitro
N[C@H]1CNCC[C@H]1C1CCCCC1	214315431	FILXCXWRYGLWJU-QWRGUYRKSA-N	182.311	1.504	0	50	ADAA	
Oc1ccc(O)c(C(F)(F)F)n1	238720264	SQYKBIGTWOAQMS-UHFFFAOYSA-N	179.097	1.512	0	50	ADAA	
O=C1C[C@@H](c2ccc(O)c(F)c2)CN1	238729578	PKYQYASGFRCQQQ-SSDOTTSWSA-N	195.193	1.135	0	50	ADAA	
Cn1cc([C@H]2CNCC2(C)C)cn1	238851129	FGJPDJXTQDAZIQ-SECBINFHSA-N	179.267	1.133	0	50	ADAA	
CCc1oc(C=O)cc1C(=O)OC	238854454	NTXFVWCFCFFESZ-UHFFFAOYSA-N	182.175	1.441	0	50	ADAA	in-vitro
C=CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21	952888043	KBYLXFRZVVWMFE-BBBLOLIVSA-N	195.262	1.246	0	50	ADAA	
C=CC(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]12	952888044	KBYLXFRZVVWMFE-IVZWLZJFSA-N	195.262	1.246	0	50	ADAA	
Cc1sc(N)c(C(N)=O)c1C	32153	ZKXSEMXZKAQARN-UHFFFAOYSA-N	170.237	1.046	0	50	ADAA	in-vitro
CCc1ccc(NN)cc1	88612	JYPNYAHCNKRLHG-UHFFFAOYSA-N	136.198	1.535	0	50	ADAA	in-vitro
CC[C@H](C)[C@H](C)O	1598474	ZXNBBWHRUSXUFZ-WDSKDSINSA-N	102.177	1.413	0	50	ADAA	in-vitro
Clc1ccc(N2CCNCC2)nc1	2527238	ZTLOZFLZBKZABP-UHFFFAOYSA-N	197.669	1.145	0	50	ADAA	in-vitro
C[C@H]1CNC[C@H](C)C1	2564024	IDWRJRPUIXRFRX-RNFRBKRXSA-N	113.204	1.252	0	50	ADAA	in-vitro
Nc1ccccc1-c1cnco1	4271694	UZPQWOKKMYUKNI-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
CCNCCc1ccncc1	11847649	CLCYLOJYUMTESR-UHFFFAOYSA-N	150.225	1.234	0	50	ADAA	in-vitro
O=c1[nH]c(=S)[nH]c2c1CCCC2	12173578	BRCPOVNFTXLBPI-UHFFFAOYSA-N	182.248	1.311	0	50	ADAA	in-vitro
O=C(O)c1ccoc1Br	12370770	UJNWWTUUYCCIFL-UHFFFAOYSA-N	190.980	1.740	0	50	ADAA	
CCOC(=O)c1cc(CC)on1	14988256	UBWKBDZVYQXLBF-UHFFFAOYSA-N	169.180	1.414	0	50	ADAA	in-vitro
O[C@@H](c1ccccn1)C1CCNCC1	19088777	BXDBAOURAFYYOE-LLVKDONJSA-N	192.262	1.115	0	50	ADAA	in-vitro
NCc1ccnc(N2CCCC2)c1	19230033	BNVQNNKKUNFIND-UHFFFAOYSA-N	177.251	1.141	0	50	ADAA	in-vitro
CC(C)Oc1ccc(C(N)=O)cc1N	30769660	OJMUMSABCFJGDQ-UHFFFAOYSA-N	194.234	1.155	0	50	ADAA	
C[C@@H](O)CN1CCCC[C@H]1C	35193974	SJVZIMJRRLNDLA-RKDXNWHRSA-N	157.257	1.242	0	50	ADAA	
c1ccc([C@]23CCCN2CCN3)cc1	71773434	QJFWDBLABPFQPP-LBPRGKRZSA-N	188.274	1.538	0	50	ADAA	
Cc1ccc2c(N)nn(C)c2c1	85476771	RHDQMXDUSNNSHB-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
CN(C)C(=O)c1cc(O)ccc1Cl	95711486	BHMRRMWPBWOARJ-UHFFFAOYSA-N	199.637	1.747	0	50	ADAA	
O=C(O)/C=C/[C@H]1C[C@H]2C=C[C@H]1C2	102312448	PSQVRPSVCYLDTE-YUBFUXFOSA-N	164.204	1.839	0	50	ADAA	
c1ccc2c(c1)OC[C@@]21CCCNC1	213404470	CCHMPRNFMPWBRL-LBPRGKRZSA-N	189.258	1.700	0	50	ADAA	
O=C1O[C@H]2[C@H]3C=C[C@H]1[C@H]1C=C[C@H]2[C@@H]13	247802682	GVTYKXGORFKKSR-JPZACNAASA-N	174.199	1.146	0	50	ADAA	
CC1(C)CC(C)(N)C1	259092421	DHBXJPMOXFTSQC-UHFFFAOYSA-N	113.204	1.524	0	50	ADAA	
COC(=O)C1(N)CC2(CCCC2)C1	259758388	OWLHFDRLYOIDIT-UHFFFAOYSA-N	183.251	1.211	0	50	ADAA	
CCCNCc1c(F)cncc1F	685947032	ZPDBNHJWFZRGJR-UHFFFAOYSA-N	186.205	1.859	0	50	ADAA	
Cc1ccc(C(N)=S)c(Cl)n1	958527931	HHWVIKNPJDRSJM-UHFFFAOYSA-N	186.667	1.678	0	50	ADAA	
CCc1nscc1N	2325870107	KDQLKXRICMWMGX-UHFFFAOYSA-N	128.200	1.288	0	50	ADAA	
Cc1nc2cccc(C(=O)O)c2o1	141645	KDPOFQJHFWJFCB-UHFFFAOYSA-N	177.159	1.834	0	50	ADAA	in-vitro
C/C=C(\Br)C(=O)O	1586406	YKIKDQYYTAOTPL-IHWYPQMZSA-N	164.986	1.370	0	50	ADAA	
CCCOC(=O)c1ccc(O)cc1	1586788	QELSKZZBTMNZEB-UHFFFAOYSA-N	180.203	1.959	0	50	ADAA	endogenous,in-man
COc1cc(C=O)cc(F)c1F	2539967	FUBGAZPSMRFXLZ-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CCCCCC[C@H](N)CC(=O)O	2839276	JSJXIPXCQNHXJA-QMMMGPOBSA-N	173.256	1.759	0	50	ADAA	
CCCn1nc(C)c(C=O)c1C	4186398	YPNOCSHNEXPNTH-UHFFFAOYSA-N	166.224	1.722	0	50	ADAA	in-vitro
O[C@@H]1C=C2CCC[C@@H](O)[C@H]2CC1	4825718	XTIUZDWXDAVWFO-LPEHRKFASA-N	168.236	1.229	0	50	ADAA	
COC(=O)c1cc(C(F)(F)F)[nH]n1	13958016	UCKDGWZKTSPBOO-UHFFFAOYSA-N	194.112	1.215	0	50	ADAA	in-vitro
CCN1CCN([C@H]2CC[C@H](C)C2)CC1	19608841	MOUMRBAJRLGWTH-RYUDHWBXSA-N	196.338	1.813	0	50	ADAA	
Brc1cccc2nn[nH]c12	26506837	DNJANJSHTMOQOV-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
O=Cc1cccc(O)c1F	32179814	JHPNLGYUKQTWHN-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
CC(C)(Cc1ccccc1)C(N)=O	37634154	NDEOSECSPZDGTI-UHFFFAOYSA-N	177.247	1.741	0	50	ADAA	
CCCC(CN)(CCC)OC	39135544	YQNRQPMSVKBJCH-UHFFFAOYSA-N	159.273	1.931	0	50	ADAA	
Cn1cnc2ccc(CO)cc21	40448631	SNHZKRHWKTVKBR-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
COC(=O)[C@H](N)C1CCCCC1	57824766	UUSVVDQFPGXFTQ-MRVPVSSYSA-N	171.240	1.067	0	50	ADAA	in-vitro
CC[C@]1(C)CCCNC1	59270623	CGCJUEBKFAMLJR-MRVPVSSYSA-N	127.231	1.786	0	50	ADAA	in-vitro
CN1C(=O)C[C@@H](CN)c2ccccc21	67425316	VTDKDLCOJRFGIB-QMMMGPOBSA-N	190.246	1.095	0	50	ADAA	in-vitro
COC(=O)c1n[nH]c2cc(F)ccc12	75629369	SENDDNMBMSOQCD-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
COC(=O)c1cc(N)c(C)cc1F	87331343	JEGPFOWHUQYGMT-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	in-vitro
C[C@H](O)c1ncc(Cl)cc1F	91692948	YGCRMEIXUOTDNH-BYPYZUCNSA-N	175.590	1.927	0	50	ADAA	in-vitro
CC(=O)[C@@H](N)c1ccc(F)cc1	95705001	ALYWXRHUYNWZDI-SECBINFHSA-N	167.183	1.415	0	50	ADAA	in-vitro
COC(=N)Cc1ccccc1	100067805	GKRCMFSWPXMFMA-UHFFFAOYSA-N	149.193	1.853	0	50	ADAA	
N[C@]1(c2ccccc2)CC1(F)F	225989116	SYPCEZRLDFBAIM-QMMMGPOBSA-N	169.174	1.880	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21	257355387	ALGYNBXGDXXSEN-RZUNNTJFSA-N	124.183	1.023	0	50	ADAA	
CC(C)CN(C)C(=O)CCC1CNC1	636440458	FKOFVWIJYMBCRW-UHFFFAOYSA-N	198.310	1.100	0	50	ADAA	
O=C(O)[C@H]1[C@H]2CC[C@@]1(c1cnco1)C2	958537888	BGFPYORHQKTTDQ-IONOHQLYSA-N	193.202	1.427	0	50	ADAA	
Cc1cc2oc(N)nc2c(C)n1	1772715766	LHAUXKMRNOYWEN-UHFFFAOYSA-N	163.180	1.422	0	50	ADAA	
NC[C@]12CCC[C@H]1C2(F)F	1772717431	BNWDBJNDVVGWPH-PHDIDXHHSA-N	147.168	1.381	0	50	ADAA	
O=c1c2ccccc2nc2n1CCC2	226366	VARHXCYGZKSOOO-UHFFFAOYSA-N	186.214	1.343	0	50	ADAA	biogenic,in-vitro
COC(=O)C(C)(C)C	391896	CNMFHDIDIMZHKY-UHFFFAOYSA-N	116.160	1.206	0	50	ADAA	in-vitro
COc1cccc(CN)c1OC	406937	LVMPWFJVYMXSNY-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
CC(Cl)(Cl)C(=O)O	1686875	NDUPDOJHUQKPAG-UHFFFAOYSA-N	142.969	1.265	0	50	ADAA	in-vitro
CN1Cc2ccccc2C1	1691043	AXIIEOPSQHRYCU-UHFFFAOYSA-N	133.194	1.632	0	50	ADAA	
O=C1N[C@H]2c3ccccc3C[C@@H]12	1756949	QBIQMVZCIAHVGB-BDAKNGLRSA-N	159.188	1.030	0	50	ADAA	in-vitro
COc1c(F)cc(C(N)=O)cc1F	2384043	MUWAUQYNHWUWOX-UHFFFAOYSA-N	187.145	1.072	0	50	ADAA	
CC(C)(C)N1CC[C@H](CO)C1	11892718	XLGPTFIQKDNBAY-QMMMGPOBSA-N	157.257	1.099	0	50	ADAA	in-vitro
COc1ccc([S@@](C)=O)cc1	13513613	XSFFUNMJITWEEA-NSHDSACASA-N	170.233	1.433	0	50	ADAA	
O=C(O)C(=O)Nc1ccccc1Cl	19093125	DAGYXODVKQOVPJ-UHFFFAOYSA-N	199.593	1.363	0	50	ADAA	in-vitro
Nc1cnccc1NC1CC1	19755466	VPGWOWXXDKITFM-UHFFFAOYSA-N	149.197	1.238	0	50	ADAA	in-vitro
CCc1ccc(-n2cnnc2)cc1N	20120437	SHWFGFCIZCLHTA-UHFFFAOYSA-N	188.234	1.412	0	50	ADAA	in-vitro
CNc1ncc(C(F)(F)F)cc1N	20286841	RLRUNZFXEAZVIT-UHFFFAOYSA-N	191.156	1.724	0	50	ADAA	in-vitro
N[C@H]1CCc2cccnc21	25920683	VUJXLKVRHHCKDR-ZETCQYMHSA-N	134.182	1.028	0	50	ADAA	
OC[C@@H]1CCCCCC[C@@H]1O	34303159	FIIMYZAPDBDGHR-IUCAKERBSA-N	158.241	1.310	0	50	ADAA	
C[C@@H]1CC(C)(C)C(=O)O1	39188908	IOPSPFFDVITWCJ-RXMQYKEDSA-N	128.171	1.348	0	50	ADAA	
CCc1ccc(N)c(N)c1	39215837	ROJMDQBRKBPHIU-UHFFFAOYSA-N	136.198	1.413	0	50	ADAA	in-vitro
CC[C@H]1CCC(=O)[C@H](C(=O)OC)C1	86657921	ALFBHYHEMIFTHR-JGVFFNPUSA-N	184.235	1.555	0	50	ADAA	
Nc1cc(C(=O)O)cnc1Cl	88613662	SXZWNLGHSKAIMC-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
C[C@]12CCNC[C@H]1C2	95707879	ZBMMYZWZFOMHSM-RNFRBKRXSA-N	111.188	1.006	0	50	ADAA	
CC1=C[C@H](C)[C@@H](CNCCO)[C@H](C)C1	102673832	VOAIBLFABWQTSQ-QJPTWQEYSA-N	197.322	1.807	0	50	ADAA	
C[C@H](O)c1cc(CN)ccc1[N+](=O)[O-]	118159428	WRMWXDOPJMJUDR-LURJTMIESA-N	196.206	1.107	0	50	ADAA	
O=Cc1cc(C(F)F)on1	211824132	RYNLNHNNTSWGTC-UHFFFAOYSA-N	147.080	1.425	0	50	ADAA	
O[C@H]1C=CC=CCC=CC1	254868916	XDVMXABWYNHOJB-VIFPVBQESA-N	136.194	1.810	0	50	ADAA	
CC[C@H](C)CN(C)C(=O)c1cocn1	599587697	OGGHQSYERYCWEV-QMMMGPOBSA-N	196.250	1.793	0	50	ADAA	
COc1nsc(OC)c1C(C)=O	725378611	YIHFJNRJEQBDDD-UHFFFAOYSA-N	187.220	1.363	0	50	ADAA	
C=CC(=O)N1CC2(CCCCC2)C1	1353216905	WMGLJMHJQJAAIB-UHFFFAOYSA-N	179.263	1.965	0	50	ADAA	
CCc1ccc(C(=O)O)cc1	132913	ZQVKTHRQIXSMGY-UHFFFAOYSA-N	150.177	1.947	0	50	ADAA	biogenic,in-man
COc1ccc2nc(N)sc2n1	133081	LLPVJZMTIYQTGU-UHFFFAOYSA-N	181.220	1.282	0	50	ADAA	in-vitro
COc1ccc2c(c1)C(=O)CC2	388443	UJGDLLGKMWVCPT-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	in-vitro
COc1ccc(F)cc1	404414	VIPWUFMFHBIKQI-UHFFFAOYSA-N	126.130	1.834	0	50	ADAA	in-vitro
C[C@H]1CCCCN1CCC(=O)O	814475	YRXGDMFQJSOMRN-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
O=C(O)C1C[C@@H]2CC[C@H](C1)O2	1709051	PQTLQJVGJFXEET-DGUCWDHESA-N	156.181	1.029	0	50	ADAA	in-vitro
c1ccc(OC2CNC2)cc1	2243877	CCDAHKDEKOTDGR-UHFFFAOYSA-N	149.193	1.037	0	50	ADAA	in-vitro
O=Cc1ccc(Br)nc1	2527534	PVUKGNBRJFTFNJ-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
NCCOCc1nc2ccccc2[nH]1	2534071	YQQGKTIURXPVPL-UHFFFAOYSA-N	191.234	1.038	0	50	ADAA	in-vitro
COc1ccc(F)cc1CO	2567363	NJDNHGOIOZXFCB-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
Cn1ccnc1[C@H](N)c1ccccc1	3888548	NXDJOGFBTIDOQK-SNVBAGLBSA-N	187.246	1.468	0	50	ADAA	in-vitro
CNCc1nn(C)c2ccccc12	5177586	XDQYKASLVAVERE-UHFFFAOYSA-N	175.235	1.293	0	50	ADAA	
NCc1cc2cc(F)ccc2[nH]1	5945547	PJOPNLWUFQKDGJ-UHFFFAOYSA-N	164.183	1.766	0	50	ADAA	
Cc1ccc(C=O)n1C	9261651	VARKINVTPLTZMI-UHFFFAOYSA-N	123.155	1.146	0	50	ADAA	in-vitro
N=C(N)c1ccnc(Cl)c1	35323124	SONBKIBXOFXRHV-UHFFFAOYSA-N	155.588	1.019	0	50	ADAA	in-vitro
O[C@@H]1CCc2ccccc2O1	38324814	FVOOPOSZDXPIMS-VIFPVBQESA-N	150.177	1.330	0	50	ADAA	
CCOC(=O)[C@@H]1C[C@H]1C1CC1	39087876	PSFHNXQFRCLLFX-JGVFFNPUSA-N	154.209	1.596	0	50	ADAA	
N[C@@H]1CCCN(C2CCCC2)C1	41027566	BPEXQYURTRYAMW-SECBINFHSA-N	168.284	1.352	0	50	ADAA	in-vitro
O=c1o[nH]c2c1cnc1ccccc12	62719817	VVLPJYSQNXRLJO-UHFFFAOYSA-N	186.170	1.669	0	50	ADAA	
[O-][n+]1cc(F)cc(Br)c1	65337487	TUZIFJRCUWEXGP-UHFFFAOYSA-N	191.987	1.222	0	50	ADAA	in-vitro
C[C@@H]1C[C@]2(C)NC(=O)[C@H](C)[C@H]12	71785284	MGBZOYHPRHAEKV-JAKMQLQISA-N	153.225	1.167	0	50	ADAA	
Cn1cnc2cc(F)ccc21	76208286	CJIVGQYHPZZEDW-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	in-vitro
CC1=C(C)[C@H]2C=CC=C[C@H]1S2(=O)=O	101036709	QZPWQGGLEGVANR-NXEZZACHSA-N	196.271	1.614	0	50	ADAA	
O=C1NCCCC[C@@H]1C1CCOCC1	133954246	DJMUFVFTBFUPMV-SNVBAGLBSA-N	197.278	1.329	0	50	ADAA	
Cc1cn(C)nc1-c1c(C)n[nH]c1C	1875283396	RBWQOKDFOHTTKS-UHFFFAOYSA-N	190.250	1.735	0	50	ADAA	
Cc1cc(NC(=O)c2ccco2)no1	48832	BUOLEFVVHBHFOE-UHFFFAOYSA-N	192.174	1.828	0	50	ADAA	
COc1cccc([C@@H](N)CC(=O)O)c1	112489	FGMPGCPZEOXEES-VIFPVBQESA-N	195.218	1.170	0	50	ADAA	in-vitro
C[C@H]1CSC[C@H](C)O1	393667	OIMWMHIYQYGHIM-WDSKDSINSA-N	132.228	1.527	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(C(=O)O)c(C)c1	404118	AQPDTYYKDYMCTH-UHFFFAOYSA-N	193.202	1.652	0	50	ADAA	in-vitro
COc1ccc([C@H](C)C(=O)O)cc1	1760583	KBDLTYNZHQRMQC-ZETCQYMHSA-N	180.203	1.883	0	50	ADAA	in-vitro
COC(=O)c1cc2cccn2cn1	1859332	XIGGGCODPDINQX-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	
CC[C@H](C)[C@H](N)C(=O)OC(C)(C)C	2390966	DRWKBZREIMLHDX-YUMQZZPRSA-N	187.283	1.702	0	50	ADAA	
C[C@@H]1CCc2n[nH]c(C(=O)O)c2C1	4992753	TYDZWBIBMZLMSH-RXMQYKEDSA-N	180.207	1.233	0	50	ADAA	in-vitro
CC(=O)OCc1cccc(O)c1	14443733	OUIXENXOUKVZBO-UHFFFAOYSA-N	166.176	1.455	0	50	ADAA	
Cc1c[nH]c(C)c1C(=O)O	15121070	XBPJVSRTTKVMEN-UHFFFAOYSA-N	139.154	1.330	0	50	ADAA	in-vitro
OCc1csc(Cl)n1	15444551	PYGGEOFNOAVTCT-UHFFFAOYSA-N	149.602	1.289	0	50	ADAA	in-vitro
Cc1cccc(F)c1N	16158148	CMVJYZNBMRJICR-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
COc1cc2cc[nH]c2cn1	30678461	CCNJNELOBGXDFD-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
CN(C)c1cccc(F)c1CN	39082542	DYTXIGGAZSWVIL-UHFFFAOYSA-N	168.215	1.350	0	50	ADAA	
C[C@@H]1CCCC(=O)CC1=O	43198612	HASDVAZQSWSZLC-ZCFIWIBFSA-N	140.182	1.335	0	50	ADAA	
CC1(C)CC(=O)CC[C@@H]1C(=O)O	67175831	NZSQDCPBCNZMHB-SSDOTTSWSA-N	170.208	1.466	0	50	ADAA	in-vitro
Clc1cc2c(cn1)CNC2	67176163	ZYALTSUCGPAPGG-UHFFFAOYSA-N	154.600	1.338	0	50	ADAA	
C[C@@H]1NCCC[C@]1(O)c1ccccc1	96026922	XSVDDNHOLNHOML-CMPLNLGQSA-N	191.274	1.646	0	50	ADAA	
CNCCCCOc1cccc(O)c1	96027297	MGFZKULFEXKKAM-UHFFFAOYSA-N	195.262	1.771	0	50	ADAA	
O=C(O)c1cc2cc(Cl)cnc2[nH]1	100006611	YMSGAOPCRLRFMT-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	100051494	BWGIKEUGPCOETD-BIIVOSGPSA-N	154.209	1.596	0	50	ADAA	in-vitro
Nc1c(C=O)ccc(F)c1F	122664250	IYSSZOLMHLGBSU-UHFFFAOYSA-N	157.119	1.360	0	50	ADAA	in-vitro
CCc1nc(C)c(CO)o1	196109266	RJIIBLLQNGGCEM-UHFFFAOYSA-N	141.170	1.038	0	50	ADAA	in-vitro
Nc1nnccc1C(F)(F)F	202306884	GVGRCXJNIFKXBR-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	
Cc1cc(C(=O)O)nn1CC1CCC1	221452995	VHCDXUPQHLKNTI-UHFFFAOYSA-N	194.234	1.690	0	50	ADAA	
CCO[C@]12CCC[C@@]1(N)CCO2	669371716	SUGDGIUXVDIHRQ-BDAKNGLRSA-N	171.240	1.021	0	50	ADAA	
NC[C@@H]1CC[C@H]2COCC[C@@H]2C1	723648819	DFLXPSVBJCHALK-BBBLOLIVSA-N	169.268	1.398	0	50	ADAA	
Nc1c[nH]c2ccsc2c1=O	2325876216	NHKBTMAGQOTWPH-UHFFFAOYSA-N	166.205	1.172	0	50	ADAA	
COC(=O)c1scnc1C	39512	RRCLLMUIJYXSGZ-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
OCc1nc2ccccc2s1	158625	PQXMQZYDBQBWNL-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	in-vitro
Cc1cc[n+](C)c2ccccc12	967300	OHQGKTJQWANGLW-UHFFFAOYSA-N	158.224	1.973	0	50	ADAA	
COc1ccc2nccnc2c1	1681118	BURIFIXTNVTJJN-UHFFFAOYSA-N	160.176	1.638	0	50	ADAA	in-vitro
Cc1ccnc(Cl)n1	2515987	BHAKRVSCGILCEW-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
C/C=C/C(=O)O[C@H](C)CC	2522732	KAKJZWSUVDRWQU-PTYLAXBQSA-N	142.198	1.904	0	50	ADAA	
O=Cc1ccc(OC(=O)C2CC2)cc1	2558343	FOPSRGQJZYJXAF-UHFFFAOYSA-N	190.198	1.815	0	50	ADAA	
N[C@@H]1COC2(CCCCC2)C1	12343535	PSIITUUECNJZIB-QMMMGPOBSA-N	155.241	1.437	0	50	ADAA	
CN[C@@H](C)c1cccc(OC)c1	19088599	QZEPBVRIPQSJDG-QMMMGPOBSA-N	165.236	1.976	0	50	ADAA	in-vitro
CCCNC(=O)c1ccc(N)c(C)c1	19092884	LTSSWBNTHWREGG-UHFFFAOYSA-N	192.262	1.717	0	50	ADAA	in-vitro
COc1cccc(C)c1C(N)=O	20154482	IRQLMNZDQZOWMP-UHFFFAOYSA-N	165.192	1.103	0	50	ADAA	
c1cc(C2=NCCC2)ccn1	22115611	PGUPWKBFABLBCH-UHFFFAOYSA-N	146.193	1.665	0	50	ADAA	
C[C@@H]1CC[C@H](CO)[C@@H](CO)C1	25623884	VLTRIBKOTVZSAS-IWSPIJDZSA-N	158.241	1.023	0	50	ADAA	
CC(C)C(=O)C(C)(C)CO	32149922	PYSAJDICZJMKGG-UHFFFAOYSA-N	144.214	1.230	0	50	ADAA	
CC(C)Cc1cc(N)on1	34939708	DZDIGBUGYPBFNY-UHFFFAOYSA-N	140.186	1.455	0	50	ADAA	in-vitro
COc1ccc2c(c1)CNCCS2	36448507	VXSSDKLUAZVADY-UHFFFAOYSA-N	195.287	1.891	0	50	ADAA	in-vitro
C1CNCCC2(C1)SCCS2	39325831	WAKDEPGUYWNFTR-UHFFFAOYSA-N	189.349	1.936	0	50	ADAA	in-vitro
Cc1cc(N)c(N)cc1F	39641959	SNHYTHIEXHWXCQ-UHFFFAOYSA-N	140.161	1.299	0	50	ADAA	in-vitro
CC(C)Oc1c(N)cccc1C(N)=O	158748371	ZQISOOWYQTXIBP-UHFFFAOYSA-N	194.234	1.155	0	50	ADAA	in-vitro
Cn1ccc2c[n+](C)ccc21	169795020	QOPYHSMEKWTUQQ-UHFFFAOYSA-N	147.201	1.003	0	50	ADAA	
O=C1C[C@@H](Cc2ccc(F)cc2)N1	218915107	PCKRXWIGJCXBHH-SECBINFHSA-N	179.194	1.257	0	50	ADAA	
CC(C)Oc1ccc(O)cc1O	261493700	HKYYULKNJMPQRU-UHFFFAOYSA-N	168.192	1.885	0	50	ADAA	
C[C@](O)(Cn1ccnc1)C(F)(F)F	307229111	KUXOMLCCSYOJRW-LURJTMIESA-N	194.156	1.196	0	50	ADAA	
CC[C@@]1(C(=O)OC)O[C@@]1(C)C(C)C	669384241	QQVBRYRZSQHXQC-UWVGGRQHSA-N	186.251	1.753	0	50	ADAA	
C=CC(=O)NC[C@@H]1CC[C@@H](C2CC2)O1	722317399	IVEZSVSABWNNAT-UWVGGRQHSA-N	195.262	1.246	0	50	ADAA	
FC1(F)CCNC2(CC2)C1	1536219822	LEFGLMCIDJDBPH-UHFFFAOYSA-N	147.168	1.538	0	50	ADAA	
COC(=O)[C@H]1CC[C@@](F)(CN)CC1	1775955903	UQMFCWCBBIMEKN-XWEPSHTISA-N	189.230	1.017	0	50	ADAA	
CCOC(C)(C)OCC	389800	FGQLGYBGTRHODR-UHFFFAOYSA-N	132.203	1.796	0	50	ADAA	
COc1cc(CC(=O)O)cc(OC)c1	395572	FFPAFDDLAGTGPQ-UHFFFAOYSA-N	196.202	1.331	0	50	ADAA	
OC[C@H]1Cc2ccccc2N1	403417	GRPOFAKYHPAXNP-MRVPVSSYSA-N	149.193	1.016	0	50	ADAA	in-vitro
CCCc1c[nH]c(=S)[nH]c1=O	403541	RWJRFPUNLXBCML-UHFFFAOYSA-N	170.237	1.385	0	50	ADAA	in-vitro
Cc1cccc(CC(=O)O)c1	404470	GJMPSRSMBJLKKB-UHFFFAOYSA-N	150.177	1.622	0	50	ADAA	endogenous,in-man
NC(=S)N1CCc2ccccc21	500435	ROLMZSGSTGOPGN-UHFFFAOYSA-N	178.260	1.293	0	50	ADAA	in-vitro
CCCCOC(=O)CC(C)=O	1627234	REIYHFWZISXFKU-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	endogenous,in-man
COc1ccccc1CCCO	1724286	KCJSIKPCRQDRNX-UHFFFAOYSA-N	166.220	1.620	0	50	ADAA	in-vitro
O=Cc1cccc(F)n1	2384033	HENWRHPVXMPQNF-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
Cc1ccoc1C(=O)O	2560477	BNYIQEFWGSXIKQ-UHFFFAOYSA-N	126.111	1.286	0	50	ADAA	in-vitro
COc1cc2c(cc1C)C[C@@H](N)C2	6070424	JLESVLCTIOAHPT-SNVBAGLBSA-N	177.247	1.430	0	50	ADAA	in-vitro
C[C@@](N)(Cc1ccc(F)cc1)C(=O)O	8700681	BBRMBENCQBOTHY-SNVBAGLBSA-N	197.209	1.170	0	50	ADAA	in-vitro
CNCc1ccoc1C	12370516	IDODRBWAEHXURE-UHFFFAOYSA-N	125.171	1.307	0	50	ADAA	in-vitro
NCc1ccc2cn[nH]c2c1	19045775	BHJMUMBVCKECNT-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CSC[C@@H]1CCCNC1	43471792	XFEURNJWWUGWNL-SSDOTTSWSA-N	145.271	1.349	0	50	ADAA	in-vitro
COc1cnc2cc[nH]c2c1	44712960	GQPYXXLBWMVXMR-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
COC(=N)CCCCC(=N)OC	100006525	ZLFRJHOBQVVTOJ-UHFFFAOYSA-N	172.228	1.794	0	50	ADAA	in-vitro
Cc1cnn([C@@H]2CCCCO2)c1	116535974	APOYGZOBMBVIPS-VIFPVBQESA-N	166.224	1.891	0	50	ADAA	
CC1=C[C@H](C)[C@@]2(CO)COC[C@H]1[C@H]2C	135824247	GWTGCUSOBOCMIY-IRCOFANPSA-N	196.290	1.844	0	50	ADAA	
O=C(O)c1cc2cc(Cl)cn2cn1	140865199	AGYXAWUUTYUZPK-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
C[C@@H](CO)SCc1cscn1	160724020	WNDORRSFVSZXQB-LURJTMIESA-N	189.305	1.757	0	50	ADAA	
CC(C)(C)[C@]1(O)C2[C@H]3C4C5[C@H]3C1[C@H]5[C@H]42	248203799	YHCNIBGGWAFKQP-UYRFDOLFSA-N	190.286	1.761	0	50	ADAA	
OC1CC(C(F)F)C1	257831032	JXZYTLJZQCLPOH-UHFFFAOYSA-N	122.114	1.022	0	50	ADAA	
COc1cccc(C)c1O	39710	WBHAUHHMPXBZCQ-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	
Nc1c(F)cc(F)c(F)c1F	406982	SBYRHTZJKKWEMP-UHFFFAOYSA-N	165.089	1.825	0	50	ADAA	
CC(=O)N[C@@H]1C[C@H]1c1ccccc1	492466	OKNYZIGDRLPEEJ-WDEREUQCSA-N	175.231	1.679	0	50	ADAA	
COc1cc([C@@H](C)O)ccc1O	1433191	BDRRAMWDUCXAKG-ZCFIWIBFSA-N	168.192	1.454	0	50	ADAA	in-vitro
CCOC(=O)COc1cccc(N)c1	1671006	IVWPPUWTINZQIK-UHFFFAOYSA-N	195.218	1.211	0	50	ADAA	
CCCCNC	1672634	QCOGKXLOEWLIDC-UHFFFAOYSA-N	87.166	1.006	0	50	ADAA	in-vitro
O=C(O)c1c(F)cnc(F)c1F	2513201	UKLNELOJJKZMLJ-UHFFFAOYSA-N	177.081	1.197	0	50	ADAA	in-vitro
CC(=O)c1ccc(O)c(F)c1	2558780	GSWTXZXGONEVJC-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
O=Cc1c[nH]c2cccc(O)c12	2563745	QLBZIZLLMNWTHG-UHFFFAOYSA-N	161.160	1.686	0	50	ADAA	in-vitro
COC(=O)Cc1ccccc1C	2572192	BLEMRRXGTKTJGT-UHFFFAOYSA-N	164.204	1.711	0	50	ADAA	in-vitro
COC1=CCC=C(OC)C1	5355673	MDBSJHGNFNKPTA-UHFFFAOYSA-N	140.182	1.841	0	50	ADAA	
O=C(O)c1ccc2oc(S)nc2c1	5844322	GUGDWCNTMFYFRB-UHFFFAOYSA-N	195.199	1.815	0	50	ADAA	in-vitro
CO[C@H]1C=CCCC1	5998169	OKDKFTKUXADLSJ-ZETCQYMHSA-N	112.172	1.742	0	50	ADAA	
CCCc1cc(C(N)=O)c(N)s1	6046072	SFXHEUYUIMLWKN-UHFFFAOYSA-N	184.264	1.382	0	50	ADAA	in-vitro
CNC[C@H](O)c1ccc(F)cc1	11802927	IOZLGDJGPLSIHZ-VIFPVBQESA-N	169.199	1.079	0	50	ADAA	in-vitro
CCn1nc(C2CC2)cc1C(=O)O	12395997	BZNYNHBRKZQZHZ-UHFFFAOYSA-N	180.207	1.479	0	50	ADAA	in-vitro
Cc1cc(=N)n(-c2ccccc2)n1C	22014581	QHNZQFXEWINVQD-UHFFFAOYSA-N	187.246	1.604	0	50	ADAA	
COc1ncc(C=O)cc1C	39062113	UUENRKYQSYDJLI-UHFFFAOYSA-N	151.165	1.211	0	50	ADAA	in-vitro
Cc1nnc(Cl)s1	39348795	IPLGMBJDQYRJLJ-UHFFFAOYSA-N	134.591	1.500	0	50	ADAA	in-vitro
C[C@H]1CCCC(=O)CC1=O	43198613	HASDVAZQSWSZLC-LURJTMIESA-N	140.182	1.335	0	50	ADAA	
COc1ccc(CN)c(Cl)c1	44249572	BIUYGSUUWLLILY-UHFFFAOYSA-N	171.627	1.807	0	50	ADAA	in-vitro
CN1CCO[C@H]1c1ccccc1	58491891	KPAIPTSSVAQGOV-JTQLQIEISA-N	163.220	1.647	0	50	ADAA	
CN[C@@H](C(C)C)C(F)(F)F	67802776	KJFAZMSMBYNUOV-YFKPBYRVSA-N	155.163	1.793	0	50	ADAA	
COC(=O)c1cc(Cl)c(C)cn1	77028595	KSYLPGBLKZFIQN-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
Fc1cccc(-c2ncon2)c1	95942409	SQHQKHGSNYSZMC-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	
Nc1cccc2c1CC[C@H](O)C2	96026952	SFVXYZUYGCHSCQ-QMMMGPOBSA-N	163.220	1.118	0	50	ADAA	
O=C1NCc2cc(F)c(Cl)cc21	238541940	GCZOJUFMMFWLRY-UHFFFAOYSA-N	185.585	1.723	0	50	ADAA	
O=C(O)[C@H]1CCC12CCOCC2	258609608	VSUDUEXOJXIRID-SSDOTTSWSA-N	170.208	1.278	0	50	ADAA	
NC[C@H]1CC[C@H](C(F)(F)F)O1	306467508	QVWFQWWGRNCLDX-RFZPGFLSSA-N	169.146	1.055	0	50	ADAA	
C=CC(=O)N(C)[C@H]1CCCCN=C1O	328597003	CJPWAGMAULKYID-QMMMGPOBSA-N	196.250	1.140	0	50	ADAA	
CC1(C)OCCC[C@H]1CN	1857780759	KYHGRFNJKILPIL-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
COC(=O)c1ccc2nccnc2c1	71451	VFPWJISMXACHIG-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
COc1ccc2nsnc2c1	71455	XAPHRZKQDIJZDU-UHFFFAOYSA-N	166.205	1.700	0	50	ADAA	
CCOc1ccc(NC(C)=O)cc1N	394969	XTXFAVHDQCHWCS-UHFFFAOYSA-N	194.234	1.626	0	50	ADAA	
CCOc1cc(C)nc(OCC)n1	399503	LYULECFELHWXDR-UHFFFAOYSA-N	182.223	1.582	0	50	ADAA	
OCc1c(F)cccc1F	409199	LVICICZQETYOGS-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vitro
Cc1ccoc1	1580392	KJRRQXYWFQKJIP-UHFFFAOYSA-N	82.102	1.588	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](C)N1	1681222	ZEBFPAXSQXIPNF-WDSKDSINSA-N	99.177	1.147	0	50	ADAA	in-vitro
CC(C)[C@@H](C)O	1696686	MXLMTQWGSQIYOW-RXMQYKEDSA-N	88.150	1.023	0	50	ADAA	endogenous,in-man
CC[C@@H](O)C(C)C	2034719	ISTJMQSHILQAEC-ZCFIWIBFSA-N	102.177	1.413	0	50	ADAA	in-vitro
Cc1ccc(CNCCCN(C)C)o1	2183312	WLKHRLBHQGIFKD-UHFFFAOYSA-N	196.294	1.629	0	50	ADAA	in-vitro
NNc1cc(F)ccc1Cl	2243109	KVRPQPVFZQQCRB-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
Nc1cc(C2CCCC2)[nH]n1	2527291	PXEDPQCHOFQXCW-UHFFFAOYSA-N	151.213	1.650	0	50	ADAA	in-vitro
Clc1ccc(-n2cccc2)nn1	2570319	LQIVORYEWIDSDK-UHFFFAOYSA-N	179.610	1.921	0	50	ADAA	in-vitro
COc1c(F)cccc1C(=O)O	2571505	MEOOXZGGYVXUSG-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
Cc1ccc(F)c(O)c1F	2574955	YKCLAAQQWYPEDW-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	in-vitro
NCCSc1ccccn1	5900419	QZWULHZPKLFOQL-UHFFFAOYSA-N	154.238	1.132	0	50	ADAA	in-vitro
CCCC(=O)N1CCC[C@@H](C(=O)O)C1	11891189	PCAOWXFECSLJQA-MRVPVSSYSA-N	199.250	1.110	0	50	ADAA	in-vitro
CC[C@H]1CCCCN1CCC(=O)O	11946835	OCIPTNURWBXMGQ-VIFPVBQESA-N	185.267	1.726	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)n1cccn1	12395934	VCDOPMNGJGSWFX-ZETCQYMHSA-N	168.196	1.007	0	50	ADAA	in-vitro
CCC1(CN)CC1	19091817	DFEBPTMNVUHJRX-UHFFFAOYSA-N	99.177	1.135	0	50	ADAA	in-vitro
CNCc1cccc(N2CCCC2)n1	20230779	GGQYFTXRIMPZQO-UHFFFAOYSA-N	191.278	1.401	0	50	ADAA	in-vitro
Cc1ncc(Br)nc1C	40571350	LACACUPDGFABKK-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	
O=Cc1ccc(Cl)nc1F	71256090	JOIFMKYYVLAEGT-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
C[C@@H]1NCCO[C@H]1c1cccc(F)c1	82898811	VHYVKJAQSJCYCK-GZMMTYOYSA-N	195.237	1.875	0	50	ADAA	in-vitro
Cc1cc(N2CCNCC2)cc(C)n1	95192349	BCANMDDAARPKKQ-UHFFFAOYSA-N	191.278	1.108	0	50	ADAA	in-vitro
N[C@H]1CCC[C@@]12CCCO2	95628912	NLUJOWHCPACBPT-JGVFFNPUSA-N	141.214	1.047	0	50	ADAA	
CCN[C@H]1CCCC[C@@H]1NCC	116415677	QQHMNKRUMYTFHL-UWVGGRQHSA-N	170.300	1.517	0	50	ADAA	
N[C@H]1CN(C2CC2)Cc2ccccc21	213483321	AOGOMTNWXSCSSS-LBPRGKRZSA-N	188.274	1.664	0	50	ADAA	
CC(C)C(=O)[CH-]C(=O)C(C)C	215883981	UHWPZEKOQOFMTR-UHFFFAOYSA-N	155.217	1.641	0	50	ADAA	
COc1ccnc(C(F)(F)F)c1N	238382518	QQTUJJALQZDJLR-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
C[S@@](=N)(=O)c1cccc(F)c1	238853544	JYNYOKMYFVAGNO-LLVKDONJSA-N	173.212	1.861	0	50	ADAA	in-vitro
CC(C)[C@@H]1CCN1c1ncc(F)cn1	334666324	JOCURRZZOINPQE-VIFPVBQESA-N	195.241	1.850	0	50	ADAA	
C=CC(=O)NC[C@H]1CCC[C@@H](F)C1	952884999	XGWAIRWRTADYSG-DTWKUNHWSA-N	185.242	1.817	0	50	ADAA	
CCn1ncc([S@](=O)O)c1Cl	1535370274	QXMSNKHEPIIOBI-UHFFFAOYSA-N	194.643	1.137	0	50	ADAA	
O=C(O)c1coc2ccccc2c1=O	57725	PCIITXGDSHXTSN-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	biogenic,in-vivo
NC(=O)c1ccc(F)cc1F	167180	KTXFXDMDYZIXSJ-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
OCc1c(O)cnc2ccccc12	209685	UVCHBYPQCHFBKX-UHFFFAOYSA-N	175.187	1.433	0	50	ADAA	
CC(=O)N[C@H](C)Cc1ccccc1	270445	YPKBVWZHVTZSPU-SECBINFHSA-N	177.247	1.754	0	50	ADAA	
OCCc1nc2ccccc2[nH]1	390778	KNWQKDWAKRSKIF-UHFFFAOYSA-N	162.192	1.098	0	50	ADAA	
C[C@H](O)COc1ccccc1	391849	IBLKWZIFZMJLFL-QMMMGPOBSA-N	152.193	1.446	0	50	ADAA	
CNC(=O)Nc1ccc(C)cc1	396642	SMMVPWIJFDOZON-UHFFFAOYSA-N	164.208	1.746	0	50	ADAA	
C1CC[C@@H]2CCCN[C@H]2C1	1587671	POTIYWUALSJREP-BDAKNGLRSA-N	139.242	1.929	0	50	ADAA	in-vitro
Oc1cnc(Cl)c(F)c1	2524877	VEHUGRIKMHCJLQ-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
CC(C)(Oc1ccccc1)C(=O)O	4203900	ILPUOPPYSQEBNJ-UHFFFAOYSA-N	180.203	1.929	0	50	ADAA	in-vitro
Cc1ccn2cc(C)nc2c1	4235110	GYCGFNPVXKJNTL-UHFFFAOYSA-N	146.193	1.951	0	50	ADAA	in-vitro
Brc1nncs1	4277253	DQBCRVIBTFHJLM-UHFFFAOYSA-N	165.015	1.301	0	50	ADAA	in-vitro
CC(=O)N[C@H]1C[C@@H]1c1ccccc1	4340158	OKNYZIGDRLPEEJ-MNOVXSKESA-N	175.231	1.679	0	50	ADAA	
O=C(O)CC/C=C/CCC(=O)O	5178463	LQVYKEXVMZXOAH-OWOJBTEDSA-N	172.180	1.272	0	50	ADAA	in-vitro
Oc1cccc2nc[nH]c12	5286233	DODRSIDSXPMYQJ-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
NC(=S)Nc1ccc(O)cc1	5785479	QICKOOCQSYZYQB-UHFFFAOYSA-N	168.221	1.048	0	50	ADAA	
Cc1ccc(NC(N)=S)cc1C	8687430	SVVAZPFKTDKAAN-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
Clc1cccnn1	8764173	IBWYHNOFSKJKKY-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	in-vitro
COc1ccc(-c2cnoc2N)cc1	19046022	IDNIKDCAFQCCIS-UHFFFAOYSA-N	190.202	1.932	0	50	ADAA	in-vitro
CS(=O)(=O)c1cccnc1Cl	39240343	KRGYYSGWNZRJPY-UHFFFAOYSA-N	191.639	1.139	0	50	ADAA	in-vitro
CO[C@@H]1[C@H]2C=CCC[C@H]21	45070451	IMMFIXLVXBUIRX-XLPZGREQSA-N	124.183	1.597	0	50	ADAA	
CC1(C)CCC(=O)[C@H]2O[C@H]2C1	45071137	TXDAMPAYAKRLEZ-JGVFFNPUSA-N	154.209	1.533	0	50	ADAA	
Nc1ccc2ccc(=O)[nH]c2c1	62152917	DXKZKYOSLNTYKH-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
CC[C@@H]1CC(=O)CCO1	68591432	XAFWJZRYRSYZKK-SSDOTTSWSA-N	128.171	1.145	0	50	ADAA	in-vitro
C1[C@H]2[C@H]1[C@H]1CC[C@H]2N=N1	104280297	PLIOTBSWMUBYAR-VWDOSNQTSA-N	122.171	1.619	0	50	ADAA	
Cc1oc(C=O)cc1C(=O)O	165769308	FSEZQVUZNUMBDP-UHFFFAOYSA-N	154.121	1.099	0	50	ADAA	
COC(OC)c1cccc(CN)c1	214270273	DTAAATXSAJQACD-UHFFFAOYSA-N	181.235	1.437	0	50	ADAA	
COC(=O)C1(C(C)C)CCNCC1	215500872	VHLLBFXKQDJJQX-UHFFFAOYSA-N	185.267	1.185	0	50	ADAA	
O[C@H]1CCC2(CC2)C1	238724123	SXUIBYVJKCKGSE-LURJTMIESA-N	112.172	1.311	0	50	ADAA	
CC1(C)CNC[C@@]2(C[C@H]3CC[C@H]2C3)O1	250813190	VSLNKMCKKONMLH-JBLDHEPKSA-N	195.306	1.944	0	50	ADAA	
Cc1ccc(N[C@H]2CO[C@H](C)C2)cn1	401911628	LRKWBVIVKVXYNO-MWLCHTKSSA-N	192.262	1.979	0	50	ADAA	
CC[C@@H](C)CN(C)C(=O)c1cocn1	599587696	OGGHQSYERYCWEV-MRVPVSSYSA-N	196.250	1.793	0	50	ADAA	
C=CC(=O)NC[C@@]1(C)CC1(C)C	702007414	WFGFPFXGRCHSLM-SNVBAGLBSA-N	167.252	1.725	0	50	ADAA	
CC[C@@H](N)C1(O)CC(C)(C)C1	958528418	ROBGDXDIUWVGKQ-SSDOTTSWSA-N	157.257	1.275	0	50	ADAA	
C1=CCC2(CCC2)NC1	1775954795	KCMIXSBCQQMOMG-UHFFFAOYSA-N	123.199	1.459	0	50	ADAA	
Oc1ccc(-c2nnco2)cc1	110470	WENOJMGPELLGMA-UHFFFAOYSA-N	162.148	1.442	0	50	ADAA	
c1ccc(NC[C@@H]2CCCN2)cc1	389827	MCHWKJRTMPIHRA-NSHDSACASA-N	176.263	1.851	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCCC[C@H]1O	1081419	WOGRTPJVNNCUKN-HTQZYQBOSA-N	172.224	1.101	0	50	ADAA	in-vitro
N[C@@H](CCCc1ccccc1)C(=O)O	1570983	XOQZTHUXZWQXOK-JTQLQIEISA-N	193.246	1.421	0	50	ADAA	in-vitro
O=CC(=O)c1ccc(Cl)cc1	1703019	XVVGBFGMWMOBLB-UHFFFAOYSA-N	168.579	1.722	0	50	ADAA	in-vitro
NCc1cc(F)c(F)cc1F	2560210	BLJQJQNRXILVTA-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	in-vitro
C[C@H]1N=C(c2ccccc2)OC1=O	4269075	HHPTWKXNGPGQJH-SSDOTTSWSA-N	175.187	1.379	0	50	ADAA	
CCOC(=O)CC(=O)c1ccccc1	6205881	GKKZMYDNDDMXSE-UHFFFAOYSA-N	192.214	1.823	0	50	ADAA	endogenous,in-man
COc1cc(C=O)c(F)cn1	8698175	OTOMCGZQGBZDMC-UHFFFAOYSA-N	155.128	1.042	0	50	ADAA	in-vitro
CC[C@@H](CO)NCCc1ccccc1	10474367	HLRRMIWDZXVQEN-LBPRGKRZSA-N	193.290	1.590	0	50	ADAA	
CNCc1cc2ccccc2[nH]1	16941576	RDIZNKNSMGEKKE-UHFFFAOYSA-N	160.220	1.887	0	50	ADAA	in-vitro
COCCCC1CCNCC1	19089357	NURGRYWQFPZVLT-UHFFFAOYSA-N	157.257	1.413	0	50	ADAA	in-vitro
CCNCc1noc(C2CC2)n1	19090186	BXEFKXYKPAWXTD-UHFFFAOYSA-N	167.212	1.057	0	50	ADAA	in-vitro
Fc1ccc([C@H]2CCN2)cc1	19090954	LWSFAJGOENYINQ-SECBINFHSA-N	151.184	1.860	0	50	ADAA	in-vitro
Cc1cccn2c(F)c(C(=O)O)nc12	19092002	AAWQTVRTAPCMLT-UHFFFAOYSA-N	194.165	1.480	0	50	ADAA	in-vitro
C[C@H](c1ccccc1)N1CCNCC1	19735208	PYBNQKSXWAIBKN-LLVKDONJSA-N	190.290	1.653	0	50	ADAA	in-vitro
CC[C@H](NN)C(C)(C)C	21985695	YDRNHDZVLTYOGI-LURJTMIESA-N	130.235	1.274	0	50	ADAA	
CSC[C@H](C)C(=O)O	34128011	LJGHYEQLQGHZJS-BYPYZUCNSA-N	134.200	1.070	0	50	ADAA	in-vitro
CCCCC[C@@H](O)CCC(=O)NC	34599513	XHLNDEFVVNYQRD-SECBINFHSA-N	187.283	1.454	0	50	ADAA	
N[C@@H]1CCCC2(CC2)C1	91305895	YCSRHTRDWSXDFA-SSDOTTSWSA-N	125.215	1.668	0	50	ADAA	
CCOC(=O)/C=C/C1CCC1	95496196	MTSXEFJYMRCFOZ-VOTSOKGWSA-N	154.209	1.906	0	50	ADAA	in-vitro
CCOC(=S)S[C@H](C)C(=O)O	113434262	LWNPIVOFJQQAMH-SCSAIBSYSA-N	194.277	1.514	0	50	ADAA	
COC(=O)c1ccc(C=O)cc1OC	113653743	HUDAKRNJXBCEOW-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	in-vitro
Oc1ccc2ncnc(Cl)c2n1	116940502	YZLSXWSBFPWUGT-UHFFFAOYSA-N	181.582	1.384	0	50	ADAA	
CN1[C@H]2CC(=O)C[C@H]1[C@@H]1CC[C@H]21	216367311	XWTTYKPHMGOXER-JXUBOQSCSA-N	165.236	1.058	0	50	ADAA	
COC(=O)c1ncc2ccccc2n1	224681984	RXEQRGJSVWMYBS-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
CC(=O)c1cc(C(=O)O)c(C)o1	231444482	LIKOFZUZYLUNET-UHFFFAOYSA-N	168.148	1.489	0	50	ADAA	in-vitro
O[C@H]1CC2[C@H]3CC=CC[C@H]2C3C[C@H]1O	257356026	FHKXWOIKAXGTBI-FSMBUFGASA-N	194.274	1.330	0	50	ADAA	
Cc1nccnc1N1CCC[C@@H](F)C1	336399620	SVOAHAXCOMYFLG-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
CC(=O)c1nc(C2OCCO2)cs1	757122930	GVECDNYQSWGUDD-UHFFFAOYSA-N	199.231	1.391	0	50	ADAA	
CC(=O)c1ccc2[nH]c(=O)sc2c1	58191	UFRAIEFXNRTICG-UHFFFAOYSA-N	193.227	1.792	0	50	ADAA	
CCOC(=O)Nc1cccc(O)c1	80453	KCLZXXMMEDEBMF-UHFFFAOYSA-N	181.191	1.961	0	50	ADAA	
c1cc[n+](Cc2ccccn2)cc1	337464	OJHJBRWICHKYOL-UHFFFAOYSA-N	171.223	1.417	0	50	ADAA	
Cn1ncc2ccc(O)cc21	369512	ZAKUTNCHAYBXFN-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	in-vitro
CC[C@@H](C)C(=O)O	391202	WLAMNBDJUVNPJU-SCSAIBSYSA-N	102.133	1.117	0	50	ADAA	endogenous,in-man
CC[C@H](C)CC(=O)OC	391786	FHASOOYJUZKVFW-LURJTMIESA-N	130.187	1.596	0	50	ADAA	
C=COC(=O)CC	391909	UIWXSTHGICQLQT-UHFFFAOYSA-N	100.117	1.083	0	50	ADAA	in-vitro
Cc1nccc(Cl)n1	1644965	WDTVJRYCMIZPMX-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
NC(=O)c1ccc(Br)o1	1664804	VFDAOWISEQYGIF-UHFFFAOYSA-N	189.996	1.141	0	50	ADAA	in-vitro
CC[C@H](C)[C@H](C)CO	1680233	MIBBFRQOCRYDDB-NKWVEPMBSA-N	116.204	1.661	0	50	ADAA	in-vitro
O=C1N[C@H]2CCC=CCC[C@H]12	1721895	LGFGPHLZVAEHME-YUMQZZPRSA-N	151.209	1.231	0	50	ADAA	
CC(C)OC(C)C	2041093	ZAFNJMIOTHYJRJ-UHFFFAOYSA-N	102.177	1.820	0	50	ADAA	in-vitro
N[C@@]1(C(=O)O)CCCc2ccccc21	2043215	WIYFEDPFIIDANF-NSHDSACASA-N	191.230	1.262	0	50	ADAA	biogenic,in-vitro
N[C@@H](CC(=O)O)Cc1ccc(F)cc1	2385806	MWAZHPYPJNEKID-SECBINFHSA-N	197.209	1.170	0	50	ADAA	
C[C@@H](N)[C@H]1C[C@H]2CC[C@@H]1C2	2566402	LPUCHTNHUHOTRY-BZNPZCIMSA-N	139.242	1.770	0	50	ADAA	
O=C(O)C1CCCCC1	12358763	NZNMSOFKMUBTKW-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	endogenous,in-man
CCCN(CCC)CCN	19735129	DMDXQHYISPCTGF-UHFFFAOYSA-N	144.262	1.067	0	50	ADAA	in-vitro
Cc1cccc([C@H](CN)N(C)C)c1	19795984	WKDGNJWVKPLJCV-NSHDSACASA-N	178.279	1.556	0	50	ADAA	
Cc1ccccc1S(C)(=O)=O	21990881	KZBQJUIDAWPMJQ-UHFFFAOYSA-N	170.233	1.399	0	50	ADAA	
Cc1[nH]c(C)c(C=O)c1C	22122313	INIKRFIBCIHMIC-UHFFFAOYSA-N	137.182	1.752	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(C)c1OC	26894067	OUEJXYZKZCQELU-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	
CNCCc1cccc(C)c1	36154422	CCKKJKNZCZIBJP-UHFFFAOYSA-N	149.237	1.757	0	50	ADAA	in-vitro
CNc1cccc(Br)n1	36719634	LYEPZCPAEZKSKN-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O[C@@H]1CCC[C@@H]1c1ccccn1	39644522	GRSUKJPGLIHJRZ-PSASIEDQSA-N	163.220	1.710	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)cnc1F	47202273	JJJHOPBXCBBKKE-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
N=C(N)c1ccc(Cl)cn1	71186680	OPDOCMQMKXEZHY-UHFFFAOYSA-N	155.588	1.019	0	50	ADAA	in-vitro
C[C@]12CC=CC[C@H]1OC(=O)N2	71785329	QHZYHFLHUWZZKA-SVRRBLITSA-N	153.181	1.204	0	50	ADAA	
CC1(C)C[C@@]2(C)CC[C@@H](O)[C@H]2C1=O	71786061	GARJDKVIPQIGFK-VHSKPIJISA-N	182.263	1.763	0	50	ADAA	
CC1=C[C@@H]2CC(=O)[C@@H]2C1	71786287	BGSSQZMMYMVVTK-RNFRBKRXSA-N	122.167	1.542	0	50	ADAA	
CCC(=O)c1ccc(F)cn1	86704466	ISOUOXUJXKRQBQ-UHFFFAOYSA-N	153.156	1.813	0	50	ADAA	in-vitro
O=C(O)C1(F)CCCC1	95879193	LWWXIFDDFXCLPS-UHFFFAOYSA-N	132.134	1.353	0	50	ADAA	in-vitro
Nc1ccc2cc(F)cnc2c1	97757548	OHHPEMQPPRIIDH-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CC1(C)NCCc2cc(O)ccc21	113583329	BRCLAMCVMFMRNS-UHFFFAOYSA-N	177.247	1.773	0	50	ADAA	
OCC1[C@@H]2CCCC[C@@H]12	136283827	GZLMTRILKYKTOK-RNFRBKRXSA-N	126.199	1.415	0	50	ADAA	
C[C@](N)(CO)Cc1ccccc1F	162640997	LHOKEBAENRKRNR-SNVBAGLBSA-N	183.226	1.078	0	50	ADAA	in-vitro
Nc1c(F)cccc1-c1cn[nH]c1	228984450	ISSINPKRUHZEJX-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
Cn1cc(C2C[C@@H]3CC[C@H](C2)N3)cn1	238537186	GFMVBWAPBFJTLW-UQPYNNQESA-N	191.278	1.418	0	50	ADAA	
CN[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2	239173919	OXOBSRVVNMKQNB-HBKXCPMBSA-N	181.279	1.145	0	50	ADAA	
O=C1O[C@H]2[C@H]3C=C[C@H]4[C@H]2[C@@H]4C=C[C@@H]13	247798891	DUPDQHSDJZXWRB-RERUZZKTSA-N	174.199	1.146	0	50	ADAA	
O=C(Nc1ccccn1)[C@H]1CC1(F)F	335135918	WNKMSXUNCRRNSP-ZCFIWIBFSA-N	198.172	1.675	0	50	ADAA	
NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12	584880014	VRYHORZDVRCACJ-VRGHQRLXSA-N	137.226	1.237	0	50	ADAA	
O=C(O)/C=C/c1ccc2c(c1)OCO2	152476	QFQYZMGOKIROEC-DUXPYHPUSA-N	192.170	1.513	0	50	ADAA	biogenic,in-vitro
O=C(O)c1ccc[nH]c1=S	155240	WYKHFQKONWMWQM-UHFFFAOYSA-N	155.178	1.442	0	50	ADAA	in-vitro
COc1ccc(CO)c(OC)c1	164135	RNKOUSCCPHSCFE-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	in-vitro
COc1ccc(CN)cc1Cl	170050	OCNMSDZALRAYEX-UHFFFAOYSA-N	171.627	1.807	0	50	ADAA	in-vitro
O=C(O)c1cc2ccccn2c1	332254	QSJHENXHFPTGKD-UHFFFAOYSA-N	161.160	1.638	0	50	ADAA	in-vitro
COc1cccc(F)c1O	389602	YZNHPLVFLRSVHY-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
CCCC(CCC)(C(N)=O)C(=O)O	394258	CDXGRRDBHYCNCP-UHFFFAOYSA-N	187.239	1.143	0	50	ADAA	
COCC(=O)c1ccccc1	404439	YRNDGUSDBCARGC-UHFFFAOYSA-N	150.177	1.516	0	50	ADAA	in-vitro
OCc1ccc(Br)cc1	404753	VEDDBHYQWFOITD-UHFFFAOYSA-N	187.036	1.941	0	50	ADAA	in-vivo
C1CN[C@H]2CCC[C@H]2C1	1233190	CJNWCWVQGCSQRA-YUMQZZPRSA-N	125.215	1.539	0	50	ADAA	
CC[C@@H](C)NC(=O)c1ccc(N)cc1	1513463	RTELBMMPQVGHFB-MRVPVSSYSA-N	192.262	1.797	0	50	ADAA	in-vitro
CC(C)C[C@H](C)O	1699951	WVYWICLMDOOCFB-LURJTMIESA-N	102.177	1.413	0	50	ADAA	
CCCNC(=O)c1ccccc1N	1926700	XFIFLMUVUBNJEY-UHFFFAOYSA-N	178.235	1.409	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1cccs1	2574194	DNCOUBWXEBETIP-UHFFFAOYSA-N	184.216	1.494	0	50	ADAA	
Cc1cc(O)c(C=O)cc1C	4290759	PWFKERWVXUISSK-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
Cn1nc(CN)c2ccccc21	5177580	SNWIPUWAHWNMKG-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
Cc1nc(N)sc1C	8627583	XMXLBDNVSIHRRA-UHFFFAOYSA-N	128.200	1.342	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)ncc1F	8698114	MEDPACAROROBNJ-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
COC(=O)/C=C(\C)N1CCCC1	11592482	UTIVUPFHBDCEGI-BQYQJAHWSA-N	169.224	1.159	0	50	ADAA	
CCOC(=O)c1[nH]c(=S)[nH]c1C	16982966	XOBQIIBCIWMREU-UHFFFAOYSA-N	186.236	1.557	0	50	ADAA	in-vitro
Sc1nc(-c2cccnc2)n[nH]1	18177370	GAYWCADKXYCKCG-UHFFFAOYSA-N	178.220	1.155	0	50	ADAA	
O=C1NC2C[C@@H]3CC1C[C@H](C2)C3	18324045	OKDJIRNQPPBDKJ-QPIHLSAKSA-N	165.236	1.311	0	50	ADAA	in-vitro
Cc1cccc(-c2noc(CN)n2)c1	20268648	HRHVRIMSCQMKHP-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]1c1cccs1	20380950	OOQRPGJTEUOBHT-PHDIDXHHSA-N	168.217	1.936	0	50	ADAA	in-vitro
Cc1nscc1C(=O)O	20441948	BOTUFHIAKJCIPY-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
Cn1ncc2cc(CO)ccc21	30677762	ASOJENREUJHTMD-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
COc1ccc(CC(OC)OC)cc1	32224026	UKVAXOJOOALGOT-UHFFFAOYSA-N	196.246	1.857	0	50	ADAA	
Cn1cc(C2(N)CCCCC2)cn1	33487400	CPDUUHIGVLEFQS-UHFFFAOYSA-N	179.267	1.538	0	50	ADAA	
CCOC(=O)[C@@H]1CCC[C@@H](O)C1	33637270	BGAOLPQGOBDXBH-HTQZYQBOSA-N	172.224	1.101	0	50	ADAA	in-vitro
Brc1nccn2ccnc12	34076430	ONYMKASWIDXNGH-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
COc1cc2c(cc1F)CCC2=O	39383431	FFZRFPIFJVKURP-UHFFFAOYSA-N	180.178	1.963	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c2ncc(Cl)cc12	39961352	TUVOLKRSOFVJFQ-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
NCC1(C(F)(F)F)CC1	82410583	LQOSVMQJSLKKRK-UHFFFAOYSA-N	139.120	1.288	0	50	ADAA	in-vitro
CCN(CC)c1ccc(CN)nc1	122358311	ZKEMJWPBVZJOKE-UHFFFAOYSA-N	179.267	1.387	0	50	ADAA	
CC(C)(C)OC(=O)CNCC(F)F	134121431	QSSKZSLXPHMIIW-UHFFFAOYSA-N	195.209	1.183	0	50	ADAA	
CC1(C)CC[C@@H]1N	143101402	MMWAHLXGFZBYQU-YFKPBYRVSA-N	99.177	1.134	0	50	ADAA	
C[C@@H]1CNCC2(CC2)C1	238452638	HGGDCCQEYFGCRN-ZETCQYMHSA-N	125.215	1.396	0	50	ADAA	
CC1CCN(C2CC(C(=O)O)C2)CC1	259177411	IEPPMWIVXBRACH-UHFFFAOYSA-N	197.278	1.582	0	50	ADAA	
CC(C)[C@H]1N[C@H](C)CC[C@@H]1C(=O)O	299805231	DSKXFXDGOHMKOG-HRDYMLBCSA-N	185.267	1.484	0	50	ADAA	
Cc1cc([C@H](O)C2CC2)nn1C	299805545	UCORZGCQBJDLBZ-SECBINFHSA-N	166.224	1.172	0	50	ADAA	
CC1CCN([C@H]2CCN[C@@H]2C)CC1	306780190	BEXNHPKYESUXKG-MNOVXSKESA-N	182.311	1.469	0	50	ADAA	
CC1CCN([C@@H]2CCNC2(C)C)CC1	307151628	FALLJYAKODCIIP-LLVKDONJSA-N	196.338	1.859	0	50	ADAA	
C[C@@H](N)[C@H]1COc2cc(O)ccc2C1	675063672	KBAAQSVDUQACAF-VXNVDRBHSA-N	193.246	1.291	0	50	ADAA	
CC[C@@H](C)Cn1cnc(N)c1	685951089	IVACCVBDOOTIJI-SSDOTTSWSA-N	153.229	1.511	0	50	ADAA	
C=CC(=O)N(CCO)[C@H]1CCC[C@H]1C	1875379000	KASUCAARTTVZIT-ZJUUUORDSA-N	197.278	1.182	0	50	ADAA	
Cc1ccc(C)c(NS(C)(=O)=O)c1	29495	KRIMOQPKYOXYRH-UHFFFAOYSA-N	199.275	1.675	0	50	ADAA	
O[C@H](Cn1ccnc1)c1ccccc1	94126	NTWZHQAXJSJOIB-LLVKDONJSA-N	188.230	1.617	0	50	ADAA	in-vitro
C[C@@H](O)CN1CCCCCC1	154431	RHULHUMGLDCWCP-SECBINFHSA-N	157.257	1.243	0	50	ADAA	in-vitro
Cc1nc(C)c(C(=O)O)s1	158615	MQGBARXPCXAFRZ-UHFFFAOYSA-N	157.194	1.458	0	50	ADAA	in-vitro
CNCc1ccc(F)cc1	161989	SZJIQLSCDIEJFC-UHFFFAOYSA-N	139.173	1.545	0	50	ADAA	in-vitro
Nc1nnc(-c2ccc(F)cc2)s1	216854	WRSVCKNLHZWSNJ-UHFFFAOYSA-N	195.222	1.926	0	50	ADAA	in-vitro
O=C(O)Cn1cnc2ccccc21	315182	AFHSZBKDUTWXDX-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
O=C(S)c1ccc(C(=O)S)cc1	394521	ZMOOAVPSGXARRF-UHFFFAOYSA-N	198.268	1.827	0	50	ADAA	
C[C@@H](c1ccccc1)[C@H](N)C(=O)O	406111	IRZQDMYEJPNDEN-CBAPKCEASA-N	179.219	1.202	0	50	ADAA	biogenic,in-vitro
CCN[C@@H](C)C(=O)c1ccccc1	409372	LYMHIBZGTAPASQ-VIFPVBQESA-N	177.247	1.867	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H](C)CC(=O)O)n1	818920	GYVAKPNKPFFABF-QMMMGPOBSA-N	182.223	1.536	0	50	ADAA	in-vitro
C=CC(=O)OCCC(C)C	1577268	ZVYGIPWYVVJFRW-UHFFFAOYSA-N	142.198	1.762	0	50	ADAA	in-vitro
O[C@H](c1ccccc1)[C@@H]1CCCCN1	1706761	WZCPDFBYBSINPZ-NWDGAFQWSA-N	191.274	1.862	0	50	ADAA	in-vitro
C[C@@H](Cc1ccccc1)NC(N)=S	2390398	VPPYIQDUSLZZII-QMMMGPOBSA-N	194.303	1.451	0	50	ADAA	
NCc1cc2ccccc2[nH]1	2558366	RNAODKZCUVVPEN-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	in-vitro
C[C@@H]1CCCC(=O)C1	3860606	UJBOOUHRTQVGRU-ZCFIWIBFSA-N	112.172	1.766	0	50	ADAA	endogenous,in-man
CC(C)OCNC(=O)c1cccnc1	5284751	APROEOHYISEYGW-UHFFFAOYSA-N	194.234	1.194	0	50	ADAA	
Cc1cc(N)c(C)cn1	6796559	KQCWCIYVDIVYAB-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CN1CCNC[C@@H]1c1ccccc1	19735519	FUGQHVIDCRUGMP-LLVKDONJSA-N	176.263	1.263	0	50	ADAA	
COC(=O)[C@H](C)c1ccccc1	34540245	DZIQUZJSNSZOCH-MRVPVSSYSA-N	164.204	1.963	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H]1CO	39243556	YZDHUYYBHHBWMD-RNFRBKRXSA-N	114.188	1.415	0	50	ADAA	in-vitro
C[C@@H](O)Cc1ccco1	62772233	PGFZSINXOZLDPL-ZCFIWIBFSA-N	126.155	1.203	0	50	ADAA	in-vitro
Cn1cc(-c2cnc(Cl)nc2)cn1	66054581	PFVONNVFQLOLEA-UHFFFAOYSA-N	194.625	1.531	0	50	ADAA	in-vitro
CC(=O)c1nc(Cl)ncc1C	77032026	NXAHJYYUFCTRQN-UHFFFAOYSA-N	170.599	1.641	0	50	ADAA	in-vitro
c1ccc(N2CCCNC2)cc1	82014634	NFSWLBGFGDWHRT-UHFFFAOYSA-N	162.236	1.444	0	50	ADAA	
COC(=O)CC(=O)C1CC(F)(F)C1	95630789	DKSDUHFMMFAWKE-UHFFFAOYSA-N	192.161	1.164	0	50	ADAA	in-vitro
CC[C@@]12C[C@H]3C[C@H]1[C@H]2C3=O	100999995	MNJJRQCQJWAHEI-UTSKPXGSSA-N	136.194	1.622	0	50	ADAA	in-vitro
O[C@H]1COC2(CCCC2)C1	238662778	IJYLVXISVKDBSA-SSDOTTSWSA-N	142.198	1.080	0	50	ADAA	in-vitro
NC(=O)c1cc2ccccc2o1	54923	QHKJIJXBJCOABP-UHFFFAOYSA-N	161.160	1.532	0	50	ADAA	
CC1=NN(c2cccc(N)c2)C(=O)C1	61040	LCYJOUXSUHOSCW-UHFFFAOYSA-N	189.218	1.381	0	50	ADAA	in-vitro
CCOC(=O)C1SCCS1	154884	OMCSHTHLIQOHDD-UHFFFAOYSA-N	178.278	1.356	0	50	ADAA	in-vitro
CC(C)(C)c1cc(N)no1	390892	GGXGVZJHUKEJHO-UHFFFAOYSA-N	140.186	1.554	0	50	ADAA	in-vitro
COC(=O)c1cc(F)ccc1O	404176	DGHBWVVOJLVMFF-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
CCc1c(C)sc(N)c1C(N)=O	814254	VZADYXDHUSEPID-UHFFFAOYSA-N	184.264	1.300	0	50	ADAA	in-vitro
CNc1nc(Cl)cc(Cl)n1	1580903	UBGCYDBGKBKRCT-UHFFFAOYSA-N	178.022	1.825	0	50	ADAA	in-vitro
CCCOc1ccc(CO)cc1	1599407	BUJZENMUXBWWFE-UHFFFAOYSA-N	166.220	1.968	0	50	ADAA	in-vitro
CCOCc1ccco1	1668234	BHGBNDNKYPEAAT-UHFFFAOYSA-N	126.155	1.816	0	50	ADAA	endogenous,in-man
COc1ccc(CCCO)cc1	1680837	NIIDHUCLROLCBU-UHFFFAOYSA-N	166.220	1.620	0	50	ADAA	in-vitro
NCc1ccccc1CN1CCCC1	4218579	GKLJBOBCXOAAGF-UHFFFAOYSA-N	190.290	1.741	0	50	ADAA	in-vitro
O=C(O)c1cc2cccnc2[nH]1	4237899	DXMRZBGFYBCTLR-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
O=CC(=O)c1cccc(F)c1	5240957	XZOVDWQTSXDMBZ-UHFFFAOYSA-N	152.124	1.207	0	50	ADAA	in-vitro
COc1cc(O)c(C(C)=O)cc1N	5833490	FDZQREMNWSYDPM-UHFFFAOYSA-N	181.191	1.186	0	50	ADAA	
COc1cccc2c1CC(=O)CC2	6794195	BTYBORAHYUCUMH-UHFFFAOYSA-N	176.215	1.753	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1ccccn1	13000615	KLWMOCBNXFKZOS-VOTSOKGWSA-N	177.203	1.658	0	50	ADAA	in-vitro
CCCCCCC(=O)NCC(=O)O	13515489	RNFCYFVPNIXAHP-UHFFFAOYSA-N	187.239	1.158	0	50	ADAA	endogenous,in-man
CCCC[C@@H]1C=CCN1	19093316	NFNHZXVXPGOQMF-MRVPVSSYSA-N	125.215	1.705	0	50	ADAA	
Nc1cccc(NC(=O)NC2CC2)c1	20280816	MENUCXBWUIGKQX-UHFFFAOYSA-N	191.234	1.553	0	50	ADAA	in-vitro
CN(C)CCNCC1CCCCC1	20477651	AZIAAHIRDOVXFB-UHFFFAOYSA-N	184.327	1.718	0	50	ADAA	in-vitro
Nc1cc(-c2ccncc2)n[nH]1	26511710	MDRGSALNBWSYJX-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
COC(=O)[C@@](C)(O)c1ccccc1	32144261	CDMFKOGXDUTORS-JTQLQIEISA-N	180.203	1.067	0	50	ADAA	in-vitro
C[C@H]1COc2ccccc2[C@H]1O	36489678	PKGYKTZZIIPJSD-XVKPBYJWSA-N	164.204	1.749	0	50	ADAA	in-vitro
O=C1COc2ccccc2C1	38292450	SHHLMGCHMMCOOS-UHFFFAOYSA-N	148.161	1.191	0	50	ADAA	in-vitro
Nc1ncnc(Cl)c1Cl	39089089	ISTJUVRUUBNZNB-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
Cn1cnc(NC(=O)OC(C)(C)C)c1	39091217	JQTWEANCDMUEKC-UHFFFAOYSA-N	197.238	1.767	0	50	ADAA	
Clc1cnn(C2CC2)c1	41367896	AMCACDYDDKZGEH-UHFFFAOYSA-N	142.589	1.871	0	50	ADAA	
CC(C(=O)O)(C(=O)O)[C@@H]1C=CCCC1	45067731	LIPNOMMJAXAPMC-SSDOTTSWSA-N	198.218	1.518	0	50	ADAA	
Cn1ccc([C@@H]2CCCCN2)n1	49584858	IWNZDKGBBPAKHP-QMMMGPOBSA-N	165.240	1.235	0	50	ADAA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@H]2C(=O)O	84952594	XNMVAVGXJZFTEH-OKTBNZSVSA-N	196.246	1.712	0	50	ADAA	in-vitro
CC(C)(C)C1=NO[C@](C)(C(=O)O)C1	226084234	UYNJMTNUXYKTJJ-VIFPVBQESA-N	185.223	1.652	0	50	ADAA	
Oc1ccc(F)nc1C(F)(F)F	238718878	GINPZULSVZTVBT-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
NC(=O)NCCc1cccc(Cl)c1	244114087	UJHWWSMPEHTGKM-UHFFFAOYSA-N	198.653	1.551	0	50	ADAA	
CCSCCN(C)Cc1ncc[nH]1	584908288	JEVXKLHQSIWKRK-UHFFFAOYSA-N	199.323	1.595	0	50	ADAA	
NCc1ccccc1C1OCCO1	1535640724	WDBJRROZZBOMAQ-UHFFFAOYSA-N	179.219	1.191	0	50	ADAA	
c1ccc(-c2cn[nH]n2)cc1	27320	LUEYUHCBBXWTQT-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vivo
CNc1ccccc1C(=O)OC	157414	GVOWHGSUZUUUDR-UHFFFAOYSA-N	165.192	1.515	0	50	ADAA	endogenous,in-man
OC[C@H]1C2CCC(CC2)[C@@H]1CO	390865	CPIZOXNOIVZVGA-QLEHZGMVSA-N	170.252	1.023	0	50	ADAA	
CC(C)(C)OC(=O)N1CC=CC1	403226	YEBDZDMYLQHGGZ-UHFFFAOYSA-N	169.224	1.793	0	50	ADAA	
N=C(N)c1ccccc1C(F)(F)F	1442836	UPELHUMVIWYFQA-UHFFFAOYSA-N	188.152	1.989	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](C)C(=O)OCC	2166427	XHLXMRJWRKQMCP-SSDOTTSWSA-N	188.223	1.139	0	50	ADAA	in-man
Nc1cc(C(=O)O)ccc1Cl	3861685	DMGFVJVLVZOSOE-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
CCOC(=O)COc1ccccc1F	6046807	CYCSUXZXAOIKFL-UHFFFAOYSA-N	198.193	1.768	0	50	ADAA	
Nc1cnc(Cl)cc1C(=O)O	15684434	WCZUTMZMEAPPIX-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
Oc1ccc(F)c(O)c1	16158134	XPOIJNIQXJYQOV-UHFFFAOYSA-N	128.102	1.237	0	50	ADAA	in-vitro
CN1CCCC[C@@H]1CCC(=O)O	19090688	ZYWHDXBOSGFUFC-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
CC(C)(C)NC(=O)c1ccc(O)cc1	19837039	QXUKSWCXRDEVOM-UHFFFAOYSA-N	193.246	1.921	0	50	ADAA	
Cc1ccc2nc(CO)cn2c1	21951205	AYLQQEGSDYADDW-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C[C@@]1(F)Cl	33961471	BPHKGPOPPUFFMG-NJGYIYPDSA-N	166.579	1.474	0	50	ADAA	
O=C(O)C[C@@H]1CC1(F)F	34301710	MBRBTSNTUSHGFC-GSVOUGTGSA-N	136.097	1.116	0	50	ADAA	in-vitro
CCOC(=O)C1CCN(CC)CC1	38251499	IYFCAAUQJJZDHW-UHFFFAOYSA-N	185.267	1.281	0	50	ADAA	
COCC[C@@H](C(=O)O)c1cccnc1	38540356	PWPICIOUOYYYHG-SECBINFHSA-N	195.218	1.286	0	50	ADAA	in-vitro
S=C1NCCN1c1ccccc1	39194165	GXBDORPZPAFTBG-UHFFFAOYSA-N	178.260	1.381	0	50	ADAA	
COc1ccc(Cl)c(CO)n1	40882786	DWFDZLRSZOVFBU-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	in-vitro
C[C@]12CC=CC[C@@]1(C)NC2=O	45069689	OUWRPGVSULMWOC-RKDXNWHRSA-N	151.209	1.231	0	50	ADAA	
CC1(C)COC2(C=COCC2)OC1	45072221	JIMUJDIVLLHOMW-UHFFFAOYSA-N	184.235	1.690	0	50	ADAA	
O=C(O)c1cnc2ccc(F)cn12	84951842	AWPPIYOCUQNHPA-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	in-vitro
Nc1nc(C(F)(F)F)ccc1CO	113178245	DYQSKFWEGPKVNJ-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
Cc1cc(Br)c(O)cn1	115131758	VEJDEFSSYYYNJE-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1C	118456460	ZBDQMAHZWQQWSG-UHFFFAOYSA-N	195.174	1.910	0	50	ADAA	
CSc1cnccc1N	211727222	OFCOWWHHSOGKCE-UHFFFAOYSA-N	140.211	1.386	0	50	ADAA	
OCC1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@H]21	216419457	UQYFYDTWFAPFIG-QCNRFFRDSA-N	160.216	1.523	0	50	ADAA	
Cc1cc2c(c(=O)[nH]1)CCCN2	238483705	FGRAFZTWVOIBTP-UHFFFAOYSA-N	164.208	1.041	0	50	ADAA	
NC1([C@H]2CCCO2)CCC1	257871508	AHWDERNMTHUBSY-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
Cc1nc(CC(=O)OC(C)(C)C)no1	613087395	JRCBXADSMWDBRB-UHFFFAOYSA-N	198.222	1.262	0	50	ADAA	
Nc1cn(CCCCF)cn1	685951066	GNZODAYXBNEUES-UHFFFAOYSA-N	157.192	1.215	0	50	ADAA	
Cc1sc2ncnc(NN)c2c1C	121024	CQLQBEQLDPCGHF-UHFFFAOYSA-N	194.263	1.594	0	50	ADAA	in-vitro
CN(C)[C@@H](Cc1ccccc1)C(=O)O	156903	HOGIQTACRLIOHC-JTQLQIEISA-N	193.246	1.244	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1ccc(Cl)cc1	281400	BWSFWXSSALIZAU-SSDOTTSWSA-N	186.594	1.458	0	50	ADAA	in-vitro
CCOc1ccc(CO)cc1OC	393337	PMSHVORCBMOTBP-UHFFFAOYSA-N	182.219	1.586	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)nn(C)c1C	402173	FNZSSAPYUITUIX-UHFFFAOYSA-N	182.223	1.214	0	50	ADAA	in-vitro
CCCCNC(=O)N1CCCCC1	1736807	DPBMXDHCNDGUNS-UHFFFAOYSA-N	184.283	1.982	0	50	ADAA	
CN[C@@H](C)[C@H]1COc2ccccc2O1	1843878	VUAHSCOJFWABEC-GZMMTYOYSA-N	193.246	1.434	0	50	ADAA	in-vitro
O=C(O)Cc1cnc2ccccc2c1	2530088	GQOJGBVTUSRBPQ-UHFFFAOYSA-N	187.198	1.862	0	50	ADAA	in-vitro
CC[C@@H](N)COCc1ccccc1	2570093	DFQWOAPAERBEID-LLVKDONJSA-N	179.263	1.941	0	50	ADAA	
COc1cncc(C(C)C)n1	5761690	QFGMXPJWRJAIMB-UHFFFAOYSA-N	152.197	1.609	0	50	ADAA	endogenous,in-man
Nc1ccc2n[nH]c(Cl)c2c1	14983618	CXLAMAWMZAQBKK-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
CCN1CCC[C@](C)(C(=O)O)C1	15635636	XRUYERPASDPHOS-VIFPVBQESA-N	171.240	1.193	0	50	ADAA	in-vitro
CC(C)(O)c1cccnc1	19801687	QYTIJLGACUHBPY-UHFFFAOYSA-N	137.182	1.309	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1ccc(F)cc1	32497013	UUQFFOAUNDPGNS-JTQLQIEISA-N	182.242	1.387	0	50	ADAA	in-vitro
c1ccc(-n2ncc3c2CCNC3)cc1	32627820	RPKPHRFHSJZLOR-UHFFFAOYSA-N	199.257	1.518	0	50	ADAA	in-vitro
N[C@H]1Cc2ccc(Cl)cc2NC1=O	35269898	JFSYTKHSFPNCAO-ZETCQYMHSA-N	196.637	1.162	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)cc1F	36532951	BPAKMNNACPYTAY-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CC1(C)CC(CO)CC(C)(C)N1	39203140	IKIYGHCNILACLL-UHFFFAOYSA-N	171.284	1.536	0	50	ADAA	
COC(=O)[C@H]1Cc2cccc(N)c2C1	40434634	KLPPEZBHYAAHBS-QMMMGPOBSA-N	191.230	1.157	0	50	ADAA	in-vitro
CC(=O)CC[C@H]1CCC(=O)C1	43198785	CIKTZEPQXJOEOS-QMMMGPOBSA-N	154.209	1.725	0	50	ADAA	
CN(C)C(=O)Oc1ccccc1C=O	58836578	UVKUOTCZDTXWRK-UHFFFAOYSA-N	193.202	1.560	0	50	ADAA	
CO[C@@](C)(CN)c1ccccc1	62711536	QQTDPACYVQKADZ-JTQLQIEISA-N	165.236	1.507	0	50	ADAA	in-vitro
COc1ccc2c(n1)C(C)(C)NC2=O	95831341	PZWRYLXDGPTZTO-UHFFFAOYSA-N	192.218	1.069	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCC(=O)C(C)(C)C1	222965750	HGBVVHZXUGJKEV-QMMMGPOBSA-N	198.262	1.945	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C	952875976	YAXJVXDKGRGDDC-LDYMZIIASA-N	197.278	1.492	0	50	ADAA	
COCc1cc(C=O)ccc1OC	96513	SSPSDHKFVVPEOE-UHFFFAOYSA-N	180.203	1.654	0	50	ADAA	in-vitro
NCc1ccsc1	158761	DUDAKCCDHRNMDJ-UHFFFAOYSA-N	113.185	1.207	0	50	ADAA	in-vitro
C[C@H]1NC(=O)O[C@H]1c1ccccc1	389617	PPIBJOQGAJBQDF-VXNVDRBHSA-N	177.203	1.856	0	50	ADAA	biogenic,in-vitro
O=C1Nc2cc(F)c(F)cc2C1=O	2308583	FQIJOGDQWRLSQW-UHFFFAOYSA-N	183.113	1.100	0	50	ADAA	in-vitro
CC[C@@H]1CC[C@@H](C)NC1	3875732	XOFNHZHCGBPVGJ-HTQZYQBOSA-N	127.231	1.785	0	50	ADAA	
Sc1nsc(S)n1	4170603	OTNSJAUBOYWVEB-UHFFFAOYSA-N	150.253	1.116	0	50	ADAA	
NC[C@H](O)C12CC3CC(CC(C3)C1)C2	4747614	GLCFWAYXPRBRNU-CRCJWISWSA-N	195.306	1.522	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C)O1	5225617	OXMIDRBAFOEOQT-PHDIDXHHSA-N	100.161	1.574	0	50	ADAA	in-vitro
CCNC(=O)Cc1cccs1	5591705	KFBFSZIBRDCFHS-UHFFFAOYSA-N	169.249	1.427	0	50	ADAA	
COC(=N)C(C)C	5715333	BPMGFNCDRVFXEG-UHFFFAOYSA-N	101.149	1.266	0	50	ADAA	in-vitro
O=C1CS[C@H]2CCCC[C@@H]2O1	12343543	UBVZSANIIDEPCE-BQBZGAKWSA-N	172.249	1.588	0	50	ADAA	
Cc1occc1-c1nnc(N)o1	12804097	ARTFFTWINUSOTC-UHFFFAOYSA-N	165.152	1.220	0	50	ADAA	in-vitro
Oc1n[nH]c2ccc(F)cc12	14983573	IHVNEPLDGLYBCE-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
O=c1[nH][nH]c(=S)n1-c1ccccc1	18176271	RAOXPTJDYMBTGU-UHFFFAOYSA-N	193.231	1.223	0	50	ADAA	
CC1=NN(c2ccccc2)C(=O)C1	18203737	QELUYTUMUWHWMC-UHFFFAOYSA-N	174.203	1.799	0	50	ADAA	fda
Cc1ccc2cn[nH]c2n1	18559706	PFZVWPNUEOVBPG-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
CC(C)[C@@H]1C=CCN1	19093131	VPBZZPRTEVQRDI-ZETCQYMHSA-N	111.188	1.170	0	50	ADAA	in-vitro
O=C(O)c1csc(C2CC2)n1	20357780	YSKWMYLRGKBHQR-UHFFFAOYSA-N	169.205	1.719	0	50	ADAA	in-vitro
Cc1cnc(CNC2CC2)s1	22862197	PEQUHDRLRSWBEE-UHFFFAOYSA-N	168.265	1.704	0	50	ADAA	
NCCCc1nc2ccccc2o1	26515940	VKBKDDXNZLOROC-UHFFFAOYSA-N	176.219	1.719	0	50	ADAA	in-vitro
C[C@@H]1NCC[C@@]1(O)c1ccccc1	33610590	KYSHNBSPVIORLR-ONGXEEELSA-N	177.247	1.256	0	50	ADAA	
COC(=O)C[C@@H](C)N1CCCCCC1	34465137	SDHJSSYHXWOAEL-SNVBAGLBSA-N	199.294	1.814	0	50	ADAA	
CCOC(=O)c1cc2ncccc2[nH]1	35854997	NOWHXIDXMNNYBL-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
Fc1ccc2c(c1)OCCN2	39136755	VRBQMPCMLZNPSK-UHFFFAOYSA-N	153.156	1.630	0	50	ADAA	in-vitro
CC(C)(C)C(=O)OC1CC(O)C1	117138174	AOWHHZSWFRKEHL-UHFFFAOYSA-N	172.224	1.099	0	50	ADAA	in-vitro
COc1ccc(C=O)c(OC)c1F	146195631	DVFHJCHHPUPRDK-UHFFFAOYSA-N	184.166	1.655	0	50	ADAA	
Cc1nn(C)c2cnccc12	166235659	LDCXTJREXXIORX-UHFFFAOYSA-N	147.181	1.277	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@@H](O)[C@H](F)C1	214471236	ZPJBXIBMCBUPIT-XLPZGREQSA-N	190.214	1.049	0	50	ADAA	
CC(C)[C@@H]1CCC(=O)C[C@H]1N(C)C	725362761	WCJMNZVJVHJKQE-WDEREUQCSA-N	183.295	1.942	0	50	ADAA	
C[C@@H]1C[C@@H](CCC(=O)O)[C@@H](C)N1C	1772770024	NIHVXHZPCRQPES-IWSPIJDZSA-N	185.267	1.580	0	50	ADAA	
Cc1cc(C(N)=O)c2ccccc2n1	36641	GPTOAZYKFYMYMW-UHFFFAOYSA-N	186.214	1.642	0	50	ADAA	in-vitro
Cc1cc(C)nc(Cl)n1	1529072	RZVPFDOTMFYQHR-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	
Cc1ccc(CCN)cc1	1656334	VKJXAQYPOTYDLO-UHFFFAOYSA-N	135.210	1.496	0	50	ADAA	in-vitro
C[C@H](O)C1CCCC1	1700002	WPCMSUSLCWXTKB-LURJTMIESA-N	114.188	1.557	0	50	ADAA	in-vitro
O=S1(=O)C2CCCC1CCC2	1721988	ZGPMRVKNTCKLBF-UHFFFAOYSA-N	174.265	1.506	0	50	ADAA	
C[C@@H]1CCCCN1	2041084	NNWUEBIEOFQMSS-ZCFIWIBFSA-N	99.177	1.148	0	50	ADAA	endogenous,in-man
O=Cc1ccc(O)c(F)c1	2566026	QSBHJTCAPWOIIE-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
CC(C)OCC1CCNCC1	19514633	ZHMLFMJZFONRNC-UHFFFAOYSA-N	157.257	1.411	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@@H](c2ccccc2)C1	22638025	VRODIKIAQUNGJI-SECBINFHSA-N	191.186	1.589	0	50	ADAA	in-vitro
CCNCc1nc(C)c(C)n1C	22861661	QXMQBNIZENYLJN-UHFFFAOYSA-N	167.256	1.146	0	50	ADAA	
CCOC(=O)/C=C\c1ccccc1O	32137850	SRBYHEKXHQYMRN-FPLPWBNLSA-N	192.214	1.969	0	50	ADAA	
c1cc2c3c(ccc2[nH]1)OCCO3	34129873	IUAUCKUPPITNHN-UHFFFAOYSA-N	175.187	1.939	0	50	ADAA	
C[C@@H](C(=O)O)c1cccnc1	38972962	RVSGAPGURIPIFA-ZCFIWIBFSA-N	151.165	1.270	0	50	ADAA	in-vitro
Oc1nc(-c2ccccc2)ns1	39250744	RPGVJHOPAAGFGC-UHFFFAOYSA-N	178.216	1.911	0	50	ADAA	
CCOC(=O)c1cccc2c1CNC2	66055073	KUGFBSVSLMWHPZ-UHFFFAOYSA-N	191.230	1.467	0	50	ADAA	in-vitro
CN[C@@H](C)C(=O)c1cccc(OC)c1	71506325	VAVRRUJYUFACKA-QMMMGPOBSA-N	193.246	1.486	0	50	ADAA	in-vitro
COc1cc([C@@H](C)N)ccn1	83137666	FFQSFIMSXWJIAT-ZCFIWIBFSA-N	152.197	1.110	0	50	ADAA	in-vitro
CC1(CO)CN(c2ccc(F)cc2)C1	83255303	DMHBZKHOJFIBCO-UHFFFAOYSA-N	195.237	1.644	0	50	ADAA	in-vitro
COc1cccc2c1[C@@H](O)CCO2	98086059	DRMDNZOIPVJFPN-ZETCQYMHSA-N	180.203	1.511	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	100060831	LDUKQFUHJZHLRC-GRDBIXFFSA-N	150.221	1.579	0	50	ADAA	in-vitro
CC1(C)CCC[C@](O)(CO)C1	132891318	SHLQDPNJNLYDSM-SECBINFHSA-N	158.241	1.310	0	50	ADAA	
O=C(O)/C=C\[C@@H]1C[C@H]2C=C[C@H]1C2	135966904	PSQVRPSVCYLDTE-ANLAMEBASA-N	164.204	1.839	0	50	ADAA	
CCC(CC)[C@@H](OC)C(=O)O	147862212	AFVQODCOYMZPKD-SSDOTTSWSA-N	160.213	1.522	0	50	ADAA	
C[Si](C)(C)C1(C(N)=O)CCC1	169829283	PIOWEEQCYSAMNV-UHFFFAOYSA-N	171.316	1.734	0	50	ADAA	
CC(C)[C@](O)(C(=O)O)C(F)(F)F	259738995	NGFONSQDXLSELQ-YFKPBYRVSA-N	186.129	1.020	0	50	ADAA	
O[C@@H](c1ccccc1)C12CC(CN1)C2	521399777	LSSYNTLYVWMBAY-ZYXZCXLHSA-N	189.258	1.472	0	50	ADAA	
CC(C)=CCn1cnc(N)c1	685951081	IHKUNJBEEDTRJG-UHFFFAOYSA-N	151.213	1.432	0	50	ADAA	
N[C@@]12CCCC[C@H]1OCC2	950756193	VSAMTOREUSCWJH-HTQZYQBOSA-N	141.214	1.047	0	50	ADAA	
CC(C)(C)O[C@H]1C[C@@H](C(=O)O)C1	1536219926	XXQQDDXBUSNVBQ-KNVOCYPGSA-N	172.224	1.665	0	50	ADAA	
OCc1ncoc1-c1ccccc1	158678	LVHWTAMRDRDXJP-UHFFFAOYSA-N	175.187	1.834	0	50	ADAA	in-vitro
O=C1CCC(=O)[C@H]2CCCC[C@H]12	393189	ZLPBWAJPTCJOGV-YUMQZZPRSA-N	166.220	1.725	0	50	ADAA	
CC(=O)Nc1ccccc1O	404269	ADVGKWPZRIDURE-UHFFFAOYSA-N	151.165	1.351	0	50	ADAA	biogenic,in-vitro
Cc1cc(C)nc(N(C)C#N)n1	554693	PTFORXAXIDVQDW-UHFFFAOYSA-N	162.196	1.011	0	50	ADAA	
C1CSCS1	1733027	IMLSAISZLJGWPP-UHFFFAOYSA-N	106.215	1.424	0	50	ADAA	in-vitro
OCc1cccc2cc[nH]c12	2577868	UBJBKRMNBMMMHZ-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	in-vitro
O=C(N1CCCCC1)C(F)(F)F	3165531	BCJUMGSHTLYECD-UHFFFAOYSA-N	181.157	1.561	0	50	ADAA	in-vitro
C[C@H](N)Cc1cn2ccsc2n1	11628470	CBKBSKDIGTWNBO-LURJTMIESA-N	181.264	1.286	0	50	ADAA	in-vitro
Nc1ccc(-c2ncco2)cc1	35635896	SLLOVNWUCAZDJC-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
Clc1ccc2cn[nH]c2n1	38540592	NWYLBGYCSAJFCB-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=Cc1nc2cc(F)ccc2[nH]1	40448825	XTQRRWMIWMTBDL-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	in-vitro
COC(=O)[C@](C)(CO)c1ccccc1	43214822	SQYUNXUOZKVKPZ-LLVKDONJSA-N	194.230	1.110	0	50	ADAA	in-vitro
CC12CC(=O)CC1CC(=O)C2	44082570	RUFJRSLDDNHYIQ-UHFFFAOYSA-N	152.193	1.335	0	50	ADAA	
CNc1cc(C(=O)O)ccc1O	45930435	KVOIUNJFGINUSA-UHFFFAOYSA-N	167.164	1.132	0	50	ADAA	
CCCO[C@@H](C)c1nnc(N)s1	64038007	MTAVIBBZGKMHLR-YFKPBYRVSA-N	187.268	1.608	0	50	ADAA	
O=C1[C@H]2CC[C@H]3C(=O)[C@@H]4CC[C@@H]1[C@@H]4[C@H]23	104299459	LOBDTEAMNCFGCJ-JQRWTQJCSA-N	190.242	1.437	0	50	ADAA	
C[C@@H]1CC(=O)Nc2ncnc(Cl)c21	116800212	HGBDGFXWZDTFEB-SCSAIBSYSA-N	197.625	1.576	0	50	ADAA	in-vitro
Cc1cc(S(C)(=O)=O)cc(N)c1C	118898728	BGMSMXXAMQMAPG-UHFFFAOYSA-N	199.275	1.289	0	50	ADAA	in-vitro
OCC1(C2CC2)CC1	162175915	WEWRFBNQEVCIPF-UHFFFAOYSA-N	112.172	1.169	0	50	ADAA	
CCOC(=O)C1=C(N)CCCCC1	167054712	VPPALMOFQRWAKZ-UHFFFAOYSA-N	183.251	1.726	0	50	ADAA	
OCC1CC2(CC2)C1	167917065	ULFUPWUFXXHRDF-UHFFFAOYSA-N	112.172	1.169	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@H](C)[C@@H](NC)C1	215965479	NBOQWVLNNYXZDZ-AEJSXWLSSA-N	199.294	1.574	0	50	ADAA	
CCNc1ccc(C(=O)OC)cc1O	224681214	ZRMXHPDUWHZVLT-UHFFFAOYSA-N	195.218	1.611	0	50	ADAA	
Nc1c(O)ccnc1C(F)(F)F	238586571	UJLBWQRMWAZISG-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
C[C@H]1CNC[C@H](C)C1(F)F	258656867	ZYRQFDWQZXHTCE-WDSKDSINSA-N	149.184	1.497	0	50	ADAA	
CCOc1ncc(C)cc1O	261493389	ADBFEASSAKDBOZ-UHFFFAOYSA-N	153.181	1.494	0	50	ADAA	
CN(c1ncccc1F)[C@H]1CCOC1	336458100	NCWIBYRANYXINH-QMMMGPOBSA-N	196.225	1.446	0	50	ADAA	
NCC1(CO)C[C@@H]2CCC[C@H]2C1	1857779399	MKIDCPDAGGQJAM-IUCAKERBSA-N	169.268	1.134	0	50	ADAA	
C=CC(=O)N(CCO)[C@@H]1CCC[C@H]1C	1875378995	KASUCAARTTVZIT-NXEZZACHSA-N	197.278	1.182	0	50	ADAA	
Cc1nc(C)c(C)o1	3184	ZRLDBDZSLLGDOX-UHFFFAOYSA-N	111.144	1.600	0	50	ADAA	endogenous,in-man
Cc1cc2oc(=O)cc(C)c2c(=O)[nH]1	90297	TWDXOJOBVIGEOK-UHFFFAOYSA-N	191.186	1.098	0	50	ADAA	
COC(=O)c1cc(C)cs1	159997	YUJMWNYIBNSQPL-UHFFFAOYSA-N	156.206	1.843	0	50	ADAA	in-vitro
Nc1cc(F)c(F)c(F)c1F	388049	BEECAQIHCYTZHC-UHFFFAOYSA-N	165.089	1.825	0	50	ADAA	in-vitro
NCc1cc(F)cc(F)c1	403169	VJNGGOMRUHYAMC-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	
CC(=O)C(C)(C)Cl	1659967	FTJRNNIDCLELRD-UHFFFAOYSA-N	120.579	1.593	0	50	ADAA	
Fc1cccc(Cl)n1	2149727	LXOHKRGLGLETIJ-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
Nc1nc2c(s1)CCCCC2	2533979	RTUODTFOELDCNI-UHFFFAOYSA-N	168.265	1.994	0	50	ADAA	in-vitro
O=Cc1cnn(-c2ccc(F)cc2)c1	2559670	OTZFOHVFXOKYGB-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	in-vitro
CC[C@](C)(NN)c1ccccc1	19169215	HZGVKCYBKIJIRS-JTQLQIEISA-N	164.252	1.775	0	50	ADAA	
CN(C)CCN(C)Cc1cccs1	19606622	SYVFTXLJBDSUGQ-UHFFFAOYSA-N	198.335	1.742	0	50	ADAA	
Clc1ncnc2ncccc12	20282022	HJBCFHXEOPQFGF-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
CNCc1cccc2ccn(C)c12	26340350	JERMRTDADLXHSD-UHFFFAOYSA-N	174.247	1.898	0	50	ADAA	in-vitro
Cn1nc(C2CCC2)cc1N	36938149	JFBWXYNOWMHUAD-UHFFFAOYSA-N	151.213	1.270	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccn1	39241550	CPRVUFHSLSLFOF-AATRIKPKSA-N	163.176	1.268	0	50	ADAA	
CC1(C)CCC(=O)[C@@H]2O[C@@H]2C1	45071135	TXDAMPAYAKRLEZ-SFYZADRCSA-N	154.209	1.533	0	50	ADAA	
Cc1ccc([C@H]2CCC(=O)NC2)cc1	58520951	BBGFKPFHCUFMOW-NSHDSACASA-N	189.258	1.989	0	50	ADAA	
COc1ccn2ncc(C(=O)O)c2c1	71372376	MYQWMXXRZQCCHN-UHFFFAOYSA-N	192.174	1.041	0	50	ADAA	
NC(=O)Cc1c[nH]c2cccc(F)c12	86012948	DADPTACFXXNUHA-UHFFFAOYSA-N	192.193	1.335	0	50	ADAA	
Cc1cccc2c1CNC2=O	89210926	BXUBVWIYNGVGNT-UHFFFAOYSA-N	147.177	1.238	0	50	ADAA	in-vitro
CN(C)CCC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	100808937	OVVUOSUVIXQZRB-DCAQKATOSA-N	193.290	1.719	0	50	ADAA	
C[C@@H]1CCNCCC1(F)F	110916014	KSDBKSTXUKTKSC-ZCFIWIBFSA-N	149.184	1.641	0	50	ADAA	
CN[C@@H]1[C@H]2CCC[C@H]21	250764777	SFSMMUPBCGDAKQ-ZMONIFLSSA-N	111.188	1.004	0	50	ADAA	
CCCOc1ccc(O)cn1	261493679	GYIISTNRAAROPE-UHFFFAOYSA-N	153.181	1.576	0	50	ADAA	
C=CC(=O)N[C@H]1CSC1(C)C	307036958	XZGGQXFCSLWKAG-LURJTMIESA-N	171.265	1.183	0	50	ADAA	
COC(=O)[C@]1(CN)C[C@@H]1C(C)(C)C	601014811	QNWNDJOXPMDCNK-XCBNKYQSSA-N	185.267	1.171	0	50	ADAA	
OCc1ccnc(NC2CCC2)c1	606254164	DODBEGSETWAWDR-UHFFFAOYSA-N	178.235	1.538	0	50	ADAA	
CC(F)(F)c1ccc(N)nc1	1775955449	UVLUZJBAPLGYGY-UHFFFAOYSA-N	158.151	1.776	0	50	ADAA	
O=C(O)CCC(=O)c1cccs1	133392	ULJMYWHLMLRYSO-UHFFFAOYSA-N	184.216	1.796	0	50	ADAA	in-vitro
CC(=O)NCCc1ccccc1	163574	MODKMHXGCGKTLE-UHFFFAOYSA-N	163.220	1.365	0	50	ADAA	biogenic,in-vitro
O=C(O)CC(=O)Nc1ccccc1	230457	NOJXRHBIVBIMQY-UHFFFAOYSA-N	179.175	1.100	0	50	ADAA	in-vitro
CCOC(=O)COc1ccccc1O	283825	YFXKUZRPWHNNES-UHFFFAOYSA-N	196.202	1.334	0	50	ADAA	in-vitro
C[C@@H](COc1ccccc1)NCCO	3073124	RANHEEPQMBBPKB-JTQLQIEISA-N	195.262	1.036	0	50	ADAA	
COc1cc(C(=O)O)ccc1F	4255934	LWGCZCMLPRMKIZ-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
Cc1cnc(Br)n1C	4352757	CQONRJOUCSSFLX-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
CCCCc1cc(C(=O)O)[nH]n1	4386887	ZJTXSGLJNBAMJS-UHFFFAOYSA-N	168.196	1.451	0	50	ADAA	in-vivo
Cc1ccc2c(c1)[C@H](O)[C@H](N)CCO2	5440388	ZGNVTNRACNXYEB-KOLCDFICSA-N	193.246	1.138	0	50	ADAA	
Cc1cccc2[nH]c([C@@H](C)O)nc12	11735016	GTSGFORZWHBFHR-SSDOTTSWSA-N	176.219	1.925	0	50	ADAA	in-vitro
Cc1ccc2nc(CCO)[nH]c2c1	15635511	JCTXVOXHNXUCGG-UHFFFAOYSA-N	176.219	1.406	0	50	ADAA	in-vitro
CSc1ncnc2nc[nH]c12	18113502	UIJIQXGRFSPYQW-UHFFFAOYSA-N	166.209	1.075	0	50	ADAA	biogenic,world
CC(=O)CCn1ccnc1C	20439847	MRJRDSXSZGRGPA-UHFFFAOYSA-N	152.197	1.171	0	50	ADAA	in-vitro
Clc1ccc(NC2CC2)nn1	20545667	ZBFZCCNIZKJPEM-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	in-vitro
O=C1COCc2ccccc21	20975207	OYXTZAZUFUWSIR-UHFFFAOYSA-N	148.161	1.400	0	50	ADAA	in-vitro
OC[C@H]1CCCCCC[C@H]1O	34303162	FIIMYZAPDBDGHR-RKDXNWHRSA-N	158.241	1.310	0	50	ADAA	
NCCc1c(O)noc1-c1ccco1	34792388	OSALGMZBDFCSJY-UHFFFAOYSA-N	194.190	1.141	0	50	ADAA	
Brc1n[nH]c2ccncc12	35270070	NUCFNMOPTGEHQA-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Nc1ccccc1-c1cc(CO)n[nH]1	35323187	OEVHZSDDUAPTGG-UHFFFAOYSA-N	189.218	1.151	0	50	ADAA	in-vitro
Cn1ncc2ccc(CN)cc21	36533303	SCHZPLZUVGWXMA-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
Cc1c[nH]c(C(C)C)n1	38886271	VGUCJSBVDMSYSU-UHFFFAOYSA-N	124.187	1.842	0	50	ADAA	in-vitro
Nc1cnc2cc(F)ccc2c1	39088963	VWSBZKXHUMMXCN-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
Cc1nsc(Br)n1	39340641	LRFYFSQFLKUMEP-UHFFFAOYSA-N	179.042	1.609	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(C=O)n1	44138266	PILDWRGFGKVUSE-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	in-vitro
CC1(C(=O)O)CCSCC1	84325750	RQTKXRQKRYWHBE-UHFFFAOYSA-N	160.238	1.604	0	50	ADAA	in-vitro
O=Cc1cc(C(F)(F)F)c[nH]c1=O	95097499	RFGNOPWHPRCTPY-UHFFFAOYSA-N	191.108	1.206	0	50	ADAA	in-vitro
Cc1cnc2cccc(N)c2n1	139955857	TXZGIJQANGIGSE-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	
CNc1cccc(C(=O)OC)c1O	143013701	BABRGRHEVUTHMM-UHFFFAOYSA-N	181.191	1.221	0	50	ADAA	in-vitro
O=Cc1cccc2cc(C(=O)O)oc12	211756499	QHNMKCIHIVCQNX-UHFFFAOYSA-N	190.154	1.944	0	50	ADAA	
O=C(O)c1cnc(O)c2cccnc12	306819107	GOSHJKQNQAHLLX-UHFFFAOYSA-N	190.158	1.034	0	50	ADAA	
C=CC(=O)N[C@H]1CS[C@@H](C)C1	307576279	MTNDOHGMHHRTJS-NKWVEPMBSA-N	171.265	1.183	0	50	ADAA	
CN(C)c1ccc([S@](C)(=N)=O)cc1	536948620	QNLKOBPMWNOTLE-CYBMUJFWSA-N	198.291	1.788	0	50	ADAA	in-vitro
CC(C)(C(=O)O)n1ccc(C2CC2)n1	1772716031	JGUQYXGLCVMFLA-UHFFFAOYSA-N	194.234	1.580	0	50	ADAA	
CC(C)(F)[C@@](C)(F)C(=O)O	1772716616	JHZYGWWMPWUQND-LURJTMIESA-N	152.140	1.547	0	50	ADAA	
Cc1cc(N)c(N)cc1Cl	153342	HOFKXNBVTNUDSH-UHFFFAOYSA-N	156.616	1.813	0	50	ADAA	in-vitro
CC(=O)c1c(O)cccc1O	157768	YPTJKHVBDCRKNF-UHFFFAOYSA-N	152.149	1.300	0	50	ADAA	endogenous,in-man
COc1ccc2c(c1OC)C(=O)OC2	161294	ORFFGRQMMWVHIB-UHFFFAOYSA-N	194.186	1.374	0	50	ADAA	endogenous,in-man
CC1(C)C[C@H](C(=O)O)CCO1	323259	GRROPKFZKZZTQE-ZCFIWIBFSA-N	158.197	1.276	0	50	ADAA	biogenic,in-vitro
CC[C@H](C)CC(=O)O	391784	IGIDLTISMCAULB-YFKPBYRVSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
C1=CC[C@H](C2OCCO2)CC1	392633	FCINGSWWEWVBLT-QMMMGPOBSA-N	154.209	1.716	0	50	ADAA	
OCc1cccc(Cl)c1F	2382236	SSCVUXTVZOTMJU-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	
FC[C@@H](F)C(F)(F)F	2560303	ZDCWZRQSHBQRGN-UWTATZPHSA-N	134.047	1.856	0	50	ADAA	
COc1cc(OC)c(Cl)cc1N	2571416	OLCMNCWEUMBNIS-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	
Cc1cc(C)cc(CC(=O)O)c1	2572191	HDNBKTWQBJJYPD-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@H](F)C1	2598934	SUECTKVSIDXQQE-ZETCQYMHSA-N	189.230	1.965	0	50	ADAA	
Nc1cc(C(F)(F)F)ccc1O	3888841	BHTKIYIEMXRHGL-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	in-vitro
Cc1cccc(-c2cc(N)[nH]n2)c1	4234694	KRRSPSCILJPKSA-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
COc1cc(C)nc(Cl)n1	12654451	HBGCZKKCKKDPOI-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	in-vitro
NCC1CCN(C2CCCCC2)CC1	12953701	ASZYPKIPAOTWDA-UHFFFAOYSA-N	196.338	1.990	0	50	ADAA	in-vitro
NCC[C@@H]1C[C@@H]2C=C[C@H]1C2	18620578	IGRYFUUCWNBVDN-HRDYMLBCSA-N	137.226	1.547	0	50	ADAA	
Oc1ccc(C[C@@H]2CCCNC2)cc1	32099137	VJHMLHKDZVTNDZ-NSHDSACASA-N	191.274	1.934	0	50	ADAA	in-vitro
CC(=O)c1ccc(Cl)nn1	64033432	FSVMLIDYMQRPDD-UHFFFAOYSA-N	156.572	1.333	0	50	ADAA	in-vitro
CC1(C)OC(=O)[C@H]2C[C@@]21C	101043262	AQSFHZUKVHTJIF-XRGYYRRGSA-N	140.182	1.348	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H](N)CCF	123671203	OUMNWHCMKSTYMF-LURJTMIESA-N	177.219	1.015	0	50	ADAA	
O=C1CCN1c1ccc(O)cc1	168507866	ZFPKIQYKTUWFAQ-UHFFFAOYSA-N	163.176	1.129	0	50	ADAA	
C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)C1CC1	225197728	QYDSULBYJDWSJL-MRTMQBJTSA-N	181.279	1.899	0	50	ADAA	
COc1ccnc(N)c1C(F)(F)F	238385112	QHBHYHPFYCZMDB-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
O=C(O)Cc1ncccc1C1CC1	255189122	NWTJLGUJYFNTNT-UHFFFAOYSA-N	177.203	1.586	0	50	ADAA	
CC(C)(CN)C1=CCOCC1	258419858	BUKWTMMHFLDRGS-UHFFFAOYSA-N	155.241	1.318	0	50	ADAA	
CC(C)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1	652515072	NQONGNZUCFSULT-VHSXEESVSA-N	197.278	1.437	0	50	ADAA	
C=CC(=O)N[C@H](CC)[C@H]1CCCCO1	1353216742	VHEQDPLVSXVGHP-NXEZZACHSA-N	197.278	1.636	0	50	ADAA	
Cc1ccc2c(c1)C=NS(=O)(=O)O2	1565504927	PKVLIZWFWZAIQC-UHFFFAOYSA-N	197.215	1.051	0	50	ADAA	
CC[C@H](C)C(=O)O	391203	WLAMNBDJUVNPJU-BYPYZUCNSA-N	102.133	1.117	0	50	ADAA	endogenous,in-man
Nc1cc(F)c(O)c(F)c1	2243353	RFEOSYDHBGPXCU-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
Nc1cccc2cc[nH]c12	2389399	WTFWZOSMUGZKNZ-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](O)C1	5735728	VEALHWXMCIRWGC-RITPCOANSA-N	100.161	1.167	0	50	ADAA	in-vitro
Cn1nc(C=O)cc1-c1ccco1	12370332	KKYBQGWJSPHUED-UHFFFAOYSA-N	176.175	1.493	0	50	ADAA	
CNCc1nc2ccccc2o1	14988211	NFGYJXAQDDQWIQ-UHFFFAOYSA-N	162.192	1.547	0	50	ADAA	in-vitro
c1cncc([C@H]2CNCCS2)c1	15020697	BMYYUGOVEFECNJ-SECBINFHSA-N	180.276	1.459	0	50	ADAA	
COCCOc1ccccc1CN	19277649	MQPPRLDARZKFDV-UHFFFAOYSA-N	181.235	1.171	0	50	ADAA	in-vitro
CN1Cc2ccccc2C[C@@H]1CN	23093521	ABHNZPJDOXSKGF-LLVKDONJSA-N	176.263	1.002	0	50	ADAA	
O=Cc1cccc2cn[nH]c12	35569702	WSCAEUWXSVHQJM-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CC(C)Oc1cc(Cl)nc(N)n1	40457262	ARASNEQOASNLGD-UHFFFAOYSA-N	187.630	1.499	0	50	ADAA	in-vitro
CCC[C@H]1CN2CCC[C@H]2CN1	66346804	AEMSRNHLEUPYQI-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	
C1CN(CC2CC2)C[C@]2(C1)CCNC2	72133001	DLWWPZKVOAYCLY-GFCCVEGCSA-N	194.322	1.472	0	50	ADAA	
OCc1ncc(Cl)cc1F	91692942	YAQXGUYPYJOOJC-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
CN1CCC(N2CCCCCC2)CC1	95629623	IHQTYZLQSLQCQJ-UHFFFAOYSA-N	196.338	1.957	0	50	ADAA	
O=C1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	100490099	UCWKJFXRPXCVCD-BGZDPUMWSA-N	148.205	1.788	0	50	ADAA	
COc1ccc2ncoc2c1	114858024	FKYKJYSYSGEDCG-UHFFFAOYSA-N	149.149	1.836	0	50	ADAA	
O=c1nc(S)[nH]c2cc(F)ccc12	160205365	HWZRNSQRXUCWEN-UHFFFAOYSA-N	196.206	1.351	0	50	ADAA	
Cc1cc(O)cc(=O)n1C1CCCC1	170626165	QWNYWHHIWJZUSN-UHFFFAOYSA-N	193.246	1.977	0	50	ADAA	
Nc1c(F)ccnc1C(F)(F)F	238570321	NHGZTPQFEVXKEA-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
C[C@@H](CO)NC(=O)OC1CCCC1	241588545	PDZAFXJHUFMASH-ZETCQYMHSA-N	187.239	1.036	0	50	ADAA	
O=C1O[C@H]2[C@H]3c4ccccc4[C@@H]4[C@H]([C@@H]13)[C@H]42	247827973	JSSSVTCBLRSVRK-VXXUGFECSA-N	198.221	1.669	0	50	ADAA	
C[C@H](O)[C@@H]1[C@H]2CCC[C@H]21	253054653	YEZCKLBQWBGJHB-RULNZFCNSA-N	126.199	1.413	0	50	ADAA	
O=C(O)C1CC(c2ccc(O)cc2)C1	257822544	GIDWAQPTNQWOME-UHFFFAOYSA-N	192.214	1.970	0	50	ADAA	
CC1(C)CCC[C@@H](C(=O)O)O1	306348116	RYHARPPCXMGMSA-LURJTMIESA-N	158.197	1.419	0	50	ADAA	
Cc1nccc(N2CCC[C@@H]2CF)n1	335928053	LKLBYFUISFLTNG-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
N=C(Cc1ccc(Cl)nc1)NO	958528272	ZTAKMGWTHCCKKQ-UHFFFAOYSA-N	185.614	1.234	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2[C@H]1C2(F)F	1772715826	WGLFEUAWPWVCGR-WDCZJNDASA-N	162.135	1.362	0	50	ADAA	
CN[C@H]1C[C@H]2C[C@@H](N(C)C)C[C@H]2C1	1800413262	FAUSVNSPNURWKV-DTIDVZRVSA-N	182.311	1.325	0	50	ADAA	
Cc1ncc(Cl)c(C(=O)O)n1	39493	WKVFRUIYIXKKFO-UHFFFAOYSA-N	172.571	1.137	0	50	ADAA	in-vitro
Nc1ccc(C(F)(F)F)cc1N	92915	RQWJHUJJBYMJMN-UHFFFAOYSA-N	176.141	1.870	0	50	ADAA	in-vitro
Nc1nnc(-c2ccccc2O)s1	108522	HZGMYJKHGDYTGS-UHFFFAOYSA-N	193.231	1.493	0	50	ADAA	
COC(=O)c1ccc(F)c(F)c1	166795	DWRVHDWKWKFSAI-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	in-vitro
Cc1nc2cc(N)ccc2o1	169577	FECYTFWPNCBIHC-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
C=CN1C(=O)N[C@](C)(CC(C)C)C1=O	394000	LPFQBHAIPUIVOA-SNVBAGLBSA-N	196.250	1.487	0	50	ADAA	
CCCCCCOCCOCCO	1596061	GZMAAYIALGURDQ-UHFFFAOYSA-N	190.283	1.592	0	50	ADAA	in-vitro
CC[C@H](C)CO	2040993	QPRQEDXDYOZYLA-YFKPBYRVSA-N	88.150	1.025	0	50	ADAA	endogenous,in-man
COc1c(O)cc(C)c(O)c1OC	2566114	DSBZYDDWLLIJJS-UHFFFAOYSA-N	184.191	1.423	0	50	ADAA	in-vitro
O=C(O)CNc1cccc(Cl)c1	2578518	KZXFAYGKDCLTER-UHFFFAOYSA-N	185.610	1.837	0	50	ADAA	
CC(C)CCON=O	3830220	OWFXIOWLTKNBAP-UHFFFAOYSA-N	117.148	1.731	0	50	ADAA	world
CC(C)NC(C)C	4674523	UAOMVDZJSHZZME-UHFFFAOYSA-N	101.193	1.393	0	50	ADAA	in-man
COc1ccc(CC(C)(C)N)cc1	5357251	DUMKDWRRTLFHTA-UHFFFAOYSA-N	179.263	1.975	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1cccs1	5908198	HAQTVYDMTSBENX-MRVPVSSYSA-N	185.292	1.609	0	50	ADAA	
CNCCc1ccc(F)cc1	5996382	NCBPDSPIVAMJIT-UHFFFAOYSA-N	153.200	1.588	0	50	ADAA	in-vitro
c1ccc(C[C@H]2CN2)cc1	6096624	LKQAJXTWYDNYHK-VIFPVBQESA-N	133.194	1.201	0	50	ADAA	in-vitro
Cc1nc([C@H](C)N)sc1C	11631704	VZQYBPGNBCABSI-BYPYZUCNSA-N	156.254	1.780	0	50	ADAA	
CC1CCN(CCCC(=O)O)CC1	11863606	NFINUZCPZMEZBQ-UHFFFAOYSA-N	185.267	1.583	0	50	ADAA	
CNCc1cc(-c2cccnc2)no1	19089224	YMWXTMATHLCGJC-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	in-vitro
CC(C)Cc1noc([C@@H](C)N)n1	19089578	UADCXLYXFTVSFE-ZCFIWIBFSA-N	169.228	1.288	0	50	ADAA	
Cc1cn2ccc(C(=O)O)cc2n1	31974013	DWVHZFMXMRNERX-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
CCc1nc(-c2ccc(N)cc2)no1	32918200	GBCCZEVTBFBSTB-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	
CCOC(=O)C[C@H](C)C(C)=O	34386748	HYMVBRIEVYRZIE-LURJTMIESA-N	158.197	1.165	0	50	ADAA	
CC[C@H](O)CCCCC(C)=O	43763183	HTACCRBVBNKVCW-VIFPVBQESA-N	158.241	1.907	0	50	ADAA	
Cc1n[nH]c2cc(Cl)ncc12	85224529	CAPLCWVKASZURS-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
C#CCCC[C@H]1CCC(=O)CC1=O	101793931	UNMICBPHYXLMRA-VIFPVBQESA-N	178.231	1.728	0	50	ADAA	in-vitro
Cc1cc(C)c(CO)c(C)n1	231542373	XNHRGDXBBBYODI-UHFFFAOYSA-N	151.209	1.499	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1O)CCC2	238658772	SFJUTOQJGSMBIZ-UHFFFAOYSA-N	178.187	1.579	0	50	ADAA	
COC(=O)C[C@H]1CCSC1	259610277	DWECYGZJPLXLFI-ZCFIWIBFSA-N	160.238	1.303	0	50	ADAA	
FC1=CCCN(CC2=CCCOC2)C1	335249622	NKIRRAUWTPQIJH-UHFFFAOYSA-N	197.253	1.892	0	50	ADAA	
C[C@@H](N)C12CCC(CC1)C2	642821046	QCSSIIWILLHOHY-AFPNSQJFSA-N	139.242	1.914	0	50	ADAA	
C=CC(=O)Nc1nccc(C2CC2)n1	863970463	LSHQJEPGRHAMKG-UHFFFAOYSA-N	189.218	1.479	0	50	ADAA	
Cc1cc(O)c(-c2ccn[nH]2)c(=O)o1	75847	PTFCNBWCZAMULF-UHFFFAOYSA-N	192.174	1.044	0	50	ADAA	
COC(=O)c1sccc1NC(C)=O	140683	VVGYLIJOPUUXJN-UHFFFAOYSA-N	199.231	1.493	0	50	ADAA	in-vitro
C[C@H]1NC(=O)COc2ccccc21	389104	YAFLPNFNQMDCIO-SSDOTTSWSA-N	177.203	1.256	0	50	ADAA	
CC(C)(O)C(=O)c1ccccc1	395568	XMLYCEVDHLAQEL-UHFFFAOYSA-N	164.204	1.640	0	50	ADAA	in-vitro
COC(=O)Nc1ccccc1OC	396562	MDPQDILMAPHQQT-UHFFFAOYSA-N	181.191	1.874	0	50	ADAA	
COc1cccc(OC)c1N	1676360	HQBJSEKQNRSDAZ-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	in-vitro
O=C(O)c1cc(-n2cccc2)ccn1	2456188	WGDPWMLPQRTMBY-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
COc1ccc(Cl)cc1CN	2524606	GIGGUFCYUVFLJZ-UHFFFAOYSA-N	171.627	1.807	0	50	ADAA	in-vitro
COc1ccc(C)cc1C=O	2581184	CJVIGQCGJUDKOE-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
OC[C@H]1CCN(Cc2ccccc2)C1	4202932	QPQQBJDSKDWQMJ-LBPRGKRZSA-N	191.274	1.501	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)(C)C)on1	4235111	CQDWJFBDDMURCZ-UHFFFAOYSA-N	183.207	1.759	0	50	ADAA	in-vitro
Cc1ccc2c(c1)C[C@@H](C(=O)O)N2	19088648	OSIPNOMHRFQTHA-VIFPVBQESA-N	177.203	1.416	0	50	ADAA	in-vitro
O=c1[nH]c2cccc3c2n1CCC3	32006738	JAUCRHRLZUYTIB-UHFFFAOYSA-N	174.203	1.276	0	50	ADAA	in-vitro
C[C@@]12CC[C@@H](C[C@H]1N)C2	34115128	AULUBMWNGZONOY-RNJXMRFFSA-N	125.215	1.524	0	50	ADAA	
COC(=O)c1cnn2cccc(C)c12	34333782	BXXFZZDNUCSIIN-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
O=S(=O)(c1ccccc1)C(F)F	36456168	LRHDNAVPELLXDL-UHFFFAOYSA-N	192.186	1.683	0	50	ADAA	in-vitro
COC(=O)[C@H](N)[C@H](C)c1ccccc1	41046465	ZJFJLPKBPJMENH-PSASIEDQSA-N	193.246	1.290	0	50	ADAA	biogenic
CCC[C@H](C)CC(C(=O)O)C(=O)O	44126820	LKNWVWHIXKBEOZ-LURJTMIESA-N	188.223	1.598	0	50	ADAA	
Cc1[nH]c(=O)ccc1Cl	45787090	KKBQGGMFFZSBLA-UHFFFAOYSA-N	143.573	1.337	0	50	ADAA	in-vitro
O=Cc1nc2c(cc1Cl)OCCO2	66054466	NKLCPPLXAPBCNM-UHFFFAOYSA-N	199.593	1.319	0	50	ADAA	in-vitro
CC[C@H]1CN2CC[C@H]1C[C@@H]2CO	71772084	CWZWBZXPEJJRSS-LPEHRKFASA-N	169.268	1.099	0	50	ADAA	
COc1nc2ccccc2cc1O	149317216	QXDRMJDYUSTKQT-UHFFFAOYSA-N	175.187	1.949	0	50	ADAA	
NCCc1noc2cc(F)ccc12	212848903	ZXCMMWNPZOINLA-UHFFFAOYSA-N	180.182	1.468	0	50	ADAA	
CNC(=O)[C@@H](N)CCC1CCCCC1	221275617	JSTGCBMHBSGFKS-JTQLQIEISA-N	198.310	1.420	0	50	ADAA	
COc1cnc2c(c1)CCCN2	225520714	YBTAVFRLOHQFEL-UHFFFAOYSA-N	164.208	1.448	0	50	ADAA	
CC(C)=CC(=O)Nc1nc(C)n(C)n1	253418769	YAEUSGQLFCQKLA-UHFFFAOYSA-N	194.238	1.028	0	50	ADAA	
N=[S@@]1(=O)CCc2ccccc21	584879891	AZSHKZOCPXDJLI-LLVKDONJSA-N	167.233	1.648	0	50	ADAA	in-vitro
CC1(C)C[C@H]1C(=O)NCc1ccno1	758536959	BZPPSZKNXQIUKV-QMMMGPOBSA-N	194.234	1.337	0	50	ADAA	
O=Cc1c[nH]c2ccccc12	87959	OLNJUISKUQQNIM-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	endogenous,in-man
Oc1ccccc1N1CCOCC1	164280	VMPYFWTYGZZUMY-UHFFFAOYSA-N	179.219	1.229	0	50	ADAA	in-vitro
COc1ccsc1C=O	334484	KGJDTMQUUPIAEF-UHFFFAOYSA-N	142.179	1.569	0	50	ADAA	
CC(=O)NC1CCCCC1	388912	WRAGCBBWIYQMRF-UHFFFAOYSA-N	141.214	1.455	0	50	ADAA	
COC(=O)CC[C@@H]1CCC[C@@H](C)C1=O	401960	AMBRDGCMBMLDHE-BDAKNGLRSA-N	198.262	1.945	0	50	ADAA	
NC12CC3CC(CC(C3)C1)C2	968256	DKNWSYNQZKUICI-UHFFFAOYSA-N	151.253	1.914	0	50	ADAA	fda
CCOC(=O)[C@H]1CCC[C@@H](N)C1	1668085	VALZPPHHDRBGHU-JGVFFNPUSA-N	171.240	1.067	0	50	ADAA	in-vitro
CNCCc1ccc2c(c1)OCO2	1846204	OPJOMVMFYOUDPK-UHFFFAOYSA-N	179.219	1.177	0	50	ADAA	in-man
COc1ccc(N)c(F)c1	2382629	YWUVOJJHVFLNJA-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
O=C(O)c1ccc(SCCO)cc1	2571737	NMWAITMVPVIPGG-UHFFFAOYSA-N	198.243	1.469	0	50	ADAA	in-vitro
COc1ccc(OC)c(F)c1	2584336	WNCYZVMZKSOPMU-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
Cc1n[nH]cc1Br	5424919	IXQPRETWBGVNPJ-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	
CCOC(=O)c1cc(F)ccc1O	15446181	UBKHMRMAZCHHDV-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	
COc1cc(F)ccc1N	16159540	BNRRMRUVYDETQC-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
O=C1CCN(c2ccc(F)cc2)C1	19090414	AJNISUOPOAVWCL-UHFFFAOYSA-N	179.194	1.605	0	50	ADAA	in-vitro
CCNC(CC)CC	19091338	BWDGPBXONNMLIO-UHFFFAOYSA-N	115.220	1.785	0	50	ADAA	in-vitro
C1CCC2(C1)CNC2	20368934	PSNDWZOXFDKLLH-UHFFFAOYSA-N	111.188	1.150	0	50	ADAA	in-vitro
CCNc1ccc(C(=O)OC)cc1N	39084003	ZDKQABRPOCPNBI-UHFFFAOYSA-N	194.234	1.487	0	50	ADAA	in-vitro
Fc1ccc2c(c1)CNCCO2	49453804	MBGJLGVSYZIMCV-UHFFFAOYSA-N	167.183	1.308	0	50	ADAA	in-vitro
Cn1nc(C(F)(F)F)cc1C=O	75844308	CADUHCIARDLTEA-UHFFFAOYSA-N	178.113	1.251	0	50	ADAA	in-vitro
Nc1ccc(-c2cc(CO)on2)cc1	82048563	VNXXPOJYMSSBIO-UHFFFAOYSA-N	190.202	1.416	0	50	ADAA	in-vitro
O=C1COc2c(ccnc2Cl)N1	91692847	FHNIOFLISORNMS-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	in-vitro
CCOC(=O)/C=C/C1CCOCC1	118567603	LLRZTGSOBOFVQO-ONEGZZNKSA-N	184.235	1.532	0	50	ADAA	in-vitro
C[C@@H](C(=O)O)n1cnc2ccccc21	169616122	KPWHLUYPAQJXFJ-ZETCQYMHSA-N	190.202	1.682	0	50	ADAA	in-vitro
N[C@@]12CCCC[C@H]1C2	211960890	UDJSTQSIBVOCMJ-NKWVEPMBSA-N	111.188	1.278	0	50	ADAA	in-vitro
Clc1cnc(N2CCCC2)cn1	238556039	LFXGYPKHVADURD-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	
C1CC(C[C@@H]2COCCN2)C1	238854960	PWWROMHJUXFNFT-SECBINFHSA-N	155.241	1.165	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]4[C@@H]2[C@H]2[C@@H]1[C@@H]3[C@@]42C	253493358	TUDZCRFMQVVCSI-LGDFDCLESA-N	190.242	1.306	0	50	ADAA	
COc1cccc2c(CCN)c[nH]c12	52443	ZUJIGHUQQNOCAM-UHFFFAOYSA-N	190.246	1.678	0	50	ADAA	in-vitro
O=C(O)c1cnc2ccccc2n1	158579	UPUZGXILYFKSGE-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
Cc1cccc(NC(=S)NN)c1	164197	JDWNBXPSQBZKSC-UHFFFAOYSA-N	181.264	1.155	0	50	ADAA	
COc1cccc2c1CCC2=O	395531	BTYSYELHQDGJAB-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	in-vitro
C1CC[C@H]2CNC[C@H]2C1	1622139	ODSNARDHJFFSRH-OCAPTIKFSA-N	125.215	1.396	0	50	ADAA	in-vitro
CN(C)CC[C@H]1CCCCN1	1655612	VQWPLEFSACXKNE-SECBINFHSA-N	156.273	1.080	0	50	ADAA	in-vitro
O=C1CCC[C@H]2C[C@H]12	1722319	CINFRRXNDRBHMD-WDSKDSINSA-N	110.156	1.376	0	50	ADAA	in-vitro
COC(OC)c1ccc(CO)cc1	2387354	QUWDMLYTJRQRRO-UHFFFAOYSA-N	182.219	1.470	0	50	ADAA	in-vitro
Cc1onc(N)c1Br	2510208	JEZOZNWEHSNXPQ-UHFFFAOYSA-N	177.001	1.328	0	50	ADAA	in-vitro
COc1cc(F)ccc1F	2584353	HUDMAQLYMUKZOZ-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	
CNc1nc(Cl)nc2[nH]cnc12	4429067	RIAVUEFUPHOGJY-UHFFFAOYSA-N	183.602	1.048	0	50	ADAA	in-vivo
CC(=O)CC(=O)N1[C@@H](C)CCC[C@@H]1C	4578697	CTCYPVYXWWAIJW-IUCAKERBSA-N	197.278	1.755	0	50	ADAA	
[O-][n+]1ccc(C(F)(F)F)cc1	6091543	WDUUZHQOZHEULL-UHFFFAOYSA-N	163.098	1.339	0	50	ADAA	
CNC(=O)c1cccc(F)c1	6792454	AOSZITJMCUMUCD-UHFFFAOYSA-N	153.156	1.185	0	50	ADAA	in-vitro
O=C(O)[C@H]1Cc2ccccc2S1	9953720	GSCAVDGYZRSZJS-MRVPVSSYSA-N	180.228	1.788	0	50	ADAA	in-vitro
O=C1COc2cc(Cl)ccc2N1	12375110	QGHYYLMIQSZWAX-UHFFFAOYSA-N	183.594	1.671	0	50	ADAA	in-vitro
COc1ccc2c(c1)CNC2	16698117	BNBIUUBEQGUPJK-UHFFFAOYSA-N	149.193	1.298	0	50	ADAA	in-vitro
OCC1(F)CCCCC1	20358127	CLRVUZYFZVVVBC-UHFFFAOYSA-N	132.178	1.651	0	50	ADAA	in-vitro
NCc1nc(Br)cs1	35269696	TWNJOLKBUQYMEW-UHFFFAOYSA-N	193.069	1.364	0	50	ADAA	in-vitro
C1CN[C@@H]2CC[C@@H]3NCCC[C@@H]3[C@@H]2C1	44831010	SAJIWHKJMCWNFA-IWDIQUIJSA-N	194.322	1.517	0	50	ADAA	
O=c1cc(O)cc(C(F)(F)F)[nH]1	85221552	HMNGHOZGHIWTLQ-UHFFFAOYSA-N	179.097	1.099	0	50	ADAA	
CC(=O)Oc1cccc(C(N)=S)c1	85999875	CAPKFWIUCPAHNC-UHFFFAOYSA-N	195.243	1.246	0	50	ADAA	
O=C1NCCc2nc(Cl)ccc21	95642688	CAXRNOBCSUDRMU-UHFFFAOYSA-N	182.610	1.021	0	50	ADAA	
[O]N1C2CC3CC(C2)CC1C3	103617146	BCJCJALHNXSXKE-UHFFFAOYSA-N	152.217	1.595	0	50	ADAA	
C[C@]1(C(=O)O)CCC[C@@H](C(=O)O)C1	114319927	VGMTUHUUJVRBPS-MUWHJKNJSA-N	186.207	1.352	0	50	ADAA	
NC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12	584880012	VRYHORZDVRCACJ-OFPUPOEVSA-N	137.226	1.237	0	50	ADAA	
N[C@H]1c2ccccc2OC[C@@H]1F	675050231	MGFGFSCWOZJNGM-CBAPKCEASA-N	167.183	1.417	0	50	ADAA	
CC(=O)[C@H]1COc2ccc(F)cc2C1	675063695	KWIZUKLIJRLEDD-SECBINFHSA-N	194.205	1.966	0	50	ADAA	
CCc1nnc2n1CC(C)(C)CC2	952880271	JRYKETKSRPJSGM-UHFFFAOYSA-N	179.267	1.813	0	50	ADAA	
CN1CC2(CCC2)CC[C@@H]1CN	1535543713	QEYANOSVHJLLDU-SECBINFHSA-N	168.284	1.210	0	50	ADAA	
CN(C)C[C@H]1CCCSC1	2325759588	GIRMARMGZGYSQM-MRVPVSSYSA-N	159.298	1.691	0	50	ADAA	
O=C(O)[C@@H]1CS[C@H](c2ccco2)N1	138351	VYGBVPOHBURDGB-CAHLUQPWSA-N	199.231	1.068	0	50	ADAA	biogenic
OCc1ccc2occc2c1	158635	XSLXZYDPOMAXTM-UHFFFAOYSA-N	148.161	1.925	0	50	ADAA	in-vitro
OCc1c[nH]c2ccccc12	158743	IVYPNXXAYMYVSP-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	investigational,metabolite
CON(C)C(=O)c1ccccc1	389652	UKERDACREYXSIV-UHFFFAOYSA-N	165.192	1.320	0	50	ADAA	in-vitro
NCCc1c[nH]c2cc(F)ccc12	402912	BQTOKMYKZPCPRW-UHFFFAOYSA-N	178.210	1.808	0	50	ADAA	biogenic,in-vitro
CC(C)N(CCCCO)C(C)C	1700379	UAACPUXQSNTFKD-UHFFFAOYSA-N	173.300	1.878	0	50	ADAA	in-vitro
NC(=O)C(F)(F)c1ccccc1	1703101	QASPDCZPPDUIIE-UHFFFAOYSA-N	171.146	1.264	0	50	ADAA	in-vitro
Cc1cc(O)cc(C)c1C=O	2566090	XXTRGLCPRZQPHJ-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
COc1ccc(NN)cc1Cl	3676536	GJUNJVKCSTWNJG-UHFFFAOYSA-N	172.615	1.634	0	50	ADAA	in-vitro
Cc1ccc2n1CCN[C@@H]2C	3886936	FHVWOMCSCGPZSD-MRVPVSSYSA-N	150.225	1.461	0	50	ADAA	
C/C=C\CCCCO	4533109	ZUHYIBBOAOBYDJ-IHWYPQMZSA-N	114.188	1.725	0	50	ADAA	
C[C@H](O)CNCc1ccccc1	4769347	IVPPRWDCTCLFSP-VIFPVBQESA-N	165.236	1.157	0	50	ADAA	in-vitro
CCOC(=O)C(=O)C1CCCC1	19090536	WOJWUNMAGJRHCD-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	
COc1ccc(NCCN)cc1	19737064	LOEIZBNJCZKXFJ-UHFFFAOYSA-N	166.224	1.066	0	50	ADAA	in-vitro
Cc1cnn(C(C)C)c1N	20578751	JWPNXAXDFINCDT-UHFFFAOYSA-N	139.202	1.355	0	50	ADAA	in-vitro
NC[C@@H]1CCc2ccccc21	24316917	QBHALBZXAXQBOY-VIFPVBQESA-N	147.221	1.675	0	50	ADAA	in-vitro
N[C@H]1C[C@H]1c1ccc(F)cc1	32005674	GTYFDGYGRFJTKJ-IUCAKERBSA-N	151.184	1.640	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCc2ccccc2O1	34589895	CLPFQFDVPGZONF-SNVBAGLBSA-N	192.214	1.553	0	50	ADAA	in-vitro
COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2	35100099	VZGCCIGVKNJKQR-YIZRAAEISA-N	168.236	1.986	0	50	ADAA	
Clc1cncc2nccn12	66322882	ORPGZTZXVOKJHD-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
Cc1nn(C)c2c1[C@@H](N)CCC2	72415904	ZRQPINQCQSODAK-ZETCQYMHSA-N	165.240	1.065	0	50	ADAA	
CCOC(=O)c1nc(CC)c[nH]1	91301331	QFBQZDDWPFZPSS-UHFFFAOYSA-N	168.196	1.149	0	50	ADAA	
NC(=O)c1ccc2c(c1)[C@@H]1C[C@@H]3[C@@H]2[C@H]31	101037267	IPOLIFSEIXTGBB-ZDCRXTMVSA-N	185.226	1.616	0	50	ADAA	
Cc1cnc2sc(N)nc2c1	144354519	WXKULWNBIKFVMV-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	
CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	225229887	RUDKCORIQCKKBA-DMLMCSCLSA-N	181.279	1.947	0	50	ADAA	
CC(C)Cn1nccc1[C@@H]1C[C@H]1N	242750572	ZTSPCCAEFYEOOI-RKDXNWHRSA-N	179.267	1.354	0	50	ADAA	
O[C@@H]1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	248071355	YCNFZNZETPWUPW-JDDHQFAOSA-N	148.205	1.355	0	50	ADAA	
C=CC(=O)N[C@H]1CSC[C@@H]1C	306574058	IODPAYYAYMCSGF-BQBZGAKWSA-N	171.265	1.040	0	50	ADAA	
C=CC(=O)N1C[C@H]2CCCC[C@H]2C1	306602613	LTOLHQJHOBICTQ-AOOOYVTPSA-N	179.263	1.821	0	50	ADAA	
CCNc1ncc(C(F)F)cn1	336186955	IGBBZGXPWJUHBG-UHFFFAOYSA-N	173.166	1.846	0	50	ADAA	
c1c(C2CCC2)n[nH]c1CNC1CC1	379043749	DJDGQKRBVYIAKA-UHFFFAOYSA-N	191.278	1.929	0	50	ADAA	
C[C@H]1C(=O)NC(=O)N1c1ccccc1	78211	ZCAXVIHEALTJJY-ZETCQYMHSA-N	190.202	1.131	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1ccc(F)cc1F	156988	RRRQFGNNRJHLNV-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	in-vitro
C1CC[C@@H](OC[C@@H]2CCCO2)OC1	391944	XXNUDHUOMVIIFN-VHSXEESVSA-N	186.251	1.709	0	50	ADAA	
COC(C[C@H](C)OC)OC	404442	OMAKZNALRADTRX-LURJTMIESA-N	148.202	1.030	0	50	ADAA	
CC(=O)Cc1ccco1	1583724	IQOJTGSBENZIOL-UHFFFAOYSA-N	124.139	1.411	0	50	ADAA	endogenous,in-man
COC(=O)C(C)(C)Br	1599529	PQUSVJVVRXWKDG-UHFFFAOYSA-N	181.029	1.333	0	50	ADAA	in-vitro
CCP(=O)(OC)OC	2169872	YHQMSHVVGOSZEW-UHFFFAOYSA-N	138.103	1.492	0	50	ADAA	
COC(COCc1ccccc1)OC	2572131	QITBBLPNYKECAZ-UHFFFAOYSA-N	196.246	1.822	0	50	ADAA	in-vitro
Fc1ccc2[nH]cnc2c1F	4243027	JNEWVMQNHBQHHL-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
O=C1CCc2ccc(O)cc2O1	5063215	GPJCOQPUQUEBTB-UHFFFAOYSA-N	164.160	1.244	0	50	ADAA	biogenic,in-vitro
Fc1ccc(OC[C@H]2CCCN2)cc1	12137820	WYPNSDPKFUHTKS-SNVBAGLBSA-N	195.237	1.957	0	50	ADAA	in-vitro
Cc1ccc2nsnc2c1N	12341746	HREWQZHLWPVDGL-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	in-vitro
O=C1CCC(=O)[C@@H]2CCCC[C@H]12	12410282	ZLPBWAJPTCJOGV-OCAPTIKFSA-N	166.220	1.725	0	50	ADAA	
Cc1ccc(C)c(O[C@H](C)C(N)=O)c1	13710091	QXCOMTZIAAWZRE-SECBINFHSA-N	193.246	1.556	0	50	ADAA	
CCc1nccn1[C@@H](C)C(=O)O	14000380	UVRKFWGOJHEIIQ-LURJTMIESA-N	168.196	1.091	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2CN1	14984383	NSENYWQRQUNUGD-VGMNWLOBSA-N	183.251	1.239	0	50	ADAA	in-vitro
CC(C)[C@H]1CSC(=S)N1	15021154	CWIZUGZKLJDJLE-RXMQYKEDSA-N	161.295	1.632	0	50	ADAA	in-vitro
C[C@H]1CN(c2ccccc2)CCN1	16944654	SFWZEMBNNRUEHM-JTQLQIEISA-N	176.263	1.485	0	50	ADAA	in-vitro
CCCCN1CCOCC1	20254956	LMRKVKPRHROQRR-UHFFFAOYSA-N	143.230	1.119	0	50	ADAA	
Nc1c(O)cccc1C(F)(F)F	34768526	ATJGAHFTSOPTCH-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	
CC(C)(C)c1coc(N)n1	39647101	FTOYMHROZMWLAH-UHFFFAOYSA-N	140.186	1.554	0	50	ADAA	in-vitro
C[C@H](N)c1ncc(F)cc1F	66054733	YIVYDQMDAGDWBF-BYPYZUCNSA-N	158.151	1.380	0	50	ADAA	in-vitro
CO[C@@H]1[C@@H](C)C[C@H]2C(=O)[C@H](C)C[C@H]21	71786419	LJOZGZCCXBBJQX-WNPHYYBUSA-N	182.263	1.883	0	50	ADAA	
C=CN1C=CN(CC)C1	139830639	UVQPDGXQIPNYNU-UHFFFAOYSA-N	124.187	1.196	0	50	ADAA	
CCC(=O)c1ccn[nH]1	143232895	GXMZKSUWPJHWHY-UHFFFAOYSA-N	124.143	1.002	0	50	ADAA	
COC(=O)c1scc(Cl)c1N	145726243	UGZKUKBGCABYDB-UHFFFAOYSA-N	191.639	1.770	0	50	ADAA	in-vitro
N#CN1C[C@H]2CCC[C@H]2C1	168226901	ZLVVFRIBIFKKIV-OCAPTIKFSA-N	136.198	1.199	0	50	ADAA	
COc1ccc(N)cc1SC	238367492	WCIQTYNTIBMZKI-UHFFFAOYSA-N	169.249	1.999	0	50	ADAA	
COC(=O)c1cc(O)cnc1Cl	238373458	ZBTMUCZLAPHKSS-UHFFFAOYSA-N	187.582	1.227	0	50	ADAA	in-vitro
CCN1CC[C@H](O)[C@H](C)[C@H]1C	249698692	WEPBBBLOFRSXAV-HLTSFMKQSA-N	157.257	1.098	0	50	ADAA	
O=C(O)[C@H]1C[C@H]2[C@@H](C1)C2(F)F	261507436	IOQVITCQIHHDBC-ZGQXEFDQSA-N	162.135	1.362	0	50	ADAA	
C[C@]1(CC(=O)O)C[C@]1(F)Cl	306960955	ZWZOPAGGQWAECW-NTSWFWBYSA-N	166.579	1.776	0	50	ADAA	
CC(=O)Nc1ccn(C(C)(C)C)n1	307187637	AFQXUIYTILFOMG-UHFFFAOYSA-N	181.239	1.597	0	50	ADAA	
CC(C)c1nccn1[C@@H]1CCOC1	336373856	GDHMVIVKNCYLJD-SECBINFHSA-N	180.251	1.968	0	50	ADAA	
C[C@@H](C(=O)O)C12CC(C1)C2	584884019	ILZXKLHDGDEIBM-BHZOKHGKSA-N	140.182	1.507	0	50	ADAA	
c1c[nH]c(C2CC3(CCN3)C2)n1	1772716631	KPWDPGLOHRJWPB-UHFFFAOYSA-N	163.224	1.019	0	50	ADAA	
CCCn1cc(C(=O)O)c(C)n1	269615	VXCAGHJDPUBMKC-UHFFFAOYSA-N	168.196	1.300	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(C)c(N)c1	369402	RBQWGHBZCHFUQU-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	
CC(=O)c1cccc(C)n1	1690027	FPQMUQPPAYCAME-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	endogenous,in-man
CC(C)C[C@@H](F)C(=O)O	2035652	XJSHQHONRQJNKY-RXMQYKEDSA-N	134.150	1.455	0	50	ADAA	
c1cnc2cc[nH]c2c1	2040899	XWIYUCRMWCHYJR-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	in-vitro
COc1cc(C(N)=O)cc(OC)c1C	2636097	SUFQQNKRZVOZDM-UHFFFAOYSA-N	195.218	1.111	0	50	ADAA	
CCN(CC)CCCCCN	4226766	JYCCKJSLUHEIDU-UHFFFAOYSA-N	158.289	1.457	0	50	ADAA	in-vitro
CCc1nnc(Br)s1	11920181	PZTSIRIHHWRTPI-UHFFFAOYSA-N	193.069	1.863	0	50	ADAA	in-vitro
CCC(=O)c1cnn(C)c1	12396421	SAWHUKVXJMOLKI-UHFFFAOYSA-N	138.170	1.013	0	50	ADAA	in-vitro
NCCc1ccsc1	12404742	OANLWIQYRRVBPY-UHFFFAOYSA-N	127.212	1.249	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccsc1	12981281	RTUCYMPHAVKSJK-UHFFFAOYSA-N	169.249	1.886	0	50	ADAA	
O=Cc1ccc(O)c(F)c1F	14982654	KTGPDDPEVRJSFY-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
CCn1nc(CC(C)C)cc1C(=O)O	14985120	DZGHINKQRGJIHM-UHFFFAOYSA-N	196.250	1.800	0	50	ADAA	in-vitro
CC(C)C[C@H]1CCNC1	19090919	HIYDGLLISXSAIC-MRVPVSSYSA-N	127.231	1.642	0	50	ADAA	in-vitro
O=C(O)c1cc2c(s1)CCNC2	20216351	OEYJTWUFGQRSOD-UHFFFAOYSA-N	183.232	1.092	0	50	ADAA	in-vitro
Nc1ccnc(C(F)(F)F)c1	31176427	LYNBZRJTRHTSKI-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
COC(=O)C1C=CCC=C1	34621614	DCLCXHDQESOFBQ-UHFFFAOYSA-N	138.166	1.292	0	50	ADAA	
COC(=O)c1c(N)csc1C	39271208	WGXXITACOCKKFJ-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	
CO[C@H](C)CC1CCNCC1	47218845	IIFFPLLEOPKZSX-MRVPVSSYSA-N	157.257	1.411	0	50	ADAA	
CN[C@H](C)[C@@H](O)c1ccc(F)cc1	71499331	SPEQHEOLWDGWML-GMSGAONNSA-N	183.226	1.467	0	50	ADAA	in-vitro
Nc1nc2cc(Cl)cc(N)c2o1	73642816	WKMRHYIJSHPGSI-UHFFFAOYSA-N	183.598	1.646	0	50	ADAA	
Nc1cc(O)cc(Br)c1	79048246	MITPOGKUUPJAPC-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@H](N)C1	100055228	OPDOEOOBYOABCJ-KNVOCYPGSA-N	186.255	1.001	0	50	ADAA	
COC(=O)N1[C@@H]2CC=C[C@H](C)[C@H]21	101042588	PFCMXHBJWABSMZ-ZYPUDGPYSA-N	167.208	1.402	0	50	ADAA	
CC1(C)O[C@H]2C[C@H](C(=O)O)C[C@H]2O1	117526944	BPGFTVZXNNULMU-POBXSPIYSA-N	186.207	1.001	0	50	ADAA	
C[C@H]1CNCC2(CC2)C1	238440523	HGGDCCQEYFGCRN-SSDOTTSWSA-N	125.215	1.396	0	50	ADAA	
O=C1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@H]2C[C@H]4[C@@H]3[C@@H]12	238855436	RTSFHXAJUWXVQZ-SMQKIEMPSA-N	160.216	1.333	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@@H]21	245228396	VKCZTBCHTNDVEK-GWVFRZDISA-N	152.193	1.363	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)COC(C)(C)C1	958528581	VKCNXAHXUDPCPT-WPRPVWTQSA-N	187.283	1.044	0	50	ADAA	
Cc1cnn2ccnc(Cl)c12	1772795366	XGNHTGDSHWRNBR-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
FC1(F)CCc2nc[nH]c2C1	1857782369	GZDQKILZXWFCPK-UHFFFAOYSA-N	158.151	1.534	0	50	ADAA	
O=C1CCc2cc(F)ccc21	79808	WVPPBVAMKNQXJA-UHFFFAOYSA-N	150.152	1.955	0	50	ADAA	in-vitro
COc1ccccc1NC(C)=O	282251	FGOFNVXHDGQVBG-UHFFFAOYSA-N	165.192	1.654	0	50	ADAA	
N=C(N)Sc1ccccn1	1615476	SPRQUVRVVMWPPB-UHFFFAOYSA-N	153.210	1.067	0	50	ADAA	
C[C@@H](N)CCc1ccccc1	1665103	WECUIGDEWBNQJJ-SECBINFHSA-N	149.237	1.966	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C)N1	1681221	ZEBFPAXSQXIPNF-PHDIDXHHSA-N	99.177	1.147	0	50	ADAA	in-vitro
C/C=C/C(=O)n1nnc2ccccc21	2566712	QYJRVRUTXXZMAD-GORDUTHDSA-N	187.202	1.648	0	50	ADAA	
Nc1cnn(Cc2ccccc2F)c1	2578434	MOBHPISBSWMGDW-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)C(=O)O)c1	3676824	LUSUJXIQPCPYCT-MRVPVSSYSA-N	165.192	1.079	0	50	ADAA	biogenic,in-vitro
c1ccc([C@H]2CCCCN2)nc1	3734420	KXRQQPIHUMSJSS-SNVBAGLBSA-N	162.236	1.896	0	50	ADAA	in-vitro
NCCc1nc2ccccc2s1	4206910	HLTRQIYNHRBUNW-UHFFFAOYSA-N	178.260	1.798	0	50	ADAA	
CC(C)c1cc(CN)on1	4992730	MKXNIPKWBZUUAJ-UHFFFAOYSA-N	140.186	1.257	0	50	ADAA	in-vitro
N[C@H]1COc2ccccc21	8699618	PLCGAGSBVAGXMP-ZETCQYMHSA-N	135.166	1.079	0	50	ADAA	in-vitro
Cc1ccc(F)c(CN)c1	12359259	YPEIWDJFBUWQRL-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
CC[C@@H](C)CC(=N)N	19089831	MONVAZUNBHXPRN-RXMQYKEDSA-N	114.192	1.359	0	50	ADAA	
O=C(O)c1ccnc(F)c1Cl	21991270	PYLURACOOBPBPM-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
O=C(O)c1cc(F)ncc1F	21991292	ZOWKELQABLPUIR-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCC[C@@H](O)C1	33637272	BGAOLPQGOBDXBH-JGVFFNPUSA-N	172.224	1.101	0	50	ADAA	in-vitro
N=C(O)c1cc(F)ccn1	38538095	MLTFGDXXDPAAAF-UHFFFAOYSA-N	140.117	1.104	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(ccn2C)c1	39168790	VJJMGOYLSMSMCD-UHFFFAOYSA-N	189.214	1.965	0	50	ADAA	in-vitro
COC(=O)c1c(C)cn(C)c1C	39243816	WKXORKKJCWCLDO-UHFFFAOYSA-N	167.208	1.429	0	50	ADAA	
Fc1cccc(C2CNC2)c1	44135304	ZXSOUXUQIJCRTE-UHFFFAOYSA-N	151.184	1.513	0	50	ADAA	in-vitro
CNCCCN[C@H](C)c1ccccc1	54954762	DHBKWWXNNZRTKC-LLVKDONJSA-N	192.306	1.947	0	50	ADAA	
COC(=O)c1ccc(F)nc1C	197507015	LLWCAHFEDSDTQN-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	in-vitro
CCN1N=CC[C@@H]1C	231221803	JSOODOAWWSZHPL-LURJTMIESA-N	112.176	1.086	0	50	ADAA	
Cc1cnnc(S)c1	235809596	LGWVBZQUWMXRRY-UHFFFAOYSA-N	126.184	1.074	0	50	ADAA	
CCOC(=O)c1oc(N)nc1C1CC1	260920886	VFPOHNANYSGORS-UHFFFAOYSA-N	196.206	1.311	0	50	ADAA	
Cc1nn(C)c2c(Cl)nncc12	306769040	QCXJEGBVWWYTJL-UHFFFAOYSA-N	182.614	1.325	0	50	ADAA	
O=C(c1cn[nH]c1)N1CCC=C(F)C1	307216745	UJKLQPRWWVCALF-UHFFFAOYSA-N	195.197	1.109	0	50	ADAA	
CC1(C)NC(=O)Nc2cccc(N)c21	606242794	PUVYVVXIXRREJY-UHFFFAOYSA-N	191.234	1.639	0	50	ADAA	
O=Cc1c(O)ccc(F)c1C(=O)O	685945528	FLOZRVYJZHJLBZ-UHFFFAOYSA-N	184.122	1.042	0	50	ADAA	
C=CC(=O)N1CC[C@@H]2CSC[C@@H]2C1	1336681978	OQQMKXJQRIAINE-BDAKNGLRSA-N	197.303	1.384	0	50	ADAA	
CN1C(=O)CC[C@@H]1c1cccnc1	1217	UIKROCXWUNQSPJ-SECBINFHSA-N	176.219	1.375	0	50	ADAA	endogenous,world
CC(=O)c1ccc(O)cc1O	38028	SULYEHHGGXARJS-UHFFFAOYSA-N	152.149	1.300	0	50	ADAA	endogenous,in-man
CC1(C)NC(=O)N(c2ccccc2)N1	99096	XJXPBRAVNRXHHS-UHFFFAOYSA-N	191.234	1.457	0	50	ADAA	
COC(=O)CSc1ccccc1	153310	MUNSXQQODXYRKI-UHFFFAOYSA-N	182.244	1.952	0	50	ADAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)CC2=O	167262	RKFCLVFAFZYVCG-MNOVXSKESA-N	196.246	1.857	0	50	ADAA	biogenic,in-vitro
CSc1ccc(NC(N)=O)cc1	401578	NPIVWQBEIBMEOI-UHFFFAOYSA-N	182.248	1.899	0	50	ADAA	
CCSc1ncnc2nc[nH]c12	402884	XTJLAIOQORFEOI-UHFFFAOYSA-N	180.236	1.465	0	50	ADAA	in-vitro
CNC(=O)c1cc2ccccc2o1	535370	WTBNLIYCUGYIRG-UHFFFAOYSA-N	175.187	1.792	0	50	ADAA	
CC[C@H](C(=O)O)c1ccc(N)cc1	2011470	WAPLXGPARWRGJO-VIFPVBQESA-N	179.219	1.847	0	50	ADAA	in-vitro
Nc1cc(F)c(O)cc1F	2243352	RPNPSBJBVUOFBH-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
CC[C@H](C)c1nnc(N)s1	3110857	ITHBEZPPWOVHKS-BYPYZUCNSA-N	157.242	1.634	0	50	ADAA	in-vitro
C1CSCSC1	3861206	WQADWIOXOXRPLN-UHFFFAOYSA-N	120.242	1.814	0	50	ADAA	endogenous,in-man
Fc1ccc(OC[C@@H]2CCCN2)cc1	12137819	WYPNSDPKFUHTKS-JTQLQIEISA-N	195.237	1.957	0	50	ADAA	in-vitro
O=C(O)[C@H]1COc2cc(O)ccc2C1	12505892	PXISEHYLCCXPQG-SSDOTTSWSA-N	194.186	1.028	0	50	ADAA	in-vitro
COC(=O)c1cccn2ccnc12	16123738	UJLRMEAGEVCFNJ-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
Nc1cc(C2CCCC2)no1	20385369	ORMWCDFIRFXZJE-UHFFFAOYSA-N	152.197	1.914	0	50	ADAA	in-vitro
OCc1c[nH]nc1-c1ccc(F)cc1	34925145	JTVAPDSNHHJHHN-UHFFFAOYSA-N	192.193	1.708	0	50	ADAA	in-vitro
Cc1ccnc(SCC(=O)O)c1	39240527	NCSYHWIYKCKTQS-UHFFFAOYSA-N	183.232	1.567	0	50	ADAA	
CCOC(=O)[C@@H]1CCCC1(F)F	40572008	RDBAGNIFQCZGRB-LURJTMIESA-N	178.178	1.985	0	50	ADAA	
Clc1nccnc1N1CCCC1	43537491	YNPNSGOWGHKGGA-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
CCCCOC(=O)[C@@H]1CCC[C@H](C)N1	55501712	SEYMEYGDCXZWRB-UWVGGRQHSA-N	199.294	1.860	0	50	ADAA	
CC(C)OC(=O)NF	71774320	PUSMRHSJWLGANS-UHFFFAOYSA-N	121.111	1.006	0	50	ADAA	
Oc1ccnn1-c1ccccc1	100003571	XODZKIFTJBMDRO-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	
C[C@@H]1CCCN([C@H](C)C(=O)O)C1	100366467	OCZRLJCNPUUQIX-HTQZYQBOSA-N	171.240	1.191	0	50	ADAA	in-vitro
CC(=O)N1c2ccccc2C(=O)[C@H]1C	100981083	GQZGEZWAAFIGLK-SSDOTTSWSA-N	189.214	1.624	0	50	ADAA	
CC1=C[C@@H](C)[C@@]2(CO)COC[C@H]1[C@@H]2C	135925740	GWTGCUSOBOCMIY-WRWGMCAJSA-N	196.290	1.844	0	50	ADAA	
C[C@]1(C(=O)O)C[C@@H]2CC[C@H]1CC2=O	166328693	VLWLNBSKMLTQTN-BYULHYEWSA-N	182.219	1.466	0	50	ADAA	
COB1O[C@H](C)CC(C)(C)O1	170162914	KASTZDSYCGXZIB-ZCFIWIBFSA-N	158.006	1.222	0	50	ADAA	
CC(F)(F)c1ccnc(N)c1	213762173	KIUZAVMEDKQNBT-UHFFFAOYSA-N	158.151	1.776	0	50	ADAA	
COC(=O)c1nccc(OC)c1F	238362469	ALUDYQLMYWACRN-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	
OC[C@@]12CC=CCN1CCCC2	1857783568	YTLMPPJWVYLFKQ-JTQLQIEISA-N	167.252	1.163	0	50	ADAA	
Cc1cc(C)c(CN)cc1CN	162771	OEESPXCGNUWLEZ-UHFFFAOYSA-N	164.252	1.221	0	50	ADAA	
O=C(O)[C@@H](O)c1ccc(Cl)cc1	281398	BWSFWXSSALIZAU-ZETCQYMHSA-N	186.594	1.458	0	50	ADAA	in-vitro
Cc1cc(F)ccc1CN	2509693	KMDTUDLZKZTPCP-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	
COC(=O)c1cc(N)cc(F)c1	2555549	YKEJVXMOMKWEPV-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CC1(C)CC(=O)c2c(N)ncnc2C1	3999417	DYPFWRCGECJCBK-UHFFFAOYSA-N	191.234	1.214	0	50	ADAA	biogenic,in-vivo
CNCCOc1ccc(C)cc1	4219077	OPRIBHSVYMOUOG-UHFFFAOYSA-N	165.236	1.593	0	50	ADAA	in-vitro
Cn1cnnc1-c1ccc(N)cc1	4272143	FUZWWFVYRMIXMT-UHFFFAOYSA-N	174.207	1.064	0	50	ADAA	in-vitro
CCc1nc(CCN)cs1	19092425	KAUHGEGPUJTZCK-UHFFFAOYSA-N	156.254	1.207	0	50	ADAA	in-vitro
Cc1cnc(C=O)s1	20357650	UUIAJFQYWAFZEO-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C)[nH]c1N	33426588	CUBCXZWPAGUJPA-UHFFFAOYSA-N	168.196	1.082	0	50	ADAA	in-vitro
CNC(=O)[C@@H]1C[C@@H]1c1ccccc1	34529162	XVWVXYDOVFHJSI-NXEZZACHSA-N	175.231	1.536	0	50	ADAA	
Oc1ccc(-c2ncc[nH]2)cc1	37974125	DIBXSCRTXGVRFD-UHFFFAOYSA-N	160.176	1.782	0	50	ADAA	in-vitro
Oc1ccc(F)nc1F	39050837	HTLONLFPRJFFNV-UHFFFAOYSA-N	131.081	1.065	0	50	ADAA	in-vitro
CCOC(=O)c1cc2n(n1)CCC2	39310772	MGGGSJRWNQFCLE-UHFFFAOYSA-N	180.207	1.006	0	50	ADAA	in-vitro
CCOc1ccncc1C=O	42784251	WTPCEMVXJKMFNZ-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
CC(=O)[C@@H]1C[C@@H](C(C)C)CC1=O	43763635	XTJOBPYMNBWTGL-BDAKNGLRSA-N	168.236	1.827	0	50	ADAA	
Nc1cccc(OC2CCNCC2)c1	68591875	PNNYQXOCKRCWRI-UHFFFAOYSA-N	192.262	1.400	0	50	ADAA	
Cc1cc(Cl)c2nc(N)nn2c1	71864338	GPWFIOYGGIXBSZ-UHFFFAOYSA-N	182.614	1.273	0	50	ADAA	
CCOC(=O)C[C@@H](N)C(C)(C)C	86851894	CQMQDGBSOJPPBZ-SSDOTTSWSA-N	173.256	1.313	0	50	ADAA	
OCc1ccc2ncnc(Cl)c2c1	90727986	CHZDSSMEEPYADX-UHFFFAOYSA-N	194.621	1.776	0	50	ADAA	
CC(=O)[C@H](N)c1ccccc1F	95803987	BYBGMLBKCQTBSF-VIFPVBQESA-N	167.183	1.415	0	50	ADAA	in-vitro
C[C@H]1CNC2(CC2)C1	95835749	IULJNQJXJDCMOR-ZCFIWIBFSA-N	111.188	1.148	0	50	ADAA	in-vitro
C1=C(c2cccs2)CNC1	116322115	CNMWJHBLHFGXPI-UHFFFAOYSA-N	151.234	1.735	0	50	ADAA	
OCC1(CNCc2ccccc2)CC1	118906689	WEEUEQDFUUGTBY-UHFFFAOYSA-N	191.274	1.549	0	50	ADAA	in-vitro
Cc1cc(O)cc2oc(=O)sc12	138711336	QQYJAGMAPKWBJA-UHFFFAOYSA-N	182.200	1.869	0	50	ADAA	
CC1=N[C@H](C)C(=O)Nc2ccccc21	202251771	VMGQDPNMWVZOIT-MRVPVSSYSA-N	188.230	1.836	0	50	ADAA	
O=C(O)C1(C(F)F)CCOCC1	214231509	BURNFJAFMBAGBV-UHFFFAOYSA-N	180.150	1.133	0	50	ADAA	in-vitro
NC1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@H]1[C@@H]35)[C@H]24	238851205	FTKAWHDPAZJJSU-FZDSJKOFSA-N	161.248	1.092	0	50	ADAA	
C1[C@H]2[C@@H]3[C@H]4O[C@H]5[C@@H]3[C@H]1[C@H]1[C@@H]5[C@H]4[C@H]21	245227137	BTLTVYGUMREMCE-GKESVIEXSA-N	160.216	1.142	0	50	ADAA	
CC(C)C[C@@H](N)[C@]1(O)CCSC1	958527647	COVUXQUQSCYGLN-BDAKNGLRSA-N	189.324	1.228	0	50	ADAA	
C1=CCC2(CCOCC2)CNC1	1772716205	YHDUEJADUXUICM-UHFFFAOYSA-N	167.252	1.333	0	50	ADAA	
CCOC(=O)[C@@H]1CCCC(=O)C1	163660	YLRVJPQVDQQBOX-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	
CSc1nncn1-c1ccccc1	208431	ZQONHRJWJGTBGF-UHFFFAOYSA-N	191.259	1.989	0	50	ADAA	
C[C@@H]1CCCC[C@@H]1C(=O)O	389538	VSKXJRZPVDLHFY-RQJHMYQMSA-N	142.198	1.897	0	50	ADAA	in-vitro
CCn1c(C)nc2cc(N)ccc21	394292	RLOVAGFZMREHEK-UHFFFAOYSA-N	175.235	1.947	0	50	ADAA	in-vitro
C[C@@H](CC(=O)c1ccccc1)C(=O)O	395529	ICXWGAZLLKCSAT-QMMMGPOBSA-N	192.214	1.980	0	50	ADAA	in-vitro
Cc1nccnc1CC(C)C	2019416	ZHMIODDNZRIENW-UHFFFAOYSA-N	150.225	1.984	0	50	ADAA	endogenous,in-man
C/C=C/CCC(=O)CC(=O)OC	2545355	KEFBZRDCTCSBIN-ONEGZZNKSA-N	170.208	1.475	0	50	ADAA	
COc1nc(Cl)cc(Cl)n1	2585932	WDELVDLDINRUQF-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	in-vitro
C[C@@H]1CC2(CCC1=O)OCCO2	4995207	AFCOTJOAYFEMMV-SSDOTTSWSA-N	170.208	1.119	0	50	ADAA	in-vitro
Cc1ccc(CCN)o1	9115996	KOFWQYALAZVVGL-UHFFFAOYSA-N	125.171	1.089	0	50	ADAA	in-vitro
Nc1cccc(N2CCOC2=O)c1	12540152	XUGIHVFCZIFYHH-UHFFFAOYSA-N	178.191	1.225	0	50	ADAA	in-vitro
Nc1ccc(Br)cn1	19143844	WGOLHUGPTDEKCF-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CN1CCN(C[C@H]2CC=CCC2)CC1	19634050	MNSXGGSJCICUSF-LBPRGKRZSA-N	194.322	1.590	0	50	ADAA	
CCc1cccnc1N	21985770	WTAZAHLROWIQRC-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
Cc1ccc(C(N)=S)cc1C	37169400	MGSZKKVFYBQMPF-UHFFFAOYSA-N	165.261	1.938	0	50	ADAA	
Clc1nc2c(s1)COCC2	61714248	BTSMTJZXDAFYOI-UHFFFAOYSA-N	175.640	1.869	0	50	ADAA	in-vitro
CCCOCc1nnc(N)s1	64038005	CQQHGFLOLXILBH-UHFFFAOYSA-N	173.241	1.047	0	50	ADAA	in-vitro
N[C@@H](C1CC1)C(F)(F)F	72232967	DMWCDCMZMZULIE-BYPYZUCNSA-N	139.120	1.286	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCC[C@@]2(CCNC2)C1	83275614	NNLDDRMQJMPABN-WCBMZHEXSA-N	183.251	1.241	0	50	ADAA	
Cn1nnc2ccc(F)cc21	95496119	GHQJAHHLXXZHJD-UHFFFAOYSA-N	151.144	1.107	0	50	ADAA	
O=C1C=C(O)C2(CCCCC2)O1	101704904	LQDMEYONSYGNMJ-UHFFFAOYSA-N	168.192	1.688	0	50	ADAA	
COC(=O)c1c(N)ccc(C)c1C	205078109	HQXXMRIBSPWVNV-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	
CC[C@H](N)C(C)(F)F	211616820	YSRFRZJWLUBKFM-BYPYZUCNSA-N	123.146	1.379	0	50	ADAA	
COC(=O)c1csc(C(C)=O)c1	215648850	BAMXDNRTNCZDKJ-UHFFFAOYSA-N	184.216	1.737	0	50	ADAA	in-vitro
CCN1C[C@@H](C)O[C@H](C2CC2)C1	307052251	JQUYSZFMHSYLJQ-SCZZXKLOSA-N	169.268	1.506	0	50	ADAA	
C[C@@H]1CCc2n[nH]c(CO)c2C1	307431036	WYENQVIMGHPOFA-ZCFIWIBFSA-N	166.224	1.027	0	50	ADAA	
C=CC(=O)N[C@@H]1CCCC[C@H]1OC	885178600	LZOHAOZKEALQKU-RKDXNWHRSA-N	183.251	1.246	0	50	ADAA	
Cc1ccccc1OCC(=O)O	80893	QJVXBRUGKLCUMY-UHFFFAOYSA-N	166.176	1.458	0	50	ADAA	in-vitro
COc1cc(CC(C)=O)ccc1O	158237	LFVCJQWZGDLHSD-UHFFFAOYSA-N	180.203	1.532	0	50	ADAA	biogenic,in-vitro
c1ccc(Cn2ccnc2)cc1	169811	KKKDZZRICRFGSD-UHFFFAOYSA-N	158.204	1.931	0	50	ADAA	investigational
C[C@H]1C(=O)CCN[C@@H]1c1ccccc1	270722	WXIFLNDOTSRSQF-CABZTGNLSA-N	189.258	1.926	0	50	ADAA	
CC1(C)C[C@H](N)C[C@@](C)(CN)C1	388124	RNLHGQLZWXBQNY-WCBMZHEXSA-N	170.300	1.489	0	50	ADAA	in-vitro
CC(C)CC[C@H](C)O	2031630	ZDVJGWXFXGJSIU-ZETCQYMHSA-N	116.204	1.803	0	50	ADAA	
COC(=O)CCCCCCC(=O)O	2504409	KOVPXZDUVJGGFU-UHFFFAOYSA-N	188.223	1.585	0	50	ADAA	biogenic,in-vitro
NCCCCc1ccccc1	2567989	AGNFWIZBEATIAK-UHFFFAOYSA-N	149.237	1.968	0	50	ADAA	in-vivo
O=Cc1cc(F)ccc1O	2572869	FDUBQNUDZOGOFE-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
Cc1cnccc1F	2599065	UHNUYEACFGAWEG-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
CC[C@H]1CCCCN1CC(=O)O	4512972	RYTJAZFEWYEBMF-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
O=C1C[C@@H]2Cc3ccccc3[C@@H]12	4530419	OJTQKVOONVRYHJ-KWQFWETISA-N	158.200	1.915	0	50	ADAA	
Cc1cncc(C=O)c1	14983272	BCSGDXYJDSJMFA-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
CCN(C)c1ccnc(Cl)n1	19092894	WYVQCIMGZVVQER-UHFFFAOYSA-N	171.631	1.586	0	50	ADAA	in-vitro
CC(C)[C@H]1C=CCN1	19093129	VPBZZPRTEVQRDI-SSDOTTSWSA-N	111.188	1.170	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)s1	20250158	NEPZGUGQLAOODR-UHFFFAOYSA-N	156.206	1.843	0	50	ADAA	in-vitro
N[C@@H]1CCCc2cnccc21	20971802	YURMVGXJVVCSMU-SECBINFHSA-N	148.209	1.418	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)N(C)c1ccccc1	34408499	BMXGUFVPBJTCCX-VIFPVBQESA-N	193.246	1.986	0	50	ADAA	
CC(C)Cc1cnc(N)s1	39134678	HJPHDUJIOVUDFE-UHFFFAOYSA-N	156.254	1.924	0	50	ADAA	in-vitro
Cc1c(N)ccc2c1OCCO2	39184813	IPMFOFCGVPPCOD-UHFFFAOYSA-N	165.192	1.348	0	50	ADAA	
COC(=O)c1cccc(CF)n1	40448750	LZYNMRGFPSHLQW-UHFFFAOYSA-N	169.155	1.338	0	50	ADAA	in-vitro
OCc1ccc2c(c1)C=C2	40448801	CUVVWDAHRRSSII-UHFFFAOYSA-N	132.162	1.663	0	50	ADAA	
COC(OC)c1ccc(C(=O)O)cc1	43502601	ONEJCELGMOSPNT-UHFFFAOYSA-N	196.202	1.676	0	50	ADAA	
CC(C)(C)OC(=O)N1CC=CC1=O	67176190	MFJKZXLOHPVLBS-UHFFFAOYSA-N	183.207	1.320	0	50	ADAA	in-vitro
COC(=O)c1cnc(Cl)cc1N	72190313	CMIKPJBQKHVWJH-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
Cc1cc2[nH]c(=O)[nH]c2cc1Cl	100079130	ZURRVGUCXLHILL-UHFFFAOYSA-N	182.610	1.818	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1CC[C@@H](N)CC1	100444491	XDTZRQLZSNTGSM-KYZUINATSA-N	199.294	1.846	0	50	ADAA	
C=CC[C@H](N)B1OC(C)(C)C(C)(C)O1	196557032	YNNWWMFPRGLQBJ-QMMMGPOBSA-N	197.087	1.521	0	50	ADAA	
O=C(O)c1cnc(C(F)F)nc1	199759417	ZKUXPKXRJRMEJB-UHFFFAOYSA-N	174.106	1.112	0	50	ADAA	
Clc1ccc2c(n1)OCC2	200679239	SWPZITKVUUEGKC-UHFFFAOYSA-N	155.584	1.670	0	50	ADAA	
C[C@]12CCC(=O)N1[C@@H]1CCCC[C@H]1N2	253500378	QVZRIYOVGFHMGY-FXPVBKGRSA-N	194.278	1.239	0	50	ADAA	
C[C@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@H]2O	257359006	XVRPPAWRZLGDHQ-RYPBNFRJSA-N	182.263	1.619	0	50	ADAA	
CNC[C@H](OC)C1CCC1	306175851	XIZWFLGNXJOVBL-QMMMGPOBSA-N	143.230	1.021	0	50	ADAA	
C=CC(=O)N1CCSCC1(C)C	1616042284	QFMVTKGQXGVWCX-UHFFFAOYSA-N	185.292	1.526	0	50	ADAA	
Cc1ccc2occ(C=O)c(=O)c2c1	57738	GBWMIOYSMWCYIZ-UHFFFAOYSA-N	188.182	1.914	0	50	ADAA	biogenic,in-vitro
O=C(CO)c1c[nH]c2ccccc12	192311	IBLZDDPFMAFWKP-UHFFFAOYSA-N	175.187	1.343	0	50	ADAA	endogenous,in-man
C=Cc1ccc(C)[n+](C)c1	1297257	HMNBKPJLCVHWRW-UHFFFAOYSA-N	134.202	1.463	0	50	ADAA	
CC1(C)COC(=O)OC1	1653145	JRFXQKZEGILCCO-UHFFFAOYSA-N	130.143	1.179	0	50	ADAA	
O=C(O)C=C1CCCCC1	1689843	UKYISVNNIPKTNG-UHFFFAOYSA-N	140.182	1.962	0	50	ADAA	in-vitro
CC1CCC(C(=O)NCC(=O)O)CC1	2492197	LGKJOTKXLOXQEG-UHFFFAOYSA-N	199.250	1.014	0	50	ADAA	
O=C(O)c1ccc2[nH]c(=S)[nH]c2c1	4184073	DCRZVUIGGYMOBI-UHFFFAOYSA-N	194.215	1.924	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(F)c(F)c1F	4290226	OSQPRQRJSJMQRJ-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	in-vitro
CSc1ncc2c(=O)[nH]ccc2n1	6753424	XOFAOHNADNLNSI-UHFFFAOYSA-N	193.231	1.040	0	50	ADAA	in-vitro
Nc1cccc2ccncc12	8698449	GUSYANXQYUJOBH-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
OCc1ccc(Cl)s1	8727655	WMKPGPCVKFXIHD-UHFFFAOYSA-N	148.614	1.894	0	50	ADAA	in-vitro
FC(F)(F)c1ccc2[nH]nnc2c1	20436614	GLSKMRNRRMNAQS-UHFFFAOYSA-N	187.124	1.977	0	50	ADAA	in-vitro
O=C(O)c1coc(Cl)n1	38540808	AFZJELJKFJSQGN-UHFFFAOYSA-N	147.517	1.026	0	50	ADAA	in-vitro
NCc1ccn(Cc2ccccc2)n1	70651351	FNPPCMTXXTXSQK-UHFFFAOYSA-N	187.246	1.390	0	50	ADAA	in-vitro
CCCCNC(=O)c1ccc(N)cn1	83982714	NDJFNINTLPVGRV-UHFFFAOYSA-N	193.250	1.194	0	50	ADAA	in-vitro
Cn1cc(CO)c2cccnc21	85607473	JDBWCTCREIJODM-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
COC[C@H]1[C@H]2C=C[C@H]1C(=O)C2	101125934	FAQMUJPTADIXNH-RNJXMRFFSA-N	152.193	1.024	0	50	ADAA	
COc1ccccc1C1=NCCO1	137101046	UABFDXDSFKGWJM-UHFFFAOYSA-N	177.203	1.472	0	50	ADAA	in-vitro
CC(C)(C)[C@H](N)[C@@H](O)C(F)(F)F	224400661	JROOOTIOMTWFQZ-RFZPGFLSSA-N	185.189	1.283	0	50	ADAA	
Cc1cc(O[C@H]2CCNC2)ccn1	229584959	DDRHAMAQOQAXLS-JTQLQIEISA-N	178.235	1.131	0	50	ADAA	
COC(=O)c1ccc(N)c(OC)c1C	238392695	XIYZFLGAPCPGGM-UHFFFAOYSA-N	195.218	1.372	0	50	ADAA	
O=C(O)c1cc(F)c(O)cc1Cl	238647610	GGUVILIBYANXHC-UHFFFAOYSA-N	190.557	1.883	0	50	ADAA	
C=CC(=O)N(C)Cc1conc1CC	585122744	IHDROOPWYBKWRZ-UHFFFAOYSA-N	194.234	1.381	0	50	ADAA	
CNc1nnc(-c2ccco2)s1	151220	QPNKKRHSYLYLDX-UHFFFAOYSA-N	181.220	1.840	0	50	ADAA	
CC(C)(C)OC(=O)C(C)(C)O	389868	LYFHIDOIJPOKKR-UHFFFAOYSA-N	160.213	1.099	0	50	ADAA	
COc1cc(Cl)nc(OC)n1	399489	JHNRTJRDRWKAIW-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	in-vitro
O=C(O)c1cnc2ccccn12	1567765	DOGXPDFZEQXZDS-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
CCCCSCCO	1640796	ARRJJHJQSNPJFV-UHFFFAOYSA-N	134.244	1.512	0	50	ADAA	
CC(=O)Nc1ccccc1C(C)=O	1724530	YSZGCNKBKQQPAH-UHFFFAOYSA-N	177.203	1.848	0	50	ADAA	in-vitro
c1cc2[nH]ccc2cn1	2040901	SRSKXJVMVSSSHB-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(c1)CCO2	4215905	LALSYIKKTXUSLG-UHFFFAOYSA-N	178.187	1.249	0	50	ADAA	biogenic,in-vitro
C[C@H]1C[C@H](C(F)(F)F)C(=O)O1	4266596	QYTOOVCITOVYEL-IMJSIDKUSA-N	168.114	1.500	0	50	ADAA	
NC1CCN(C2CCCC2)CC1	4312890	HJJXAKRPWXVQGP-UHFFFAOYSA-N	168.284	1.352	0	50	ADAA	in-vitro
O=C(Nc1ccccc1)[C@H]1CCCN1	4313168	NRXYBKZDRCXDOD-SNVBAGLBSA-N	190.246	1.377	0	50	ADAA	in-vitro
NC(=S)COc1ccccc1	5647051	XORPVBXCJIPCBQ-UHFFFAOYSA-N	167.233	1.352	0	50	ADAA	in-vitro
CON(C)C(=O)/C=C/c1ccccc1	5719504	PUWLTCZZUOAVPD-CMDGGOBGSA-N	191.230	1.720	0	50	ADAA	
Cn1ccc(-c2ccc(C=O)cc2)n1	12370171	QWKUTEQPAJGRLZ-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
O[C@@H]1CCN2Cc3ccccc3N=C12	18286095	YIICVSCAKJMMDJ-SNVBAGLBSA-N	188.230	1.297	0	50	ADAA	biogenic,in-vitro
COc1cc(C(C)=O)c(F)cc1O	36533712	JTOSXEWSXIZJGX-UHFFFAOYSA-N	184.166	1.743	0	50	ADAA	in-vitro
Nc1c[nH]c(=O)c2ccccc12	44831355	VMLHPUMZIKVELK-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	
COC(=O)C[C@H]1CCC[C@H](O)C1	98213360	DERCSYDJGONUOX-YUMQZZPRSA-N	172.224	1.101	0	50	ADAA	in-vitro
N[C@H]1C[C@@H](c2ccccc2)C1	103539963	VJXKVDLXKYYYBX-MGCOHNPYSA-N	147.221	1.891	0	50	ADAA	
C[C@@H]1CCC[C@@]1(C)N	113477001	YRRPKYQXTRFWID-RNFRBKRXSA-N	113.204	1.524	0	50	ADAA	
COC(=O)C(C)(C)C1CCNCC1	115115199	JLVMWOWMOBDLLO-UHFFFAOYSA-N	185.267	1.185	0	50	ADAA	
O=Cc1ccn(C2CCCC2)n1	122513402	AYTYPXNBKQOEFR-UHFFFAOYSA-N	164.208	1.811	0	50	ADAA	
CCCCn1cc(C)nn1	144329746	MYLJNRLZLNTTMH-UHFFFAOYSA-N	139.202	1.387	0	50	ADAA	
C[C@H](O)C(=O)OCCc1ccccc1	145492988	IYXFDAOFSCZADY-VIFPVBQESA-N	194.230	1.153	0	50	ADAA	
O=C1CCC(O)(c2cncs2)CC1	147498779	RWFZTKUICHJLHL-UHFFFAOYSA-N	197.259	1.474	0	50	ADAA	
COC(=O)c1cncc(C(C)C)c1	165567733	JPDFTGUGGUNYQT-UHFFFAOYSA-N	179.219	1.992	0	50	ADAA	
O=C1CC[C@H](C(F)F)C1	219163264	JGASSVCBOUDHJN-BYPYZUCNSA-N	134.125	1.621	0	50	ADAA	
Cn1cc(N)c(C2CCC2)n1	224482605	YHMJZEHNPAQYLH-UHFFFAOYSA-N	151.213	1.270	0	50	ADAA	
CC1(C)N(O)[C@@H]2CCCC[C@H]2N1O	245309755	GARLUZCXIHBTGN-HTQZYQBOSA-N	186.255	1.430	0	50	ADAA	
CC(F)(F)c1nnc(CN)s1	306274355	BRSOGEYHWHUIDB-UHFFFAOYSA-N	179.195	1.109	0	50	ADAA	
C=CC(=O)NCC[C@H]1CC1(F)F	701973211	VKHQJNMEBPGUHC-LURJTMIESA-N	175.178	1.334	0	50	ADAA	
CCc1cncc(S)c1	757211013	IUSHSRKMWMYVGN-UHFFFAOYSA-N	139.223	1.933	0	50	ADAA	
O=C(O)c1ccc([C@@H]2CCCO2)nn1	1857787091	FEHIOANYDZCEGA-QMMMGPOBSA-N	194.190	1.026	0	50	ADAA	
Fc1ccc(Nc2nnns2)cc1	118243	SVJUYKBOHMOAJO-UHFFFAOYSA-N	196.210	1.816	0	50	ADAA	
C[C@H](O)CNCc1ccccc1F	268957	RDXJXBHOADGGBR-QMMMGPOBSA-N	183.226	1.296	0	50	ADAA	
O[C@H]1CCN(Cc2ccccc2)C1	389767	YQMXOIAIYXXXEE-NSHDSACASA-N	177.247	1.253	0	50	ADAA	in-vitro
Nc1c(F)cc(F)cc1F	406986	BJSVKBGQDHUBHZ-UHFFFAOYSA-N	147.099	1.686	0	50	ADAA	
Cc1cc(O)cc(C(=O)O)c1	1646464	CFXOUQXGRQXUSE-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	
CCC(=O)CC	1648158	FDPIMTJIUBPUKL-UHFFFAOYSA-N	86.134	1.376	0	50	ADAA	in-vitro
CC1=NC(C)(C)CO1	1698118	HZRZMHNRCSIQFT-UHFFFAOYSA-N	113.160	1.214	0	50	ADAA	in-vitro
C[C@@]12CCC[C@@](O)(CC(=O)C1)C2	1729872	MUHVVIMPBLWMNW-NXEZZACHSA-N	168.236	1.661	0	50	ADAA	
COc1ccc(C(C)=O)cn1	2548318	RYOQZXOVBJIUSX-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
NCc1ccnc2ccccc12	2553923	BVQGQPVMVBOTID-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CCC[C@@H]1CCCN1	2582565	ICALDHCMXFGLBN-SSDOTTSWSA-N	113.204	1.539	0	50	ADAA	in-vitro
C[C@@H]1CNCCN1c1ccccc1	4558862	DCRJYZGRZCZYJZ-SNVBAGLBSA-N	176.263	1.485	0	50	ADAA	
CCC[C@H]1CCCCNC1=O	4956361	OGDQGLZNYXOFNX-QMMMGPOBSA-N	155.241	1.703	0	50	ADAA	
CNC(=O)[C@@H](C)Oc1ccccc1	5531779	XOXFZAQTRLLIST-MRVPVSSYSA-N	179.219	1.200	0	50	ADAA	
O=C(NC1CC1)c1cccnc1Cl	6330361	LITZGZJSHGMLDQ-UHFFFAOYSA-N	196.637	1.627	0	50	ADAA	in-vitro
CC(=O)Nc1ccc2[nH]ncc2c1	20495645	XGVHKKOLBJMLLQ-UHFFFAOYSA-N	175.191	1.521	0	50	ADAA	in-vivo
Cc1csc(C(=O)O)c1N	22114168	AKXYKVHNZQCHMF-UHFFFAOYSA-N	157.194	1.337	0	50	ADAA	in-vitro
Brc1cccn2ncnc12	30677873	NATZWIFAAIXCTQ-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CN1CCc2ccc(N)cc2C1	32006133	VRKLIVSHUQSRNF-UHFFFAOYSA-N	162.236	1.257	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCNC[C@H]1C	34517221	PUEZACXRXDUMTB-BDAKNGLRSA-N	185.267	1.185	0	50	ADAA	in-vitro
Cn1cnc(Cl)c1	39240434	HSJTXGIHVAZHGA-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
Brc1cncc2[nH]ncc12	66346764	KFGSMEJCZZYNNG-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
C=C/C=C\C	71775428	PMJHHCWVYXUKFD-PLNGDYQASA-N	68.119	1.749	0	50	ADAA	
CCC(=O)CC(=O)C(F)(F)F	100041072	SBRYTXXHTKCMFT-UHFFFAOYSA-N	168.114	1.487	0	50	ADAA	
O=C(O)C1=C[C@@H]2C=C[C@H]3C=C[C@@H]1[C@@H]32	101138538	IQTLWVGPDBQIMN-GHCJXIJMSA-N	174.199	1.615	0	50	ADAA	
N[C@@H]1C(=O)Nc2cc(Cl)ccc21	103659805	WTHRYAWCOFANQC-ZETCQYMHSA-N	182.610	1.292	0	50	ADAA	in-vitro
C[C@H](O)c1c(Cl)ncnc1Cl	113544596	VHPCRQZVRSYZNF-VKHMYHEASA-N	193.033	1.837	0	50	ADAA	
O=Cc1ncccc1N1CC(F)(F)C1	169725608	HWWWORHIAGVOEJ-UHFFFAOYSA-N	198.172	1.349	0	50	ADAA	
C[C@@H]([C@@H]1CCNC1)N1CCCCC1	238431144	WFUPRVZMJKEGBE-WDEREUQCSA-N	182.311	1.470	0	50	ADAA	
Cn1cc(F)c(Br)n1	575447659	DQHYWXJVTUZXTM-UHFFFAOYSA-N	178.992	1.322	0	50	ADAA	
COC1(C(F)(F)C(=O)O)CCC1	1535539265	UJRGDSWGWVEGCO-UHFFFAOYSA-N	180.150	1.275	0	50	ADAA	
O=C(O)c1ccnn1[C@@H]1CC1(F)F	1535645812	CILSPRXKPRJHHU-RXMQYKEDSA-N	188.133	1.161	0	50	ADAA	
Fc1ccccc1-n1ccnn1	1615044205	KPBXXUGQXUXNQZ-UHFFFAOYSA-N	163.155	1.406	0	50	ADAA	
Clc1cccc(N2CCNCC2)c1	4285	VHFVKMTVMIZMIK-UHFFFAOYSA-N	196.681	1.750	0	50	ADAA	biogenic,world
CC(C)(C)C(=O)O	7993	IUGYQRQAERSCNH-UHFFFAOYSA-N	102.133	1.117	0	50	ADAA	endogenous,in-man
Cc1cc(C)nc(C(=O)O)c1	65187	DYOKWPWMTZHTPS-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	401957	BOVPVRGRPPYECC-NKWVEPMBSA-N	186.207	1.050	0	50	ADAA	in-vitro
C[C@H]1CC(=O)[C@H]2CCCC[C@@H]2N1	517428	SEAPKWHFVCCJBB-CIUDSAMLSA-N	167.252	1.496	0	50	ADAA	
O=C1C[C@@H](c2ccc(Cl)cc2)CN1	997170	OVRPDYOZYMCTAK-MRVPVSSYSA-N	195.649	1.944	0	50	ADAA	
C[C@@H]1Cc2cc(C(=O)O)ccc2O1	4124566	NXNQXQFRCVUXIN-ZCFIWIBFSA-N	178.187	1.708	0	50	ADAA	in-vitro
O=C(O)c1cc(-c2cccnc2)[nH]n1	4384472	VZCDZCUPZRFWAW-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	in-vitro
CN(C)c1ccccc1O	5849678	AUABZJZJXPSZCN-UHFFFAOYSA-N	137.182	1.458	0	50	ADAA	in-vitro
Fc1cnc[nH]c1=S	6505195	GFMFDMDRKJUXTO-UHFFFAOYSA-N	130.147	1.278	0	50	ADAA	
O=Cc1cc2c([nH]1)CCCC2	6678070	OORNVNMZVOJKQR-UHFFFAOYSA-N	149.193	1.706	0	50	ADAA	in-vitro
CC(C)c1nc(C(=O)O)cs1	11760836	XHYVJUUPYNCLHY-UHFFFAOYSA-N	171.221	1.965	0	50	ADAA	in-vitro
COC(=O)c1coc2c1C(=O)CCC2	12336680	ZUJPFGJZTCKZGG-UHFFFAOYSA-N	194.186	1.585	0	50	ADAA	
C[C@@H](N)c1c(F)cccc1F	21950201	PDPHGCQJDUZZGM-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
Cc1nc(CNC(C)C)n(C)c1C	22861821	WJADFFPXKFUDLU-UHFFFAOYSA-N	181.283	1.535	0	50	ADAA	
CSc1nc(C)cn2ccnc12	72187458	MUTMRESYFDVMHM-UHFFFAOYSA-N	179.248	1.760	0	50	ADAA	in-vitro
O=C1COc2cccc(F)c2N1	74937901	PPGFMQYLGBSWLA-UHFFFAOYSA-N	167.139	1.157	0	50	ADAA	in-vitro
CN(C)CCNCc1ccccc1F	95212888	HTBXSNPURUNNNU-UHFFFAOYSA-N	196.269	1.477	0	50	ADAA	in-vitro
CC(C)CO[C@H](C)OC1COC1	136268504	BBRFILKOEVZFFL-QMMMGPOBSA-N	174.240	1.420	0	50	ADAA	
NC1(c2ccnc(C(F)F)c2)CC1	214367295	CPCNWISLPXJUJJ-UHFFFAOYSA-N	184.189	1.967	0	50	ADAA	
Cn1ncc(C(F)(F)F)c1C=O	221276076	ATRPJWRNBBALOG-UHFFFAOYSA-N	178.113	1.251	0	50	ADAA	
O=C1[C@H]2[C@H]3S[C@@H]4[C@@H]1[C@@H]1[C@@H]2C[C@@H]3[C@H]41	247711836	KBDSFBQJRJQXSF-CKAIQNIXSA-N	178.256	1.181	0	50	ADAA	
FC1=CCCN(Cc2csnn2)C1	335630028	JNDQJUHFXQQLHO-UHFFFAOYSA-N	199.254	1.597	0	50	ADAA	
CCCC(=O)c1nc(C(=O)O)cs1	757124902	QVCOBZUIMHDVDZ-UHFFFAOYSA-N	199.231	1.824	0	50	ADAA	
C[C@@H]1C[C@H](N)CN[C@@H]1C1CCCCC1	757213829	RDDGEYVVCMNENK-USWWRNFRSA-N	196.338	1.892	0	50	ADAA	
Cc1cccc(C)c1OC[C@@H](O)CN	792388	FPMZNNDIIMFKDZ-JTQLQIEISA-N	195.262	1.002	0	50	ADAA	in-vitro
CCCCCC(=O)O	1529230	FUZZWVXGSFPDMH-UHFFFAOYSA-N	116.160	1.651	0	50	ADAA	endogenous,in-man
COc1cccc(O)c1C	1693955	SIRZAUFJHUZRTI-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
OCc1ccc(S)cc1	2390228	XBKHQENGCLDART-UHFFFAOYSA-N	140.207	1.468	0	50	ADAA	in-vitro
Nc1cnc2[nH]ccc2c1	6643328	PLWBENCHEUFMTN-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
O=C(O)Cc1cccc2[nH]ccc12	15423633	XYJNAOLVFGLFTJ-UHFFFAOYSA-N	175.187	1.795	0	50	ADAA	
Cc1ccccc1[C@@]1(O)CCNC1	19090199	XYLQIZRZZDDGGI-LLVKDONJSA-N	177.247	1.176	0	50	ADAA	in-vitro
CC[C@@H](C)[C@H](C)N	20083498	ZFAGOADKDXXTSV-RITPCOANSA-N	101.193	1.380	0	50	ADAA	in-vitro
COc1cc(C=O)cc(F)c1OC	32222469	KMWSZQLJNRHQES-UHFFFAOYSA-N	184.166	1.655	0	50	ADAA	in-vitro
CC[C@H]1CN2CC[C@H]1C[C@@H]2CN	71771936	HUVUAKNHVGVNGQ-LPEHRKFASA-N	168.284	1.066	0	50	ADAA	
CC(=O)c1cncc(Cl)c1	95628665	CHFDQPBFYDYBIJ-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
O=C1N[C@]23CC=CC[C@@]12CCCC3	100970597	FIOCGJCOBITCLG-MNOVXSKESA-N	177.247	1.765	0	50	ADAA	
C1=C[C@H]2NCCC3=C[C@H]1C=C[C@H]32	101037920	WUZNHJADVDMBJB-JMJZKYOTSA-N	159.232	1.647	0	50	ADAA	
Cc1ccc(C(=O)O)c(C2CC2)n1	166645200	BFGQMHNOBZWPQZ-UHFFFAOYSA-N	177.203	1.966	0	50	ADAA	
COC(=O)[C@H]1CC12CCC(N)CC2	213082734	RTPPOTPUSKTGNM-CCNFQMFXSA-N	183.251	1.067	0	50	ADAA	
CN[C@@H]1Cc2ccccc2[C@@H]1OC	238349661	KUWSEKVWSFNPJR-MNOVXSKESA-N	177.247	1.518	0	50	ADAA	
C[C@@H]1N(O)[C@H]2CCCCC[C@H]2N1O	245327763	QOUUPMQRFFKJRI-AYMMMOKOSA-N	186.255	1.430	0	50	ADAA	
C[C@@H]1[C@H](C(=O)O)[C@@]2(C)CC[C@H]1C(=O)C2	257356101	FUCATPVRKUPOIW-QJSROADHSA-N	196.246	1.712	0	50	ADAA	
Oc1cnc(NCc2ccco2)nc1	261493681	GYUWYMFJFMBHAQ-UHFFFAOYSA-N	191.190	1.387	0	50	ADAA	
Cn1ncc2c1[C@@H](O)CCCC2	1875354310	UWLYUHRGRIACHI-QMMMGPOBSA-N	166.224	1.180	0	50	ADAA	
COc1cccc(CO)c1OC	157466	CRLBBOBKCLYCJK-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	
CCOC(=O)c1ccncc1	388053	MCRPKBUFXAKDKI-UHFFFAOYSA-N	151.165	1.258	0	50	ADAA	
Cc1cc(N)ccc1F	394668	NYMDPDNETOLVBS-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
Cc1cc2occc2c(=O)o1	1392564	BQRGXDDSQWGMSJ-UHFFFAOYSA-N	150.133	1.694	0	50	ADAA	
CCc1ccccc1OCC(=O)O	1600212	DIJUOSYHQYABQM-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	in-vitro
CC(=O)c1cccc(C(=O)O)c1	1641228	CHZPJUSFUDUEMZ-UHFFFAOYSA-N	164.160	1.587	0	50	ADAA	biogenic,in-vitro
C[C@H](N)COCc1ccccc1	1649056	HYUZZQIAJWNRAQ-VIFPVBQESA-N	165.236	1.550	0	50	ADAA	in-vitro
O=C(O)C=C(Cl)Cl	2039450	HYODZVPUCNBWNY-UHFFFAOYSA-N	140.953	1.390	0	50	ADAA	in-vitro
Clc1cc(-n2ccnc2)ncn1	2381628	BOBHIPMYQAROLL-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
Cc1ccc(C(N)=O)cc1F	2382056	OLZRKCCKPQZSPH-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	in-vitro
O=C(O)c1cncc(-n2cccc2)c1	2456126	MBHJQDUXANKYCO-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1CNC(C)C	2559681	IXYVMPXILWDRQA-UHFFFAOYSA-N	181.283	1.535	0	50	ADAA	in-vitro
COC(=O)[C@H](C(C)=O)C(C)C	2574185	DWMUXGFADNZQQV-ZETCQYMHSA-N	158.197	1.021	0	50	ADAA	
CC(=O)c1cc(C)ccc1[S@](C)=O	4794638	HRAWKZRPJBYTSP-CYBMUJFWSA-N	196.271	1.935	0	50	ADAA	
Cc1cc(CCCO)ccn1	8701022	UMXAJVQJBCZNOR-UHFFFAOYSA-N	151.209	1.315	0	50	ADAA	
Cc1c(Br)cnn1C	14988517	YWTIJBYUQXQACR-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
Cc1cccc(N2CCC(N)CC2)c1	15635494	SHBGGHPQJBACEI-UHFFFAOYSA-N	190.290	1.923	0	50	ADAA	
CCOC(=O)C[C@@H](N)CC(C)C	19089747	KYJZDENXIPFFJX-QMMMGPOBSA-N	173.256	1.313	0	50	ADAA	in-vitro
CCNCC(C)(C)C	19090675	WHXPIXBWEZSBJL-UHFFFAOYSA-N	115.220	1.642	0	50	ADAA	in-vitro
COCCCN[C@H](C)c1ccncc1	20142357	RNMGLOCRLYHHMK-SNVBAGLBSA-N	194.278	1.769	0	50	ADAA	
COC(=O)c1ccc(C)c(F)c1	21300659	RAFFOVQBMRBRCS-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
CCOC(=O)c1cc(OC)ccc1N	37475555	POJXEDATMPDTHT-UHFFFAOYSA-N	195.218	1.454	0	50	ADAA	
N[C@H](CO)c1cccc(Cl)c1	38124674	HLXHAXFWWGYXQW-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	in-vitro
COc1sccc1C=O	75528608	UIUKIKLGNRUZJK-UHFFFAOYSA-N	142.179	1.569	0	50	ADAA	in-vitro
C[C@@H]1CCCN([C@H](C)CO)C1	215633517	IVFMCLNSQCOKJU-RKDXNWHRSA-N	157.257	1.099	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2C[C@@H]3[C@@H]4[C@@H]2[C@@H]2CC[C@@H]4[C@H]2[C@H]13	247708324	GSSBOPAJULYSHJ-MTYFSTFDSA-N	176.259	1.515	0	50	ADAA	
CCN(CC)C1CC(C(=O)O)C1	259263079	QCYQVHBFYLSJGJ-UHFFFAOYSA-N	171.240	1.191	0	50	ADAA	
COC(=O)c1cc(C2CCCC2)n[nH]1	259839403	PLAIUWNUQMXZMC-UHFFFAOYSA-N	194.234	1.854	0	50	ADAA	
CCOc1ccc(O)c(F)n1	261493660	GROUZLLBYJPWPO-UHFFFAOYSA-N	157.144	1.325	0	50	ADAA	
CC(C)[C@H]1NCC12CC=CC2	328599948	UVFKHAYIHHGRDG-SECBINFHSA-N	151.253	1.951	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@H](C2CC2)C1	952884623	IVNLTAIEDCTXJH-ZJUUUORDSA-N	195.262	1.246	0	50	ADAA	
Nc1ccc2cncc(F)c2c1	1857778061	ZYNQIKGLQNBVRE-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
NC1CC(=C2CCC2)C1	1857778203	NNSOUEKCDSAFPC-UHFFFAOYSA-N	123.199	1.588	0	50	ADAA	
O=C(C1CC1)N1CCc2ccccc21	142700	GDLNXGWSSKHZBZ-UHFFFAOYSA-N	187.242	1.986	0	50	ADAA	
CC(=O)c1ccc(O)c(C(=O)O)c1	163369	NZRDKNBIPVLNHA-UHFFFAOYSA-N	180.159	1.293	0	50	ADAA	biogenic,in-vitro
Nc1ccc(F)c(F)c1F	164526	WRDGNXCXTDDYBZ-UHFFFAOYSA-N	147.099	1.686	0	50	ADAA	in-vitro
O=c1cccccc1Cl	390989	MTHNMAUDCHXFMM-UHFFFAOYSA-N	140.569	1.700	0	50	ADAA	in-vitro
CC1=CC(=O)OC(C)(C)O1	391991	XFRBXZCBOYNMJP-UHFFFAOYSA-N	142.154	1.200	0	50	ADAA	
CCOc1cc(CO)ccc1OC	401259	DPHGMDVPFZLOBU-UHFFFAOYSA-N	182.219	1.586	0	50	ADAA	in-vitro
Nc1c(F)c(F)c(F)c(F)c1F	2022414	NOXLGCOSAFGMDV-UHFFFAOYSA-N	183.079	1.964	0	50	ADAA	in-vitro
CCCc1cc2c(=O)[nH]cnc2s1	2532690	YJYCTLYZGLNSLB-UHFFFAOYSA-N	194.259	1.937	0	50	ADAA	
CCOc1nccnc1C(C)C	2575509	LTAUBPVQMBOANV-UHFFFAOYSA-N	166.224	1.999	0	50	ADAA	
CCNC(=O)/C(=C\N1CCCC1)CC	3075363	KLNORWCMJNRTSI-KTKRTIGZSA-N	196.294	1.512	0	50	ADAA	
CC[C@H]1CC[C@@H](C)NC1	3875733	XOFNHZHCGBPVGJ-SFYZADRCSA-N	127.231	1.785	0	50	ADAA	in-vitro
N=C(N)SCc1ccccc1F	4377625	MBXWVHSMOANKNW-UHFFFAOYSA-N	184.239	1.952	0	50	ADAA	
Cn1cccc(O)c1=S	5510570	SQEXIHSVVCJZTQ-UHFFFAOYSA-N	141.195	1.460	0	50	ADAA	
CC(=O)N1[C@H](C)CCC[C@H]1C	6250145	OTFMUXMZDXCCIS-HTQZYQBOSA-N	155.241	1.796	0	50	ADAA	
N[C@@H](CCc1ccccc1)C(=O)O	8075874	JTTHKOPSMAVJFE-VIFPVBQESA-N	179.219	1.031	0	50	ADAA	in-vivo
Cc1cccnc1	8294958	ITQTTZVARXURQS-UHFFFAOYSA-N	93.129	1.390	0	50	ADAA	in-vivo
O=C1CS[C@@H]2CCCC[C@@H]2O1	12343542	UBVZSANIIDEPCE-NKWVEPMBSA-N	172.249	1.588	0	50	ADAA	
Nc1nc2cc(C(=O)O)ccc2s1	14808185	RPSPJTVLMPMYKL-UHFFFAOYSA-N	194.215	1.577	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2cccc(Cl)c12	14983411	NKNNSGQMRFCVRC-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
O=C(NC1CC1)c1cc(F)cc(F)c1	23119821	SICLHRXJIJCCNL-UHFFFAOYSA-N	197.184	1.857	0	50	ADAA	
Cc1cc2[nH]cnc2c(N)c1C	36245276	LJDXEBIUFPHIKD-UHFFFAOYSA-N	161.208	1.762	0	50	ADAA	in-vitro
Cc1ccc(OC2CNC2)cc1	38580694	IKXZLYWIOATIPO-UHFFFAOYSA-N	163.220	1.346	0	50	ADAA	in-vitro
NC1=NC[C@@H](C(F)(F)F)CC1	64370245	DITSDQZSJRLVRD-BYPYZUCNSA-N	166.146	1.316	0	50	ADAA	in-vitro
CC(=O)c1ncc(F)cc1F	66054735	DLGIFMVJOGACLY-UHFFFAOYSA-N	157.119	1.562	0	50	ADAA	in-vitro
Nc1c(Cl)ccn2ccnc12	74377380	HWLWZSTVJCUKTH-UHFFFAOYSA-N	167.599	1.570	0	50	ADAA	in-vitro
OC[C@@H]1C[C@H]2C=C[C@H]1C2	100112295	LUMNWCHHXDUKFI-FXQIFTODSA-N	124.183	1.191	0	50	ADAA	in-vitro
Fc1[nH]ncc1Br	212201581	DSMSQFNGAMOGCW-UHFFFAOYSA-N	164.965	1.311	0	50	ADAA	in-vitro
Nc1cccc2ncc(O)cc12	215773652	YMXQIJJAGDBYPH-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
O=C1C[C@H](C(F)(F)F)CCN1	218264002	RFFLIOIYAGSNSJ-SCSAIBSYSA-N	167.130	1.075	0	50	ADAA	in-vitro
CC1(C)[C@H](O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1O	257356234	GYGNFFQNMXSSQE-HGQQYVGVSA-N	196.290	1.410	0	50	ADAA	
O=C(O)CC1(CO)CCCC1	258468981	HZGURCJYWQLCHE-UHFFFAOYSA-N	158.197	1.014	0	50	ADAA	
COCCOc1ccc(F)c(O)c1	261493875	LDXNSJLWELXPFH-UHFFFAOYSA-N	186.182	1.557	0	50	ADAA	
Fc1cnc(NC[C@@H]2CC23CC3)nc1	334970305	TYWFKWZHXFGQKI-ZETCQYMHSA-N	193.225	1.828	0	50	ADAA	
CNC[C@@H]1OCc2ccccc21	1307292652	SBABLCJIPCFTEG-JTQLQIEISA-N	163.220	1.477	0	50	ADAA	
NCC1(CC(=O)O)CCCCC1	4949	UGJMXCAKCUNAIE-UHFFFAOYSA-N	171.240	1.370	0	50	ADAA	biogenic,fda
Cc1cc(N)c(O)cc1C	31294	JEASLLCHQHBBGM-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	
CN1C(C)(C)CC(N)CC1(C)C	66134	CGXOAAMIQPDTPE-UHFFFAOYSA-N	170.300	1.597	0	50	ADAA	
COc1ccc(C(=O)O)cc1F	225404	HYNNNQDQEORWEU-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
O=C(O)c1c(F)cc(F)cc1F	389658	SJZATRRXUILGHH-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	in-vitro
NC1(C(=O)O)C2CC3CC(C2)CC1C3	1728294	WQMQRNCPZFUGID-UHFFFAOYSA-N	195.262	1.225	0	50	ADAA	in-vitro
CCOCOCC	1866961	KLKFAASOGCDTDT-UHFFFAOYSA-N	104.149	1.017	0	50	ADAA	
Cc1ccc(CO)c(C)c1	2018470	QUIMJTKRVOBTQN-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
CCn1cc(/C=C/C(=O)O)c(C)n1	2389257	HCQQCFZNYLKPOS-SNAWJCMRSA-N	180.207	1.309	0	50	ADAA	in-vitro
Fc1ccc(OC2CNC2)cc1	2548666	ZDIPYYPSOHMOMO-UHFFFAOYSA-N	167.183	1.176	0	50	ADAA	in-vitro
C1=CC2(C=C1)CC2	2560366	KPDOKSJMJMDRQA-UHFFFAOYSA-N	92.141	1.893	0	50	ADAA	in-vitro
CC(C)C(=O)NC1CCCC1	5284462	JOOXCEMFUJGLNJ-UHFFFAOYSA-N	155.241	1.701	0	50	ADAA	in-vitro
O=C1N[C@@H]2C3C[C@@H]4C[C@H](C3)CC2(C4)O1	12341805	ZGVFSOAMOWPNOB-FUEUGIDQSA-N	193.246	1.674	0	50	ADAA	
CNc1c(N)c(=O)oc2ccccc12	13545222	VUGQMTSDCGZIHF-UHFFFAOYSA-N	190.202	1.417	0	50	ADAA	
Oc1cnc2ccoc2c1	18544473	OLHWCNQIOPVTNP-UHFFFAOYSA-N	135.122	1.533	0	50	ADAA	in-vitro
CNCCc1nc2ccc(F)cc2[nH]1	19088954	MESKRXUBBFGAKG-UHFFFAOYSA-N	193.225	1.464	0	50	ADAA	in-vitro
CC1(C)C[C@H]1CO	19093377	HCRFKZNNRFJHKW-YFKPBYRVSA-N	100.161	1.025	0	50	ADAA	in-vitro
COC(=O)[C@@H](N)c1cccc(C)c1	19093413	HPQOSIYPZHTTTE-VIFPVBQESA-N	179.219	1.168	0	50	ADAA	in-vitro
C[C@]12CCCC(=O)[C@H]1C2	32214781	UEILJFFGJJRFFG-HTRCEHHLSA-N	124.183	1.766	0	50	ADAA	
COc1ccc2c(=O)c(N)coc2c1	39218922	OGHLYDLAKNGYQK-UHFFFAOYSA-N	191.186	1.384	0	50	ADAA	in-vitro
O=C(O)C12CCC(O)(CC1)CC2	39246746	LXQJPKMORWPZGM-UHFFFAOYSA-N	170.208	1.156	0	50	ADAA	in-vitro
O[C@H]1CCC1=C1CCC1	45069813	POCVIFRMYBFSMW-QMMMGPOBSA-N	124.183	1.622	0	50	ADAA	
CCn1ccnc1Br	50607546	KRTIATFLKKNABS-UHFFFAOYSA-N	175.029	1.666	0	50	ADAA	in-vitro
Nc1nc(Cl)c(C(=O)O)s1	84236372	BDOPEUXGSHVFOA-UHFFFAOYSA-N	178.600	1.077	0	50	ADAA	in-vitro
NCC1(F)CCCCC1	88189747	AATBWVUULWNXOC-UHFFFAOYSA-N	131.194	1.618	0	50	ADAA	in-vitro
CC1(C2CCNCC2)COC1	95630851	QENYGWCEDFQCPN-UHFFFAOYSA-N	155.241	1.023	0	50	ADAA	
CC1=C(C)[N+](=O)C(C)(C)[C@@H](C)N1O	136851683	XZKISPSGJSYORA-MRVPVSSYSA-N	185.247	1.889	0	50	ADAA	
CCCNc1ncc(Cl)cn1	168029528	SZVFBKHADMTBQJ-UHFFFAOYSA-N	171.631	1.952	0	50	ADAA	
Fc1cnc2c(c1)NCCC2	238550125	LQCUIARCTARGQL-UHFFFAOYSA-N	152.172	1.579	0	50	ADAA	
C=C=CCN=c1nc(C)[nH]s1	408518461	JKDKCAZFGWERCR-UHFFFAOYSA-N	167.237	1.021	0	50	ADAA	
CCOC(=O)C1=C(C)[C@H](C)N=N1	642880684	MJSHRSYDCLJJOH-LURJTMIESA-N	168.196	1.678	0	50	ADAA	
O=C(c1ncc(CO)s1)C(F)F	757126362	WFMFQHXDEGZVOT-UHFFFAOYSA-N	193.174	1.083	0	50	ADAA	
C=CC(=O)NC1CC2(C1)CC2(F)F	888098287	JQWGYEXVXHTKDY-UHFFFAOYSA-N	187.189	1.476	0	50	ADAA	
O=C(O)c1ccc2c(c1)CCO2	39810	YXYOLVAXVPOIMA-UHFFFAOYSA-N	164.160	1.320	0	50	ADAA	biogenic,in-vitro
COC(=O)c1ccc2nsnc2c1	71458	LRMFSMKHXKDUDG-UHFFFAOYSA-N	194.215	1.478	0	50	ADAA	
c1ccc(-n2cncn2)cc1	1611276	CGRLXLHYYDSTKR-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	in-vitro
CCOC(=O)n1cccc1	1634244	YHANFZMYRFWIID-UHFFFAOYSA-N	139.154	1.493	0	50	ADAA	in-vitro
COc1ccc2sc(=O)[nH]c2c1	2018875	STFOYVOEMLDYJL-UHFFFAOYSA-N	181.216	1.598	0	50	ADAA	
NC(=O)c1cc(Cl)ccc1F	2382084	VTSILFLCXIRODM-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
CNCc1ccc(-n2ccnc2)cc1	4262692	VZIBQMZVUZDSFA-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	in-vitro
CCc1cccc(N)n1	5197414	JXKAUUVMXZIJNZ-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
CC(C)CNCc1ccncc1	5817306	JFINAHAVXGIORL-UHFFFAOYSA-N	164.252	1.827	0	50	ADAA	
Cc1cc(N)cnc1Br	12496063	IEONGQZSAUAAKH-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CCC[C@H](N)c1nccn1C	19092178	FBTHRJBKKWLZTR-ZETCQYMHSA-N	153.229	1.220	0	50	ADAA	
Cc1ccc(SCC(=O)O)nc1	19432344	KMMNNEQNFNTSPD-UHFFFAOYSA-N	183.232	1.567	0	50	ADAA	
COC(=O)c1cnn2ccccc12	30678646	VOBULDVRGTTWJY-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
CCOC(=O)c1nocc1C	34344716	GLIAHNBDYLZILU-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)CN1CCC(C)CC1	35133605	XUKLBVAKWHENTH-JTQLQIEISA-N	199.294	1.527	0	50	ADAA	
Clc1cnc(Br)nc1	36533248	QZOXTQMVQQUSCA-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
CC1CCN([C@@H]2CCCNC2)CC1	37246807	OFJFUSPUMDOMFN-LLVKDONJSA-N	182.311	1.470	0	50	ADAA	in-vitro
O=CNCc1ccc(Cl)cc1	38312324	YDLAQBRNNOLMIH-UHFFFAOYSA-N	169.611	1.586	0	50	ADAA	
NC1CCC(O)(C(F)(F)F)CC1	57218914	XQZKKRXYSBWMAL-UHFFFAOYSA-N	183.173	1.181	0	50	ADAA	
OCCNc1ncc(Cl)cc1F	65337535	VEFGPFBKFFVDEQ-UHFFFAOYSA-N	190.605	1.278	0	50	ADAA	in-vitro
COC(=O)c1cnc2[nH]ccc2c1F	95708167	NYBFZFSVBNMCRD-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
Nc1nnc(Cl)cc1Cl	144826325	KHWQTMSISRCANV-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	
COC(=O)[C@H]1CCCCC(C)(C)C1=O	168039394	HAAQXBYJIKIBOX-QMMMGPOBSA-N	198.262	1.945	0	50	ADAA	
CC1(C)[C@H]2CC[C@@](O)(CO)[C@H]1C2	198110175	VXXAKGMRLUXFQH-OYNCUSHFSA-N	170.252	1.166	0	50	ADAA	
Cc1ccc2c(c1)CN(CCO)C2	307751329	NPJRKFWPSKNOQB-UHFFFAOYSA-N	177.247	1.303	0	50	ADAA	
NC[C@H]1CCC[C@H](C(F)(F)F)O1	669371596	JIFZIESCAUWHNQ-PHDIDXHHSA-N	183.173	1.445	0	50	ADAA	
N[C@@H](c1nccs1)C1(O)CCC1	958528338	NFNFAJIEUGXNLR-LURJTMIESA-N	184.264	1.058	0	50	ADAA	
C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1	10163	WUTYZMFRCNBCHQ-PSASIEDQSA-N	199.319	1.560	0	50	ADAA	fda
O=C1CSc2nc3ccccc3n21	39272	CFXICROPFOOZFI-UHFFFAOYSA-N	190.227	1.782	0	50	ADAA	
CCc1ncc(C)nc1CC	156048	PSINWXIDJYEXLO-UHFFFAOYSA-N	150.225	1.910	0	50	ADAA	endogenous,in-man
OC[C@@H](O)c1ccccc1Cl	403281	YGOPULMDEZVJGI-MRVPVSSYSA-N	172.611	1.366	0	50	ADAA	in-vitro
COc1cccc(S(C)(=O)=O)c1	1575628	YMYKXUBZPNRRQD-UHFFFAOYSA-N	186.232	1.099	0	50	ADAA	
O=Cc1ccc(O)cc1Cl	2510171	ZMOMCILMBYEGLD-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	
COc1ccc(C(C)=O)c(N)c1	2539090	FOFUOGSRVUOROJ-UHFFFAOYSA-N	165.192	1.480	0	50	ADAA	in-vitro
COc1cc(Cl)cc(C=O)c1O	2573073	PQKYPMGTDHNSRL-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	
Cc1cc(N)n(C2CCCC2)n1	4559694	MNOPOOFSVGTODG-UHFFFAOYSA-N	165.240	1.889	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(N(C)C)cc1	4773460	XZEJXEZIWLTFJR-UHFFFAOYSA-N	178.235	1.711	0	50	ADAA	
C1=CCC23CC=CCC2(C1)N3	4831029	DUYZYBHSKXBARX-UHFFFAOYSA-N	147.221	1.767	0	50	ADAA	
Nc1nc2ccccc2o1	8581625	JPBLHOJFMBOCAF-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	
NCCCOC1CCCC1	19092576	FWQQFSANSSOLKN-UHFFFAOYSA-N	143.230	1.294	0	50	ADAA	in-vitro
NNCc1c(F)cccc1Cl	19171075	NKFCYZBTEJQTNX-UHFFFAOYSA-N	174.606	1.442	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccc(N)c1	19726664	JEVUURMJLRJOSG-UHFFFAOYSA-N	179.219	1.374	0	50	ADAA	in-vitro
Cc1oc2c(c1C(=O)O)C(=O)CCC2	20082938	RDTZWOOKIBKFCJ-UHFFFAOYSA-N	194.186	1.805	0	50	ADAA	biogenic,in-vitro
Fc1cccc([C@H]2CCNC2)c1	23508852	RQGYSXVZGVZRPG-VIFPVBQESA-N	165.211	1.903	0	50	ADAA	in-vitro
COCc1cccc(O)c1	34224441	AAVSHQOVBKPECT-UHFFFAOYSA-N	138.166	1.539	0	50	ADAA	in-vitro
Cc1cnc(Cl)cn1	35569620	XSDAJECCWPYVGW-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC[C@@H](C(F)(F)F)NC1	36855390	DGKCYZIRPSURQY-UHNVWZDZSA-N	197.156	1.002	0	50	ADAA	
Clc1ccn2ccnc2c1	38339253	NGHRUBVFDAKWBC-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
CN1CCCC2(CCNCC2)CC1	67425126	DZAMDNTYVOESPM-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	in-vitro
COC(=O)C1CC(F)(F)C1	72193732	KXPLKLQVORGLGC-UHFFFAOYSA-N	150.124	1.205	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccnc1Cl	72194089	BOAKAIDVPSXXTO-UHFFFAOYSA-N	199.637	1.841	0	50	ADAA	in-vitro
O=C(O)[C@H]1NCCc2cc(F)ccc21	74245350	OXOUVNLVPPEGSB-VIFPVBQESA-N	195.193	1.097	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCC(=O)CC1(C)C	75824257	VNJMCDQYRCNFIM-MRVPVSSYSA-N	184.235	1.555	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCc2cncn21	82046772	KKVFMRXKYPNVQU-SECBINFHSA-N	194.234	1.324	0	50	ADAA	
COC(=O)[C@@H]1Cc2ccccc21	85577400	XWGYSWFRKUQSLL-SECBINFHSA-N	162.188	1.499	0	50	ADAA	
O=C(O)c1cccc2nscc12	98180772	YAFYLKLDOSWFAI-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
Cn1cc(-c2cnc(F)c(F)c2)cn1	139788621	GFHXYORKLHVVET-UHFFFAOYSA-N	195.172	1.760	0	50	ADAA	
CC[C@@H](C)[C@H](OC)C(=O)O	159685980	KLYDNPOWPQIVGF-RITPCOANSA-N	146.186	1.132	0	50	ADAA	in-vitro
Cc1cc(CO)cc(C)c1CN	167113294	GCAPTLCHEBIWGU-UHFFFAOYSA-N	165.236	1.254	0	50	ADAA	
OC[C@H]1[C@H]2C=CC[C@H]1C=C2	216333452	CKTKYBQEADYAJW-CIUDSAMLSA-N	136.194	1.357	0	50	ADAA	
COc1ccc2c(n1)[C@@H](C(=O)O)CC2	238399876	LNQCDKZIQLOEBG-ZETCQYMHSA-N	193.202	1.205	0	50	ADAA	
NC[C@@H]1CCCC2(CCC2)O1	306950419	YXMQKGPSAJWROV-QMMMGPOBSA-N	155.241	1.437	0	50	ADAA	
CCC(C)(C)OC1CN(C(C)=O)C1	521399826	WKDDKHZJDGAXRG-UHFFFAOYSA-N	185.267	1.422	0	50	ADAA	
C=CC(=O)N[C@H](CC)[C@H]1CCCOC1	723767837	DTHXZQZHNAIFFC-VHSXEESVSA-N	197.278	1.494	0	50	ADAA	
NC[C@@H]1CC=C2C(F)=CC=C2O1	2049178278	WWWJODFDUFJJEE-LURJTMIESA-N	167.183	1.411	0	50	ADAA	
Cc1ccc(CON)cc1	167561	MLWXTMVARHZBPA-UHFFFAOYSA-N	137.182	1.385	0	50	ADAA	in-vitro
O=C(O)CC[C@H]1CCCCC1=O	225902	JCIZEWRBCTUEFG-SSDOTTSWSA-N	170.208	1.611	0	50	ADAA	
CN(C)Cc1ccc(C(=O)O)cc1	346196	ABFSTRGQQNSRNH-UHFFFAOYSA-N	179.219	1.446	0	50	ADAA	in-vitro
Oc1ccc(O)c(Br)c1	388415	REFDOIWRJDGBHY-UHFFFAOYSA-N	189.008	1.860	0	50	ADAA	
O=C(O)Cc1nc2ccccc2o1	559690	YMRAQUVISUIUNK-UHFFFAOYSA-N	177.159	1.455	0	50	ADAA	in-vitro
Nc1cccc2c1NCCC2	2563262	LILSBXJJIIFDGR-UHFFFAOYSA-N	148.209	1.627	0	50	ADAA	in-vitro
Cc1ncc(CC(=O)O)s1	3881058	DVFWNODYANYNMC-UHFFFAOYSA-N	157.194	1.079	0	50	ADAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@H](C(=O)O)[C@H]1C(=O)O	3995305	CSNFONFXEJPFQA-YWIQKCBGSA-N	198.218	1.230	0	50	ADAA	
O=C1CCC(=O)N1c1ccccc1O	4006278	QGMHYVXVMJXSEK-UHFFFAOYSA-N	191.186	1.046	0	50	ADAA	in-vitro
OCC(F)(F)[C@@H](F)C(F)(F)F	4262388	LVFXLZRISXUAIL-UWTATZPHSA-N	182.063	1.514	0	50	ADAA	in-vitro
Cc1ncc(Cl)c(N)n1	4566331	OJQYZICTUHBDSJ-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	
OC1=Nc2ccccc2C2=NCCN12	6576379	DHPVDUHIDQLHST-UHFFFAOYSA-N	187.202	1.308	0	50	ADAA	
OCc1cnc2[nH]ccc2c1	6643336	HECHZAPQJASYJL-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
FCC(F)(F)F	8214630	LVGUZGTVOIAKKC-UHFFFAOYSA-N	102.030	1.518	0	50	ADAA	world
Cc1nc(-c2cccc(N)c2)no1	8700480	CTRGRIHPFAVSOF-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CC(C)Cn1cccn1	12395518	HGZORUNWJQFEJI-UHFFFAOYSA-N	124.187	1.539	0	50	ADAA	in-vitro
O=C(c1ccccn1)[C@@H]1CCCO1	19091690	RBYCNYKROLTBCM-VIFPVBQESA-N	177.203	1.443	0	50	ADAA	in-vitro
N[C@H]1Cc2cccc(F)c2C1	39088459	FJAYLUFWDPGQSK-ZETCQYMHSA-N	151.184	1.252	0	50	ADAA	
O=C1CCCN(C2CCCC2)C1	40448563	GBWPGGCAYKOXKD-UHFFFAOYSA-N	167.252	1.594	0	50	ADAA	in-vitro
NC1(c2ccco2)CC1	54456671	BLKLFVBDULKZET-UHFFFAOYSA-N	123.155	1.227	0	50	ADAA	in-vitro
CC(=O)c1ccn2ccnc2c1	82850181	NUOQSUYSPVAFNO-UHFFFAOYSA-N	160.176	1.537	0	50	ADAA	in-vitro
NC[C@H]1CCC(F)(F)C1	84239540	MBNJAGKPJGONBM-YFKPBYRVSA-N	135.157	1.381	0	50	ADAA	in-vitro
CO[C@@H](C[S@@](C)=O)c1ccccn1	95918171	LHQWQVOBDSXFJX-ZANVPECISA-N	199.275	1.148	0	50	ADAA	
CCC1=C(C)CN(C(C)=O)C1=O	206135923	WZPUHXJJUYXZBZ-UHFFFAOYSA-N	167.208	1.102	0	50	ADAA	
O=c1[nH]ccc2[nH]c3c(c12)CCCC3	238634472	VLTITUOEOACRKP-UHFFFAOYSA-N	188.230	1.735	0	50	ADAA	
O=C(O)c1cccc2c(O)cncc12	253533010	HPBNCFIVCWLWMZ-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
c1cnc(N[C@@H]2CCCOCC2)nc1	306305610	IVTNAEDLEXNSBW-SECBINFHSA-N	193.250	1.458	0	50	ADAA	
FC1(F)CC2(CCCNC2)C1	606301327	GLJLMAQBRSLZNS-UHFFFAOYSA-N	161.195	1.785	0	50	ADAA	
O=C(O)c1ccc(F)cc1	159828	BBYDXOIZLAWGSL-UHFFFAOYSA-N	140.113	1.524	0	50	ADAA	in-vitro
CNc1nc(C)cs1	330652	DGBNDUXTMUGNGM-UHFFFAOYSA-N	128.200	1.493	0	50	ADAA	in-vitro
c1ccc(CCN2CCCC2)nc1	393798	OXEFHEYEQUISKC-UHFFFAOYSA-N	176.263	1.720	0	50	ADAA	in-vivo
O=[P@@H](O)[C@@H](O)c1ccccc1	394981	DPQYARCVTAMMLE-SSDOTTSWSA-N	172.120	1.145	0	50	ADAA	in-vitro
NC(=O)CCC1CCCC1	505431	IRMJJWOCROUNFY-UHFFFAOYSA-N	141.214	1.442	0	50	ADAA	
Cc1cc(C(=O)O)n(C(F)F)n1	2537902	RJMWVXOLEQPRON-UHFFFAOYSA-N	176.122	1.285	0	50	ADAA	in-vitro
C[C@@H]1CCCCN1CCCN	4226735	YYAYTNPNFKPFNG-SECBINFHSA-N	156.273	1.210	0	50	ADAA	
Cc1cc(Cl)nc(N(C)C)n1	5765220	JDYDIHVYOFAERC-UHFFFAOYSA-N	171.631	1.504	0	50	ADAA	in-vitro
O=Cc1ccc(-c2cc[nH]n2)o1	6666971	VPLDPCCHOYJXRT-UHFFFAOYSA-N	162.148	1.482	0	50	ADAA	
CN[C@H](C(=O)O)c1ccccc1	8076474	HGIPIEYZJPULIQ-QMMMGPOBSA-N	165.192	1.032	0	50	ADAA	biogenic,in-vitro
Cc1csc([C@H](C)CN)n1	11883514	VFPDFRBRTYGSRB-RXMQYKEDSA-N	156.254	1.514	0	50	ADAA	in-vitro
Nc1nc(Br)cs1	17044502	QJPQUNWGOHADOB-UHFFFAOYSA-N	179.042	1.488	0	50	ADAA	in-vitro
Sc1n[nH]c(-c2ccccc2)n1	18128984	JRLMMJNORORYPO-UHFFFAOYSA-N	177.232	1.760	0	50	ADAA	
CC(C)c1csc(C(=O)O)n1	19089000	RDWHKWXYJQUZNS-UHFFFAOYSA-N	171.221	1.965	0	50	ADAA	in-vitro
c1ccc(C2CCNCC2)nc1	19686484	KVNQCSIGNRPHHM-UHFFFAOYSA-N	162.236	1.549	0	50	ADAA	in-vitro
Cc1ncnc(Cl)c1C	39052972	MJRSZADMKJVGQV-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
O=Cc1cccc2[nH]ncc12	39061553	FPJXNCKSPFGQGC-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
COc1cncc(Br)n1	44116820	FUBVVTKSPREWBI-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
Nc1ccccc1-c1cn[nH]c1	70994375	WAAANSCCPITGMD-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cc(Cl)n1	95932994	RSVVRJLGYCOGDB-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	
N[C@@H](C1CCC1)[C@H]1CCCO1	161381893	HQFXMIBPOZEPTP-BDAKNGLRSA-N	155.241	1.293	0	50	ADAA	in-vitro
CC[C@@H](N)C(C)(F)F	211616891	YSRFRZJWLUBKFM-SCSAIBSYSA-N	123.146	1.379	0	50	ADAA	
C[C@H]1NCC[C@@H]1N1CCCCC1	306159963	DUBHFSUJTMTSKL-ZJUUUORDSA-N	168.284	1.223	0	50	ADAA	
FC1(F)CC(N[C@H]2CCSC2)C1	307011901	KIHJZGZARHKQDX-LURJTMIESA-N	193.262	1.879	0	50	ADAA	
CC(C)(C)CNCc1ccc(O)nc1	392756397	MUZSJBAYMMMPQI-UHFFFAOYSA-N	194.278	1.923	0	50	ADAA	
C=CC(=O)N[C@H]1CCCC[C@@H]1OC	885431994	LZOHAOZKEALQKU-IUCAKERBSA-N	183.251	1.246	0	50	ADAA	
CC1([C@H]2CCCNC2)CC1	1535823196	MLLLPSIIDFDSEJ-QMMMGPOBSA-N	139.242	1.786	0	50	ADAA	
Nc1ccc(Cl)c(N)c1	388158	ZWUBBMDHSZDNTA-UHFFFAOYSA-N	142.589	1.504	0	50	ADAA	in-vitro
Nc1nc2ccc(Cl)nc2s1	1510874	WCCLUBJCLSIZOC-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	in-vitro
O=S(=O)(O)c1ccc(Cl)cc1	1700242	RJWBTWIBUIGANW-UHFFFAOYSA-N	192.623	1.587	0	50	ADAA	in-vitro
CCNC(=O)c1ccccc1N	2029137	LNWRHZQXMAQTLH-UHFFFAOYSA-N	164.208	1.019	0	50	ADAA	in-vitro
N[C@H](CCO)c1ccccc1	2570197	SEQXIQNPMQTBGN-SECBINFHSA-N	151.209	1.069	0	50	ADAA	in-vitro
CCOC(=O)c1sc(N)cc1C	2578546	QMRFJZLWZKXXEH-UHFFFAOYSA-N	185.248	1.815	0	50	ADAA	in-vitro
Sc1nc2ncccc2o1	3884046	BRSZJWYJYOGBGK-UHFFFAOYSA-N	152.178	1.512	0	50	ADAA	in-vitro
O=Cc1cc2ccccc2[nH]1	4100123	SBNOTUDDIXOFSN-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	biogenic,in-vitro
Cc1cc2c(cc1C=O)OCO2	4526038	XEVMQFARCBZBRP-UHFFFAOYSA-N	164.160	1.536	0	50	ADAA	in-vitro
CC(=O)CC(=O)N1CCCC[C@H]1C	4578826	JWNFIWRPCZDYNI-MRVPVSSYSA-N	183.251	1.367	0	50	ADAA	in-vitro
Oc1cc(Cl)sn1	9226750	XFIPRDRBFGJGIZ-UHFFFAOYSA-N	135.575	1.502	0	50	ADAA	in-vitro
O=C(c1cccs1)[C@H]1CCCNC1	11630718	OXBHNXNHYVNYTJ-QMMMGPOBSA-N	195.287	1.930	0	50	ADAA	in-vitro
OC1=Nc2ccccc2NC1	16916053	HYTIPJFUWHYQON-UHFFFAOYSA-N	148.165	1.700	0	50	ADAA	in-vitro
Cc1ccn2c(CN)cnc2c1	19767714	DREWDYPXEFVAMR-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
Clc1ccc([C@H]2CNCCN2)cc1	32499139	OTOVNNDSINVUBR-SNVBAGLBSA-N	196.681	1.574	0	50	ADAA	in-vitro
CC(C)C[C@H](C)N1CCNCC1	32919442	UAUWDLCUDIOLQP-JTQLQIEISA-N	170.300	1.326	0	50	ADAA	in-vitro
COc1ccnc(Cl)c1N	34744552	WFRJJULDLVGSNR-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
COC(=O)c1cc(F)cc(OC)c1	47202385	BSYKISDBSMNCOG-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
CN(C)CCCNCc1cccnc1	57360162	CFERMQFPVPIPKJ-UHFFFAOYSA-N	193.294	1.123	0	50	ADAA	
CCOC(=O)c1cnn(CC)c1	83601980	XDGRKQJBBYAGQA-UHFFFAOYSA-N	168.196	1.080	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)CCC(O)=N2	95932929	DUFYYKGNRAMGNG-UHFFFAOYSA-N	191.186	1.919	0	50	ADAA	in-vitro
O=S1(=O)[C@H]2C=CCC[C@H]1C=C2	100971922	ISCBLJUYGMLOIX-YUMQZZPRSA-N	170.233	1.058	0	50	ADAA	
C[C@@H]1C[C@@H](C)CN(C#N)C1	168159264	YKEIKOPKKLMDGP-HTQZYQBOSA-N	138.214	1.445	0	50	ADAA	
Nc1cccc(-[n+]2ccccc2)c1	214617186	JKTABYUWTIILAR-UHFFFAOYSA-N	171.223	1.546	0	50	ADAA	in-vitro
O=c1oc2cc(O)cc(O)c2s1	238720174	SIOJEWSWLKEPKJ-UHFFFAOYSA-N	184.172	1.266	0	50	ADAA	
COC(=O)[C@@](C)(OC)c1ccccc1	393294	WTJXNPULTNEMBX-NSHDSACASA-N	194.230	1.721	0	50	ADAA	
CCOc1ccc(C(=O)O)c(O)c1	394631	DVZPQHRWOUXUPU-UHFFFAOYSA-N	182.175	1.489	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1cc(F)cc(F)c1	406431	PHMLPPFFMSRWBK-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	in-vitro
Nc1ccc(-c2csc(N)n2)cc1	435898	VCALEXDZEAGCPD-UHFFFAOYSA-N	191.259	1.975	0	50	ADAA	in-vitro
NC(=O)/C=C/c1ccc(F)cc1	512755	PNUAPSQYVPLFAN-ZZXKWVIFSA-N	165.167	1.324	0	50	ADAA	
CC(=O)CC(=O)N1CCCC[C@@H]1C	1655672	JWNFIWRPCZDYNI-QMMMGPOBSA-N	183.251	1.367	0	50	ADAA	in-vitro
CC(C)OC(=O)c1cccc(N)c1	1671449	OLNWTCOHKOKNJU-UHFFFAOYSA-N	179.219	1.834	0	50	ADAA	in-vitro
CC(C)[C@@H](F)C(=O)O	1736843	DPPSUGSPUHMWEH-SCSAIBSYSA-N	120.123	1.065	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CCC2	2140945	LEWZOBYWGWKNCK-UHFFFAOYSA-N	133.194	1.758	0	50	ADAA	
O=C1CCC(=O)N1c1cccc(F)c1	2559524	HSMFAQLWGRQZPS-UHFFFAOYSA-N	193.177	1.479	0	50	ADAA	
CC(C)C[C@H](N)C(=O)OC(C)(C)C	2579053	HBEJJYHFTZDAHZ-QMMMGPOBSA-N	187.283	1.702	0	50	ADAA	
O=C1NCC[C@@H]1c1ccccc1	3637778	BNWOFLCLCRHUTF-SECBINFHSA-N	161.204	1.290	0	50	ADAA	in-vitro
O[C@H]1CCCc2ccccc2C1	4530500	OBSUHLMQAWNOPN-NSHDSACASA-N	162.232	1.926	0	50	ADAA	
CNCc1cnc2ccccn12	15635702	BIKHBXLQYBABBC-UHFFFAOYSA-N	161.208	1.054	0	50	ADAA	in-vitro
COC(=O)c1ccc2[nH]nc(O)c2c1	16677934	MZGHHXKIAMNUHR-UHFFFAOYSA-N	192.174	1.055	0	50	ADAA	in-vitro
OCc1cnn(-c2ccc(F)cc2)c1	19089110	WTHFEHLEPRCFRF-UHFFFAOYSA-N	192.193	1.504	0	50	ADAA	in-vitro
Cc1cccnc1[C@@H](C)N	19092606	PWLIYNAODUMYSS-SSDOTTSWSA-N	136.198	1.410	0	50	ADAA	in-vitro
CC[C@@H]1OC(=O)C(O)=C1C	21984837	IUFQZPBIRYFPFD-YFKPBYRVSA-N	142.154	1.154	0	50	ADAA	endogenous,in-man
COC(=O)c1cc(C)c(N)c(C)c1	22012582	ARSRTLJLMXSRPV-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
Cc1nc(Cl)c2cccn2n1	32915171	NLWWTVQAGJTKNR-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Nc1cnc(Br)cc1N	35569825	XCVAQMLOGLDTNX-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
CC1(c2ccnc(Cl)c2)OCCO1	39407669	RGRVMRHXSHJQAX-UHFFFAOYSA-N	199.637	1.955	0	50	ADAA	
CCOc1occ(CC)c1C(=O)O	43198790	PCXVZVISJROVBK-UHFFFAOYSA-N	184.191	1.939	0	50	ADAA	
Nc1ccc(F)nc1Br	71863933	QFPSGSIVZKURDU-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
CC1(C)C[C@@H](C(=O)O)C(C)(C)O1	86927248	RRNJAOWNKAECIX-LURJTMIESA-N	172.224	1.665	0	50	ADAA	
CCn1ccsc1=N	100161555	WGSPVEOWMQSMMN-UHFFFAOYSA-N	128.200	1.049	0	50	ADAA	
O=C1OCC(=O)[C@@]2(C[C@H]3CC[C@H]2C3)O1	101083633	IBHNIJGJBPTHLL-BYULHYEWSA-N	196.202	1.281	0	50	ADAA	
Cc1cccc2c1S(=O)(=O)N=C2O	142990908	XCKNHXNNXXBHNF-UHFFFAOYSA-N	197.215	1.002	0	50	ADAA	in-vitro
O=C1NCCN1c1cc(F)cc(F)c1	169072622	BSNGNHDZZOKTCR-UHFFFAOYSA-N	198.172	1.494	0	50	ADAA	
CCOC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	216377849	VTEAFGTZEXYUBS-YUAIBTFJSA-N	162.232	1.533	0	50	ADAA	
OCc1ccnn1[C@H]1CCCCO1	238728376	NFFOXSJCFKDEPJ-SECBINFHSA-N	182.223	1.075	0	50	ADAA	
C[C@@]1(F)CCCN(Cc2cc[nH]n2)C1	336214524	ZFZOGPMVJHOBEE-SNVBAGLBSA-N	197.257	1.734	0	50	ADAA	
COc1cc(/C=C/[N+](=O)[O-])ccc1O	117594	XVXCSPJSXIUNQJ-SNAWJCMRSA-N	195.174	1.648	0	50	ADAA	biogenic,in-vivo
COc1ccccc1OCC(=O)O	143613	IHONYPFTXGQWAX-UHFFFAOYSA-N	182.175	1.159	0	50	ADAA	biogenic,in-vitro
O=C(O)c1cccc(F)c1C(=O)O	156106	BBCQSMSCEJBIRD-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	
O=C(O)CC[C@@H]1CCCCC1=O	225904	JCIZEWRBCTUEFG-ZETCQYMHSA-N	170.208	1.611	0	50	ADAA	
COc1ccc([C@@H](C)O)cc1	388331	IUUULXXWNYKJSL-SSDOTTSWSA-N	152.193	1.749	0	50	ADAA	in-vitro
NCc1ccc(N2CCCC2=O)cc1	874597	FCNVJAXZFYYOMX-UHFFFAOYSA-N	190.246	1.272	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H]1O	2014868	BVIJQMCYYASIFP-PHDIDXHHSA-N	100.161	1.167	0	50	ADAA	
COc1ccc([C@@H]2COCCN2)cc1	2513105	BMCOYPKKBOYPHE-NSHDSACASA-N	193.246	1.356	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(N)s1	2548132	IRVJCXLYRSTUQW-UHFFFAOYSA-N	157.194	1.337	0	50	ADAA	in-vitro
C[C@H](CCN)CC(C)(C)CN	2557090	JCUZDQXWVYNXHD-MRVPVSSYSA-N	158.289	1.346	0	50	ADAA	
CCn1nnc2cc(C(=O)O)ccc21	2641108	YFLSBGGTASGZIL-UHFFFAOYSA-N	191.190	1.149	0	50	ADAA	in-vitro
Cc1ccc(P(=O)(O)O)c(C)c1	3091231	DLXVLBCCGRQAAA-UHFFFAOYSA-N	186.147	1.106	0	50	ADAA	
CC[C@@H](CO)NCc1ccccc1C	8326397	ZWOWTFQPEAUPJG-LBPRGKRZSA-N	193.290	1.856	0	50	ADAA	in-vitro
CCOc1ccccc1OCCO	9261321	KOFVDOFNEZNSKF-UHFFFAOYSA-N	182.219	1.456	0	50	ADAA	in-vitro
Cc1cc(C)[n+]2nc(S)sc2n1	11525732	JQJIIAGVULRAON-UHFFFAOYSA-O	198.296	1.182	0	50	ADAA	
Cc1csc(C(=O)O)n1	11764179	GNGDWDFLILPTKL-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
C[C@H]1CCCCN1[C@@H](C)C(=O)O	11864321	XTWLLIPDGZRPDD-YUMQZZPRSA-N	171.240	1.334	0	50	ADAA	in-vitro
CCOc1ccc(C=O)cc1CO	13479949	OWRYRHXFXXKCAW-UHFFFAOYSA-N	180.203	1.390	0	50	ADAA	in-vitro
Cc1ccc(N2C[C@H](N)CC2=O)cc1	15014801	WJFDJEKZICKYTJ-SECBINFHSA-N	190.246	1.059	0	50	ADAA	in-vitro
CCCCn1cc[n+](C)c1	15783059	IQQRAVYLUAZUGX-UHFFFAOYSA-N	139.222	1.113	0	50	ADAA	in-vitro
CCCCN(CCN)CCCC	19365841	PWNDYKKNXVKQJO-UHFFFAOYSA-N	172.316	1.847	0	50	ADAA	in-vitro
CCc1noc(CCCC(=O)O)n1	20593846	XJGAWYPJAQTIGM-UHFFFAOYSA-N	184.195	1.039	0	50	ADAA	
C[C@@H](N)c1ccc2c(c1)CCO2	21950323	QIYXYRNFEROUBV-SSDOTTSWSA-N	163.220	1.641	0	50	ADAA	
O=C(O)c1cnc(F)cc1F	21990770	CWAIXXHIRUVOMA-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	
CCc1nc(C)sc1CO	29866013	JWIJUMYLYNATEZ-UHFFFAOYSA-N	157.238	1.506	0	50	ADAA	in-vitro
Nc1nc(Cl)cc(C(F)(F)F)n1	38540713	ZLIUVGFJXHOHLN-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	in-vitro
OCc1ccc(N2CCCC2)nc1F	39961339	RNUQRVOOLHSXKN-UHFFFAOYSA-N	196.225	1.313	0	50	ADAA	in-vitro
CC1(C)[C@H]2C[C@H](O)C[C@H]21	144328166	HUADUHNYPJBEBQ-POBXSPIYSA-N	126.199	1.413	0	50	ADAA	in-vitro
Nc1cc(Br)cc(F)n1	146771535	BJNVEINASAHIGF-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	
O=C(NCC(F)F)c1cncs1	306428471	MNPJWVAWPFMEDJ-UHFFFAOYSA-N	192.190	1.138	0	50	ADAA	
CCC[C@@H](N)[C@]1(O)CCCSC1	958528902	YHNYKZSNJKBAAL-BDAKNGLRSA-N	189.324	1.372	0	50	ADAA	
COC(=O)C[C@@H]1CC2(CCC2)CN1	1535543869	XLDZQTUXRFIBKH-MRVPVSSYSA-N	183.251	1.082	0	50	ADAA	
Cc1ccc(C)c(OCC(=O)O)c1	142182	RSJMMLSDGNQOEO-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vitro
CCc1cnc(NC(C)=O)s1	339752	RBGTUONTIBCNIA-UHFFFAOYSA-N	170.237	1.664	0	50	ADAA	
OCc1cccc(F)c1	388395	QDHRSLFSDGCJFX-UHFFFAOYSA-N	126.130	1.318	0	50	ADAA	in-vitro
CCC[C@@H]1OC(=O)[C@H](C)O1	394238	MXCIUVDKEKOBPA-WDSKDSINSA-N	144.170	1.075	0	50	ADAA	
OCc1cc(F)c(F)c(F)c1F	403446	HLUZGUMMQYQHKJ-UHFFFAOYSA-N	180.100	1.735	0	50	ADAA	in-vitro
Cc1cccc2c(NN)ccnc12	2564383	SUSYTHMNOJICKQ-UHFFFAOYSA-N	173.219	1.829	0	50	ADAA	in-vitro
C[C@@H](N)c1cc(F)ccc1F	3705319	BMIRIPDNKQHPQG-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
COc1ccc(CO)cc1Cl	4089512	TZHJVLGDHRXGDX-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	in-vitro
c1ccc([C@H]2CCCN2)nc1	4234751	NDCZQFDBSPOUDF-SECBINFHSA-N	148.209	1.506	0	50	ADAA	in-vitro
CN(C)C(=N)c1ccc(C(=O)O)cc1	4343571	SGNVDUFAYWYCAY-UHFFFAOYSA-N	192.218	1.272	0	50	ADAA	in-vitro
CC[C@H]1NCCn2cccc21	4384243	KXOHPRHOYYETRK-MRVPVSSYSA-N	150.225	1.542	0	50	ADAA	in-vitro
Cc1cc(N)ccc1N(C)C	5479622	JHGFAGAHQPLGOQ-UHFFFAOYSA-N	150.225	1.643	0	50	ADAA	in-vitro
OCCCc1ccncc1	8294976	PZVZGDBCMQBRMA-UHFFFAOYSA-N	137.182	1.007	0	50	ADAA	
N[C@@H]1CCc2ccc(O)cc2C1	13759806	VIYAPIMIOKKYNF-SECBINFHSA-N	163.220	1.208	0	50	ADAA	in-vitro
CC(C)N1CCC(CCN)CC1	19089010	MWNKNYOIYZJMTH-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)CCN2	19722370	VVAPQJBMJBCZMH-UHFFFAOYSA-N	177.203	1.441	0	50	ADAA	in-vitro
Cc1ncc(N)cc1Br	20357574	UCLLYIVDXZGQSZ-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Cc1cc(O)cnc1Br	21981906	KCCYUVIIKCPVDH-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
COC(OC)C1CCC(=O)CC1	34589167	OWXJESCMOOXPTQ-UHFFFAOYSA-N	172.224	1.365	0	50	ADAA	
Cn1cc2ccc(O)cc2n1	36533279	VREJRTXKMYMPEV-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	
COC(=O)c1nc2ccccc2o1	39617087	YDKNBNOOCSNPNS-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
S=C(S)S	44418363	HIZCIEIDIFGZSS-UHFFFAOYSA-N	110.228	1.131	0	50	ADAA	in-vivo
Cc1n[nH]c(-c2c(Cl)cnn2C)n1	65370738	FNQDTSKRCDGRHJ-UHFFFAOYSA-N	197.629	1.167	0	50	ADAA	
NC(=O)c1cccc(-c2ccncc2)c1	116025996	PDQRJBACFQYMCP-UHFFFAOYSA-N	198.225	1.848	0	50	ADAA	
CN1Cc2c(Cl)ncnc2NC1=O	201804902	NCMFZRZYZQHSPI-UHFFFAOYSA-N	198.613	1.107	0	50	ADAA	in-vitro
CC(=O)N1CN[C@@H](c2ccccc2)C1	215765653	HWYDNZSBNKTDGH-LLVKDONJSA-N	190.246	1.137	0	50	ADAA	
O=C(O)c1ccc2[nH]cnc2c1F	238660284	GIFTUWUBDRAGJQ-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	
CC(C)(C)[C@@H]1CC(C(=O)O)=NO1	258537639	ODQHJSMWVIMCBG-LURJTMIESA-N	171.196	1.262	0	50	ADAA	
O=C(O)C1CC(N2CCCCC2)C1	259673211	IROOJEVPIJQBHE-UHFFFAOYSA-N	183.251	1.336	0	50	ADAA	
CC1CN(C(=O)C(C)(C)C(F)F)C1	307460440	DYYXSBVXYJCMRC-UHFFFAOYSA-N	191.221	1.756	0	50	ADAA	
CC(C)(C)OCC(=O)N1CCC1	335917011	YCXCULLECJNIPV-UHFFFAOYSA-N	171.240	1.034	0	50	ADAA	
CC(C)[C@@H](N)[C@]1(O)CCC(C)(C)C1	958528398	QWYVBINXHHYYSN-KOLCDFICSA-N	185.311	1.911	0	50	ADAA	
CC=C(C)C(=O)O	1857777517	UIERETOOQGIECD-UHFFFAOYSA-N	100.117	1.037	0	50	ADAA	
Cc1ccc(Cc2nnnn2C)cc1	2325873824	VBNCFPTVYKHIIR-UHFFFAOYSA-N	188.234	1.109	0	50	ADAA	
Nc1ccc(C(=O)O)c(Cl)c1	156642	MBDUKNCPOPMRJQ-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
Cc1ccsc1CN	165948	SWZNXCABBUKIPZ-UHFFFAOYSA-N	127.212	1.515	0	50	ADAA	in-vitro
C=C(Br)C(=O)OCC	1608902	UCDOJQCUOURTPS-UHFFFAOYSA-N	179.013	1.458	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1F	1847539	SOQCZBSZZLWDGU-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
O=Cc1c(F)cc(O)cc1F	3880149	ROAQMGJHSNIROA-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
Nc1ncc(Cl)cc1C(=O)O	11919722	FYVCCMWINPVVOB-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
CCn1cc(CNC(C)C)cn1	19089140	KWQPUHNIFAGYSP-UHFFFAOYSA-N	167.256	1.401	0	50	ADAA	
CC(C)C[C@@H]1CNC(=O)C1	19091888	GUGXRXLTTHFKHC-ZETCQYMHSA-N	141.214	1.169	0	50	ADAA	in-vitro
Oc1ccc2[nH]cnc2c1Cl	21982444	PFMZEDSHSHUKKF-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
Nc1ccnc2cc(F)ccc12	32099433	LTTMOJNRHULDIW-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
C[C@H]1CC(=O)CN1Cc1ccccc1	36438337	YKPHLMHWFYQKLQ-JTQLQIEISA-N	189.258	1.850	0	50	ADAA	in-vitro
CCOC(=O)[C@]1(C(C)C)CCCC1=O	38271564	VOGVBDCJXCWZPP-NSHDSACASA-N	198.262	1.945	0	50	ADAA	
C[C@H](N)C(=O)OC1CCCCC1	48632113	BYAGYQXRLBVKTP-ZETCQYMHSA-N	171.240	1.210	0	50	ADAA	
FC1(F)CC2(CCN2)C1	95742763	HIWIUZIUJJUMNR-UHFFFAOYSA-N	133.141	1.148	0	50	ADAA	
Cc1cc(O)c(Br)cn1	98179605	QWQXWJDCQRQDPD-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
CC[C@@](O)(CN)CCC(F)(F)F	149993963	REDZMWGJNJWBII-LURJTMIESA-N	185.189	1.429	0	50	ADAA	
C[C@H]1Nc2ccccc2O[C@H]1C(=O)O	213171029	AQKJNETYOBRNQL-HZGVNTEJSA-N	193.202	1.333	0	50	ADAA	
COC(=O)[C@@H]1[C@H]2C=CC[C@H]1C=C2	216333255	PMOJQECMFQVIAV-XHNCKOQMSA-N	164.204	1.538	0	50	ADAA	
C[C@@H]1CCC[C@@H]([C@@H](CN)CC(=O)O)C1	227350909	IOSWYBHTPCSHBU-OPRDCNLKSA-N	199.294	1.862	0	50	ADAA	
O=C(O)CCC1(CCC(=O)O)CC1	521398351	YTNFZCRMQDLXSV-UHFFFAOYSA-N	186.207	1.496	0	50	ADAA	
CC(C)(C)C12CC(N)(C1)C2	585139329	DBPCXNZELLOUFQ-UHFFFAOYSA-N	139.242	1.914	0	50	ADAA	
CCOc1ncccc1OC	1245535232	KHFAXVZEZQOVLZ-UHFFFAOYSA-N	153.181	1.489	0	50	ADAA	
CN[C@H](c1ccccc1)C1(O)CCC1	1535645453	AAFFQRFHTHBMEG-LLVKDONJSA-N	191.274	1.862	0	50	ADAA	
OC1(Cc2cnc3ccccn23)CC1	1535698811	DNJGZAYIHISOFF-UHFFFAOYSA-N	188.230	1.402	0	50	ADAA	
CN1CCc2c1nc1ccccc1c2N	15525	HQMPUWYVYYFFSK-UHFFFAOYSA-N	199.257	1.809	0	50	ADAA	biogenic
CCc1ccc(OCC(=O)O)cc1	47638	WVELHLIHMYYZAT-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)csc1N	80323	ILYCZKOBLRJJSW-UHFFFAOYSA-N	185.248	1.815	0	50	ADAA	in-vitro
Nc1ccc(SCC(=O)O)cc1	156145	CTPIHHXCACYCIV-UHFFFAOYSA-N	183.232	1.446	0	50	ADAA	
c1ccc(CNC[C@@H]2CCCO2)nc1	299729	LZSTUWDAHPXEHR-NSHDSACASA-N	192.262	1.350	0	50	ADAA	in-vitro
CCCc1ncc[nH]1	389830	MKBBSFGKFMQPPC-UHFFFAOYSA-N	110.160	1.362	0	50	ADAA	in-vitro
Cc1cc(F)ccc1N	406935	KMHLGVTVACLEJE-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	
CCCC[C@H](O)c1ccc[n+]([O-])c1	1574023	JCYIJJNVIISDIF-JTQLQIEISA-N	181.235	1.544	0	50	ADAA	
CCOC(=O)/C=C/c1cccc(N)c1	1676751	UEUURYZTMLPUEE-VOTSOKGWSA-N	191.230	1.845	0	50	ADAA	in-vitro
C1NC2C[C@H]3CC1C[C@H](C2)C3	2014827	CRKHNIDATUGNFE-LGUIWLBCSA-N	151.253	1.785	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H]1O	2014867	BVIJQMCYYASIFP-NTSWFWBYSA-N	100.161	1.167	0	50	ADAA	in-vitro
Cc1cc(N)cnc1Cl	2384017	VSBISZPNLZFTPG-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
NC[C@@H](O)c1ccccc1Cl	2513182	HICFIEHMABUVLC-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	in-vitro
NCc1ncccc1Cl	2548008	QPRZPKGMUJBNPY-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
O=C1C[C@@H](C(=O)O)C2(CCCCC2)O1	3881505	ZTXZIBLPLHQZAQ-ZETCQYMHSA-N	198.218	1.337	0	50	ADAA	in-vitro
Cc1cccc2c1C[C@H](C(=O)O)NC2	4262435	QLFCCSYNIFSINY-SNVBAGLBSA-N	191.230	1.094	0	50	ADAA	
COc1c(O)cccc1C=O	12505037	GRIWJVSWLJHHEM-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	in-vivo
Cc1cnnc(Cl)c1	15444618	GXBWRBSCBONTKK-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
Cc1ccc2[nH]nc(CN)c2c1	19092369	YPJDAMOTHFUFQE-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	in-vitro
Cc1ccccc1CN1CCOCC1	19633810	PPMUIPNPFXLGLZ-UHFFFAOYSA-N	191.274	1.827	0	50	ADAA	
Cc1cnn(C2CCN(C)CC2)c1N	20051244	ZXGHLPMDSDKGPG-UHFFFAOYSA-N	194.282	1.040	0	50	ADAA	
NC(=O)c1ccc2cccc(F)c2n1	20601168	VKFHILMRVINKAV-UHFFFAOYSA-N	190.177	1.473	0	50	ADAA	
Oc1cnc(F)c(Cl)c1	21981948	IETLNKVWDZYCPN-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
CCOC(=O)c1csc(CC)n1	34448702	HWYQHRDRZPDGAV-UHFFFAOYSA-N	185.248	1.882	0	50	ADAA	
CCOC(=O)CC12CCCN1CCC2	39650998	VKIVANHGDYINSJ-UHFFFAOYSA-N	197.278	1.568	0	50	ADAA	
Nc1ccc(C(F)(F)F)nn1	40546634	WPZXOYUWWTZHFO-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
CC1=C(C)[C@H]2OC(=O)O[C@H]12	45070262	OQMYKOVDKIETBE-PHDIDXHHSA-N	140.138	1.240	0	50	ADAA	
CC1(C)C[C@@]2(CCNC2)CO1	98213450	VLVLCKNPSNJGDP-SECBINFHSA-N	155.241	1.165	0	50	ADAA	
O=Cc1cc(F)c(C=O)cc1F	113387892	QIUMSVLKXTWDSN-UHFFFAOYSA-N	170.114	1.590	0	50	ADAA	
Cc1ncoc1Br	167467684	YEENPJFQTCNAHQ-UHFFFAOYSA-N	161.986	1.746	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CNCC[C@H]2C1	205358590	KPJAVGQAVWJRLL-DJLDLDEBSA-N	183.251	1.097	0	50	ADAA	
COc1nc(Cl)ccc1CN	212532449	FKEBUOUBEHEYDU-UHFFFAOYSA-N	172.615	1.202	0	50	ADAA	
Cc1ccc(SC(=O)C(=O)O)cc1	238471322	LNDOQDGECNYAJM-UHFFFAOYSA-N	196.227	1.698	0	50	ADAA	
NC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1F	238622040	NGIHGQCHLLQOIL-HTQZYQBOSA-N	197.184	1.554	0	50	ADAA	
N[C@H]1CC[C@@H](NC2CCC2)CC1	238689379	KLPIUFXHKLJQQF-CZMCAQCFSA-N	168.284	1.398	0	50	ADAA	
CC(C)CCN(C)C(=O)c1cocn1	591126386	YWJJZSVKYMVUCL-UHFFFAOYSA-N	196.250	1.793	0	50	ADAA	
CC(=O)[C@@H]1COc2ccc(N)cc2C1	675063837	PTGRNPNWBNBGIT-VIFPVBQESA-N	191.230	1.409	0	50	ADAA	
NC1CC2(C1)CC1(CC(C(=O)O)C1)C2	1772717248	LIIVCYXGBDDQFM-UHFFFAOYSA-N	195.262	1.369	0	50	ADAA	
NNc1c(F)c(F)cc(F)c1F	35750	TYMFVEOXNZYYTF-UHFFFAOYSA-N	180.104	1.529	0	50	ADAA	in-vitro
O=C(O)c1ccc2ccccc2n1	84153	LOAUVZALPPNFOQ-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	endogenous,in-man
C[C@H](O)Cc1cccs1	393964	FQOLCQNLKZBNMM-LURJTMIESA-N	142.223	1.671	0	50	ADAA	in-vitro
Cc1ccc(C)c(C(N)=O)c1	514759	GOEASVSGVVOTLQ-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
CCOC(CNC(C)C)OCC	2539956	XOWDBJSISGDDDF-UHFFFAOYSA-N	175.272	1.384	0	50	ADAA	in-vitro
Brc1cnoc1	4235230	IRDVIGFQMLUJAM-UHFFFAOYSA-N	147.959	1.437	0	50	ADAA	in-vitro
CCCCOc1ncnc2[nH]cnc12	5009412	QDZUNLMIDBUULS-UHFFFAOYSA-N	192.222	1.532	0	50	ADAA	
O=C(O)c1ccccc1-c1ncc[nH]1	14987585	FUEMPHNPKCZCQE-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
Cc1ccc(C)n1CC(=O)O	14988204	ZLPZIWWWXMHLEK-UHFFFAOYSA-N	153.181	1.190	0	50	ADAA	in-vitro
CO[C@@H](CN)c1cccs1	15635424	FLXIOVQXMOFJRX-LURJTMIESA-N	157.238	1.394	0	50	ADAA	in-vitro
CCN1CCC(CCN)CC1	15635460	UXANJKWCNDPIDE-UHFFFAOYSA-N	156.273	1.067	0	50	ADAA	in-vitro
O=[S@](O)c1ccccc1	19735108	JEHKKBHWRAXMCH-UHFFFAOYSA-N	142.179	1.267	0	50	ADAA	in-vivo
NC(=O)CSCc1ccc(F)cc1	30865934	KKSFZJMAYMYNFB-UHFFFAOYSA-N	199.250	1.544	0	50	ADAA	
Cc1ccc(Cl)cc1NC(=N)N	34936103	RCVCEAWHDUGLQN-UHFFFAOYSA-N	183.642	1.954	0	50	ADAA	
Cc1c(CO)nc2ccccn12	39081642	ZXHDTKSEXKBTTI-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
c1cnc2nc3c(nc2c1)CCCC3	39115077	ZNWCHHPJMBRABA-UHFFFAOYSA-N	185.230	1.904	0	50	ADAA	
CCN(CC)c1cc(N)ccn1	49804835	KOBJQJCFHUPTNP-UHFFFAOYSA-N	165.240	1.510	0	50	ADAA	
O=C(O)C[C@@H]1OCCc2ccsc21	57218646	HUPCAJKSCWGASO-ZETCQYMHSA-N	198.243	1.837	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(OC)c(C)c1	72117580	VVKBEFYGRGEMKK-UHFFFAOYSA-N	193.246	1.292	0	50	ADAA	
Cn1nccc1-c1ccncc1	72190544	IDSXNIZCHUGIBD-UHFFFAOYSA-N	159.192	1.482	0	50	ADAA	
Clc1ccn2nccc2c1	75118871	VYVNNYNNKWOZOJ-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	
O=Cc1nc(C(F)(F)F)c[nH]1	82320764	FYKPCRCNMFOTHP-UHFFFAOYSA-N	164.086	1.241	0	50	ADAA	in-vitro
CC1=CC[C@H]2C=CC=C[C@H]1C(=O)N2	101036545	SEVATUVMERYJJW-NXEZZACHSA-N	175.231	1.563	0	50	ADAA	
c1ccc(COc2cn[nH]c2)cc1	141923598	HBVMBRQAFKCEHE-UHFFFAOYSA-N	174.203	1.989	0	50	ADAA	
Nc1cncc2cc(F)ccc12	219353019	PQXATVILFYAGBW-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CC(C)OC(=O)CC(C)(C)C(=O)O	225809411	UZYNNSSPMXMSCB-UHFFFAOYSA-N	188.223	1.439	0	50	ADAA	in-vitro
c1nn2c(c1C1CC1)NCCC2	250768627	YBCVRCYWOUQGLX-UHFFFAOYSA-N	163.224	1.576	0	50	ADAA	
CO[C@@H]1CCN[C@@H]1C(C)C	258629565	XNYOVBOMODJQTG-HTQZYQBOSA-N	143.230	1.019	0	50	ADAA	
N[C@H](C1CCC1)C1(O)CCCC1	958528709	ZSXHMOJYFCKADS-SECBINFHSA-N	169.268	1.419	0	50	ADAA	
CS[C@H]1CCNC2(CC2)C1	1875302741	FIHJMOFWRKLCDK-ZETCQYMHSA-N	157.282	1.634	0	50	ADAA	
O=C(O)CSc1ccccc1	84918	MOTOSAGBNXXRRE-UHFFFAOYSA-N	168.217	1.863	0	50	ADAA	
C[S@@](=O)c1ccc(C(=O)O)s1	251236	JFCJQPDUYJXENK-NSHDSACASA-N	190.245	1.184	0	50	ADAA	
Cc1cc(C)c(C(=O)O)cn1	331093	DNXREYUMWKSTJU-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	
CN[C@H](C)Cc1ccc(O)cc1	394355	SBUQZKJEOOQSBV-MRVPVSSYSA-N	165.236	1.543	0	50	ADAA	world
CC1=C[C@@H](O)[C@H]2C[C@@H]1C2(C)C	1081109	WONIGEXYPVIKFS-DJLDLDEBSA-N	152.237	1.970	0	50	ADAA	endogenous,in-man
CC(=O)c1ccc(C)o1	1596545	KEFJLCGVTHRGAH-UHFFFAOYSA-N	124.139	1.791	0	50	ADAA	endogenous,in-man
O=S1(=O)Cc2ccccc2C1	1758065	RBXWSNGDUIKIQJ-UHFFFAOYSA-N	168.217	1.115	0	50	ADAA	
OCCOc1ccccc1Cl	2560459	FDQGMCQSIVZGHW-UHFFFAOYSA-N	172.611	1.711	0	50	ADAA	
O=C1SC(=O)c2ccccc21	2573140	LYWRIGIFLAVWAF-UHFFFAOYSA-N	164.185	1.714	0	50	ADAA	
Cc1ccc2nc(C(=O)O)[nH]c2c1	4384368	ZCDFRCAJGXZHBJ-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
S=c1[nH]ncn1C1CC1	12505081	RQECFEVNVXJQEC-UHFFFAOYSA-N	141.199	1.276	0	50	ADAA	in-vitro
NCCOc1cccc2cccnc12	16623025	HEFUVGGDWOENCY-UHFFFAOYSA-N	188.230	1.572	0	50	ADAA	
CCCCn1ncc(C)c1N	19090105	WLSUBAQIYOSKAX-UHFFFAOYSA-N	153.229	1.574	0	50	ADAA	in-vitro
Oc1ccc(CN2CCCC2)cc1	23550023	YLMRZQGEWJVGBB-UHFFFAOYSA-N	177.247	1.988	0	50	ADAA	
Cc1n[nH]c(C(=O)O)c1Cl	28224148	FWSYEYQXPSSQMV-UHFFFAOYSA-N	160.560	1.070	0	50	ADAA	
BrC1=CCOCC1	38537033	WSVCDRYCXKRMRC-UHFFFAOYSA-N	163.014	1.686	0	50	ADAA	in-vitro
CC(C)(C)n1sccc1=O	39369942	ODQNPFWWAYSDOI-UHFFFAOYSA-N	157.238	1.665	0	50	ADAA	in-vitro
c1ccc(-c2nc3c([nH]2)CNCC3)cc1	40434627	QTCSWUNYWAOZHC-UHFFFAOYSA-N	199.257	1.722	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc(F)cn1	59202790	KNKRMCSSVBSDNL-RXMQYKEDSA-N	140.161	1.240	0	50	ADAA	in-vitro
CC(=O)c1c(Cl)ncnc1Cl	67425182	AMOPGZSOKQKCHT-UHFFFAOYSA-N	191.017	1.986	0	50	ADAA	in-vitro
Brc1ccc2nccn2n1	67425267	CFUOULAGZMUPNF-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CC1(C)COC(c2cccc(N)c2)=N1	71490214	JCGLDNHHZQFINP-UHFFFAOYSA-N	190.246	1.824	0	50	ADAA	
O=C(O)c1ccoc1Cl	71774069	KDCRUDJEPBEFAY-UHFFFAOYSA-N	146.529	1.631	0	50	ADAA	in-vitro
NCc1ncccc1C(F)(F)F	94986199	WJKDJSRGLDAXHI-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
CNC(=O)NC1CCC(F)(F)CC1	213417918	OJUPYVIJJBUXHW-UHFFFAOYSA-N	192.209	1.493	0	50	ADAA	
C=CC(=O)N1CCS[C@H](C)CC1	306562947	OSHBAIUZBNDTBV-MRVPVSSYSA-N	185.292	1.526	0	50	ADAA	
CC(=O)Nc1ncc([C@@H](C)O)s1	584646203	PMZFSROJEVKFQJ-SCSAIBSYSA-N	186.236	1.155	0	50	ADAA	
COC(=O)C[C@@H]1CCNC2(CC2)C1	1772717968	NFFASVZQRZQUSD-QMMMGPOBSA-N	183.251	1.082	0	50	ADAA	
O=c1[nH]cnc2c1[nH]c1ccccc12	97867	SQKANMIJNAMTAQ-UHFFFAOYSA-N	185.186	1.404	0	50	ADAA	in-vitro
Cc1cc(C=O)cc(C)c1O	152673	UYGBSRJODQHNLQ-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	biogenic,in-vitro
COc1ccc(C(C)=O)cc1	157405	NTPLXRHDUXRPNE-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	endogenous,in-man
O=C(O)c1cccc2cc[nH]c12	158095	IPDOBVFESNNYEE-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	biogenic,in-vitro
O=C(O)Cc1cc(F)cc(F)c1	164762	IGGNSAVLXJKCNH-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	in-vitro
Cc1nc(C)n(Cc2ccccc2)n1	282344	JXAHQDGDUCWNCG-UHFFFAOYSA-N	187.246	1.943	0	50	ADAA	
Cc1cccc(CCO)c1C	2012366	GEKLNWIYEDORQX-UHFFFAOYSA-N	150.221	1.838	0	50	ADAA	
Cc1ccc(C[C@@H](N)C(=O)O)c(C)c1	2046237	ZEWXVRJSLTXWON-SNVBAGLBSA-N	193.246	1.258	0	50	ADAA	in-vitro
Fc1cc(Br)ccn1	2526716	PTPTZLXZHPPVKG-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
CCPCC	2560583	VZZJVOCVAZHETD-UHFFFAOYSA-N	90.106	1.705	0	50	ADAA	
O=C(O)[C@@H]1C=CC=C[C@@H](C(=O)O)C=C1	5908959	YPHPWQIXXUNZTC-HTQZYQBOSA-N	194.186	1.070	0	50	ADAA	
C[C@@H](N)c1ccc(N)cc1	6732181	CDSPOZXUDJUBEZ-ZCFIWIBFSA-N	136.198	1.289	0	50	ADAA	in-vitro
O=C(O)CCc1ccc(O)cc1	8383206	NMHMNPHRMNGLLB-UHFFFAOYSA-N	166.176	1.409	0	50	ADAA	endogenous,world
CCOC(=O)[C@H](C)n1nc(C)cc1C	12350748	GRNPWSIXBWBIQF-VIFPVBQESA-N	196.250	1.624	0	50	ADAA	
Brc1cnc2c(c1)CCN2	19045854	UZGNFPCHQUHZAI-UHFFFAOYSA-N	199.051	1.812	0	50	ADAA	in-vitro
Nn1ccc2ccccc21	26058756	VUSYGSNEEYEGGX-UHFFFAOYSA-N	132.166	1.355	0	50	ADAA	in-vitro
COC(=O)CC1(CN)CCCCC1	26505561	SYKKFHNKTXXXCK-UHFFFAOYSA-N	185.267	1.459	0	50	ADAA	in-vitro
C/C=C/CN[C@H](C)CC	29865955	VMAILCDGIOCXSV-YZCDNWJKSA-N	127.231	1.951	0	50	ADAA	
FC(F)(F)c1ccncn1	34454633	BKDUWMJFLCNPKP-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	in-vitro
O=C(O)c1cnc(Cl)c(F)c1	34604330	YICIHICLGVXCGP-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	
O=C(O)c1cc2ccncc2s1	39123431	GHYPQAOXZUEFNP-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
c1ccc(CN2CCC23CNC3)cc1	72194329	CNNOPAFADPEJRD-UHFFFAOYSA-N	188.274	1.234	0	50	ADAA	in-vitro
Cc1ncc2c(c1C(N)=S)CCC2	72447003	VGYKLPXTNVAZEW-UHFFFAOYSA-N	192.287	1.513	0	50	ADAA	
Cc1ccc(C(F)(F)F)nn1	113604486	KYJDVSWQDDEOGP-UHFFFAOYSA-N	162.114	1.804	0	50	ADAA	
NCc1cc(-c2ccc(F)cn2)on1	156589167	CDHFPFMKLLEGRL-UHFFFAOYSA-N	193.181	1.334	0	50	ADAA	
Cc1cnnc(Cl)c1C	200770681	PSVFHXCZBROHDG-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	
NCc1cccc(OC(F)F)n1	521399848	SXHYTHGSAWHLLS-UHFFFAOYSA-N	174.150	1.142	0	50	ADAA	in-vitro
Cc1nn(C)c2nc(O)cc(Cl)c12	685944689	PFXHHOLXYZEPKK-UHFFFAOYSA-N	197.625	1.636	0	50	ADAA	
CC1(C)OCC[C@@H]1NC(=O)CCF	908552001	XQSZGXURENZZOS-ZETCQYMHSA-N	189.230	1.030	0	50	ADAA	
CC(=O)N1CCC[C@H](C)C1	389642	XKFPNHDGLSYZRC-ZETCQYMHSA-N	141.214	1.265	0	50	ADAA	
COc1cnc(SC)nc1Cl	392480	SWERHXRSRVRUFG-UHFFFAOYSA-N	190.655	1.861	0	50	ADAA	
Cc1nnc(SCC(=O)O)s1	1097786	DJBLVKBSHOUHAF-UHFFFAOYSA-N	190.249	1.023	0	50	ADAA	in-vitro
Oc1ncc2cc(Cl)ccc2n1	2529773	MMIZUUJBTRUHNH-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
O=C(O)c1ccc(Cl)c(O)c1	2530713	SCPUNJAMWFAYED-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	
Cc1ccc(OC[C@@H](O)CN)c(C)c1	2555524	MUMARLPGCDVFQA-JTQLQIEISA-N	195.262	1.002	0	50	ADAA	in-vitro
Cc1cc(C)n2nccc2n1	3607674	LBWVNVFQCVTMMH-UHFFFAOYSA-N	147.181	1.346	0	50	ADAA	in-vitro
CC1(C)C[C@@H](C(F)(F)F)C(=O)O1	4283664	NSQKIHBAKTVICL-SCSAIBSYSA-N	182.141	1.890	0	50	ADAA	
COC(=O)c1ccc2c(c1)NCCO2	8699803	CCROCSXSFACGHR-UHFFFAOYSA-N	193.202	1.278	0	50	ADAA	in-vitro
Cc1cccc2cc(C=O)c(=O)[nH]c12	8733269	XCBIQEWBCTWEPZ-UHFFFAOYSA-N	187.198	1.649	0	50	ADAA	in-vitro
Cn1cccc1Cl	15444571	SLIQPHHKXJVVTL-UHFFFAOYSA-N	115.563	1.679	0	50	ADAA	
CC(C)(C)Cc1cc(N)[nH]n1	26515468	CFXCZNOUGAEHOD-UHFFFAOYSA-N	153.229	1.581	0	50	ADAA	
Clc1ccc2c(n1)CCNC2	30678348	CQDMQOQCJRLUQN-UHFFFAOYSA-N	168.627	1.381	0	50	ADAA	in-vitro
Cc1ccc(-c2cc[nH]n2)o1	32501645	ZIJASYNQNLPMPY-UHFFFAOYSA-N	148.165	1.978	0	50	ADAA	
COc1ccc(CO)c(Cl)c1	34362829	IORXRKZALSZEPL-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	in-vitro
Fc1cccc([C@@H]2CNCCO2)c1	37405060	OLENKPLLMGPQSX-JTQLQIEISA-N	181.210	1.487	0	50	ADAA	in-vitro
CN(C[C@@H](N)C1CC1)c1ccccc1	68893517	BZLWSIZLIJGBCR-GFCCVEGCSA-N	190.290	1.860	0	50	ADAA	
CNc1nc(Cl)ncc1Cl	79067007	SWKLMNGSJGGHTG-UHFFFAOYSA-N	178.022	1.825	0	50	ADAA	
CCn1ncc2cc(N)ccc21	90459773	CCQKLBKIVZTVQH-UHFFFAOYSA-N	161.208	1.638	0	50	ADAA	in-vitro
C[C@@H](O)c1ncccc1Cl	116408829	GWGFQCVQIVYJJS-RXMQYKEDSA-N	157.600	1.788	0	50	ADAA	
CC(F)(F)[C@H](F)C(=O)O	116899681	LTUWFDJKAFHTPR-UWTATZPHSA-N	142.076	1.064	0	50	ADAA	
CC(C)=CC[C@H]1CCCNC1=O	133798366	RYOBCTXLJHLKMI-SECBINFHSA-N	167.252	1.869	0	50	ADAA	
O=[N+]([O-])c1cnc(O)c2cnccc12	143331372	BZAXBMCGIYZGAT-UHFFFAOYSA-N	191.146	1.244	0	50	ADAA	
C[C@H]([C@H]1CCNC1)N1CCCCC1	238425816	WFUPRVZMJKEGBE-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	
F[C@@H]1CC[C@H](Nc2cnccn2)C1	306177772	OQWJXMHJRVYJOX-SFYZADRCSA-N	181.214	1.779	0	50	ADAA	
O=C(NCC(F)(F)F)C1=CCCC1	307421139	MHJHSHLHXLYUQD-UHFFFAOYSA-N	193.168	1.775	0	50	ADAA	
CC(C)C[C@@H](N)[C@@]1(O)CCSC1	958527650	COVUXQUQSCYGLN-RKDXNWHRSA-N	189.324	1.228	0	50	ADAA	
O=C1CC2(CCC2)CO1	1535632379	YCVCRVQAJBWTGP-UHFFFAOYSA-N	126.155	1.104	0	50	ADAA	
CC(C)C[C@H](CN)CC(=O)O	5152	AYXYPKUFHZROOJ-ZETCQYMHSA-N	159.229	1.082	0	50	ADAA	biogenic,fda
Cc1ccc(Cl)nn1	152979	PRORLQAJNJMGAR-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
N[C@@H](CO)CC1CCCCC1	154758	QWDRYURVUDZKSG-SECBINFHSA-N	157.257	1.276	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c(-c2ccccc2)n1	164985	XCAXKZJNJCKTQH-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vivo
CC[n+]1c(C)csc1C	394184	JBTJVIBZVXRERL-UHFFFAOYSA-N	142.247	1.672	0	50	ADAA	
C=C(OC)C(=C)OC	409235	NHBDKDZHQKQPTF-UHFFFAOYSA-N	114.144	1.307	0	50	ADAA	
CSc1nnc(C(F)(F)F)n1C	1038568	RKNRZDUBPDCHPD-UHFFFAOYSA-N	197.185	1.556	0	50	ADAA	
Cc1cncc(O)c1	1871320	RYJNCIGFPWGVPA-UHFFFAOYSA-N	109.128	1.096	0	50	ADAA	
CCCC(N)CCC	2006936	CLJMMQGDJNYDER-UHFFFAOYSA-N	115.220	1.914	0	50	ADAA	
Clc1ccc2[nH]ncc2n1	2547941	PYZUYYOYVZFJGX-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
CC(C)c1ccc([C@H](N)C(=O)O)cc1	2567161	UTHDNBNSZXJSDC-JTQLQIEISA-N	193.246	1.894	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1c[nH]c2ccccc12	4204121	AIZGBPJAKQNCSD-SECBINFHSA-N	190.202	1.252	0	50	ADAA	in-vitro
Cc1cnn([C@H](C)C2CC2)c1N	4487633	ZGZUIGVCZUSCRV-SSDOTTSWSA-N	165.240	1.745	0	50	ADAA	in-vitro
C1CC[C@H]2NCC[C@H]2C1	5133967	PDELQDSYLBLPQO-HTQZYQBOSA-N	125.215	1.539	0	50	ADAA	in-vitro
C[n+]1ccc(-c2ccc(N)cc2)cc1	5159515	QHYLCANOPQWQFG-UHFFFAOYSA-O	185.250	1.760	0	50	ADAA	
Cc1ccc(CO)s1	8727914	YAWGNFISLHMUDV-UHFFFAOYSA-N	128.196	1.549	0	50	ADAA	
CC1CCN([C@H](C)C(=O)O)CC1	11798380	QDYWNGCMPWBBLI-MRVPVSSYSA-N	171.240	1.191	0	50	ADAA	in-vitro
CCCN1CCC[C@@H](CN)C1	11888266	RTTJSPVCYPCHFP-VIFPVBQESA-N	156.273	1.067	0	50	ADAA	in-vitro
O=Cc1cccc(-c2ncccn2)c1	12370556	ZBAZYPXXIVHUFO-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
O=C(c1ccccn1)N1CCCC1	13021067	VVSBDPSFOBQHNU-UHFFFAOYSA-N	176.219	1.318	0	50	ADAA	
Fc1ccc(O[C@H]2CCNC2)cc1F	14632282	UNGWMKHICJKPAM-QMMMGPOBSA-N	199.200	1.706	0	50	ADAA	
c1ccc(C2CCOCC2)nc1	15781579	BVBHDYYQFLIXRS-UHFFFAOYSA-N	163.220	1.976	0	50	ADAA	
CCOC(=O)/C=C(/C)N(C)C	16929762	CTKXXMXGFDQHTI-SREVYHEPSA-N	157.213	1.015	0	50	ADAA	
CCCN1CCC(CCN)CC1	19089014	QYGQYVFXOCOETN-UHFFFAOYSA-N	170.300	1.457	0	50	ADAA	in-vitro
Cc1cc(O)cc([C@H]2CCNC2)n1	19686858	ZMADAYBEKMWRJZ-QMMMGPOBSA-N	178.235	1.173	0	50	ADAA	
CCOC(=O)c1ccc2c(c1)NCC2	26894131	WFXBELNNLRIRRD-UHFFFAOYSA-N	191.230	1.831	0	50	ADAA	
CNC(=O)[C@H](C)Oc1cccc(C)c1	33750738	OOFHHXGMWFJEIF-VIFPVBQESA-N	193.246	1.508	0	50	ADAA	
CC1CCN([C@@H](C)CC(=O)O)CC1	35751092	OADGMBRWTFDNBJ-VIFPVBQESA-N	185.267	1.582	0	50	ADAA	
CC(C)(C)NCCNC(C)(C)C	38202289	KGHYGBGIWLNFAV-UHFFFAOYSA-N	172.316	1.763	0	50	ADAA	in-vitro
C[C@@H]1C(=O)NC[C@@H]1c1ccccc1	39223091	YRVIJUAJJQDMCG-WPRPVWTQSA-N	175.231	1.536	0	50	ADAA	in-vitro
c1nc(COC[C@@H]2CCNC2)cs1	51888122	WXDLOWXXTGAVSQ-MRVPVSSYSA-N	198.291	1.269	0	50	ADAA	
CC1(C)CN[C@H]1c1cccnc1	113226454	OXXJANOVAFHSPQ-VIFPVBQESA-N	162.236	1.752	0	50	ADAA	in-vitro
C[C@H](O)c1cc(Cl)ccn1	117996463	SHGCCYFIQMOVEM-YFKPBYRVSA-N	157.600	1.788	0	50	ADAA	
C[C@H]1CCC(=O)[C@H](F)C1	142788708	DUXQRPBDEOGHFQ-NTSWFWBYSA-N	130.162	1.714	0	50	ADAA	
CC(C)c1ncncc1O	143014065	GSXIWHSIKIKOIB-UHFFFAOYSA-N	138.170	1.306	0	50	ADAA	
C[Si](C)(C)CCS(=O)(=O)O	170156970	QNRAYQONDVKDET-UHFFFAOYSA-N	182.317	1.212	0	50	ADAA	in-vitro
FC1=CCCN(C[C@@H]2CCOC2)C1	335630373	RJJPGHLFYSFKSC-VIFPVBQESA-N	185.242	1.582	0	50	ADAA	
Cl[C-]1C=C=NC=C1	575105849	SBPBSHZSCDCVDW-UHFFFAOYSA-N	112.539	1.510	0	50	ADAA	in-vitro
C[C@H](N)C[C@@H](C)C(F)F	1857778085	AVXUHOOTQSMSTM-UHNVWZDZSA-N	137.173	1.625	0	50	ADAA	
CC(F)(F)c1n[nH]cc1C=O	1875389826	OOQXVGFYNYLREV-UHFFFAOYSA-N	160.123	1.334	0	50	ADAA	
N[C@H](CO)Cc1ccc(Cl)cc1	119803	RPHQMRWKOPBZQY-VIFPVBQESA-N	185.654	1.202	0	50	ADAA	in-vitro
Cc1cc(C)c(O)c(N)c1	123145	GISWNAMJAQRJPC-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	
CC(=O)N[C@@H](C)Cc1ccccc1	270443	YPKBVWZHVTZSPU-VIFPVBQESA-N	177.247	1.754	0	50	ADAA	
CCNC(=O)N(C)Cc1ccccc1	399331	SZPINJCMHQVOSE-UHFFFAOYSA-N	192.262	1.848	0	50	ADAA	
CCc1ccc(O)cc1O	404411	VGMJYYDKPUPTID-UHFFFAOYSA-N	138.166	1.660	0	50	ADAA	biogenic,in-vitro
CC(=O)Nc1ccc(C)cc1O	409297	HTVPAACTHAQQAS-UHFFFAOYSA-N	165.192	1.659	0	50	ADAA	
Cc1cc2no[n+]([O-])c2cc1C	1697593	YNVKVZHZPNWXSW-UHFFFAOYSA-N	164.164	1.078	0	50	ADAA	
CCN(CC)CCNc1ncccn1	2490101	FLXDESAQDRYQKB-UHFFFAOYSA-N	194.282	1.230	0	50	ADAA	
CCCCCC(CO)CO	2570196	RHYUFGNCUXTFTC-UHFFFAOYSA-N	146.230	1.168	0	50	ADAA	
CC[C@@H](N)C1CC1	3739089	OXXSMQHKMPTBAR-ZCFIWIBFSA-N	99.177	1.134	0	50	ADAA	in-vitro
COc1ccc(C=O)c(C(=O)O)c1	4299107	LMWSIQGMRIVDCJ-UHFFFAOYSA-N	180.159	1.206	0	50	ADAA	
CCCCN(C)N=O	5260476	PKTSCJXWLVREKX-UHFFFAOYSA-N	116.164	1.400	0	50	ADAA	in-vitro
Cc1ccc(C=O)nc1	8698223	SARODJOLCPBJHK-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
CC(C)[C@H]1CC[C@](C)(O)[C@@H](O)C1	14588462	RYLFWQILVNWPEL-GUBZILKMSA-N	172.268	1.554	0	50	ADAA	
Cc1cccc(C=O)c1F	16159776	CERGYJCALDGESV-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
N[C@@H](CC(F)(F)F)C(F)(F)F	17403652	GULOIVMIPNLDLQ-REOHCLBHSA-N	181.079	1.828	0	50	ADAA	in-vitro
CCOC(=O)c1sc(N)nc1C	17744343	WZHUPCREDVWLKC-UHFFFAOYSA-N	186.236	1.210	0	50	ADAA	in-vitro
Cc1ccc(F)cc1NC(=O)CCN	19093274	IQGHPTVPSYIDBL-UHFFFAOYSA-N	196.225	1.421	0	50	ADAA	in-vitro
Cc1ccc2ccc(N)nc2n1	32198129	ZIFGWWCUONMOLI-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
COc1cccc(C(C)=O)c1N	34127476	RHVYWYRETWKHDC-UHFFFAOYSA-N	165.192	1.480	0	50	ADAA	
Cc1cocc1C(=O)O	34363956	XOEFJYKFWPVPNZ-UHFFFAOYSA-N	126.111	1.286	0	50	ADAA	in-vitro
OCCSc1ccc(Cl)nn1	35083536	BZISGAOCRJTPAN-UHFFFAOYSA-N	190.655	1.214	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1ccsc1	38434448	IOQWAOZFIOUSPY-UHFFFAOYSA-N	184.216	1.494	0	50	ADAA	
CCOC(=O)c1cc2cc[nH]c2cn1	39185386	SUMONQIODPWGJL-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
Nc1cn2cc(Cl)ccc2n1	69476308	ZGLIWZSUORDLNM-UHFFFAOYSA-N	167.599	1.570	0	50	ADAA	in-vitro
Cc1c(N)cccc1CC(=O)O	71789870	HAEOWGGKJKYBFT-UHFFFAOYSA-N	165.192	1.204	0	50	ADAA	
Cc1nn(C)c2cc(N)ccc12	82850317	VGABHBLCCIOEOZ-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(O)cc1F	85210314	UUBFEAJSPROQMF-UHFFFAOYSA-N	184.166	1.247	0	50	ADAA	
C1CC[C@H]([C@H]2CCCCN2)NC1	91307023	CLBJZAWCBRAMRZ-NXEZZACHSA-N	168.284	1.271	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](c2ccccc2N)C(=O)N1	96027019	KRWZJDIYEBOJSW-APPZFPTMSA-N	190.246	1.261	0	50	ADAA	
N[C@@H](C1CC1)C1(O)CCCC1	115995975	OPIYMATZFAECHB-QMMMGPOBSA-N	155.241	1.029	0	50	ADAA	
CN1CC(=O)Oc2ccccc21	140922411	QUCLYAXKXXTPSY-UHFFFAOYSA-N	163.176	1.042	0	50	ADAA	
CC(C)c1cccc(C(N)=O)n1	168490278	SHFFNZFURKMEOR-UHFFFAOYSA-N	164.208	1.304	0	50	ADAA	
Nc1nc2cc(Cl)c(N)cc2o1	228902652	KHUTXMVWZQVTJX-UHFFFAOYSA-N	183.598	1.646	0	50	ADAA	
COC(=O)c1c(C)[nH]c2cccnc12	238802524	QQDUFMXGODSUPH-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2[C@H]3CC[C@H](C3)[C@H]21	245228397	VKCZTBCHTNDVEK-HDHNGLDHSA-N	152.193	1.363	0	50	ADAA	
COc1ccnc(C(=O)C2CC2)c1	536953697	LHQJPRQDVRJWTN-UHFFFAOYSA-N	177.203	1.683	0	50	ADAA	
CC1(C)C(C)(C)C1(C)N	685944158	UCLNDQWLXAHDRE-UHFFFAOYSA-N	127.231	1.770	0	50	ADAA	
CO[C@@H]1CC(=O)CC[C@@H]1C	725363076	XQDXJSBJLUUCBI-POYBYMJQSA-N	142.198	1.391	0	50	ADAA	
C=CC(=O)Nc1cc(C)nn1CC	1772718323	MWLAGJMVXUGGEI-UHFFFAOYSA-N	179.223	1.336	0	50	ADAA	
Cc1cc(C)c(CO)c(C)c1C=O	43560	GJSOCYDNDMREOL-UHFFFAOYSA-N	178.231	1.917	0	50	ADAA	in-vitro
COC(=O)c1ccc2[nH]ccc2c1	156439	DRYBMFJLYYEOBZ-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	in-vitro
Nc1cc2ccccc2cn1	157801	VYCKDIRCVDCQAE-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
CCO[P@@](=O)(CC)CC(=O)O	301402	IEMGQZIXPJTQID-NSHDSACASA-N	180.140	1.406	0	50	ADAA	
Nc1c(Cl)cccc1C(=O)O	389731	LWUAMROXVQLJKA-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
CCCS(=O)CCC	394646	BQCCJWMQESHLIT-UHFFFAOYSA-N	134.244	1.555	0	50	ADAA	
COc1cccc(OC(C)=O)c1	394906	QQYNGKGFOZQMHD-UHFFFAOYSA-N	166.176	1.621	0	50	ADAA	
COc1ccccc1[C@H](C)C(=O)O	401335	NUSLQDOXLCYVTQ-ZETCQYMHSA-N	180.203	1.883	0	50	ADAA	in-vitro
Oc1cc(F)ccc1F	409280	INXKVYFOWNAVMU-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vivo
O=C(O)[C@H]1O[C@@H]1c1ccccc1	488417	HALONVPKHYIEQU-SFYZADRCSA-N	164.160	1.211	0	50	ADAA	in-vitro
O=C(O)C(C(F)(F)F)C(F)(F)F	1646058	RAEAYTICAPHWJW-UHFFFAOYSA-N	196.046	1.812	0	50	ADAA	in-vitro
c1cc(SC2CCNCC2)ccn1	2513157	YWBZWMIDALGFRN-UHFFFAOYSA-N	194.303	1.926	0	50	ADAA	in-vitro
Cc1ccnc(NC(N)=S)c1	2528929	ALLBLAKJCNRLLS-UHFFFAOYSA-N	167.237	1.046	0	50	ADAA	in-vitro
CC(C)CN1CCC(=O)CC1	2556461	KMTASGXMTBUSSP-UHFFFAOYSA-N	155.241	1.307	0	50	ADAA	in-vitro
c1cc([C@@H]2CCCCN2)ccn1	2577424	WERCHVXXXMTJME-JTQLQIEISA-N	162.236	1.896	0	50	ADAA	in-vitro
COC(=O)c1ccc(N(C)C)cc1	4707554	DBQGARDMYOMOOS-UHFFFAOYSA-N	179.219	1.539	0	50	ADAA	in-vitro
Cc1ccc(OC[C@@H](C)N)cc1	11849658	IKSQZYUYDAEOEE-SECBINFHSA-N	165.236	1.721	0	50	ADAA	in-vitro
COC(=O)c1cn[nH]c1C(C)(C)C	12336490	RBCJMGWABQNGAM-UHFFFAOYSA-N	182.223	1.494	0	50	ADAA	in-vitro
NNc1ncc(Cl)cc1F	16158741	TZBBCECFLONWDG-UHFFFAOYSA-N	161.567	1.160	0	50	ADAA	in-vitro
N[C@H](c1ccccn1)C1CC1	17787000	PFYIHZIVTALTCS-VIFPVBQESA-N	148.209	1.491	0	50	ADAA	in-vitro
O=C(c1cccnc1)C1CC1	17789297	OEZHRMMVHKXDSX-UHFFFAOYSA-N	147.177	1.674	0	50	ADAA	in-vitro
CNc1ccnc(Cl)n1	19091603	WJNSNVIQHYHUHX-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
COC(=O)[C@](C)(N)Cc1ccccc1	19594740	DAOFJPZFGBKAMZ-LLVKDONJSA-N	193.246	1.120	0	50	ADAA	in-vitro
Cc1c[nH]c2ncnc(Cl)c12	34370326	NISJMYPRXDUYTF-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	
C[C@@H](CN(C)N)c1ccccc1	44125480	ZPEWGYIHJYQNTO-VIFPVBQESA-N	164.252	1.596	0	50	ADAA	
Oc1ccnc(Cl)c1F	72265980	KMUSIJQLKVODNC-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
CC(C)(O)c1ccncc1Cl	77032125	GJJYWHIVFFPTGV-UHFFFAOYSA-N	171.627	1.962	0	50	ADAA	
FC(F)(F)c1cnc2cn[nH]c2c1	89219719	IGALQMKADKNQON-UHFFFAOYSA-N	187.124	1.977	0	50	ADAA	
CCCC1CC(=O)CC(=O)C1	100029359	RHELOIKNLIFWEO-UHFFFAOYSA-N	154.209	1.725	0	50	ADAA	
O=C(O)c1ccnc2cc(F)cnc12	147556270	DDWVAACSOXMOEM-UHFFFAOYSA-N	192.149	1.467	0	50	ADAA	in-vitro
CC(C)(C)C[C@@H]1CNC[C@H]1CO	148088118	JYJKDUBEKFUIQR-BDAKNGLRSA-N	171.284	1.251	0	50	ADAA	
N[C@@H]1CCNC[C@H]1C1CCCCC1	211440641	IVLCCERKOYOTDR-WDEREUQCSA-N	182.311	1.504	0	50	ADAA	
COc1ccc(N)c(OCCF)c1	224796728	SFWNJSJRRNJZOC-UHFFFAOYSA-N	185.198	1.626	0	50	ADAA	
COC(=O)c1ccc(O)cc1	1712	LXCFILQKKLGQFO-UHFFFAOYSA-N	152.149	1.179	0	50	ADAA	endogenous,in-man
Cc1cc([C@@H]2CCCN2)on1	8089	PJMAXCRZQLWZFH-ZETCQYMHSA-N	152.197	1.408	0	50	ADAA	in-vitro
COc1cc(C=O)ccc1OC(C)=O	166877	PZSJOBKRSVRODF-UHFFFAOYSA-N	194.186	1.433	0	50	ADAA	endogenous,in-man
O=C1CCCN1c1ccc(O)cc1	282290	KZDDUQHZILCAFQ-UHFFFAOYSA-N	177.203	1.519	0	50	ADAA	
O=C(O)c1ccnc(S)c1	335023	JWNJIHLSVXRMII-UHFFFAOYSA-N	155.178	1.069	0	50	ADAA	in-vitro
CCC(=O)N1C(=O)OC[C@H]1C(C)C	389576	HOWPHXVPNNPSAZ-ZETCQYMHSA-N	185.223	1.400	0	50	ADAA	in-vitro
OCc1cc(Cl)nc(Cl)c1	1494995	YDGJTFCKLFLWFM-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	
CCCCCSC(=N)N	1641410	HJLINEXLRZJOQU-UHFFFAOYSA-N	146.259	1.803	0	50	ADAA	
CCOC(=O)C1=CCCC1	1711930	PHXHZIALCFFYRT-UHFFFAOYSA-N	140.182	1.660	0	50	ADAA	
COc1ccc(C[C@@H](C)N)cc1OC	2041024	KAZPHAGSWZTKDW-MRVPVSSYSA-N	195.262	1.594	0	50	ADAA	in-vitro
NC(=O)c1cc(F)c(F)c(F)c1F	2382112	XMFMIKSWEJRJQE-UHFFFAOYSA-N	193.099	1.342	0	50	ADAA	
CNCCCCCCCCNC	2384740	JWMBTMQPVIYUAC-UHFFFAOYSA-N	172.316	1.766	0	50	ADAA	
Cc1ccc2c(c1)CCN2	2506663	JFUAVVHABJWSFX-UHFFFAOYSA-N	133.194	1.963	0	50	ADAA	in-vitro
COc1ccc2n[nH]c(C(=O)O)c2c1	2513826	RSERHJPLECECPR-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
COc1ccc(C[C@H](C)N)c(OC)c1	6021008	DQWOZMUBHQPFFF-QMMMGPOBSA-N	195.262	1.594	0	50	ADAA	in-vitro
CC(C)N1CCC(C(=O)O)CC1	6677788	QDOQCOOUTPQMKW-UHFFFAOYSA-N	171.240	1.191	0	50	ADAA	in-vitro
NCc1ccc2nccnc2c1	14628730	LNYPHLYYOBNSPF-UHFFFAOYSA-N	159.192	1.089	0	50	ADAA	in-vitro
CCNCCOc1ccc(OC)cc1	19094100	HNYCFGODLMERFV-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
C[C@H](Nc1ccccn1)n1cncn1	19299971	CJABRFCSZLHNCB-MRVPVSSYSA-N	189.222	1.304	0	50	ADAA	
NC1CC(c2ccccc2)C1	32156527	VJXKVDLXKYYYBX-UHFFFAOYSA-N	147.221	1.891	0	50	ADAA	
CCc1nc(C)c(Cl)c(=O)[nH]1	32210732	MCLLGBAFMGWCML-UHFFFAOYSA-N	172.615	1.294	0	50	ADAA	
C[C@H]1CCCCNC1	34265425	DSBOHBZVJVNQRR-ZETCQYMHSA-N	113.204	1.396	0	50	ADAA	in-vitro
Nc1ncc2cccc(F)c2n1	39089021	QGYGXLMLUIGXGE-UHFFFAOYSA-N	163.155	1.351	0	50	ADAA	
Nc1ccc(-c2cccnc2)cn1	44121128	CYPQOKFUBWWAET-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	
COC(=O)c1cc(F)cnc1F	47202358	WONUWHYMFMRSOH-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	
O=C(O)C1(CN2CCCCC2)CC1	49805851	WOAZZLAAMKYMMV-UHFFFAOYSA-N	183.251	1.337	0	50	ADAA	
FC(F)(F)c1ccc2c(n1)CNC2	72190635	RXRGPQZDUXFAAD-UHFFFAOYSA-N	188.152	1.704	0	50	ADAA	
CCCC[C@@](C)(CN)OC	85652770	CFRAQHLKZRAORG-QMMMGPOBSA-N	145.246	1.540	0	50	ADAA	
CC(=O)NC[C@@H]1CCc2ccccc21	211770082	QPZWPFRRJYDFGR-NSHDSACASA-N	189.258	1.853	0	50	ADAA	
C[C@H](O)c1n[nH]c2ccccc12	238444835	FINUIWMDVXUDSX-LURJTMIESA-N	162.192	1.616	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	239302567	FKZJBAXKHJIQDU-MQIGXGKASA-N	152.237	1.803	0	50	ADAA	
O=C1C[C@]23C=CC=C[C@H]2C=C[C@H]3N1	247903772	LLXNUZFUAZIIRA-IQJOONFLSA-N	173.215	1.173	0	50	ADAA	
Nc1nnc(-c2ccc(F)cc2)o1	392163	OPZGULFMUGGIAS-UHFFFAOYSA-N	179.154	1.458	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1C=O	394261	ZZSRDYOYTXLWMU-YUMQZZPRSA-N	141.214	1.406	0	50	ADAA	
c1ccc(CNCc2ccccn2)nc1	395498	KXZQYLBVMZGIKC-UHFFFAOYSA-N	199.257	1.766	0	50	ADAA	in-vitro
O=C(O)COc1cccc(F)c1	1479749	DMYZZZCPJOWSNT-UHFFFAOYSA-N	170.139	1.289	0	50	ADAA	in-vitro
CC(=O)OCC(Cl)(Cl)Cl	2031655	XHAXVDWUMCHTCY-UHFFFAOYSA-N	191.441	1.920	0	50	ADAA	
Cc1ccc(CO)cc1F	2382213	UUVJAGTYIVYFOS-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
Cc1cccc(CCCO)n1	2539474	DJPVDQYTBDDIAM-UHFFFAOYSA-N	151.209	1.315	0	50	ADAA	in-vitro
CCc1nccnc1SC	2575508	XYHPPOMSLGJAAM-UHFFFAOYSA-N	154.238	1.761	0	50	ADAA	in-vitro
C[C@H](CN)Oc1ccccc1	2582021	UDRPWKSZPLYUMD-MRVPVSSYSA-N	151.209	1.413	0	50	ADAA	in-vitro
COc1cc(F)c(C=O)cc1OC	2600060	IBBYQNVXKFMSSI-UHFFFAOYSA-N	184.166	1.655	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CC(C(=O)O)=C1C(=O)O	4582521	BXEHASASRLOLKY-RITPCOANSA-N	198.218	1.518	0	50	ADAA	
CN(C)C(=S)Nc1ccccc1	5688688	JUSFFZFOIIGLRP-UHFFFAOYSA-N	180.276	1.945	0	50	ADAA	in-vitro
CC[C@H](O)c1ccc2c(c1)OCO2	5923235	PXFYAFDHWSXVLU-QMMMGPOBSA-N	180.203	1.859	0	50	ADAA	
Cc1ccc2[nH]ccc(=O)c2c1	8626688	PJEUKNUOCWNERE-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
COc1cc(C)c(C=O)cn1	8698227	DRPZNLLEUHICFW-UHFFFAOYSA-N	151.165	1.211	0	50	ADAA	
Cc1cc(C)[n+](C)n1-c1ccccc1	12341285	WOQBDLYBGBKKIL-UHFFFAOYSA-N	187.266	1.919	0	50	ADAA	
Cc1cc(F)cc(CN)c1	12359177	CMISIIAYQCJJSW-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
COc1ccccc1O	13512224	LHGVFZTZFXWLCP-UHFFFAOYSA-N	124.139	1.401	0	50	ADAA	endogenous,world
c1ccc([C@@H]2CCN2)cc1	15635656	CLNGGMJEJSANIE-VIFPVBQESA-N	133.194	1.721	0	50	ADAA	in-vitro
Nc1ccnc(-c2cccnc2)c1	15780556	WKCIOKBWLISHSR-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	
CCOC(=O)/C=C(\NC)C(F)(F)F	15913768	NDCZMOSQVJGZCK-PLNGDYQASA-N	197.156	1.215	0	50	ADAA	
Cn1nc(-c2cccnc2)cc1N	19090300	DOWIFHUJXYFHIH-UHFFFAOYSA-N	174.207	1.064	0	50	ADAA	in-vitro
FC(F)(F)CNC1CC1	19387936	ZANCPHXRLGTWAN-UHFFFAOYSA-N	139.120	1.301	0	50	ADAA	in-vitro
C[C@@H]1Cc2ccccc2CN1	19928405	UEKQPSAKUNXFHL-MRVPVSSYSA-N	147.221	1.721	0	50	ADAA	biogenic,in-vivo
Cc1cnc2ccc(Cl)nn12	20358111	BJAPDMDUQWVOIL-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
NCc1n[nH]c2ccccc12	24553243	GMIODCDIPHWWQY-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
OCCCc1cccc(F)c1	34411469	VXWCHEGRBQAVQL-UHFFFAOYSA-N	154.184	1.751	0	50	ADAA	in-vitro
O=Cc1ccc(F)c(F)c1O	36533623	ZIDMZOAQFCFSHA-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
C[C@]12C=C[C@@H](O)C[C@@]1(C)C2	43761766	VAYICGRPGWXKOH-HLTSFMKQSA-N	138.210	1.724	0	50	ADAA	
O=COCCC[C@H]1CCCO1	45070165	ZEJHIJJTNMVZNF-QMMMGPOBSA-N	158.197	1.119	0	50	ADAA	
Cc1nc(Cl)no1	72109518	UBCHWZCUZUNNHK-UHFFFAOYSA-N	118.523	1.031	0	50	ADAA	in-vitro
CC(C)C1(C(=O)O)CCC1	78749484	SYMNQUKYWUCGFP-UHFFFAOYSA-N	142.198	1.897	0	50	ADAA	
Cc1cnc(Cl)c(N)n1	95631128	CGJYSLPJPPINSM-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	
F[C@H]1C[C@@H]2CC[C@H](C1)N2	103522609	ZINCMMJRJYWZGL-POBXSPIYSA-N	129.178	1.239	0	50	ADAA	in-vitro
Cc1cc(N)c(C(=O)O)c(F)c1	150237910	TUEUHMLXPFOPSV-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	
CO[C@@H]1CCC[C@@H](O[C@H]2CCNC2)C1	159121786	NXILUPQLOIZMJQ-MXWKQRLJSA-N	199.294	1.323	0	50	ADAA	
COc1cc(C)c(C(=O)O)c(F)c1	238364440	MDXDXBVBNUWUBM-UHFFFAOYSA-N	184.166	1.841	0	50	ADAA	
CC(C)NC(=O)[C@H]1CC[C@H](CN)CC1	253126869	MDBCHNJDGRACES-MGCOHNPYSA-N	198.310	1.276	0	50	ADAA	
C[C@@H]1[C@H](C(=O)O)[C@@H]1C1CC1	253483681	AIEKCBPJFJEROH-QTSITTDLSA-N	140.182	1.363	0	50	ADAA	
CC1(C)C[C@@H]1C(=O)NCc1ccc[nH]1	334434769	FDOKKPFTDBASHN-SECBINFHSA-N	192.262	1.677	0	50	ADAA	
CCOC1CCC([C@H](C)N)CC1	642859753	FAUSPFNETGTXBE-IDKOKCKLSA-N	171.284	1.929	0	50	ADAA	
CC1([C@@H]2CCCNC2)N=N1	1535539236	SPYCHZPFHOOCBX-ZCFIWIBFSA-N	139.202	1.168	0	50	ADAA	
CCc1ccc(NS(C)(=O)=O)cc1	29207	CZBMIJKZUAAENL-UHFFFAOYSA-N	199.275	1.621	0	50	ADAA	
CC(=O)c1sccc1N	159898	MMLSKDGCLMDHAJ-UHFFFAOYSA-N	141.195	1.533	0	50	ADAA	
O=C(O)Cc1ccccc1	388462	WLJVXDMOQOGPHL-UHFFFAOYSA-N	136.150	1.314	0	50	ADAA	endogenous,fda
CCC(CC)[C@@H]1OC(=O)[C@H](C)O1	394234	SLUHYAVYJOYFIV-RCOVLWMOSA-N	172.224	1.711	0	50	ADAA	
CO[C@@H]1CCCC[C@H]1OC(C)=O	397585	LSOLQEYCFGSFGP-RKDXNWHRSA-N	172.224	1.507	0	50	ADAA	
CCC(=O)c1ccc(OC)c(N)c1	401258	OWBOVOAHVUKNMJ-UHFFFAOYSA-N	179.219	1.870	0	50	ADAA	
COc1ccccc1CCN	403214	WSWPCNMLEVZGSM-UHFFFAOYSA-N	151.209	1.196	0	50	ADAA	in-vitro
COc1cccc2[nH]c(C)cc(=O)c12	405135	OMSAKMXITVIPND-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	
C[C@H](O)CNC1CCCCC1	409877	HFHPBMVMXFZJNO-QMMMGPOBSA-N	157.257	1.290	0	50	ADAA	
O=C(O)c1cccc2cc[nH]c(=O)c12	1610874	QBXCLJYVSNJXSS-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
Oc1ncn(-c2ccc(F)cc2)n1	2523069	SGAGRILLVCBRPN-UHFFFAOYSA-N	179.154	1.112	0	50	ADAA	
NCc1cccnc1Cl	2547995	LTUCSFLPOBNIHD-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
CCc1noc(C)c1C(=O)O	2557838	RSWFHHWVFZWIMV-UHFFFAOYSA-N	155.153	1.244	0	50	ADAA	in-vitro
FC(F)(F)C1CCNCC1	2575344	RDRQUUWCJTYHCT-UHFFFAOYSA-N	153.147	1.548	0	50	ADAA	in-vitro
Cc1[nH]c(C)c(C=O)c1C=O	2581704	VJDZUXWJEWKBKE-UHFFFAOYSA-N	151.165	1.257	0	50	ADAA	
CCC[C@@H](CCCCN)C(=O)O	2839278	UGFGCJUZRJTFST-QMMMGPOBSA-N	173.256	1.616	0	50	ADAA	in-vitro
CNCCOc1cccc(C)c1	4219078	SRAUDTDSROSIAV-UHFFFAOYSA-N	165.236	1.593	0	50	ADAA	in-vitro
CN(C)c1cccc(N(C)C)c1	5318224	LFZLVJBOEONQHV-UHFFFAOYSA-N	164.252	1.819	0	50	ADAA	
CC[C@@H]1C=CC[C@H](C(=O)O)[C@@H]1C(=O)O	5337172	KCQIAPVAICXOFL-GJMOJQLCSA-N	198.218	1.374	0	50	ADAA	
Cc1ccccc1OC[C@H](C)O	6071915	ISIQEWJJVXFCDP-VIFPVBQESA-N	166.220	1.755	0	50	ADAA	in-vitro
CC[C@@H](C)n1nc(C)cc1N	6393442	HTSBOHCPDGPFAJ-SSDOTTSWSA-N	153.229	1.745	0	50	ADAA	in-vitro
O=Cc1cccn1C[C@H]1CCCO1	8730280	SXUBDVNYZHNQCW-SNVBAGLBSA-N	179.219	1.480	0	50	ADAA	biogenic,in-vitro
CNC(=O)CCc1ccccc1	16189271	RWGJVMFILBWTGJ-UHFFFAOYSA-N	163.220	1.365	0	50	ADAA	in-vitro
Cc1ccccc1N1CCN[C@@H](C)C1	16944663	IQBYSMGFEBYDNW-NSHDSACASA-N	190.290	1.793	0	50	ADAA	in-vitro
COC(=O)c1ccc2cnn(C)c2c1	30678046	RPHJVNKZUSDUDA-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	
Fc1ccc([C@H]2CNCCN2)cc1F	38541289	FFUWDWPFULAFLD-SNVBAGLBSA-N	198.216	1.199	0	50	ADAA	
CC[C@@H](C)NCCN[C@H](C)CC	39712268	MLUUZUJIIRYWBJ-NXEZZACHSA-N	172.316	1.763	0	50	ADAA	
CCCCNCCNC(C)C	39712804	XTFDSAUWRREFRZ-UHFFFAOYSA-N	158.289	1.374	0	50	ADAA	
C1CCN([C@H]2CCCNC2)CC1	87876316	RWAWMKWJDOUNKY-JTQLQIEISA-N	168.284	1.224	0	50	ADAA	in-vitro
CC1(C)C[C@H](O)c2c(O)cccc2O1	168193546	CRULODLPSXBZGL-QMMMGPOBSA-N	194.230	1.987	0	50	ADAA	in-vitro
COC(=O)c1cc(C=O)n(C(C)C)n1	202496096	NCCZMWLKRGIIPE-UHFFFAOYSA-N	196.206	1.063	0	50	ADAA	
O=C1C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230115994	SKHIOVIFOWQDMT-CHIQAWFVSA-N	146.189	1.564	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	238856309	VKCZTBCHTNDVEK-QYYLWSOASA-N	152.193	1.363	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C)[C@@H](F)C1=O	536954541	MIZUIBGPNDRZIO-FSDSQADBSA-N	144.189	1.960	0	50	ADAA	
OC[C@H]1CCCC2(CC2)C1	575631035	KNJCNJRKRPUJKJ-QMMMGPOBSA-N	140.226	1.949	0	50	ADAA	
CCCC(=O)c1ncc(CO)s1	757125677	SQAGOWJPNDQZKG-UHFFFAOYSA-N	185.248	1.618	0	50	ADAA	
CC12CCC(C(=O)O)(CC1)OC2	1772770915	XZUJGDIGSWYGJS-UHFFFAOYSA-N	170.208	1.420	0	50	ADAA	
C1CCC2(CC1)[N@]1CCC[N@]12	1857524850	BGXBPAICBVSUSE-QWRGUYRKSA-N	152.241	1.583	0	50	ADAA	
O=c1ccoc2ccccc12	57736	OTAFHZMPRISVEM-UHFFFAOYSA-N	146.145	1.793	0	50	ADAA	endogenous,in-man
NC[C@H]1CCCN2CCCC[C@H]12	91557	WSBDCEJEINRUML-NXEZZACHSA-N	168.284	1.210	0	50	ADAA	biogenic
O=C1CCCN1C1CCCCC1	155231	PZYDAVFRVJXFHS-UHFFFAOYSA-N	167.252	1.942	0	50	ADAA	
O=C1CCS(=O)(=O)c2ccccc21	190275	NNJAUTBXMFSABH-UHFFFAOYSA-N	196.227	1.047	0	50	ADAA	
OCc1cccc2ncccc12	340837	ZKPMQVSVRVORAH-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
c1cc(C2CCOCC2)ccn1	410243	AKUXCQRVEFNNCG-UHFFFAOYSA-N	163.220	1.976	0	50	ADAA	
Cc1cc(-n2cccc2)no1	1519961	LIOQRAJWZDIOEH-UHFFFAOYSA-N	148.165	1.774	0	50	ADAA	in-vitro
C[C@@H](NCCCO)c1cccnc1	1877070	IYOKAVFRPPOWHT-SECBINFHSA-N	180.251	1.115	0	50	ADAA	
Clc1cncc(Cl)n1	2141061	LSEAAPGIZCDEEH-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
CCc1nn(C)c(Cl)c1C=O	2510918	LUCGECGIPOLQDJ-UHFFFAOYSA-N	172.615	1.448	0	50	ADAA	in-vitro
Nc1ccc(F)c(C(=O)O)c1	4240280	WYGAIOJWQDRBRJ-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
NC(=O)C[C@@H]1CC[C@@H]2CCC[C@H]21	4831096	FUPBFYBKGHLGFD-XHNCKOQMSA-N	167.252	1.688	0	50	ADAA	
c1ccc(O[C@@H]2CCCNC2)cc1	12359824	QDPNIJKUTWDGMV-LLVKDONJSA-N	177.247	1.817	0	50	ADAA	in-vitro
OCc1ccnc(Br)c1	12360049	IQNUGAFIKDRYRP-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
C[C@H]1CNC(c2cccc(O)c2)=N1	25723879	AEHOWRYUNAJHNM-ZETCQYMHSA-N	176.219	1.131	0	50	ADAA	
CN(C)[C@@H]1CCCCNCC1	43214875	HNCKVEDZZXIYEM-SECBINFHSA-N	156.273	1.080	0	50	ADAA	
N[C@@H]1CCC[C@](O)(C(F)(F)F)C1	57218925	IJUVZQHBPFIBHU-PHDIDXHHSA-N	183.173	1.181	0	50	ADAA	
Cc1cnc(Cl)c(CN)c1	95630927	VACLUHFTRMKJCY-UHFFFAOYSA-N	156.616	1.502	0	50	ADAA	
CC(=O)CC(=O)c1cccnc1	100004217	OVPXWZQQDUKDFN-UHFFFAOYSA-N	163.176	1.243	0	50	ADAA	
O=c1[nH]c2c(c3c1CCCC3)CCC2	170621861	BSWXIFIRKJLCJE-UHFFFAOYSA-N	189.258	1.742	0	50	ADAA	
NC[C@H]1CCCN[C@H]1C1CCCCC1	238555804	PXVOUTKVNMCHRN-NEPJUHHUSA-N	196.338	1.894	0	50	ADAA	
C[C@]12C=C[C@H](O)C[C@@H]1C[C@H](O)CC2	253590903	LCDRGHHSGHFUSB-LMLFDSFASA-N	182.263	1.475	0	50	ADAA	
C[C@@]12C=CC=C[C@H]3[C@@H](C=C1)NC(=O)[C@H]32	253596240	OWIQWUIKKCHCMG-MIZYBKAJSA-N	187.242	1.419	0	50	ADAA	
OCc1cc(-c2ccsc2)n[nH]1	306719650	LNLPALKIRQRXME-UHFFFAOYSA-N	180.232	1.631	0	50	ADAA	
CC1(C)NCC[C@H]1OCC1CC1	601012423	GXUGNKFJFHOJBK-SECBINFHSA-N	169.268	1.554	0	50	ADAA	
CC(C)[C@H](N)C1(O)CC(C)(C)C1	958528170	MZGNRAUREAPJBV-QMMMGPOBSA-N	171.284	1.521	0	50	ADAA	
CC[C@@]12CC[C@@](N)(CO1)C2	1857781983	BWVBYEXVDKDNJB-YUMQZZPRSA-N	141.214	1.047	0	50	ADAA	
Cc1nn(C(F)(F)F)c(C)c1CN	2325821667	LTFGHKYSKWBYNT-UHFFFAOYSA-N	193.172	1.435	0	50	ADAA	
CCS(=O)(=O)Cc1ccccc1	163108	RLVXXYWTYPOVND-UHFFFAOYSA-N	184.260	1.621	0	50	ADAA	
CC1(C)C[C@H](N)C[C@](C)(CN)C1	388123	RNLHGQLZWXBQNY-WPRPVWTQSA-N	170.300	1.489	0	50	ADAA	in-vitro
CN1C(=O)CC[C@H]1c1cccnc1	402766	UIKROCXWUNQSPJ-VIFPVBQESA-N	176.219	1.375	0	50	ADAA	endogenous,world
CCCC(C)=O	901192	XNLICIUVMPYHGG-UHFFFAOYSA-N	86.134	1.376	0	50	ADAA	endogenous,in-man
C[C@]1(CO)COC(c2ccccc2)=N1	1431492	AMAGYPIRQVGAAS-NSHDSACASA-N	191.230	1.214	0	50	ADAA	
CCC[C@@H](C)C(=O)OCC	1849645	HZPKNSYIDSNZKW-SSDOTTSWSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
Cc1cc(C)cc(CO)c1	2012762	IQWWTJDRVBWBEL-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
C[S@@](=O)c1ccccc1F	2243134	WGHGBNPMKQBQQV-JTQLQIEISA-N	158.197	1.563	0	50	ADAA	
Cn1c(C(=O)O)cc2occc21	4277399	ITEWRYWRNQCNHT-UHFFFAOYSA-N	165.148	1.470	0	50	ADAA	biogenic,in-vitro
O=c1cc(Br)cc[nH]1	5037781	SSLMGOKTIUIZLY-UHFFFAOYSA-N	173.997	1.137	0	50	ADAA	in-vitro
CCCC(=O)N1CCCC[C@H]1C(=O)O	11638332	YAROARGCVPNPHK-QMMMGPOBSA-N	199.250	1.252	0	50	ADAA	in-vitro
Nc1cc(-n2cnnc2)ccc1Cl	19737410	WOHQVUYHPVQGAQ-UHFFFAOYSA-N	194.625	1.503	0	50	ADAA	
c1ccn(C2CCNCC2)c1	21298243	FUQWPFAUFIMXFV-UHFFFAOYSA-N	150.225	1.413	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]1c1cccc(F)c1	34075535	OXGGARNLAOPVNV-DTWKUNHWSA-N	151.184	1.640	0	50	ADAA	in-vitro
O=C(O)c1cc(O)c2ncccc2c1	34084699	ZGLIIKDKLCETFI-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
Oc1cccc2c1OCCCO2	34242583	XNZJWDKUNYNOGF-UHFFFAOYSA-N	166.176	1.554	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)cnc1C	34540905	KYEIGXOFICMHDP-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
O=C1Cc2ccc(Cl)nc2N1	35269994	UCWFVLDDBLQHPM-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
COc1ccc2c(c1)NC(=O)CC2	39333906	CCIMBZKQVFPGCF-UHFFFAOYSA-N	177.203	1.580	0	50	ADAA	
COC(=O)c1cccc(N)c1OC	39613486	MHHWLOGSLYQTTL-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
Cn1cc2cc(C(=O)O)ccc2n1	66322789	HNFGGBMTWQVAED-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
C/C1=C/C=C\C/C=C\[C@@H]2C(=O)N[C@@H]12	71785480	ZTFAXPYTZQSIFV-VRCYMDRCSA-N	175.231	1.563	0	50	ADAA	
Cc1onc(O)c1Br	79490795	GQXJRXHATDGRSM-UHFFFAOYSA-N	177.985	1.451	0	50	ADAA	in-vitro
COc1cnc(Br)nc1	95707664	DPZWHUYAABAFKP-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
COc1cnc2cccc(N)c2c1	139404846	LRIOBKKSONRPSN-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
CCO[PH](=O)OCC	150339148	MJUJXFBTEFXVKU-UHFFFAOYSA-N	138.103	1.449	0	50	ADAA	in-vivo
O=C1[C@@H]2C=CC[C@H]1C[C@@H](C(=O)O)C2	169616307	SMLQNVSNMBQBPC-CSMHCCOUSA-N	180.203	1.242	0	50	ADAA	in-vitro
Cn1cc(Br)c(F)n1	212787745	ZZVJLGMTZXVPQV-UHFFFAOYSA-N	178.992	1.322	0	50	ADAA	
O=C(O)[C@@H]1CC2(CCCC2)CCN1	257829838	IZNGGFJHSRDFDT-QMMMGPOBSA-N	183.251	1.383	0	50	ADAA	
C=CC(=O)NC[C@H]1CC[C@@H](C2CC2)O1	722317402	IVEZSVSABWNNAT-ZJUUUORDSA-N	195.262	1.246	0	50	ADAA	
CC(=O)Nc1ccc(O)c(C(=O)O)c1	164358	GEFDRROBUCULOD-UHFFFAOYSA-N	195.174	1.049	0	50	ADAA	world
CO[C@@]12C=C[C@@H](CC1)CC2=O	393419	OUYWPTDADVLKIK-CBAPKCEASA-N	152.193	1.311	0	50	ADAA	
CC(C)(C)SCCO	1577226	INULQKSPBVGHOU-UHFFFAOYSA-N	134.244	1.510	0	50	ADAA	in-vitro
CCOc1ccc(CCO)cc1	1695430	CNMVSNTVPZWQMI-UHFFFAOYSA-N	166.220	1.620	0	50	ADAA	in-vitro
COc1ccc2nccc(N)c2c1	1718246	PHGNGVYUHOARGF-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
CCC[C@@H](O)CC	2013201	ZOCHHNOQQHDWHG-LURJTMIESA-N	102.177	1.557	0	50	ADAA	endogenous,in-man
CC(C)[C@H](C)C(=O)O	2019249	XFOASZQZPWEJAA-YFKPBYRVSA-N	116.160	1.363	0	50	ADAA	in-vitro
CCOC(=O)c1cc(CC)n(C)n1	2527277	KSERUIWILZNIDW-UHFFFAOYSA-N	182.223	1.159	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(CO)cc1	2563833	XOEGKOWEHCVONH-UHFFFAOYSA-N	188.230	1.673	0	50	ADAA	
CCOC(=O)C(=O)c1cccc(C)c1	2574396	KSCQWCKUWIRNOQ-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	
CNCc1ccc(C)o1	3300888	GHATXKUOUZLMGN-UHFFFAOYSA-N	125.171	1.307	0	50	ADAA	in-vitro
CCNC(=S)SCCC(=O)O	5459729	WANKWUBKPSCUOB-UHFFFAOYSA-N	193.293	1.089	0	50	ADAA	
CC(=O)NCCCN1CCC(C)CC1	10540191	JCETWNZTWKBWIS-UHFFFAOYSA-N	198.310	1.245	0	50	ADAA	
C[C@H](CC(=O)O)N1CCCCCC1	19091969	KDBUNGNZEYBRRK-SECBINFHSA-N	185.267	1.726	0	50	ADAA	in-vitro
C[C@@H](OCC(F)(F)F)C(=O)O	19505934	WLVIHEZFLDLAON-GSVOUGTGSA-N	172.102	1.038	0	50	ADAA	in-vitro
O=C1CCc2ccncc21	25923369	SMHRJUIZCMDUFN-UHFFFAOYSA-N	133.150	1.211	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1ccncc1	26897653	ABZPCWYIRGIXJP-ONEGZZNKSA-N	177.203	1.658	0	50	ADAA	in-vitro
Oc1cnn(Cc2ccccc2)c1	32302517	BELUNASLYMZLPW-UHFFFAOYSA-N	174.203	1.637	0	50	ADAA	in-vitro
CC(=O)[C@@H]1CCCC[C@@H]1N	34112107	RSMJLVTUEVEHCL-YUMQZZPRSA-N	141.214	1.093	0	50	ADAA	
CCN(CCCN)Cc1ccccc1	54969028	VBARFWGILFILHY-UHFFFAOYSA-N	192.306	1.857	0	50	ADAA	
O=C1CCOCC[C@@H]1C(F)(F)F	95629976	SLHYVUBAHCBCTK-YFKPBYRVSA-N	182.141	1.544	0	50	ADAA	
Oc1cc(O)n(-c2ccccc2)n1	102353351	TUUGFLAHJMHZFV-UHFFFAOYSA-N	176.175	1.284	0	50	ADAA	
CC1=CC[C@@]2(CO)CO[C@@H](C)[C@H]1C2	109364685	SQPNHVABJLLNRG-GARJFASQSA-N	182.263	1.740	0	50	ADAA	
O=C1CCc2cc(-n3nccn3)ccc21	118898140	COASYKXWMPEJSM-UHFFFAOYSA-N	199.213	1.396	0	50	ADAA	
COc1cc(CN=O)ccc1O	169719114	GLXIIOGHIFKSBY-UHFFFAOYSA-N	167.164	1.667	0	50	ADAA	
C[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C)C1	225245828	UQXAGOWEKWNTDN-BBBLOLIVSA-N	181.279	1.901	0	50	ADAA	
O[C@H]1[C@@H]2[C@H]3[C@H]4CC[C@H]3[C@@H]3[C@H]2C[C@H]1[C@H]43	247708320	GSSBOPAJULYSHJ-CJCXNQKBSA-N	176.259	1.515	0	50	ADAA	
Cc1occc1[S@@](C)(=N)=O	521399670	DOCNAESLZRGJHL-JTQLQIEISA-N	159.210	1.623	0	50	ADAA	
CCOC(=O)C1=C(C)[C@@H](C)N=N1	642880686	MJSHRSYDCLJJOH-ZCFIWIBFSA-N	168.196	1.678	0	50	ADAA	
CCCC(=O)Nc1nnc(CC)s1	66632	VIISPAWFRZNPDI-UHFFFAOYSA-N	199.279	1.839	0	50	ADAA	
COc1cscc1C(=O)O	160870	KEYPLCJVNVJJQK-UHFFFAOYSA-N	158.178	1.455	0	50	ADAA	in-vitro
COc1ccc2cccc(O)c2n1	235880	AJWJCDDMGBKWAW-UHFFFAOYSA-N	175.187	1.949	0	50	ADAA	in-vitro
Nc1ncnc2ccccc12	331945	DRYRBWIFRVMRPV-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
Cn1c2c(c3ccccc31)CC[N+](C)=C2	392836	NMGLXEPPJQDGIR-UHFFFAOYSA-N	199.277	1.796	0	50	ADAA	
CCC(=O)NC(=O)Nc1ccccc1	400474	AOWYFOXIGANBGA-UHFFFAOYSA-N	192.218	1.745	0	50	ADAA	
Cc1nnc2ccc(Cl)nn12	494924	NHLQOVMOYMLRHE-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	
O=C(O)c1cc(C2CC2)on1	812771	OWMVXHFZCCPOTD-UHFFFAOYSA-N	153.137	1.250	0	50	ADAA	in-vitro
C1CC[C@H]2CNC[C@@H]2C1	1622140	ODSNARDHJFFSRH-YUMQZZPRSA-N	125.215	1.396	0	50	ADAA	in-vitro
CC(C)(C)CCO	1685024	DUXCSEISVMREAX-UHFFFAOYSA-N	102.177	1.415	0	50	ADAA	in-vitro
CCCNC(=O)NCCC	1845933	AWHORBWDEKTQAX-UHFFFAOYSA-N	144.218	1.106	0	50	ADAA	in-vitro
COC(=O)C(=O)c1ccccc1	2166852	YLHXLHGIAMFFBU-UHFFFAOYSA-N	164.160	1.042	0	50	ADAA	in-vitro
COC(=O)c1c(F)cccc1OC	2510741	WOKPPDUGASITJX-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	
COc1cccc([C@H](C)N)c1	2567338	CJWGCBRQAHCVHW-ZETCQYMHSA-N	151.209	1.715	0	50	ADAA	in-vitro
Cc1csc(CC(N)=S)n1	4206662	GIRPOGVYTBVPIZ-UHFFFAOYSA-N	172.278	1.280	0	50	ADAA	in-vitro
Sc1ncc(Cl)cn1	4228198	YQPFSEFXQRQMHG-UHFFFAOYSA-N	146.602	1.419	0	50	ADAA	in-vitro
NC1CCC(CCC(=O)O)CC1	5373583	JXIHVPNANCPWDE-UHFFFAOYSA-N	171.240	1.369	0	50	ADAA	
CCN1C(=O)C(=O)c2cc(F)ccc21	8226970	FKXXSAUARGEYGP-UHFFFAOYSA-N	193.177	1.375	0	50	ADAA	in-vitro
OCc1cccn1-c1ccccc1	8701621	IPRYIUKPOMNPED-UHFFFAOYSA-N	173.215	1.970	0	50	ADAA	
C[C@H](O)c1cccc([C@@H](C)O)n1	12341526	WLWCQBOYVAIZMF-KNVOCYPGSA-N	167.208	1.188	0	50	ADAA	
COC(=O)c1n[nH]c2ccc(C)cc12	16677937	VWCOJYCOAQUSIU-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	in-vitro
CC(C)OC(=O)[C@H](N)c1ccccc1	19300222	ZKEXQEOLDNOTPG-SNVBAGLBSA-N	193.246	1.638	0	50	ADAA	
Cc1ccc2c(c1F)NC(=O)C2=O	19615812	PUJMIHLZTUIWLX-UHFFFAOYSA-N	179.150	1.269	0	50	ADAA	
OCc1ccc(C(F)(F)F)cn1	22200556	GVAFEGOUIQFLQH-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
CCc1ccc2c(c1)CC(=O)N2	32006003	PFZOPWMHTMNDMV-UHFFFAOYSA-N	161.204	1.744	0	50	ADAA	
Nc1ncc(C(F)(F)F)cn1	34515201	OUVVCECMELPNNT-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)CCCC(=O)O	34545937	VZHNAVSRNGLHRD-UHFFFAOYSA-N	188.223	1.583	0	50	ADAA	in-vitro
COC(=O)c1sccc1F	39038314	UKIUEFZYSXIGPY-UHFFFAOYSA-N	160.169	1.674	0	50	ADAA	in-vitro
Cc1c(F)cccc1NC=O	39088553	LIAWHEJIUJDVPK-UHFFFAOYSA-N	153.156	1.702	0	50	ADAA	in-vitro
COc1ccccc1CC(OC)OC	44784114	IAUOVMNXNAEWSV-UHFFFAOYSA-N	196.246	1.857	0	50	ADAA	
CCCc1nc(C(=O)OC)c[nH]1	51170873	QDYSALTUYDMCBA-UHFFFAOYSA-N	168.196	1.149	0	50	ADAA	
Cc1ccc2c(CC(N)=O)c[nH]c2c1	82588195	OMKUXKOULGYASX-UHFFFAOYSA-N	188.230	1.504	0	50	ADAA	
CCOC(=O)c1cnc(C)c(N)c1	88611800	LKGZPPSZEDDGAG-UHFFFAOYSA-N	180.207	1.149	0	50	ADAA	in-vitro
Cn1nc(C2CC2)cc1O	114159619	SOVRIDFTTLSXMX-UHFFFAOYSA-N	138.170	1.003	0	50	ADAA	
CC(=O)N[C@@H](CC(=O)O)C(C)(C)C	136677985	ZDHWPWVYGVILCY-ZETCQYMHSA-N	187.239	1.012	0	50	ADAA	
CC[C@@H](N)[C@@H]1CCCCO1	168852308	XCPXNJBVVDSZBA-SFYZADRCSA-N	143.230	1.293	0	50	ADAA	
CC(=O)[Si](C)(C)C	170160672	REDWSDBFBCDPNI-UHFFFAOYSA-N	116.236	1.453	0	50	ADAA	
OCc1cc(F)ccc1OC(F)F	226194702	LFRHLUOBUKCJPK-UHFFFAOYSA-N	192.136	1.919	0	50	ADAA	in-vitro
N[C@H]1c2ccccc2CC[C@@H]1F	238667088	BNAFJGMKSYBXFL-UWVGGRQHSA-N	165.211	1.971	0	50	ADAA	
CN[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2	239173920	OXOBSRVVNMKQNB-JWBYKGTHSA-N	181.279	1.145	0	50	ADAA	
O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]5[C@@H]3CC[C@@H]2[C@@H]5[C@@H]41	253615555	ORZSJMZKEBDIFS-KWQXDNNNSA-N	194.299	1.363	0	50	ADAA	
CC(C)(C)n1cc(CC(=O)O)cn1	257826980	HQGUVOLCHIIKTD-UHFFFAOYSA-N	182.223	1.265	0	50	ADAA	
CCOC(=O)[C@H]1CCc2ccoc2C1	259887350	VZWKOLHFAZEHCG-VIFPVBQESA-N	194.230	1.948	0	50	ADAA	
O=C(NC1CC1)c1cccc(O)c1F	261493932	MCKRQODPFLNADW-UHFFFAOYSA-N	195.193	1.424	0	50	ADAA	
CC1(C)CN(c2ccccc2N)C1=O	1775955805	ZGCPCLDFHPIXLY-UHFFFAOYSA-N	190.246	1.642	0	50	ADAA	
COc1ccc(C=O)c(OC)c1	157150	LWRSYTXEQUUTKW-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	biogenic,in-vitro
OCc1ccccc1Cl	157459	MBYQPPXEXWRMQC-UHFFFAOYSA-N	142.585	1.832	0	50	ADAA	in-vitro
CC1(C)CC(=O)[C@@H]2O[C@@]2(C)C1	159805	ROTNQFPVXVZSRL-CBAPKCEASA-N	154.209	1.533	0	50	ADAA	in-vitro
OCc1cc(-c2ccccc2)no1	167629	CITYOBPAADIHAD-UHFFFAOYSA-N	175.187	1.834	0	50	ADAA	in-vitro
CCc1nc2ccc(N)cc2o1	168189	MHQNGPNKTDZAJV-UHFFFAOYSA-N	162.192	1.972	0	50	ADAA	in-vitro
CC1(C)CC(=O)N(c2ccccc2)N1	398486	HXIUYEXGEYYABB-UHFFFAOYSA-N	190.246	1.707	0	50	ADAA	
CC1=CCC=C[C@@H]1C(=O)O	409314	GYUSHSKDGRZQOB-ZETCQYMHSA-N	138.166	1.593	0	50	ADAA	in-vitro
CCOC[C@H]1CCCO1	1609564	VUFKMYLDDDNUJS-SSDOTTSWSA-N	130.187	1.202	0	50	ADAA	
CCNC[C@](C)(O)c1ccccc1	1779811	DCMGFEOPPWRJGE-NSHDSACASA-N	179.263	1.504	0	50	ADAA	
C[C@@H]1CC(C)(C)C2=NCCN21	1865606	HDRZUJTYEQAVHK-SSDOTTSWSA-N	152.241	1.519	0	50	ADAA	
CC(C)CC[C@@H](C)O	2031629	ZDVJGWXFXGJSIU-SSDOTTSWSA-N	116.204	1.803	0	50	ADAA	
c1cc(C[C@H]2CCCCN2)ccn1	3734811	AEUYGRJBDIISBC-LLVKDONJSA-N	176.263	1.766	0	50	ADAA	in-vitro
N[C@H]1CCc2ccccc2C1	5934789	LCGFVWKNXLRFIF-JTQLQIEISA-N	147.221	1.503	0	50	ADAA	in-vivo
NC(=S)Nc1ccc2[nH]cnc2c1	6813648	LMLIAPGENYZGFD-UHFFFAOYSA-N	192.247	1.218	0	50	ADAA	
CC(C)(C)C(=O)Nc1c[nH]ccc1=O	8700485	DSVBYRRFYZWOBF-UHFFFAOYSA-N	194.234	1.360	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(O)nc1C	8772797	RRZTUQQCXRBPRG-UHFFFAOYSA-N	167.164	1.102	0	50	ADAA	in-vitro
Cc1nc(CCCN)sc1C	11632092	DTBFDCHQTALABK-UHFFFAOYSA-N	170.281	1.651	0	50	ADAA	in-vitro
NCc1cccc2ncccc12	12397636	HNTPRADIZKVIMT-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
O=c1cc2c(n[nH]1)CCCCC2	13566901	CTKCLFUQFOKBPS-UHFFFAOYSA-N	164.208	1.039	0	50	ADAA	in-vitro
N=C(Cc1cccc(F)c1)NO	16082805	MOSPBYILTXWKJK-UHFFFAOYSA-N	168.171	1.324	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(O)cc1	19837332	PSNFPNSAOIJCQI-UHFFFAOYSA-N	165.192	1.142	0	50	ADAA	in-vitro
Nc1oncc1-c1cccnc1	22115533	CZAQWMTZPBTIEZ-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	
CCOC(=O)c1sccc1N	26506189	VSRVNHPIXCUMIA-UHFFFAOYSA-N	171.221	1.507	0	50	ADAA	in-vitro
CC(C)(CO)CO[C@@H]1CCCCO1	34745297	KBOSCLLZVHJNLV-SECBINFHSA-N	188.267	1.548	0	50	ADAA	
CC(=O)c1cccc2c1OCC2	39071222	MSFONFAIHVPZHN-UHFFFAOYSA-N	162.188	1.824	0	50	ADAA	in-vitro
CSC(=S)NCCCC(=O)O	71774281	JQATYBMVAFRQNM-UHFFFAOYSA-N	193.293	1.089	0	50	ADAA	
Cc1nccc(Br)c1N	72194400	ORELOTUWTIKRIW-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Clc1cnc2cn[nH]c2c1	81991100	CYBCIYFMTVHDNW-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=C1CCC(O)(c2cccnc2)CC1	84323298	HAGVABCNUUSLQX-UHFFFAOYSA-N	191.230	1.412	0	50	ADAA	
CCc1cocn1	114390715	GQPBBURQQRLAKF-UHFFFAOYSA-N	97.117	1.237	0	50	ADAA	
CC(C)[C@@H]1CNC(=O)[C@@H]1C	166278688	LCKHPPVHKXVSQY-RQJHMYQMSA-N	141.214	1.025	0	50	ADAA	
COC(=O)c1cnc(C(C)=O)s1	214481302	GZQHBNUKAZKLMJ-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	in-vitro
Nc1nc2ccc(O)cc2o1	228902672	DHVVLFDEVIVGAO-UHFFFAOYSA-N	150.137	1.116	0	50	ADAA	
c1cnc2nc([C@@H]3CCNC3)ccc2c1	238032022	RPRSTNQODVPNHB-SNVBAGLBSA-N	199.257	1.707	0	50	ADAA	
Cc1cc2nc(C(=O)O)cn2cc1C	238516446	XPIJHQDREHBLSX-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	
O=C1N[C@@H]2C=C[C@H]3C=C[C@@H]1[C@H]2C=C3	253616572	CNKFNLUAIMJVQJ-ZYUZMQFOSA-N	173.215	1.029	0	50	ADAA	
CC1(C)C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	257358066	RLAWQJCOJCGZAX-RBXMUDONSA-N	190.242	1.603	0	50	ADAA	
C[C@@H]1CNC[C@@H](C)C1(F)F	258656849	ZYRQFDWQZXHTCE-PHDIDXHHSA-N	149.184	1.497	0	50	ADAA	
O=Cc1ccn(C2CCC2)n1	259129866	GDMFDLKOGRXTFB-UHFFFAOYSA-N	150.181	1.421	0	50	ADAA	
Cn1cc([C@@]23CC[C@@H]2CCN3)cn1	1772715653	GQJLZLRLWYJBSE-PSASIEDQSA-N	177.251	1.019	0	50	ADAA	
Cc1ccc(C)c([C@@H](O)C(=O)O)c1	92059	RJKPCVWDAMENNV-SECBINFHSA-N	180.203	1.421	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(S(C)(=O)=O)cc1	154307	XJAMLZUKCSRXAF-ZETCQYMHSA-N	199.275	1.110	0	50	ADAA	in-vitro
Oc1c(F)cccc1F	388530	CKKOVFGIBXCEIJ-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2cc(Cl)ccc12	2547967	MCGHMISXTKQRRF-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
NC/C=C\c1ccccc1	4532762	RDAFNSMYPSHCBK-DAXSKMNVSA-N	133.194	1.659	0	50	ADAA	
CCCCNCc1ccccn1	5138960	YIHVRGYQUTZXNL-UHFFFAOYSA-N	164.252	1.971	0	50	ADAA	in-vitro
Cc1cc(C)[n+]2cccc(C)c2n1	5165596	CJWOYWXJDRKESS-UHFFFAOYSA-N	173.239	1.746	0	50	ADAA	
CC(C)(N)Cc1ccccc1	8403947	DHHVAGZRUROJKS-UHFFFAOYSA-N	149.237	1.966	0	50	ADAA	fda
COCCOc1ccc(CO)cc1	9280641	VLHXZVIRFQPRCT-UHFFFAOYSA-N	182.219	1.204	0	50	ADAA	
Cc1cc2c(cc1C(=O)O)OCCO2	12446768	VZONDJNDHJLBMY-UHFFFAOYSA-N	194.186	1.464	0	50	ADAA	in-vitro
Cc1cccnc1NC(N)=S	13571573	GHHXGWZMJBHPOM-UHFFFAOYSA-N	167.237	1.046	0	50	ADAA	in-vitro
O=c1ccnc(-c2ccccc2)[nH]1	18101508	JJXBLRJIMBFLMY-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	in-vitro
CC(C)C[C@@H]1CNCCO1	19090931	HNDXEVBVCNVVOW-MRVPVSSYSA-N	143.230	1.021	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C)N1CCCO	19737137	CRDBTWHALLRFOX-NXEZZACHSA-N	171.284	1.632	0	50	ADAA	
CCSC(=O)CC(C)=O	32190589	OMERQNHZTBWLMZ-UHFFFAOYSA-N	146.211	1.245	0	50	ADAA	
CNCc1ccc(C)nc1	34567529	CDELADZXJDHPDV-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
CC1=CCC[C@H]1O	39235467	TXPJSTNMZHBTRF-ZCFIWIBFSA-N	98.145	1.087	0	50	ADAA	
CN1CCc2c(C(=O)O)cccc21	57218790	QOLDZPOZKZZFOZ-UHFFFAOYSA-N	177.203	1.377	0	50	ADAA	
C1CC2(C1)CCNCC2	59622489	BSQKGAVROUDOTE-UHFFFAOYSA-N	125.215	1.540	0	50	ADAA	in-vitro
CCCC[C@H]1CN2CCC[C@@H]2CN1	72233261	FEWXJUHZVREJTN-WDEREUQCSA-N	182.311	1.613	0	50	ADAA	
Nc1cc2ccc(O)cc2oc1=O	72482120	RQFHTIQNYJDJAH-UHFFFAOYSA-N	177.159	1.081	0	50	ADAA	
Brc1cnc2c(c1)CNC2	82911681	MEOZGVJCHUMHCL-UHFFFAOYSA-N	199.051	1.447	0	50	ADAA	in-vitro
CC[C@](N)(CCO)c1ccccc1	83617760	OXKUCOFYKRJHPV-NSHDSACASA-N	179.263	1.633	0	50	ADAA	
CN1C(=O)C[C@@H](c2ccccc2)C1=O	100030631	WLWFNJKHKGIJNW-VIFPVBQESA-N	189.214	1.159	0	50	ADAA	world
O=C(O)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	100840956	VKCZTBCHTNDVEK-AXMZGBSTSA-N	152.193	1.363	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCC[C@@H]2CCCC[C@H]21	113846590	VVWUWTAURHNLGY-DJLDLDEBSA-N	183.251	1.239	0	50	ADAA	
COc1ccc(C=O)c(C(C)=O)c1	143604326	AJIXGPVIJPHUEE-UHFFFAOYSA-N	178.187	1.710	0	50	ADAA	
Cn1nc(Br)cc1Cl	213898550	ZHRZVUUIAZZQRD-UHFFFAOYSA-N	195.447	1.836	0	50	ADAA	
O[C@@H]1C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216394498	YCNFZNZETPWUPW-KBDSZGMXSA-N	148.205	1.355	0	50	ADAA	
O=C(O)c1ccc([C@@H]2CCOC2)s1	229652162	LTNMOLRNZRFEBV-ZCFIWIBFSA-N	198.243	1.950	0	50	ADAA	
C1C[C@H]2N=N[C@H]1[C@@H]1C[C@@H]21	248080501	PLIOTBSWMUBYAR-DBRKOABJSA-N	122.171	1.619	0	50	ADAA	
COCOc1ccc(F)c(O)c1	261494047	ONVGHZHVTVJIRU-UHFFFAOYSA-N	172.155	1.514	0	50	ADAA	
c1cc([C@@H]2CNCC23CCC3)n[nH]1	536951797	WVMOTOWFRZAXKF-QMMMGPOBSA-N	177.251	1.267	0	50	ADAA	
COc1ccc(N2CC[C@H](F)C2)nn1	1615615620	ZDGQZPXIHBQVJE-ZETCQYMHSA-N	197.213	1.033	0	50	ADAA	
CCc1nc(N)sc1C(=O)OC	151051	WCXOJOUWPHIVOU-UHFFFAOYSA-N	186.236	1.074	0	50	ADAA	in-vitro
O=C(O)/C=C/c1ccncc1	161450	SSAYTINUCCRGDR-OWOJBTEDSA-N	149.149	1.179	0	50	ADAA	in-vitro
NOCc1ccc(F)cc1Cl	167852	VOQXVFMDJCMZAQ-UHFFFAOYSA-N	175.590	1.869	0	50	ADAA	in-vitro
CN[C@H](C)COc1ccc(O)cc1	394244	XCSSUDXBLDREPC-MRVPVSSYSA-N	181.235	1.379	0	50	ADAA	
COc1ccc(NC(=O)NO)cc1	396734	LESWPEHJOFXIJI-UHFFFAOYSA-N	182.179	1.206	0	50	ADAA	
CCC(=O)NCC(C)C	1599030	QTVUDNOFBZLOHM-UHFFFAOYSA-N	129.203	1.169	0	50	ADAA	
CC(C)c1cc[n+]([O-])cc1	1763565	WHHSRRQBFPSMIO-UHFFFAOYSA-N	137.182	1.443	0	50	ADAA	
Fc1ccccc1[C@@H]1CCNC1	2243529	LFPKQKJXQFPLOD-MRVPVSSYSA-N	165.211	1.903	0	50	ADAA	in-vitro
O=Cc1cccc2cc[nH]c12	2244217	XQVZDADGTFJAFM-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	in-vitro
CCC(C)(N)CC	2563293	VQMPTVQCADWACQ-UHFFFAOYSA-N	101.193	1.524	0	50	ADAA	in-vitro
COc1cc(OC)c(O)c(OC)c1	2566113	HSJYYLNJWGKZMD-UHFFFAOYSA-N	184.191	1.418	0	50	ADAA	in-vitro
Cc1ccc(OC(=O)NCCO)cc1	3164554	YFTWOZIXBFYKOW-UHFFFAOYSA-N	195.218	1.076	0	50	ADAA	
CC(C)(C)c1csc(CN)n1	3710559	COFQRTLOIPDNTM-UHFFFAOYSA-N	170.281	1.899	0	50	ADAA	
C[C@]12CC[C@@H](O)C=C1CCC[C@@H]2O	4825959	GEMVWTFQNXYPRO-VWYCJHECSA-N	182.263	1.619	0	50	ADAA	
CC1=NN(C)C(=O)[C@H]1c1ccccc1	4829735	WDCBCJPRNOKEIL-SNVBAGLBSA-N	188.230	1.618	0	50	ADAA	
C=Cn1cc(Br)cn1	5495164	XCFPSTHDQFDHPP-UHFFFAOYSA-N	173.013	1.746	0	50	ADAA	in-vitro
Cc1cc2nc(CCN)[nH]c2cc1C	13483543	WEGNZFPNBDRSSR-UHFFFAOYSA-N	189.262	1.681	0	50	ADAA	
C=C=CCCCO	15809780	BJDLCEQTPOPUNP-UHFFFAOYSA-N	98.145	1.100	0	50	ADAA	
Clc1ccc2c(c1)CNCC2	16082963	BLRKQLICTKRDDZ-UHFFFAOYSA-N	167.639	1.986	0	50	ADAA	in-vitro
NNc1cccc(C(F)(F)F)n1	16159625	PWAIGTRIQMKRHC-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
Nc1cnc2occc2c1	18551773	DEEXTUHKYSUKEA-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	
OCCSCCc1ccccn1	19094123	VMAUVSVPIBKMGM-UHFFFAOYSA-N	183.276	1.350	0	50	ADAA	in-vitro
CCc1ccccc1O[C@H](C)C(N)=O	20487976	OVNGIDUCGPEMIE-MRVPVSSYSA-N	193.246	1.502	0	50	ADAA	
C[C@]12C=C[C@H](O)C[C@H]1C[C@H](O)CC2	25624880	LCDRGHHSGHFUSB-UKKRHICBSA-N	182.263	1.475	0	50	ADAA	
CC(=O)C[C@@H]1CCCC1=O	25695762	BFMCCQBOSWKYPC-ZETCQYMHSA-N	140.182	1.335	0	50	ADAA	
Cn1ncc2ccc(C=O)cc21	30677952	YVMQGPATHPKGOU-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CN1Cc1ccccc1	32239597	QBIVBBBSVOOSSO-NUHJPDEHSA-N	191.230	1.044	0	50	ADAA	
CC1(C)C(=O)Nc2cc(N)ccc21	34100572	IWARVYFPBLDOAK-UHFFFAOYSA-N	176.219	1.499	0	50	ADAA	in-vitro
COC(=O)[C@H](O)CCc1ccccc1	34427779	VBYOZNMHXQWSJY-SNVBAGLBSA-N	194.230	1.153	0	50	ADAA	
CN[C@H](C)c1nccs1	39134601	LQNHSIORGPFNFA-RXMQYKEDSA-N	142.227	1.424	0	50	ADAA	in-vitro
C[C@H]1CCN[C@H](C(F)(F)F)C1	60280106	WAZJVLNXDYCATL-WDSKDSINSA-N	167.174	1.937	0	50	ADAA	
CC(C)(C(=O)O)C1CCC1	161200726	OTMDEPJUKQXJFO-UHFFFAOYSA-N	142.198	1.897	0	50	ADAA	
C1S[C@H]2CS[C@H]3CS[C@@H]1N32	169401505	DWPKOYWBTAODAY-ZLUOBGJFSA-N	191.346	1.507	0	50	ADAA	
C[Si](C)(C)c1ccc(CN)cc1	196295844	YMYXDIFUYBPESC-UHFFFAOYSA-N	179.339	1.691	0	50	ADAA	in-vitro
C[C@H]1CCC(=O)C[C@H]1N1CCCC1	725361122	LTILQONBUWOUMO-GXSJLCMTSA-N	181.279	1.840	0	50	ADAA	
O=C(O)c1cc(F)c(F)c(F)c1	389550	VJMYKESYFHYUEQ-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	
Cc1cc(C(=O)O)ccn1	405405	PMDHIMMPXRSDML-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
O=C(O)[C@@H](O)c1cc(F)cc(F)c1	406430	PHMLPPFFMSRWBK-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	in-vitro
O=C1CCCC[C@@H]1CN1CCCC1	1635089	PXMBMJRXFBLNMO-SNVBAGLBSA-N	181.279	1.842	0	50	ADAA	
CC(=O)Cc1cccnc1	1675548	WPDJRDYNRNXPBX-UHFFFAOYSA-N	135.166	1.213	0	50	ADAA	in-vitro
CCC(C)(O)CC	1701824	FRDAATYAJDYRNW-UHFFFAOYSA-N	102.177	1.557	0	50	ADAA	
CCNC[C@@H]1OCCc2ccccc21	2445943	SUSCWFXNCVOWIS-LBPRGKRZSA-N	191.274	1.910	0	50	ADAA	
C[C@H](CN)Oc1cccc(N(C)C)c1	2513185	KIGBAFDNIUNIRG-SECBINFHSA-N	194.278	1.479	0	50	ADAA	in-vitro
COC(=O)Cc1cccc(C)c1	4291216	AWTKFTNNPQGGLX-UHFFFAOYSA-N	164.204	1.711	0	50	ADAA	in-vitro
COC(=O)c1cc(C2CC2)n[nH]1	4955322	JTJFTOJFVQTOQD-UHFFFAOYSA-N	166.180	1.074	0	50	ADAA	in-vitro
C[C@@H](O)CNCc1ccccc1	5912747	IVPPRWDCTCLFSP-SECBINFHSA-N	165.236	1.157	0	50	ADAA	in-vitro
Fc1c(Cl)ncnc1Cl	8698232	DGMIGAHDDPJOPN-UHFFFAOYSA-N	166.970	1.923	0	50	ADAA	in-vitro
N[C@@H](CO)c1ccc(Cl)cc1	12404647	AJASJZNNGLIKBY-QMMMGPOBSA-N	171.627	1.332	0	50	ADAA	in-vitro
Cc1nc(CCN)nc2c1CCCC2	19088236	AAJGKNIYTPCGLM-UHFFFAOYSA-N	191.278	1.165	0	50	ADAA	in-vitro
C[C@]12C[C@H]1CCCC2=O	32213436	ZSCULIADDRFIKK-SVRRBLITSA-N	124.183	1.766	0	50	ADAA	in-vitro
Cc1cc(=S)c(N)n[nH]1	33753750	JTHLLGLZDYRCRX-UHFFFAOYSA-N	141.199	1.030	0	50	ADAA	
C[C@H](C(=O)O)C(F)(F)F	34827441	DQOGDQIDOONUSK-UWTATZPHSA-N	142.076	1.269	0	50	ADAA	in-vitro
CC(=O)C(=O)OCc1ccccc1	36420051	CNNBRFOPQDCGFV-UHFFFAOYSA-N	178.187	1.319	0	50	ADAA	
CN[C@H](CN1CCCC1)C(C)(C)C	39982810	LJLVINSPTFHSKF-SNVBAGLBSA-N	184.327	1.716	0	50	ADAA	in-vitro
Cl/C=C/CN1CCOCC1	41363586	ZKGAOLQUILWYKQ-OWOJBTEDSA-N	161.632	1.071	0	50	ADAA	
C1=CCOCCCC1	45070159	LKSNFLIENYAXRZ-UHFFFAOYSA-N	112.172	1.743	0	50	ADAA	
CCOc1nc(C)c(C(=O)O)s1	49470301	MAHSJHUBTQGPIC-UHFFFAOYSA-N	187.220	1.548	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C=C[C@H]1C2	100110406	FYGUSUBEMUKACF-LYFYHCNISA-N	138.166	1.283	0	50	ADAA	in-vitro
CCOC(=O)C[Si](C)(C)C	169746693	QQFBQBDINHJDMN-UHFFFAOYSA-N	160.289	1.888	0	50	ADAA	
O[C@H]1C=C[C@@H]2C[C@@H]2[C@H]2C[C@H]12	247750075	TVFFAGPEAJNUND-DMAGGPPCSA-N	136.194	1.189	0	50	ADAA	
CC[C@H](N)[C@]1(O)CC(C)(C)C[C@@H]1C	958528774	VCXHQRAIDLGOQF-QXEWZRGKSA-N	185.311	1.911	0	50	ADAA	
O=C(O)c1onc2ccccc12	70283	PHYDLUSJJFZNFG-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
CC(=O)CS(=O)(=O)c1ccccc1	153518	YBLGSNMIIPIRFC-UHFFFAOYSA-N	198.243	1.049	0	50	ADAA	in-vitro
CCC(=O)CC(=O)CC	388711	DGCTVLNZTFDPDJ-UHFFFAOYSA-N	128.171	1.335	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1ccccc1F	808294	WDLIUSVZZOVBQW-SNVBAGLBSA-N	197.253	1.686	0	50	ADAA	
Cc1cc(N)ccc1O	1669677	HDGMAACKJSBLMW-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
CC(C)OCC(O)COC(C)C	1678724	AJJGRBMYVRSEES-UHFFFAOYSA-N	176.256	1.197	0	50	ADAA	in-vitro
Fc1cccnc1	1680674	CELKOWQJPVJKIL-UHFFFAOYSA-N	97.092	1.221	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cc[nH]c1	3053618	LRGLUDDXROSBIO-NSCUHMNNSA-N	151.165	1.201	0	50	ADAA	
O=Cc1ccc(Cl)cc1C(=O)O	4299109	NQAMSLASTWZONN-UHFFFAOYSA-N	184.578	1.851	0	50	ADAA	in-vitro
COCc1ccccc1O	5997970	SSICPQZWCDZSQA-UHFFFAOYSA-N	138.166	1.539	0	50	ADAA	in-vitro
Cn1c(S)nnc1C(F)(F)F	6072296	HUZASKHMPBJXJP-UHFFFAOYSA-N	183.158	1.123	0	50	ADAA	in-vitro
Cc1cccc([C@@H](C(=O)O)N(C)C)c1	16745282	QBABJNHFWCOFLW-JTQLQIEISA-N	193.246	1.682	0	50	ADAA	in-vitro
Nc1ccnn1Cc1cccc(F)c1	19090082	VDDFCXBMNZEGCT-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
Cc1cc(Br)cnc1N	19735096	KBLGGRWUEVCNPY-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
c1ccc(CN2CCCNCC2)cc1	19735121	JTJTYCPQUOROFM-UHFFFAOYSA-N	190.290	1.482	0	50	ADAA	in-vitro
O=C(O)c1coc(C2CC2)n1	34924955	BDAWHHUYCSZZAG-UHFFFAOYSA-N	153.137	1.250	0	50	ADAA	in-vitro
O=C(O)c1cc2cc(Cl)ncc2[nH]1	35269796	MIJRRMLODIKPEA-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CC(C)[C@H](O)C(F)(F)F	43367895	FPIWJHHQCNHQIC-BYPYZUCNSA-N	142.120	1.566	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C[C@@H](N)C1	100081663	OPDOEOOBYOABCJ-LJGSYFOKSA-N	186.255	1.001	0	50	ADAA	in-vitro
Cc1cc2ncccc2c(=O)o1	140803125	QDKQFBOJGNEPEV-UHFFFAOYSA-N	161.160	1.496	0	50	ADAA	
Cc1nn(C2CCOCC2)cc1N	148617900	VPIPHCYJMTYWDB-UHFFFAOYSA-N	181.239	1.125	0	50	ADAA	
Cc1cccc([C@]23C[C@H]2COC3=O)c1	221779506	BQCIMXVLHZHNQF-CMPLNLGQSA-N	188.226	1.810	0	50	ADAA	
Cc1ncc2n1CNc1ncncc1-2	252495058	OLVKWRWEUNKFAZ-UHFFFAOYSA-N	187.206	1.032	0	50	ADAA	
CNC[C@@H](OC)C1CCC1	306175850	XIZWFLGNXJOVBL-MRVPVSSYSA-N	143.230	1.021	0	50	ADAA	
Nc1cc(OCCF)c(F)cc1F	307341852	VMOYSEPCKDIZCX-UHFFFAOYSA-N	191.152	1.895	0	50	ADAA	
NC1(C(=O)O)CCC(C(F)F)CC1	407985934	RFFBTRJCJIMMRO-UHFFFAOYSA-N	193.193	1.224	0	50	ADAA	
Cn1ncc2c1CC[C@@H](C(F)F)N2	1775956656	VCYPUNHQAQDZMF-YFKPBYRVSA-N	187.193	1.412	0	50	ADAA	
NCC1(CO)C[C@H]2CCC[C@@H]2C1	1857779401	MKIDCPDAGGQJAM-RKDXNWHRSA-N	169.268	1.134	0	50	ADAA	
Nc1cccc(Cl)c1	47986	PNPCRKVUWYDDST-UHFFFAOYSA-N	127.574	1.922	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@@H]1C[C@H]2CC[C@@H]1C2	545234	JESWDXIHOJGWBP-RRKCRQDMSA-N	140.182	1.507	0	50	ADAA	
OCc1ccccc1	895302	WVDDGKGOMKODPV-UHFFFAOYSA-N	108.140	1.179	0	50	ADAA	endogenous,fda
COC(=O)c1cc(F)cc(F)c1	2244219	JBEJPGWPXIIQBB-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	in-vitro
COc1ncccc1Cl	2384077	MSICGKUDCSUMJZ-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
COc1ccc(-c2n[nH]c(N)n2)cc1	2489987	BKEAHUXWMIWWCP-UHFFFAOYSA-N	190.206	1.063	0	50	ADAA	in-vitro
O=C1Cc2c(ccc(F)c2F)N1	2526702	YUPHSWQGQCGBQH-UHFFFAOYSA-N	169.130	1.459	0	50	ADAA	in-vitro
Nc1c(F)c(F)cc(C(=O)O)c1F	2555151	NVWVZPFPZJYLNK-UHFFFAOYSA-N	191.108	1.384	0	50	ADAA	in-vitro
Cn1ccc(-c2cccc(N)c2)n1	2575157	ZRXOZSROZJGRRH-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
Cc1nc(C)c2c(C)nn(C)c2n1	2797185	YBAMVMOOWAFIQB-UHFFFAOYSA-N	176.223	1.289	0	50	ADAA	
CCOC(=O)n1nnc2ccccc21	3163391	WXSAZSZAGNHPPQ-UHFFFAOYSA-N	191.190	1.436	0	50	ADAA	
c1cc([C@H]2CCCCN2)ccn1	3734423	WERCHVXXXMTJME-SNVBAGLBSA-N	162.236	1.896	0	50	ADAA	in-vitro
C[C@H](N)c1cccc(F)c1	4200303	ASNVMKIDRJZXQZ-LURJTMIESA-N	139.173	1.845	0	50	ADAA	in-vitro
CCC(C)(C)N1C[C@@H](C(=O)O)CC1=O	7260705	RTHYIXXZYSUFFA-ZETCQYMHSA-N	199.250	1.108	0	50	ADAA	in-vitro
CCOC(=O)CN1C[C@@H](C)C[C@H](C)C1	14194613	ULMIOYNFXLYGEU-UWVGGRQHSA-N	199.294	1.527	0	50	ADAA	
Cc1cnc2cn[nH]c2c1	18561951	JJJHZWDXMYTOIQ-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
CCCc1ccc(N)c(C(=O)O)c1	20475935	PCZINJXPGKQTCE-UHFFFAOYSA-N	179.219	1.920	0	50	ADAA	in-vitro
C=Cc1cc(OC)ccc1N	21982435	ONCGZEUOJDTERQ-UHFFFAOYSA-N	149.193	1.920	0	50	ADAA	in-vitro
O=Cc1cc(Cl)c[nH]1	39264064	GGJKVFXJNGRIGR-UHFFFAOYSA-N	129.546	1.481	0	50	ADAA	
CC1(C)C[C@H](CO)C(C)(C)O1	86928397	KKFICEJVUHYLNZ-SSDOTTSWSA-N	158.241	1.572	0	50	ADAA	
COc1cnc(N)cc1Cl	95707373	CPPDAJTXPXMXPQ-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
O=C1N[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C3)C2	100111596	OKDJIRNQPPBDKJ-SPJNRGJMSA-N	165.236	1.311	0	50	ADAA	
COc1nn(C)cc1Br	115957608	GSGDRYZMVCJXPM-UHFFFAOYSA-N	191.028	1.191	0	50	ADAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2O1	207206687	DEAGVEWALCJWNK-VGMNWLOBSA-N	184.235	1.507	0	50	ADAA	
COC1(C)CN(c2ncccc2F)C1	336350809	SFJDKXUYORDRRJ-UHFFFAOYSA-N	196.225	1.446	0	50	ADAA	
Cn1cnc2c1CC[C@H]1NCCC[C@H]21	950757339	VKIHBEYKTJGOKH-DTWKUNHWSA-N	191.278	1.202	0	50	ADAA	
COC(=O)[C@@](C)(N)CC1=CCCCC1	1775956085	OQIAXSMRUATBMM-NSHDSACASA-N	197.278	1.767	0	50	ADAA	
O=C(O)c1cc2c(nn1)CCCC2	1775956093	PYLAGZHXAYKAJI-UHFFFAOYSA-N	178.191	1.054	0	50	ADAA	
COc1cccc(C(=O)O)c1O	162392	AUZQQIPZESHNMG-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	in-man
COc1cccc(SCC(=O)O)c1	336270	LMSQEBMMWJHLQK-UHFFFAOYSA-N	198.243	1.872	0	50	ADAA	in-vitro
CCOC(=O)COc1ccccc1C	389696	NHFQSFIBSJPLIW-UHFFFAOYSA-N	194.230	1.937	0	50	ADAA	
C[C@H](O)CNC(=O)Nc1ccccc1	395358	XEAXHIGGZMUNSO-QMMMGPOBSA-N	194.234	1.189	0	50	ADAA	
CNC[C@](C)(O)c1ccccc1	518104	NZHZQFHWJAOLGB-JTQLQIEISA-N	165.236	1.114	0	50	ADAA	biogenic,in-vitro
CNC[C@@](C)(O)c1ccccc1	1321394	NZHZQFHWJAOLGB-SNVBAGLBSA-N	165.236	1.114	0	50	ADAA	in-vitro
Cc1ccc[nH]1	1574399	TVCXVUHHCUYLGX-UHFFFAOYSA-N	81.118	1.323	0	50	ADAA	endogenous,in-man
CC(=O)CC(=O)Nc1ncccc1C	1655667	VEHGQEGILVGGNB-UHFFFAOYSA-N	192.218	1.308	0	50	ADAA	
O=c1cn[nH]c2cccc(Cl)c12	1704376	VGYNFJOQGOSTCP-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
CCCCC(=O)N1C[C@@H](C)O[C@H](C)C1	1733455	DEZBVYKDIIJFKN-NXEZZACHSA-N	199.294	1.812	0	50	ADAA	
COc1cc(C)cc(N)c1	2000724	SIYIMMXOEYEZHK-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
CCCCNCC	2019687	QHCCDDQKNUYGNC-UHFFFAOYSA-N	101.193	1.396	0	50	ADAA	
COc1ccc(CO)cc1F	2545180	HHWYYUUOGAUCKX-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
CN(C)C(=O)Nc1cccc(N)c1	5140409	MZCIMHCGCFGWJS-UHFFFAOYSA-N	179.223	1.362	0	50	ADAA	in-vitro
FC(F)(F)c1ncc2n1CCNC2	26894593	RMUCKQYMCXRUKE-UHFFFAOYSA-N	191.156	1.005	0	50	ADAA	in-vitro
CCOC(=O)c1nc(C)ccc1N	32134504	FIPOQFKNRYLKMK-UHFFFAOYSA-N	180.207	1.149	0	50	ADAA	
CCOC(=O)CCn1cc(C)cn1	34925168	VUCXECMIPPLVPZ-UHFFFAOYSA-N	182.223	1.145	0	50	ADAA	
CCCNC(=O)CCc1ccccn1	62023497	NTBKOPNFRZVWKH-UHFFFAOYSA-N	192.262	1.540	0	50	ADAA	
Nc1cccc2ncncc12	78013624	KWHDQPVGKVPPPS-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	
COc1cc(N)cc(Cl)n1	84226134	FZGUZYNTDPJNLS-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
O=C1CC(=O)c2cc(F)ccc2O1	117712260	NBJLVCCKHBVDLN-UHFFFAOYSA-N	180.134	1.318	0	50	ADAA	
O=c1nc2[nH]ccn2c2ccccc12	142090446	JRWVZBAZGMBAMT-UHFFFAOYSA-N	185.186	1.176	0	50	ADAA	in-vitro
C1CC2(C[C@@]3(C1)CCNC3)OCCO2	238099234	WMNHMGRNIKAVRI-SNVBAGLBSA-N	197.278	1.283	0	50	ADAA	
CC1(C)C(C)(C)C1(C)NCCC(=O)O	1776007022	NGFYYGMNKFGIKF-UHFFFAOYSA-N	199.294	1.875	0	50	ADAA	
C=CC(=O)NC[C@@]1(C2CC2)CCCO1	1875368167	WYGCBGIWHBHHQM-LLVKDONJSA-N	195.262	1.248	0	50	ADAA	
CC(C)=C1OC(=O)C1(C)C	1620685	OKAAPXFKYOTAEN-UHFFFAOYSA-N	140.182	1.863	0	50	ADAA	
O=C1Cc2ccccc21	1728837	XOGFXHMYHKGOGP-UHFFFAOYSA-N	118.135	1.425	0	50	ADAA	in-vivo
O=C1CCc2ccccc2C1	4203404	KCKZIWSINLBROE-UHFFFAOYSA-N	146.189	1.744	0	50	ADAA	in-vitro
CC(C)(C)[C@@H](N)Cn1ccnc1	4635038	LBMYOBPKNFXLIA-QMMMGPOBSA-N	167.256	1.257	0	50	ADAA	in-vitro
FC(F)(F)c1cn2ccncc2n1	4904328	GZOZMIOBJGXNBA-UHFFFAOYSA-N	187.124	1.748	0	50	ADAA	in-vitro
CCCNC(=O)Nc1cccc(C)n1	6715532	AVNDEIYLNKRJSM-UHFFFAOYSA-N	193.250	1.922	0	50	ADAA	
Cc1ccc2nc(CN)cn2c1	14807797	AXPYEDCFAFVWAD-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
CN(C)C[C@@H](N)c1ccccc1	19735617	NPGAXSHDDOESHB-SNVBAGLBSA-N	164.252	1.248	0	50	ADAA	in-vitro
Nc1cnn(C2CCCC2)c1	19810490	VSZNBQBPCFBEKJ-UHFFFAOYSA-N	151.213	1.580	0	50	ADAA	in-vitro
Fc1cccn2ccnc12	26894738	ITBDFOMJMRICLZ-UHFFFAOYSA-N	136.129	1.473	0	50	ADAA	in-vitro
O=C(O)c1cc2ccc(O)cc2o1	34578926	YVQBMJRTSYWMFD-UHFFFAOYSA-N	178.143	1.837	0	50	ADAA	in-vitro
OCc1ccc2cc(CO)ccc2c1	36437090	SSFGHKDDKYEERH-UHFFFAOYSA-N	188.226	1.824	0	50	ADAA	in-vitro
Nc1nc(Cl)c2ccccc2n1	38865563	FFAZODWQFAWXCO-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
Cc1nncn1-c1ccccc1	38890692	WTXYXLMSIWWFAO-UHFFFAOYSA-N	159.192	1.576	0	50	ADAA	
Nc1ccc(Cl)c(F)n1	71256951	PZRARYYEEJBMGW-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
OCc1ccc2c(c1)COC2	78210681	VPKXUXMJVPZFBB-UHFFFAOYSA-N	150.177	1.209	0	50	ADAA	in-vitro
O=[N+]1C=CC=C/C1=C1/C=CC=CN1O	98177470	QPAJQPJRWBQFTP-MDZDMXLPSA-N	189.194	1.835	0	50	ADAA	
O=C(O)CCc1cnc2[nH]ccc2c1	113518461	UTOAXDSCYKJUMT-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	
Cc1sc(N)nc1[C@@H]1CCOC1	259623064	FKPVWBVAIIXHBY-ZCFIWIBFSA-N	184.264	1.538	0	50	ADAA	
COC(=O)[C@@]12CC[C@@H](C[C@H]1N)C2(C)C	1535648343	MGNKFSCNSGDONU-VAOFZXAKSA-N	197.278	1.313	0	50	ADAA	
COC1CC2(CCC(N)CC2)C1	1857780875	XJUGQGUHQDADOI-UHFFFAOYSA-N	169.268	1.683	0	50	ADAA	
c1c[nH]c(-c2nccn2CC2CC2)n1	1875243033	MFQSBSZKGXOJLR-UHFFFAOYSA-N	188.234	1.683	0	50	ADAA	
CC(=O)c1c(O)nc2ccccn12	64810	JJKWOCRVMRBLGY-UHFFFAOYSA-N	176.175	1.243	0	50	ADAA	
Cn1ccc(C(F)(F)F)n1	160136	MQSLINQSJFALSP-UHFFFAOYSA-N	150.103	1.439	0	50	ADAA	in-vitro
N=C(N)c1nc2ccccc2s1	395003	UYCSUJHXRRURIX-UHFFFAOYSA-N	177.232	1.580	0	50	ADAA	
CCCCC(C(C)=O)C(C)=O	1577233	MBXOOYPCIDHXGH-UHFFFAOYSA-N	156.225	1.971	0	50	ADAA	in-vitro
CN(C)c1ccc(O)cc1	1669690	JVVRCYWZTJLJSG-UHFFFAOYSA-N	137.182	1.458	0	50	ADAA	in-man
C[C@@H]1CCC[C@@H](C)N1CC(=O)O	1677393	YLBXXWPPZXGSJT-HTQZYQBOSA-N	171.240	1.334	0	50	ADAA	in-vitro
CCOC(=O)C(C)(C)Br	1699997	IOLQWGVDEFWYNP-UHFFFAOYSA-N	195.056	1.723	0	50	ADAA	
CC(=O)Nc1ccnc(Cl)c1	2455856	DFUPWNHYRNYOHQ-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	in-vitro
c1csc([C@@H]2CCCN2)n1	2534013	OHXHYELTRYIFII-LURJTMIESA-N	154.238	1.568	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(CO)cc1	2566078	XEYORFKUJZEQCH-UHFFFAOYSA-N	165.192	1.137	0	50	ADAA	in-vitro
Nc1ccc(F)cc1O	2567357	IIDUNAVOCYMUFB-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
O=C1OCC[C@@H]1C(F)(F)F	2569740	QNGJRLKMHRKJJL-VKHMYHEASA-N	154.087	1.112	0	50	ADAA	in-vitro
Cc1csc(CN)c1	4277327	CKQHNKAVFNDGMK-UHFFFAOYSA-N	127.212	1.515	0	50	ADAA	in-vitro
C/C=C\[C@@H]1OC[C@H](C)O1	4782846	NYZXENUZCWUIJS-QUVJZYQGSA-N	128.171	1.324	0	50	ADAA	
CCCC(=O)N1CCC(C(=O)O)CC1	11566517	MTJRPNQAZYWTDD-UHFFFAOYSA-N	199.250	1.110	0	50	ADAA	
Cn1ccc2ccc(C(=O)O)cc21	12370282	DJQOGNYSBOIJKE-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	in-vitro
Fc1ccnc(Br)c1	14982262	AIEATTRZKVGMBO-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
Nc1cnc2c(c1)CCC2	18531776	KFHTWJPYTFRDLO-UHFFFAOYSA-N	134.182	1.153	0	50	ADAA	in-vitro
NCc1cnn(-c2cccc(F)c2)c1	19088446	CCPWGSMNBSDCGL-UHFFFAOYSA-N	191.209	1.470	0	50	ADAA	in-vitro
O=C(c1ccccn1)[C@H]1CCCO1	19091694	RBYCNYKROLTBCM-SECBINFHSA-N	177.203	1.443	0	50	ADAA	in-vitro
CCOc1ccc(C(C)=O)cc1N	20134163	CBMYGMRLSCLFPD-UHFFFAOYSA-N	179.219	1.870	0	50	ADAA	
CCCN[C@@H](C(=O)O)C(C)C	21951539	SXDSPQBVBYCOKT-SSDOTTSWSA-N	159.229	1.095	0	50	ADAA	
CC(C)(C)c1cccc(N)n1	34070853	LQHCLLPVVSLNCZ-UHFFFAOYSA-N	150.225	1.961	0	50	ADAA	in-vitro
OC[C@@H]1CCc2ccccc2N1	34446857	QSDYZRIUFBMUGV-VIFPVBQESA-N	163.220	1.406	0	50	ADAA	
CNCc1cc(C2CC2)on1	35655538	MVFZPZKRCBMBJU-UHFFFAOYSA-N	152.197	1.271	0	50	ADAA	in-vitro
Cc1nc(N)cnc1Br	38540612	YNMLUNRXLAUIDA-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
c1nc(C2CCCC2)n[nH]1	41057819	ZINKSVIPXHPJIU-UHFFFAOYSA-N	137.186	1.462	0	50	ADAA	in-vitro
Cc1cc(O)cc2c1NC(=O)C2	42689691	NPJXFMJCXYRESP-UHFFFAOYSA-N	163.176	1.195	0	50	ADAA	in-vitro
FC(F)[C@H]1CCCNC1	71257518	SAEGBAIURUCXRY-YFKPBYRVSA-N	135.157	1.251	0	50	ADAA	
COC(=O)c1nccc(Cl)c1F	75772209	KEROPLWMUGCPSB-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
COC(=O)c1ccc(CO)c(F)c1	88189315	KEMYSTHNPDGPNS-UHFFFAOYSA-N	184.166	1.105	0	50	ADAA	
CC(C)OC(=O)[C@@H]1CCCC1=O	146758480	MGCQOLOAFQDUJK-SSDOTTSWSA-N	170.208	1.307	0	50	ADAA	
Cc1c(F)cc(CO)cc1F	168359562	VPZGPFNDJKYPCY-UHFFFAOYSA-N	158.147	1.766	0	50	ADAA	
CC1=C([Si](C)(C)C)[C@H]1CO	196209796	ZWGKEUBNJYCXGM-ZETCQYMHSA-N	156.301	1.802	0	50	ADAA	
O=C1c2ccccc2O[C@@H]2C[C@H]12	196809604	DQYKWUOLGDGKNU-IONNQARKSA-N	160.172	1.650	0	50	ADAA	
N[C@@H]1CNC[C@@H](C2CCCCC2)C1	757215649	WNLISJRBPFNPTK-QWRGUYRKSA-N	182.311	1.504	0	50	ADAA	
CCC(CC)[C@H](N)C1(O)CCC1	958527643	CJWAFAZZVMEPFF-VIFPVBQESA-N	171.284	1.665	0	50	ADAA	
N[C@@H](c1ccns1)C1(O)CCCC1	958527771	HWHOBCAFCKARBN-QMMMGPOBSA-N	198.291	1.448	0	50	ADAA	
N[C@H](C1CCCCC1)C1(O)CCC1	958528414	OHNMYYWLJRJARQ-SNVBAGLBSA-N	183.295	1.809	0	50	ADAA	
Cc1ccnc(-n2nc(O)cc2C)c1	1875300214	RJCUAELIUQLCAH-UHFFFAOYSA-N	189.218	1.590	0	50	ADAA	
CC(C)NC1=NC[C@H]2CC[C@H](C)CN12	2325801353	CVQBIYDZGOUSHQ-VHSXEESVSA-N	195.310	1.455	0	50	ADAA	
Cc1cccc(C)c1OCC(=O)O	120508	MLBCURLNKYKBEQ-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vivo
COc1cc(OC)cc(C(C)=O)c1	155371	YJKHOUIVWKQRSL-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	biogenic,in-vitro
NC(=O)N1CCc2ccccc21	254595	OFLWZAHKUJNRML-UHFFFAOYSA-N	162.192	1.128	0	50	ADAA	in-vitro
CC[n+]1ccc2c(O)cccc2c1	410125	KBDXAKIUXPGECS-UHFFFAOYSA-O	174.223	1.853	0	50	ADAA	
CNC(=O)c1cccc(C)c1	579311	WKSODUAHKWBHQZ-UHFFFAOYSA-N	149.193	1.355	0	50	ADAA	
CC[C@@H](C)[C@@H]1CCCN1	3732256	KCHJATHVAOQQQV-SFYZADRCSA-N	127.231	1.785	0	50	ADAA	in-vitro
O=C(O)c1cnc2[nH]ccc2c1	6643327	SINFYKZXNIJIEU-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
COc1ccc(N)c2c1OCCC2=O	12341797	XAZZOTVJTNXNJT-UHFFFAOYSA-N	193.202	1.243	0	50	ADAA	
CC(C)c1noc([C@@H]2CCCN2)n1	19089604	GSWFRCZSMPURBZ-ZETCQYMHSA-N	181.239	1.618	0	50	ADAA	in-vitro
Nc1cccc(CF)c1	34189767	XKGDSQJAWPPBHI-UHFFFAOYSA-N	125.146	1.738	0	50	ADAA	in-vitro
O=CNc1cc(F)ccc1F	39296204	FOMMCVBZFYSEFW-UHFFFAOYSA-N	157.119	1.533	0	50	ADAA	in-vitro
O=C(OCC(F)(F)F)C(F)F	64370223	KQKBNKLJGXLZLU-UHFFFAOYSA-N	178.056	1.357	0	50	ADAA	
Clc1ncc2c(n1)NCC2	82406493	GVCUTNLVLAXTBX-UHFFFAOYSA-N	155.588	1.098	0	50	ADAA	
CC/C=C1/CCNC1	86882264	ZSIXFAYVZOLAHC-CLTKARDFSA-N	111.188	1.316	0	50	ADAA	
COC(=O)C1(c2ccc(N)cc2)CC1	90513046	HHUXVTQTBMIHPK-UHFFFAOYSA-N	191.230	1.473	0	50	ADAA	in-vitro
C[S@](=N)(=O)c1ccccc1F	118563999	UZVOTLOTIZBCCI-NSHDSACASA-N	173.212	1.861	0	50	ADAA	in-vitro
Fc1ccc(-c2ccn[nH]2)nc1	143636950	ADBMBWBQQBJNNZ-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
COC(OC)c1ccc(F)c(C=O)c1	147531518	FOACLZSTLHQPNC-UHFFFAOYSA-N	198.193	1.930	0	50	ADAA	in-vitro
CSc1ncnn2cccc12	148154435	NZVMANGDZUBESL-UHFFFAOYSA-N	165.221	1.451	0	50	ADAA	in-vitro
COC(=O)C1C[C@H]2[C@H](C1)C2(F)F	167269958	UEJNIGHPMYGIDX-WDSKDSINSA-N	176.162	1.451	0	50	ADAA	
CCC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225243218	JOFUFNWAHKZRDO-XHNCKOQMSA-N	167.252	1.701	0	50	ADAA	
Nc1cc(C(F)(F)F)cnc1C=O	238617256	NTZSMYVBGVLNCG-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
N[C@@H]1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@@H]2[C@@H]5[C@H]41	238851206	FTKAWHDPAZJJSU-INWWLGQTSA-N	161.248	1.092	0	50	ADAA	
CC(C)C(=O)Nc1ccsn1	606250799	CHYAXWCQBHWBBR-UHFFFAOYSA-N	170.237	1.738	0	50	ADAA	
Cn1ccnc1-c1csc(C=O)c1	616570878	AHQYDDOXGYEAIC-UHFFFAOYSA-N	192.243	1.961	0	50	ADAA	
CC12CCC(C(=O)O)(CC1)CO2	685944356	MYLAKWNKOPJCKL-UHFFFAOYSA-N	170.208	1.420	0	50	ADAA	
c1ccc(C2[N@@]3CCC[N@]23)cc1	1857524729	RDVKGBAGAJEUAP-VXGBXAGGSA-N	160.220	1.622	0	50	ADAA	
CN(C)C[C@H](CC(=O)O)C(F)(F)F	1857782060	KDSQORLWJWYNSS-YFKPBYRVSA-N	199.172	1.201	0	50	ADAA	
NC(=S)Nc1c(F)cccc1F	98989	AWPKXPUZILRUDJ-UHFFFAOYSA-N	188.202	1.620	0	50	ADAA	
O=c1ccccn1Cc1ccccc1	174831	MYZVUSAIFXIGNC-UHFFFAOYSA-N	185.226	1.897	0	50	ADAA	in-vitro
O=C(O)CS[C@@H]1CCCC[C@@H]1O	184628	JOIRHGBJDWSWNM-NKWVEPMBSA-N	190.264	1.108	0	50	ADAA	
COc1ccc(O)c(NC(C)=O)c1	332394	MUPYDVUZRWNTEF-UHFFFAOYSA-N	181.191	1.359	0	50	ADAA	
Cc1ccc(C2(O)CCNCC2)cc1	1730663	MEFDFYOJQUOHCR-UHFFFAOYSA-N	191.274	1.566	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)no1	2035315	IDKGQUZZCFRJHC-UHFFFAOYSA-N	147.517	1.026	0	50	ADAA	in-vitro
c1ccc2c(c1)COC21CCNCC1	2391730	BYOIMOJOKVUNTP-UHFFFAOYSA-N	189.258	1.796	0	50	ADAA	in-vitro
COc1ccc(C)cc1C(=O)O	2507915	QEFQGRZFYWPDSU-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
COC(=O)Oc1ccccc1	2526463	XTBFPVLHGVYOQH-UHFFFAOYSA-N	152.149	1.832	0	50	ADAA	
COc1c(F)ccc(C(=O)O)c1F	2579307	KWLIGHXPUYUTBH-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
Oc1nc(F)c(F)cc1F	2599115	PWBGZZXJAMGVGQ-UHFFFAOYSA-N	149.071	1.205	0	50	ADAA	in-vitro
CNCc1nc2c(s1)CCCC2	3710592	CBIDDNFHMBPUTJ-UHFFFAOYSA-N	182.292	1.741	0	50	ADAA	in-vitro
O=C1C[C@H]2CC[C@@H](C1)C2	5134531	HIMMOVPGAJKVOS-KNVOCYPGSA-N	124.183	1.766	0	50	ADAA	
O=C(O)c1csc(-n2cccc2)n1	6750915	GQBLTVLHOARDLG-UHFFFAOYSA-N	194.215	1.632	0	50	ADAA	
CC(C)(C)c1c[nH]c(=O)[nH]1	8699939	GGHBCYJQKCJGOD-UHFFFAOYSA-N	140.186	1.001	0	50	ADAA	in-vitro
N[C@@H](CCO)c1ccc(F)cc1	12649853	CCJPLYPJQZYBLI-VIFPVBQESA-N	169.199	1.208	0	50	ADAA	in-vitro
Cc1cc(NC(=O)[C@H]2C[C@H]2C)no1	13744242	XJIHKKYCIKYASW-VDTYLAMSSA-N	180.207	1.578	0	50	ADAA	
CC(C)c1ncc(C(=O)O)cn1	14608600	UDIFLHTYAHFUAJ-UHFFFAOYSA-N	166.180	1.298	0	50	ADAA	in-vitro
OCc1cncn1C1CCCC1	15635630	XCKCWPPYXOHBLG-UHFFFAOYSA-N	166.224	1.491	0	50	ADAA	in-vitro
Cc1ccccc1[C@@H](C(=O)O)N(C)C	16745759	OKWSBWZEAAPYOZ-JTQLQIEISA-N	193.246	1.682	0	50	ADAA	
CN(C)[C@H](CN)c1ccccc1Cl	19581467	JXJCCQYPULQIKT-SNVBAGLBSA-N	198.697	1.901	0	50	ADAA	in-vitro
Nc1cc(-c2ccncc2)ccn1	20357567	CJNIYDONPNBZEZ-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
Nc1cc(C=O)ccc1F	21981687	HKMDGMKHHDLUMH-UHFFFAOYSA-N	139.129	1.220	0	50	ADAA	
C[C@@H](O)c1cccc(C(=O)O)c1	21994820	YKTWYBWPBDPIQI-ZCFIWIBFSA-N	166.176	1.438	0	50	ADAA	in-vitro
CC(C)C(=O)c1ccc(O)cc1O	34766044	XMZKXYBXQCAUHQ-UHFFFAOYSA-N	180.203	1.937	0	50	ADAA	
C[C@@H]1CCC[C@@H](C)N1CCO	35649812	NJBXJPLWOZJAJJ-RKDXNWHRSA-N	157.257	1.242	0	50	ADAA	
CCOC(=O)[C@H](C)NCC(F)(F)F	37973899	MXNVNEORTGAZJS-YFKPBYRVSA-N	199.172	1.090	0	50	ADAA	
C1CCN(C[C@@H]2CCCN2)CC1	38202337	MYIDBVVEYLMRSS-JTQLQIEISA-N	168.284	1.224	0	50	ADAA	in-vitro
CC(C)[C@@H]1CC[C@](C)(CO)C1=O	43762257	LXLZQRQEWWWJCC-WCBMZHEXSA-N	170.252	1.620	0	50	ADAA	
Nc1cc(O)ccc1Br	49588135	JJNOHJJIVAVDLP-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
Nc1ccc(OC(F)(F)F)cn1	85210591	HCYQWUCBICRJGO-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	in-vitro
NC(=O)/C=C\c1cccc(F)c1	90585281	DKGHNLLBYRFJRC-PLNGDYQASA-N	165.167	1.324	0	50	ADAA	
COC(=O)[C@]1(C)CC[C@H](O)CC1	143733113	BAGVQRARNBDKOA-XWEPSHTISA-N	172.224	1.101	0	50	ADAA	
Nc1ccc(=O)n(-c2ccccc2)c1	145321427	PQJKPKWDPZMLJY-UHFFFAOYSA-N	186.214	1.420	0	50	ADAA	
O=C(O)C1CC(CF)C1	146547337	CXSJFWUBXJRTNT-UHFFFAOYSA-N	132.134	1.067	0	50	ADAA	
O=Cc1ncc(F)cc1OC(F)F	263624913	VCUOOWDVZABYQS-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
N[C@@H]1CC[C@@H](C2CCCCC2)NC1	757208844	DZODFLCTGDHQGY-MNOVXSKESA-N	182.311	1.646	0	50	ADAA	
CCC[C@@H](C)C(=O)O	388070	OVBFMEVBMNZIBR-RXMQYKEDSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
Cc1cccc2nccnc12	409219	CQLOYHZZZCWHSG-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	endogenous,in-man
COC(=O)c1cc(C)nc(Cl)n1	2163297	ZNPORLVPCMFKOR-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	in-vitro
COc1ccc(O)cc1O	2558109	GPJJASIJVRXZFI-UHFFFAOYSA-N	140.138	1.106	0	50	ADAA	in-vitro
CCCC[C@H](N)CCC(=O)O	2896156	BHHSNENRHJXQQX-ZETCQYMHSA-N	159.229	1.369	0	50	ADAA	
COC(=O)Nc1ccc(C(=O)O)cc1	3195664	JSUHHMXMSAXTMY-UHFFFAOYSA-N	195.174	1.563	0	50	ADAA	in-vitro
CC[C@H](C(N)=O)c1ccccc1	3875621	UNFGQCCHVMMMRF-VIFPVBQESA-N	163.220	1.666	0	50	ADAA	in-vitro
OC[C@@H]1CC(F)(F)C1(F)F	3886878	DIXNZPIYNXRZEQ-VKHMYHEASA-N	158.094	1.269	0	50	ADAA	
O=Cc1ccncc1F	4208893	KLKQXQXSZCNWLZ-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
CC(C)N1CCC[C@@H](CN)C1	4503362	FGNRRDAUWGLVRV-VIFPVBQESA-N	156.273	1.066	0	50	ADAA	in-vitro
Cc1cc(C)n(C[C@@H](C)CN)n1	4992788	GWBNJWRTQWHBAR-ZETCQYMHSA-N	167.256	1.095	0	50	ADAA	in-vitro
C[C@H]1SCCC1=O	5227198	YMZZPMVKABUEBL-SCSAIBSYSA-N	116.185	1.081	0	50	ADAA	endogenous,in-man
Cc1csc([C@@H](C)CN)n1	11883512	VFPDFRBRTYGSRB-YFKPBYRVSA-N	156.254	1.514	0	50	ADAA	in-vitro
O=C1CS[C@H]2CCCC[C@H]2O1	12343541	UBVZSANIIDEPCE-RQJHMYQMSA-N	172.249	1.588	0	50	ADAA	
Cn1nc(-c2cccs2)cc1CO	12370342	CHKYTDUITSTBNJ-UHFFFAOYSA-N	194.259	1.641	0	50	ADAA	in-vitro
O=C1COc2ccc(F)cc21	16083115	AOFLDWWKVCKMDV-UHFFFAOYSA-N	152.124	1.401	0	50	ADAA	in-vitro
Cc1cc2c(cc1N)OCO2	16284329	PFLGEPXBHVTBNJ-UHFFFAOYSA-N	151.165	1.306	0	50	ADAA	in-vitro
Cc1ccnc(=S)[nH]1	18099313	BVPHXTUEZOQIBS-UHFFFAOYSA-N	126.184	1.448	0	50	ADAA	in-vitro
c1cncc(CO[C@@H]2CCCNC2)c1	19089243	NGYNSMZIHJNHSS-LLVKDONJSA-N	192.262	1.350	0	50	ADAA	in-vitro
CC(C)/C=C/[N+](=O)[O-]	21304287	ARGNGGCUTGQKIA-ONEGZZNKSA-N	115.132	1.433	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	22007343	OITFEJDUSSGRIH-CIUDSAMLSA-N	183.251	1.080	0	50	ADAA	in-vitro
CC(C)=CCN1CCN(C)CC1	22586939	FKQIKTWPJKMUNX-UHFFFAOYSA-N	168.284	1.200	0	50	ADAA	
CC(C)Cc1cc(CO)on1	34928914	PFZOTJPIMHFDHO-UHFFFAOYSA-N	155.197	1.365	0	50	ADAA	in-vitro
CC[C@@H](O)C1CC1	37465548	ZVTCOQDWIJYYSQ-ZCFIWIBFSA-N	100.161	1.167	0	50	ADAA	in-vitro
Nc1cc(N2CCCCC2)ncn1	39233307	REWATXPICITDGX-UHFFFAOYSA-N	178.239	1.049	0	50	ADAA	
Cc1cc2ncc(C(=O)O)cc2[nH]1	44712944	TXBZMNCJUSNWPK-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
Nc1cccc2cc(O)cnc12	90193149	GLVURCUKRZAGQN-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	in-vitro
Cc1cc(F)ncc1C=O	90413074	XVKUVAHRWAIJLL-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	in-vitro
CN1C(=O)CCCc2ccc(N)cc21	95707323	CZZLXRRTQNBYEE-UHFFFAOYSA-N	190.246	1.568	0	50	ADAA	
Cc1cc(C=O)cc(C(=O)O)c1	95764046	SFULMLBWHKPCAF-UHFFFAOYSA-N	164.160	1.506	0	50	ADAA	in-vitro
CC1(C)CNc2ncccc21	96028835	RKOPPQLAXXNYAH-UHFFFAOYSA-N	148.209	1.785	0	50	ADAA	
CC1(C)C[C@@H](O)c2c(O)cccc2O1	168193436	CRULODLPSXBZGL-MRVPVSSYSA-N	194.230	1.987	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCC[C@@H](OC(F)F)C1	219828756	SEIPGZGIMNJHJU-NTSWFWBYSA-N	194.177	1.869	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H](c2ccccc2)O1	238855238	QWXMVYUZNXKAKD-ZJUUUORDSA-N	192.214	1.991	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@]1(C)C(C)C	307487413	CPAIBPJCQLQKII-PSASIEDQSA-N	167.252	1.723	0	50	ADAA	
C1CC[C@]23CNC[C@]2(C1)COC3	521399436	NZKRFMXTCLEYGE-NXEZZACHSA-N	167.252	1.167	0	50	ADAA	
CC(C)(C)C(=O)c1ncc(CO)s1	757125771	UCCFIQKVPJYXHG-UHFFFAOYSA-N	199.275	1.864	0	50	ADAA	
CC[C@@H](C)NC(=O)[C@H](C)n1cccc1	888104660	INFPIIHBTMXQRP-ZJUUUORDSA-N	194.278	1.964	0	50	ADAA	
CC[C@H](N)C1(O)CC(C)(C)C1	958528420	ROBGDXDIUWVGKQ-ZETCQYMHSA-N	157.257	1.275	0	50	ADAA	
C[C@@H]1CNC(C)(C)[C@@H](C(F)(F)F)O1	958720298	GXBNOKHBTCGDRO-RITPCOANSA-N	197.200	1.704	0	50	ADAA	
C[C@H]1OC2(C)CC1(C(=O)O)C2	1554770709	IWDRGBQGRGTFEV-LDXLETFUSA-N	156.181	1.029	0	50	ADAA	
NCC1CC(=C2CCC2)C1	1857778157	HXLSVIFVAMYUJE-UHFFFAOYSA-N	137.226	1.836	0	50	ADAA	
CNC(=O)N(O)c1ccccc1	281711	HLXRWUNSSVKCJL-UHFFFAOYSA-N	166.180	1.222	0	50	ADAA	
O=Cc1cccn1-c1ccc(O)cc1	780209	NROKDIKTPVGYEO-UHFFFAOYSA-N	187.198	1.995	0	50	ADAA	
CC(C)(C)/C=C/C(=O)O	1747120	RPVPMVHPERYZNF-SNAWJCMRSA-N	128.171	1.673	0	50	ADAA	in-vitro
Cc1ccc2c(c1)C(=O)C(=O)N2	2034456	VAJCSPZKMVQIAP-UHFFFAOYSA-N	161.160	1.130	0	50	ADAA	biogenic,in-vitro
C/C=C/CC(=O)O	2037375	UIUWNILCHFBLEQ-NSCUHMNNSA-N	100.117	1.037	0	50	ADAA	in-vitro
O[C@H](c1ccccc1)c1ncco1	2563937	WINHVVCCDHHBNG-SECBINFHSA-N	175.187	1.756	0	50	ADAA	
Cc1cc(C)nc(C[C@H]2CCCN2)c1	3732476	GRLQGKAFBWWTIO-LLVKDONJSA-N	190.290	1.993	0	50	ADAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)O	4204323	WIVLMXDHGGRLMP-ZCFIWIBFSA-N	184.166	1.678	0	50	ADAA	in-vitro
O=C(O)Cc1cc2ccccc2[nH]1	5518118	QOPBEBWGSGFROG-UHFFFAOYSA-N	175.187	1.795	0	50	ADAA	in-vivo,metabolite
CC[C@@H]1N=C(OC)[C@H]1CC	6371516	GQGOECFIOZRSRU-BQBZGAKWSA-N	141.214	1.850	0	50	ADAA	
O=Cc1ncc(Br)s1	15022153	DYDCPFNVIPHVKC-UHFFFAOYSA-N	192.037	1.718	0	50	ADAA	in-vitro
CCC1(CC)C[C@@H]1CN	15635391	ZNEANLRFEOLEAL-SSDOTTSWSA-N	127.231	1.771	0	50	ADAA	in-vitro
Oc1ccccc1-c1nnc(S)[nH]1	16957372	CCAJTTYNVNCKDV-UHFFFAOYSA-N	193.231	1.466	0	50	ADAA	
S=c1[nH]c2ccncc2[nH]1	19878153	SCARFFIFMQUARC-UHFFFAOYSA-N	151.194	1.620	0	50	ADAA	in-vitro
NCc1csc(-c2ncccn2)n1	29866045	MUSXSXZMNZRQOG-UHFFFAOYSA-N	192.247	1.059	0	50	ADAA	in-vitro
NCc1ccc(Br)nc1	30677724	AMCICDDTKARWJB-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
Nc1ccc2c(=O)[nH]ccc2c1	66349229	IZATWLMRJBAQAH-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
Fc1ccc([C@H]2CNCCN2)c(F)c1	71507686	ARFSPDSLFPKSOM-SNVBAGLBSA-N	198.216	1.199	0	50	ADAA	
Cc1c(C(=O)O)ccn1C	72109530	ZQJODLRWWIIHDM-UHFFFAOYSA-N	139.154	1.032	0	50	ADAA	in-vitro
COC(=O)CC(=O)CC(C)(C)C	75085592	KUCCHLQUZZYJIM-UHFFFAOYSA-N	172.224	1.555	0	50	ADAA	
CC1(C)CCc2cn[nH]c2C1	95835667	XQGNCGWYJNMRTK-UHFFFAOYSA-N	150.225	1.925	0	50	ADAA	in-vitro
CSc1ccccc1CN(C)N	96027580	NCDWBGVUXCJAJX-UHFFFAOYSA-N	182.292	1.714	0	50	ADAA	
CC(C)[C@H]1OC(=O)CC[C@H]1C	196207781	RORYOGLYWSZODQ-VXNVDRBHSA-N	156.225	1.984	0	50	ADAA	
Clc1noc2cccnc12	211951936	OMSMGNNJBMXDRU-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	
CNC(=O)[C@H](N)CCC1CCCCC1	221289871	JSTGCBMHBSGFKS-SNVBAGLBSA-N	198.310	1.420	0	50	ADAA	
Nc1cccnc1Oc1ccncc1	263625074	WMMAYQUGWNYTNE-UHFFFAOYSA-N	187.202	1.851	0	50	ADAA	
C=CC(=O)N1CC(C)(C)[C@H]2COC[C@H]21	307374323	XOQHSAFCASWFBO-DTWKUNHWSA-N	195.262	1.056	0	50	ADAA	
CCc1ccc(O[C@H]2CCNC2)nc1	536952024	BDMAMCNZOXAJEJ-JTQLQIEISA-N	192.262	1.385	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCC2)cc1O	958686932	FVWCUPRQFIAIRN-UHFFFAOYSA-N	177.203	1.415	0	50	ADAA	
NC[C@H]1CC2(CO1)CC(F)(F)C2	1857782260	ZFLHHQJBKICSIL-ZCFIWIBFSA-N	177.194	1.150	0	50	ADAA	
C1=CC2(CNC2)Oc2ccccc21	1857783977	YLZNNRHIRWJPEB-UHFFFAOYSA-N	173.215	1.434	0	50	ADAA	
COc1cccc2onc(N)c12	161909	YFNIGSJHKGKXEQ-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	in-vitro
O=C1C[C@H](c2ccc(Cl)cc2)CN1	997169	OVRPDYOZYMCTAK-QMMMGPOBSA-N	195.649	1.944	0	50	ADAA	
CCCNC(=O)c1ccccc1	1571079	DYZWXBMTHNHXML-UHFFFAOYSA-N	163.220	1.826	0	50	ADAA	in-vitro
NCCc1ccc(F)cc1F	2380365	OGCUAECIKFVXQG-UHFFFAOYSA-N	157.163	1.466	0	50	ADAA	in-vitro
FC(F)(F)c1n[nH]c(S)n1	4716371	GNXURBGECTYCRJ-UHFFFAOYSA-N	169.131	1.112	0	50	ADAA	in-vitro
CCSC[S@@](=O)CC	4794068	NWBCRWCKZUXDNV-MRVPVSSYSA-N	152.284	1.466	0	50	ADAA	
O=C1C[C@@H]2C[C@@H]3CC(=O)[C@@H]4[C@@H]1[C@@H]2[C@@H]43	5282969	IFDAAQVTZNVJIS-AEYBGODSSA-N	176.215	1.047	0	50	ADAA	
CC[C@@H](CO)c1ccccn1	8701025	AXLOFQROGJDUQE-QMMMGPOBSA-N	151.209	1.568	0	50	ADAA	
CCOC(=O)c1ccc(Cl)nn1	12016252	GVSVPKDEHFOXSW-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
Cc1cc2c(cc1CN)OCCO2	12446794	QAILQHJDHDCILG-UHFFFAOYSA-N	179.219	1.225	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1CCNC1	12955161	HCWXUWGQMOEJJJ-SCSAIBSYSA-N	139.120	1.158	0	50	ADAA	in-vitro
CN1CCCc2ccc(N)cc21	14000357	OMGAOBAAEGMMTF-UHFFFAOYSA-N	162.236	1.651	0	50	ADAA	in-vitro
Clc1ccncn1	20358090	DBPKMSBWOKAKLA-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	biogenic,in-vitro
c1ccc(-c2cnc3n2CCNC3)cc1	21300698	LBNUCZQUHKEDBA-UHFFFAOYSA-N	199.257	1.653	0	50	ADAA	in-vitro
Cc1c(N)cccc1-c1nncn1C	23128312	IHCXIVACFCZCNL-UHFFFAOYSA-N	188.234	1.373	0	50	ADAA	in-vitro
COC(=O)c1ccncc1Cl	26898755	UWSWHAPVUHNFKD-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
Cc1ccc2ncc(CO)n2c1	31933381	ZPJTYHBNEDSUHQ-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(O)c1F	34781181	AYDXPNZXVSSJRD-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
COC(=O)c1cccc(C(=O)O)c1F	35050606	GHBSBSSHCNIRTB-UHFFFAOYSA-N	198.149	1.311	0	50	ADAA	in-vitro
Cn1c(=O)ccc2cc(O)ccc21	39296039	NOIQPNXLNANOPX-UHFFFAOYSA-N	175.187	1.244	0	50	ADAA	
CCCCOc1cc(N)ccn1	43569597	VBIWIHJKYQITCD-UHFFFAOYSA-N	166.224	1.843	0	50	ADAA	
COC(=O)CC[C@@H]1CC[C@@H](C)[C@H]1O	44143795	HJDFERCGOCSYFZ-KHQFGBGNSA-N	186.251	1.347	0	50	ADAA	
CC(=O)O[C@@H]1CC2CC(CC1=O)C2	45027941	GQNCRRCAFKDHAS-SFVIPPHHSA-N	182.219	1.307	0	50	ADAA	
OCc1nc(C(F)(F)F)cs1	61802216	VIGAFTQUOHZWIC-UHFFFAOYSA-N	183.154	1.654	0	50	ADAA	in-vitro
O=C(O)c1ncccc1C(F)F	95097670	YSKFTQKVLHFVKA-UHFFFAOYSA-N	173.118	1.717	0	50	ADAA	
COc1nc2nc(C)cc(Cl)n2n1	129695798	HFLOAXOKOQAZFQ-UHFFFAOYSA-N	198.613	1.095	0	50	ADAA	
C[C@H](CO)CC(F)F	166591372	NMYLISNJHOJHAB-BYPYZUCNSA-N	124.130	1.270	0	50	ADAA	
CC(C)(C)OC(=O)Nc1ccncn1	169725181	HQDFCVJKBQIQFG-UHFFFAOYSA-N	195.222	1.824	0	50	ADAA	
Cn1cc2c(C(=O)O)cc(F)cc2n1	257878201	UYSQNJGVHXLUGF-UHFFFAOYSA-N	194.165	1.411	0	50	ADAA	
COC(=O)[C@H]1CC2(CCCC2)CCN1	261303737	SGUKCNDDXTYSNR-SECBINFHSA-N	197.278	1.472	0	50	ADAA	
COC(=O)C[C@@H]1CC[C@@H](C)C1	306764927	VRWLMHRDOAHZKK-HTQZYQBOSA-N	156.225	1.986	0	50	ADAA	
NC[C@]1(C(=O)O)CC2CCC1CC2	669383646	WMMJBRAJSIKUPF-SFVIPPHHSA-N	183.251	1.226	0	50	ADAA	
CCOC(=O)c1noc(C)c1C(C)=O	166095	KABXFHWGNZLDTD-UHFFFAOYSA-N	197.190	1.362	0	50	ADAA	in-vitro
O=C1CCCN1C(=O)c1ccccc1	347845	VYXRTZYURDKMLT-UHFFFAOYSA-N	189.214	1.449	0	50	ADAA	
CO[C@H]1CCC[C@H](C(=O)O)C1	389558	KAWNRNMMEKTYGM-BQBZGAKWSA-N	158.197	1.276	0	50	ADAA	in-vitro
COc1ccc(N)cc1F	389573	LJWAPDSCYTZUJU-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
CCN(CC)C(=O)c1cccc(N)c1	394110	PECCRTHITMTOJM-UHFFFAOYSA-N	192.262	1.751	0	50	ADAA	
Cc1ccn2cc(C(=O)O)nc2c1	780192	GWOWWQVYWZHBRI-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
NCCC1CCCCC1	895706	HFACYWDPMNWMIW-UHFFFAOYSA-N	127.231	1.916	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)OC)cc1	1586629	RNHXTCZZACTEMK-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	in-vitro
CC(C)=CCN1CCC(=O)CC1	2028362	BCKOYTANVDZEIF-UHFFFAOYSA-N	167.252	1.618	0	50	ADAA	
C[C@H]1CCC[C@H](N)C1	2242651	JYDYHSHPBDZRPU-BQBZGAKWSA-N	113.204	1.524	0	50	ADAA	in-vitro
CC1=C[C@H](C)[C@@H](C(=O)O)[C@@H](C(=O)O)C1	4010785	ZSVDBGWHEBFPNB-BIIVOSGPSA-N	198.218	1.374	0	50	ADAA	
COc1ccc([C@H]2CNCCO2)cc1	11803025	PLULTGXHWIAVIR-LLVKDONJSA-N	193.246	1.356	0	50	ADAA	in-vitro
Cc1cc(O)nc(-n2cccc2)n1	12404530	YLEPHDVXBJNASE-UHFFFAOYSA-N	175.191	1.281	0	50	ADAA	in-vitro
N[C@@H](CO)c1cccc2ccccc12	12404591	GIJHQOMBLOZMEG-LBPRGKRZSA-N	187.242	1.832	0	50	ADAA	in-vitro
CC(C)C(=O)Nc1ccc(CN)cc1	12481056	AFYFHAHVKBQZOZ-UHFFFAOYSA-N	192.262	1.740	0	50	ADAA	in-vitro
CN[C@H]1CCOC(C)(C)C1	13654825	RQZSZVXPVMGSAB-ZETCQYMHSA-N	143.230	1.163	0	50	ADAA	in-vitro
O=C(O)c1csc(Cl)n1	15022156	UVYJJJQMZPCYKY-UHFFFAOYSA-N	163.585	1.495	0	50	ADAA	in-vitro
NCc1noc(C2CCCCC2)n1	15417227	POFAHYUTBXLOBQ-UHFFFAOYSA-N	181.239	1.576	0	50	ADAA	
CCNC(=O)c1cc(Cl)ccc1N	20155181	FQXFGPMXGLYPLG-UHFFFAOYSA-N	198.653	1.672	0	50	ADAA	in-vitro
CC(=O)CCNCc1ccccc1	21987403	JVAYPVAFQYMYKM-UHFFFAOYSA-N	177.247	1.755	0	50	ADAA	in-vitro
CC1=C[C@H](C(=O)O)SC1	22015614	KYPGUIGDBIUVIM-RXMQYKEDSA-N	144.195	1.133	0	50	ADAA	
COc1ccc2c(c1C=O)CCO2	34179732	CIJTYVNAGPHTGD-UHFFFAOYSA-N	178.187	1.443	0	50	ADAA	
COC(C)(OC)C(C)(OC)OC	34534146	COEBCOIFCLAOFZ-UHFFFAOYSA-N	178.228	1.004	0	50	ADAA	in-vitro
OCc1cc(-c2cccc(F)c2)no1	38540384	GNYHKYFJIXIGKN-UHFFFAOYSA-N	193.177	1.973	0	50	ADAA	in-vitro
COc1c(O)cc(F)cc1F	39088850	UWWOZCXHOFTWGM-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
CON(C)C(=O)[C@H]1C[C@@H]1C(F)(F)F	72267131	ULYLGHYOCDXXMC-WHFBIAKZSA-N	197.156	1.205	0	50	ADAA	
O[C@H](c1ccncc1)C(F)F	83119840	OSOBVVANSKWZSS-ZCFIWIBFSA-N	159.135	1.380	0	50	ADAA	
C[S@@](=N)(=O)c1ccc(F)cc1	88463170	MVTOEAWASXYEKY-LLVKDONJSA-N	173.212	1.861	0	50	ADAA	in-vitro
COC(=O)c1nc(C)n2ccccc12	102910659	WPBUFLHWALUPQI-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
COC(=O)c1cc(C=O)c(C)o1	141466107	LJIHJAZSANRVHB-UHFFFAOYSA-N	168.148	1.187	0	50	ADAA	
Fc1cnnc(Cl)c1	167284190	LAGGRFPZMNLGKI-UHFFFAOYSA-N	132.525	1.269	0	50	ADAA	
NC(=O)C1(Cc2ccccc2F)CC1	203808118	ZOSUYARTXGEWJJ-UHFFFAOYSA-N	193.221	1.634	0	50	ADAA	
Cc1cc(C(=O)O)c2nccn2c1	238476850	LJWXRPLMLUTZOQ-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
Cc1n[nH]cc1-c1cccnc1F	725271473	GBVBJWNZBXAHPH-UHFFFAOYSA-N	177.182	1.919	0	50	ADAA	
C=CC(=O)N1CC(C2CCOCC2)C1	863970206	FKYGKAOXEIXAKK-UHFFFAOYSA-N	195.262	1.057	0	50	ADAA	
c1cnc2c(c1)NCC21CCC1	1775955682	SXJZIASPWBPRAX-UHFFFAOYSA-N	160.220	1.929	0	50	ADAA	
COCn1nnc2ccccc21	162724	QEIXBXXKTUNWDK-UHFFFAOYSA-N	163.180	1.035	0	50	ADAA	in-vitro
Cc1cnc(C)c(Cl)n1	404322	NNBALVIZMGWZHS-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
c1ccc(C[C@@H]2CCNC2)cc1	2386726	HFBLCYZEOGXHDP-NSHDSACASA-N	161.248	1.839	0	50	ADAA	in-vitro
COc1ccc(O)c2c1CCC2	2525558	MUYRQNYFMUEYKP-UHFFFAOYSA-N	164.204	1.890	0	50	ADAA	in-vitro
Cn1ccc(C(C)(C)C)n1	5355762	LWFMELWSMBFNST-UHFFFAOYSA-N	138.214	1.718	0	50	ADAA	in-vitro
C/C=C/C(=O)O[C@@H](C)CC	5924972	KAKJZWSUVDRWQU-KNIZRNDPSA-N	142.198	1.904	0	50	ADAA	
COCCC[C@@H]1CCCCN1	8378603	YECWYDXDKXESES-VIFPVBQESA-N	157.257	1.555	0	50	ADAA	in-vitro
Cc1ccc(N2CC[C@@H](CN)C2)cc1	11891496	CNANGROEDVCAFZ-NSHDSACASA-N	190.290	1.780	0	50	ADAA	in-vitro
O=C(O)/C=C\C(=O)NC1CCCCC1	12477826	DEWAGGNAHQGYBD-SREVYHEPSA-N	197.234	1.076	0	50	ADAA	in-vitro
Cc1nc(N)[nH]c1Cc1ccccc1	13833534	DDAMTLXHGRFRDT-UHFFFAOYSA-N	187.246	1.891	0	50	ADAA	
CC(=O)Nc1cc(Cl)ccn1	14983329	WIPAEYIAUBBKRC-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	in-vitro
COC(=O)c1coc(Cl)n1	15021587	GMAOHBOUJBPEKY-UHFFFAOYSA-N	161.544	1.115	0	50	ADAA	in-vitro
Nn1c(S)nnc1-c1cccs1	17957826	KLQXTJFVYRRYOC-UHFFFAOYSA-N	198.276	1.009	0	50	ADAA	in-vitro
CCc1n[nH]c(-c2cccc(N)c2)n1	19089380	MUFNAVRWOQKDFG-UHFFFAOYSA-N	188.234	1.616	0	50	ADAA	in-vitro
O=C(NCCCCO)c1ccccc1	19782799	BXWSEVKWUMTFDZ-UHFFFAOYSA-N	193.246	1.189	0	50	ADAA	
CCCOC(OCCC)N(C)C	20254915	NSLGQFIDCADTAS-UHFFFAOYSA-N	175.272	1.685	0	50	ADAA	in-vitro
Nc1ccc2c(c1)[C@@H](O)CCC2	34751432	NUDRGEJVHRQBJZ-JTQLQIEISA-N	163.220	1.639	0	50	ADAA	in-vitro
O=C1COc2cc(F)ccc21	36533741	HMVCMGNATCYFFY-UHFFFAOYSA-N	152.124	1.401	0	50	ADAA	
CC(F)(F)c1cnccn1	38528623	OXKFWGSACYGCSY-UHFFFAOYSA-N	144.124	1.588	0	50	ADAA	in-vitro
O=C1CCCN1c1ccccc1F	41200700	OJZJLVBLNLUDKS-UHFFFAOYSA-N	179.194	1.953	0	50	ADAA	
OCCCc1cccc2c1OCCC2	43198883	RHOPFOXKFTTWFR-UHFFFAOYSA-N	192.258	1.937	0	50	ADAA	
Cc1[nH]nc(C=O)c1Cl	49584989	CWDZFQGMGASNOB-UHFFFAOYSA-N	144.561	1.184	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CCC(=O)N2	70187357	COASPZBJWCIUAT-UHFFFAOYSA-N	175.187	1.384	0	50	ADAA	
CCOc1ccc2nc(N)oc2c1	97757395	LAYYUBFRHUZDKA-UHFFFAOYSA-N	178.191	1.809	0	50	ADAA	
O=C1N[C@H]2C=C[C@H]3C=C[C@@H]1[C@H]2C=C3	104278823	CNKFNLUAIMJVQJ-KYXWUPHJSA-N	173.215	1.029	0	50	ADAA	
Nc1nc(F)c(Cl)cc1F	141120963	ZJBWTBQUJBHTHS-UHFFFAOYSA-N	164.542	1.595	0	50	ADAA	
NC(=O)c1cnc2sccc2c1	148478873	KVOXCIRHGHAVNM-UHFFFAOYSA-N	178.216	1.395	0	50	ADAA	
OC[C@]12CCCC[C@@H]1NCCC2	215128287	BKGCNMBKYIKJML-VHSXEESVSA-N	169.268	1.291	0	50	ADAA	
CC(C)n1cnc(Br)n1	238855157	QQNOHJDCGBAVNJ-UHFFFAOYSA-N	190.044	1.622	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O)[C@H]2C(=O)O	242495786	GQGMGCVFWBFOAZ-UGYAYLCHSA-N	198.262	1.504	0	50	ADAA	biogenic
c1nocc1CCSc1cnn[nH]1	629160381	QEXGEXWDKRPFTK-UHFFFAOYSA-N	196.235	1.128	0	50	ADAA	
CCCSCc1nc(CO)no1	888098972	ZDSORSZWNKYEEJ-UHFFFAOYSA-N	188.252	1.205	0	50	ADAA	
C=CC(=O)N1Cc2cccn2[C@@H](C)C1	1776004299	JBAXOYMRQCBOSE-VIFPVBQESA-N	190.246	1.577	0	50	ADAA	
Fc1ccc(C2[N@]3CCC[N@@]23)cc1	1857525074	VAJNOCXPXNUTBB-STQMWFEESA-N	178.210	1.761	0	50	ADAA	
Cc1ccc(N)c(C(=O)O)c1	152954	NBUUUJWWOARGNW-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro,metabolite
Cc1c(C(=O)O)oc2c1[C@@H](O)CCC2	531631	OTWYAVWSDOKNFY-LURJTMIESA-N	196.202	1.656	0	50	ADAA	
CCN(CC)CCC[C@H](C)N	1641029	CAPCBAYULRXQAN-VIFPVBQESA-N	158.289	1.456	0	50	ADAA	
CCCOC(=O)OCCC	1655732	VUPKGFBOKBGHFZ-UHFFFAOYSA-N	146.186	1.960	0	50	ADAA	
NC1Cc2ccccc2C1	1680937	LMHHFZAXSANGGM-UHFFFAOYSA-N	133.194	1.113	0	50	ADAA	in-vitro
O=Cc1ccccc1C=O	1729594	ZWLUXSQADUDCSB-UHFFFAOYSA-N	134.134	1.312	0	50	ADAA	in-man
CCCCNC(=O)c1ccccc1N	2022238	MXZDMUOYQBHOCH-UHFFFAOYSA-N	192.262	1.799	0	50	ADAA	in-vitro
C[C@H]1CCCS1	2039244	AJPGNQYBSTXCJE-YFKPBYRVSA-N	102.202	1.902	0	50	ADAA	in-vitro
Cc1cc(C)cc(N2CCNCC2)c1	2384276	RBSSPJDOINFUCR-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	in-vitro
CCOc1ccc(CN)cc1OCC	2558383	KLDARETZOURFAY-UHFFFAOYSA-N	195.262	1.943	0	50	ADAA	in-vitro
Nc1cccc(OC(F)F)c1	2560125	RSOFZRXRIPVBBM-UHFFFAOYSA-N	159.135	1.870	0	50	ADAA	in-vitro
Nc1cc(Cl)cc(Cl)n1	13349863	AGJMDETXSYICGZ-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	biogenic,in-vitro
Fc1cccc2nccn12	14982821	RGGYXWXQEYLHNF-UHFFFAOYSA-N	136.129	1.473	0	50	ADAA	in-vitro
CN(C)CCNCc1cccs1	19735350	PDADLYSGRUBJJI-UHFFFAOYSA-N	184.308	1.399	0	50	ADAA	in-vitro
Cc1ccccc1[C@@H](CN)N(C)C	19795965	UIIGCYIMWMFPTM-LLVKDONJSA-N	178.279	1.556	0	50	ADAA	in-vitro
Cc1nn(C)c(N)c1Br	20313763	XZVCZZLJWIYRMT-UHFFFAOYSA-N	190.044	1.073	0	50	ADAA	in-vitro
Cc1ccc2nc(CCN)oc2c1	33420176	TXGKVOLCOGUHQR-UHFFFAOYSA-N	176.219	1.637	0	50	ADAA	
Nc1cccc2cc[nH]c(=O)c12	34580014	UXMPRYSFGIABNF-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
CCCNC(=O)c1cc(F)ccc1N	36882792	UWACAROKGRLBGW-UHFFFAOYSA-N	196.225	1.548	0	50	ADAA	
NC[C@H]1CCOc2ccccc21	37245775	XGFJPMBRXFFNAH-MRVPVSSYSA-N	163.220	1.511	0	50	ADAA	in-vitro
C1CC[C@@H](C2CC2)OC1	45069364	MOXYAWIWXVOFST-QMMMGPOBSA-N	126.199	1.966	0	50	ADAA	
CC1(C)[C@H]2CC[C@](O)(CO)[C@H]1C2	101984866	VXXAKGMRLUXFQH-NRPADANISA-N	170.252	1.166	0	50	ADAA	
COc1ccc(Cl)c(OC)n1	118480722	RVCDKCLNHMGHSN-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	in-vitro
Fc1cncc([C@H]2CCNC2)c1	118534984	OBRJILASYCLBJT-ZETCQYMHSA-N	166.199	1.298	0	50	ADAA	
COc1ccc(N)c2sc(N)nc12	145663345	BWRWTGMVDUJALO-UHFFFAOYSA-N	195.247	1.469	0	50	ADAA	
O=C(O)c1cnnc(C(F)(F)F)c1	222086125	LOPHRKPRERDRFT-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	
CC(C)[C@H](N)[C@@]1(O)CCS[C@H]1C	958527571	DDCPGDTZFLZDFU-XHNCKOQMSA-N	189.324	1.226	0	50	ADAA	
CCC[C@@H](N)[C@]1(O)CCOC1(C)C	958528437	SDPWBAZMIYQAGO-PSASIEDQSA-N	187.283	1.044	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@H]2CCC[C@H]2O1	1335324049	MXRCFDJIBBRNCF-KXUCPTDWSA-N	195.262	1.246	0	50	ADAA	
CC(=O)Nc1cccc(C(=O)O)c1	84197	RGDPZMQZWZMONQ-UHFFFAOYSA-N	179.175	1.343	0	50	ADAA	in-vitro
COc1ccc(NC(N)=O)cc1	174337	PGUKYDVWVXRPKK-UHFFFAOYSA-N	166.180	1.186	0	50	ADAA	in-vitro
O=C1CCC(=O)[C@@H]2CC=CC[C@@H]12	391304	NMUVKWGLYGWFCC-HTQZYQBOSA-N	164.204	1.501	0	50	ADAA	
C[C@@H]1OC(=O)c2c(O)cccc21	402380	JXFGWOKQZVKZHY-YFKPBYRVSA-N	164.160	1.624	0	50	ADAA	
CC(C)NC[C@](C)(O)c1ccccc1	518325	PTOQHMDUZFGLGH-LBPRGKRZSA-N	193.290	1.892	0	50	ADAA	biogenic
CCOC(=O)c1cc(C=O)c[nH]1	1561235	WVSAWXIWWNJTAV-UHFFFAOYSA-N	167.164	1.004	0	50	ADAA	in-vitro
CCOC(=O)C[C@@]1(C)OC[C@@H](C)O1	1693593	GSIXJEIRJVOUFB-APPZFPTMSA-N	188.223	1.091	0	50	ADAA	endogenous,in-man
CC(C)C[C@@H](O)CNC(C)(C)C	2485570	GGMCHAHRXCCZSS-SECBINFHSA-N	173.300	1.782	0	50	ADAA	
CC(=O)c1cccnc1Cl	2513861	WIWIOUAFBHZLNQ-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C)nc1C	3957442	IDTTVGCBBDITAR-UHFFFAOYSA-N	179.219	1.875	0	50	ADAA	
O=C(O)C1=CCCCC1	4102329	NMEZJSDUZQOPFE-UHFFFAOYSA-N	126.155	1.571	0	50	ADAA	in-vitro
COc1ccccc1/C=C\C(=O)O	4528951	FEGVSPGUHMGGBO-SREVYHEPSA-N	178.187	1.793	0	50	ADAA	in-vitro
CCOC(=O)C[C@H](N)c1cccs1	5180015	XYBONARLWNRZCA-ZETCQYMHSA-N	199.275	1.701	0	50	ADAA	in-vitro
CN1C(=O)C(=O)c2cccc(Cl)c21	11919905	JRICJMZRQHSQKB-UHFFFAOYSA-N	195.605	1.499	0	50	ADAA	in-vitro
Cc1cc(C(=O)NCCC(C)C)no1	16580358	GPYVUUJEZJFNBQ-UHFFFAOYSA-N	196.250	1.759	0	50	ADAA	
Fc1cnc2[nH]ncc2c1	18556297	HNOJSDJMLDYOIK-UHFFFAOYSA-N	137.117	1.097	0	50	ADAA	in-vitro
COC(=O)CC[C@@H]1CCCCN1	19090682	WNCDARXPYRSBAF-QMMMGPOBSA-N	171.240	1.082	0	50	ADAA	in-vitro
Cc1cccn2cc(CO)nc12	19091543	USLQEDJXTXXZAC-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
Cc1cccc(CN2CCOCC2)c1	19633948	KKPCPGWGLHHNSW-UHFFFAOYSA-N	191.274	1.827	0	50	ADAA	
c1csc(CCN2CCNCC2)c1	19801173	PAVBVPAOAVNWGK-UHFFFAOYSA-N	196.319	1.196	0	50	ADAA	in-vitro
CCCCC1OCCO1	32153441	KODJTPVSRWYRDF-UHFFFAOYSA-N	130.187	1.550	0	50	ADAA	
CN(C)C(=O)c1ccsc1	32731201	CMZHFIPCSRETSP-UHFFFAOYSA-N	155.222	1.450	0	50	ADAA	
Cc1ccc(F)cc1S(C)(=O)=O	33376871	ZDMVFQXIHARLDA-UHFFFAOYSA-N	188.223	1.538	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C[C@]1(F)Cl	33961474	BPHKGPOPPUFFMG-INEUFUBQSA-N	166.579	1.474	0	50	ADAA	
O=C(O)[C@H]1CCO[C@@H]1c1ccccc1	38342053	BFRVALJPWDJRTR-VHSXEESVSA-N	192.214	1.849	0	50	ADAA	
OCc1ccc(Cl)nc1Cl	39192959	FWEVVZQDRPWAND-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
CCOC(=O)Cc1cncc(F)c1	52248348	BCZQGAWXFCZDFC-UHFFFAOYSA-N	183.182	1.326	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)CC1CCC1	66354414	SEZBAGOHVJZJAK-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	in-vitro
COc1c(C)cccc1CO	95095193	ARAAMZJQNNALGN-UHFFFAOYSA-N	152.193	1.496	0	50	ADAA	
C[C@H]1CCNCC1(F)F	95348221	MVQKDOYPBRWCRW-YFKPBYRVSA-N	135.157	1.251	0	50	ADAA	in-vitro
Cc1cc2cnc(Cl)nc2[nH]1	95644211	RZAZSNWPTPEEJN-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
Fc1cnc(Cl)nc1F	113614282	IFJJGURBXOAWDJ-UHFFFAOYSA-N	150.515	1.408	0	50	ADAA	
O=C(O)c1cccc(-c2ccc[nH]2)n1	169794970	OEZATHYFIFKKCW-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	
CC(C)N[C@H]1CCC=CCC[C@@H]1O	224491539	PFOMPNVHPJKOCU-QWRGUYRKSA-N	183.295	1.844	0	50	ADAA	
Nc1nc2cc(F)c(C(=O)O)cc2o1	228902587	RZGARKJZFUYABL-UHFFFAOYSA-N	196.137	1.247	0	50	ADAA	
O=C(O)c1snnc1C1CCC1	238714755	HUGWPGBOXSMVEO-UHFFFAOYSA-N	184.220	1.504	0	50	ADAA	
Cn1cc([C@@H]2C[C@@H]2NC2CC2)cn1	263619759	VRASZGSQKORZMO-UWVGGRQHSA-N	177.251	1.028	0	50	ADAA	
O[C@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@@H]13	306380847	OOLNSBKHVSCTIW-XRBOHMRVSA-N	138.210	1.413	0	50	ADAA	
NC(=O)C=Cc1ccccc1	1857777514	APEJMQOBVMLION-UHFFFAOYSA-N	147.177	1.185	0	50	ADAA	
C[C@@H]1OB(O)c2cc(Cl)ccc21	1857784995	BTMJBRNULNRVNE-YFKPBYRVSA-N	182.415	1.119	0	50	ADAA	
COC(=O)c1ccc(C=O)cc1	16592	FEIOASZZURHTHB-UHFFFAOYSA-N	164.160	1.286	0	50	ADAA	biogenic,in-vitro
Nc1cncc2ccccc12	332648	ISIUXVGHQFJYHM-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(O)c1	388755	MWSMNBYIEBRXAL-UHFFFAOYSA-N	166.176	1.569	0	50	ADAA	
CCCCCC(=O)N[C@H](C)C(=O)O	2496266	RXDGYXFSRKKYRC-SSDOTTSWSA-N	187.239	1.156	0	50	ADAA	
COc1cccc(NC(C)=O)c1OC	2559530	XRMPXEQSASRWAC-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
CC(C)N(C)C(C)C	2563371	ISRXMEYARGEVIU-UHFFFAOYSA-N	115.220	1.735	0	50	ADAA	
O=C(O)CCc1cn2c(n1)SCC2	4343244	GTQILRGACQTHAA-UHFFFAOYSA-N	198.247	1.006	0	50	ADAA	
Cc1c[nH]c(Br)n1	4352759	AYQISCMXBQVMSY-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	in-vitro
CC1C[C@H](C)N[C@@H](C)C1	4758536	GELXVDNNZSIRQA-YUMQZZPRSA-N	127.231	1.783	0	50	ADAA	
COc1ccccc1SCC(=O)O	11952368	UGPJOWVEIXPMSH-UHFFFAOYSA-N	198.243	1.872	0	50	ADAA	in-vitro
Cc1cc(N)n(-c2ccccc2F)n1	12394779	RQYDXGHWIAGQMR-UHFFFAOYSA-N	191.209	1.902	0	50	ADAA	in-vitro
COC(=O)c1cc(N)ccc1F	12505596	ILVPFTMKCHREDJ-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
COc1ccc(OC)c([C@H](C)O)c1	12506342	FOEBAVBMMWYLTA-ZETCQYMHSA-N	182.219	1.757	0	50	ADAA	in-vitro
COCCOc1cccc(CN)c1	14000192	LFJMLEFCFRQLPB-UHFFFAOYSA-N	181.235	1.171	0	50	ADAA	in-vitro
Cc1ccc(-n2cccn2)c(C=O)c1	14951132	LUDLYOVAMFPRFA-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
CCC[C@@H](C)n1nccc1N	19091163	CILNDQHUPNVNLZ-SSDOTTSWSA-N	153.229	1.826	0	50	ADAA	in-vitro
CC1CCC(OCC(=O)O)CC1	19434629	UFUYOULOUIQUQD-UHFFFAOYSA-N	172.224	1.666	0	50	ADAA	in-vitro
CN1CCCC[C@H]1[C@@H]1CCCN1	38202336	CWVPIGAZJLHCQZ-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	in-vitro
COC(=O)C(=O)C1CCCCC1	38282320	GLBPQIPSSQUXNZ-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	
CCNC(=O)Cc1cccc(O)c1	42417923	XSQSHPMZHYASIQ-UHFFFAOYSA-N	179.219	1.071	0	50	ADAA	
C1CN[C@H]2CC[C@H]3NCCC[C@H]3[C@@H]2C1	44831013	SAJIWHKJMCWNFA-FIQHERPVSA-N	194.322	1.517	0	50	ADAA	
CC[C@@H](C)CNc1nnn(CC)n1	65404558	BTWYXMUSBITRNU-SSDOTTSWSA-N	183.259	1.151	0	50	ADAA	
CC1(c2ccc(C(=O)O)cc2)COC1	95635386	BLUZXLDFYTYRSO-UHFFFAOYSA-N	192.214	1.673	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]2C=C[C@H]1C2	100110411	FYGUSUBEMUKACF-ACZMJKKPSA-N	138.166	1.283	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCC12CC2	219147874	FUMXCUCATKJSHY-YFKPBYRVSA-N	126.155	1.261	0	50	ADAA	
Oc1ccc2nnc(C3CC3)n2c1	258018016	QSMAEDCDMYLKMR-UHFFFAOYSA-N	175.191	1.312	0	50	ADAA	
NC[C@@H]1CCC12CCOCC2	258587172	SWYOPHMRNVLUGC-QMMMGPOBSA-N	155.241	1.152	0	50	ADAA	in-vitro
CSCC(=O)N[C@H]1CC[C@H](F)C1	306286126	KGFSIDXLDYHDMS-BQBZGAKWSA-N	191.271	1.356	0	50	ADAA	
CC(C)[C@H](C)n1ncc(N)n1	685952659	OXRVTMCDDDTRDY-LURJTMIESA-N	154.217	1.077	0	50	ADAA	
C[C@H]1CCC(=O)C[C@@H]1N1CCCC1	725361129	LTILQONBUWOUMO-ONGXEEELSA-N	181.279	1.840	0	50	ADAA	
CCCC[C@@H]1CNC[C@H](C2CC2)O1	1800413420	GZSPGWDBMLUSKT-GHMZBOCLSA-N	183.295	1.944	0	50	ADAA	
COc1ccc(C2[N@@]3CCC[N@]23)cc1	1857524615	UIWIYOREYXUDTM-CHWSQXEVSA-N	190.246	1.630	0	50	ADAA	
OCCn1ccnc1[C@H]1CC=CCC1	1875248965	BAJBDAWJDHTGJC-JTQLQIEISA-N	192.262	1.699	0	50	ADAA	
CC1(C)N[C@@H](C(=O)O)C(C)(C)S1	57168	ILJCRVOHKUEEIW-YFKPBYRVSA-N	189.280	1.291	0	50	ADAA	in-vitro
CC(C)CCCO	1592388	PCWGTDULNUVNBN-UHFFFAOYSA-N	102.177	1.415	0	50	ADAA	in-man,metabolite
CN(C)C1CCC2(CC1)OCCO2	1617518	KJFJEQJSOHNDEA-UHFFFAOYSA-N	185.267	1.234	0	50	ADAA	
Cc1nccnc1Cl	1672435	WZHWPZQQPWKEAV-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	
Cc1cccc(C)c1-n1cnnn1	3131516	KUIODLCDYHGJSJ-UHFFFAOYSA-N	174.207	1.279	0	50	ADAA	
CNCc1cnn(-c2ccccc2)c1	4218603	SZXULAAYIBSASF-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	in-vitro
COc1cccc(CNC2CC2)c1	8494659	NUPAMNLYORQZRV-UHFFFAOYSA-N	177.247	1.947	0	50	ADAA	in-vitro
Cn1c(CCO)nc2ccccc21	8786060	KGMYIIACRRXXIA-UHFFFAOYSA-N	176.219	1.108	0	50	ADAA	in-vitro
CN[C@H](C)Cc1ccccc1F	11596736	XNWIKJYFOIDUGD-MRVPVSSYSA-N	167.227	1.976	0	50	ADAA	in-vitro
CSc1nc(=O)cc(Cl)[nH]1	13597216	YZLZVOIALLRHEJ-UHFFFAOYSA-N	176.628	1.145	0	50	ADAA	
CCOc1ncc(F)c(Cl)n1	14982379	BUVSCQCSEWBHDI-UHFFFAOYSA-N	176.578	1.668	0	50	ADAA	
O=Cc1nc2c(s1)CCCC2	19088684	DKERWJOGOMSSOG-UHFFFAOYSA-N	167.233	1.834	0	50	ADAA	in-vitro
Cc1ccc(-c2nnc(N)o2)c(C)c1	19392973	WMTJZHAGZHSWNQ-UHFFFAOYSA-N	189.218	1.936	0	50	ADAA	in-vitro
Sc1ccc2c(c1)OCCO2	20255272	AJTXRGFHGWXIOZ-UHFFFAOYSA-N	168.217	1.747	0	50	ADAA	
CCOC(=O)[C@H](C)CN1CCCCC1	39269676	CYGKNLDPSKOOEX-SNVBAGLBSA-N	199.294	1.672	0	50	ADAA	
CCOc1ncc(C(=O)O)cc1C	72222086	BKETXIIJQIJWAY-UHFFFAOYSA-N	181.191	1.487	0	50	ADAA	
CC(C)c1cn(C)c(C(=O)O)n1	82402149	GYMZCPSTHVBVIK-UHFFFAOYSA-N	168.196	1.242	0	50	ADAA	
O=C(O)[C@H]1Cc2ccccc2CO1	86051862	VXXPDVSKXQEYHP-SECBINFHSA-N	178.187	1.213	0	50	ADAA	in-vitro
O=Cc1cc(F)c(O)c(F)c1O	95831395	HOGLWUCRFJBQOZ-UHFFFAOYSA-N	174.102	1.189	0	50	ADAA	in-vitro
O=C1[C@H]2CC[C@H]3C(=O)[C@@H]4CC[C@H]1[C@H]4[C@@H]23	104299452	LOBDTEAMNCFGCJ-VNQPEFDQSA-N	190.242	1.437	0	50	ADAA	
CC1(C)CCNC1=S	104589025	QWAVPKNPPQGTHT-UHFFFAOYSA-N	129.228	1.333	0	50	ADAA	in-vitro
Nc1nc2cc(F)cc(F)c2[nH]1	162592285	HBDHBWGPJFKWGM-UHFFFAOYSA-N	169.134	1.423	0	50	ADAA	
CC[C@]12CNC[C@H]1C2	204516150	ZAPBJKNMYYDVGK-RQJHMYQMSA-N	111.188	1.006	0	50	ADAA	
O[C@@H]1CCCC[C@@H]1[C@H]1CCCCN1	238854250	NCZIEQILKFBUKL-GMTAPVOTSA-N	183.295	1.680	0	50	ADAA	in-vitro
CC(C)[C@H](N)[C@]1(O)CCS[C@@H]1C	958527570	DDCPGDTZFLZDFU-VGMNWLOBSA-N	189.324	1.226	0	50	ADAA	
C[C@@H](C[C@@H](C)N)C(F)F	1857778083	AVXUHOOTQSMSTM-CRCLSJGQSA-N	137.173	1.625	0	50	ADAA	
Cc1cc(C)c2c(N)nn(C)c2n1	75003	DRFIBVYIMICNDP-UHFFFAOYSA-N	176.223	1.167	0	50	ADAA	
Cn1nc(-c2cccs2)cc1N	94695	NFTITKUYTQZKIZ-UHFFFAOYSA-N	179.248	1.731	0	50	ADAA	in-vitro
CC(=O)c1[nH]c(C)cc1C	165826	KSZNMNSPWOIFPE-UHFFFAOYSA-N	137.182	1.834	0	50	ADAA	in-vitro
Cc1cc(C)c(S(N)(=O)=O)c(C)c1	185211	YECJUZIGFPJWGQ-UHFFFAOYSA-N	199.275	1.259	0	50	ADAA	in-vitro
Cc1nn(C)c(N)c1-c1ccccc1	1421749	PBVCIAKCHUXQTA-UHFFFAOYSA-N	187.246	1.978	0	50	ADAA	in-vitro
CN(C)C(=O)Cc1ccc(O)cc1	2507502	BLUITXBEAKYQKE-UHFFFAOYSA-N	179.219	1.023	0	50	ADAA	in-vitro
CCOC(=O)c1n[nH]c(C)c1Cl	4543172	YEUFDJAHBFUZMI-UHFFFAOYSA-N	188.614	1.548	0	50	ADAA	
NC1=NC(=O)[C@@H](c2ccccc2)S1	6061849	YAMZDYXKCLQXKP-SSDOTTSWSA-N	192.243	1.316	0	50	ADAA	
NCc1ccccc1	6096244	WGQKYBSKWIADBV-UHFFFAOYSA-N	107.156	1.145	0	50	ADAA	endogenous,investigational
CN[C@@H]1CCOC(C)(C)C1	9576507	RQZSZVXPVMGSAB-SSDOTTSWSA-N	143.230	1.163	0	50	ADAA	in-vitro
O=C(O)c1ccc2cn[nH]c2c1	10338330	DNCVTVVLMRHJCJ-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	
OCc1ccc(Cn2cccn2)cc1	12370537	ADLULGOPZPFWPA-UHFFFAOYSA-N	188.230	1.424	0	50	ADAA	
Cc1cn(-c2ccc(Cl)nn2)cn1	15021170	JJZBGBUKRGBVTD-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	in-vitro
NC(=O)/C=C\c1ccc(Cl)cc1	20231164	PWXPFYVNYKVJBW-UTCJRWHESA-N	181.622	1.839	0	50	ADAA	in-vitro
Cn1nccc1[C@H](O)c1ccccc1	22012224	UYVGFRVKQOCGDA-LLVKDONJSA-N	188.230	1.502	0	50	ADAA	in-vitro
CCOC(=O)c1ccn(CC)n1	26546409	KDWBNCMQHDWOOR-UHFFFAOYSA-N	168.196	1.080	0	50	ADAA	
C[C@@H]1CC(=O)c2ccccc2[S@]1=O	32191500	UBTQFXYAEHTTCH-FUXBKTLASA-N	194.255	1.769	0	50	ADAA	
Nc1cccc(-c2cnc[nH]2)c1	34347810	OEIQSFWIRHWDIL-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	
N[C@@H](Cc1ccncc1)c1ccccn1	83824949	UQMVPPRIUNBEPG-NSHDSACASA-N	199.257	1.719	0	50	ADAA	
COC(=O)c1csc(C)c1N	84230329	IEZNLUYSTWCFIP-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	
CCc1cccc2c1NC(=O)[C@H]2N	100094798	MDJNXXSBKACNFQ-QMMMGPOBSA-N	176.219	1.201	0	50	ADAA	
NC[C@@H]1C[C@H]2C=C[C@H]1C2	100433826	XLBALIGLOMYEKN-FXQIFTODSA-N	123.199	1.157	0	50	ADAA	in-vitro
CNc1ncnc(Cl)c1Cl	218713584	NYGCWOGKTHMRHM-UHFFFAOYSA-N	178.022	1.825	0	50	ADAA	
CC1(C)C(=O)Nc2nc(Cl)ncc21	238194807	ANLSHVHLNFEOSB-UHFFFAOYSA-N	197.625	1.360	0	50	ADAA	
N[C@@H](c1ccsc1)C1(O)CCC1	238638810	AIJBJLNSGJQQBI-QMMMGPOBSA-N	183.276	1.663	0	50	ADAA	
OCc1nn(C2CC2)cc1Cl	1848350348	YOWHQSQRSUEALO-UHFFFAOYSA-N	172.615	1.364	0	50	ADAA	
Cc1n[nH]cc1-c1noc(C2CC2)n1	2325762192	WRMYMYPTBYTHNF-UHFFFAOYSA-N	190.206	1.646	0	50	ADAA	
C[C@H]1c2cccc(O)c2CO[C@H]1O	2332918164	XFCIJLWQLCPXKI-QUBYGPBYSA-N	180.203	1.344	0	50	ADAA	
COc1cc(=O)oc2ccccc12	57913	MLCMXDYMSAZNPC-UHFFFAOYSA-N	176.171	1.802	0	50	ADAA	biogenic,in-vitro
CN(C)c1ccccc1CN	153941	MMSHDAHNUHLXQD-UHFFFAOYSA-N	150.225	1.211	0	50	ADAA	in-vitro
CC1(C)CC(=O)C(C)(C)O1	166099	HWFLEGUPVIFSJN-UHFFFAOYSA-N	142.198	1.533	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccc(OC)cc1OC	191207	QOOWQASTOPJHKE-QMMMGPOBSA-N	195.262	1.984	0	50	ADAA	in-vitro
c1ccc(CNC[C@H]2CCCO2)cc1	286307	HKJDMUFGBWLGAV-GFCCVEGCSA-N	191.274	1.955	0	50	ADAA	in-vitro
CCC(CC)[C@H]1OC(=O)[C@H](C)O1	394235	SLUHYAVYJOYFIV-IMTBSYHQSA-N	172.224	1.711	0	50	ADAA	
CC(=O)c1ccccc1	896628	KWOLFJPFCHCOCG-UHFFFAOYSA-N	120.151	1.889	0	50	ADAA	endogenous,world
COc1ccc(C)cc1NC(C)=O	1669740	POLMNXCVMYMLSF-UHFFFAOYSA-N	179.219	1.962	0	50	ADAA	
CCCCNC(=O)OC	1713850	NYVDNVCZHTXXMW-UHFFFAOYSA-N	131.175	1.143	0	50	ADAA	in-vitro
CCOC(=O)c1c[nH]c(=S)[nH]1	4243066	PONOGPICUOALRU-UHFFFAOYSA-N	172.209	1.249	0	50	ADAA	in-vitro
COc1ccc2c(C)cc(=O)[nH]c2c1	8828686	MXLWDNBRJGOMLA-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	in-vitro
Oc1cnccc1C(F)(F)F	19616318	WKCPGVBFXQBORW-UHFFFAOYSA-N	163.098	1.806	0	50	ADAA	in-vitro
Cc1ccc(C(=O)NC2CC2)cc1N	20194684	NLESBTVHGWTLOM-UHFFFAOYSA-N	190.246	1.469	0	50	ADAA	in-vitro
CC[C@@H](Oc1ccc(F)cc1)C(N)=O	22508575	MUIDSKYDDAOJOO-SECBINFHSA-N	197.209	1.468	0	50	ADAA	
CC(C)N1CCCC1	36154319	YQOPNAOQGQSUHF-UHFFFAOYSA-N	113.204	1.491	0	50	ADAA	
O=C1CC[C@H]1OCc1ccccc1	36438118	HRPGUVFWKDCSSX-LLVKDONJSA-N	176.215	1.935	0	50	ADAA	in-vitro
C1CCN[C@@H](CN2CCCC2)CC1	39706225	YEXUCOYOBRVUEU-LLVKDONJSA-N	182.311	1.614	0	50	ADAA	in-vitro
CC[C@@H](C)NCCNC1CC1	39712260	JOSKEAMXOFDCMN-MRVPVSSYSA-N	156.273	1.127	0	50	ADAA	
Cc1cnn(CC2CCNCC2)c1	43497850	PZPOBTXTOJZDGR-UHFFFAOYSA-N	179.267	1.191	0	50	ADAA	in-vitro
OCc1n[nH]c2ccc(F)cc12	71618153	FUNPPRWQIBANBU-UHFFFAOYSA-N	166.155	1.194	0	50	ADAA	in-vitro
OCCOc1cccnc1Cl	83119365	PEPNGOSQHKHUOF-UHFFFAOYSA-N	173.599	1.106	0	50	ADAA	
COC(=O)c1c(F)cccc1C=O	114707513	YBIQGBVFPVWBMG-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	
CCC(F)(F)[C@H](F)C(=O)O	116895814	SCHYBEBGIKZSHL-GSVOUGTGSA-N	156.103	1.454	0	50	ADAA	
Nc1noc(-c2ccc(O)cc2)n1	258083893	RCPBIGWDTVEBJJ-UHFFFAOYSA-N	177.163	1.024	0	50	ADAA	
O=C(O)c1ccc([C@@H](O)CF)cc1	1535320937	ZNCOBEHDFMTEAQ-QMMMGPOBSA-N	184.166	1.388	0	50	ADAA	
CC1CCN(C2CCNCC2)CC1	299474	MPXFUSKDKWZTPI-UHFFFAOYSA-N	182.311	1.470	0	50	ADAA	in-vitro
COC(=O)CC[C@H]1CCC[C@H](C)C1=O	401961	AMBRDGCMBMLDHE-DTWKUNHWSA-N	198.262	1.945	0	50	ADAA	
C[n+]1cccc2ccccc21	967297	RTQPKEOYPPMVGQ-UHFFFAOYSA-N	144.197	1.664	0	50	ADAA	
O=Cc1ccnc(Cl)c1	3883725	UFPOSTQMFOYHJI-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	
c1csc(C2OCCO2)c1	5945338	FHPFDCRNWLVVHD-UHFFFAOYSA-N	156.206	1.794	0	50	ADAA	in-vitro
Cc1cc(NC(=O)[C@H]2C[C@@H]2C)no1	13744244	XJIHKKYCIKYASW-FSPLSTOPSA-N	180.207	1.578	0	50	ADAA	
CC(C)N(C)C[C@@H](C)C(=O)O	19092091	XKDVXLIOJSJJIJ-SSDOTTSWSA-N	159.229	1.047	0	50	ADAA	
CN(C)[C@@H](CN)c1cccs1	19702311	RVHCVEZJFGCTCX-ZETCQYMHSA-N	170.281	1.310	0	50	ADAA	in-vitro
N[C@H](CO)Cc1ccccc1Cl	20268037	BTYIMXKEQJVRSF-QMMMGPOBSA-N	185.654	1.202	0	50	ADAA	
NC[C@H](OC1CCCC1)C(F)(F)F	37169887	KLIHMQYILBXQAC-ZETCQYMHSA-N	197.200	1.835	0	50	ADAA	in-vitro
Cc1ccc(S(C)(=O)=O)cc1F	42684525	JVSGZPNRSFBICJ-UHFFFAOYSA-N	188.223	1.538	0	50	ADAA	in-vitro
Cc1ccc2cccc3c(=O)c(=O)c1c23	43214811	GPZUPYDQUBEOQA-UHFFFAOYSA-N	196.205	1.897	0	50	ADAA	
CC[C@@H]1CC[C@@H](C)N(CCCN)C1	71773314	QYXCDNMLYSGHSF-GHMZBOCLSA-N	184.327	1.846	0	50	ADAA	
Clc1ccc(N2CCOCC2)nc1	85316308	YRMQAIZYTSLWPS-UHFFFAOYSA-N	198.653	1.572	0	50	ADAA	
CCC[C@@H](O)[C@H](N)c1ccccc1	126215041	MNYHYBGIELVTNM-GHMZBOCLSA-N	179.263	1.847	0	50	ADAA	
CC(C)(CN)C(F)F	211616562	KFTRZSWLGIQXDK-UHFFFAOYSA-N	123.146	1.236	0	50	ADAA	
CC1(C)[C@H](N)[C@H]2CCCO[C@H]21	216329462	HAFAIAKOQFPEKK-BWZBUEFSSA-N	155.241	1.149	0	50	ADAA	in-vitro
O=C1CCCCC[C@@H](C(=O)O)C1	225412956	BUWUDRMUXVLEJA-SSDOTTSWSA-N	170.208	1.611	0	50	ADAA	in-vitro
C1CCN(CC2C[C@H]3CNC[C@@H]3C2)C1	601012566	NHFLHIXQDPNIAX-RYUDHWBXSA-N	194.322	1.328	0	50	ADAA	
CN(C)c1cncc(F)c1C=O	675064147	WPHLRFNNAXZMMA-UHFFFAOYSA-N	168.171	1.099	0	50	ADAA	
CCc1nc(C)nc(O)c1F	958527800	DSZOPDVNPNFCDQ-UHFFFAOYSA-N	156.160	1.192	0	50	ADAA	
CN1CCN=C1N1CC[C@H]1C1CCC1	1875271280	MNTFZMGXCFLSEN-JTQLQIEISA-N	193.294	1.162	0	50	ADAA	
O=Cc1ccccc1C(=O)O	56413	DYNFCHNNOHNJFG-UHFFFAOYSA-N	150.133	1.197	0	50	ADAA	biogenic,in-vitro
CCc1nnc(NC(C)=O)s1	344501	HCJDIIZAWQYDNI-UHFFFAOYSA-N	171.225	1.059	0	50	ADAA	
COc1ccc(CN)cc1OC	392018	DIVNUTGTTIRPQA-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
Fc1ccc(Br)cn1	403389	MYUQKYGWKHTRPG-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
CN(C)c1ccc(C=O)s1	814467	RRQFJMCAGDOEPI-UHFFFAOYSA-N	155.222	1.627	0	50	ADAA	in-vitro
O=C(O)c1cccc2cnccc12	1598514	ZIPLFLRGHZAXSJ-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
COc1ccc(OCCO)cc1	1640834	OOWGFJQYZCXHEY-UHFFFAOYSA-N	168.192	1.066	0	50	ADAA	in-vitro
CCC/C=C/C(=O)O	1850698	NIONDZDPPYHYKY-SNAWJCMRSA-N	114.144	1.427	0	50	ADAA	endogenous,in-man
CC[C@H](C)OC	2029846	FVNIMHIOIXPIQT-YFKPBYRVSA-N	88.150	1.431	0	50	ADAA	in-vitro
OCCCC(F)(F)C(F)(F)F	2526252	QROUUECTKRZFHF-UHFFFAOYSA-N	178.100	1.957	0	50	ADAA	in-vitro
CC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	2534410	NIMLCWCLVJRPFY-DJLDLDEBSA-N	136.194	1.788	0	50	ADAA	
O=C(O)CN1CCCc2ccccc21	4203020	IBNYPYJMTVXJSZ-UHFFFAOYSA-N	191.230	1.524	0	50	ADAA	
CNC(=S)NCc1ccccc1	5187316	GDUBTTXVKWIAKV-UHFFFAOYSA-N	180.276	1.281	0	50	ADAA	in-vitro
CCN[C@H](C)C1CC1	11599608	KFSCACFJXLWXJY-ZCFIWIBFSA-N	113.204	1.394	0	50	ADAA	
CCCc1nnsc1C(=O)O	11612465	OIEJOFLPFAPTEP-UHFFFAOYSA-N	172.209	1.189	0	50	ADAA	in-vitro
Cc1cccc(O)c1C=O	14488693	ZRUOTKQBVMWMDK-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
O=c1cc(Cl)c(Cl)c[nH]1	14982618	IBYSIDMKPWANMY-UHFFFAOYSA-N	163.991	1.682	0	50	ADAA	in-vitro
CC(=O)N[C@@H](C(=O)O)C1CCCCC1	16696766	CVVVAKVOCWNDLJ-SECBINFHSA-N	199.250	1.156	0	50	ADAA	
CCCC[C@@H]1C[C@H]1C(=O)O	19093880	LITGHZCLHRJIAM-RNFRBKRXSA-N	142.198	1.897	0	50	ADAA	in-vitro
CCOc1ccccc1OCCNC	19094425	RBZMDWDXCZNJOU-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
COc1ccc(C)nc1	22011397	LPVVVCBDJJRLHT-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	in-vitro
CCn1ncnc1Br	32189417	JHTVMKGZVICRCM-UHFFFAOYSA-N	176.017	1.061	0	50	ADAA	in-vitro
Cc1cccc([S@](C)=O)c1	33835226	BWKUHXQKUYHJJG-SNVBAGLBSA-N	154.234	1.732	0	50	ADAA	
Nc1ccnc2ccsc12	34087844	CWXZEXZFHGYYCD-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	
Nc1cc(C(F)(F)F)on1	34610354	LNZJPSYNGYFWKE-UHFFFAOYSA-N	152.075	1.276	0	50	ADAA	in-vitro
CCOC(=O)c1cccc2[nH]cnc12	39415889	BIROFVBTDWNLKU-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	
CNCc1cc(-c2cccs2)[nH]n1	40457342	MPFYRESLIJSFPG-UHFFFAOYSA-N	193.275	1.858	0	50	ADAA	
c1c[nH]c(C2CCC2)n1	66055004	CNOAXNNBTQYBCJ-UHFFFAOYSA-N	122.171	1.677	0	50	ADAA	in-vitro
O=C1NCCC[C@H]1CC1CC1	157258968	VXJHGHMZDOFLQS-QMMMGPOBSA-N	153.225	1.313	0	50	ADAA	
CC(C)(C)OC(=O)n1cccc1O	200461709	UJPJVVZBHIQOLE-UHFFFAOYSA-N	183.207	1.977	0	50	ADAA	
O=C(O)[C@@H]1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12	245228399	VKCZTBCHTNDVEK-UOLFYFMNSA-N	152.193	1.363	0	50	ADAA	
CSCc1cc(C)n(C)n1	306353540	AXBQJSUZIDRSIN-UHFFFAOYSA-N	156.254	1.592	0	50	ADAA	
CC1(C)C[C@H]1[C@@H](N)C(F)(F)F	575476472	RXWQHDXXCVZOTO-CRCLSJGQSA-N	167.174	1.922	0	50	ADAA	
CC[C@@H]1NCC[C@@H]1N1CCCCC1	575548037	AHNNHBYAZQYJBC-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@H](CC)C1	952884660	JOFOVHLEMYDPGN-DTWKUNHWSA-N	183.251	1.246	0	50	ADAA	
CC[C@@H](N)[C@]1(O)CCC(C)(C)C1	958528370	QFBWHDRZPWGLGV-SCZZXKLOSA-N	171.284	1.665	0	50	ADAA	
O=C1C[C@H](C(=O)O)[C@H](C(F)(F)F)C1	1536219856	UTZCOSPGLOOCAS-CRCLSJGQSA-N	196.124	1.229	0	50	ADAA	
Cn1nc(C(C)(C)C)cc1C(=O)O	122040	SFSXXMXHJOSBAZ-UHFFFAOYSA-N	182.223	1.416	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\C)N1CCCC1	156182	MSOQKPXSIHLODG-CMDGGOBGSA-N	183.251	1.549	0	50	ADAA	in-vitro
CNc1ccccc1C(=O)O	270812	WVMBPWMAQDVZCM-UHFFFAOYSA-N	151.165	1.427	0	50	ADAA	endogenous,in-man
CCc1ccccc1NS(C)(=O)=O	1005093	QCBSZBNUCNSIQH-UHFFFAOYSA-N	199.275	1.621	0	50	ADAA	
Cc1ccccc1NCCO	1577179	DHZZPKMVVSTYLF-UHFFFAOYSA-N	151.209	1.399	0	50	ADAA	
CNCc1cccc(OC)c1OC	1747061	UKKGAJSVGVCQAJ-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	
O=C(O)C(=O)CCc1ccccc1	1845776	PPKAIMDMNWBOKN-UHFFFAOYSA-N	178.187	1.273	0	50	ADAA	in-vitro
COc1ccc([C@H](N)C(=O)O)cc1C	2582474	MKDABEIUZAXUSQ-VIFPVBQESA-N	195.218	1.088	0	50	ADAA	in-vitro
CNc1nc(Cl)ncc1F	4189497	VYADLELCFPIRRE-UHFFFAOYSA-N	161.567	1.311	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)n1C	4219179	NDJXNNQYGYBVNQ-UHFFFAOYSA-N	139.154	1.032	0	50	ADAA	in-vitro
C[C@H](O)[C@@H]1C[C@H](CC(=O)O)C1(C)C	4683203	JYNRDUMRXYBIKG-RNJXMRFFSA-N	186.251	1.504	0	50	ADAA	
NCCOc1ccc(F)cc1	4954627	HTMIRIIZZGJJBK-UHFFFAOYSA-N	155.172	1.163	0	50	ADAA	in-vitro
CON(C)C(=O)c1cccs1	6419415	DGMGILGPRYQSOX-UHFFFAOYSA-N	171.221	1.382	0	50	ADAA	in-vitro
COc1ccccc1[C@H]1CNCCO1	11803019	RPCKHOCCYPQVAF-LLVKDONJSA-N	193.246	1.356	0	50	ADAA	in-vitro
O=C(Nc1ccon1)c1cccnc1	13745858	IJONHSBFPNWCTF-UHFFFAOYSA-N	189.174	1.322	0	50	ADAA	
N=C(N)COc1cccc(Cl)c1	16625746	GQIZPSYLKHRSNS-UHFFFAOYSA-N	184.626	1.655	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(CCN)cc1	19274815	PEJPMSJNMPWTDU-UHFFFAOYSA-N	178.235	1.146	0	50	ADAA	in-vitro
Fc1cccnc1N1CCOCC1	19721285	CNVYEJLKNZBHKU-UHFFFAOYSA-N	182.198	1.057	0	50	ADAA	in-vitro
C1CCCC(N2CCNCC2)CC1	19735216	CHSINHUYLALJPT-UHFFFAOYSA-N	182.311	1.614	0	50	ADAA	in-vitro
N[C@H](CCCC(=O)O)c1ccccc1	20423349	ZJNFPTDVGIVNDW-SNVBAGLBSA-N	193.246	1.941	0	50	ADAA	
Cc1ccc2oc(CCN)nc2c1	33420178	QUHSPVCYQJXRGG-UHFFFAOYSA-N	176.219	1.637	0	50	ADAA	in-vitro
Cc1cc2c(Cl)nc(N)nc2[nH]1	34541298	YMVHIBLXZDSJAJ-UHFFFAOYSA-N	182.614	1.502	0	50	ADAA	
OCc1ccc(-c2cnco2)cc1	36532814	KUGBYBXRZICBQU-UHFFFAOYSA-N	175.187	1.834	0	50	ADAA	in-vitro
Cc1sc(N)nc1Br	40448286	KPTFKWPRFDQHJL-UHFFFAOYSA-N	193.069	1.796	0	50	ADAA	in-vitro
C[C@H]1C=C(c2ccccc2)S1(=O)=O	45027608	MOMLWCWNRURKEZ-QMMMGPOBSA-N	194.255	1.844	0	50	ADAA	
O=C1CC2(CCC2)C1	82164148	AOAIWGRQECAIKB-UHFFFAOYSA-N	110.156	1.520	0	50	ADAA	in-vitro
COc1cc(N)c(Cl)c(OC)c1	98179104	QAQJMSZWWPFNJB-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	in-vitro
O=C(C1CCC1)[C@@H]1CCCO1	161289192	QIGOOWMFSYJXCD-QMMMGPOBSA-N	154.209	1.535	0	50	ADAA	in-vitro
CCOC(=O)C[C@H]1CCOC[C@@H]1F	220157088	YCUPJUWZBXCTGH-SFYZADRCSA-N	190.214	1.314	0	50	ADAA	
NC[C@@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2	250514401	FQVWYKRNBLKXQJ-XKMIEYFTSA-N	181.279	1.132	0	50	ADAA	
O=Cc1cc(F)ncc1OC(F)F	263623739	KHTNHKNYWQKTIQ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
C[C@]12C[C@@H]3C[C@H](C1)C[C@@](CO)(C3)O2	307001633	DYRRTMJPBRKUAE-DTIDVZRVSA-N	182.263	1.717	0	50	ADAA	
CCc1nc(Cl)n(COC)n1	503600475	FVKPEAPLAWDTTH-UHFFFAOYSA-N	175.619	1.098	0	50	ADAA	
C[C@@H]1C[C@@H]2C[C@H]2C[C@H]1C(=O)O	685944072	DNAZUAVTUMONLH-OOJXKGFFSA-N	154.209	1.753	0	50	ADAA	
C=CC(=O)N1C[C@@H]2CSC[C@]2(C)C1	885191126	FTEHGPMKMYIRQE-SCZZXKLOSA-N	197.303	1.384	0	50	ADAA	
COc1cncc(OC)c1	331930	LPFKVVZTNDJALE-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
COC(=O)c1c2c(cc3c1CC3)CC2	393221	IQFQTOMKIMEOJA-UHFFFAOYSA-N	188.226	1.670	0	50	ADAA	
Cc1ccc([C@@H]2COCCN2)cc1	2513108	GVJDPIFKBRDIKX-NSHDSACASA-N	177.247	1.656	0	50	ADAA	in-vitro
COc1cc(OC)nc(Cl)n1	2564876	PBEKEFWBLFBSGQ-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)C(=O)O)c(C)c1	2582455	RAXDTKWYXLIFNK-VIFPVBQESA-N	179.219	1.388	0	50	ADAA	in-vitro
CN1CCC([C@H]2CCCN2)CC1	3732445	UGVJHWPLIQCUHK-SNVBAGLBSA-N	168.284	1.080	0	50	ADAA	in-vitro
C[C@H](O)CNCC1CCCCC1	10474623	KGKWYIGOZOCLGK-VIFPVBQESA-N	171.284	1.537	0	50	ADAA	
O=C(O)c1ccc(C(=O)O)cc1	12358714	KKEYFWRCBNTPAC-UHFFFAOYSA-N	166.132	1.083	0	50	ADAA	endogenous,in-man
COC(=O)c1cccc(F)c1OC	15444591	PXGWESGJXYODOO-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
Brc1cnc2cn[nH]c2c1	32915118	FONNZZMIJPHSJP-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
COC(=O)c1cn[nH]c1C1CC1	40456602	WNRWNMMDWGFLJY-UHFFFAOYSA-N	166.180	1.074	0	50	ADAA	in-vitro
CC(C)CN(CC(C)C)C[C@H](C)O	42034413	OSOTYTMWGWUQOX-NSHDSACASA-N	187.327	1.981	0	50	ADAA	
COC(=O)[C@H]1C[C@@H](C)CCC1=O	43214836	DDDSUQQCLRBPEY-BQBZGAKWSA-N	170.208	1.165	0	50	ADAA	
NC1CC2(CCC2)C1	66054791	LGPCTMRNPRKHPR-UHFFFAOYSA-N	111.188	1.278	0	50	ADAA	in-vitro
C/C1=C/C/C=C\C=C/[C@@H]2NC(=O)[C@@H]12	71785470	JBRNCZNAWJEWOA-UAOMEXMNSA-N	175.231	1.563	0	50	ADAA	
CCSC[C@@H](NC)C1CC1	81826091	VMSKUNNVUGXIMQ-MRVPVSSYSA-N	159.298	1.738	0	50	ADAA	
Cc1cccc2c1[C@@H](O)CC2	96024122	ULLMCWIDKZMYBU-VIFPVBQESA-N	148.205	1.975	0	50	ADAA	in-vitro
C[C@H](c1cccc(N)c1)S(C)(=O)=O	140706198	QPGFSEYIQYFGQT-SSDOTTSWSA-N	199.275	1.374	0	50	ADAA	
CC(C)c1ccc(CC(=O)O)nc1	202781794	DQXZYQNESFLSHV-UHFFFAOYSA-N	179.219	1.832	0	50	ADAA	
C1=C(c2ccco2)CNCC1	225517359	MNGIUMZVCJGJCZ-UHFFFAOYSA-N	149.193	1.656	0	50	ADAA	in-vitro
CC1(C)C(=O)C[C@H]2C[C@H]2C1=O	261493906	LTDAJLUBCHLYMI-PHDIDXHHSA-N	152.193	1.191	0	50	ADAA	
CC(C)[C@H](N)[C@]1(O)CCC[C@@H](C)C1	958527641	CJKUHRDYKRVJNE-VWYCJHECSA-N	185.311	1.911	0	50	ADAA	
Cc1ncccc1O	153239	AQSRRZGQRFFFGS-UHFFFAOYSA-N	109.128	1.096	0	50	ADAA	biogenic,in-vitro
Oc1cccc2c1NCCC2	332911	WYKWUPMZBGOFOV-UHFFFAOYSA-N	149.193	1.750	0	50	ADAA	in-vitro
COc1ccccc1OC(C)=O	389574	BHJHPYFAYGAPLS-UHFFFAOYSA-N	166.176	1.621	0	50	ADAA	endogenous,in-man
C[C@@H]1CC(=O)O[C@H](C(C)(C)C)O1	389824	SFWUTHYTQUXJTB-HTRCEHHLSA-N	172.224	1.711	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@H](C)CC1=O	404404	FFVHHWOJYFCNJP-YUMQZZPRSA-N	184.235	1.555	0	50	ADAA	
Cc1nc(=O)c2ccsc2[nH]1	1465816	YAGLWUMMXGHFDI-UHFFFAOYSA-N	166.205	1.293	0	50	ADAA	in-vitro
CCCCCc1nnc(N)s1	1870940	ZTUVGDVRIPDQSI-UHFFFAOYSA-N	171.269	1.853	0	50	ADAA	in-vitro
CCc1ccccc1NC(N)=S	2390174	ISVJHJWDRDOAGH-UHFFFAOYSA-N	180.276	1.905	0	50	ADAA	in-vitro
COC(=O)C1(C)CCCC1	5762221	SUCGJXDLZCDFRV-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	
O=C(O)c1ccn2ccnc2c1	16124295	TUKDVVKJZVLVTD-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
CC[C@H](N)c1ccc(C)o1	21949500	YLNWJSHBHAFMAT-ZETCQYMHSA-N	139.198	1.998	0	50	ADAA	
CNC[C@@H]1Cc2ccccc2CN1C	23093523	MBGXCFYVIPXKLY-LBPRGKRZSA-N	190.290	1.263	0	50	ADAA	in-vitro
Cc1n[nH]c2cccnc12	26053310	JJLBTVYCYWUHCH-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
COC(=O)c1ccc2[nH]c(C)nc2c1	34385178	XOLSXZVWXGFHOD-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
COC(=O)CC(=O)CCC=C(C)C	36056249	KBSCGAWMTGHTPV-UHFFFAOYSA-N	184.235	1.865	0	50	ADAA	
COC(=O)c1sc(N)nc1C1CC1	38537091	QRLSMSRWINQRJB-UHFFFAOYSA-N	198.247	1.389	0	50	ADAA	in-vitro
Cc1cccnc1N1CCN(C)CC1	38537706	ZXHBYUGQYALQNM-UHFFFAOYSA-N	191.278	1.142	0	50	ADAA	in-vitro
C[C@]1(CO)CC=CC[C@@]1(C)CO	43761741	JCXUJTDTACUXKW-AOOOYVTPSA-N	170.252	1.334	0	50	ADAA	
O=C1N[C@H]2C=Cc3ccccc3[C@H]1C=C2	104278390	ATAPBDNYDVXEHR-CMPLNLGQSA-N	197.237	1.852	0	50	ADAA	
CCOCc1nc(N)cc(Cl)n1	160048683	QJYRSRIWHXVCRP-UHFFFAOYSA-N	187.630	1.249	0	50	ADAA	
Cn1cnc(CNCc2ccco2)c1	236134605	GIPDXBJHHRYSNW-UHFFFAOYSA-N	191.234	1.303	0	50	ADAA	
c1ccc(CN2C[C@H]3C[C@H]2CO3)cc1	248085016	REVMUFHYPGBWBP-NWDGAFQWSA-N	189.258	1.660	0	50	ADAA	
C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N	257356815	KMDRRACZYZVIAV-KVPKETBZSA-N	125.215	1.380	0	50	ADAA	
C[C@H]1CCN1Cc1ccc(O)nc1	952849022	MEEURMPWTXQMSE-QMMMGPOBSA-N	178.235	1.381	0	50	ADAA	
N=C(NO)[C@@H]1CCCCC1(F)F	1535543464	WSFLGDGCIMNGLG-YFKPBYRVSA-N	178.182	1.768	0	50	ADAA	
NC[C@@H]1CCCC2(CCC2)[C@H]1O	1535642635	WRIGIFGJRYXVLO-IUCAKERBSA-N	169.268	1.276	0	50	ADAA	
O=C(O)c1cn2nc(Cl)ccc2n1	161976	HTUZJYQXKFDVLT-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	in-vitro
Cn1c(CN)nc2ccccc21	307768	GFQZSGGPNZDNBC-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	
C[C@@H](O)c1ccccc1	896626	WAPNOHKVXSQRPX-SSDOTTSWSA-N	122.167	1.740	0	50	ADAA	endogenous,in-man
COc1cc(F)c(CO)c(F)c1	2527846	NQCOOQYMRMQAJT-UHFFFAOYSA-N	174.146	1.466	0	50	ADAA	
Cc1ccc(N)cc1C	3860992	DOLQYFPDPKPQSS-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	in-vivo
Cc1cncc(Cl)n1	4287800	CKUVSPQGYLELRG-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	
CC(C)c1[nH]ncc1C(=O)O	5799185	SWNONMWOFAXQHM-UHFFFAOYSA-N	154.169	1.231	0	50	ADAA	in-vitro
CCNCc1cccc(OC)c1OC	6385348	GHYNFIZMFFWMNL-UHFFFAOYSA-N	195.262	1.813	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC(O)=Nc2ccccc21	6931247	UFTLCDHPTBFVHE-SSDOTTSWSA-N	191.186	1.847	0	50	ADAA	in-vitro
CC(C)OC(=O)c1cccc(O)c1	9869888	VANDBVAFPVUVNX-UHFFFAOYSA-N	180.203	1.957	0	50	ADAA	
C[C@@H](CN)Oc1cccc(N(C)C)c1	11804933	KIGBAFDNIUNIRG-VIFPVBQESA-N	194.278	1.479	0	50	ADAA	in-vitro
O=C(O)c1ccc2cc[nH]c2n1	14984893	LDJMQIKMKHNGDB-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CNc1ccc(N)c2cccnc12	35341849	YWKIOWVTEJNYBK-UHFFFAOYSA-N	173.219	1.859	0	50	ADAA	
C[C@@H]1NS(=O)(=O)c2ccccc21	35962327	WZOKMILQIPCVQJ-LURJTMIESA-N	183.232	1.040	0	50	ADAA	in-vitro
Cc1ncnc(N)c1Cl	39053643	LTRUFLKTFQXHEC-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	
Cc1ncnc2[nH]ccc12	44832045	QWIAHMVNMONKCU-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
N[C@H]1CCCCC1(F)F	51971844	KATJLSLKDKAWTG-YFKPBYRVSA-N	135.157	1.523	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)c(OC)c1N	66325689	XVLLLUHQLBAQGR-UHFFFAOYSA-N	195.218	1.372	0	50	ADAA	
CC(C)(C)NC(=O)c1ccc[nH]1	71791119	CWSXLMHGJDKOQK-UHFFFAOYSA-N	166.224	1.543	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccc1N	74938012	TUQBDQPPBVABFN-VOTSOKGWSA-N	177.203	1.455	0	50	ADAA	
CCc1cccc2c1NC(=O)C2	81170879	PGSRQDDORRHHFB-UHFFFAOYSA-N	161.204	1.744	0	50	ADAA	in-vitro
COC(=O)[C@@]12C[C@H]3C[C@@H](C1)N[C@H](C3)C2	103526663	UQCPWEIVJPQQNI-WJILXUHTSA-N	195.262	1.080	0	50	ADAA	
COC(=O)c1ccn(C(F)F)n1	114109571	UJCVCPISHPLHNC-UHFFFAOYSA-N	176.122	1.065	0	50	ADAA	
CCOC(=O)[C@H](C)N1CCC[C@@H](C)C1	166026552	GKPBXOVUKKLFKG-ZJUUUORDSA-N	199.294	1.670	0	50	ADAA	
NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1	168571477	PSNZIBUFOWMWIV-RKDXNWHRSA-N	179.194	1.415	0	50	ADAA	
Cc1cc(CCN)c2cn[nH]c2c1	212629519	FSCPBELEGJHTCW-UHFFFAOYSA-N	175.235	1.373	0	50	ADAA	
C[C@]1(c2cccc(N)c2)COC(=O)N1	257846623	NUJCRMDYLBNUCW-SNVBAGLBSA-N	192.218	1.224	0	50	ADAA	
CCCCCn1cnc(N)c1	685951155	NDYUDIMFWQDCLF-UHFFFAOYSA-N	153.229	1.656	0	50	ADAA	
NC[C@@]1(CO)C[C@@H]2CCC[C@@H]2C1	1857779400	MKIDCPDAGGQJAM-MYJAWHEDSA-N	169.268	1.134	0	50	ADAA	
Clc1ccccc1N1CCNCC1	15872	PWZDJIUQHUGFRJ-UHFFFAOYSA-N	196.681	1.750	0	50	ADAA	biogenic,in-vivo
[O-][n+]1ccc(Br)cc1	51190	ZRXLKDCFWJECNO-UHFFFAOYSA-N	173.997	1.083	0	50	ADAA	in-vitro
CN(C)c1cccc(CN)c1	153938	SJIFOHPZHHKGLQ-UHFFFAOYSA-N	150.225	1.211	0	50	ADAA	in-vitro
CSc1cnccn1	156980	KBPBOWBQRUXMFV-UHFFFAOYSA-N	126.184	1.199	0	50	ADAA	endogenous,in-man
COc1cccc(N)c1	157531	NCBZRJODKRCREW-UHFFFAOYSA-N	123.155	1.277	0	50	ADAA	in-vitro
Fc1cccc(F)c1	388529	UEMGWPRHOOEKTA-UHFFFAOYSA-N	114.094	1.965	0	50	ADAA	in-vitro
O=C(O)Cc1cccc(F)c1F	409281	UXSQXUSJGPVOKT-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	in-vitro
Nc1ccnn1Cc1ccccc1	807913	CJDYNUBRSBSSJU-UHFFFAOYSA-N	173.219	1.514	0	50	ADAA	in-vitro
CCOC(=O)CCCCC(=O)O	1648296	UZNLHJCCGYKCIL-UHFFFAOYSA-N	174.196	1.195	0	50	ADAA	in-vitro
CCC(CC)C(=O)NC	1734075	ONLWPHANFDORGA-UHFFFAOYSA-N	129.203	1.169	0	50	ADAA	
CC[C@H](O)C(C)C	2034718	ISTJMQSHILQAEC-LURJTMIESA-N	102.177	1.413	0	50	ADAA	in-vitro
Cc1cc(Br)n[nH]1	5490441	SVRPUGWCOWUQOY-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	in-vitro
N[C@@H](c1cccnc1)C1CC1	17786905	FSWNPAICGSWQJU-SECBINFHSA-N	148.209	1.491	0	50	ADAA	in-vitro
Nc1cccc2c1CCO2	38276342	RWPLKRGISDOAAG-UHFFFAOYSA-N	135.166	1.204	0	50	ADAA	
CN[C@H]1Cc2ccccc2O[C@H]1C	60023045	XZVYFMLXHXGBLL-WPRPVWTQSA-N	177.247	1.598	0	50	ADAA	
Clc1n[nH]c(C2CC2)n1	61714993	VSIVEKRHRRGFPK-UHFFFAOYSA-N	143.577	1.336	0	50	ADAA	in-vitro
CC1(C)CCc2c(n[nH]c2C(=O)O)C1	91366520	OMXGCIRFKLMDNE-UHFFFAOYSA-N	194.234	1.623	0	50	ADAA	in-vitro
OCC1CCN(c2cccnc2)CC1	95830319	BFPMCGAGLJMXLS-UHFFFAOYSA-N	192.262	1.290	0	50	ADAA	
CC(=O)O[C@@H]1CCN[C@H]2CCC[C@H]21	230289378	ACICKIWJODIZNP-KXUCPTDWSA-N	183.251	1.080	0	50	ADAA	
C[C@]1(C(=O)O)CC(C(F)(F)F)=NO1	235748316	DDFMMMCAXOSEAT-RXMQYKEDSA-N	197.112	1.168	0	50	ADAA	
CC(=O)OC[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	253490544	JCEUPGJHGJZUHO-OLBMDAGTSA-N	190.242	1.307	0	50	ADAA	
Cc1nsc(N2C[C@@H](C)[C@@H]2C)n1	408524737	YNGSXVIKAZZVHV-RITPCOANSA-N	183.280	1.691	0	50	ADAA	
CNC[C@]12CCC[C@H]1OCC2	675055687	ZJXOXHJEAAOCHL-RKDXNWHRSA-N	155.241	1.165	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)CCS[C@H]1C	958527739	GAYRICAXEMTGSO-XHNCKOQMSA-N	189.324	1.370	0	50	ADAA	
Cc1cc(C(N)=O)c(C(F)(F)F)o1	113362	NXCKENOPYUWPSU-UHFFFAOYSA-N	193.124	1.706	0	50	ADAA	
COc1ccc(O)c(C(C)=O)c1	160317	MLIBGOFSXXWRIY-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	biogenic
Cc1c2ccccc2cc[n+]1C	1685107	AJUWFPYSMJNTEP-UHFFFAOYSA-N	158.224	1.973	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(CO)c1	1730696	WIXYDGUCWPQDPW-UHFFFAOYSA-N	165.192	1.137	0	50	ADAA	in-vitro
CCNC[C@@H](O)c1cccc(O)c1	2040149	SQVIAVUSQAWMKL-SNVBAGLBSA-N	181.235	1.035	0	50	ADAA	in-man
NNc1ccccc1OC(F)(F)F	2546190	DNOYOQWVIBGWPG-UHFFFAOYSA-N	192.140	1.871	0	50	ADAA	in-vitro
CC(=O)CSc1nc(C)cc(C)n1	3077798	BRXZVEDIAJUHAC-UHFFFAOYSA-N	196.275	1.775	0	50	ADAA	
Cc1ccc(F)nc1	4255973	AOSOZARHUJMBLZ-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
CCCNC[C@@H]1CCCO1	4992642	IKOSVGABACUJCD-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
COc1ncc(C=O)cc1F	15684385	BKATVSAQJLGKJC-UHFFFAOYSA-N	155.128	1.042	0	50	ADAA	
CCN(CC)C(=O)c1coc(C)n1	22538282	NLDARBKAGNVNPO-UHFFFAOYSA-N	182.223	1.465	0	50	ADAA	
CC(=O)c1ccc2[nH]ncc2c1	31893117	WYLOAPVBIBQLJT-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](N)CC(C)(C)F	34563790	MJEBOMLXSMSDDI-LURJTMIESA-N	177.219	1.015	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cc(F)c1N	37475414	UZQBFUJQVJXUCQ-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	
CC(C)N(CCN)Cc1ccccc1	38916556	JHXBPQUKAFQZCE-UHFFFAOYSA-N	192.306	1.856	0	50	ADAA	
CN[C@@H](C)C(=O)c1ccccc1OC	41610748	JKVDLNRJQFVERN-QMMMGPOBSA-N	193.246	1.486	0	50	ADAA	in-vitro
C/C1=C/[C@@H]2C(=O)N[C@H]2/C=C\C=C/C1	71785447	HFUTVQMAIXIQOP-CRPPWEQLSA-N	175.231	1.563	0	50	ADAA	
CC(C)(C)c1ncc[nH]c1=O	156241199	YXUPXUSZVZZXRI-UHFFFAOYSA-N	152.197	1.067	0	50	ADAA	
O=C(O)c1cccc(CCCCO)c1	204941270	DOGNGMMUYIBREE-UHFFFAOYSA-N	194.230	1.700	0	50	ADAA	
COc1cc(O)c(C(F)(F)F)cn1	238388741	SNNACNXZJRBVPK-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
CC1(C)CN(c2cccc(N)c2)C1=O	1775954930	YSNIYPONMTWRGN-UHFFFAOYSA-N	190.246	1.642	0	50	ADAA	
CC[C@H](N)Cc1ccc(C)c(O)c1	56469	ZPDWHORJHVKVPL-JTQLQIEISA-N	179.263	1.980	0	50	ADAA	
COC(OC)(OC)c1ccccc1	388408	IECKAVQTURBPON-UHFFFAOYSA-N	182.219	1.736	0	50	ADAA	
CNc1cccc(N)c1	395228	DYNWNNKAUGBOOZ-UHFFFAOYSA-N	122.171	1.311	0	50	ADAA	in-vitro
O=S1(=O)C=C[C@@H](c2ccccc2)C1	1236546	GMEWRVSTRDCOQR-SNVBAGLBSA-N	194.255	1.712	0	50	ADAA	in-vitro
CNC1CCCCCC1	1713244	LRXSDHDEISIWQB-UHFFFAOYSA-N	127.231	1.929	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)CCCN2	2571284	ARNALYPZOYPNAF-UHFFFAOYSA-N	177.203	1.743	0	50	ADAA	in-vitro
Cc1ccc(F)c(C(=O)O)c1F	2574947	QZIVNVIPFGKDQE-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
CNC(=S)N(O)c1ccccc1C	3098199	NYKVURPECNYZHI-UHFFFAOYSA-N	196.275	1.695	0	50	ADAA	
NCc1cc(-c2ccco2)on1	3880857	IKOFHZGPFRNEQZ-UHFFFAOYSA-N	164.164	1.393	0	50	ADAA	in-vitro
Cc1cc(-c2ccccc2)n[nH]c1=O	5425020	HNZITGUYCFHIMD-UHFFFAOYSA-N	186.214	1.745	0	50	ADAA	
O=Cc1cn(CCO)c2ccccc12	9239683	LYRDUFLGAALSOJ-UHFFFAOYSA-N	189.214	1.446	0	50	ADAA	
COc1cc(F)c(F)cc1CN	12359197	LZSNRJCSFRPZSW-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
c1cncc(OC[C@H]2CCCNC2)c1	14631310	QNXJEYATOQEFBE-JTQLQIEISA-N	192.262	1.460	0	50	ADAA	in-vitro
c1ccc(O[C@@H]2CCNC2)cc1	14632079	SKHPQIQATRHESG-SNVBAGLBSA-N	163.220	1.427	0	50	ADAA	in-vitro
C[C@@H](CO)N1CCC[C@@H](C)C1	15635676	IVFMCLNSQCOKJU-BDAKNGLRSA-N	157.257	1.099	0	50	ADAA	in-vitro
Cc1ccc([C@@H]2OCCN2C)cc1	33856848	MTIVTOZQHVJMAK-NSHDSACASA-N	177.247	1.956	0	50	ADAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CO2	34227165	UETGVFOVBKMLPQ-YUMQZZPRSA-N	199.250	1.395	0	50	ADAA	
Cn1cnc2ccc(C(=O)O)cc21	40448414	GKPKZMOUMKZJSM-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	
Nc1nc(N2CCCCC2)cs1	57270633	FTKJQDSMWDGLQF-UHFFFAOYSA-N	183.280	1.716	0	50	ADAA	
CCOC(=O)c1cc(OCC)ccn1	66327911	LJXADWCGSBYCDC-UHFFFAOYSA-N	195.218	1.657	0	50	ADAA	
CC(C)(C)[C@@H]1C[C@@H](O)CC[C@@H]1O	71773318	NXDRNDWUEXQXFV-YIZRAAEISA-N	172.268	1.554	0	50	ADAA	
Cc1cc2nc(Cl)ccn2n1	72482107	CFBYPOBAHXWIFK-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
CC1(C)CCC(=O)CC1=O	100019159	PLGPBTCNKJQJHQ-UHFFFAOYSA-N	140.182	1.335	0	50	ADAA	in-vitro
O=C(O)/C=C/c1cccc2c1OCC2	116462145	KDOYLWCEHVDCEO-SNAWJCMRSA-N	190.198	1.719	0	50	ADAA	
CC(=O)c1cnn(-c2ccccc2)n1	158334275	UKGZSRRTSPMNBH-UHFFFAOYSA-N	187.202	1.470	0	50	ADAA	
N[C@H]1CC[C@@H](Nc2ccccn2)CC1	238689585	QQJKATBTUNOFBF-MGCOHNPYSA-N	191.278	1.763	0	50	ADAA	in-vitro
C=CC(=O)N[C@@H](CC)[C@@H]1CCCCO1	1353216743	VHEQDPLVSXVGHP-UWVGGRQHSA-N	197.278	1.636	0	50	ADAA	
N[C@@]12CCCCC[C@H]1OCC2	1535543927	ZPKQPXJAOVBOEU-RKDXNWHRSA-N	155.241	1.437	0	50	ADAA	
O=C(O)[C@]12CCC[C@H]1C2(F)F	1772715705	SRBHXVYJADAQOA-XINAWCOVSA-N	162.135	1.506	0	50	ADAA	
CO[C@]1(c2ccccc2)CCC(=O)O1	2332924333	SGJZIUDMYFBWGZ-LLVKDONJSA-N	192.214	1.823	0	50	ADAA	
O=C1C=CC(=O)N1c1ccc(F)cc1	67093	SBKKXWSZVVDOLR-UHFFFAOYSA-N	191.161	1.255	0	50	ADAA	in-vitro
c1cc(CNC[C@H]2CCCO2)ccn1	266009	PPTBAWQVKOPXIY-LLVKDONJSA-N	192.262	1.350	0	50	ADAA	in-vitro
CCOc1ccnc(N)c1	332011	SCZJIUALOQFDEW-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
COc1ccc(CCO)cc1OC	406990	SRQAJMUHZROVHW-UHFFFAOYSA-N	182.219	1.239	0	50	ADAA	in-vitro
Cc1ccc(O)c(C=O)c1	1632715	ILEIUTCVWLYZOM-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
Nc1c(F)c(F)nc(F)c1Cl	2167052	IJGMBUFHHBUVNG-UHFFFAOYSA-N	182.532	1.735	0	50	ADAA	in-vitro
Cc1ccc(F)c(C=O)c1	2389336	QAWILFXCNRBMDF-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
COc1ccc2c(c1)OCCC2=O	3898896	DISYDHABSCTQFK-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	in-vitro
CNCc1c(C)nc2ccccn12	4262688	RDOSBGVNNQNNAV-UHFFFAOYSA-N	175.235	1.362	0	50	ADAA	
O=C(O)c1cc2c([nH]1)CCCC2	4893016	NYZDHGPFNPXPCM-UHFFFAOYSA-N	165.192	1.592	0	50	ADAA	in-vitro
COc1cccc(OCCCN)c1	4997824	KZLHWRUQUSVISJ-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
O=Cc1c[nH]c2cccc(C(=O)O)c12	11919633	GLURRHBQBOQINO-UHFFFAOYSA-N	189.170	1.679	0	50	ADAA	biogenic,in-vitro
CCc1ccc(C(N)=S)cc1	13636428	YWXLHZFMEVVUGY-UHFFFAOYSA-N	165.261	1.883	0	50	ADAA	in-vitro
O=C(O)C(Cl)(Cl)C(F)(F)F	14628880	OEOQSGPFZFSHBS-UHFFFAOYSA-N	196.939	1.807	0	50	ADAA	in-vitro
O=C1CCN(c2ccccc2)C1	15635607	GTZAZJLKSXIJOF-UHFFFAOYSA-N	161.204	1.466	0	50	ADAA	
C[C@H](N)CN1CCc2ccccc2C1	19852384	KUENUWACNZYNKC-JTQLQIEISA-N	190.290	1.392	0	50	ADAA	in-vitro
CN(C)c1nsc(Cl)n1	34361496	CUTXHPVVEVMARX-UHFFFAOYSA-N	163.633	1.258	0	50	ADAA	in-vitro
CC[C@@H]1CCCNCC1	35359194	TVTNCZUWGNRIOC-MRVPVSSYSA-N	127.231	1.786	0	50	ADAA	in-vitro
NC(=O)c1cc2c(s1)CCCC2	36962702	MDTDPEHJGYVJHS-UHFFFAOYSA-N	181.260	1.726	0	50	ADAA	
O[C@@H](c1ccccc1)C(F)F	39348692	XOYZGEQHDLLDHZ-ZETCQYMHSA-N	158.147	1.985	0	50	ADAA	in-vitro
OCCCCc1cccnc1	39644661	GPJCBIYBTLQPQG-UHFFFAOYSA-N	151.209	1.397	0	50	ADAA	in-vitro
O=C(O)CCOCc1ccccc1F	57937735	QWYXMVXAKGMPOI-UHFFFAOYSA-N	198.193	1.817	0	50	ADAA	
C[C@]12C[C@@H](O)C=C[C@@]1(C)C2	71785576	VAYICGRPGWXKOH-XHNCKOQMSA-N	138.210	1.724	0	50	ADAA	
CC1=Nc2ncccc2C1	72231265	ZZUGRLSUBKFUPM-UHFFFAOYSA-N	132.166	1.730	0	50	ADAA	
CC(=O)c1ccc(F)cn1	82046932	VSPHPRHMHNAYBJ-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
Brc1cc2cncnc2[nH]1	84312053	PAQBLFIGIQEOSZ-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	
FC1(F)CCC12CNC2	91305857	NZYYXJQEQOFFFW-UHFFFAOYSA-N	133.141	1.005	0	50	ADAA	in-vitro
Nc1nc2c(N)cc(F)c(F)c2o1	97757444	MAWZVRFTPHCEMI-UHFFFAOYSA-N	185.133	1.270	0	50	ADAA	
NC(=O)C[C@@H]1C[C@@H]2CC[C@H]1C2	101084734	ISSWXMLAKJICEO-CSMHCCOUSA-N	153.225	1.298	0	50	ADAA	
Cc1cccc(C2(CO)COC2)c1	198856478	JHHLBCNREXNAPI-UHFFFAOYSA-N	178.231	1.255	0	50	ADAA	
CCCNc1nc(C)nc(C)n1	200313128	XRWYQQOKBAYCAP-UHFFFAOYSA-N	166.228	1.310	0	50	ADAA	
CCCC(=O)NCCc1ccon1	388780619	JKPMQFZSISGLDY-UHFFFAOYSA-N	182.223	1.133	0	50	ADAA	
COc1ccc(NC(C)=O)cc1	142828	XVAIDCNLVLTVFM-UHFFFAOYSA-N	165.192	1.654	0	50	ADAA	biogenic,in-vitro
CC(C)(C)OC(=O)N1CCC(=O)CC1	154062	ROUYFJUVMYHXFJ-UHFFFAOYSA-N	199.250	1.586	0	50	ADAA	in-vitro
Cn1c(=O)sc2ccccc21	336618	LSMMRJUHLKJNLR-UHFFFAOYSA-N	165.217	1.600	0	50	ADAA	in-vitro
Clc1ccnc(Cl)n1	1571020	BTTNYQZNBZNDOR-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
COc1cc(C=O)cc(O)c1OC	2539361	NVLTWXMZECWWPC-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	biogenic,in-vitro
CCNCc1cn(CC)nc1C	2552534	SESCICPBCSPNEH-UHFFFAOYSA-N	167.256	1.321	0	50	ADAA	in-vitro
Cn1nc(C=O)c2ccccc21	4277249	KYDLGYCLCFKUHY-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COCc1ccc(OC)cc1	4783217	RSOYRXBYZFBWFS-UHFFFAOYSA-N	152.193	1.842	0	50	ADAA	
NCCCc1ccc(F)cc1	4992617	IIFDQESZTDBKEM-UHFFFAOYSA-N	153.200	1.717	0	50	ADAA	
CN(C)C[C@H]1CCCCCC1=O	5119320	YPFNKXNACFGYHG-SECBINFHSA-N	169.268	1.697	0	50	ADAA	
O=C(O)[C@@H]1CCCN1Cc1ccco1	8699081	XXBKDCCAYJJCBB-VIFPVBQESA-N	195.218	1.329	0	50	ADAA	
c1ccc(NC2CCNCC2)cc1	15442059	LKRMTUUCKBQGFO-UHFFFAOYSA-N	176.263	1.851	0	50	ADAA	in-vitro
Cc1cccc([C@H](C(=O)O)N(C)C)c1	16745280	QBABJNHFWCOFLW-SNVBAGLBSA-N	193.246	1.682	0	50	ADAA	in-vitro
Nc1ccccc1CN1CCCC1=O	19398962	GHAXVPOXZNZZDD-UHFFFAOYSA-N	190.246	1.391	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CC[C@H]2N	19810462	GPCQIJHZALEOMP-SNVBAGLBSA-N	147.221	1.941	0	50	ADAA	in-vitro
CC(C)c1cnc(N)nc1	21301164	YKVWHWNSINXNPF-UHFFFAOYSA-N	137.186	1.182	0	50	ADAA	in-vitro
Clc1nc2c([nH]1)CCCC2	22126212	XSQBUKGVVNZCRS-UHFFFAOYSA-N	156.616	1.942	0	50	ADAA	
C1=CC[C@@H](CN2CCOCC2)CC1	23550021	KPKYRRUPHUATDQ-LLVKDONJSA-N	181.279	1.675	0	50	ADAA	
CCN(CC)C[C@@H](C)C(=O)OC	33506149	LIERAMMEIVRHCW-MRVPVSSYSA-N	173.256	1.137	0	50	ADAA	
O=C1CC(=O)[C@H]2CC=CC[C@H]12	34133149	DCLCESIIRIWAOV-BQBZGAKWSA-N	150.177	1.111	0	50	ADAA	
CCOCCC(=O)OC(C)(C)C	34375876	NJXYCURSNHJZIE-UHFFFAOYSA-N	174.240	1.755	0	50	ADAA	
CNNc1ccccc1	39953629	DHLFKRNCGLBPRR-UHFFFAOYSA-N	122.171	1.233	0	50	ADAA	
O=Cc1cc(F)nc(N2CCCC2)c1	39961266	QRFXSOBPZHNTNH-UHFFFAOYSA-N	194.209	1.633	0	50	ADAA	
C[C@@]1(C(=O)O)C[C@H]2CCCC[C@H]2N1	44138590	WBAFZRWAQJBNFG-MRTMQBJTSA-N	183.251	1.382	0	50	ADAA	in-vitro
Nc1nc(-c2cnccn2)cs1	44548470	ALNOTRTXCBNEIG-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2ncc(F)cc12	44712677	SDFAOMSNGRJZID-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	
O=COCCCCCCCOC=O	45070151	RDIKNDQYKWYAHJ-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	
COc1cc(C=O)c(F)cc1F	90525572	UHJQBMHEDSFVHM-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
COc1ccc(C)c(F)c1O	147079040	RLTXIRVAMBPZMC-UHFFFAOYSA-N	156.156	1.848	0	50	ADAA	
CCc1oc(C(=O)O)cc1C(=O)OC	170620399	QOQSZLGLNAOSHU-UHFFFAOYSA-N	198.174	1.327	0	50	ADAA	in-vitro
COc1ccc(CN)c(F)c1OC	212048535	VHXQGWDHHFVHJX-UHFFFAOYSA-N	185.198	1.302	0	50	ADAA	
C[C@H]1C=C(C(F)(F)F)CCN1	214472895	HOYONCOQYXZYIQ-YFKPBYRVSA-N	165.158	1.857	0	50	ADAA	
C[C@@H]1CCCN([C@H]2C[C@@H](C)OC2=O)C1	229710797	QJXFTROFYOAUJY-BBBLOLIVSA-N	197.278	1.422	0	50	ADAA	
Cc1ccc(F)c(F)c1C(=O)O	238490123	FNSPXPNNYPCQFR-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
O=Cc1c[nH]c2cnc(Cl)nc12	238571691	OBOIGOYVUWRRFS-UHFFFAOYSA-N	181.582	1.424	0	50	ADAA	
N[C@@H]1CCc2ccc3c(c21)CCO3	238591884	CVYMQJCVLWAMMZ-SECBINFHSA-N	175.231	1.568	0	50	ADAA	
C=CC(=O)N1CCOC2(CCCC2)C1	848979110	CLFAOCMGZPZDRM-UHFFFAOYSA-N	195.262	1.344	0	50	ADAA	
C[C@@H](N)Cc1ccc2c(c1)OCO2	741	NGBBVGZWCFBOGO-SSDOTTSWSA-N	179.219	1.305	0	50	ADAA	biogenic,world
C[C@H](C(=O)O)n1nnc2ccccc21	192746	MCHYXZGLOIXABY-ZCFIWIBFSA-N	191.190	1.077	0	50	ADAA	in-vitro
COc1cc2c(cc1C=O)OCO2	194086	NCIYDDIPUGCVKX-UHFFFAOYSA-N	180.159	1.236	0	50	ADAA	aggregator,in-vitro
Brc1cn[nH]c1	967315	WVGCPEDBFHEHEZ-UHFFFAOYSA-N	146.975	1.172	0	50	ADAA	in-vitro
O=Cc1cnc(Cl)s1	1392611	PKCBQQXHFIDIIG-UHFFFAOYSA-N	147.586	1.609	0	50	ADAA	in-vitro
OCC(F)(F)C(F)(F)F	1693868	PSQZJKGXDGNDFP-UHFFFAOYSA-N	150.046	1.176	0	50	ADAA	in-vitro
CCC/C=C/CO	1726893	ZCHHRLHTBGRGOT-SNAWJCMRSA-N	100.161	1.335	0	50	ADAA	endogenous,in-man
CC(C)=CCC(=O)O	1846597	CQJHAULYLJXJNL-UHFFFAOYSA-N	114.144	1.427	0	50	ADAA	in-vitro
CC(C)[C@H](C)O	2034503	MXLMTQWGSQIYOW-YFKPBYRVSA-N	88.150	1.023	0	50	ADAA	endogenous,in-man
CC[C@](C)(O)C1CC1	2048647	SHRBLGWQGLJAOG-ZETCQYMHSA-N	114.188	1.557	0	50	ADAA	
c1csc([C@H]2CCCCN2)n1	2534023	ILFOGJAUBNLBDZ-SSDOTTSWSA-N	168.265	1.958	0	50	ADAA	in-vitro
Cc1c(F)cccc1C=O	2545347	HSUCYMJBFHBMTB-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
CC(=O)c1ccc(C=O)s1	2566479	ISGDPVVLVWQENT-UHFFFAOYSA-N	154.190	1.763	0	50	ADAA	in-vitro
C[C@H](Oc1ccc(F)cc1)C(=O)O	2581484	WIVLMXDHGGRLMP-LURJTMIESA-N	184.166	1.678	0	50	ADAA	in-vitro
Cc1cc(N)c2c(n1)N(C)CCC2	4834520	RSNWKPGHDZIJSR-UHFFFAOYSA-N	177.251	1.355	0	50	ADAA	
CN1C(=S)Oc2ccccc2[C@H]1O	6792362	ROMQLVBDUUGDGK-MRVPVSSYSA-N	195.243	1.287	0	50	ADAA	
NCc1cc(F)ccc1Cl	12359293	IGFBMQSUHFQVFE-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
COC(=O)CCc1cccnc1	12360008	FQRRQPZYIYAPAV-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	in-vitro
Fc1cccc(OC2CCNCC2)c1	13483566	ADUCMSHWWWCKEK-UHFFFAOYSA-N	195.237	1.957	0	50	ADAA	in-vitro
Nc1nc(N)c(-c2ccccc2)s1	17299272	UPOYFZYFGWBUKL-UHFFFAOYSA-N	191.259	1.975	0	50	ADAA	in-man
CN(CCC(=O)O)c1ccccc1F	20133751	VVZDLFHIBANVHD-UHFFFAOYSA-N	197.209	1.737	0	50	ADAA	in-vitro
NCc1nc(-c2cccc(F)c2)no1	20216368	IMPZJQKVXUVXRN-UHFFFAOYSA-N	193.181	1.334	0	50	ADAA	
CNc1ncccc1Br	34551106	LXCXEEQZSDKPKQ-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
Nc1cc2c(cc1N)CCC2	39147469	IQOUJLNQAHTBBG-UHFFFAOYSA-N	148.209	1.340	0	50	ADAA	
CC[C@@H](N)C(F)(F)F	40151429	PKAILYMPWXXBJS-GSVOUGTGSA-N	127.109	1.286	0	50	ADAA	in-vitro
NCCCc1c(F)cccc1F	43559354	MEORPDCIWSZWLU-UHFFFAOYSA-N	171.190	1.856	0	50	ADAA	
CC1(C)CCC(=O)[C@H]2O[C@H]21	44495144	FUQGQRHDOMRUAA-RNFRBKRXSA-N	140.182	1.143	0	50	ADAA	
Cc1ncc(O)cc1Cl	95761979	UOTFASKFEUWXOQ-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
C[C@@H](O)c1c(Cl)ncnc1Cl	113544593	VHPCRQZVRSYZNF-GSVOUGTGSA-N	193.033	1.837	0	50	ADAA	
CC(C)(O)c1ccc(C(=O)O)c(F)c1	142995499	DTLJHJFPFYANOS-UHFFFAOYSA-N	198.193	1.751	0	50	ADAA	
Cc1ccccc1[C@@H]1CNC[C@H]1N	211420032	OAYRXZQFIGUTCS-WDEREUQCSA-N	176.263	1.009	0	50	ADAA	
COC(=O)[C@@H]1CNC[C@H]1C1CCCC1	215490271	KPIUHVBJTRCKNY-VHSXEESVSA-N	197.278	1.185	0	50	ADAA	
FC(F)(F)OCC1CCNCC1	306485938	SENWQXLAFLILTC-UHFFFAOYSA-N	183.173	1.522	0	50	ADAA	
CC(=O)O[C@@H](C)CC/C=C(/C)CO	382601627	PDZZWOWAQQCDOT-RDOCRHDPSA-N	186.251	1.657	0	50	ADAA	
Nc1ccc(C=O)cc1OCCF	725347729	NSXNWRFFEARWIU-UHFFFAOYSA-N	183.182	1.430	0	50	ADAA	
NC[C@@H]1C[C@H](C2CCCCC2)CCN1	757215496	VNGBTOIETVZGDR-NEPJUHHUSA-N	196.338	1.894	0	50	ADAA	
C[C@@H](C(=O)NCC1CC1)n1cccc1	888105009	ULGHJSQCZSTFFR-VIFPVBQESA-N	192.262	1.575	0	50	ADAA	
CC(C)[C@H]1CC(=O)c2nc(N)oc2C1	1800414521	RRKPOYHVAPJVMT-LURJTMIESA-N	194.234	1.658	0	50	ADAA	
Cc1cc(F)ccc1S(C)(=O)=O	154125	XTECWKSRQPLXSE-UHFFFAOYSA-N	188.223	1.538	0	50	ADAA	in-vitro
COC(=O)c1ccccc1F	166451	QAFJIJWLEBLXHH-UHFFFAOYSA-N	154.140	1.612	0	50	ADAA	in-vitro
COc1cccc(NC(C)=O)c1	171655	OIEFZHJNURGFFI-UHFFFAOYSA-N	165.192	1.654	0	50	ADAA	
N=C(N)Cc1ccccc1	331952	JTNCEQNHURODLX-UHFFFAOYSA-N	134.182	1.165	0	50	ADAA	in-vitro,metabolite
COC(=O)c1cc(C)ccc1N	966797	MDHYFUPTSWXVIA-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
CNCc1ccccc1	1090563	RIWRFSMVIUAEBX-UHFFFAOYSA-N	121.183	1.406	0	50	ADAA	in-vitro
CC[C@]1(O)C[C@H](C)N(C)C[C@@H]1C	1234750	XEOCATJPKSQIPI-GUBZILKMSA-N	171.284	1.488	0	50	ADAA	
O=P(O)(O)c1ccc(Cl)cc1	1591865	MVCIBABYNNIPFI-UHFFFAOYSA-N	192.538	1.143	0	50	ADAA	
C[C@H](N)CCc1ccccc1	1705109	WECUIGDEWBNQJJ-VIFPVBQESA-N	149.237	1.966	0	50	ADAA	in-vitro
CCN(CC)CCCCN	2146716	JILXUIANNUALRZ-UHFFFAOYSA-N	144.262	1.067	0	50	ADAA	in-vitro
Cc1ccc(CN)cc1N	2573846	WNCSDYWOHLQEHM-UHFFFAOYSA-N	136.198	1.036	0	50	ADAA	
C[C@H]1C(=O)Nc2ccccc21	3127695	BBZCPUCZKLTAJQ-ZCFIWIBFSA-N	147.177	1.742	0	50	ADAA	endogenous,in-vitro
c1cc2c3c(c1)ccn3CCNC2	3609938	SCHWVSIGGZUEGI-UHFFFAOYSA-N	172.231	1.745	0	50	ADAA	
Cc1nn(CC(=O)O)c(C)c1Cl	4124643	PSXIFNAQYKUAOF-UHFFFAOYSA-N	188.614	1.238	0	50	ADAA	in-vitro
COc1ccc(-c2cc(N)no2)cc1	4234609	AZNHHXIAWLRXEB-UHFFFAOYSA-N	190.202	1.932	0	50	ADAA	
O=C(O)CC1=CCCCC1	4428785	KDFBPHXESBPHTK-UHFFFAOYSA-N	140.182	1.962	0	50	ADAA	in-vitro
COc1cccc(CCCN)c1	4520796	CMIXSQAFEPGHMA-UHFFFAOYSA-N	165.236	1.587	0	50	ADAA	biogenic,in-vitro
CCC[C@@H](C)N1C[C@@H](C(=O)O)CC1=O	7262897	OEQPHPCHESPSFE-SFYZADRCSA-N	199.250	1.108	0	50	ADAA	in-vitro
Nc1cc(-c2ccncc2)c[nH]c1=O	8673078	RNLQIBCLLYYYFJ-UHFFFAOYSA-N	187.202	1.019	0	50	ADAA	world
COc1cccc([C@H]2CCNC2)c1	19785204	MDZWFRVPKYMLPL-JTQLQIEISA-N	177.247	1.772	0	50	ADAA	in-vitro
COc1ccc2[nH]c(C(=O)O)cc2n1	30678222	BGRTVRRVFGHABF-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
Cc1ccc(CNCCCN)cc1	32919766	WUSFNOHQQLRSCV-UHFFFAOYSA-N	178.279	1.433	0	50	ADAA	in-vitro
N[C@H]1COCO[C@H]1c1ccccc1	34108668	KNURWXWPWSONGI-UWVGGRQHSA-N	179.219	1.059	0	50	ADAA	
COC(=O)c1cn2c(C)cccc2n1	36393750	FUASPVDNMYILNG-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	in-vitro
O=c1c(F)c[nH]cc1Br	66322936	GNXBRKDCLLYOHE-UHFFFAOYSA-N	191.987	1.277	0	50	ADAA	in-vitro
Nc1nc(Br)ccc1O	82046901	JSRWVRYNUHTJOL-UHFFFAOYSA-N	189.012	1.132	0	50	ADAA	in-vitro
O=C(O)c1cn2cccc(F)c2n1	85224504	QRVQMNMTBXGPQA-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	
COC(=O)C1C[C@@H]2[C@@H](C1)C2(F)F	167269741	UEJNIGHPMYGIDX-PHDIDXHHSA-N	176.162	1.451	0	50	ADAA	
CC(C)COc1ccc(O)cn1	204603359	MOLJVBVIZXJELC-UHFFFAOYSA-N	167.208	1.822	0	50	ADAA	
CNc1cnc(Cl)cn1	220207647	YLBICWXKLMCCHS-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	
COC1=N[C@@H]2CCC[C@H]3[C@H]2[C@H]13	247882977	QRHVHDDACUNZEA-LXGUWJNJSA-N	151.209	1.460	0	50	ADAA	
C[C@H]1CCCN([C@H](C)C(=O)N(C)C)C1	336382829	XFGMXWZXBFQKLU-VHSXEESVSA-N	198.310	1.195	0	50	ADAA	
CCC(=O)c1ccc(O)cc1	1890	RARSHUDCJQSEFJ-UHFFFAOYSA-N	150.177	1.985	0	50	ADAA	biogenic,world
O=C(O)CCC(=O)Oc1ccccc1	27667	XISIEQIDFFXZCP-UHFFFAOYSA-N	194.186	1.457	0	50	ADAA	
NNc1ccc(OC(F)(F)F)cc1	56817	GWFWCTYACJWQKP-UHFFFAOYSA-N	192.140	1.871	0	50	ADAA	in-vitro
O=C(O)/C=C/c1ccc(C(=O)O)cc1	74762	HAEJSGLKJYIYTB-ZZXKWVIFSA-N	192.170	1.483	0	50	ADAA	in-vivo
Cc1ccccc1O[C@H](C)C(=O)O	556192	YIGXGYDKDDWZLS-MRVPVSSYSA-N	180.203	1.847	0	50	ADAA	in-vitro
Nc1ccc(C=O)cc1	1677280	VATYWCRQDJIRAI-UHFFFAOYSA-N	121.139	1.081	0	50	ADAA	in-vitro
c1ccn2cccc2c1	2040898	HOBCFUWDNJPFHB-UHFFFAOYSA-N	117.151	1.939	0	50	ADAA	in-vitro
CSCCCCO	2242704	JNTVUHZXIJFHAU-UHFFFAOYSA-N	120.217	1.122	0	50	ADAA	endogenous,in-man
N[C@H](CCO)c1cccc(F)c1	2535241	ZCLXAQLZFPYYQJ-SECBINFHSA-N	169.199	1.208	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCCC1=O	3008596	FGSGHBPKHFDJOP-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
COC[C@@H](C)NCc1ccc(F)cc1	4031083	NDIIJKZDNPQYTK-SECBINFHSA-N	197.253	1.950	0	50	ADAA	in-vitro
CCCCCN1C[C@H](C(=O)O)CC1=O	4235133	FAWVVALMVHIUFV-MRVPVSSYSA-N	199.250	1.110	0	50	ADAA	in-vitro
Cc1ccoc1C	5239577	FJSKXQVRKZTKSI-UHFFFAOYSA-N	96.129	1.896	0	50	ADAA	in-vitro
O=c1[nH]cc(Cl)cc1Cl	8672844	ZICOPWJJZSJEDL-UHFFFAOYSA-N	163.991	1.682	0	50	ADAA	in-vitro
CNCc1cnc2ccccc2c1	12397632	BQGLOBVGXNNQIO-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1C(=O)O	16226823	TTZPGMWNBQKNKX-UHFFFAOYSA-N	180.159	1.206	0	50	ADAA	in-vitro
c1ccc2c3c([nH]c2c1)CNCC3	19418965	CFTOTSJVQRFXOF-UHFFFAOYSA-N	172.231	1.814	0	50	ADAA	endogenous,investigational
CCOC(=O)C1=C(N)CCCC1	19943216	JBZVWABPSHNPIK-UHFFFAOYSA-N	169.224	1.336	0	50	ADAA	in-vitro
C[C@H](O)Cc1ccccn1	20412682	GAMOMPUVNAWKHH-ZETCQYMHSA-N	137.182	1.005	0	50	ADAA	in-vitro
Cc1ccnc(C[C@H](C)O)c1	20412697	AQHQTBJJUXPLMA-QMMMGPOBSA-N	151.209	1.313	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1CCC2=O	34076199	PGGSYJMONFCBEJ-UHFFFAOYSA-N	190.198	1.602	0	50	ADAA	in-vitro
O=C1CCCc2ncsc21	50329708	RENBIQXXBKOXQC-UHFFFAOYSA-N	153.206	1.662	0	50	ADAA	
Brc1ncns1	59138051	UBUUGFLYVXDUPG-UHFFFAOYSA-N	165.015	1.301	0	50	ADAA	in-vitro
CC(C)(C)n1ccc(C(=O)O)c1	59270607	KGTRRTBGDRLPPF-UHFFFAOYSA-N	167.208	1.941	0	50	ADAA	in-vitro
O=Cc1c(Cl)cnc2c1OCCO2	66054438	PSECYSWMKINNMW-UHFFFAOYSA-N	199.593	1.319	0	50	ADAA	in-vitro
COC(=O)c1ncc(N)cc1Cl	75761062	PLZMKCGJVQACFC-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
Nc1ccc(F)c(Br)n1	95835700	WEERYBMHJWEOIU-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
COc1ccccc1N1CCC1=O	164448032	UORWPQHDJKTVNA-UHFFFAOYSA-N	177.203	1.432	0	50	ADAA	
C[C@@]1(c2cc(N)on2)CCCO1	170689239	VKPHPVFVLKNDIO-QMMMGPOBSA-N	168.196	1.282	0	50	ADAA	in-vitro
CC1(C)CC[C@H](CO)CO1	224148032	CPDLBOILZQRZEX-SSDOTTSWSA-N	144.214	1.184	0	50	ADAA	in-vitro
CC[C@H](C)N[C@@H]1CCCC[C@H]1O	229585729	OXRXQNDJSYCGOY-IVZWLZJFSA-N	171.284	1.678	0	50	ADAA	
Cc1c[nH]c2nc(N)ccc12	238557507	WNILXFRBRAMNDF-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	
CC(C)[C@H]1NC(=O)C12CC=CC2	307447359	IZOWYEJBPOAWDA-MRVPVSSYSA-N	165.236	1.477	0	50	ADAA	
CC1(C)Cc2ccc(N)cc2C(=O)N1	521396109	YJLWGOLFKVAHFU-UHFFFAOYSA-N	190.246	1.333	0	50	ADAA	
O=C(O)c1cccc(C2(F)CNC2)c1	1535641662	MXVXZPAAJJAKJF-UHFFFAOYSA-N	195.193	1.153	0	50	ADAA	
Cc1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1	1853585605	JIRPDOZBLRVMPM-XYYAHUGASA-N	174.247	1.930	0	50	ADAA	
O=Cc1c[nH]nc1C(F)F	1857781494	YOPDPXKMBYESFW-UHFFFAOYSA-N	146.096	1.160	0	50	ADAA	
C=CC(=O)N[C@@H]1CCn2cccc2C1	1875366597	OWGRTAWHWSNULA-SECBINFHSA-N	190.246	1.105	0	50	ADAA	
C[C@H](O)CN1CCCCCC1	154430	RHULHUMGLDCWCP-VIFPVBQESA-N	157.257	1.243	0	50	ADAA	in-vitro
C[C@@H](O)c1ccncc1	391918	HVOAMIOKNARIMR-ZCFIWIBFSA-N	123.155	1.135	0	50	ADAA	in-vitro
C[C@](N)(C(=O)O)c1cccs1	1670882	DJXMNZLSBCANRG-SSDOTTSWSA-N	171.221	1.007	0	50	ADAA	in-vitro
CCOC(=O)CCN(CC)CC	1684194	QDISKADULUYVBM-UHFFFAOYSA-N	173.256	1.281	0	50	ADAA	
CCOC(=O)/C=C(\C)N(CC)CC	1718312	MNBAJVZFLPBXPG-CMDGGOBGSA-N	185.267	1.795	0	50	ADAA	
O=Cc1cc(F)cnc1Cl	2384081	IMQFWCDQEAIYJV-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
CCCc1cc(C(N)=O)ccn1	5844530	OGXRHACCPMCVIC-UHFFFAOYSA-N	164.208	1.133	0	50	ADAA	
O=C(O)C(=O)c1ccc(Cl)cc1	6092678	RSAXVDMWQCQTDT-UHFFFAOYSA-N	184.578	1.607	0	50	ADAA	in-vitro
O=c1ccn(Cc2ccccc2)cc1	13662094	BZBBXVLXVOZFRH-UHFFFAOYSA-N	185.226	1.897	0	50	ADAA	
CCCNCC(C)C	14593080	SQGSVBHTFQOZDL-UHFFFAOYSA-N	115.220	1.642	0	50	ADAA	endogenous,in-man
Oc1n[nH]c2cc(F)ccc12	14983479	KBPHAHZMJXVUPU-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
COc1cccc(CN(C)C(=N)N)c1	19090454	XPFLVBBXHILQOQ-UHFFFAOYSA-N	193.250	1.020	0	50	ADAA	
CC(C)Nc1ccnc(Cl)n1	19092992	LTFNDXISRKPGHC-UHFFFAOYSA-N	171.631	1.950	0	50	ADAA	in-vitro
Nc1nc(Cl)ccc1Cl	19907216	URVRCFABAVMFKP-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
CCCCNC(=O)c1coc(C)n1	22606257	IZCSCMOSDPUIFF-UHFFFAOYSA-N	182.223	1.513	0	50	ADAA	
CNCCN1CCc2ccccc2C1	22917868	RJVIYNGDQVKOPD-UHFFFAOYSA-N	190.290	1.264	0	50	ADAA	
CCc1ccc(N)cn1	34171709	ZKPKEODUAJQPCV-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
Oc1cn2ccccc2n1	34343990	WTNULKDCIHSVKN-UHFFFAOYSA-N	134.138	1.040	0	50	ADAA	in-vitro
Cc1cscc1N	38171345	HFOFPDGUBCVRIQ-UHFFFAOYSA-N	113.185	1.639	0	50	ADAA	in-vitro
Nc1ccnc2ccc(C(=O)O)cc12	39083375	ZWKORIJRNJCIJA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
C1C[C@H]2CNC[C@@H]1C2	39205819	CJQNJRRDTPULTL-KNVOCYPGSA-N	111.188	1.006	0	50	ADAA	
COC(=O)C1(Br)CC1	40571973	RESWQIUWQHUEAW-UHFFFAOYSA-N	179.013	1.087	0	50	ADAA	in-vitro
Oc1nc(Br)cs1	44118821	ARYKMMSOJGVGNL-UHFFFAOYSA-N	180.026	1.611	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2CC[C@H]2[C@H]2C[C@@H]12	71785325	FZONAWCJWIMFPG-OZRXBMAMSA-N	124.183	1.023	0	50	ADAA	
COC(=O)c1c[nH]c2cnccc12	77031804	WLVQYRDGALHYAR-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
O=c1[nH]c2cc(Cl)ccc2o1	84843283	TZFWDZFKRBELIQ-UHFFFAOYSA-N	169.567	1.775	0	50	ADAA	fda
CCCC/C(N)=C/C(=O)OCC	117669369	SKOURRNNESBPHU-FPLPWBNLSA-N	171.240	1.582	0	50	ADAA	
Cc1ccc(C=O)c(O)c1F	149919244	FDXZSIKBMZCPKI-UHFFFAOYSA-N	154.140	1.652	0	50	ADAA	
C[C@H](N)[C@@]12CCCC[C@@H]1C2	257969780	IBGQFOMTASFTPY-YIZRAAEISA-N	139.242	1.914	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)C[C@H](N)C(F)(F)F	521402106	YUCFYPLAIDETEB-UHNVWZDZSA-N	199.172	1.377	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@H](C)O[C@H]1C	686362191	OPCMMCZIURSEQB-CIUDSAMLSA-N	183.251	1.102	0	50	ADAA	
C=CC(=O)NCC1C[C@@H](C)O[C@H](C)C1	724282262	NFPZFJUQGONTCI-RKDXNWHRSA-N	197.278	1.492	0	50	ADAA	
O=Cc1cc2c(c(C(=O)O)c1)OCC2	1775954751	FPBOPZLBMYCNNO-UHFFFAOYSA-N	192.170	1.132	0	50	ADAA	
CC(=O)N1CC[C@@H](N(C)C)CC12CC2	1875290333	UDARIERSGAYPPV-SNVBAGLBSA-N	196.294	1.092	0	50	ADAA	
C/C(=C/C(=O)O)C(F)(F)F	155863	QRRCTLYMABZQCS-IHWYPQMZSA-N	154.087	1.580	0	50	ADAA	
COc1cc(CN)cc(OC)c1	389606	YGZJTYCCONJJGZ-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
Cc1cc(Cl)n2ncnc2n1	390840	NOIPEBKPGPZXNR-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	
CC(C)NC[C@@](C)(O)c1ccccc1	392707	PTOQHMDUZFGLGH-GFCCVEGCSA-N	193.290	1.892	0	50	ADAA	
O=C1CCCc2occc21	403223	DXWQOYPYNPSVRL-UHFFFAOYSA-N	136.150	1.799	0	50	ADAA	in-vitro
CCC(=O)Nc1cccc(N)c1	404200	VGDKCRMZIWPMPW-UHFFFAOYSA-N	164.208	1.617	0	50	ADAA	
Cc1cc2[nH]ncc2cc1N	1395975	VAFXGOUJAXXPOQ-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Nc1nc(Nc2ccccc2)n[nH]1	1575013	SFXBTXYONCDQJY-UHFFFAOYSA-N	175.195	1.131	0	50	ADAA	
CCOCC(OCC)OCC	1690983	VNSJUZIHZNZLKM-UHFFFAOYSA-N	162.229	1.422	0	50	ADAA	
CCCCCC[C@H](O)CO	2039905	AEIJTFQOBWATKX-QMMMGPOBSA-N	146.230	1.310	0	50	ADAA	in-vitro
COC(=O)c1ccnc(Cl)c1N	2525014	KSZMBXHYSQDICN-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	
COC(=O)c1cccc(C=O)c1	2556341	UVSBCUAQEZINCQ-UHFFFAOYSA-N	164.160	1.286	0	50	ADAA	in-vitro
O=C(O)[C@H]1Cc2cc(Cl)ccc2O1	4218271	DVOUUBIBLOOFKC-MRVPVSSYSA-N	198.605	1.728	0	50	ADAA	in-vitro
C[C@H](N)[C@@H](O)c1ccc(Cl)cc1	4240143	LTOCGMHUCZEAMG-IMTBSYHQSA-N	185.654	1.721	0	50	ADAA	
CCc1nc2cc(N)ccc2n1C	4944084	QCMZNESQQDSNIH-UHFFFAOYSA-N	175.235	1.718	0	50	ADAA	
CCCCC[C@H](O)CCO	5820872	DCTMXCOHGKSXIZ-QMMMGPOBSA-N	146.230	1.310	0	50	ADAA	endogenous,in-man
CCCOC(=O)[C@@H](C)CC	5835459	TZFQMSDUSOTCJC-ZETCQYMHSA-N	144.214	1.986	0	50	ADAA	
Nc1ncc(-c2ccccc2)[nH]1	12404725	NODFMZCEEBQXME-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
Fc1cccc(CN2CCOCC2)c1	19635171	CDBLCTFHNBQXJS-UHFFFAOYSA-N	195.237	1.658	0	50	ADAA	
O=C1CCc2cnccc21	25923356	KHWHYHFZHBCYDB-UHFFFAOYSA-N	133.150	1.211	0	50	ADAA	in-vitro
NC1CCN(C[C@H]2CC=CCC2)CC1	45630706	IFDXHDOCXPKDDX-NSHDSACASA-N	194.322	1.766	0	50	ADAA	in-vitro
Cc1cc(NC(=S)NN)ccc1F	61119329	YUVWWJSGGXQAOT-UHFFFAOYSA-N	199.254	1.294	0	50	ADAA	
OCc1n[nH]c2ccc(Cl)cc12	71261638	YBUIOIPQDAOQHA-UHFFFAOYSA-N	182.610	1.709	0	50	ADAA	
O=C1C[C@@H](C2CCCCC2)CN1	85134251	PWSUQCRPENFXDF-SECBINFHSA-N	167.252	1.703	0	50	ADAA	in-vitro
Nc1ccc(C2COC2)cc1	96024091	FPKSWQFAXUXUJX-UHFFFAOYSA-N	149.193	1.383	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12	104299426	ALGYNBXGDXXSEN-QQGCVABSSA-N	124.183	1.023	0	50	ADAA	
COC(=O)Cc1ccc(C)nc1	140411004	MXKHNJKVQCNCSH-UHFFFAOYSA-N	165.192	1.106	0	50	ADAA	
O=C(O)C1([C@@H]2CCCCO2)CC1	219427294	RQEJBFRICYDUOH-ZETCQYMHSA-N	170.208	1.420	0	50	ADAA	
CCN(CC)[C@@H](C)[C@H]1CCNC1	238255836	MCQMTECFQVYXQF-UWVGGRQHSA-N	170.300	1.326	0	50	ADAA	
C[C@@H](CO)OCCc1ccccc1	238855278	RFDCOTSKXUXSCX-JTQLQIEISA-N	180.247	1.627	0	50	ADAA	
O=C(O)[C@@H]1CC(=O)C12CCCC2	1857783024	JWLXRUKYHJEAQJ-LURJTMIESA-N	168.192	1.220	0	50	ADAA	
O=C(O)c1cc2ccccc2oc1=O	67688	ACMLKANOGIVEPB-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	biogenic,in-vivo
CSc1nc2nc(C)cc(C)n2n1	93029	BTLWCWRYAWSLNK-UHFFFAOYSA-N	194.263	1.463	0	50	ADAA	biogenic,in-vitro
COc1ccc(-c2nnco2)cc1	243436	GYESXRJGLIKNAM-UHFFFAOYSA-N	176.175	1.745	0	50	ADAA	
CO[C@@H](CO)c1ccccc1	389580	JDTUPLBMGDDPJS-VIFPVBQESA-N	152.193	1.366	0	50	ADAA	
O=C(O)c1coc(C(F)(F)F)c1	1513857	ARHMGMAVOGKKMY-UHFFFAOYSA-N	180.081	1.997	0	50	ADAA	
CCCCCCNC(=O)NC	1738720	XQGJMFADIWWUSH-UHFFFAOYSA-N	158.245	1.496	0	50	ADAA	
NC(=S)c1ccccc1F	2540597	IEMYDFIJEIAQCO-UHFFFAOYSA-N	155.197	1.460	0	50	ADAA	in-vitro
Ic1cnc[nH]1	4244878	BHCMXJKPZOPRNN-UHFFFAOYSA-N	193.975	1.014	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H](C)CCN)n1	12357760	SUCOQMBDEKSPDE-QMMMGPOBSA-N	167.256	1.410	0	50	ADAA	
O=C1OCCN1c1cccc(O)c1	19093329	XDXLLMFKYCZHIB-UHFFFAOYSA-N	179.175	1.349	0	50	ADAA	in-vitro
N[C@H]1CCN(C2CCCCC2)C1	20160412	DPEPZAJVZHRORQ-VIFPVBQESA-N	168.284	1.352	0	50	ADAA	in-vitro
COC(=O)c1ncc(F)cc1Cl	47202580	CEGSHNULHUHZKT-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
Cc1onc(-c2ccncc2)c1CO	58521194	AQLRXBPPMKBVAL-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	
O[C@H](c1ccncc1)c1ccc[nH]1	95616323	VJAUFSZVCZIUBM-SNVBAGLBSA-N	174.203	1.491	0	50	ADAA	in-vitro
CC(C)CCC1=NNC(=O)C1	100006561	VRKIDYYMSITXCL-UHFFFAOYSA-N	154.213	1.299	0	50	ADAA	in-vitro
Nc1cccc(-c2c[nH]c(=O)cn2)c1	116061652	ULWAXQULANZKFJ-UHFFFAOYSA-N	187.202	1.019	0	50	ADAA	
Cc1nnc2n1-c1ccccc1CC2	142157305	ATPVHBJQSWKTAF-UHFFFAOYSA-N	185.230	1.674	0	50	ADAA	
OCc1ccc(C2COC2)cc1	212187364	ALGZKNQBQLBRGP-UHFFFAOYSA-N	164.204	1.293	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)[C@@H](F)[C@H](C)C1	306540153	RKAWHMKGNSFUFH-BBVRLYRLSA-N	144.189	1.960	0	50	ADAA	
Nc1nnc(Cc2ccccc2)s1	208759	HKTCSEFOSVTSQV-UHFFFAOYSA-N	191.259	1.711	0	50	ADAA	in-vitro
COc1cccc(C(=O)O)c1OC	388566	FODBVCSYJKNBLO-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(C)c1	403424	MSVRGYOYISBGTH-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
OCCNC12CC3CC(CC(C3)C1)C2	1607069	CYDWIRQXNVCQBX-UHFFFAOYSA-N	195.306	1.537	0	50	ADAA	in-vitro
CCOC(=O)C1CCC(N)CC1	1622084	WASRJUXSLHUONH-UHFFFAOYSA-N	171.240	1.067	0	50	ADAA	
C[C@@H](NCCO)c1ccccc1	1667566	GXIWMXAAPLZOBY-SECBINFHSA-N	165.236	1.330	0	50	ADAA	in-vitro
CCCC[C@@H](C(C)=O)C(=O)OCC	1718571	ZTOQBHVLCJERBS-VIFPVBQESA-N	186.251	1.945	0	50	ADAA	in-vitro
CN(C)c1ccc(C(=O)C=O)cc1	4204392	GYJRXNGNKOTYOR-UHFFFAOYSA-N	177.203	1.134	0	50	ADAA	in-vitro
Nc1nncc(-c2ccc(F)cc2)n1	4298972	DMJSACLSZOMWMG-UHFFFAOYSA-N	190.181	1.260	0	50	ADAA	in-vitro
CC(=O)c1cc(C)ccc1[S@@](C)=O	4794640	HRAWKZRPJBYTSP-ZDUSSCGKSA-N	196.271	1.935	0	50	ADAA	
COc1cc(=S)[nH]c(OC)n1	6793186	QLBOSXNPUWILEY-UHFFFAOYSA-N	172.209	1.156	0	50	ADAA	
NCC1(O)CCCCCC1	14806592	ZOIJDKLCFSGRFF-UHFFFAOYSA-N	143.230	1.030	0	50	ADAA	in-vitro
Oc1cc(Cl)c(Cl)nn1	17062759	RWDZPWHMUXKPMN-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	in-vitro
CC(=O)c1ccc([C@@H](C)N)cc1	19779739	KOMCDPPOHOQBSF-SSDOTTSWSA-N	163.220	1.909	0	50	ADAA	
O=C(O)c1c[nH]c2cccnc12	20596503	VAQUJLYRUQNSEV-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1ccnc([C@H](N)C2CC2)c1	33414676	XUWOXHQFBDZVDD-SNVBAGLBSA-N	162.236	1.800	0	50	ADAA	in-vitro
COC(=O)c1ccsc1C=O	95830077	ADAAURCEFZTYJX-UHFFFAOYSA-N	170.189	1.347	0	50	ADAA	
NNc1cccc(F)c1Cl	96024819	YVOAWNSLEJYQBQ-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
C[C@H](O)c1ccc(F)nc1	113152867	BAXMCVFPJFOSCM-YFKPBYRVSA-N	141.145	1.274	0	50	ADAA	in-vitro
COC(=O)c1ccc(C(C)=O)cc1C	140395305	JPGRRURDXMILEX-UHFFFAOYSA-N	192.214	1.984	0	50	ADAA	
Cc1csc(C(=O)CN)c1Cl	235826319	QNDNXCBIQHVBAO-UHFFFAOYSA-N	189.667	1.851	0	50	ADAA	
FCCCCn1ccnn1	306315119	GOMHFBUWINJISV-UHFFFAOYSA-N	143.165	1.028	0	50	ADAA	
COC(=O)c1ccc(F)c(OC)c1N	575639621	CXOYDTVFPXNLDB-UHFFFAOYSA-N	199.181	1.203	0	50	ADAA	
CC(C)(C)[C@@H](N)[C@@]1(O)CCSC1	958528270	LVSORKCQGZHLFB-VXNVDRBHSA-N	189.324	1.228	0	50	ADAA	
C=CC(=O)N[C@@H](CC)[C@H]1CCCCO1	1353216744	VHEQDPLVSXVGHP-VHSXEESVSA-N	197.278	1.636	0	50	ADAA	
N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@@H]13	1857781315	JBIKLLXKAQWKDL-XRBOHMRVSA-N	137.226	1.380	0	50	ADAA	
N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	156102	NIGWMJHCCYYCSF-QMMMGPOBSA-N	199.637	1.294	0	50	ADAA	biogenic,in-man
O=C1CCNc2ccccc21	381030	BUWPZNOVIHAWHW-UHFFFAOYSA-N	147.177	1.685	0	50	ADAA	in-vitro
COc1ccc(CCO)cc1	388333	AUWDOZOUJWEPBA-UHFFFAOYSA-N	152.193	1.230	0	50	ADAA	in-man
Cc1c(C)c(CN)c(C)c(C)c1CN	393805	BQBSCHUAHABRME-UHFFFAOYSA-N	192.306	1.838	0	50	ADAA	
CN(C)c1ccc(C=O)cc1	1686989	BGNGWHSBYQYVRX-UHFFFAOYSA-N	149.193	1.565	0	50	ADAA	in-vitro
CC(C)(N)c1ccccc1	1693209	KDFDOINBXBEOLZ-UHFFFAOYSA-N	135.210	1.880	0	50	ADAA	
CC[C@H]1CCCC1=O	2162286	PPTKUTYPOKHBTL-LURJTMIESA-N	112.172	1.766	0	50	ADAA	in-vitro
CC12CCC(O)(CC1)C(=O)C2	2572334	UKDCUJVACGUDOM-UHFFFAOYSA-N	154.209	1.271	0	50	ADAA	
C[C@@H](N)c1ccccc1F	2598067	DIWHJJUFVGEXGS-ZCFIWIBFSA-N	139.173	1.845	0	50	ADAA	in-vitro
c1ccc(COC[C@@H]2CCCN2)cc1	4234784	WZWVGKAJVSLHAE-LBPRGKRZSA-N	191.274	1.955	0	50	ADAA	in-vitro
CSc1ccc(O)c(C=O)c1	5880707	UEFUHPOUXWUJPA-UHFFFAOYSA-N	168.217	1.927	0	50	ADAA	
C[C@](N)(Cc1ccccc1)C(=O)O	8076066	HYOWVAAEQCNGLE-JTQLQIEISA-N	179.219	1.031	0	50	ADAA	in-man
O=C(O)c1cc2c(nc1O)CCCC2	8670096	AUVZLBBKIYHBIO-UHFFFAOYSA-N	193.202	1.364	0	50	ADAA	in-vitro
CCn1nccc1C	12357562	DFWJXJSHIXFLHJ-UHFFFAOYSA-N	110.160	1.211	0	50	ADAA	
O=C1CCN(Cc2ccco2)CC1	15635389	HPGJGAKKRDVUJA-UHFFFAOYSA-N	179.219	1.445	0	50	ADAA	in-vitro
CNC(=O)c1cccnc1Cl	16576875	AVRKRDJKETWGRR-UHFFFAOYSA-N	170.599	1.095	0	50	ADAA	in-vitro
O=c1[nH]c2ccccc2nc1Cl	17021556	LTHQFFWUHBKRGG-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CNCC[C@H](C)N1CCCC1	19088055	OXVWEKVYYQQSFI-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	
CC[C@@H](C(=O)O)n1cccc1	19092755	BAAAPDYRIGZLBL-ZETCQYMHSA-N	153.181	1.524	0	50	ADAA	in-vitro
Nc1ccc(O)cc1Br	19872883	JIRZAMLWKLMYLD-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
COc1csc(C(=O)O)c1	20080825	RZKNUGQFDJQRJO-UHFFFAOYSA-N	158.178	1.455	0	50	ADAA	in-vitro
O=C1NC(=O)[C@@H](c2ccccc2F)O1	27865608	SOUYSLIRYPWRBZ-SSDOTTSWSA-N	195.149	1.133	0	50	ADAA	
CCCN1CCC[C@H](C(=O)OCC)C1	34184531	BNVQQLWILKDWEI-JTQLQIEISA-N	199.294	1.672	0	50	ADAA	
CCOC(=O)c1nnc(Cl)s1	39212475	YQWCUJDSRXQJRN-UHFFFAOYSA-N	192.627	1.368	0	50	ADAA	in-vitro
C1CCN[C@H](CN2CCCC2)CC1	39706226	YEXUCOYOBRVUEU-NSHDSACASA-N	182.311	1.614	0	50	ADAA	in-vitro
Cn1cc(C=O)c(C(F)F)n1	44831889	NNHXBZAWJIBFFE-UHFFFAOYSA-N	160.123	1.170	0	50	ADAA	
CCO[C@@H]1CC(=O)C1(C)C	68576427	CGOSXKKCMZZXNK-SSDOTTSWSA-N	142.198	1.391	0	50	ADAA	in-vitro
O=C1NCc2cc(F)ccc21	78974878	NKCDELXKANYEQE-UHFFFAOYSA-N	151.140	1.069	0	50	ADAA	in-vitro
COc1ccc([C@H](CN)N(C)C)cc1	88604453	DIFDGMFDUHMXCH-NSHDSACASA-N	194.278	1.257	0	50	ADAA	in-vitro
Cc1ccc(F)c(F)n1	91302280	HGBWAUANMSZOIJ-UHFFFAOYSA-N	129.109	1.668	0	50	ADAA	in-vitro
O[C@@H]1/C=C\C=C/C/C=C\C1	101048340	XDVMXABWYNHOJB-LJNOQJKOSA-N	136.194	1.810	0	50	ADAA	
C[C@@H](N)Cc1cccc2c1OCC2	107336503	FVHLRYWNSYCTAK-MRVPVSSYSA-N	177.247	1.511	0	50	ADAA	in-vitro
COC(=O)NOCc1ccccc1	135863739	LKILYCKRHPRKCH-UHFFFAOYSA-N	181.191	1.474	0	50	ADAA	
COc1ccccc1[C@@H](N)[C@@H](C)N	149179609	QMRXVLGWTSMWDZ-XCBNKYQSSA-N	180.251	1.042	0	50	ADAA	
CO[C@H]1CNCCc2ccccc21	165473825	MMZXLKFVSHGSSY-NSHDSACASA-N	177.247	1.520	0	50	ADAA	
CCNC(=O)c1ccccc1C=O	165824036	QIMQVEPRFJJEJN-UHFFFAOYSA-N	177.203	1.249	0	50	ADAA	
Cc1ncsc1COCC(=O)O	199466425	ATBFINUFJAPEGT-UHFFFAOYSA-N	187.220	1.053	0	50	ADAA	in-vitro
O=C1CCC2(CC1)CC(C(=O)O)C2	216634434	OPKMBKCMUQWYAX-UHFFFAOYSA-N	182.219	1.611	0	50	ADAA	
CN(C)[C@@H]1CCCCCNC1	238288085	SZVWJRGQHJOCAY-SECBINFHSA-N	156.273	1.080	0	50	ADAA	
CN[C@@H]1[C@H]2CCO[C@H]2C1(C)C	238857032	XUMSRIRVMBFJAI-BWZBUEFSSA-N	155.241	1.019	0	50	ADAA	in-vitro
CCC[C@@H]1C[C@@H]([C@H](C)O)OC1=O	253413457	UVESOUCOCXAJEF-RNJXMRFFSA-N	172.224	1.099	0	50	ADAA	biogenic
CCOC(=O)CCc1ncccc1N	261507248	GVODEHFWBRPDSQ-UHFFFAOYSA-N	194.234	1.160	0	50	ADAA	
O=Cc1cc(OC(F)F)cnc1F	263624741	TVORSGBNGPMOCP-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
Cc1cc(CSc2cnn[nH]2)no1	306353031	AQUPOTPDENVHOU-UHFFFAOYSA-N	196.235	1.393	0	50	ADAA	
N[C@@H]1CCC2(CCC2)OC1	307332238	FCAKGWBFVFFZFP-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
C=CC(=O)N(C)[C@@H](C)c1cnn(C)c1	710524612	MAFQDPNXLLILQS-QMMMGPOBSA-N	193.250	1.126	0	50	ADAA	
COC(=O)[C@@H]1C[C@H](N)CC[C@@H]1C(C)C	725357966	HITAPACHIIJUME-OPRDCNLKSA-N	199.294	1.559	0	50	ADAA	
C=CC(=O)N[C@@H](C)Cc1cccn1C	1776007281	NPIAAGZFUMJOOH-VIFPVBQESA-N	192.262	1.258	0	50	ADAA	
c1cnc2cccnc2c1	331696	VMLKTERJLVWEJJ-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
Cc1sc2nccc(C)[n+]2c1C	391775	VDMJVFPCVLCQHJ-UHFFFAOYSA-N	179.268	1.807	0	50	ADAA	
CC(C)(C)C(=O)NCCCC(=O)O	1545856	SRPNQDXRVRCTNK-UHFFFAOYSA-N	187.239	1.014	0	50	ADAA	investigational
CCCCCC(=O)OC	1680660	NUKZAGXMHTUAFE-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
Cc1cc(F)cc(C=O)c1	2243219	XXPITUUQKCGWNR-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
Cc1cc(C(F)(F)F)nn1C	2540292	LGTRXZPAYGKNLP-UHFFFAOYSA-N	164.130	1.747	0	50	ADAA	in-vitro
CC(=O)SCCCCCC(=O)O	2581152	PIFIISOIFYMVLS-UHFFFAOYSA-N	190.264	1.911	0	50	ADAA	
Cc1cccc([C@H](N)CC(=O)O)c1C	2582504	LFLCQYMIXBDOQL-SNVBAGLBSA-N	193.246	1.778	0	50	ADAA	in-vitro
Cc1nc(=O)c(-c2ccccc2)n[nH]1	3881048	OUSYWCQYMPDAEO-UHFFFAOYSA-N	187.202	1.140	0	50	ADAA	in-vitro
CCn1c(CN)nc2ccccc21	3888422	JODSAKGGJDQULV-UHFFFAOYSA-N	175.235	1.515	0	50	ADAA	in-vitro
Cc1ccc(C(N)=S)cc1	6070792	QXYZSNGZMDVLKN-UHFFFAOYSA-N	151.234	1.629	0	50	ADAA	in-vitro
CC1=C(C(=O)O)C(C)(C)CC[C@H]1O	14511424	IJTFWVKHFTZVSR-SSDOTTSWSA-N	184.235	1.568	0	50	ADAA	biogenic,in-vitro
Fc1ccc(O[C@@H]2CCCNC2)cc1	14631719	SFOSPFWMUDDDII-LLVKDONJSA-N	195.237	1.957	0	50	ADAA	in-vitro
NC(=O)c1ccc(Cl)cc1O	19837709	NXRFMWBOQWRGFW-UHFFFAOYSA-N	171.583	1.145	0	50	ADAA	in-vitro
O[C@@H]1CCc2cccnc21	25920689	XLPDFBUFTAWCIB-SSDOTTSWSA-N	135.166	1.061	0	50	ADAA	in-vitro
COc1ccc2cncnc2c1	29483641	CHRMMMLUWHPZAH-UHFFFAOYSA-N	160.176	1.638	0	50	ADAA	
OCc1cc2ncccc2o1	35270593	OIMBQDHQXBDNFX-UHFFFAOYSA-N	149.149	1.320	0	50	ADAA	in-vitro
OCC[C@@H](CO)c1ccccc1	39258958	BVDKYMGISZDCIY-JTQLQIEISA-N	166.220	1.145	0	50	ADAA	
CC1=C[C@H](C)[C@H]2C(=O)N[C@]2(C)C1	45027688	GLKFDURQETVZTJ-OYNCUSHFSA-N	165.236	1.477	0	50	ADAA	
c1ccc2c(c1)ncn2-c1cncnc1	65423226	DMYPUXZZCICDDF-UHFFFAOYSA-N	196.213	1.816	0	50	ADAA	
Nc1cnc(C(F)(F)F)cc1O	71864150	HGRBXDHMWGUDPV-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
COc1cc(N)cnc1Cl	72202825	FJKVNEBFHWMVGF-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
CC(F)(F)CCO	77977676	FCLPSCFWTARLNR-UHFFFAOYSA-N	110.103	1.024	0	50	ADAA	in-vitro
COc1ncc(Cl)cc1CN	95630933	NEFLYASGTJSILV-UHFFFAOYSA-N	172.615	1.202	0	50	ADAA	
CC1(c2ccc(N)cc2)COC1	96308752	VLCQTNSZCIBOTL-UHFFFAOYSA-N	163.220	1.557	0	50	ADAA	in-vitro
O=C1CCc2c(F)ccnc2N1	113630924	NOGFPJHXTCXVDA-UHFFFAOYSA-N	166.155	1.105	0	50	ADAA	in-vitro
Cc1n[nH]c([C@H]2CC[C@@H](N)CC2)n1	114119590	LVNMKAOWVYAWHL-ZKCHVHJHSA-N	180.255	1.098	0	50	ADAA	
Nc1ccccc1-c1ccon1	114424298	PSFRLYGTLZHLBC-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	
CC(F)(F)C1(N)CCC1	213576972	QWJPALGJBSXSLQ-UHFFFAOYSA-N	135.157	1.523	0	50	ADAA	
O[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247703158	BECGEIYXMOEHAM-LMMRHMAZSA-N	150.221	1.269	0	50	ADAA	
CC(C)(C)O[C@H]1CCCCNC1	1775956525	JVGGVLFXKPSISV-VIFPVBQESA-N	171.284	1.944	0	50	ADAA	
Cc1c[nH]c(C=O)c1C	76523	LRJDGBKOYYAJJF-UHFFFAOYSA-N	123.155	1.444	0	50	ADAA	in-vitro
O=C(O)CC1CCCC1	388161	YVHAIVPPUIZFBA-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	in-vitro
CC(C)COC(=O)C(C)C	391110	RXGUIWHIADMCFC-UHFFFAOYSA-N	144.214	1.842	0	50	ADAA	endogenous,in-man
COc1cc(O)c(C(C)=O)c(O)c1	900185	GKSGTWUNURZTKD-UHFFFAOYSA-N	182.175	1.309	0	50	ADAA	endogenous,in-man
CC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2	1234990	NIMLCWCLVJRPFY-YIZRAAEISA-N	136.194	1.788	0	50	ADAA	
C[C@H](CN)c1ccccc1	1506854	AXORVIZLPOGIRG-MRVPVSSYSA-N	135.210	1.749	0	50	ADAA	in-vitro
O[C@H]1CC2CCC1CC2	1669114	BDNQWBJLWGNPAL-RRQHEKLDSA-N	126.199	1.557	0	50	ADAA	in-vitro
O=C1CCCC[C@H]1C(=O)C(F)(F)F	1675546	YDFLGIXUFCIELL-RXMQYKEDSA-N	194.152	1.877	0	50	ADAA	in-vitro
Nc1ccc(F)c(CC(=O)O)c1	2243180	BLACESYPDXQDMQ-UHFFFAOYSA-N	169.155	1.035	0	50	ADAA	in-vitro
O=Cc1ccncc1Br	2559660	NOBDKWLIAQKADB-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
CCCC(=O)CC(C)=O	4552332	ILPNRWUGFSPGAA-UHFFFAOYSA-N	128.171	1.335	0	50	ADAA	biogenic,in-vitro
O=C(O)CCCC1CCNCC1	5018899	MSTPNVITZIFFEK-UHFFFAOYSA-N	171.240	1.241	0	50	ADAA	in-vitro
O=C1OC2CCC1CC2	5133507	NVORRKXXHHFWDH-UHFFFAOYSA-N	126.155	1.102	0	50	ADAA	in-vitro
NCc1cccc(NC(=O)C2CC2)c1	9494335	JNRHHFULEHNVFO-UHFFFAOYSA-N	190.246	1.494	0	50	ADAA	in-vitro
CCC(CC)n1nccc1N	11920594	QBYQURHAANTNOY-UHFFFAOYSA-N	153.229	1.826	0	50	ADAA	in-vitro
O=C(O)c1cc(O)cc2[nH]ccc12	14983754	DVBOUYCBVGMBMR-UHFFFAOYSA-N	177.159	1.572	0	50	ADAA	in-vitro
Cc1c(O)[nH]c2ccccc2c1=O	17022012	UQAOPJGHDFCPDK-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	
O=C(O)[C@@H]1CC12CCCC2	19087892	XYWFMXZFOVJDHK-LURJTMIESA-N	140.182	1.651	0	50	ADAA	in-vitro
O=C(O)c1cc2c(nc1Cl)CCC2	19089896	NERLVPPFPICRNA-UHFFFAOYSA-N	197.621	1.922	0	50	ADAA	in-vitro
Cc1cnn(C2CCCC2)c1N	19090117	BFFFJOQCUYPKGU-UHFFFAOYSA-N	165.240	1.889	0	50	ADAA	in-vitro
Cc1nc(-c2ccc(N)cc2)n[nH]1	19093513	BBCYWHMUTPKZKJ-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	in-vitro
Cc1nc(Cl)c2cn[nH]c2n1	36928364	OWBUPPWTPDJDHZ-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	in-vitro
N#CNCc1ccc(F)cc1	52832181	RURIUFPRSUBTIL-UHFFFAOYSA-N	150.156	1.396	0	50	ADAA	
Cc1cnc(F)c(C(=O)O)c1	71255538	QAEHBCZQGGPDED-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
c1cc(S[C@@H]2CCCNC2)ccn1	71257500	YLCIFIGKNXGJEY-SNVBAGLBSA-N	194.303	1.926	0	50	ADAA	in-vitro
O=Cc1ccnc(C(F)F)c1	91252414	BCVNSDHBLZFVAW-UHFFFAOYSA-N	157.119	1.832	0	50	ADAA	in-vitro
Cc1cnc(C(=O)O)c(F)c1	95708223	WGICXIREDXATIL-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
C[C@@H](O)Cc1ccc(C=O)cc1	115660175	TWVNNLHSAIBCHI-MRVPVSSYSA-N	164.204	1.422	0	50	ADAA	
c1cnc(Nc2cnccn2)cn1	136430230	NGUJZUZCTOZSMW-UHFFFAOYSA-N	173.179	1.010	0	50	ADAA	
N=c1oc2ccc(O)cc2s1	166721009	GXZZXIMTXDKQBZ-UHFFFAOYSA-N	167.189	1.679	0	50	ADAA	
CC[S@](=O)[C@H]1CCC[C@@H](N)C1	169617355	WZZVAVUXQCERPY-FYBVGQRMSA-N	175.297	1.025	0	50	ADAA	in-vitro
O=Cc1[nH]c(=O)[nH]c1-c1ccccc1	216757507	QKOWJQXUBBJHPU-UHFFFAOYSA-N	188.186	1.183	0	50	ADAA	
CC[C@H]1CCCCN1[C@H]1CCNC1	248091314	VNHIDBOBGHDNOW-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	
COc1ncnc(Cl)c1Cl	299889408	IVUVTADPEPLFAF-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	
C=CC(=O)N1CC[C@@H]2OCCC[C@H]2C1	888102274	SWDPYDHGIOAUJI-UWVGGRQHSA-N	195.262	1.200	0	50	ADAA	
CC(=O)c1cc2ccccc2oc1=O	57909	CSPIFKKOBWYOEX-UHFFFAOYSA-N	188.182	1.996	0	50	ADAA	biogenic,in-vitro
Oc1ccccc1[C@@H](O)C(F)(F)F	203310	MHTGXMCWGPMOFB-SSDOTTSWSA-N	192.136	1.988	0	50	ADAA	
COCc1ccccn1	393924	QDTSINVSGKAPBV-UHFFFAOYSA-N	123.155	1.228	0	50	ADAA	in-vitro
CCc1nccnc1C	409274	LNIMMWYNSBZESE-UHFFFAOYSA-N	122.171	1.347	0	50	ADAA	endogenous,in-man
CCOC(=O)CCCCCN	1555365	NJNQDCIAOXIFTB-UHFFFAOYSA-N	159.229	1.069	0	50	ADAA	in-vitro
O=C(O)CCc1cc(F)ccc1F	2528435	DURXQDAFKSWAES-UHFFFAOYSA-N	186.157	1.982	0	50	ADAA	in-vitro
CNCc1cccc(OC)c1	2533926	FIFKRPFWLHBMHL-UHFFFAOYSA-N	151.209	1.415	0	50	ADAA	in-vitro
CSc1nsc(S)n1	2569840	UCNLRHTYRUUSGJ-UHFFFAOYSA-N	164.280	1.549	0	50	ADAA	
NC(=O)c1cc(F)c(F)c(F)c1	2575050	NCMVOBYFZPFCOH-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	in-vitro
O[C@H](CN1CCCC1)c1ccccc1	4334807	FHBPYEQRIDZSBP-GFCCVEGCSA-N	191.274	1.816	0	50	ADAA	
Nc1nonc1-c1ccc(F)cc1	6658009	ZCPNLNCQHQETKZ-UHFFFAOYSA-N	179.154	1.458	0	50	ADAA	
O=C1CSCCSC1	12343616	KIOFHPFBUIVDOK-UHFFFAOYSA-N	148.252	1.036	0	50	ADAA	in-vitro
Nc1cc(F)cc(C(=O)O)c1	14985990	RYLBYCHERDTVAY-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
Oc1cc(C(F)(F)F)nc(S)n1	18217620	YZAOETRYQWFEOY-UHFFFAOYSA-N	196.153	1.490	0	50	ADAA	in-vitro
CNC(=O)c1cc(F)ccc1F	19074900	LTSINLWTDSSZCQ-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	in-vitro
CN(C)[C@H](CN)c1ccc(Cl)cc1	19255451	MIDAWEXSYYTARE-SNVBAGLBSA-N	198.697	1.901	0	50	ADAA	in-vitro
CCNC(=O)c1cccc(O)c1	19837315	XEARKGOSBVSNJD-UHFFFAOYSA-N	165.192	1.142	0	50	ADAA	
Cc1cnc(CNC(C)C)s1	22862145	HWZMNOFBBWOBBL-UHFFFAOYSA-N	170.281	1.950	0	50	ADAA	
CCCCn1nccc1O	34380598	GPUMFNCRXQJHPM-UHFFFAOYSA-N	140.186	1.389	0	50	ADAA	
CN[C@H](C)Cc1ccsc1	38130826	KFFOOPYCWWXODT-SSDOTTSWSA-N	155.266	1.899	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H](C)CCC1=O	43214833	DDDSUQQCLRBPEY-RNFRBKRXSA-N	170.208	1.165	0	50	ADAA	
Nc1cnc2c(F)cccc2c1	58573976	ZXZAQZWSGSBUNR-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
C[C@@H]1CCC(C)(C)N1	71372411	KYJPHSGZNHRHDB-ZCFIWIBFSA-N	113.204	1.537	0	50	ADAA	
ClC1=CCCCO1	81131630	ZQYLSBGBXYXBRP-UHFFFAOYSA-N	118.563	1.877	0	50	ADAA	
C[C@@H]1NCCC[C@@]1(O)c1ccccc1	96026920	XSVDDNHOLNHOML-JQWIXIFHSA-N	191.274	1.646	0	50	ADAA	
CC(C)CC[C@H]1CCCNC1=O	133747472	KGWFITDWOHZDPG-SECBINFHSA-N	169.268	1.949	0	50	ADAA	
CC(C)(C)[C@@H]1CCC(=O)NC1	138312875	LANVXPAJQOJQFF-SSDOTTSWSA-N	155.241	1.559	0	50	ADAA	in-vitro
CCn1ncc2c1C[C@@H](C(=O)O)CC2	219836449	XMEMEWZXOSXKEF-ZETCQYMHSA-N	194.234	1.093	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@H]1[C@@H]43	245228390	UVQMPEZREOJXGW-XDEZFRNZSA-N	164.204	1.219	0	50	ADAA	
NCc1cc(C(F)F)on1	257936863	CMEHBKOSMJDFNN-UHFFFAOYSA-N	148.112	1.071	0	50	ADAA	
O=Cc1cnc(F)c(OC(F)F)c1	263622978	CPDHUDWSENHSOS-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
C[C@H](O)CN1CCC(F)(F)[C@H](C)C1	306361634	PXASKIKYYGFDQU-SFYZADRCSA-N	193.237	1.344	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@H](O)[C@@H](F)C1	306490913	ZPJBXIBMCBUPIT-CSMHCCOUSA-N	190.214	1.049	0	50	ADAA	
CC1CCN([C@H]2CCNC2(C)C)CC1	307151629	FALLJYAKODCIIP-NSHDSACASA-N	196.338	1.859	0	50	ADAA	
CC1(C)Nc2ccccc2[C@H]1N	584879949	CMXNRAIUVUWZLZ-SECBINFHSA-N	162.236	1.891	0	50	ADAA	
Cn1ncc(Cl)c1C1CC1	664152123	VGWXZTVNAJXOQN-UHFFFAOYSA-N	156.616	1.951	0	50	ADAA	
CCC[C@@H](N)C1(O)CCCC1	958527652	DEDUTWBLQXVGGA-MRVPVSSYSA-N	157.257	1.419	0	50	ADAA	
COC(=O)[C@H]1CC[C@@H](C(C)(C)C)CN1	1772718160	VPLZMFILIRPPSV-RKDXNWHRSA-N	199.294	1.574	0	50	ADAA	
Cc1ccccc1N1C(=O)C=CC1=O	114942	QYOJZFBQEAZNEW-UHFFFAOYSA-N	187.198	1.424	0	50	ADAA	in-vitro
COc1ccc(OC)c(NC(C)=O)c1	135242	HOZRMSVNIKYCMB-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
CC12CC(=O)CC1(C)CC(=O)C2	135410	KGZWVKASYOPUET-UHFFFAOYSA-N	166.220	1.725	0	50	ADAA	in-vitro
Nc1nccc(-c2ccccn2)n1	166119	RHXVSZXHWDQESH-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
Cc1cccc2[nH]ncc12	337344	ZYGYULIGJXJLRW-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CNc1ccccc1N	395550	RPKCLSMBVQLWIN-UHFFFAOYSA-N	122.171	1.311	0	50	ADAA	in-vitro
CC[C@@H](O)c1ccco1	403956	MWXWHUXLVXOXBZ-ZCFIWIBFSA-N	126.155	1.723	0	50	ADAA	
C[C@@H](OC(N)=O)C(F)(F)C(F)F	2045020	XUIBKESPXOBFGS-UWTATZPHSA-N	189.108	1.371	0	50	ADAA	
Cc1ccc(CN)c(F)c1F	2382052	BHMZMUKPFBBPKG-UHFFFAOYSA-N	157.163	1.732	0	50	ADAA	
COc1c(F)cc(CN)cc1F	2527838	MCQREBXBVNPGJZ-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
CCOc1nccnc1CC	2575507	TYSHGGVMHVIOMH-UHFFFAOYSA-N	152.197	1.438	0	50	ADAA	in-vitro
C[C@H](N)Cc1ccc2c(c1)CCO2	3651176	PZTJXZKNTPCPJL-QMMMGPOBSA-N	177.247	1.511	0	50	ADAA	in-vitro
Cn1nc(-c2ccc(F)cc2)cc1N	6667692	GHWUZPAXOSXMQB-UHFFFAOYSA-N	191.209	1.808	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@H](C)[C@H]1CCCO1	12381911	DIWHALIQFNGIPK-RKDXNWHRSA-N	185.267	1.326	0	50	ADAA	
CCOC(=O)c1cc(C)no1	22637477	LPMIZTNZMHVVSS-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
Nc1ccc(CO)cc1Cl	34165574	NRPUTLUQRQJJKJ-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	
COc1cccnc1F	39051191	YXYUTIBARPJYBX-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
O=Cc1cccc(C=O)c1F	39088513	VUNMAAXEGSILLF-UHFFFAOYSA-N	152.124	1.451	0	50	ADAA	in-vitro
CCn1nc(Cl)nc1Cl	54957017	KMAOLPYBDIZIES-UHFFFAOYSA-N	166.011	1.605	0	50	ADAA	in-vitro
OCCCc1cc(F)cnc1Cl	66054200	KMOGHFQZGPOKEM-UHFFFAOYSA-N	189.617	1.799	0	50	ADAA	in-vitro
Cc1cc(C(N)=O)c(Cl)nc1C	67425276	IQLIVLJINUELSH-UHFFFAOYSA-N	184.626	1.451	0	50	ADAA	in-vitro
NNc1ccc2cccnc2c1	75544035	HQGSIFNFGXGLCW-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	
O=C1CCN(c2ccsc2)C(=O)N1	86788062	JSKNVRUDWWGZOG-UHFFFAOYSA-N	196.231	1.194	0	50	ADAA	
Cc1c(C=O)nc2ccccn12	89201536	PKDTULJSYQPSFW-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
CCc1cccc(C(=O)OC)c1O	95635412	ZFUVIMZJBWFGIS-UHFFFAOYSA-N	180.203	1.741	0	50	ADAA	in-vitro
C[Si](C)(C)/C=C/CO	169837040	BRTBTJVSPJZQIT-GQCTYLIASA-N	130.263	1.412	0	50	ADAA	in-vitro
NC[C@H](c1ccccc1)C(F)F	212472008	VVKVYLUSIQNHNM-MRVPVSSYSA-N	171.190	1.994	0	50	ADAA	
COC(=O)CCc1nnc(C2CC2)o1	521399238	ADZAPAIVCYVUSF-UHFFFAOYSA-N	196.206	1.053	0	50	ADAA	
O[C@@H]1CC[C@H]1COCc1ccccc1	575447780	UVPHYUXOZOKSCJ-NWDGAFQWSA-N	192.258	1.974	0	50	ADAA	
Cc1c2ccc(Cl)nc2nn1C	642813684	QACCPQUIJPPABB-UHFFFAOYSA-N	181.626	1.930	0	50	ADAA	
c1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1	1857524727	RDVKGBAGAJEUAP-CNDDSTCGSA-N	160.220	1.622	0	50	ADAA	
c1cc(CNCc2ccncc2)ccn1	1506	AUQQZPGNRKTPSQ-UHFFFAOYSA-N	199.257	1.766	0	50	ADAA	in-man
COc1cc(OC)c(CN)c(OC)c1	56681	MEWBOZDQQISMJM-UHFFFAOYSA-N	197.234	1.171	0	50	ADAA	in-vitro
CCOC(=O)C1(C)CC1	164518	IZPYNZLFBUQGCZ-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	
COc1ccc(CCC(=O)O)cc1	391192	FIUFLISGGHNPSM-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	biogenic,in-vitro
COc1ccc2c(c1)NCCC2=O	405060	FXMJBPUDUVWRGI-UHFFFAOYSA-N	177.203	1.694	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccsc1	409165	FZBNQIWPYCUPAP-UHFFFAOYSA-N	170.233	1.854	0	50	ADAA	
Cc1cccc(CO)c1	896729	JJCKHVUTVOPLBV-UHFFFAOYSA-N	122.167	1.487	0	50	ADAA	in-vitro
CCOP(N)(=O)OCC	1687596	MCQILDHFZKTBOD-UHFFFAOYSA-N	153.118	1.126	0	50	ADAA	in-vitro
CC(=O)Oc1cccc(C(C)=O)c1	1702373	OTHYPAMNTUGKDK-UHFFFAOYSA-N	178.187	1.815	0	50	ADAA	in-vitro
CCOc1cccc(CN)c1	2524619	ORFDOJUUDDVASP-UHFFFAOYSA-N	151.209	1.544	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C)c(C)[nH]1	2526734	NJUXFNQDUIJYPO-UHFFFAOYSA-N	167.208	1.808	0	50	ADAA	in-vitro
CCSc1nnc(C(F)F)n1N	2536950	DFKHPFQZSYBRFJ-UHFFFAOYSA-N	194.210	1.042	0	50	ADAA	
Cc1nc(F)ccc1C(=O)O	2546096	PHENIYTVOJTIOS-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1CCCN1	2582568	VINAMCOZNJHNIH-BYPYZUCNSA-N	139.120	1.301	0	50	ADAA	in-vitro
Cc1cccc(N)c1	3861040	JJYPMNFTHPTTDI-UHFFFAOYSA-N	107.156	1.577	0	50	ADAA	in-vitro
OC[C@H]1CC(F)(F)C1(F)F	3886877	DIXNZPIYNXRZEQ-GSVOUGTGSA-N	158.094	1.269	0	50	ADAA	
NCCCN1CCc2ccccc2C1	4226739	OZWGXKVQFUBMTE-UHFFFAOYSA-N	190.290	1.394	0	50	ADAA	in-vitro
O=C(O)c1cc2occc2[nH]1	4234975	MMAIBGHDBYQYDI-UHFFFAOYSA-N	151.121	1.459	0	50	ADAA	biogenic,in-vitro
Cc1nn(C[C@H](C)C(=O)O)c(C)c1C	4502557	FSZIWKPHMFVUFJ-LURJTMIESA-N	196.250	1.529	0	50	ADAA	
OCc1ccc(C(F)(F)F)o1	5177786	AISZOOJCHSJDOU-UHFFFAOYSA-N	166.098	1.791	0	50	ADAA	
CCOC(=O)[C@@H](CC)n1cc(C)cn1	12398497	RYZXOZWWEVSPNZ-SECBINFHSA-N	196.250	1.706	0	50	ADAA	
O=C(O)c1cccc2cn[nH]c12	14985017	WBCWIQCXHSXMDH-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CN1CC[C@@H]2CCC[C@@H]2C1	18505177	YXMLAIMCNQXPSH-DTWKUNHWSA-N	139.242	1.738	0	50	ADAA	
CC(C)N(C[C@@H](C)N)C(C)C	19957531	BSDBAEGTTJDAJZ-SECBINFHSA-N	158.289	1.452	0	50	ADAA	
O=Cc1ccnc(C(F)(F)F)c1	20443395	CBHUHUQPLDWHIO-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	
Cc1cc(C)n([C@@H](C)[C@H](C)C(=O)O)n1	32498264	PUWWRVCWHZQCNL-IUCAKERBSA-N	196.250	1.782	0	50	ADAA	
Clc1ncncc1Br	37594119	WTVLUSWQWGHYIS-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
Cc1ccccc1CNCCN	38595038	WJKMFHVWDDNEQN-UHFFFAOYSA-N	164.252	1.043	0	50	ADAA	in-vitro
COc1ccc2cc(O)ccc2n1	39089898	HNLXDDVEGXVWFW-UHFFFAOYSA-N	175.187	1.949	0	50	ADAA	
C[C@@H](O)c1ncc(Cl)cc1F	91692949	YGCRMEIXUOTDNH-SCSAIBSYSA-N	175.590	1.927	0	50	ADAA	in-vitro
C1=C[C@H]2[C@@H]3[C@H](C=C[C@@H]23)C1	101043698	VELJPEJQBZIAKZ-KZVJFYERSA-N	118.179	1.995	0	50	ADAA	
COCCOCc1ccc(C=O)cc1	144044947	VQNLRIQXBXDLLY-UHFFFAOYSA-N	194.230	1.662	0	50	ADAA	in-vitro
NC1(C(=O)O)CC2(CCCC2)C1	217713959	HHGUMPXQWKCKLS-UHFFFAOYSA-N	169.224	1.123	0	50	ADAA	
Cn1c(C2CNC2)nc2ccccc21	223563534	UYKBOAMBZWBHIX-UHFFFAOYSA-N	187.246	1.260	0	50	ADAA	
Fc1ccc(F)c2c1NCCO2	238639621	MQBJHAGPRWLVGT-UHFFFAOYSA-N	171.146	1.769	0	50	ADAA	
Oc1cccc(CN2CC(CF)C2)c1	335248828	PPRQEVMFQMAPBG-UHFFFAOYSA-N	195.237	1.794	0	50	ADAA	
CC(C)Oc1ccc(CO)cc1N	601014749	AQMMRYQPHTZUAQ-UHFFFAOYSA-N	181.235	1.548	0	50	ADAA	
CC(C)NCc1ccnc(F)c1F	675070392	WVQWOXOIOVHTCY-UHFFFAOYSA-N	186.205	1.858	0	50	ADAA	
Nc1cn(CCC2CC2)cn1	685951108	KDWKKEBSIPWPJM-UHFFFAOYSA-N	151.213	1.265	0	50	ADAA	
CC(C)[C@H]1CCC(=O)C[C@@H]1N(C)C	725362759	WCJMNZVJVHJKQE-MNOVXSKESA-N	183.295	1.942	0	50	ADAA	
CC1(C)OC(=O)N(C2CC2)[C@]1(C)O	90621	DTKDDIWZQYVBNB-SECBINFHSA-N	185.223	1.088	0	50	ADAA	
Nc1cccc(-c2cnco2)c1	106648	AIELNJDAOGTASK-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
COc1ccc(OC)c(CO)c1	388568	WGQMUABRZGUAOS-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	in-vitro
CCO[C@@H](O)C(Cl)(Cl)Cl	2036743	DLHWKJDYXPNWAI-GSVOUGTGSA-N	193.457	1.712	0	50	ADAA	
CNc1ccccc1OC	2506753	KNZWULOUXYKBLH-UHFFFAOYSA-N	137.182	1.737	0	50	ADAA	
CCn1nccc1C(C)=O	2534776	PUPCYOHVYDUGSY-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)C(=O)C(F)(F)F	2556471	YLRGPBKEZVHOAW-BYPYZUCNSA-N	198.140	1.317	0	50	ADAA	in-vitro
Cc1cccc(OCCN)c1	3440382	IGGVZLIHUYNMNQ-UHFFFAOYSA-N	151.209	1.333	0	50	ADAA	in-vitro
Clc1ccnc2[nH]ncc12	4771835	AKWQSKVILVJWPC-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=S1(=O)C=C2CCCC[C@@H]21	5004791	NWKWWMJFZDNLOQ-ZETCQYMHSA-N	158.222	1.241	0	50	ADAA	
CCC[C@H](C(=O)O)[C@H](O)CC	5839270	LLPFTSMZBSRZDV-NKWVEPMBSA-N	160.213	1.258	0	50	ADAA	endogenous,world
CN1CCC[C@H]([C@@H]2CCCN2)C1	6169414	DUVQFTFUAMXIGS-UWVGGRQHSA-N	168.284	1.080	0	50	ADAA	in-vitro
CC(C)[C@H](O)C1CCNCC1	12382027	OWZCWTGEQMLUNC-VIFPVBQESA-N	157.257	1.003	0	50	ADAA	in-vitro
Nc1ccnn1Cc1ccc(F)cc1	14988456	RWCBQHWPRZCNCG-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
Fc1cccc2c1CCNC2	16082959	HPLVZHZIUJGIDQ-UHFFFAOYSA-N	151.184	1.471	0	50	ADAA	in-vitro
Nc1cccc(F)c1O	16159287	MDIAVSZFIQWYST-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)COC2	20439134	WAYCQEPIQNTRDJ-UHFFFAOYSA-N	148.161	1.529	0	50	ADAA	in-vitro
Cc1cnc2cccc(N)n12	30677913	NXBRSDDSAAEVHN-UHFFFAOYSA-N	147.181	1.225	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCC1(F)F	40572011	RDBAGNIFQCZGRB-ZCFIWIBFSA-N	178.178	1.985	0	50	ADAA	
CC(C)CN(CC(C)C)C[C@@H](C)O	42034411	OSOTYTMWGWUQOX-LLVKDONJSA-N	187.327	1.981	0	50	ADAA	
CCOc1ccc(C(C)=O)cn1	43502096	LFEYSMHPKSICTR-UHFFFAOYSA-N	165.192	1.683	0	50	ADAA	in-vitro
Nc1nccc(Cl)c1C=O	66054800	SCZVETGVSYSMBV-UHFFFAOYSA-N	156.572	1.130	0	50	ADAA	in-vitro
N[C@H](C1CC1)C(F)(F)F	72232968	DMWCDCMZMZULIE-SCSAIBSYSA-N	139.120	1.286	0	50	ADAA	in-vitro
O=C1O[C@@H](O)C[C@@H]1Cc1ccccc1	72233137	GDCBPTYCEJZHQJ-VHSXEESVSA-N	192.214	1.111	0	50	ADAA	
COC(=O)C1[C@H]2CCCC[C@H]12	100096259	MSAQFZVACWBUBX-BQBZGAKWSA-N	154.209	1.596	0	50	ADAA	in-vitro
C[S@](=N)(=O)c1ccc(C#N)cc1	167155236	UUCBANNUDDFVTO-LBPRGKRZSA-N	180.232	1.594	0	50	ADAA	
Cn1nccc1[C@@H]1CCCNCC1	168872532	NCXIIHWJTZDNBT-SECBINFHSA-N	179.267	1.277	0	50	ADAA	
Brc1ccc2ocnc2n1	214139616	SFEIWPWYOWZTFZ-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@@H](C)[C@@H](NC)C1	215965386	NBOQWVLNNYXZDZ-BBBLOLIVSA-N	199.294	1.574	0	50	ADAA	
O=CNc1cc(Cl)ccc1O	221506745	BTIMZGLHTVVWOC-UHFFFAOYSA-N	171.583	1.614	0	50	ADAA	
CC(C)C[C@H]1COCC[C@H]1O	232634584	NQUVYJCQYSHIJD-DTWKUNHWSA-N	158.241	1.430	0	50	ADAA	
Cc1cc(C(=O)O)n(CC2CCC2)n1	255187563	FJLWDWSDFIQIKQ-UHFFFAOYSA-N	194.234	1.690	0	50	ADAA	
O=Cc1c(F)cncc1OC(F)F	263625320	YSELKZKEYYJZIH-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
OC[C@H]1CCCC(F)(F)CO1	1535543725	QMTFANGWJZZIOM-ZCFIWIBFSA-N	166.167	1.183	0	50	ADAA	
NC[C@H](CC(=O)O)c1ccccc1	52604	DAFOCGYVTAOKAJ-VIFPVBQESA-N	179.219	1.204	0	50	ADAA	in-man
O=C(O)C[C@H]1C=CCC1	404342	NNRZTJAACCRFRV-LURJTMIESA-N	126.155	1.427	0	50	ADAA	in-vitro
Sc1ccc(N2CCCCC2)nn1	1227549	SUPPLPGVALQLLO-UHFFFAOYSA-N	195.291	1.756	0	50	ADAA	
CC(=O)Cn1nnc2ccccc21	1238592	NSVFTILUWQOBDA-UHFFFAOYSA-N	175.191	1.020	0	50	ADAA	in-vitro
CCC1CCNCC1	1748855	KWHPWBXOLZTZMJ-UHFFFAOYSA-N	113.204	1.396	0	50	ADAA	in-vitro
CC(C)Nc1ncccc1C(=O)O	2527299	JCVLLXCQDAXHGN-UHFFFAOYSA-N	180.207	1.600	0	50	ADAA	in-vitro
CCC/C=C(\C)C(=O)O	2565970	AKOVMBAFZSPEQU-AATRIKPKSA-N	128.171	1.817	0	50	ADAA	in-vitro
C1CC[C@H]([C@@H]2CCCO2)NC1	3734714	PJAGHHVZXCREQH-BDAKNGLRSA-N	155.241	1.308	0	50	ADAA	in-vitro
CC(C)(C)c1nnc(N)s1	3882373	ICXDPEFCLDSXLI-UHFFFAOYSA-N	157.242	1.418	0	50	ADAA	in-vitro
COc1nccc(Cl)n1	8614803	XCAMEGPUILTZSU-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
Nc1ccc2[nH]c(C(=O)O)cc2c1	14986045	NKFIBMOQAPEKNZ-UHFFFAOYSA-N	176.175	1.448	0	50	ADAA	in-vitro
CCC(CC)NC	15443531	IFFVNFLXNMUQEL-UHFFFAOYSA-N	101.193	1.394	0	50	ADAA	in-vitro
CC[C@@H](C)CCN	19090235	JLAUIBFZZUVOBB-ZCFIWIBFSA-N	101.193	1.381	0	50	ADAA	in-vitro
CCC1(CN)CCOCC1	34927131	KLRKBAFQXKDRQU-UHFFFAOYSA-N	143.230	1.152	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CCC(=O)C1	39091263	CLOXAWYNXXEWBT-ZETCQYMHSA-N	199.250	1.633	0	50	ADAA	in-vitro
C[C@@H](CN(C)C)c1cnccn1	60263792	NOHCNCYWYBZEDT-QMMMGPOBSA-N	165.240	1.142	0	50	ADAA	
NC1(c2cccc(Cl)c2)COC1	67802752	RIWUKKHBJOMCEL-UHFFFAOYSA-N	183.638	1.524	0	50	ADAA	in-vitro
OCCCOCc1ccccc1F	68954538	YEYSOEFOGRDVJM-UHFFFAOYSA-N	184.210	1.725	0	50	ADAA	
CC(=O)c1cccc2c1CCNC2	123054986	ZOJQOFROUWBQLA-UHFFFAOYSA-N	175.231	1.535	0	50	ADAA	
Oc1ccnn1C1CCCC1	157078101	IKPIGXKTVCMHTL-UHFFFAOYSA-N	152.197	1.704	0	50	ADAA	
COC(=O)c1cccc2nonc12	220212756	YQSWAPPOVLNWGR-UHFFFAOYSA-N	178.147	1.009	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)C(=O)OCC2	221564765	MOPVVNQYYAUTKQ-UHFFFAOYSA-N	192.170	1.098	0	50	ADAA	
COC1=N[C@@H]2CCC[C@@H]3[C@H]1[C@@H]32	230113956	QRHVHDDACUNZEA-YWIQKCBGSA-N	151.209	1.460	0	50	ADAA	
NC[C@@H]1CCCN[C@H]1C1CCCCC1	238560401	PXVOUTKVNMCHRN-RYUDHWBXSA-N	196.338	1.894	0	50	ADAA	
C[C@@H](N)c1nccc(C(F)F)n1	306521260	MPYIKCQSDUSUCM-SCSAIBSYSA-N	173.166	1.434	0	50	ADAA	
NCC[C@H]1C[C@H](F)C1	1535641121	IKXNFKSMECKOEX-IZLXSQMJSA-N	117.167	1.083	0	50	ADAA	
c1cc(C2[N@]3CCC[N@@]23)ccn1	1857524730	VITHJQUDERGERS-RYUDHWBXSA-N	161.208	1.017	0	50	ADAA	
O=C(O)[C@H]1Cc2cc(F)c(O)cc21	2325895319	XRSQQTUZRASXNL-LURJTMIESA-N	182.150	1.256	0	50	ADAA	
CC(=O)Nc1ccc(C(C)=O)cc1	35845	WECHHDJTILFYQT-UHFFFAOYSA-N	177.203	1.848	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccc(OC)c(OC)c1	51282	OVAURWWPGDNSAN-QMMMGPOBSA-N	195.262	1.984	0	50	ADAA	
Cc1nc2sccn2c1C(=O)O	161789	VSQMBZXCDDTZAF-UHFFFAOYSA-N	182.204	1.402	0	50	ADAA	in-vitro
CC(=O)c1ccc(O)c(C)c1	164888	LXBHHIZIQVZGFN-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	in-man
Nc1nccc(-c2cccs2)n1	170329	IXOUSLAWDHODKH-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)c1ccsc1	170336	UPDVATYZQLTZOZ-LURJTMIESA-N	171.221	1.223	0	50	ADAA	in-vitro
c1ccc2c(c1)nc1n2CCNC1	236623	CVGPZQMGLKRVJV-UHFFFAOYSA-N	173.219	1.140	0	50	ADAA	
COc1ccc(OC)c(OC)c1	391982	AGIQIOSHSMJYJP-UHFFFAOYSA-N	168.192	1.712	0	50	ADAA	
Cc1nc(Cl)sc1C(=O)O	545160	LDUFDQVROYUUBS-UHFFFAOYSA-N	177.612	1.803	0	50	ADAA	in-vitro
O[C@@H]1CCc2ccccc21	901097	YIAPLDFPUUJILH-SECBINFHSA-N	134.178	1.666	0	50	ADAA	in-man
COc1ccccc1C=O	1090557	PKZJLOCLABXVMC-UHFFFAOYSA-N	136.150	1.508	0	50	ADAA	endogenous,in-man
COc1ccc(C(=O)C=O)cc1	1578776	LNZBSIXPXJKKDF-UHFFFAOYSA-N	164.160	1.077	0	50	ADAA	
CC[C@H](C)[C@@H](C)O	1598472	ZXNBBWHRUSXUFZ-NTSWFWBYSA-N	102.177	1.413	0	50	ADAA	in-vitro
Nc1cc(Cl)nc(C(F)(F)F)n1	1687782	UQLPLJKPRIYXRJ-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	in-vitro
C=CC(=O)OCC[C@H](C)OC(=O)C=C	2016621	FQMIAEWUVYWVNB-QMMMGPOBSA-N	198.218	1.223	0	50	ADAA	
CCC[C@@H](O)C(F)(F)Cl	2045673	IMEPYNYFNDKITM-SCSAIBSYSA-N	158.575	1.979	0	50	ADAA	
c1ccc([C@@H]2COCCN2)cc1	2513104	MHZXKVPCJBPNKI-JTQLQIEISA-N	163.220	1.348	0	50	ADAA	in-vitro
O=C(O)c1ccc2[nH]c(=O)ccc2c1	2513942	ZEGJLQZSCUPAPR-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
Fc1ccncc1	2525804	TTYVECQWCUJXCS-UHFFFAOYSA-N	97.092	1.221	0	50	ADAA	in-vitro
COc1cc(C)ccc1CO	4268009	OWHJPOQTVITJPQ-UHFFFAOYSA-N	152.193	1.496	0	50	ADAA	
COc1cc2c(c(OC)c1)C(=O)OC2	4666928	ODHPXVGFARBBSK-UHFFFAOYSA-N	194.186	1.374	0	50	ADAA	
C[C@@H]1CC[C@@H](CO)[C@H](CO)C1	4787482	VLTRIBKOTVZSAS-VGMNWLOBSA-N	158.241	1.023	0	50	ADAA	
Cc1ccc2c(c1)OCC(=O)CO2	6071319	SWUIQEBPZIHZQS-UHFFFAOYSA-N	178.187	1.335	0	50	ADAA	in-vitro
CNCc1cc(F)cc(F)c1	6481828	PAVCYIWPONYGCE-UHFFFAOYSA-N	157.163	1.684	0	50	ADAA	in-vitro
CNC(=O)NCc1cccs1	9875481	YMNUVVAEVVKZII-UHFFFAOYSA-N	170.237	1.177	0	50	ADAA	
CCCCNC(=O)[C@@H](N)[C@@H](C)CC	11959202	ZCLXOGKYLYWKDL-IUCAKERBSA-N	186.299	1.276	0	50	ADAA	
CC(=O)N1CCCCC[C@]1(C)C(=O)O	16696775	GRBDSYXZRZQYFL-SNVBAGLBSA-N	199.250	1.252	0	50	ADAA	in-vitro
Fc1ccc2c3c([nH]c2c1)CNCC3	19735912	OTGGOPSBNVEBDA-UHFFFAOYSA-N	190.221	1.953	0	50	ADAA	in-vitro
Cc1cccc2[nH]c(=O)[nH]c12	22129877	HCHIWZADTVYYAR-UHFFFAOYSA-N	148.165	1.165	0	50	ADAA	
CCOC(=O)c1ccc(C)cc1O	35101661	QABFSRANYBCWPK-UHFFFAOYSA-N	180.203	1.877	0	50	ADAA	
Cc1ncc(N)c(Cl)n1	39053493	OJDZCCVMFJMXDO-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CCn1c(=O)sc2cc(N)ccc21	39201390	NZXJETHXSNAQGR-UHFFFAOYSA-N	194.259	1.665	0	50	ADAA	
CC(=O)c1cc(F)c(N)c(F)c1	39953663	MLPXEMBDRBECQR-UHFFFAOYSA-N	171.146	1.750	0	50	ADAA	in-vitro
CC(C)(C)c1cnc(N)nc1	45817362	ATDUQDKYHUGGSO-UHFFFAOYSA-N	151.213	1.356	0	50	ADAA	
COc1ccc2c(c1)OC(=O)CC2	53296154	JHGVLAHJJNKSAW-UHFFFAOYSA-N	178.187	1.547	0	50	ADAA	biogenic,in-vitro
Nc1cccc(Cl)c1C=O	82406496	RNEANOJBDLVBRF-UHFFFAOYSA-N	155.584	1.735	0	50	ADAA	in-vitro
Cn1cc(Cl)c(=O)cc1Cl	90413664	ADFFJPJHMUFPRW-UHFFFAOYSA-N	178.018	1.692	0	50	ADAA	
Oc1ccc(Cl)nc1F	95093193	BIMOKDIOLXSHOZ-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCC(=O)C1	139045235	SAOBKJVHYFWLEL-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	in-vitro
C[C@H](C(=O)O)n1cnc2ccccc21	169616123	KPWHLUYPAQJXFJ-SSDOTTSWSA-N	190.202	1.682	0	50	ADAA	in-vitro
C[C@@]12CCNC[C@@H]1C2(F)F	238854085	MRRJNXMDOXBSNV-NTSWFWBYSA-N	147.168	1.251	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	253917894	QHBXVCQWOXVNJK-BQHMLIOBSA-N	151.253	1.770	0	50	ADAA	in-vitro
Cc1ncc2nccn2c1Cl	306502341	HJIUSYLYKAWGMV-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
C[C@H](N)C1(C(F)(F)F)CC1	306944556	YJNRAVSUTALLAK-BYPYZUCNSA-N	153.147	1.676	0	50	ADAA	
NCc1cc(CC2CC2)on1	725349675	OKNFPVBZGPQNBZ-UHFFFAOYSA-N	152.197	1.086	0	50	ADAA	
C[C@@H]1C[C@@H]1C(=O)c1ncc(CO)s1	757127333	YPMINFWOKBWNCG-VDTYLAMSSA-N	197.259	1.474	0	50	ADAA	
C=CC(=O)N[C@H](C1CC1)C(F)(F)F	1356521464	UWEWJAYIFGTURK-SSDOTTSWSA-N	193.168	1.630	0	50	ADAA	
Cc1cnnc(-c2ccnnc2)c1C	2356156404	ZXUHVHMVHCIKRL-UHFFFAOYSA-N	186.218	1.550	0	50	ADAA	
O=C1CCCN(Cc2ccccc2)C1	119573	BBQQULRBTOMLTC-UHFFFAOYSA-N	189.258	1.852	0	50	ADAA	in-vitro
Cc1nc2ncccc2cc1C(=O)O	154196	STQOBEMCYUGNTL-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	in-vitro
OCc1ccc(Cl)cc1	157482	PTHGDVCPCZKZKR-UHFFFAOYSA-N	142.585	1.832	0	50	ADAA	in-vitro
Cc1cc(C)n(C[C@@H](C)C(=O)O)n1	377151	JQGMPUXUJVGEAE-ZCFIWIBFSA-N	182.223	1.221	0	50	ADAA	in-vitro
O=C1CCCCCN1c1ccccn1	393904	JRMTZHXHEXFTMZ-UHFFFAOYSA-N	190.246	1.989	0	50	ADAA	in-vitro
CCO[C@H]1CCC[C@H](OCC)O1	394350	BIQXDHHBTSGBPW-RKDXNWHRSA-N	174.240	1.912	0	50	ADAA	in-vitro
Oc1ccc(C(F)(F)F)nc1	1529156	VFOBDHYPESAMAF-UHFFFAOYSA-N	163.098	1.806	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)c[nH]c1C	1729613	QWSFDUPEOPMXCV-UHFFFAOYSA-N	167.208	1.808	0	50	ADAA	in-vitro
Cc1c(Cl)ccc2c1NC(=O)C2=O	2169014	SFWRUGVSPIELCW-UHFFFAOYSA-N	195.605	1.783	0	50	ADAA	
Cc1cc(F)c(F)cc1O	2540270	IPSPOLUTNBCTIM-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	in-vitro
COC(=O)CN1CCCCCC1	2548218	GNUZJPUUUCAMNF-UHFFFAOYSA-N	171.240	1.035	0	50	ADAA	
O=C(Oc1ccccn1)C(F)(F)F	2557083	BJCXMOBNIFBHBJ-UHFFFAOYSA-N	191.108	1.549	0	50	ADAA	
CC(C)CO[P@@](C)(=O)C(N)=O	3175836	XCVYBEDGBAKJNH-LLVKDONJSA-N	179.156	1.646	0	50	ADAA	
NCCc1nc2c(s1)CCCC2	3708183	BDCAMWDLMRVNQN-UHFFFAOYSA-N	182.292	1.523	0	50	ADAA	in-vitro
CNC(=O)NCc1ccc(OC)cc1	4131037	BVFWCUQJVZGIBJ-UHFFFAOYSA-N	194.234	1.124	0	50	ADAA	
CC(C)NC(=O)OC(C)(C)C	5522551	JRFZNGUHKPPRHG-UHFFFAOYSA-N	159.229	1.920	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]nc2c1CCCC2	6658351	HESKTUHERVMQMI-UHFFFAOYSA-N	194.234	1.465	0	50	ADAA	in-vitro
NCc1coc(-c2ccccc2)n1	14808450	NGYFPQIRGGHIHK-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	in-vitro
NC(=S)C1CCCCC1	16137785	JMMKXVYQBRGGJF-UHFFFAOYSA-N	143.255	1.853	0	50	ADAA	in-vitro
Cc1cc2nc(C(=O)O)cc(C)n2n1	19093300	MRDPXJMGOYYABT-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@]1(F)c1ccccc1	21989307	ULOVTWLQHAOUKT-WCBMZHEXSA-N	180.178	1.956	0	50	ADAA	in-vitro
COC(=O)c1c(O)cccc1OC	32164906	YRJIMTHQIPOSJR-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	in-vitro
NCCNCc1cccc(Cl)c1	32919754	WFDIONAMRSWISW-UHFFFAOYSA-N	184.670	1.388	0	50	ADAA	
Nc1ncc(C2CCC2)s1	39366094	XMWHARKMQLUURY-UHFFFAOYSA-N	154.238	1.993	0	50	ADAA	
O=C(O)C[C@@H]1OCCc2sccc21	57218600	CFDQXNKTGGIRFL-ZETCQYMHSA-N	198.243	1.837	0	50	ADAA	in-vitro
C[C@@H]1Nc2ccccc2C(=O)N1C	59047392	RJXMOZGBHMZNRM-SSDOTTSWSA-N	176.219	1.530	0	50	ADAA	
O=c1[nH]c2ccc(Cl)cc2o1	95080696	MATCZHXABVLZIE-UHFFFAOYSA-N	169.567	1.775	0	50	ADAA	in-vitro
O=Cc1ccn([C@H]2CCCCO2)n1	97756642	JNTXHAJHUREAED-SECBINFHSA-N	180.207	1.395	0	50	ADAA	
C[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](CO)(C3)C2	100053855	YANGLOGEEOBUMT-WRWGMCAJSA-N	195.306	1.667	0	50	ADAA	world
NC(=O)C12CC3[C@@H]4[C@@H](C[C@H](C1)[C@@H]34)C2	103967586	LZLALMFTUUNRBN-GNADHZBGSA-N	177.247	1.154	0	50	ADAA	
O=C(O)c1csc(S)n1	116174931	UZWWFFJHMATGGR-UHFFFAOYSA-N	161.207	1.130	0	50	ADAA	in-vitro
C[C@@H](c1ccccc1)N1CC[C@@H](N)C1	130752658	UPDDLDNYCOENHW-CMPLNLGQSA-N	190.290	1.781	0	50	ADAA	in-vitro
CC(F)(F)c1ccnc(C(=O)O)c1	214468856	FKLBBOIDPFGQMF-UHFFFAOYSA-N	187.145	1.892	0	50	ADAA	
N=c1ncccn1Cc1ccccc1	220467607	HSRVNTXNHCVCEG-UHFFFAOYSA-N	185.230	1.411	0	50	ADAA	
C=CC(=O)NCc1cnc(C2CC2)o1	888098818	VTYMZZIEVRORHE-UHFFFAOYSA-N	192.218	1.354	0	50	ADAA	
CC12CCC(CN)(CC1)OC2	1772715606	SEPWKGDNATVKPF-UHFFFAOYSA-N	155.241	1.294	0	50	ADAA	
Cc1cc(Br)c(C)nn1	1772716945	HZGKQBREDQLXBA-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	
COC(=O)c1c(N)cccc1F	164468	VKJYAPKCOSGXAD-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
COc1cc(N)c(C)cc1NC(C)=O	296769	KFBCURBQARPDBF-UHFFFAOYSA-N	194.234	1.544	0	50	ADAA	
O=S1(=O)CC[C@@H]2CC=CC[C@H]21	1232751	NTHADLFTOIMHGB-JGVFFNPUSA-N	172.249	1.140	0	50	ADAA	
Cc1ccc(C=C(C(=O)O)C(=O)O)o1	1642491	STUYIPPGFOEHIL-UHFFFAOYSA-N	196.158	1.141	0	50	ADAA	
CN(CC(=O)O)c1ccccc1	1716710	DVYVBENBIMEAJZ-UHFFFAOYSA-N	165.192	1.207	0	50	ADAA	in-vitro
CC(C)c1nsc(N)n1	2506755	LSGLMPMOLFSULL-UHFFFAOYSA-N	143.215	1.244	0	50	ADAA	
Clc1ccn2nccc2n1	2523098	WEPRLWNMBTYGGD-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccc(Cl)nc1	2598034	HNMKCAOYIPYXRD-UHFFFAOYSA-N	199.637	1.841	0	50	ADAA	in-vitro
COc1cccc(C(=O)C=O)c1	4204405	SIHYQEYAJMDKQH-UHFFFAOYSA-N	164.160	1.077	0	50	ADAA	in-vitro
CCN(CC)CC[C@@H](C)N	6662212	MYILNZVZVCMGRB-MRVPVSSYSA-N	144.262	1.066	0	50	ADAA	in-vitro
Cc1ccnc(N)c1Br	21981811	PDFCXUVNUUYYOI-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=C1CCC[C@@H]2CCC[C@@H]2N1	34253953	CXRKWIQYHMFJMD-YUMQZZPRSA-N	153.225	1.455	0	50	ADAA	
Clc1cnc2nc[nH]c2c1	36243890	ILPMNVPFPXMQAD-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CCCN[C@H](CC(C)C)C(=O)O	37182768	JTPOUDKPAGSBBA-MRVPVSSYSA-N	173.256	1.485	0	50	ADAA	
CC(C)[C@@H]1CCOC(=O)C1	39275082	YQBZIFFQEPWLLH-SSDOTTSWSA-N	142.198	1.596	0	50	ADAA	
CCc1c[nH]nc1[C@H]1CCCNC1	67642078	KYLPWUWFELGMFW-VIFPVBQESA-N	179.267	1.439	0	50	ADAA	
Cc1ccc2nc(C(=O)O)c(C)n2c1	91297014	FCAKFFOHEXKACL-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	in-vitro
CNc1nc(Cl)ccc1N	91297519	QPUXFBYDNRQUER-UHFFFAOYSA-N	157.604	1.359	0	50	ADAA	in-vitro
COC12CC3C[C@@H](C1)C(N)[C@@H](C3)C2	142998295	AVCMRZFKXQGNGB-BJYFRKOGSA-N	181.279	1.539	0	50	ADAA	in-vitro
Fc1cncc(-c2cc[nH]n2)c1	146388375	YGGVCDUMBWCLOG-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
C=CCOC1(C)CCNCC1	146567535	XGOONJGQNKCWLR-UHFFFAOYSA-N	155.241	1.331	0	50	ADAA	
Cc1c(O)ccc2c1CCNC2	148090051	SCZFBZIEMXKKDS-UHFFFAOYSA-N	163.220	1.346	0	50	ADAA	
O=[S@@](O)c1c(F)cc(F)cc1F	197181764	GTKHVOMJVAUKHB-UHFFFAOYSA-N	196.149	1.685	0	50	ADAA	
Cc1c[nH]c2nccc(N)c12	206022831	MSPDBEMMMAWEQM-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	
C1C[C@@H]2CNC[C@H]2[C@H](N2CCCC2)C1	601014835	YREKLBLLFZUGDS-IJLUTSLNSA-N	194.322	1.470	0	50	ADAA	
Fc1cc2nc(Cl)ccn2n1	606301444	UXMFYBHMLSTIGE-UHFFFAOYSA-N	171.562	1.522	0	50	ADAA	
C[C@H]1CCC(=O)C[C@H]1N(C)C	725358717	AXVPMSJWLMFBHU-IONNQARKSA-N	155.241	1.306	0	50	ADAA	
CCC1(C)CC(N)C1	1535646065	QOCVYUYIZOJYLU-UHFFFAOYSA-N	113.204	1.524	0	50	ADAA	
NC(=O)c1cc(Cl)nc(Cl)c1	153954	CFYBBFGXTQBLQV-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)ccnc1C	156667	DIZHKKYVLBSXAW-UHFFFAOYSA-N	179.219	1.875	0	50	ADAA	in-vitro
COc1ccc(CCN)cc1OC	388739	ANOUKFYBOAKOIR-UHFFFAOYSA-N	181.235	1.205	0	50	ADAA	endogenous,investigational
Cc1ccc(C(=O)O)cc1O	395649	ZQLCWPXBHUALQC-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	
CCN(CC)Cc1ccc(CN)cc1	4218343	UYVJKNXIPRXTID-UHFFFAOYSA-N	192.306	1.987	0	50	ADAA	in-vitro
CC(C)(C)c1oncc1C(=O)O	8700103	SNIVEZNBBKELAU-UHFFFAOYSA-N	169.180	1.670	0	50	ADAA	
CCOc1ccccc1CCCN	9245908	ITVNSLFHPCLQQF-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
COc1ccccc1C[C@@H]1CCNC1	15020840	UROIFXYGKPQQPA-JTQLQIEISA-N	191.274	1.847	0	50	ADAA	in-vitro
COc1ccc2c(C)n[nH]c2c1	16677928	VDRWFBGSDLRPLK-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	in-vitro
COc1cc2[nH]ncc2cc1N	16678132	GHEKVHASRAQCNU-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	in-vitro
COc1c(F)c(F)nc(F)c1F	19093750	PBQDQTXTAWOJPP-UHFFFAOYSA-N	181.088	1.647	0	50	ADAA	in-vitro
CC1CCN(C[C@H]2CCCN2)CC1	32556280	BSCDPMBBVBXWJY-LLVKDONJSA-N	182.311	1.470	0	50	ADAA	in-vitro
CSC(=S)n1ccnc1	34621807	ZSKBYJIWBCCFMF-UHFFFAOYSA-N	158.251	1.379	0	50	ADAA	
COC(=O)c1ccc(Cl)c(O)c1	36459219	JTYWGSFSTNIJTA-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	
CCOC(=O)c1ncoc1CC	43304217	GBYIDBVZBQLCLF-UHFFFAOYSA-N	169.180	1.414	0	50	ADAA	in-vitro
COC(=O)c1cnc(C)s1	47843775	WJPVCUYKYLWTPC-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
C[C@@H]1Oc2ccc(F)cc2NC1=O	58235319	YXPWKASGRAGXCE-YFKPBYRVSA-N	181.166	1.545	0	50	ADAA	
O=c1c(CO)coc2ccccc12	62718777	CCUIZOSFSPCGLS-UHFFFAOYSA-N	176.171	1.285	0	50	ADAA	
CCCC1(C(=N)N)CCOCC1	64038081	RWSJXXQNSSBQCP-UHFFFAOYSA-N	170.256	1.519	0	50	ADAA	
COc1ccccc1[C@@H](C)NC(C)=O	70218319	FDMURJVAHHFDMZ-MRVPVSSYSA-N	193.246	1.892	0	50	ADAA	
COC(=O)c1cnc(OC)c(C)c1	72221932	RYHJIMBSUHCONW-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	
COc1nccc(C(=O)O)c1Cl	72482152	GLKKQNFVOGCQFU-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCNCC1	100306879	ZGPRBCDHKVQKSB-SRVKXCTJSA-N	192.306	1.104	0	50	ADAA	
Cc1cc2nsnc2cc1N	138301391	HVYGXYVHTCFYPM-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	in-vitro
CCN(C(=O)NO)c1ccccc1	148284534	YRPLIRIFSXIAGC-UHFFFAOYSA-N	180.207	1.612	0	50	ADAA	
Cc1cc(N)c(F)c(F)c1	259452106	MAYYABNQVXVFAO-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
O=c1ccccn1CC1CC(F)(F)C1	307052598	USQMMKAJSPVVCR-UHFFFAOYSA-N	199.200	1.894	0	50	ADAA	
C=CC(=O)NC1(C2(C)CC2)CC1	307138966	AMRRANBXHKXJBK-UHFFFAOYSA-N	165.236	1.621	0	50	ADAA	
CNC(=O)c1ccc(C(C)=O)cc1F	335959350	MTPWIVVRRJHGMF-UHFFFAOYSA-N	195.193	1.388	0	50	ADAA	
C[S@@](=O)(=NC#N)C1CCCCC1	536957766	PMNOLNOAOUCWMO-LBPRGKRZSA-N	186.280	1.898	0	50	ADAA	in-vitro
Nc1ccc(C(=O)N2CCCC2)cc1	128107	WDNQOCWBZBGFHU-UHFFFAOYSA-N	190.246	1.505	0	50	ADAA	in-vitro
O=Cc1cc(C(=O)O)cs1	334109	DZWLJMCEXWXWRY-UHFFFAOYSA-N	156.162	1.259	0	50	ADAA	in-vitro
c1cc(C2CCNCC2)ccn1	882287	RGBWBVGQZFJTEO-UHFFFAOYSA-N	162.236	1.549	0	50	ADAA	
CN1C(=O)C[C@H](c2ccccc2)C1=O	896887	WLWFNJKHKGIJNW-SECBINFHSA-N	189.214	1.159	0	50	ADAA	world
COc1ccc(C(C)=O)c(OC)c1O	2146960	RXUBOGMCVKRPOH-UHFFFAOYSA-N	196.202	1.612	0	50	ADAA	
CN(C)Cc1ccccc1N	2243616	XQWHZHODENELCJ-UHFFFAOYSA-N	150.225	1.330	0	50	ADAA	in-vitro
CC[C@H](C(=O)O)[C@H](CC)C(=O)O	2578809	KJXMXCRSMLOXBM-WDSKDSINSA-N	174.196	1.208	0	50	ADAA	
CC(C)c1cc(N)on1	2651886	GHLVMBXOBZVJIC-UHFFFAOYSA-N	126.159	1.380	0	50	ADAA	in-vitro
Cc1ccc2c(c1)nc(N)n2C	5116292	VJDQEQWPZTVEIN-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
Nc1ccccc1SCC(=O)O	8435803	UQDYTUWNBVAHEE-UHFFFAOYSA-N	183.232	1.446	0	50	ADAA	
CCC(=O)Nc1ccc(OC)cc1N	8703563	YGJJWAQBSFELGN-UHFFFAOYSA-N	194.234	1.626	0	50	ADAA	in-vitro
N[C@@H](CC1CCCCC1)C(=O)O	12368795	ORQXBVXKBGUSBA-QMMMGPOBSA-N	171.240	1.369	0	50	ADAA	in-vivo
C[C@H](N)c1nnc2n1CCCCC2	12505211	WQCTXDFTGIHMRX-ZETCQYMHSA-N	180.255	1.024	0	50	ADAA	
CC(C)Cc1noc([C@H](C)N)n1	19089581	UADCXLYXFTVSFE-LURJTMIESA-N	169.228	1.288	0	50	ADAA	
Nc1c(F)ccc(F)c1C(=O)O	20475943	SQDLZADADYUWLA-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
Nc1ccc(C=O)c(Cl)c1	25560396	PFZVIGWKAMJZJN-UHFFFAOYSA-N	155.584	1.735	0	50	ADAA	in-vitro
O=C1CCc2cccnc21	25923453	ZULJQRMXUOTWBU-UHFFFAOYSA-N	133.150	1.211	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)C)no1	39104379	MZQZIIYKXQXEPE-UHFFFAOYSA-N	169.180	1.585	0	50	ADAA	
CCOCc1ccncc1	39206211	GXZWAPVIGBCWCM-UHFFFAOYSA-N	137.182	1.618	0	50	ADAA	
Nc1cn(-c2ccccc2)cn1	66054566	POFSKATYJIOBBK-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC=O)C2	100988690	VXTYQZJDZLGGOE-QXEWZRGKSA-N	181.279	1.947	0	50	ADAA	
N=C(NO)c1ccc2occc2c1	117395486	RWOAWMSQPZJZLX-UHFFFAOYSA-N	176.175	1.737	0	50	ADAA	
COC(=O)N1CC2=C(CC=CC2)C1	261494955	XFPCDEMIRJYFSR-UHFFFAOYSA-N	179.219	1.715	0	50	ADAA	
NC[C@H]1CC[C@@H]2CCC[C@H]12	307079336	FWJJNSBDUXSGDK-YIZRAAEISA-N	139.242	1.771	0	50	ADAA	
O=C(O)C1=C(Cl)CC1	1772715783	ODHAMWGIQHTSHT-UHFFFAOYSA-N	132.546	1.358	0	50	ADAA	
O=C(O)[C@H]1CCC2(CCCC2)NC1	1857778268	SWIVZTMYMPZKOM-QMMMGPOBSA-N	183.251	1.383	0	50	ADAA	
COC(=O)c1cc(N)cc(C2CC2)c1	1857779939	DBJZXPKEWPSHFC-UHFFFAOYSA-N	191.230	1.933	0	50	ADAA	
NNc1c(Cl)cncc1Cl	162971	IKQCIXCXRNHCFB-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
Cc1nc2ccc(N)cc2nc1C	169546	QBZGAULXCVZXFL-UHFFFAOYSA-N	173.219	1.829	0	50	ADAA	in-vitro
C1=CC2(CC1)OCCO2	388286	ATFWVBMLTLPOHI-UHFFFAOYSA-N	126.155	1.080	0	50	ADAA	in-vitro
COc1ccc(O)cc1OC	388573	SMFFZOQLHYIRDA-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	biogenic,in-vitro
COc1cc(NC(C)=O)ccc1N	390171	UFZGWYKCLSCGHV-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	in-vitro
c1ccc(-c2nnco2)cc1	529072	ZEOMRHKTIYBETG-UHFFFAOYSA-N	146.149	1.737	0	50	ADAA	in-vitro
Fc1ccc(N2CCNCC2)cc1F	2509714	VRVIKRZIQWEYFB-UHFFFAOYSA-N	198.216	1.374	0	50	ADAA	in-vitro
CC(C)C[C@@H](O)C(=O)OC(C)C	2522790	VQIAGTIGPQKFBY-MRVPVSSYSA-N	174.240	1.345	0	50	ADAA	in-vitro
COc1cccc([C@H](N)CCO)c1	2530236	LZAZWHZPRDEQQK-SNVBAGLBSA-N	181.235	1.077	0	50	ADAA	
C[C@@H](N)CCc1ccco1	3882375	FMXPHTQMUMXJKJ-SSDOTTSWSA-N	139.198	1.559	0	50	ADAA	in-vitro
Clc1ncc2cc[nH]c2n1	4198795	HJOQGBBHVRYTDX-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)c(F)c1F	4268498	MMVSLKNBOJAPEC-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
Cc1ncc(Br)n1C	4352760	WIRCWIXZNDCIST-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
O=C(O)c1scc2c1OCCO2	5177765	DCCRIIFBJZOPAV-UHFFFAOYSA-N	186.188	1.218	0	50	ADAA	in-vitro
CC(=O)NC1CCCC1	5378201	JTSGEWHPQPAXOR-UHFFFAOYSA-N	127.187	1.065	0	50	ADAA	in-vitro
C[C@H](O)[C@@H]1C=CCCC1	5735416	FRVOBIGHGFLOGN-JGVFFNPUSA-N	126.199	1.724	0	50	ADAA	
C[C@@H]1CC(=O)C[C@@H](C)O1	5735554	FZXBJPDVINOGBR-PHDIDXHHSA-N	128.171	1.143	0	50	ADAA	in-vitro
COc1ccc(C[C@@H](C)N)c(OC)c1	6036825	DQWOZMUBHQPFFF-MRVPVSSYSA-N	195.262	1.594	0	50	ADAA	in-vitro
Oc1nc(S)ncc1Cl	6565555	PPZCMIFVHYZLQV-UHFFFAOYSA-N	162.601	1.124	0	50	ADAA	
CC[C@H](CO)NCC1CCCCC1	10474408	FKTXWIOLQIBLKJ-LLVKDONJSA-N	185.311	1.927	0	50	ADAA	
Cc1nc2ccccn2c1CN	11570024	XMHJAFWCJJRDBR-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	in-vitro
O=Cc1cccc(Cl)n1	14982470	XTRLIKXVRGWTKW-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
NCc1ccc(C2OCCO2)cc1	38342040	NUKQIICQHKOVHB-UHFFFAOYSA-N	179.219	1.191	0	50	ADAA	in-vitro
CC(C)[C@H]1CCCNC1	42383630	FKEYLVBZOQMOOV-QMMMGPOBSA-N	127.231	1.642	0	50	ADAA	in-vitro
N[C@@H]1CCCCC1(F)F	51971841	KATJLSLKDKAWTG-RXMQYKEDSA-N	135.157	1.523	0	50	ADAA	in-vitro
Nc1cccnc1OC(F)(F)F	98178559	CUEOPNNIXGYENY-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	
COCCCN[C@@H]1C[C@H]2CC[C@H]1C2	100864290	HNZZYTWEVTVZQF-GARJFASQSA-N	183.295	1.801	0	50	ADAA	
C/C=C/C[C@@H]1CCCNC1=O	133778699	IRVYJPZFFCKHSH-UFUPEUMYSA-N	153.225	1.479	0	50	ADAA	in-vitro
O=C(O)c1cccc2ncncc12	212574582	SAEANAIRQNGUJY-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	
Nc1ncnc2[nH]cc(Cl)c12	238704227	ZIJSVOKDKVAEDE-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21	257355388	ALGYNBXGDXXSEN-UIAUGNHASA-N	124.183	1.023	0	50	ADAA	
O=C(O)c1ccc2[nH]ncc2c1Cl	259584595	XSQUXNABXVRJHD-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
Cc1cc(N2CCC[C@H]2CF)ncn1	335318698	SBQXWZGEBMTFAM-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
CCOC(=O)[C@@H]1[C@H](C)C[C@@H](C)N[C@@H]1C	675050898	ZBCGCJNPSKFGBN-ZYUZMQFOSA-N	199.294	1.572	0	50	ADAA	
NC[C@H]1CC[C@H](C2CCCCC2)CN1	757212088	LNYAPXUEOUDEIO-NWDGAFQWSA-N	196.338	1.894	0	50	ADAA	
N[C@H](C1CCC1)C1(O)CCCCC1	958528196	NWTJLSGPMCPMAG-SNVBAGLBSA-N	183.295	1.809	0	50	ADAA	
CCOC(=O)CC(=O)c1ccco1	166616	PKHYBBXBBXOGMZ-UHFFFAOYSA-N	182.175	1.416	0	50	ADAA	biogenic,in-vitro
C[C@@H](O)c1cccc(N)c1	404425	QPKNDHZQPGMLCJ-ZCFIWIBFSA-N	137.182	1.322	0	50	ADAA	in-vitro
COc1ccc(OC[C@@H](C)O)cc1	2556879	VRJJZESAMSRBTH-MRVPVSSYSA-N	182.219	1.455	0	50	ADAA	in-vitro
COCCSc1ccccn1	6712870	OSUFCDCRGZLOSM-UHFFFAOYSA-N	169.249	1.820	0	50	ADAA	
COCCNC/C=C/c1ccccc1	8469008	WBCLIMQLSCPAIZ-VMPITWQZSA-N	191.274	1.936	0	50	ADAA	
O=C(O)c1cc2cccn2cn1	8729858	OAZGQWMFODAEEV-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1CCCC2=O	22015598	RXCHZIBXSFNHPN-UHFFFAOYSA-N	190.198	1.904	0	50	ADAA	
COC(=O)c1c(O)cccc1Cl	34347114	MJCVQYOLCAQONS-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
Nc1cc(F)c(F)cc1C=O	39063080	BGMQLFXMHIFJKV-UHFFFAOYSA-N	157.119	1.360	0	50	ADAA	in-vitro
COC(=O)c1c(F)cc(N)cc1F	39083286	UWPLTCWTTVMXCM-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
Clc1cc2[nH]ncc2cn1	72338659	AAJIQIWPVIWCGA-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=C(O)c1cccn1C(F)F	84888483	HXSZUXJGFSJJNV-UHFFFAOYSA-N	161.107	1.581	0	50	ADAA	in-vitro
CCC(CC)n1cnc(N)c1	117138832	UDURNGGLMRPTQF-UHFFFAOYSA-N	153.229	1.826	0	50	ADAA	
OCc1cc(O)ncc1C(F)(F)F	238724483	CWQOHGDZADVISF-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
CC(F)(F)C1(CN)CCC1	258557860	QCDUBOJOAYABMF-UHFFFAOYSA-N	149.184	1.771	0	50	ADAA	
CC1(C)CC[C@H](C(=O)O)CO1	306147552	QJOGISLWWSNCOS-LURJTMIESA-N	158.197	1.276	0	50	ADAA	
CC(C)[C@H](N)[C@@]1(O)CCC[C@@H](C)C1	958527640	CJKUHRDYKRVJNE-OUAUKWLOSA-N	185.311	1.911	0	50	ADAA	
CC(=O)c1ccc(O)cc1F	157340	ZCZIRBNZMFUCOH-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
COC(OC)c1ccnc(C)n1	166503	VDXHJWMLYFVGDL-UHFFFAOYSA-N	168.196	1.076	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)c1cccc(F)c1	170057	GZNJUJNKZBHINS-QMMMGPOBSA-N	183.182	1.300	0	50	ADAA	in-vitro
CN1Cc2ccccc2C1=O	397856	JHMBTUMIVBSJFS-UHFFFAOYSA-N	147.177	1.272	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCC[C@@H]1O	1081420	WOGRTPJVNNCUKN-YUMQZZPRSA-N	172.224	1.101	0	50	ADAA	
CCOC(=O)CC(=O)CC(C)C	1695424	FNVGQABNHXEIBU-UHFFFAOYSA-N	172.224	1.555	0	50	ADAA	in-vitro
CCC[C@@H](C)COC(C)=O	2036784	UZTVUHTZGGZFCI-SSDOTTSWSA-N	144.214	1.986	0	50	ADAA	
NNc1nc2ccc(F)cc2s1	2455660	QODXZESJVXQCSC-UHFFFAOYSA-N	183.211	1.721	0	50	ADAA	in-vitro
O=C(NCCO)c1cccc(Cl)c1	2822336	WGQQLFYOIGBNNF-UHFFFAOYSA-N	199.637	1.062	0	50	ADAA	
CCOC(=O)[C@H](C)CC	4261992	HCRBXQFHJMCTLF-ZCFIWIBFSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
c1csc(CNC[C@H]2CCCO2)n1	4298835	BJQDUWDHDLFWMO-MRVPVSSYSA-N	198.291	1.412	0	50	ADAA	
NCc1ccc(C(F)(F)F)o1	12370867	MMOMFJIMQXUJMQ-UHFFFAOYSA-N	165.114	1.757	0	50	ADAA	in-vitro
Oc1cccc2nsnc12	12375028	HYQIDLQSPAWDSE-UHFFFAOYSA-N	152.178	1.397	0	50	ADAA	
C[C@@H](NC(=O)C1CCC1)[C@@H]1CCCO1	12383249	ARJGGEBMIWOUIW-SCZZXKLOSA-N	197.278	1.470	0	50	ADAA	
O=C1Cc2cc(F)c(Cl)cc2N1	19615752	QDUXBJGXHPPFJG-UHFFFAOYSA-N	185.585	1.974	0	50	ADAA	in-vitro
COC(=O)c1ccc([C@@H](C)N)cc1	19722312	XSYGLHLLQZGWPT-SSDOTTSWSA-N	179.219	1.493	0	50	ADAA	in-vitro
Cc1ccn2cc(C=O)nc2c1	19767913	AETJTTLBDVLRJO-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
O=C1COc2cc(F)ccc2N1	32911293	TXRXHEOGQVPEBT-UHFFFAOYSA-N	167.139	1.157	0	50	ADAA	in-vitro
CC(C)c1ncc(N)cn1	36895495	UQHUGWKIMAKEBO-UHFFFAOYSA-N	137.186	1.182	0	50	ADAA	
O=C(O)c1c[nH]c2ccc(Cl)nc12	44713380	TZSOQTONJMMMMC-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
Nc1ccc(Br)c(F)n1	71256953	SJXWFNBZBXZDCL-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
CN(C)c1ccc(Cl)cn1	83119827	VZQQSMKAAURLQZ-UHFFFAOYSA-N	156.616	1.801	0	50	ADAA	in-vitro
Cc1nc(C2CC2)[nH]c(=O)c1F	83138106	FXCKDHQABXFVCN-UHFFFAOYSA-N	168.171	1.095	0	50	ADAA	
C[C@@H](O)c1ncc(F)cc1F	95630924	NMGPUCUNYDZMBE-SCSAIBSYSA-N	159.135	1.413	0	50	ADAA	
Nc1nc2c(N)cc(F)cc2o1	97757450	NGNPTWSPSMTDRG-UHFFFAOYSA-N	167.143	1.131	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@H](O)C1	103673591	WIYNOPYNRFPWNB-JIGDXULJSA-N	128.215	1.803	0	50	ADAA	in-vitro
Cc1cnc(CCO)c(C)c1	136672249	JJWHNEPBZFMEJS-UHFFFAOYSA-N	151.209	1.233	0	50	ADAA	
Cc1cccc(C[S@@](=O)O)c1	139347305	ONVKJLGKCWBMEI-UHFFFAOYSA-N	170.233	1.717	0	50	ADAA	
CCOC(=O)c1ccnc(CC)c1	169219343	SEGWFGBGQPUZSD-UHFFFAOYSA-N	179.219	1.821	0	50	ADAA	
CC1CC2(C1)CC(N)C2	222300331	HNSQDRPSWJURLS-UHFFFAOYSA-N	125.215	1.524	0	50	ADAA	
Cc1nccc(N2C[C@H](F)[C@H](F)C2)n1	336268041	NKADXHQPOCQHLD-OCAPTIKFSA-N	199.204	1.281	0	50	ADAA	
CC1(C)CNCc2c[nH]nc2C1	536948777	WTRISRPFOHFYNZ-UHFFFAOYSA-N	165.240	1.082	0	50	ADAA	
Cc1cc(C)cc([C@@H]2C[C@H]2C(N)=O)c1	1857801016	ZMQWPLCCQWVQPK-WDEREUQCSA-N	189.258	1.892	0	50	ADAA	
Cc1cc(=O)cc(C)n1C	31212	KXVUMEAPZKTOCS-UHFFFAOYSA-N	137.182	1.002	0	50	ADAA	
Cc1ccc2nccn2c1	170149	VKVFDPQDGZSLJK-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
C[n+]1ccccc1-c1ccccn1	343329	JXBCKGDMEUICJN-UHFFFAOYSA-N	171.223	1.573	0	50	ADAA	
COc1cccc([C@H](C)O)c1	394814	ZUBPFBWAXNCEOG-ZETCQYMHSA-N	152.193	1.749	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(OC(C)=O)c1	409570	ONWKGGFEPJUBHK-UHFFFAOYSA-N	193.202	1.570	0	50	ADAA	in-vitro
C[C@@](N)(C(=O)O)c1cccs1	2043259	DJXMNZLSBCANRG-ZETCQYMHSA-N	171.221	1.007	0	50	ADAA	in-vitro
CCN1CCCC1	2382627	ONQBOTKLCMXPOF-UHFFFAOYSA-N	99.177	1.102	0	50	ADAA	in-vitro
CCOC(=O)C(CC)CC	2522807	MJGSLNIPTRPYJV-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
COc1cc2c(cc1O)[C@@H](C)NCC2	3847233	CBMULJVNWNTWJM-SSDOTTSWSA-N	193.246	1.608	0	50	ADAA	in-vitro
c1ccc(C[C@@H]2CNCCO2)cc1	6096562	YZFCMGWCEXUGFX-LLVKDONJSA-N	177.247	1.218	0	50	ADAA	in-vitro
Brc1c[nH]cn1	8294972	FHZALEJIENDROK-UHFFFAOYSA-N	146.975	1.172	0	50	ADAA	in-vitro
COc1ccc(Cl)cn1	8494087	NPYYXUYLIHZYOU-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
COc1cc2c(cc1N)OCO2	12419687	BKYQHRSVSLQLLQ-UHFFFAOYSA-N	167.164	1.006	0	50	ADAA	
N[C@@H]1CCOc2ccc(F)cc21	16082987	WVQYSVLMDHXHOV-MRVPVSSYSA-N	167.183	1.608	0	50	ADAA	in-vitro
Nc1ccc2cnoc2c1	18615557	PWLPLUATWXICAC-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	in-vitro
CC[C@@H](C)NCC(F)(F)F	19504670	WQZJSZUKKVQKEC-RXMQYKEDSA-N	155.163	1.937	0	50	ADAA	
CCOC(=O)Nc1ccc(O)cc1	20212823	BECNKUVYBNETOM-UHFFFAOYSA-N	181.191	1.961	0	50	ADAA	in-vitro
Cc1nc(NC2CC2)sc1C(=O)O	36047687	MSFNCZKXXFXTHP-UHFFFAOYSA-N	198.247	1.724	0	50	ADAA	in-vitro
O=C(CF)c1ccc(O)cc1	39054736	GWZZQBNFCRWWLE-UHFFFAOYSA-N	154.140	1.544	0	50	ADAA	
Oc1nc(=S)nc2ccccn12	71773354	RIOLMTBQALJXCK-UHFFFAOYSA-N	179.204	1.164	0	50	ADAA	
FC(F)(F)c1cnc2c(c1)CNC2	71791092	SXVAWVOBVDWMMD-UHFFFAOYSA-N	188.152	1.704	0	50	ADAA	
Nc1cc(F)cc(F)c1C=O	95930666	VANKEUNZTVVEDG-UHFFFAOYSA-N	157.119	1.360	0	50	ADAA	
COc1cc(F)cc(/C=C/C(=O)O)c1	115903963	IMYBFKQCTCBNPY-NSCUHMNNSA-N	196.177	1.932	0	50	ADAA	in-vitro
OCc1cc(Cl)nc(Cl)n1	143579775	YSFXKEAJJBEXJI-UHFFFAOYSA-N	179.006	1.276	0	50	ADAA	in-vitro
COC1=N[C@@H]2C=C[C@]34C=CC=C[C@@]23[C@H]14	247827309	GHEVKTRIJJZXFL-LSKIRQOJSA-N	185.226	1.712	0	50	ADAA	
FC1=CCCN(Cc2cc[nH]n2)C1	306694290	SRZMKBKQXINCHP-UHFFFAOYSA-N	181.214	1.469	0	50	ADAA	
CCN1C[C@@H](C)O[C@@H](C(F)(F)F)C1	306712989	VBEWIAJUWHAWDF-RNFRBKRXSA-N	197.200	1.658	0	50	ADAA	
C=CC(=O)N[C@H](C)[C@H]1CC1(F)F	952885086	XQSBHPAVKQJTOD-PHDIDXHHSA-N	175.178	1.332	0	50	ADAA	
N[C@H](C1CCC1)C1(O)CCC1	958528851	WPQAEHJQRSDNAU-MRVPVSSYSA-N	155.241	1.029	0	50	ADAA	
CNC(=O)Nc1ccccc1F	39688	KCHHKGGVOQEHPF-UHFFFAOYSA-N	168.171	1.577	0	50	ADAA	
COc1ccc(NC(C)=O)cc1OC	78287	DZPYVOWPTBVRJR-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
CC(=O)c1cc[nH]c1	153020	KHHSXHXUQVNBGA-UHFFFAOYSA-N	109.128	1.217	0	50	ADAA	in-vitro
Cn1ncc(C=O)c1-c1ccccc1	159058	DLMVCAXLQMJYHP-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1ccccc1Cl	169784	NXXFYRJVRISCCP-MRVPVSSYSA-N	199.637	1.815	0	50	ADAA	in-vitro
N=C(O)[C@@H]1CCCCC1=O	499400	VEJFDOHDNHTOHW-RXMQYKEDSA-N	141.170	1.281	0	50	ADAA	
O=C(O)c1ccc2cccnc2c1	2563266	WXXVQWSDMOAHHV-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	
Cc1nccn1-c1ccccc1C=O	2563695	BNOJZJUNSOKVQD-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)C(=O)O)c(C)c1	3676802	RAXDTKWYXLIFNK-SECBINFHSA-N	179.219	1.388	0	50	ADAA	in-vitro
Cn1nc(-c2ccccc2)cc1C=O	5177732	XFGHBJQGDDYIKS-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
CCc1ccnc(N)c1	5197422	SJWHILBZPGQBJE-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
CC1(C(=O)O)CCCC1	5762220	MNIBBVOEXUQHFF-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	in-vitro
Cc1cc(=S)[nH]cn1	7996563	HCADPDLQEAZJJN-UHFFFAOYSA-N	126.184	1.448	0	50	ADAA	
C[C@H]1Cc2ccccc2N1CC(=O)O	11863667	HRKSSOYXXRCQAM-QMMMGPOBSA-N	191.230	1.522	0	50	ADAA	in-vitro
O=C(O)c1c(Cl)ncnc1Cl	21300638	KGBLYFGHJNGQBK-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	in-vitro
N[C@H]1CCC=CCC[C@H]1C(=O)O	32099051	UPJMACBYICUIDP-SFYZADRCSA-N	169.224	1.145	0	50	ADAA	
CC(=O)NC(=O)c1ccc(Cl)cc1	36372842	JCHMLZVBGIWMCZ-UHFFFAOYSA-N	197.621	1.616	0	50	ADAA	
N[C@H]1C[C@H]1c1ccc(F)cc1F	37381456	VGOOBWCLQZIMCR-CBAPKCEASA-N	169.174	1.779	0	50	ADAA	
CCOC(=O)CCc1cccnc1F	97756665	DLHQDMWTUAOHCE-UHFFFAOYSA-N	197.209	1.716	0	50	ADAA	
Cc1nn(C)c2nc(Cl)ncc12	200748270	BMWRDLKFCBZFAR-UHFFFAOYSA-N	182.614	1.325	0	50	ADAA	
NC1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@H]2C[C@H]4[C@@H]3[C@@H]12	238851208	FTKAWHDPAZJJSU-LARBLKFFSA-N	161.248	1.092	0	50	ADAA	
O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@@H]13	247777239	XOPUTVUFHUXILN-RFDSUSJYSA-N	150.221	1.269	0	50	ADAA	
COC(=O)N(C)CCCSC	300770881	QHFLQSRNAYCHKR-UHFFFAOYSA-N	177.269	1.438	0	50	ADAA	
C1CCC(c2nnc3n2CCOC3)C1	656400991	HXJBJPGFZDZPBV-UHFFFAOYSA-N	193.250	1.466	0	50	ADAA	
[O-][n+]1cccc(F)c1C(F)(F)F	1857777572	DMZYQNLGXBULAL-UHFFFAOYSA-N	181.088	1.478	0	50	ADAA	
COC(=O)c1ccc(C(=O)O)cc1	163686	REIDAMBAPLIATC-UHFFFAOYSA-N	180.159	1.171	0	50	ADAA	
NC(=O)CCc1c[nH]c2ccccc12	192347	OTVHXWFANORBAK-UHFFFAOYSA-N	188.230	1.586	0	50	ADAA	in-vitro
O=C(O)CCCc1ccc(O)cc1	337856	WTDBNDAYNLGKGW-UHFFFAOYSA-N	180.203	1.800	0	50	ADAA	in-vitro
CC(=O)Nc1ccsc1	402245	QHXQVXGAEYDJCR-UHFFFAOYSA-N	141.195	1.707	0	50	ADAA	in-vitro
O=C(O)c1cc(F)cc(F)c1	409276	GONAVIHGXFBTOZ-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	in-vitro
Cc1cc(CO)ccc1N	1435962	LHNQRSHWDUNLFJ-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
Cc1cc(-n2cccc2C=O)no1	1527327	MNJRQMKXVNMMRE-UHFFFAOYSA-N	176.175	1.586	0	50	ADAA	in-vitro
COC(=O)C[C@H](O)c1ccccc1	1599405	VZHHCQFCDCJKIX-VIFPVBQESA-N	180.203	1.283	0	50	ADAA	
Cc1cc(C(F)F)nn1CC(=O)O	2549538	ZHCDOVBRCTYUSV-UHFFFAOYSA-N	190.149	1.214	0	50	ADAA	in-vitro
CCOc1cc(CC(=O)O)ccc1O	2566065	QVXSHYZATYQYGE-UHFFFAOYSA-N	196.202	1.418	0	50	ADAA	in-vitro
N[C@H](CCO)c1ccccc1F	4037458	KPRDDNOUZSPGDK-SECBINFHSA-N	169.199	1.208	0	50	ADAA	in-vitro
NCc1ccc(CN2CCCC2)cc1	4207373	XSJFYCYUKSAOIY-UHFFFAOYSA-N	190.290	1.741	0	50	ADAA	in-vitro
CCCc1cc(C(=O)OCC)[nH]n1	4807355	SUALHSUMUQQLJP-UHFFFAOYSA-N	182.223	1.539	0	50	ADAA	
NC[C@@H]1CCN(c2ccccc2)C1	11891477	YOYVLKMGXMXKMP-JTQLQIEISA-N	176.263	1.472	0	50	ADAA	in-vitro
COCc1ccc(CC(=O)O)cc1	12359777	UBICBXUVKYZJTD-UHFFFAOYSA-N	180.203	1.460	0	50	ADAA	in-vitro
N[C@H]1CCOc2ccc(F)cc21	16082988	WVQYSVLMDHXHOV-QMMMGPOBSA-N	167.183	1.608	0	50	ADAA	in-vitro
O=c1[nH]cc(-c2ccccc2)[nH]1	16887552	JUCLXFPLJNDBJO-UHFFFAOYSA-N	160.176	1.370	0	50	ADAA	in-vitro
CC(C)NCC(F)(F)F	19263191	HGYBLSGXXVTNCG-UHFFFAOYSA-N	141.136	1.547	0	50	ADAA	in-vitro
Nc1nc(F)c(F)cc1F	22006783	NKEJHBNYXQTAKY-UHFFFAOYSA-N	148.087	1.081	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](C(=O)O)C1	39117913	LHJUMZACQNBHRC-WDSKDSINSA-N	128.171	1.507	0	50	ADAA	in-vitro
CCN1Cc2ccc(N)cc2C1=O	44682231	PSDSAEYHBZOZBR-UHFFFAOYSA-N	176.219	1.245	0	50	ADAA	in-vitro
COc1ccc2sc(S)nc2n1	65337176	HVIJNFNWSQFFFL-UHFFFAOYSA-N	198.272	1.989	0	50	ADAA	in-vitro
CCO[C@@H]1C[C@@H](N)C1(C)C	68576904	YUAPUZDWVJWNRH-RNFRBKRXSA-N	143.230	1.149	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1C[C@@H]1C(=O)O	75824204	IQIADELBDBDDAW-NTSWFWBYSA-N	186.207	1.049	0	50	ADAA	in-vitro
CSc1ncc(C=O)c(Cl)n1	82046857	VMNYMIKGYQYJHK-UHFFFAOYSA-N	188.639	1.664	0	50	ADAA	in-vitro
O=C(O)C1[C@@H]2C=CC3C=C[C@@H]1C32	89548357	VNYOYYUXLNZJCR-UYWGCOEHSA-N	162.188	1.305	0	50	ADAA	
O[C@@H](c1ccncc1)c1ccc[nH]1	95616324	VJAUFSZVCZIUBM-JTQLQIEISA-N	174.203	1.491	0	50	ADAA	in-vitro
N[C@H]1CCOc2cc(F)c(F)cc21	95638868	GOQOIXARHKVMLS-QMMMGPOBSA-N	185.173	1.747	0	50	ADAA	
O=C(O)c1ccc(CO)cc1Cl	114059808	CENHHWTWQDGWKP-UHFFFAOYSA-N	186.594	1.531	0	50	ADAA	in-vitro
CC(F)(F)[C@@H](F)C(=O)O	116899678	LTUWFDJKAFHTPR-REOHCLBHSA-N	142.076	1.064	0	50	ADAA	
O=[S@@](O)c1cccnc1Cl	166847166	BNNXZRWFNRHDGH-UHFFFAOYSA-N	177.612	1.316	0	50	ADAA	
CC1(C)NCC[C@H]1N1CCCC1	205361851	GXPUFRLBSDDRHW-SECBINFHSA-N	168.284	1.223	0	50	ADAA	
CNCc1ccc(OC)c(F)c1F	213285571	IJFPKWLSUKPZQP-UHFFFAOYSA-N	187.189	1.693	0	50	ADAA	
Brc1ncc2c(n1)CCC2	225799416	ADGXPGHARDYSRM-UHFFFAOYSA-N	199.051	1.728	0	50	ADAA	
CC(C)c1ccnn1CC(=O)O	238172605	AFWFYJQBBNHJOV-UHFFFAOYSA-N	168.196	1.091	0	50	ADAA	
CO[C@@H]1CCN[C@H](C2CC2)C1	258440666	DYFYFHFRVZJVAJ-BDAKNGLRSA-N	155.241	1.163	0	50	ADAA	
Cn1cc([C@H]2C[C@@H]2NC2CC2)cn1	263619761	VRASZGSQKORZMO-ZJUUUORDSA-N	177.251	1.028	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)O2	306379076	PQTLQJVGJFXEET-POBXSPIYSA-N	156.181	1.029	0	50	ADAA	
Cn1cc(Cl)ccc1=N	334139337	FPYMNLZHTALCAA-UHFFFAOYSA-N	142.589	1.158	0	50	ADAA	
Cn1ncc2c1CC(C)(C)CNC2	536948710	GJSDCRGCOQJFRV-UHFFFAOYSA-N	179.267	1.092	0	50	ADAA	in-vitro
N[C@]12CCCCC[C@H]1OCC2	1535543921	ZPKQPXJAOVBOEU-BDAKNGLRSA-N	155.241	1.437	0	50	ADAA	
NCC1(c2cccc(O)n2)CCC1	1857783880	HFYYDCDZRNHSCT-UHFFFAOYSA-N	178.235	1.168	0	50	ADAA	
Cc1cc([C@H]2CCCN2)on1	8090	PJMAXCRZQLWZFH-SSDOTTSWSA-N	152.197	1.408	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)cc1	87933	DDIZAANNODHTRB-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	endogenous,in-man
CC(=O)C[C@@H]1[C@@H](CC(=O)O)C1(C)C	248492	HNYVTLBCQRGBRV-HTQZYQBOSA-N	184.235	1.712	0	50	ADAA	biogenic
O=C(O)C[C@H]1OC(=O)c2ccccc21	309655	FJWKEFBYCZSVNZ-MRVPVSSYSA-N	192.170	1.373	0	50	ADAA	in-vitro
Cc1c(Cl)cc[n+]([O-])c1C	1562480	MCUYHRNUDDANSO-UHFFFAOYSA-N	157.600	1.590	0	50	ADAA	in-vitro
CCOCCc1ccccn1	1640009	BVFWKBCHXXZOJJ-UHFFFAOYSA-N	151.209	1.661	0	50	ADAA	in-vitro
CC(C)C(=O)C(F)(F)F	1675528	NLCCAFQWEKMQLM-UHFFFAOYSA-N	140.104	1.774	0	50	ADAA	in-vitro
NCCSC(=O)c1ccccc1	1678035	RXAXEXYDIIGAFS-UHFFFAOYSA-N	181.260	1.519	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1	2035003	QBBKKFZGCDJDQK-SSDOTTSWSA-N	113.204	1.539	0	50	ADAA	in-vitro
COc1ccc(CN)cc1F	2528605	AZHAJNNLBSKSOB-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
O=C(O)C1(C(F)(F)F)CC1	2598114	SKCBKBCACWDALV-UHFFFAOYSA-N	154.087	1.414	0	50	ADAA	in-vitro
CN(C)Cc1ccc(C=O)s1	16943062	XTLGJZIONFAKKA-UHFFFAOYSA-N	169.249	1.622	0	50	ADAA	
C[C@@H]1CCCCN1C(N)=S	19089022	YBOYYKMMFLBHPT-ZCFIWIBFSA-N	158.270	1.104	0	50	ADAA	
c1ccc(CCN2CCNCC2)cc1	19801175	LKUAPSRIYZLAAO-UHFFFAOYSA-N	190.290	1.134	0	50	ADAA	
N[C@H]1CCc2cc(F)ccc21	19810470	POTIEZMRLKEJOZ-VIFPVBQESA-N	151.184	1.772	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)C[C@@H]2CCCC[C@@H]2N1	34485161	WBAFZRWAQJBNFG-NRPADANISA-N	183.251	1.382	0	50	ADAA	in-vitro
C[C@@H](CN1CCCCCC1)C(=O)O	35759304	RHOKWVGHGGCTRW-VIFPVBQESA-N	185.267	1.583	0	50	ADAA	
COC(=O)c1cc(C)ccn1	39057570	QHZGJQWANGVCLB-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	
CC1(C)NC(=O)[C@@]2(C)C[C@@]12C	45070271	KLLCTGRQBPVHLQ-BDAKNGLRSA-N	153.225	1.311	0	50	ADAA	
COc1ccc(C[C@@H](C)CO)cc1	59428685	ZCPSKKFTJPQADI-SECBINFHSA-N	180.247	1.866	0	50	ADAA	
CC(=O)c1ccc2c(c1)NC(=O)CN2	59916462	HCGVJALEHMCHGT-UHFFFAOYSA-N	190.202	1.253	0	50	ADAA	
Cc1cccc(CC(=O)O)c1N	71789869	MUKSZSDTBHYYMF-UHFFFAOYSA-N	165.192	1.204	0	50	ADAA	in-vitro
Cc1cccc2c1CCN2CCN	168296162	NYDXQXMAIOPKGR-UHFFFAOYSA-N	176.263	1.316	0	50	ADAA	
CCSCC1(N)CC1	203624817	AINAJWSTNHPTRM-UHFFFAOYSA-N	131.244	1.231	0	50	ADAA	
COc1cc2c(cc1Cl)CCNC2	214069077	RFDPTAIWZQKYBA-UHFFFAOYSA-N	197.665	1.994	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F	216264576	MYWUIPSUJMURKN-HSUXUTPPSA-N	176.162	1.752	0	50	ADAA	
O=C1C[C@H]2CCC[C@@H](CN1)C2	238625067	UDQRLJFNCCPPMN-JGVFFNPUSA-N	153.225	1.313	0	50	ADAA	
CC[C@H](CN)C(C)(F)F	258633296	YAKWVMMHSAARDX-RXMQYKEDSA-N	137.173	1.627	0	50	ADAA	
C[C@]12CNC[C@H]1[C@H]1C=C[C@@H]2C1	685945632	VWGFOUMXRQBTRV-QCLAVDOMSA-N	149.237	1.418	0	50	ADAA	
O=C1CCC(c2ccccc2)=NN1	40047	KSGYMLDMYPAMFV-UHFFFAOYSA-N	174.203	1.301	0	50	ADAA	in-vitro
COC(=O)Cc1cccc(OC)c1	153285	BSVIOYCZTJRBDB-UHFFFAOYSA-N	180.203	1.411	0	50	ADAA	in-vitro
Brc1ccccn1	158586	IMRWILPUOVGIMU-UHFFFAOYSA-N	157.998	1.844	0	50	ADAA	in-vitro
COC(=O)c1cc2ccccc2n1C	348868	PEHJJMYCHVPFCG-UHFFFAOYSA-N	189.214	1.965	0	50	ADAA	in-vitro
Cc1ccc2nc([C@@H](C)O)[nH]c2c1	514000	PMZZBUJEPJUANN-SSDOTTSWSA-N	176.219	1.925	0	50	ADAA	
CC(C)(O)C(F)(F)F	1666904	OCGWWLDZAFOHGD-UHFFFAOYSA-N	128.093	1.320	0	50	ADAA	in-vitro
O=C(O)c1cccc(CO)c1F	2386430	VZUWHOMAXWKXOF-UHFFFAOYSA-N	170.139	1.016	0	50	ADAA	in-vitro
CC1=NCCc2cc3c(cc21)OCO3	4104922	YLUYJLOJLQVWPT-UHFFFAOYSA-N	189.214	1.780	0	50	ADAA	biogenic,in-vitro
O[C@@H]1CCCN(C[C@H]2CC=CCC2)C1	4988714	LFAHAZYKDALXSI-NWDGAFQWSA-N	195.306	1.799	0	50	ADAA	
Cc1cccc(S(=O)(=O)O)c1C	6071654	ZZXDRXVIRVJQBT-UHFFFAOYSA-N	186.232	1.550	0	50	ADAA	
Fc1ccnc2[nH]ccc12	14984908	YZTWCWYRUCKWDR-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CCCC1(CN)CCC1	19091830	OGRSNFHWCCXCGE-UHFFFAOYSA-N	127.231	1.916	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2N1	22218536	DIWCUPFNJXAUAE-CIUDSAMLSA-N	183.251	1.382	0	50	ADAA	in-vitro
CC[C@@H](N)c1cc(C)ccn1	33414640	GHYFDTDPEAFYDP-MRVPVSSYSA-N	150.225	1.800	0	50	ADAA	in-vitro
C1CCC2(CC1)CCN2	40449032	XSVCZOLYJIKPPH-UHFFFAOYSA-N	125.215	1.683	0	50	ADAA	in-vitro
CNC(=O)c1cc(F)c(F)c(F)c1	63010239	UTIYBWQMENBRIN-UHFFFAOYSA-N	189.136	1.464	0	50	ADAA	
CCC[C@@](CC)(CN)OC	85652773	MQNPORUXTUQUSF-QMMMGPOBSA-N	145.246	1.540	0	50	ADAA	
COC(=O)c1ccc2c(c1)[C@@H](N)CC2	113931191	WVMGINRJNBISMA-JTQLQIEISA-N	191.230	1.419	0	50	ADAA	
C[C@H](N)[C@@H]1C[C@H](C(=O)O)C1(C)C	196081476	LTZUOWBRLVQGGG-LYFYHCNISA-N	171.240	1.081	0	50	ADAA	
CC(C)c1ccc(-c2nn[nH]n2)cn1	199983320	ZKZHSELYPQSAGZ-UHFFFAOYSA-N	189.222	1.385	0	50	ADAA	
O=c1[nH]c(=S)[nH]cc1C1CCC1	238617409	XXESUAQPPRXDNP-UHFFFAOYSA-N	182.248	1.700	0	50	ADAA	
Nc1cnc2cc(F)cnc2c1	584907072	JDITXLFDHDBEPS-UHFFFAOYSA-N	163.155	1.351	0	50	ADAA	
CC(C)(C)OC(=O)c1cnc(N)o1	725349938	KUTWHQWPXLHXEZ-UHFFFAOYSA-N	184.195	1.212	0	50	ADAA	
CC[C@@H](N)[C@]1(O)C[C@@H](C)C[C@@H](C)C1	958527516	BBZFLMDIONXGPM-LMLFDSFASA-N	185.311	1.911	0	50	ADAA	
O=Cc1ccc2c(c1)OCO2	1953	SATCULPHIDQDRE-UHFFFAOYSA-N	150.133	1.228	0	50	ADAA	endogenous,in-man
C[C@@H]1CC(=O)Nc2ccccc2N1	152521	BBPWQLMHOSRDMA-SSDOTTSWSA-N	176.219	1.829	0	50	ADAA	in-vitro
O=C1Cc2ccc(Cl)cc2N1	157269	CENVPIZOTHULGJ-UHFFFAOYSA-N	167.595	1.835	0	50	ADAA	in-vitro
[O-][n+]1ccc2ccccc2c1	331728	RZIAABRFQASVSW-UHFFFAOYSA-N	145.161	1.473	0	50	ADAA	in-vitro
Cc1ccc(OCCO)cc1	1695295	FFWXHQFJNOGDJE-UHFFFAOYSA-N	152.193	1.366	0	50	ADAA	in-vitro
Cc1cc(C)c2c(c1)C(=O)C(=O)N2	2007479	HFZSCCJTJGWTDZ-UHFFFAOYSA-N	175.187	1.438	0	50	ADAA	in-vitro
Cc1cncc(F)c1	2384097	CKQXPRSCSFUGRC-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
COc1c(F)c(F)cc(CN)c1F	2513000	NMWHMSTUIZHCDK-UHFFFAOYSA-N	191.152	1.571	0	50	ADAA	in-vitro
COc1ncc(C=O)cc1Cl	2539919	IZBHWLYKWKYMOY-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
O=C(O)c1cc2nccnc2s1	4277341	MEHCDDSVVYRWJT-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CCNC2)cc1	4384536	IWOQWISAVOSATC-SECBINFHSA-N	165.211	1.903	0	50	ADAA	in-vitro
C[C@H]1CCc2noc(N)c2C1	5175400	IABXPHLYZUSVSO-YFKPBYRVSA-N	152.197	1.382	0	50	ADAA	
O=C(O)c1cccc2[nH]c(S)nc12	5425342	OMHCHRXJJPSEBZ-UHFFFAOYSA-N	194.215	1.550	0	50	ADAA	in-vitro
CCc1ccc(N)c(C(=O)O)c1	5585279	IGDCBHSYVIAATO-UHFFFAOYSA-N	165.192	1.529	0	50	ADAA	in-vitro
NC[C@@H](CC(=O)O)c1ccc(F)cc1	6093247	QWHXHLDNSXLAPX-MRVPVSSYSA-N	197.209	1.343	0	50	ADAA	in-vitro
Cc1nc2ncccc2[nH]1	6369911	FZESPVBONPPRAW-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	
CCc1cc2c(=O)[nH]cnc2s1	18193916	GXZAQJCUXCKYKB-UHFFFAOYSA-N	180.232	1.547	0	50	ADAA	in-vitro
COc1nc(C)cc(C)c1CN	19090873	IYQYCWXGRNTWLA-UHFFFAOYSA-N	166.224	1.166	0	50	ADAA	in-vitro
CNCc1ncc(C)s1	20441706	SMMNSOCRUQVCIP-UHFFFAOYSA-N	142.227	1.171	0	50	ADAA	
CC(C)NCCN1C[C@@H](C)C[C@H](C)C1	32445526	SXKFQRVOTMKEQZ-RYUDHWBXSA-N	198.354	1.962	0	50	ADAA	in-vitro
NC(=O)c1ccc(OC(F)F)cc1	34412715	HCQDUYGHJUQQAD-UHFFFAOYSA-N	187.145	1.387	0	50	ADAA	in-vitro
COC(OC)c1ccc(C=O)cc1	34614307	ARGTVLBJRMZPJB-UHFFFAOYSA-N	180.203	1.791	0	50	ADAA	
O=C1CCOC2(CCCC2)C1	69853220	JGPUWAQXCLTTBT-UHFFFAOYSA-N	154.209	1.679	0	50	ADAA	in-vitro
Cc1ccc2nc(=O)[nH]cc2c1	79374285	DYBFIAMWRDJKBZ-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	
CC(=O)O[C@H]1CCC[C@H]2CC[C@H]1O2	101137680	VPCZAQIIARAMFU-LPEHRKFASA-N	184.235	1.650	0	50	ADAA	
COC(=O)c1ccc(CO)cc1F	114016567	TWPVBTPPDZHBRQ-UHFFFAOYSA-N	184.166	1.105	0	50	ADAA	
O=C(O)c1ccncc1OC1CCC1	162502464	YRQJJNSJDHXZTQ-UHFFFAOYSA-N	193.202	1.711	0	50	ADAA	
C[C@@H]1CCCN([C@H](C)CN)C1	169616151	UZMIFBCNBIXTAN-RKDXNWHRSA-N	156.273	1.066	0	50	ADAA	in-vitro
NC[C@H]1C[C@@H]2CCC[C@@H]2C1	250988647	CEIVLWVVDDLERA-PSVAKVPMSA-N	139.242	1.771	0	50	ADAA	
C=CC(=O)NCC1SCCS1	575494674	ORMNTOUDRXAEIW-UHFFFAOYSA-N	189.305	1.095	0	50	ADAA	
C[C@@H]([C@H](O)c1ccccc1)N(C)C	491	FMCGSUUBYTWNDP-ONGXEEELSA-N	179.263	1.670	0	50	ADAA	biogenic,world
Cc1cc(C)[nH]c(=S)n1	86626	RAFAYWADRVMWFA-UHFFFAOYSA-N	140.211	1.756	0	50	ADAA	in-vitro
Cc1cncc(C(=O)O)c1	157726	DJDHHXDFKSLEQY-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	biogenic,in-vitro
COc1ccccc1NC(N)=O	160903	IABLBGQNBFMFFZ-UHFFFAOYSA-N	166.180	1.186	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1O[C@@]1(C)CC	1718706	JOZYMCPJDYLLDD-XPUUQOCRSA-N	158.197	1.117	0	50	ADAA	
NCc1ccccc1-n1cccn1	2506148	SJMJUZRSTJBVPG-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
COC(=O)C(F)=C(F)F	2555202	LOYYAPWQNHOYQA-UHFFFAOYSA-N	140.060	1.237	0	50	ADAA	in-vitro
CC1(C)C[C@H](O)C[C@@](C)(CN)C1	5190921	YFEAYNIMJBHJCM-WCBMZHEXSA-N	171.284	1.522	0	50	ADAA	
CCOCn1nnc2ccccc21	5334413	GIDSJYAVUXNYDJ-UHFFFAOYSA-N	177.207	1.425	0	50	ADAA	
CN[C@@H](C)C1CC1	11599591	CBWBPZZRBSZHEE-YFKPBYRVSA-N	99.177	1.004	0	50	ADAA	in-vitro
Nc1nnc(-c2cccs2)o1	11919931	XNRKGPFTYJTUJZ-UHFFFAOYSA-N	167.193	1.380	0	50	ADAA	in-vitro
CC(C)n1cc(C=O)cn1	12396620	JTOWCZGTZBCRNY-UHFFFAOYSA-N	138.170	1.277	0	50	ADAA	in-vitro
CN[C@H](C)C(C)(C)C	12896152	WVNLIXPHUXNITQ-ZCFIWIBFSA-N	115.220	1.640	0	50	ADAA	in-vitro
O=P(O)(O)Cc1cccc(F)c1	13542365	FEASAQQGBIZVJR-UHFFFAOYSA-N	190.110	1.503	0	50	ADAA	
Cc1ccc(NC(=O)[C@H](C)N)c(F)c1	19093295	XGYLFDYWWCUFGE-ZETCQYMHSA-N	196.225	1.420	0	50	ADAA	in-vitro
CC(C)CC(C)(C)N	19682456	BFUITLGNKICXGA-UHFFFAOYSA-N	115.220	1.770	0	50	ADAA	
COC(=O)c1cccc(OC)c1C	28278761	VVQORCPXLODREB-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccc(C)cn1	32132920	AQAVUXXKDILVBZ-UHFFFAOYSA-N	179.219	1.496	0	50	ADAA	
NC[C@H](CO)C1CCCCC1	34448856	TVPNLQBXSZHBJT-SECBINFHSA-N	157.257	1.134	0	50	ADAA	in-vitro
CC1CCN(C[C@@H](C)C(=O)O)CC1	35759264	CBUSJOHWAFIYJR-SECBINFHSA-N	185.267	1.439	0	50	ADAA	
C/C=C/N1C(=O)c2ccccc2C1=O	71774349	RQGWOIYIEIOALO-FARCUNLSSA-N	187.198	1.816	0	50	ADAA	
C[C@]1(O)CCC[C@@H]2C[C@H]21	101137999	MLCSQPJVFGFBLU-PRJMDXOYSA-N	126.199	1.557	0	50	ADAA	
COC(=O)C(=O)c1ccsc1	140300790	WXJHRBGDHJRFBK-UHFFFAOYSA-N	170.189	1.104	0	50	ADAA	in-vitro
OC[C@H]1CCC[C@H](C(F)(F)F)N1	215085851	PUEGOKLWMVVZFX-PHDIDXHHSA-N	183.173	1.052	0	50	ADAA	in-vitro
OCc1n[nH]c2c1CCCCC2	230982262	LXGOMNGSBWXZRF-UHFFFAOYSA-N	166.224	1.171	0	50	ADAA	
CC[C@@H]1C[C@H]1Nc1cc(F)ncn1	233913167	OLTMXXYCBPNAKA-RNFRBKRXSA-N	181.214	1.826	0	50	ADAA	
C[C@@H]1CCCCN1[C@H](C)CC(=O)O	242548288	LICCVDJZFCJLHJ-RKDXNWHRSA-N	185.267	1.724	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@@H]2[C@@H]1[C@@H]3[C@@H]24	247711838	KBDSFBQJRJQXSF-LSICXYRUSA-N	178.256	1.181	0	50	ADAA	
COC1=N[C@H]2C=C[C@H]3C=CC=C[C@H]2[C@@H]13	247887527	SCZHKMKMQJPIFH-ZNSHCXBVSA-N	187.242	1.958	0	50	ADAA	
NC1(C(F)(F)F)CCSCC1	253185562	QDGLWTDMBJMNJV-UHFFFAOYSA-N	185.214	1.773	0	50	ADAA	
CC1(C)CCO[C@@H]1CCN	1535646166	KBLBABWGZOWWBO-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
COC(=O)c1cnc(C)n1C(F)F	1857783982	ZJAQANCGKINWAX-UHFFFAOYSA-N	190.149	1.373	0	50	ADAA	
Cc1nc2ccccc2c(=O)n1C	102386	DCKUAHKIBNUXHX-UHFFFAOYSA-N	174.203	1.242	0	50	ADAA	
c1cc(CNC[C@@H]2CCCO2)ccn1	266017	PPTBAWQVKOPXIY-NSHDSACASA-N	192.262	1.350	0	50	ADAA	in-vitro
Nc1cc(F)ccc1F	388527	YNOOQIUSYGWMSS-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	in-vitro
C[C@H]1Cc2cccc(O)c2C(=O)O1	391163	KWILGNNWGSNMPA-LURJTMIESA-N	178.187	1.494	0	50	ADAA	biogenic,in-vitro
C[C@H](N)c1ccccn1	801640	PDNHLCRMUIGNBV-LURJTMIESA-N	122.171	1.101	0	50	ADAA	in-vitro
COc1cc(O)c(C(=O)O)c(OC)c1	1555724	LEIJLTBRQHFMDL-UHFFFAOYSA-N	198.174	1.108	0	50	ADAA	
CCOC(=O)C[C@H]1CCCCN1	1598844	SEJLPOWVAACXJQ-MRVPVSSYSA-N	171.240	1.082	0	50	ADAA	in-vitro
Nc1ccc(O)c(F)c1F	2243354	LYFMJLYBTMEYDV-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
O=Cc1ccccc1/C=C/C(=O)O	2513317	ZIUMNQBNEUJSSL-AATRIKPKSA-N	176.171	1.597	0	50	ADAA	in-vitro
Oc1cccc2c1CCC[C@H]2O	3860882	MYIDTCFDQGAVFL-SNVBAGLBSA-N	164.204	1.762	0	50	ADAA	in-vitro
Cn1ncc(C(=O)O)c1C(F)(F)F	4284807	VAKOSNKAXYJZRG-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	in-vitro
COc1ccc(O)c(OC)c1OC	14628777	OLUNIGWWQYXBJA-UHFFFAOYSA-N	184.191	1.418	0	50	ADAA	
CN(C)C(=O)COc1ccc(F)cc1	32942938	UCXGUWGHLXHRLD-UHFFFAOYSA-N	197.209	1.293	0	50	ADAA	
CC[C@@H](O)c1ccc(F)cn1	86704660	IPOYHWZGUHRFQE-MRVPVSSYSA-N	155.172	1.664	0	50	ADAA	in-vitro
CC1(C)CC(C)(C)C1O	114869647	MNQXFRIDDHPSJP-UHFFFAOYSA-N	128.215	1.803	0	50	ADAA	
CCNC(=O)NCc1ccco1	135726074	RGDFODSQPRDTNE-UHFFFAOYSA-N	168.196	1.099	0	50	ADAA	
Cc1c(C(=O)O)c(C(F)F)nn1C	204092398	SDPXAEUIPJRMIX-UHFFFAOYSA-N	190.149	1.364	0	50	ADAA	
C[C@@H]1C[C@@H](F)CCN1	213535978	YKJGQFJFDSSLBX-RITPCOANSA-N	117.167	1.096	0	50	ADAA	
Oc1cc(OC(F)(F)F)ccn1	238707673	XAQDTPWOBVWLCV-UHFFFAOYSA-N	179.097	1.686	0	50	ADAA	in-vitro
O[C@@H]1CCC[C@H]1Nc1ccc(F)cn1	306507544	YCRKSDMYFJEEJG-RKDXNWHRSA-N	196.225	1.546	0	50	ADAA	
C[C@]1(C(=O)O)OCCc2ccccc21	307302203	MZTBZOYHVWOFEG-NSHDSACASA-N	192.214	1.559	0	50	ADAA	
C=CC(=O)N[C@@H]1CS[C@@H](C)C1	307576278	MTNDOHGMHHRTJS-BQBZGAKWSA-N	171.265	1.183	0	50	ADAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(N)=O	307605294	YCQKWLHADRLPEN-HRDYMLBCSA-N	182.267	1.718	0	50	ADAA	
Cc1ncc(-c2c(C)n[nH]c2C)o1	848952974	WHKMRGBQAWBTKT-UHFFFAOYSA-N	177.207	1.990	0	50	ADAA	
CCC(=O)Nc1ccc(O)cc1	1888	SSMYTAQHMUHRSK-UHFFFAOYSA-N	165.192	1.741	0	50	ADAA	in-man
Cc1cc(C)nc(SCC(=O)O)n1	155563	ZISGTWODACVVLQ-UHFFFAOYSA-N	198.247	1.270	0	50	ADAA	in-vitro
CNC(=O)c1cc(Cl)ccc1N	3623227	SHOFEQJWALLTLQ-UHFFFAOYSA-N	184.626	1.282	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2ccccc12	4037058	BHXVYTQDWMQVBI-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	
CC1(C)CC(=O)c2cnc(N)nc2C1	4499427	IVSMYCAEYJVVAD-UHFFFAOYSA-N	191.234	1.214	0	50	ADAA	in-vitro
CC(=O)N[C@@H](C)c1cccc(N)c1	4710156	NRBYWMZNPZYXKW-ZETCQYMHSA-N	178.235	1.466	0	50	ADAA	
CCCCC(=O)NC1CCN(C)CC1	16604141	UVGUVYDFTLPORM-UHFFFAOYSA-N	198.310	1.387	0	50	ADAA	
CCOc1cccnc1N	19092421	ASJVXZBTTFDZDW-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
Nc1ccc(CC(=O)O)c(F)c1	21999594	OENIGBRUGRNUDR-UHFFFAOYSA-N	169.155	1.035	0	50	ADAA	in-vitro
COc1ccc([C@@H](C)NC(C)=O)cc1	30853973	VAVVXHHTHGLBSH-MRVPVSSYSA-N	193.246	1.892	0	50	ADAA	
CC1CCN(C(C)(C)CN)CC1	32445540	NHAIMMHBFBAOOZ-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	in-vitro
CC1CC(C(=O)O)C1	33826611	ZLXHOVJKNATDMT-UHFFFAOYSA-N	114.144	1.117	0	50	ADAA	
C[C@H]1CC=C2C(=O)OC[C@@H]2CC(=O)C1	34076319	TZTZRJZEBOPRSA-YUMQZZPRSA-N	194.230	1.475	0	50	ADAA	
Cc1ccc2c(c1)O[C@H](C)C(=O)N2	34602100	ZOMOUQHBJCPYNA-SSDOTTSWSA-N	177.203	1.714	0	50	ADAA	
CC(C)(CN)NC(=O)OC(C)(C)C	36156183	VFEPPZUGBHOHKH-UHFFFAOYSA-N	188.271	1.248	0	50	ADAA	in-vitro
Nc1ccc2c(c1)C(=O)N(C1CC1)C2	58019104	IUKIUJKXJZPMPI-UHFFFAOYSA-N	188.230	1.387	0	50	ADAA	
CCOc1cccc2n[nH]c(N)c12	59730649	ISDGFKOJKCWROP-UHFFFAOYSA-N	177.207	1.544	0	50	ADAA	
Cc1ccc([C@H](C)O)nc1	75852902	AFOKUYZVCAVTHF-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	in-vitro
COC(=O)c1cccc([C@@H](C)N)c1	79045517	JDYAYNLXJBZWGS-SSDOTTSWSA-N	179.219	1.493	0	50	ADAA	in-vitro
CC1(F)CCNCC1	84309030	JLXVITLYWGUPQP-UHFFFAOYSA-N	117.167	1.098	0	50	ADAA	in-vitro
CC(=O)n1ncc2nc(Cl)ncc21	89157518	UOLFCRWSCMPVIA-UHFFFAOYSA-N	196.597	1.140	0	50	ADAA	
CO[C@@H](C[S@](C)=O)c1ccccn1	95918169	LHQWQVOBDSXFJX-TVQRCGJNSA-N	199.275	1.148	0	50	ADAA	
Cc1ncccc1C(=O)n1ccnc1	143287308	OWQPEDNXDCVXJO-UHFFFAOYSA-N	187.202	1.275	0	50	ADAA	
COC(=O)c1coc(C2CC2)n1	166159493	PCPLDAPZQBQPBQ-UHFFFAOYSA-N	167.164	1.339	0	50	ADAA	in-vitro
c1n[nH]cc1OC1CCCC1	238011995	NIWXULATULKBPN-UHFFFAOYSA-N	152.197	1.731	0	50	ADAA	
O[C@@H]1C[C@@H]2[C@H]3[C@H]4[C@@H]5CC[C@@H]4[C@H]([C@H]52)[C@H]31	248012449	WFYBBUYHFFOKJP-XVYDLEISSA-N	176.259	1.515	0	50	ADAA	
CC(C)(C)c1coc(CN)n1	258430521	CXAIOROYKSYADB-UHFFFAOYSA-N	154.213	1.431	0	50	ADAA	
CO[C@@H](CO)c1ccc(F)cc1	258656907	ZYRUZABXGYQLBP-VIFPVBQESA-N	170.183	1.506	0	50	ADAA	
CC[C@@H]1CC[C@@H](C)NC1=O	307601223	RXTOBTRQQPIIFE-RNFRBKRXSA-N	141.214	1.311	0	50	ADAA	
C=CC(=O)N(C)[C@@H]1CCCCN=C1O	328597002	CJPWAGMAULKYID-MRVPVSSYSA-N	196.250	1.140	0	50	ADAA	
COc1nc(C(N)=S)sc1C	669371660	ODAGJYDGJQKUIH-UHFFFAOYSA-N	188.277	1.094	0	50	ADAA	
c1cc(-c2cc(C3CC3)no2)n[nH]1	864045112	KZDBJZXKKKIBHY-UHFFFAOYSA-N	175.191	1.942	0	50	ADAA	
c1csc(-c2nnco2)c1	126217	WEQPIOPUIOFSKA-UHFFFAOYSA-N	152.178	1.798	0	50	ADAA	
CC(=O)Nc1ccc(C)cc1N	152518	JBJRVPVZADJOOX-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	in-vitro
Oc1cccc(F)c1	164911	SJTBRFHBXDZMPS-UHFFFAOYSA-N	112.103	1.531	0	50	ADAA	
Cc1ccc(NN)cc1Cl	164931	LEJRMYYDQWYSGD-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
O=C(O)CS[C@H]1CCCC[C@@H]1O	184635	JOIRHGBJDWSWNM-BQBZGAKWSA-N	190.264	1.108	0	50	ADAA	
Nc1cc(F)c(F)c(F)c1	404224	SZRDJHHKIJHJHQ-UHFFFAOYSA-N	147.099	1.686	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc(-n2ccnc2)cc1	1301238	OYVAMJZOLMOBIL-SECBINFHSA-N	187.246	1.892	0	50	ADAA	in-vitro
COc1cccc(C(=O)O)c1C(=O)O	1762829	DULQZGQVLHMCAU-UHFFFAOYSA-N	196.158	1.092	0	50	ADAA	
Cc1cccc(C)c1S(=O)(=O)O	2013570	BRETYAHLENMEAI-UHFFFAOYSA-N	186.232	1.550	0	50	ADAA	
CCc1nc(C)cnc1C	2019685	WHMWOHBXYIZFPF-UHFFFAOYSA-N	136.198	1.656	0	50	ADAA	endogenous,in-man
CCN(CCCN)c1ccccc1	2556274	GHGKUGQRRXYXEJ-UHFFFAOYSA-N	178.279	1.862	0	50	ADAA	
CCN(C)c1cc(Cl)ncn1	19092984	IAYZJRGBWVGUBB-UHFFFAOYSA-N	171.631	1.586	0	50	ADAA	in-vitro
Nc1ccc2ncnc(Cl)c2c1	35270045	SDVFALBSKMDWGJ-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
Cc1cc(CN)ccc1N	40410133	KECXPMLVCMSECK-UHFFFAOYSA-N	136.198	1.036	0	50	ADAA	
OCc1ccc2cc[nH]c2n1	66054451	WZWXRUHUQUXICZ-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	
Cc1ccc(CCCN)cn1	70636179	RXCPNSZZTUSKGE-UHFFFAOYSA-N	150.225	1.281	0	50	ADAA	in-vitro
Cc1nc(N)c(F)c(Cl)n1	72232740	RDJZOWUMMHRHDK-UHFFFAOYSA-N	161.567	1.160	0	50	ADAA	
COc1cc(F)cc(F)c1C=O	96028671	BLWLZXJCBNYJAP-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
COC(=O)c1cn2c(n1)CCCC2	97757177	SCGBARSAQWXCGK-UHFFFAOYSA-N	180.207	1.006	0	50	ADAA	
O=C1[C@H]2[C@H]3S[C@H]4[C@@H]5[C@H]3C[C@H]2[C@H]5[C@H]14	100994674	KBDSFBQJRJQXSF-KUCKJYAYSA-N	178.256	1.181	0	50	ADAA	
CC1(C)OP(O)OC1(C)C	137213767	FHVCUEQIXRYFHL-UHFFFAOYSA-N	164.141	1.810	0	50	ADAA	
Cc1ccccc1C1(F)CNC1	156386588	ZQWGUJMRDCBILY-UHFFFAOYSA-N	165.211	1.763	0	50	ADAA	
CNC(=O)c1cc(F)c(F)cc1F	202660099	DNMYTIWEBMQMBY-UHFFFAOYSA-N	189.136	1.464	0	50	ADAA	
CCOC(=O)[C@@]1(C)CCCCNC1	247721598	BABZDUHGPRGAFQ-JTQLQIEISA-N	185.267	1.329	0	50	ADAA	
CCOC(=O)C[C@H]1CC[C@H](O)CC1	261177944	BPAISSGMOOLICG-KYZUINATSA-N	186.251	1.491	0	50	ADAA	
C[C@H]1OCC[C@H]1NC1CC(F)(F)C1	307103008	ALCCKHPTRYQYOO-HTRCEHHLSA-N	191.221	1.551	0	50	ADAA	
C=CC(=O)NCC1=CCCC1	702396559	GAPCMUNCFIXUEA-UHFFFAOYSA-N	151.209	1.399	0	50	ADAA	
NC[C@H]1C[C@H](C2CCCCC2)CCN1	757215500	VNGBTOIETVZGDR-VXGBXAGGSA-N	196.338	1.894	0	50	ADAA	
CC(C)(C)c1ccncc1[S@](=O)O	1535370286	XRJQHDGZBNVCDF-UHFFFAOYSA-N	199.275	1.960	0	50	ADAA	
COC(=O)[C@@H]1CC[C@@H](C(C)(C)C)CN1	1772718157	VPLZMFILIRPPSV-BDAKNGLRSA-N	199.294	1.574	0	50	ADAA	
CO[C@]12CCCC[C@@]1(OC)CNCC2	1857781108	LRTVQGZFCVLMLH-WDEREUQCSA-N	199.294	1.324	0	50	ADAA	
CNc1c2c(nn1C)CCCC2	757	NKDJNEGDJVXHKM-UHFFFAOYSA-N	165.240	1.341	0	50	ADAA	biogenic,in-man
O=C(O)c1ccccc1F	164451	NSTREUWFTAOOKS-UHFFFAOYSA-N	140.113	1.524	0	50	ADAA	in-vitro
COc1cccc([C@@H](C)O)c1	394815	ZUBPFBWAXNCEOG-SSDOTTSWSA-N	152.193	1.749	0	50	ADAA	in-vitro
CCCC[C@@H](C)O	1666986	QNVRIHYSUZMSGM-ZCFIWIBFSA-N	102.177	1.557	0	50	ADAA	in-vitro,metabolite
CN(C)C(=O)C(C)(C)C	2168743	RLVGHTRVYWUWSH-UHFFFAOYSA-N	129.203	1.121	0	50	ADAA	in-vitro
Nc1cc2c(cc1Cl)OCO2	4384236	BGIZUCQONQQINR-UHFFFAOYSA-N	171.583	1.651	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(O)cc1C	6070102	JPLCVGBNQZNQBO-UHFFFAOYSA-N	165.192	1.659	0	50	ADAA	
CNCCCOc1ccccc1C	6681865	GSTYRDQDZUDPOX-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
CCCNCc1cccnc1	6869115	GCBOUAABYXKHIS-UHFFFAOYSA-N	150.225	1.581	0	50	ADAA	in-vitro
O=C(O)c1cc(O)nc2ccccc12	8579968	MFSHNFBQNVGXJX-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	biogenic,in-vitro
CC(C)CC(=O)N1CCC[C@@H]1C(=O)O	11890660	VBVLZADPBRUAGF-MRVPVSSYSA-N	199.250	1.108	0	50	ADAA	
CNCc1cccc(-c2ncccn2)c1	12370562	AHOVMAYXXRVWIS-UHFFFAOYSA-N	199.257	1.863	0	50	ADAA	in-vitro
Cc1nc(Br)ccc1N	12496067	UBTQJSZELCWGCN-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Nc1ccc2c(Cl)[nH]nc2c1	14983595	DRRARKIFTNKQDW-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
CN(C)[C@@H](C(=O)O)c1ccccc1F	15635568	JCWUTEGWHABTTF-SECBINFHSA-N	197.209	1.513	0	50	ADAA	in-vitro
CCNCc1nc(C(C)C)no1	19090811	DJPLWNJQMFFLBR-UHFFFAOYSA-N	169.228	1.303	0	50	ADAA	in-vitro
C1CN[C@H](C2CC2)C1	19406534	WOUSTBXLCUPLRA-ZETCQYMHSA-N	111.188	1.148	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCCCC2)nc1	20231041	RKIMIISNVCLRLA-UHFFFAOYSA-N	190.246	1.884	0	50	ADAA	in-vitro
NCCc1ccc(C(F)(F)F)nc1	26461422	WROOFMMSFNGPDX-UHFFFAOYSA-N	190.168	1.602	0	50	ADAA	in-vitro
Cc1nn(C(C)C)c(C)c1CO	26545631	XWPPUYBELYXWHM-UHFFFAOYSA-N	168.240	1.573	0	50	ADAA	
O=C(O)[C@H]1C[C@H]1c1ccccn1	32006146	ZFZMEVZZAIRAHE-RQJHMYQMSA-N	163.176	1.270	0	50	ADAA	in-vitro
Cc1cc(C)n([C@H](C)[C@@H](C)C(=O)O)n1	32498263	PUWWRVCWHZQCNL-RKDXNWHRSA-N	196.250	1.782	0	50	ADAA	
CCNC(=O)c1ccsc1	34558965	PXBYRWXQWJIZNT-UHFFFAOYSA-N	155.222	1.498	0	50	ADAA	
O[C@H]1CCO[C@H](c2ccccc2)C1	38523313	VPXLNWRTGPPGRS-QWRGUYRKSA-N	178.231	1.899	0	50	ADAA	in-vitro
COC(=O)c1cccc2cncn12	82046768	KSVWOAUWLZIVRX-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
Cc1n[nH]c2nc(F)ccc12	90558515	IZYSSCSXSQEXPY-UHFFFAOYSA-N	151.144	1.405	0	50	ADAA	in-vitro
COC(=O)/C=C/C1CCC1	94332969	YYPDYEYCJYMCBP-AATRIKPKSA-N	140.182	1.516	0	50	ADAA	
COC(=O)C1C[C@@H]2CCC[C@H](C1)N2	95627688	NYDOQJXLHBYCME-CBLAIPOGSA-N	183.251	1.080	0	50	ADAA	
C[C@]12CCC(=O)[C@H]1C2	114477435	DNGLGSJXMDGAJW-IYSWYEEDSA-N	110.156	1.376	0	50	ADAA	
C=CC(=O)Nc1ccc(Cl)nc1	122846221	HMYZCWXJOWWIQY-UHFFFAOYSA-N	182.610	1.860	0	50	ADAA	
COC(=O)[C@H]1CNCC12CCCCC2	126181009	RUNXDXJEEAACRR-SECBINFHSA-N	197.278	1.329	0	50	ADAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1	148653991	ZJHBAERTGJSGHX-HRDYMLBCSA-N	139.242	1.927	0	50	ADAA	in-vitro
OC[C@H]1CCC2(CCCC2)O1	196127766	BZLNWPNHFDYHJX-MRVPVSSYSA-N	156.225	1.471	0	50	ADAA	
N[C@H]1CC[C@H](N2CCCC2)CC1	242722985	YAUYNQUPOXKDNI-MGCOHNPYSA-N	168.284	1.352	0	50	ADAA	
COC(=O)[C@@H]1C[C@H](N)CCC1(C)C	306953163	FOEUPILNBNWENQ-SFYZADRCSA-N	185.267	1.313	0	50	ADAA	
O=C1N[C@]2(CO1)CC1CCC2CC1	307727617	FGVSGWKLMBSYMR-KTOWXAHTSA-N	181.235	1.675	0	50	ADAA	
CC(=O)CSCc1ncccn1	388381463	QAQKEANTANOWAF-UHFFFAOYSA-N	182.248	1.299	0	50	ADAA	
O=C1CS[C@@H](c2ccccc2O)O1	585145633	JYSOPIDZSZGAIN-VIFPVBQESA-N	196.227	1.681	0	50	ADAA	
CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2	1800412018	UJPJQMURVBIBGH-YWVKMMECSA-N	197.278	1.470	0	50	ADAA	
FCC(F)(F)OC1CCNCC1	1857783469	SCJBCXFRCOIDLW-UHFFFAOYSA-N	183.173	1.317	0	50	ADAA	
CN[C@@H](C)[C@@H](O)c1ccccc1	20259	KWGRBVOPPLSCSI-WCBMZHEXSA-N	165.236	1.328	0	50	ADAA	biogenic,fda
c1ccc(CC2=NCCN2)cc1	125006	JIVZKJJQOZQXQB-UHFFFAOYSA-N	160.220	1.231	0	50	ADAA	world
O=C(O)Cc1cccs1	157069	SMJRBWINMFUUDS-UHFFFAOYSA-N	142.179	1.375	0	50	ADAA	in-vitro
COc1cc(C(C)=O)ccc1O	162515	DFYRUELUNQRZTB-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	investigational,metabolite
Cc1cc(C)cc(C(N)=O)c1	496678	ZGPFNDFPSMUWJJ-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
O=C(c1ccc(O)cc1)C1CC1	730505	GVBHKNVCIKUPCZ-UHFFFAOYSA-N	162.188	1.985	0	50	ADAA	in-vitro
CC[C@](C)(O)C(C)C	2034545	RFZHJHSNHYIRNE-ZETCQYMHSA-N	116.204	1.803	0	50	ADAA	
O[C@@H](c1cccnc1)C1CCNCC1	2559729	GMUHNGNJDJIZLQ-LLVKDONJSA-N	192.262	1.115	0	50	ADAA	in-vitro
Cc1cccc(NCC(=O)O)c1C	2565645	UXKSOLXGLFXGLK-UHFFFAOYSA-N	179.219	1.800	0	50	ADAA	
Fc1cc(F)c(F)c(F)n1	2585566	NOQFPTRRIPJRMG-UHFFFAOYSA-N	151.062	1.638	0	50	ADAA	in-vitro
O[C@@H]1C[C@@H]2CC[C@H]1C2	3096510	ZQTYQMYDIHMKQB-DSYKOEDSSA-N	112.172	1.167	0	50	ADAA	
C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1	4023368	SEAPKWHFVCCJBB-IWSPIJDZSA-N	167.252	1.496	0	50	ADAA	biogenic,in-vitro
N[C@H]1CCCc2ncccc21	4202813	ZMAFTVCNAYZLGF-QMMMGPOBSA-N	148.209	1.418	0	50	ADAA	in-vitro
COc1ncccc1C(OC)OC	4352673	BOVYWQYCFFODBK-UHFFFAOYSA-N	183.207	1.382	0	50	ADAA	in-vitro
C[C@@H]1[C@H](C(=O)O)C[C@@H](C)[C@H]1C	5673584	OIYJXFRCEZUBTG-OOJXKGFFSA-N	156.225	1.999	0	50	ADAA	
O=C1COc2ncc(Cl)cc2N1	5749206	FSAOWUOIVFYUDO-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	
NCc1coc2ccccc12	24429085	YATHOKUVGYAFOO-UHFFFAOYSA-N	147.177	1.892	0	50	ADAA	in-vitro
CCc1nc(C)sc1C(=O)O	29866033	VANMGYYUWZXKPW-UHFFFAOYSA-N	171.221	1.712	0	50	ADAA	in-vitro
Cc1cc(CN)cc(C)n1	39050607	UEUBEPHODYIOJJ-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
OC[C@@H]1C[C@@H]2CC[C@H]1C2	44076328	LWHKUVOYICRGGR-CSMHCCOUSA-N	126.199	1.415	0	50	ADAA	
C1CCC2(C1)CCCN2	71494492	FJGFHPNQSDXCFC-UHFFFAOYSA-N	125.215	1.683	0	50	ADAA	in-vitro
CC(C)(O)c1ccc(C=O)cn1	85223904	RBFGFSOGTGRCJC-UHFFFAOYSA-N	165.192	1.122	0	50	ADAA	
CCC[C@H]1CCC(=O)[C@H](C(=O)OC)C1	86657925	OWTWXGYCSWZKFL-DTWKUNHWSA-N	198.262	1.945	0	50	ADAA	
CC(C)=CN(C)C	100441928	IHSJXWLJYTXOCL-UHFFFAOYSA-N	99.177	1.472	0	50	ADAA	in-vitro
O=C(c1ncc(F)cc1F)N1CCC1	114303779	RMHKCXBMLSVWLB-UHFFFAOYSA-N	198.172	1.206	0	50	ADAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2O1	199910013	DEAGVEWALCJWNK-HLTSFMKQSA-N	184.235	1.507	0	50	ADAA	
CC(C)(C)C1=NO[C@H](C(=O)O)C1	226083881	IASVWRHPZYFHDU-YFKPBYRVSA-N	171.196	1.262	0	50	ADAA	
O=Cc1ccc2c(n1)CCC2	238692136	ZXPCSHAJFFLQHE-UHFFFAOYSA-N	147.177	1.383	0	50	ADAA	in-vitro
Cc1c2cccc(CO)c2nn1C	498050812	UWIPNBHIBVCAHD-UHFFFAOYSA-N	176.219	1.374	0	50	ADAA	
Cc1cc(C)cc([C@H]2C[C@@H]2C(N)=O)c1	1857801014	ZMQWPLCCQWVQPK-MNOVXSKESA-N	189.258	1.892	0	50	ADAA	
COC(=O)c1ccc2cnccc2n1	154202	MYBDMKUTAMPZRT-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
O=C1CCC2=C(CCCC2)N1	155024	QKNPGPYFWRUKRM-UHFFFAOYSA-N	151.209	1.725	0	50	ADAA	
CCC[C@@H]1OC[C@@H](C)O1	393942	WRTYJFJOOTWPJP-RNFRBKRXSA-N	130.187	1.548	0	50	ADAA	in-vitro
O=C1CCc2ccsc21	1763571	QHZITEHQKWPDJE-UHFFFAOYSA-N	138.191	1.877	0	50	ADAA	in-vitro
Fc1cnc(Cl)nc1	2510623	AGYUQBNABXVWMS-UHFFFAOYSA-N	132.525	1.269	0	50	ADAA	in-vitro
OCc1c(F)c(F)cc(F)c1F	2569264	AGWVQASYTKCTCC-UHFFFAOYSA-N	180.100	1.735	0	50	ADAA	in-vitro
Cn1nc(N)c2cccc(F)c21	30678027	YTDIFLCLNBYPMN-UHFFFAOYSA-N	165.171	1.295	0	50	ADAA	in-vitro
Fc1ccc(N2CCCNCC2)nc1	36244072	FUGBLZXIHIQYMV-UHFFFAOYSA-N	195.241	1.020	0	50	ADAA	
CN1CCc2c(O)cccc2C1	39645277	YNGGLUVRQLFWGP-UHFFFAOYSA-N	163.220	1.380	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cc(F)c1F	44199521	QPGISBCCZGVQNJ-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	
O=[S@@](O)CCC(F)(F)F	67794608	CAUNLBYPRJGGGJ-UHFFFAOYSA-N	162.132	1.161	0	50	ADAA	
C/C=C/C	71771985	IAQRGUVFOMOMEM-ONEGZZNKSA-N	56.108	1.582	0	50	ADAA	in-vitro
COC(=O)Cc1ccc2oncc2c1	79065503	ZFOQRBLYFJZAIU-UHFFFAOYSA-N	191.186	1.543	0	50	ADAA	
c1ccc(N2CC[C@@]23CCNC3)cc1	95644238	XOLOTIMGFFYJOK-GFCCVEGCSA-N	188.274	1.629	0	50	ADAA	
CC[C@H]1CC[C@H](O)CC1	100011522	RVTKUJWGFBADIN-OCAPTIKFSA-N	128.215	1.948	0	50	ADAA	
CC(=O)C1(NC(=O)OC(C)(C)C)CC1	113206406	MKIPOIJQGKXCFG-UHFFFAOYSA-N	199.250	1.633	0	50	ADAA	
O=C(O)c1cc(C(F)F)ccn1	214044028	LBKZMIRLIORABF-UHFFFAOYSA-N	173.118	1.717	0	50	ADAA	
OC[C@@]1(c2ccccc2)C[C@H]1F	231202000	QMCPVKXHJADEGK-NXEZZACHSA-N	166.195	1.659	0	50	ADAA	
C[C@@H]1CCCCN1C[C@H]1CCCNC1	238854563	OKEPAFIFRLMKQH-NEPJUHHUSA-N	196.338	1.860	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)O[C@]12CCC[C@H](C)C2	252095752	FKURUQVWGXBLCB-LSJOCFKGSA-N	198.262	1.897	0	50	ADAA	
O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@H]5[C@@H]3CC[C@@H]2[C@H]5[C@@H]41	253615554	ORZSJMZKEBDIFS-HVLDLTTLSA-N	194.299	1.363	0	50	ADAA	
COC(=O)c1oc(C(=O)O)cc1C	261232855	UQVLBURKHVKIJL-UHFFFAOYSA-N	184.147	1.073	0	50	ADAA	
NC[C@]1(CC(F)(F)F)CCCN1	261507785	MFXQUQICZMHWRJ-ZCFIWIBFSA-N	182.189	1.020	0	50	ADAA	
c1cc2c(cn1)N1CC[C@@H](C1)N2	685944701	RWPUIZSLQJWUBU-ZETCQYMHSA-N	161.208	1.086	0	50	ADAA	
C[C@@H](C(=O)O)c1ccccc1	391878	YPGCWEMNNLXISK-SSDOTTSWSA-N	150.177	1.875	0	50	ADAA	endogenous,in-man
O=Cc1cccn1-c1ccccn1	1527092	ORZSMKFKJJITGC-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
Cc1ccccc1C(=O)O	1850420	ZWLPBLYKEWSWPD-UHFFFAOYSA-N	136.150	1.693	0	50	ADAA	biogenic,in-man
CC(C)CCCCO	2031628	ZVHAANQOQZVVFD-UHFFFAOYSA-N	116.204	1.805	0	50	ADAA	in-vitro,metabolite
C[C@@H](C(N)=O)c1ccccc1	2044229	DOZZSWAOPDYVLH-SSDOTTSWSA-N	149.193	1.275	0	50	ADAA	
Cc1cc(C(=O)O)nn1C(F)F	2537901	TUXYFJUEAARJQQ-UHFFFAOYSA-N	176.122	1.285	0	50	ADAA	in-vitro
CC(C)[C@H]1CCCN1	3732226	UOADRGAJWNJVGC-SSDOTTSWSA-N	113.204	1.394	0	50	ADAA	in-vitro
CCc1ccc(OC)c(CC(=O)O)c1	3750755	ZQFQKUSVDFEEAB-UHFFFAOYSA-N	194.230	1.885	0	50	ADAA	in-vitro
CCSc1nc(N)ns1	4290487	ZYSPGIBSPDMQHF-UHFFFAOYSA-N	161.255	1.232	0	50	ADAA	
COc1ccccc1NCC(=O)O	4542287	DRMOCHGNKTXIBF-UHFFFAOYSA-N	181.191	1.192	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](N(C)C)[C@H](C)CN1C	4837129	YTSOCSSFMLFCRS-KXUCPTDWSA-N	170.300	1.277	0	50	ADAA	
CCCC[C@H]1C=CCN1	19093314	NFNHZXVXPGOQMF-QMMMGPOBSA-N	125.215	1.705	0	50	ADAA	
Oc1ccnc2nc3ccccc3n12	22126831	JQKQZINMXYVXAF-UHFFFAOYSA-N	185.186	1.588	0	50	ADAA	
C[C@H]1CCCCN1[C@@H](C)CC(=O)O	35751240	LICCVDJZFCJLHJ-IUCAKERBSA-N	185.267	1.724	0	50	ADAA	
CCc1cc(C)n[nH]1	38891098	ZXYASTYREUECCW-UHFFFAOYSA-N	110.160	1.281	0	50	ADAA	
COC(=O)/C=C/c1cccc(N)c1	39220088	VCSGRXIKJCLEAN-AATRIKPKSA-N	177.203	1.455	0	50	ADAA	
COc1cc(C)c2[nH]ccc2n1	44185187	OWJNMCVCQVZJEG-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	
C[C@@H]1C=CC[C@H](C(=O)O)[C@@]1(C)C(=O)O	45070975	TUAFRRPWYORNLJ-XSSZXYGBSA-N	198.218	1.374	0	50	ADAA	
CC(C)=C1CCNCC1	60260117	SRYVUMHANHOENO-UHFFFAOYSA-N	125.215	1.706	0	50	ADAA	
COCc1nccnc1Cl	72194576	JSCQJSFWVLOADO-UHFFFAOYSA-N	158.588	1.276	0	50	ADAA	
O=C(O)/C=C/c1cnc2ccccn12	95699114	CSCGYAWFRJFSMF-SNAWJCMRSA-N	188.186	1.432	0	50	ADAA	
Fc1cncc([C@@H]2CCNC2)c1	118534980	OBRJILASYCLBJT-SSDOTTSWSA-N	166.199	1.298	0	50	ADAA	
O=C(O)C[C@@H]1OCc2cc(O)ccc21	146745680	SSEAMGUQKVAFFP-VIFPVBQESA-N	194.186	1.438	0	50	ADAA	
Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	148559616	RSKLUEWLQHXYTN-DTWKUNHWSA-N	177.203	1.457	0	50	ADAA	
COC(=O)c1cccc(NN)c1C	238403819	VRULSNMWWDBTCU-UHFFFAOYSA-N	180.207	1.067	0	50	ADAA	
CC(C)[C@H]1NC(=O)C12CCC2	238852411	FVZQBHGHWLYLMP-SSDOTTSWSA-N	153.225	1.311	0	50	ADAA	in-vitro
Brc1c[nH]c2cnnc-2c1	306461275	FOCDWZDUMFWVBL-UHFFFAOYSA-N	198.023	1.672	0	50	ADAA	
O=C1CCC(=O)N1SC(F)(F)F	390822434	XXLNEWKWTZRGKM-UHFFFAOYSA-N	199.153	1.303	0	50	ADAA	
CNC1CC(C(F)(F)F)C1	616568843	GOWSOGFYNDJURW-UHFFFAOYSA-N	153.147	1.547	0	50	ADAA	
C=CC(=O)N[C@@H](CC)[C@H]1CCCOC1	723767836	DTHXZQZHNAIFFC-UWVGGRQHSA-N	197.278	1.494	0	50	ADAA	
COc1ccc2[nH]c(C(=O)O)cc2c1	135687	YEBJVSLNUMZXRJ-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	biogenic,in-vitro
COC(=O)CCNc1ccccn1	332891	CKZDJCJSSSCYFN-UHFFFAOYSA-N	180.207	1.057	0	50	ADAA	in-vitro
COc1ccc(N)c(C)c1	391181	CDGNLUSBENXDGG-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
COC(=O)c1ccncc1C	1420524	UWOZODSMOOALPG-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
O=C1N[C@@H]2CCC=CCC[C@H]12	1721894	LGFGPHLZVAEHME-JGVFFNPUSA-N	151.209	1.231	0	50	ADAA	
CC[C@@H](O)C(C)(C)C	2038208	HMSVXZJWPVIVIV-ZCFIWIBFSA-N	116.204	1.803	0	50	ADAA	in-vitro
CC(C)C[C@@H]1CCCN1	2382434	GNUABXXBKUNKNU-QMMMGPOBSA-N	127.231	1.785	0	50	ADAA	in-vitro
Cc1cc(O)cc(C)c1CO	2525028	NUFXUDNVOYVQGI-UHFFFAOYSA-N	152.193	1.501	0	50	ADAA	
COC(=O)C1=CCCC1	2561362	VTYCAXIAUKEGBQ-UHFFFAOYSA-N	126.155	1.270	0	50	ADAA	
COc1cc(OC)cc(C(C)(C)O)c1	2583890	HJWIHSLWFROGED-UHFFFAOYSA-N	196.246	1.931	0	50	ADAA	
OCc1cnc(Cl)cc1Cl	2599086	VDXWCRIARMBDOX-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](N)[C@@H]1C	3861431	LKWOOKWVBNSLGN-PRJMDXOYSA-N	127.231	1.770	0	50	ADAA	
O=C(O)c1ccc(O)c2ncccc12	5933707	JGRPKOGHYBAVMW-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
C[C@@H](CO)CC(F)(F)F	14611394	SSXCXTKPQAFQAP-SCSAIBSYSA-N	142.120	1.567	0	50	ADAA	in-vitro
COCc1nc(C)c(CN)s1	19092342	ODSQVRPSJWBKRQ-UHFFFAOYSA-N	172.253	1.057	0	50	ADAA	
CCOC(=O)COc1cccc(F)c1	20302531	UOUDEEISQIAYSK-UHFFFAOYSA-N	198.193	1.768	0	50	ADAA	
C[C@H](CO)C(F)(F)F	34950956	GPEPNXRUEOKKDO-GSVOUGTGSA-N	128.093	1.177	0	50	ADAA	in-vitro
COc1ccc2c(c1)NC(=O)CS2	36437167	BHBDNZLTNMQLQX-UHFFFAOYSA-N	195.243	1.739	0	50	ADAA	in-vitro
COc1c(C)cccc1N	39216221	FMLJHAHJVYPRAV-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	
CNc1ccc(F)cn1	41045293	OCGSWBKMWFTHND-UHFFFAOYSA-N	126.134	1.262	0	50	ADAA	in-vitro
N[C@@H]1C=CCCCC[C@@H]1C(=O)O	45074627	YCJMQQKIVRVQJT-JGVFFNPUSA-N	169.224	1.145	0	50	ADAA	
COC(=O)[C@@H](N)Cc1ccccc1C	57489010	KXWBUUKZTWGWCG-JTQLQIEISA-N	193.246	1.038	0	50	ADAA	
CC1(C)C[C@@](O)(C(F)(F)F)C(=O)O1	64370241	MLXTZSCAFBJBMG-LURJTMIESA-N	198.140	1.005	0	50	ADAA	in-vitro
COC(=O)c1cnc2cccnc2c1	66054298	NFTLJZNVHGAEDC-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
CC(C)C(=O)C(C)(C)C1=NCCN1	71773923	BYUBYEJGPJIYIB-UHFFFAOYSA-N	182.267	1.239	0	50	ADAA	
COC(=O)c1cc(N)ncc1Cl	85210187	NPTBHGUGAXCDOC-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
COc1ccc2c(c1)CNCS2	95079419	KMYDYHSUBQFSRV-UHFFFAOYSA-N	181.260	1.848	0	50	ADAA	
C[C@H]1C(=O)CN1C(=O)OC(C)(C)C	95743322	OPQMXTJLDQEDTI-LURJTMIESA-N	185.223	1.195	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccc(Cl)n1	95836903	VVNIIEKVHWJFQJ-UHFFFAOYSA-N	199.637	1.841	0	50	ADAA	
Oc1ccc(OCC2CC2)nc1	116051798	RFUSREAWDVGSMG-UHFFFAOYSA-N	165.192	1.576	0	50	ADAA	
Nc1ccc(F)cc1-c1cn[nH]c1	228984419	REAXXVKRWYFTMF-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
O=C1CCCc2nc(Cl)cnc21	238557707	VKJBFHCUWYYGQS-UHFFFAOYSA-N	182.610	1.649	0	50	ADAA	
O=C1O[C@H]2[C@H]3C=C[C@@H]4[C@H](C=C[C@@H]13)[C@H]42	247798888	DUPDQHSDJZXWRB-NESWFBESSA-N	174.199	1.146	0	50	ADAA	
Cc1ccccc1C(=O)NC#N	101448	OARPGCYYKTZRCW-UHFFFAOYSA-N	160.176	1.206	0	50	ADAA	
COc1cc(O)ccc1O	164619	LAQYHRQFABOIFD-UHFFFAOYSA-N	140.138	1.106	0	50	ADAA	in-vitro
CP(C)(=O)CCC(=O)O	301406	YXTRSSULJNSBFN-UHFFFAOYSA-N	150.114	1.084	0	50	ADAA	
Cn1nc2ccccc2c1C=O	332737	SMWLSZQHLMZHHV-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
CCOC(=O)C1CCC1	388097	SMVBADCAMQOTOV-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	in-vitro
O=C(O)Cc1c(F)ccc(F)c1F	396145	QRAZASHLGLHKEB-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	
CNS(=O)(=O)c1cc(C)ccc1C	1865429	UGJYHTWLUYDADV-UHFFFAOYSA-N	199.275	1.212	0	50	ADAA	
C[C@H](O)C(C)(C)C	2040555	DFOXKPDFWGNLJU-YFKPBYRVSA-N	102.177	1.413	0	50	ADAA	in-vitro,metabolite
CC(=O)Oc1ccc(O)c(C(C)=O)c1	2390752	MMOTWJGMUVIYAQ-UHFFFAOYSA-N	194.186	1.520	0	50	ADAA	
N[C@H](CCO)c1ccccc1Cl	2530249	MJTCBVJNSSTRIS-SECBINFHSA-N	185.654	1.722	0	50	ADAA	in-vitro
O=Cc1cccc(OC(=O)C2CC2)c1	2558341	KGUFZNHBUQFUNA-UHFFFAOYSA-N	190.198	1.815	0	50	ADAA	
Cc1ncccc1C=O	14983266	JHRPHASLIZOEBJ-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
C[C@H](CO)CNCc1ccccc1	19094131	HJARAYMXDYVLBL-JTQLQIEISA-N	179.263	1.405	0	50	ADAA	
NCc1noc(Cc2cccs2)n1	29866032	RNHNLXIDVUYOAS-UHFFFAOYSA-N	195.247	1.181	0	50	ADAA	in-vitro
NCc1cccc(OCC2CC2)c1	32914717	CBZFMIPVPAXOBF-UHFFFAOYSA-N	177.247	1.934	0	50	ADAA	
C=C=CCNC(=O)OC(C)(C)C	34326575	AMRPVMHVZVNBQI-UHFFFAOYSA-N	169.224	1.852	0	50	ADAA	
Nc1ccnc2ccoc12	38534099	PUTFLLAMOPARNC-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	
CC1(C)CC(CO)C1	38540889	XEELTMBMTSMJSR-UHFFFAOYSA-N	114.188	1.415	0	50	ADAA	in-vitro
Cc1cc(N)ccc1CO	39216976	DZLYWPKCBRSMIB-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	
CN(N)Cc1ccccc1Cl	44124884	LGLNPRCLOOTMFE-UHFFFAOYSA-N	170.643	1.646	0	50	ADAA	
CC1(N)COC2(CCCC2)OC1	67640794	ADIONSGYZXTZLM-UHFFFAOYSA-N	171.240	1.021	0	50	ADAA	
CCOC(=O)N(CC)OC	71773963	ITEYKJRHFTZJSX-UHFFFAOYSA-N	147.174	1.026	0	50	ADAA	
Cc1cnnc(Br)c1	82399824	HXLGAWFLMIDXHV-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	
C[C@H](OCc1ccncc1)C(=O)O	135514154	HVQSRRJNRHSNEF-ZETCQYMHSA-N	181.191	1.071	0	50	ADAA	
COC(=O)[C@](C)(N)C1CCCC1	215467277	XMAQSPHKQMOPHS-SECBINFHSA-N	171.240	1.067	0	50	ADAA	
C[C@H](CO)COC(=O)C(C)(C)C	219794011	QVACGRAEIGECNX-SSDOTTSWSA-N	174.240	1.204	0	50	ADAA	
C[S@@](=N)(=O)C1CCCC1	536958687	SDVNYRDRAZCLCC-SECBINFHSA-N	147.243	1.606	0	50	ADAA	
C=CC(=O)N[C@H]1CCS[C@@H](C)C1	885487678	DOBMNAJLTNCNQB-YUMQZZPRSA-N	185.292	1.573	0	50	ADAA	
Cn1ncc2c1[C@H](N)CCCC2	1875331431	GYSZUOMSEUBXMG-MRVPVSSYSA-N	165.240	1.146	0	50	ADAA	
NCCCCCCCCN	1677582	PWGJDPKCLMLPJW-UHFFFAOYSA-N	144.262	1.244	0	50	ADAA	in-vivo
Cc1cc(C)on1	2504362	FICAQKBMCKEFDI-UHFFFAOYSA-N	97.117	1.291	0	50	ADAA	in-vitro
Cc1cc(C)c(C(=O)C(=O)O)c(C)c1	2517098	IRSQOXNQMAUSTG-UHFFFAOYSA-N	192.214	1.879	0	50	ADAA	
O=Cc1c(Cl)nc2ccccn12	2584093	FVRORAWYCXIWSN-UHFFFAOYSA-N	180.594	1.800	0	50	ADAA	in-vitro
C[C@@H]1CNC[C@H](C)C1	3861347	IDWRJRPUIXRFRX-KNVOCYPGSA-N	113.204	1.252	0	50	ADAA	in-vitro
CNC[C@H]1CCCN(C(C)C)C1	4384298	YOGRGJFVVOUGCH-SNVBAGLBSA-N	170.300	1.326	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCC[C@@H](N)C1	4945810	VALZPPHHDRBGHU-HTQZYQBOSA-N	171.240	1.067	0	50	ADAA	in-vitro
CCCNC(=O)c1cc(C)no1	5006708	DUFFTYDGUVGUEY-UHFFFAOYSA-N	168.196	1.123	0	50	ADAA	
CCOc1ccc(C(=O)C(=O)O)cc1	5593041	ISHDMYCQBZTUSC-UHFFFAOYSA-N	194.186	1.353	0	50	ADAA	
COC(=O)Nc1cccc(N)c1	19815594	ACQVQJHUIZBTTB-UHFFFAOYSA-N	166.180	1.447	0	50	ADAA	in-vitro
Cc1ccccc1CC(N)=O	20448008	AZWFNQKHHGQCET-UHFFFAOYSA-N	149.193	1.023	0	50	ADAA	in-vitro
CC(=O)c1ccc2nccnc2c1	26443314	DZJNWCSVQXNMFO-UHFFFAOYSA-N	172.187	1.832	0	50	ADAA	
Nc1ccc(N)c2cnccc12	26506663	UEYXZMIZYXYAJN-UHFFFAOYSA-N	159.192	1.399	0	50	ADAA	in-vitro
Cc1ccc2nccc(=O)n2c1	32167120	DXUYOKHGAJQVQS-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	in-vitro
Cc1ccn2cc(CO)nc2c1	36221896	VNNCXDKQWHXZMU-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
CC1(C)COC(c2ccncc2)=N1	36438121	ZCAKNIVASHABLN-UHFFFAOYSA-N	176.219	1.637	0	50	ADAA	
FC1CCCC1	59201164	YHYNFMGKZFOMAG-UHFFFAOYSA-N	88.125	1.899	0	50	ADAA	in-vitro
Cc1cccc2c1[C@@H](N)CC2	59699809	ZIOLVQXVKOGSHV-VIFPVBQESA-N	147.221	1.941	0	50	ADAA	
Cc1cnc2c(c1)CCC(=O)N2	66054216	HZIUAYXGHLVQOS-UHFFFAOYSA-N	162.192	1.275	0	50	ADAA	in-vitro
CC1(C)COCCC1=O	82411226	BNTLPZXIKVNRMC-UHFFFAOYSA-N	128.171	1.002	0	50	ADAA	in-vitro
CCc1ccc2c(c1)[C@@H](N)C(=O)N2	100094726	ZJZASJONSHRXQE-SECBINFHSA-N	176.219	1.201	0	50	ADAA	in-vitro
C[C@H]1C(=O)NN=C1c1ccccc1	101370083	LGTHDEQOOGHEIX-SSDOTTSWSA-N	174.203	1.157	0	50	ADAA	
O=C1CCCc2cnc(Cl)nc21	113810872	UXXAEOQTOHCKGT-UHFFFAOYSA-N	182.610	1.649	0	50	ADAA	
CN[C@H]1CCC=CCC[C@H]1O	113897608	ZIPHROPQEVRVEK-DTWKUNHWSA-N	155.241	1.066	0	50	ADAA	
COC(=O)c1cc(CN)ccc1C	238356075	FGRRSOSNUHLOLL-UHFFFAOYSA-N	179.219	1.240	0	50	ADAA	
COc1ccc2c(n1)[C@H](C(=O)O)CC2	238399181	LNQCDKZIQLOEBG-SSDOTTSWSA-N	193.202	1.205	0	50	ADAA	
COc1ccnc2c1ccn2C	250618647	JNXUVMAMKPMLAE-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCCc2cn[nH]c21	257910165	ARGCTXHUFFXPDE-ZETCQYMHSA-N	180.207	1.003	0	50	ADAA	
C[C@H]1[C@H](C)CCC[C@H]1OCC(=O)O	958528595	RBMZAZLKCZDWET-HRDYMLBCSA-N	186.251	1.912	0	50	ADAA	
Oc1cccnc1Br	157191	YKHQFTANTNMYPP-UHFFFAOYSA-N	173.997	1.550	0	50	ADAA	in-vitro
O=C1CCC[C@H]1c1ccccn1	164968	QCZFQABYDNWRHN-QMMMGPOBSA-N	161.204	1.918	0	50	ADAA	
C[C@@H](O)COc1ccc(F)cc1	403984	RIFIEDWKCIVRQN-SSDOTTSWSA-N	170.183	1.585	0	50	ADAA	
COC(C)(C)C	967772	BZLVMXJERCGZMT-UHFFFAOYSA-N	88.150	1.431	0	50	ADAA	in-man
OCCSc1ccccc1	1688726	KWWZHCSQVRVQGF-UHFFFAOYSA-N	154.234	1.771	0	50	ADAA	in-vitro
COC[C@H](N)c1ccccc1	2386580	CMTDMIYJXVBUDX-VIFPVBQESA-N	151.209	1.333	0	50	ADAA	in-vitro
Cc1c[nH]c(C(=O)O)c1	2513001	YXYAHRAFINYJPL-UHFFFAOYSA-N	125.127	1.021	0	50	ADAA	in-vitro
CCc1c(C)n[nH]c1C	3848347	MGSZBMLUKBKFIH-UHFFFAOYSA-N	124.187	1.589	0	50	ADAA	in-vitro
CCC[C@@H]1CCCCNC1=O	4956359	OGDQGLZNYXOFNX-MRVPVSSYSA-N	155.241	1.703	0	50	ADAA	
CCOC(=O)CC(=O)c1ccsc1	8700376	UVFAIFOWWYWRRD-UHFFFAOYSA-N	198.243	1.884	0	50	ADAA	
CCC(=O)Nc1ccc(C)c(N)c1	8703515	AEBXVSYCOQJMOX-UHFFFAOYSA-N	178.235	1.926	0	50	ADAA	in-vitro
CNCc1cnc(-c2ccccc2)nc1	12370786	BEURLXDVKSQEIQ-UHFFFAOYSA-N	199.257	1.863	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)CNCC2	13518429	BTRHEGJEBOGNAU-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	biogenic,in-vitro
Fc1cccc2c1CCN2	16083046	CMQOXZRRFDMQKY-UHFFFAOYSA-N	137.157	1.794	0	50	ADAA	in-vitro
Cn1cc(-c2ccccc2)c(N)n1	33610667	OLKUXLRZLWXAHW-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cnc1Cl	35975765	FOKUGIKLNXFRTI-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(Cl)nn1	37066143	WGTWDBZNRRDAFS-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	in-vitro
CC(=O)C12CC(C(C)=O)(C1)C2	38312192	VBZKYGFCGJCPCT-UHFFFAOYSA-N	152.193	1.335	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CCC(=O)CC2	39111389	SDASAWDIGOBXEM-UHFFFAOYSA-N	175.231	1.717	0	50	ADAA	
Cc1ccc(Cl)nc1C=O	66054470	OQTISOPNIFMIJH-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
O=C(O)CCc1cn2ccccc2n1	84968977	WUAVUQJOFIIVHX-UHFFFAOYSA-N	190.202	1.352	0	50	ADAA	in-vitro
NC12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2	100070367	FXBKMQRDMLOJNV-VHSUDJNHSA-N	165.236	1.093	0	50	ADAA	
O[C@H]1C[C@@H]2C[C@@H]2C[C@H]2C[C@H]12	101139042	AWJFVRNBKGISEO-QVWMKHDWSA-N	138.210	1.413	0	50	ADAA	
N[C@H]1CC[C@](O)(C(F)(F)F)CC1	103541066	XQZKKRXYSBWMAL-OLQVQODUSA-N	183.173	1.181	0	50	ADAA	
COC1=CC=C[C@H]2C=C[C@H]1C(OC)=N2	104278347	WYIDLGWXMBRCFH-DTWKUNHWSA-N	191.230	1.686	0	50	ADAA	
COC(=O)c1cc2nccnc2s1	238395730	CADIBPXZPFAENS-UHFFFAOYSA-N	194.215	1.478	0	50	ADAA	
C1[C@H]2[C@@H]3[C@H]4O[C@@H]5[C@@H]6[C@H]4[C@H]2[C@H]6[C@@H]1[C@@H]53	245227139	BTLTVYGUMREMCE-SUODNQJNSA-N	160.216	1.142	0	50	ADAA	
O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@@H]5[C@@H]3CC[C@@H]2[C@H]5[C@@H]41	253615557	ORZSJMZKEBDIFS-ZOGIYZLZSA-N	194.299	1.363	0	50	ADAA	
C=CC(=O)Nc1cccc2c1CCO2	606260950	BQPQSCCFVHKFQQ-UHFFFAOYSA-N	189.214	1.746	0	50	ADAA	
c1ccc2ncc(-n3cnnn3)cc2c1	87826	SECOUIRYEHHHFS-UHFFFAOYSA-N	197.201	1.211	0	50	ADAA	
CC[C@H](Oc1ccccc1)C(=O)O	119444	TVSPPYGAFOVROT-VIFPVBQESA-N	180.203	1.929	0	50	ADAA	in-vitro
O=C1c2ncccc2-c2cccnc21	133580	FOSUVSBKUIWVKI-UHFFFAOYSA-N	182.182	1.688	0	50	ADAA	biogenic
Nc1ccc(Cl)c(C(=O)O)c1	152575	GVCFFVPEOLCYNN-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	
CCOc1ccccc1CO	406943	ICJVQAHPHKYCNU-UHFFFAOYSA-N	152.193	1.578	0	50	ADAA	in-vitro
CC1(C)COC1	1420535	RVGLUKRYMXEQAH-UHFFFAOYSA-N	86.134	1.043	0	50	ADAA	
Cc1cccc(CP(=O)(O)O)c1	2524675	YSZXYVIDVAUMLH-UHFFFAOYSA-N	186.147	1.673	0	50	ADAA	in-vitro
O=Cc1cnn(Cc2ccccc2)c1	4218282	WOXHPHOZJMLUFE-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
CCc1noc(N)c1C	8337566	RMAWJIRDEFGIPX-UHFFFAOYSA-N	126.159	1.128	0	50	ADAA	in-vitro
CC(C)CN1CCC[C@H]1C(=O)O	8699063	FVHTZNQHKOBGHA-QMMMGPOBSA-N	171.240	1.191	0	50	ADAA	in-vitro
COc1cccc2sc(=O)[nH]c12	14985096	BOKIESUSRKISCV-UHFFFAOYSA-N	181.216	1.598	0	50	ADAA	in-vitro
CC(=O)N[C@H]1C[C@H]1c1ccccc1	16037299	OKNYZIGDRLPEEJ-QWRGUYRKSA-N	175.231	1.679	0	50	ADAA	
Cc1ccnc2nc[nH]c12	17315206	BAEHKMMWUUIOJN-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(F)c(F)c1	23119815	ROSMKQZUFLSCGM-UHFFFAOYSA-N	197.184	1.857	0	50	ADAA	
C/C=C(\C)CN1CCC[C@@H](O)C1	23550017	JRPNTMACYCMZSW-OTVCUZDGSA-N	169.268	1.409	0	50	ADAA	
O=C1CCCN1Cc1ccncc1	34925432	ROGIKWDBLZYABK-UHFFFAOYSA-N	176.219	1.204	0	50	ADAA	
COC(OC)c1ccnc2[nH]ccc12	38534089	DTEKUQUCTNGSRQ-UHFFFAOYSA-N	192.218	1.854	0	50	ADAA	in-vitro
NCc1cccc(F)c1Cl	44172048	DTNYGEBHHWVMBK-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
COc1cc(C(=O)O)cc2n[nH]cc12	44184962	RHHMAAWHLLTKQV-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
NC(=S)c1ccc(N)cc1Cl	61849101	KRNFZYMKATXLGD-UHFFFAOYSA-N	186.667	1.556	0	50	ADAA	
O=C(O)c1ccc2cc(O)cnc2c1	88189804	XAZKEPMGJUSGOW-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
CC1CCC2(CC1)N=C(S)NC2=O	169009476	FFWYDBHZOHVJIP-UHFFFAOYSA-N	198.291	1.351	0	50	ADAA	
CC1=N[C@@H](C)C(=O)Nc2ccccc21	202251796	VMGQDPNMWVZOIT-QMMMGPOBSA-N	188.230	1.836	0	50	ADAA	
COc1cc2scnc2cc1N	212868967	SPWAMXFWQOKBDY-UHFFFAOYSA-N	180.232	1.887	0	50	ADAA	
ClB(Cl)Cl	245189232	FAQYAMRNWDIXMY-UHFFFAOYSA-N	117.171	1.688	0	50	ADAA	
C[C@@H]1[C@H](C(=O)O)[C@H]1C1CC1	253483680	AIEKCBPJFJEROH-JHYUDYDFSA-N	140.182	1.363	0	50	ADAA	
CCC[C@H](C)n1cnc(N)c1	685951128	LRFWXWNILYFOGH-ZETCQYMHSA-N	153.229	1.826	0	50	ADAA	
CC1(C)C(=O)Nc2ccccc21	87221	KEZHRKOVLKUYCQ-UHFFFAOYSA-N	161.204	1.916	0	50	ADAA	
CNC(=O)c1cc(OC)cc(OC)c1	306812	DKJXCQKLQVJMDY-UHFFFAOYSA-N	195.218	1.063	0	50	ADAA	
COc1ccc(O)cc1C	1673680	ILASIIGKRFKNQC-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
Cc1nnc2ccccn12	1695119	XKXVBWLYSGMTCK-UHFFFAOYSA-N	133.154	1.038	0	50	ADAA	in-vitro
Cc1ncc2c(n1)CSC2	1850507	XSUYIZJJKIKWFN-UHFFFAOYSA-N	152.222	1.532	0	50	ADAA	endogenous,in-man
CN1CCc2cc(O)ccc2C1	2002143	BMLTXAQSFDCMHA-UHFFFAOYSA-N	163.220	1.380	0	50	ADAA	
OCCCNCc1ccccc1Cl	2555534	DFDHIXJRENDGCN-UHFFFAOYSA-N	199.681	1.812	0	50	ADAA	in-vitro
C[C@H]([C@@H](O)c1ccccc1)N(C)C	3643826	FMCGSUUBYTWNDP-MWLCHTKSSA-N	179.263	1.670	0	50	ADAA	biogenic,world
O=C1COc2ccc(Cl)cc2N1	3764782	OBPIPKQQNRACHV-UHFFFAOYSA-N	183.594	1.671	0	50	ADAA	in-vitro
CCC(C)(C)N1C[C@H](C(=O)O)CC1=O	7260704	RTHYIXXZYSUFFA-SSDOTTSWSA-N	199.250	1.108	0	50	ADAA	in-vitro
COc1ccc2c(c1)NCC2	8699788	GKFGHNMPMAXWQS-UHFFFAOYSA-N	149.193	1.663	0	50	ADAA	in-vitro
Nc1csc2nccnc12	12370881	ZRVKSPNBHZCQKY-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
CC(C)C[C@@H](O)C1CCNCC1	12382169	HGFKBMNAAHURFG-SNVBAGLBSA-N	171.284	1.393	0	50	ADAA	in-vitro
CCn1cc[nH]c1=S	12505185	MDMNGFFWUZNOSO-UHFFFAOYSA-N	128.200	1.566	0	50	ADAA	in-vitro
C[C@@H](CC(N)=O)CC(C)(C)C	17408428	SBSCDYTYNSHRIX-ZETCQYMHSA-N	157.257	1.934	0	50	ADAA	in-vitro
O=C(O)c1nc(C2CC2)cs1	20444903	WAAIEZKJACRUDB-UHFFFAOYSA-N	169.205	1.719	0	50	ADAA	in-vitro
C/C(=C\c1ccccc1)CC(N)=O	33844914	KAJZGRFYZKWYDX-VQHVLOKHSA-N	175.231	1.965	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C[C@]1(F)Cl	33961473	BPHKGPOPPUFFMG-UJURSFKZSA-N	166.579	1.474	0	50	ADAA	
COc1ccc(C(C)=O)c(N)c1OC	35569411	VJXLBTQOYLNGRO-UHFFFAOYSA-N	195.218	1.489	0	50	ADAA	in-vitro
Brc1cncn1C1CC1	95829790	YIXZAZVJTMUAKO-UHFFFAOYSA-N	187.040	1.981	0	50	ADAA	
CC[C@@H](O)c1nc(C)cs1	159500526	JOHPQMMQKTZFAZ-ZCFIWIBFSA-N	157.238	1.895	0	50	ADAA	
Nc1cccc(F)c1OCCF	163024774	CIKGYIPAQPZZCR-UHFFFAOYSA-N	173.162	1.756	0	50	ADAA	
O[C@H]1C[C@@H]2C[C@@H]2C[C@H]2C[C@@H]12	247721528	AWJFVRNBKGISEO-NXRLNHOXSA-N	138.210	1.413	0	50	ADAA	
NCc1c(F)ccc2c1CCO2	257908615	ALWPRZGDSFAJQS-UHFFFAOYSA-N	167.183	1.219	0	50	ADAA	
CSc1nncn1CC(F)(F)F	306185695	RWGCUJOMOCZFQY-UHFFFAOYSA-N	197.185	1.562	0	50	ADAA	
C[C@@H](N)C[C@@H](C)C(F)F	1857778084	AVXUHOOTQSMSTM-RFZPGFLSSA-N	137.173	1.625	0	50	ADAA	
CCOC(=O)c1ccc(N(C)C)cc1	163486	FZUGPQWGEGAKET-UHFFFAOYSA-N	193.246	1.929	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCCNC2=O	401388	UHZFXZPXSCTPSC-UHFFFAOYSA-N	191.230	1.371	0	50	ADAA	
CSc1nccnc1C	404073	PPPFFGVGWFKTHX-UHFFFAOYSA-N	140.211	1.507	0	50	ADAA	endogenous,in-man
Cn1cnc2c(N)cccc21	1420662	ZMGUPDYARSYEFP-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	
CCCCCCC(=O)C(=O)O	1587728	GPPUPQFYDYLTIY-UHFFFAOYSA-N	158.197	1.611	0	50	ADAA	endogenous,in-man
Cc1cc(=O)c2ccc(N)cc2o1	2541512	PAKDFQZWVPNDSC-UHFFFAOYSA-N	175.187	1.684	0	50	ADAA	
C[C@@H](N)c1ccc(-n2cncn2)cc1	4206140	LWCNLFHKRQJWOW-MRVPVSSYSA-N	188.234	1.287	0	50	ADAA	in-vitro
C[C@H](c1ccco1)n1nccc1N	4575257	ZAJNESYURABECT-SSDOTTSWSA-N	177.207	1.668	0	50	ADAA	
NNc1nc2ccccc2o1	5011791	QITJGSMHKVXOFR-UHFFFAOYSA-N	149.153	1.113	0	50	ADAA	in-vitro
O=C(S)c1ccccc1	5226314	UIJGNTRUPZPVNG-UHFFFAOYSA-N	138.191	1.757	0	50	ADAA	
Cc1ccc(C2=NN(C)C(=O)C2)cc1	5682742	ZWBRYKKWRCXNTF-UHFFFAOYSA-N	188.230	1.561	0	50	ADAA	
CCc1noc(C2CCNCC2)n1	12359799	PTQDWAPTOMWGGM-UHFFFAOYSA-N	181.239	1.099	0	50	ADAA	
C1CNC[C@@H](OCC2CC2)C1	14631531	YPTKIXGGEPCHDH-VIFPVBQESA-N	155.241	1.165	0	50	ADAA	in-vitro
Nc1ncc(Cl)s1	17354929	SWQWTDAWUSBMGA-UHFFFAOYSA-N	134.591	1.379	0	50	ADAA	in-vitro
Cn1cnc(-c2ccccc2)c1N	20380839	MHXFPFAWRSKVLK-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
CCc1cncnc1Cl	21299588	ZZMJUBGNHBJUAM-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	in-vitro
C[n+]1cccc2c1C(=O)c1ccccc1-2	22018891	ZCJNRTCJZVFRRH-UHFFFAOYSA-N	196.229	1.723	0	50	ADAA	
O=C(O)C1(Br)CCCC1	37629046	MUSCLEBGQGXIBI-UHFFFAOYSA-N	193.040	1.779	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)nc1Cl	39383166	SHKDOGHJQHIIRD-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
C1CC(COC[C@@H]2CCNC2)C1	42774305	RVPGSDBMMJTELP-SNVBAGLBSA-N	169.268	1.413	0	50	ADAA	
Brc1ccnc2ncoc12	95095457	GDBJFHNKXMBMTP-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	in-vitro
CCOC(=O)CC(F)(F)C(F)F	95147684	ZRBVCJHDDZODQR-UHFFFAOYSA-N	188.120	1.840	0	50	ADAA	
COc1cccc2c1[C@H](O)CCO2	98086058	DRMDNZOIPVJFPN-SSDOTTSWSA-N	180.203	1.511	0	50	ADAA	
CCOC(=O)c1cc2ccncc2[nH]1	100007467	GWQJRVCTFVYPBK-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
Cn1c([C@H](O)CO)cc2ccccc21	169795038	VKHQLRDOGUFHAG-LLVKDONJSA-N	191.230	1.204	0	50	ADAA	
C1CCNC2(CC1)CC2	211625789	WZMBCEGZEJYGDK-UHFFFAOYSA-N	125.215	1.683	0	50	ADAA	
COC(=O)C12CCCC(N)(CC1)CC2	250369541	NJZJTXGHPNAXKJ-UHFFFAOYSA-N	197.278	1.601	0	50	ADAA	
C[C@@H]1C=CC[C@H]2[C@H]3CO[C@@H](O3)C(=O)[C@H]12	254591734	AQERSWBBCICMMF-LALMQGGXSA-N	194.230	1.139	0	50	ADAA	
C=CC(=O)NC[C@@]1(C)CCCCO1	885432343	UHXJCXAFEGIUCH-SNVBAGLBSA-N	183.251	1.248	0	50	ADAA	
CCC[C@H](N)C1(O)CCSCC1	958528729	SSUFVCAAPNZCMQ-QMMMGPOBSA-N	189.324	1.372	0	50	ADAA	
O[C@@H]1CCCN(Cc2ccccc2)C1	66050	UTTCOAGPVHRUFO-GFCCVEGCSA-N	191.274	1.643	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CS[C@@H](c2ccco2)N1	138348	VYGBVPOHBURDGB-FSPLSTOPSA-N	199.231	1.068	0	50	ADAA	biogenic
CC1(C)COC(c2cccnc2)=N1	164923	XYABHURTMBEOGW-UHFFFAOYSA-N	176.219	1.637	0	50	ADAA	in-vitro
O=C1Cc2ccccc2C1	897211	UMJJFEIKYGFCAT-UHFFFAOYSA-N	132.162	1.354	0	50	ADAA	in-vitro
CS(=O)(=O)c1cc(F)ccc1F	1529123	PDBSFQYRKCUYMB-UHFFFAOYSA-N	192.186	1.368	0	50	ADAA	in-vitro
CNC(=O)NCc1ccc(Cl)cc1	1702473	HVAYRAHLBHKAFM-UHFFFAOYSA-N	198.653	1.769	0	50	ADAA	
c1cc(OC2CCNCC2)ccn1	2513133	UNKDCRUEJJZIIB-UHFFFAOYSA-N	178.235	1.212	0	50	ADAA	in-vitro
COc1cccc(C(C)=O)c1OC	2573911	FODUVZQSLRHUMC-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	
COC(=O)CC(F)(F)F	2581453	PMGBATZKLCISOD-UHFFFAOYSA-N	142.076	1.112	0	50	ADAA	in-vitro
C[C@@H](O)C(F)(F)C(F)(F)F	2584331	BUGIAHXXBFVPGW-UWTATZPHSA-N	164.073	1.565	0	50	ADAA	in-vitro
CCCCON=O	4262304	JQJPBYFTQAANLE-UHFFFAOYSA-N	103.121	1.485	0	50	ADAA	endogenous,in-man
CC1=C[C@H](C)[C@H](CNCCO)[C@@H](C)C1	4365698	VOAIBLFABWQTSQ-SRVKXCTJSA-N	197.322	1.807	0	50	ADAA	
c1ccc(CN2C[C@@H]3C[C@H]2CN3)cc1	22913598	JPRFUVVWNBBEDI-RYUDHWBXSA-N	188.274	1.233	0	50	ADAA	in-vitro
Nc1ccc(S(=O)(=O)C2CC2)cc1	32009534	JRPZKEUELSTMFP-UHFFFAOYSA-N	197.259	1.205	0	50	ADAA	in-vitro
Fc1ccc2nn[nH]c2c1	32175158	SYGGDXKMRDPIKQ-UHFFFAOYSA-N	137.117	1.097	0	50	ADAA	in-vitro
O=C(O)C(=O)c1ccc2c(c1)CCC2	36893473	UYXWKABXDGYZSR-UHFFFAOYSA-N	190.198	1.443	0	50	ADAA	in-vitro
c1ccc2c(c1)CNCCCN2	39310136	HPUCAJGSVHDALO-UHFFFAOYSA-N	162.236	1.592	0	50	ADAA	
C[C@@H]1C(=O)O[C@@H]2C[C@H](C)CC=C12	42784409	NOSVNHVKMHWUAI-BKPPORCPSA-N	166.220	1.904	0	50	ADAA	
CCc1ccn2cc(CCN)nc2c1	64038060	XOOSJXQQWXIRIC-UHFFFAOYSA-N	189.262	1.398	0	50	ADAA	in-vitro
CNCc1cc(F)c(F)cc1F	83340211	SLTJGGCEWOWQNU-UHFFFAOYSA-N	175.153	1.823	0	50	ADAA	
O=C(O)c1cnc2[nH]ccc2c1F	95920069	MOFQOEDBMKIYBZ-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
Nc1nc2cc(O)c(Cl)cc2o1	97757437	MYVLRXOYBVBNIW-UHFFFAOYSA-N	184.582	1.769	0	50	ADAA	
NCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100067764	RYKCTCWOWSGKPH-NKVNRFPTSA-N	181.279	1.276	0	50	ADAA	
C1=C(c2ccncc2)CNCC1	143883966	IYIUNDLBVOJXGO-UHFFFAOYSA-N	160.220	1.458	0	50	ADAA	in-vitro
Cc1c(C(N)=O)ccc(F)c1F	144094475	CROZSCSWGXWZKB-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
C[C@@H]1Cc2cccnc2NC1=O	202647531	SHLRYTOPHUYTIS-ZCFIWIBFSA-N	162.192	1.212	0	50	ADAA	
COC(=O)c1cc(C)c(N)cc1F	214323822	RPYSATQZZQGSQI-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	
COC[C@@H](C)N[C@@H]1C[C@H]2CC[C@H]1C2	251022691	ZKFVMPIAYPCFGB-VPOLOUISSA-N	183.295	1.800	0	50	ADAA	
C[C@@H]1NCC[C@@H]1OCC1CC1	601012357	BHTXLMFWGYLXEZ-CBAPKCEASA-N	155.241	1.163	0	50	ADAA	
CC(C)OC[C@H](N)C1(O)CCCC1	958527958	JQDQUAVOBVBTGZ-VIFPVBQESA-N	187.283	1.044	0	50	ADAA	
C=CC(=O)N[C@@H]1CC[C@@H]1C1CC1	1616042418	WTTHURLOPPPQQU-RKDXNWHRSA-N	165.236	1.477	0	50	ADAA	
COc1cccc2c1C(=O)O[C@@H]2C	402383	KWGYZSKPRDPPNX-ZCFIWIBFSA-N	178.187	1.927	0	50	ADAA	
Cc1cc2[nH]c(=O)[nH]c2cc1C	1635564	ORWJLFLEIZBRBR-UHFFFAOYSA-N	162.192	1.473	0	50	ADAA	
CC(O)(C(F)(F)F)C(F)(F)F	2003940	FQDXJYBXPOMIBX-UHFFFAOYSA-N	182.063	1.862	0	50	ADAA	in-vitro
COc1ccc(N)c(F)c1F	2528369	MEETZAMYCFAKKW-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
Nc1cccc(-c2cc[nH]n2)c1	4293774	SXPNWQIDNWGAEB-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	
C[C@@H]1CC=CC[C@H]1CO	4528600	FNCRYRFSEYFWQZ-SFYZADRCSA-N	126.199	1.581	0	50	ADAA	
NCCc1cnc2[nH]cccc1-2	6093699	CSBXAJWXUYDUTM-UHFFFAOYSA-N	161.208	1.016	0	50	ADAA	
Cc1cn2c(CO)c(C)nc2s1	7986278	JJMMPXPZBLFCGN-UHFFFAOYSA-N	182.248	1.505	0	50	ADAA	in-vitro
Cc1cccnc1C	8294963	HPYNZHMRTTWQTB-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	in-vitro
Cc1cc(C(=O)N2CCCC2)no1	13363658	KQQOPAQFNLDCJW-UHFFFAOYSA-N	180.207	1.219	0	50	ADAA	
CCOC(=O)c1nc(C(C)=O)cs1	16687935	ZETZPNRKYZHVSJ-UHFFFAOYSA-N	199.231	1.522	0	50	ADAA	in-vitro
NNc1ccc2ccccc2n1	18169437	QMVCLSHKMIGEFN-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
NCCSC(F)(F)F	19427033	PQTQMKOWDYNUNW-UHFFFAOYSA-N	145.149	1.198	0	50	ADAA	in-vitro
Cc1ccc(Br)[n+]([O-])c1	19873066	PJPYKXAQHIYIFY-UHFFFAOYSA-N	188.024	1.391	0	50	ADAA	in-vitro
CC(C)CNCc1ncc[nH]1	22861390	NIXCAKDNCGAAKR-UHFFFAOYSA-N	153.229	1.155	0	50	ADAA	
Cc1cccc2nccc(=O)n12	32167125	ZHKVSWTWEJXRRG-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	in-vitro
Cn1nc(-c2ccccc2)nc1N	48106363	HRLKLZWPSVFXAC-UHFFFAOYSA-N	174.207	1.064	0	50	ADAA	in-vitro
N[C@H]1C=Cc2ccccc2[C@@H]1O	71772107	MFGKAKVGEHDXSZ-UWVGGRQHSA-N	161.204	1.074	0	50	ADAA	
Nc1nc2c(O)cccc2o1	95931375	LZTLRHAWJHOHON-UHFFFAOYSA-N	150.137	1.116	0	50	ADAA	
COc1ccc(O)c(OC)c1F	212507631	PPHMYTNJQUISDC-UHFFFAOYSA-N	172.155	1.549	0	50	ADAA	
CC(C)(O)c1cccc2c1CCN2	212722160	FPWHSXUIHNHIGO-UHFFFAOYSA-N	177.247	1.882	0	50	ADAA	
COc1ccc(O)c(C(F)(F)F)n1	238376183	DWCABQMNIYDXHT-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
Cc1cc(N2CCC=C(F)C2)ncn1	336028756	HRIXAKAEKASDHF-UHFFFAOYSA-N	193.225	1.849	0	50	ADAA	
FC(F)C1CC2(CNC2)C1	1857780862	WKMUQHDSDUKPLI-UHFFFAOYSA-N	147.168	1.251	0	50	ADAA	
CCCc1ncc(C(=O)O)s1	2185	IOSZDNOGOPHEPH-UHFFFAOYSA-N	171.221	1.794	0	50	ADAA	in-man
O=C(O)c1ccc2cccnc2n1	151271	SNLMOXFUCILIPL-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
NC(=O)NC12CC3CC(CC(C3)C1)C2	154485	QYYHPAUOLCHORH-UHFFFAOYSA-N	194.278	1.624	0	50	ADAA	in-vitro
COC(CC(C)(OC)OC)OC	276624	HTARNSZGZUTMQN-UHFFFAOYSA-N	178.228	1.004	0	50	ADAA	in-vitro
Cc1ccc([C@@H](CN)CC(=O)O)cc1	297460	MSZRPURXKHMSFF-SNVBAGLBSA-N	193.246	1.512	0	50	ADAA	
CC(C)(C)N1CCC(=O)CC1	2004000	NKPMJJGLSFUOPK-UHFFFAOYSA-N	155.241	1.450	0	50	ADAA	in-vitro
NC(=O)c1c(F)ccc(F)c1Cl	2382094	MDFUJEDMGQUCBB-UHFFFAOYSA-N	191.564	1.717	0	50	ADAA	in-vitro
COc1ccc(F)c(C(=O)O)c1	2564420	REDSLTKMNCCQBC-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)Cc1cccs1	2598041	LRHQHHDPWZCVTR-ZCFIWIBFSA-N	185.248	1.093	0	50	ADAA	
Cc1nc2ccccn2c1CO	3880876	SEKFTKBRYHPGEI-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
CNCC1CCN(C(C)C)CC1	4384304	PFFLQCTXCLXCHH-UHFFFAOYSA-N	170.300	1.326	0	50	ADAA	in-vitro
CC(C)C(=O)Nc1nccs1	5380316	GITHJELHBRVEGE-UHFFFAOYSA-N	170.237	1.738	0	50	ADAA	
S=C1NC(=S)C2(CCCC2)N1	5480332	IGGPSHNTLBQTIY-UHFFFAOYSA-N	186.305	1.104	0	50	ADAA	
CCNc1ccc(Cl)nn1	6665917	STAKPHFAQGICDI-UHFFFAOYSA-N	157.604	1.562	0	50	ADAA	in-vitro
N[C@H]1CCc2ccc(O)cc2C1	13759807	VIYAPIMIOKKYNF-VIFPVBQESA-N	163.220	1.208	0	50	ADAA	in-vitro
N[C@H]1CCOc2c(F)cccc21	16082970	HXACNHXAKSMYNU-QMMMGPOBSA-N	167.183	1.608	0	50	ADAA	in-vitro
Nc1cc(=O)c2ccccc2[nH]1	19419074	LWGUCIXHBVVATR-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
CN1CCNC[C@H]1c1ccccc1	19735520	FUGQHVIDCRUGMP-NSHDSACASA-N	176.263	1.263	0	50	ADAA	
Nc1cnc(N)c(Br)c1	19943157	YJENCMIONVUOCW-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
CNc1ccc(C(=O)O)cc1N	21993990	QZZIBMYRWBVKLM-UHFFFAOYSA-N	166.180	1.009	0	50	ADAA	in-vitro
C[C@H]1CC(=O)c2ccccc2[S@@]1=O	32191498	UBTQFXYAEHTTCH-CPFSXVBKSA-N	194.255	1.769	0	50	ADAA	
CC1(C)CCC(=O)C1	32302956	JSYAQLZSGHPSJD-UHFFFAOYSA-N	112.172	1.766	0	50	ADAA	
Cc1ccc(CC(=O)O)cn1	32625172	DWTRPWLHNATUPX-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	in-vitro
O=P(O)(O)Cc1ccc(F)cc1	34410480	RHUKKXTWNWQHJT-UHFFFAOYSA-N	190.110	1.503	0	50	ADAA	
CCn1ccnc1[C@@H]1CCCNC1	75869742	NVCUOTKAVBSDHA-SECBINFHSA-N	179.267	1.370	0	50	ADAA	
c1cc([C@H]2CCCN2)on1	82707779	MLOADWBZVSUVBP-ZCFIWIBFSA-N	138.170	1.099	0	50	ADAA	
NC[C@@H]1CCC(F)(F)C1	84239539	MBNJAGKPJGONBM-RXMQYKEDSA-N	135.157	1.381	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC12CCOCC2	88248287	YMFHJKPSMOGHHD-QMMMGPOBSA-N	184.235	1.366	0	50	ADAA	in-vitro
Nc1cc(O)n(-c2ccccc2)n1	100003464	NJOPPPORAZRGOC-UHFFFAOYSA-N	175.191	1.160	0	50	ADAA	in-vitro
Oc1ccnn1Cc1ccccc1	100023450	GEKKVJZEAPEPQE-UHFFFAOYSA-N	174.203	1.637	0	50	ADAA	
C#CC1(N(C)C)CCCC1	140944778	CUZCJXOXLNDDBB-UHFFFAOYSA-N	137.226	1.494	0	50	ADAA	
CN(C)CC1CCC(=O)CC1	147747441	CXDCQPPTWNFDAP-UHFFFAOYSA-N	155.241	1.307	0	50	ADAA	
C[C@@H]1C[C@@]2(C)C[C@@H](C(=O)O2)[C@@H]1C(=O)O	169617495	BTIKJPRUQUGBSU-IBNKKVAHSA-N	198.218	1.049	0	50	ADAA	
CC1=NO[C@@](O)(c2ccccc2)[C@@H]1C	206525219	CUSSOPOFXOWOJO-LDYMZIIASA-N	191.230	1.874	0	50	ADAA	
NCc1cc2cc(F)ccc2cn1	212653389	OGXADRKMBNNENK-UHFFFAOYSA-N	176.194	1.833	0	50	ADAA	
C[C@@H]1C(=O)Nc2nc(Cl)ncc21	238392905	RCLGDKWRHABMQT-VKHMYHEASA-N	183.598	1.186	0	50	ADAA	in-vitro
Oc1ccnc(C(F)(F)F)c1F	238728577	FLZXBRZANXCZLB-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
O=Cc1ccc(/C=C/C(=O)O)o1	306228370	FGUHOWUXUZYZKP-ONEGZZNKSA-N	166.132	1.190	0	50	ADAA	
CCO[C@H]1CC(=O)CC[C@H]1C	725361792	NRDBLAJODATGAW-APPZFPTMSA-N	156.225	1.781	0	50	ADAA	
C[C@@]12CCC[C@@](CN)(C1)OC2	1772715716	ZASBVVJAVLHMNY-BDAKNGLRSA-N	155.241	1.294	0	50	ADAA	
Cc1ccc(C(N)=O)cc1Cl	153307	UFBWOBPUOXILAT-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	
Cc1cccc(OCCC(=O)O)c1	203314	CMDDTCGPFWGGTB-UHFFFAOYSA-N	180.203	1.849	0	50	ADAA	in-vitro
CCc1ccccc1NCC(=O)O	389312	BEEISGQEGPVCKL-UHFFFAOYSA-N	179.219	1.746	0	50	ADAA	
OC[C@@H](O)CSc1ccccc1	396253	ANJROQCDRGDKMV-MRVPVSSYSA-N	184.260	1.132	0	50	ADAA	
CC[C@H](CO)NC(=O)c1ccccc1	406309	VBJINWBNLPUWPL-SNVBAGLBSA-N	193.246	1.187	0	50	ADAA	
NNc1cccc2cccnc12	406671	HJJRRHBSMQOZQH-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
Sc1nncn1-c1ccccc1	1041959	PUGUFBAPNSPHHY-UHFFFAOYSA-N	177.232	1.556	0	50	ADAA	in-vitro
C[C@@H](O)C(F)(F)C(F)F	1760797	UPMGUZUMWYWMKI-UWTATZPHSA-N	146.083	1.268	0	50	ADAA	in-vitro
CC(=O)COCc1ccccc1	2387253	YHMRKVGUSQWDGZ-UHFFFAOYSA-N	164.204	1.792	0	50	ADAA	in-vitro
COc1ccc([C@@H](N)C(=O)O)cc1C	3676839	MKDABEIUZAXUSQ-SECBINFHSA-N	195.218	1.088	0	50	ADAA	in-vitro
CCCCCCc1n[nH]c(N)n1	3723193	XGXOJXOGWHWNIS-UHFFFAOYSA-N	168.244	1.510	0	50	ADAA	
CC(C)(C)OC(=O)N1CCCC(=O)C1	4202422	RIFXIGDBUBXKEI-UHFFFAOYSA-N	199.250	1.586	0	50	ADAA	in-vitro
CN1CCOc2cc(C=O)ccc21	4272067	WJHBKMPLXRGBGM-UHFFFAOYSA-N	177.203	1.328	0	50	ADAA	in-vitro
O=C(O)c1noc2ccccc12	4293800	VPYXATIIMHQAPR-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
CC(C)(O)[C@@H](N)c1ccccc1	5962403	FAKPSIGKWYUNJZ-VIFPVBQESA-N	165.236	1.457	0	50	ADAA	in-vitro
NCc1cncc(Br)c1	12370809	OQUHYNMITHDQLD-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
Sc1nc(-c2ccncc2)n[nH]1	18125930	PBTAXYKMCKLQSM-UHFFFAOYSA-N	178.220	1.155	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CC[C@@H]2N	19810460	GPCQIJHZALEOMP-JTQLQIEISA-N	147.221	1.941	0	50	ADAA	in-vitro
FC(F)(F)c1ccn2ccnc2n1	21993219	QBJLQUXRRGKXTD-UHFFFAOYSA-N	187.124	1.748	0	50	ADAA	in-vitro
Cc1cc(Cl)n2nc(C)nc2n1	22126791	GLKHXXSXNAXYNL-UHFFFAOYSA-N	182.614	1.395	0	50	ADAA	in-vitro
Cn1ncc(C=O)c1C(F)(F)F	34599359	UPFJYPJGFYQTRE-UHFFFAOYSA-N	178.113	1.251	0	50	ADAA	in-vitro
Cc1[nH]c(C=O)c(C)c1CC(=O)O	66054945	WAFGISWUPUETKX-UHFFFAOYSA-N	181.191	1.071	0	50	ADAA	in-vitro
Cc1nnc(C2(C)CCNCC2)o1	66323463	ICBYIHLOZGSLLK-UHFFFAOYSA-N	181.239	1.019	0	50	ADAA	in-vitro
O[C@H]1CC[C@@H]1C1CC1	95831329	MWMNUFYGXSZDQB-RQJHMYQMSA-N	112.172	1.167	0	50	ADAA	in-vitro
N[C@@]1(OC=O)CCCCC1(F)F	148457739	YYIKJRCSVYAPIN-SSDOTTSWSA-N	179.166	1.024	0	50	ADAA	
O=C1C[C@@H](C(F)(F)F)CCN1	218264060	RFFLIOIYAGSNSJ-BYPYZUCNSA-N	167.130	1.075	0	50	ADAA	in-vitro
Cc1nc2cncc(C=O)c2n1C	238509032	JRXZKUPIPAZUEJ-UHFFFAOYSA-N	175.191	1.089	0	50	ADAA	
OCc1cccc(-c2cccnc2)n1	238696572	QNZCFYCUYHXRKQ-UHFFFAOYSA-N	186.214	1.636	0	50	ADAA	
Cc1cc(O)cc(C=O)c1F	258117563	ZQWFHECPOIBRDY-UHFFFAOYSA-N	154.140	1.652	0	50	ADAA	
NC(=O)NC[C@H]1CCCCC1(F)F	307011888	KHRHCUOVPXFXBX-ZCFIWIBFSA-N	192.209	1.480	0	50	ADAA	
C=CC(=O)N1CCC(F)CC1	689403487	AZYWPDQRSVYSJS-UHFFFAOYSA-N	157.188	1.133	0	50	ADAA	
NOCc1ccccc1F	168989	OUHKQMQWIDUZDW-UHFFFAOYSA-N	141.145	1.216	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccccc1	388060	DULCUDSUACXJJC-UHFFFAOYSA-N	164.204	1.792	0	50	ADAA	endogenous,in-man
COC(OC)c1ccc2c(c1)OCO2	391404	UNANDJIJRBQOOF-UHFFFAOYSA-N	196.202	1.707	0	50	ADAA	
CCO[C@@H]1CCCCO1	393849	BTHLKLUTMYTDFM-ZETCQYMHSA-N	130.187	1.550	0	50	ADAA	
CCCCC(=O)N(C)C	2168747	BNODIVYXTGTUPS-UHFFFAOYSA-N	129.203	1.265	0	50	ADAA	
Nc1cc(F)cnc1Br	2546107	QUZAKZBKMMUARE-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
CC(C)N[C@@H](CO)c1ccccc1	2567305	XFSCVCVPECOHBL-NSHDSACASA-N	179.263	1.718	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](C)O1	5225611	OXMIDRBAFOEOQT-WDSKDSINSA-N	100.161	1.574	0	50	ADAA	in-vitro
Cc1c[nH]c(C)n1	5425079	LLPKQRMDOFYSGZ-UHFFFAOYSA-N	96.133	1.027	0	50	ADAA	in-vitro
COc1ccc2c(c1)OCO2	5918404	ZOILPUKKYLZIMU-UHFFFAOYSA-N	152.149	1.424	0	50	ADAA	
CC(C)n1cccn1	8569598	ANMVTDVBEDVFRB-UHFFFAOYSA-N	110.160	1.464	0	50	ADAA	in-vitro
Cc1ccc(C(C(=O)O)C(=O)O)cc1	13537376	VVXVKSLTODWZAJ-UHFFFAOYSA-N	194.186	1.248	0	50	ADAA	
COC(=O)CN1CCc2ccccc21	14216823	ICQRRRPDJLDWMF-UHFFFAOYSA-N	191.230	1.222	0	50	ADAA	in-vitro
CC(C)CN1CCCC[C@H]1CCN	19089496	FQDBLXOMWPGHEF-NSHDSACASA-N	184.327	1.846	0	50	ADAA	in-vitro
O=C(O)/C=C\c1cccnc1	20232672	VUVORVXMOLQFMO-ARJAWSKDSA-N	149.149	1.179	0	50	ADAA	
COC(=O)c1ccc(OC)nc1F	34500389	YLLWDQYTWVZRJD-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	in-vitro
Oc1nnc(-c2ccccc2F)o1	38538359	GRLMQTZJXSLUBV-UHFFFAOYSA-N	180.138	1.581	0	50	ADAA	
C[C@H](N)c1ccn(C)c1	39073744	LOCUKVKZMLTDJC-LURJTMIESA-N	124.187	1.045	0	50	ADAA	
Cc1cnc2[nH]cc(C=O)c2c1	39961353	AWKPQZFWCIMWEH-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
Brc1cnn(C2CC2)c1	41367549	PCWRBBLXAOCSQC-UHFFFAOYSA-N	187.040	1.981	0	50	ADAA	
O=COCCC[C@@H]1CCCO1	45070168	ZEJHIJJTNMVZNF-MRVPVSSYSA-N	158.197	1.119	0	50	ADAA	
Cn1nnc2ccccc2c1=S	71773188	XJAGLUQTQGKCNK-UHFFFAOYSA-N	177.232	1.698	0	50	ADAA	
Brc1cnc2cc[nH]c2n1	72194109	JOCWQJGZBIFQLM-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
C[C@H](N)C[C@@H](C)C[C@H](C)C(=O)O	101042210	AJQBGZWGIBGLFK-FXQIFTODSA-N	173.256	1.471	0	50	ADAA	
Nc1cncc2c(F)cccc12	219353117	KYERDBIZPKAAGI-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
Cc1cccc(N(C)C)c1CN	234246599	YLRLJDOUCUUPRZ-UHFFFAOYSA-N	164.252	1.520	0	50	ADAA	
O=c1[nH]nc(-c2ccsc2)s1	236408376	WAHYUAOOWCZLBW-UHFFFAOYSA-N	184.245	1.560	0	50	ADAA	
NC12CCCC(N)(CC1)CC2	238610215	FFJAALHSZDOICJ-UHFFFAOYSA-N	154.257	1.139	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@@H]35	238856831	XGWUKTZSTPLHEO-IJNKSVJISA-N	160.216	1.333	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2C1(F)F	721162902	VDEMSZXZCKQRCF-GKHCUFPYSA-N	188.173	1.608	0	50	ADAA	
C=CC(=O)N1Cc2cccnc2C1	863970215	FQWRPMLMAMFIII-UHFFFAOYSA-N	174.203	1.110	0	50	ADAA	
CCC[C@H](N)[C@]1(O)CCS[C@H]1C	958527736	GAYRICAXEMTGSO-CIUDSAMLSA-N	189.324	1.370	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@@H]2CNCC[C@H]2C1	1772716186	WVMUWZVCIPXQEG-KXUCPTDWSA-N	197.278	1.487	0	50	ADAA	
COc1ccc(C2[N@]3CCC[N@@]23)cc1	1857524616	UIWIYOREYXUDTM-STQMWFEESA-N	190.246	1.630	0	50	ADAA	
Nc1cccc(N2CCCC2=O)c1	50246	ZQGGRBIDRBYUJS-UHFFFAOYSA-N	176.219	1.396	0	50	ADAA	in-vitro
CC1=N[C@@H](CO)[C@H](c2ccccc2)O1	119733	NTCJMVHDZUBYNA-QWRGUYRKSA-N	191.230	1.537	0	50	ADAA	
OCCc1ccsc1	391956	YYPNNBPPDFTQFX-UHFFFAOYSA-N	128.196	1.283	0	50	ADAA	in-vitro
CS(=O)(=O)Oc1ccccc1	1764631	WXVUCMFEGJUVTN-UHFFFAOYSA-N	172.205	1.025	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(F)c1	2243279	FPENCTDAQQQKNY-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	
COCCNC(=O)c1ccccc1F	2466047	BZZOTROKDRPLAP-UHFFFAOYSA-N	197.209	1.202	0	50	ADAA	
CCN(N)c1cccc(C)c1	2518358	KSNDNKBQRCZUFZ-UHFFFAOYSA-N	150.225	1.695	0	50	ADAA	in-vitro
O=C(O)[C@H]1CC12CCC2	2525592	VVSCGNLRDCLHAN-RXMQYKEDSA-N	126.155	1.261	0	50	ADAA	in-vitro
CNc1nc(SC)ncc1C=O	2527302	WGUCZWYLSKPURM-UHFFFAOYSA-N	183.236	1.053	0	50	ADAA	in-vitro
O=Cc1cc(Cl)ncc1F	2539941	SUXQRZZPWPDIIN-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
CC(=O)c1cc(C)cc(N)c1O	2569642	UFIFDZMJARCOCP-UHFFFAOYSA-N	165.192	1.485	0	50	ADAA	in-vitro
N#CN1c2ccccc2C=C[C@@H]1O	4578261	GXIXLQJBGXQENY-JTQLQIEISA-N	172.187	1.319	0	50	ADAA	in-vitro
CCOC(=O)CCCCCC(=O)O	4716421	NQYXFXWKKYGBNL-UHFFFAOYSA-N	188.223	1.585	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)[nH]c(C)cc1=O	8931823	DLHHQCQHFXZHRR-UHFFFAOYSA-N	195.218	1.168	0	50	ADAA	biogenic
COc1ccc(F)c(CN)c1Cl	12359286	AVAJULXALLCUQO-UHFFFAOYSA-N	189.617	1.946	0	50	ADAA	
NC1CCN(c2ccccn2)CC1	12359866	CZINLSYKXBADTA-UHFFFAOYSA-N	177.251	1.009	0	50	ADAA	
Cc1cc(F)ccc1O[C@H]1CCNC1	14632308	QBAFEGHJWKEUAH-JTQLQIEISA-N	195.237	1.875	0	50	ADAA	in-vitro
COc1cccc2c1CNCC2	14724200	VEYNNZSFJBDSPI-UHFFFAOYSA-N	163.220	1.341	0	50	ADAA	in-vitro
NC[C@H](c1ccccc1)[C@@H]1CCCN1	15020656	PIXCSVPXJQBNLH-NEPJUHHUSA-N	190.290	1.481	0	50	ADAA	
CC(C)N(C)C[C@H](C)C(=O)O	19092094	XKDVXLIOJSJJIJ-ZETCQYMHSA-N	159.229	1.047	0	50	ADAA	
O=C1CCN(CC2CC2)CC1	19476559	WEGGUCATBXAQDP-UHFFFAOYSA-N	153.225	1.061	0	50	ADAA	in-vitro
O=Cc1cn2cc(Cl)ccc2n1	19767914	QBBLRFRGPGOOIU-UHFFFAOYSA-N	180.594	1.800	0	50	ADAA	in-vitro
O=C(O)C1(c2ccccn2)CC1	20440670	DHOWKIWZOCQDDV-UHFFFAOYSA-N	163.176	1.198	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1CCC(=O)OC	35605633	LELFTYBWHOFPBS-SNVBAGLBSA-N	199.294	1.814	0	50	ADAA	
COc1ccc2c(C(=O)O)c[nH]c2n1	44712841	YIFJBHAQLNGXJP-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)c(F)cc1O	90685880	DDRJDFULMKUQRV-UHFFFAOYSA-N	190.557	1.883	0	50	ADAA	in-vitro
CCOC(=O)c1cc(O)cnc1C	91301716	KYSBCZUOAQWAKJ-UHFFFAOYSA-N	181.191	1.272	0	50	ADAA	
CC(=O)C(C(C)=O)c1ccccc1	100019852	YIWTXSVNRCWBAC-UHFFFAOYSA-N	176.215	1.948	0	50	ADAA	in-vitro
CO[C@@]12C[C@H]3C[C@@H](C1)C[C@](CO)(C3)C2	102234392	MMFYGJVTPUSYHQ-IWDIQUIJSA-N	196.290	1.964	0	50	ADAA	
COc1ccc(C)c(C(=O)O)n1	115731740	SNHJPJPXGPVKHM-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	
Nc1nc2ccc(O)c(F)c2o1	228902708	RZZVSLTUFZRUAR-UHFFFAOYSA-N	168.127	1.255	0	50	ADAA	
OCc1cc(O)cc(C(F)(F)F)c1	238723900	AAJMJSWOTMKIDJ-UHFFFAOYSA-N	192.136	1.903	0	50	ADAA	in-vitro
O=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	254736274	IQTLWVGPDBQIMN-IBCQBUCCSA-N	174.199	1.615	0	50	ADAA	
Cc1ccc(N[C@@H]2CO[C@H](C)C2)cn1	401911627	LRKWBVIVKVXYNO-KOLCDFICSA-N	192.262	1.979	0	50	ADAA	
N[C@H]1[C@@H]2c3ccc(F)cc3C[C@H]21	521398431	GXQQKUOFTSWVRE-OPRDCNLKSA-N	163.195	1.423	0	50	ADAA	
COc1ccc(F)cc1C=CC(=O)O	1857777531	WWZPWGXNJORULY-UHFFFAOYSA-N	196.177	1.932	0	50	ADAA	
COc1ccc(NC(N)=S)cc1	5473	SRYLJBWDZZMDSK-UHFFFAOYSA-N	182.248	1.351	0	50	ADAA	biogenic
COCC(=O)Nc1ccc(Cl)cc1	47224	KHEBQMGPNQUNDN-UHFFFAOYSA-N	199.637	1.925	0	50	ADAA	
COC1=CC(=O)OC12CCCCC2	49976	OZYSHFZNDKTNCV-UHFFFAOYSA-N	182.219	1.776	0	50	ADAA	
COC(=O)c1ccc([C@@H](C)O)cc1	160367	KAXLTAULVFFCNL-SSDOTTSWSA-N	180.203	1.527	0	50	ADAA	in-vitro
O=C(c1ccccn1)c1ccccn1	178039	QPOWUYJWCJRLEE-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	in-vitro
CC(=O)Nc1cccc2nonc12	291833	JJHRQXVBTBBRGJ-UHFFFAOYSA-N	177.163	1.181	0	50	ADAA	
CC[C@H](C)C(=O)OC	391207	OCWLYWIFNDCWRZ-YFKPBYRVSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
COC(=O)CCCC1(C)OCCO1	399611	VYOHYUOQDOIFLF-UHFFFAOYSA-N	188.223	1.093	0	50	ADAA	
Cc1ccc(C(=N)N)cc1Cl	1044762	JTQBLCCOULSWKX-UHFFFAOYSA-N	168.627	1.932	0	50	ADAA	
CCC(CC)CO	1648276	TZYRSLHNPKPEFV-UHFFFAOYSA-N	102.177	1.415	0	50	ADAA	
COc1ccc(C[C@@H](C)NO)cc1	1689363	FRVVGSSZWOOTGV-MRVPVSSYSA-N	181.235	1.605	0	50	ADAA	
N[C@@H](CCO)c1ccccc1	2243698	SEQXIQNPMQTBGN-VIFPVBQESA-N	151.209	1.069	0	50	ADAA	in-vitro
OCc1cccnc1N1CCCCC1	2548376	HGYMJKQSUHUNAO-UHFFFAOYSA-N	192.262	1.564	0	50	ADAA	
CCOC(=O)c1cc(N)cc(F)c1	2559545	WWQHGHVXYIMKGU-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	
COCCCN[C@H]1CC[C@H](C)C1	2897646	SVNNXHGXKCUURQ-UWVGGRQHSA-N	171.284	1.801	0	50	ADAA	
NCCCN1CCCc2ccccc21	3099925	BHHICRFDCVVASL-UHFFFAOYSA-N	190.290	1.788	0	50	ADAA	in-vitro
C[S@@](=O)c1ccccc1	3787942	JXTGICXCHWMCPM-VIFPVBQESA-N	140.207	1.424	0	50	ADAA	in-vitro
O[C@H]1CCCN(Cc2ccccn2)C1	4558906	AQUMROUGWVRZLQ-NSHDSACASA-N	192.262	1.038	0	50	ADAA	in-vitro
Nc1cccc(-n2ccnc2)c1	6101414	JVKJLZRWXBUBFN-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
C[C@@H](NO)c1ccccc1	6744250	RRJRFNUPXQLYHX-SSDOTTSWSA-N	137.182	1.726	0	50	ADAA	in-vitro
Nc1cccc(-c2nnco2)c1	12522338	BNGIMWCROMYOKW-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
O=C1CCCC[C@]1(O)c1cccnc1	12650826	JXCDTKJBXRBNQN-NSHDSACASA-N	191.230	1.412	0	50	ADAA	
N=C(N)Cc1ccccc1Cl	14808259	KCIXUTLAXXZBPY-UHFFFAOYSA-N	168.627	1.818	0	50	ADAA	in-vitro
c1ccc([C@H]2CCCNC2)nc1	19686498	ZCEKZDKAGHJNRD-VIFPVBQESA-N	162.236	1.549	0	50	ADAA	in-vitro
COc1cccc(N)c1C	21298515	OPXLVWLFDKRYRB-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](N2CCOCC2)C1	23550031	XYFQRZLHYHHVIQ-QWRGUYRKSA-N	183.295	1.897	0	50	ADAA	
CC[C@](CO)(NC)c1ccccc1	34413896	HRQGMPWJXQSTEH-LLVKDONJSA-N	179.263	1.504	0	50	ADAA	in-vitro
Cc1cccnc1N1CCOCC1	38537540	KUSLAWUUDVNSNN-UHFFFAOYSA-N	178.235	1.227	0	50	ADAA	in-vitro
C[S@](=O)c1cccc(F)c1	39088768	HRSJVGYVSTUTCX-SNVBAGLBSA-N	158.197	1.563	0	50	ADAA	
Clc1ccsn1	39237156	NDSJUDPCTYRQFX-UHFFFAOYSA-N	119.576	1.797	0	50	ADAA	
FC1(F)CC[C@@H]2CNC[C@@H]21	82162953	AXWZHQLOPCLIMR-RITPCOANSA-N	147.168	1.251	0	50	ADAA	
OCC[C@@H]1C[C@H]2CC[C@H]1C2	100940874	KCJSRRQHLVFCEM-XHNCKOQMSA-N	140.226	1.805	0	50	ADAA	in-vitro
O[C@]1(C(F)(F)F)CCCCNC1	107460264	XYBXXPQPAHGYLJ-ZCFIWIBFSA-N	183.173	1.053	0	50	ADAA	
CC1(C)C(=O)N[C@@H]1c1ccco1	196627133	DVSFTYIXEWUMDE-SSDOTTSWSA-N	165.192	1.477	0	50	ADAA	
Cc1noc(Br)n1	214906523	YLNKLCHIQZCUCV-UHFFFAOYSA-N	162.974	1.141	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)c1ccc(O)o1	261493819	JZMYTUHNZIVMLN-UHFFFAOYSA-N	184.191	1.941	0	50	ADAA	
COC(=O)c1cnc(F)cc1C	307299871	ZAXVCGWNLQTDRU-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	
Nc1cc(C2CC2)nn1C1CC1	307641662	IXHCXWZMLHZRLQ-UHFFFAOYSA-N	163.224	1.678	0	50	ADAA	
CCCC(=O)N1CC(C)(COC)C1	379383379	KUSXFFLMAHEFAG-UHFFFAOYSA-N	185.267	1.281	0	50	ADAA	
C[C@H]1CCC(=O)C[C@H]1n1cccn1	725358701	AUVHZIAIYBSVIR-WCBMZHEXSA-N	178.235	1.813	0	50	ADAA	
FC1(F)CNCc2ccccc2O1	1857783858	BDXCMRXDXBDHOM-UHFFFAOYSA-N	185.173	1.761	0	50	ADAA	
CC1(O)CCCC1	1602491	CAKWRXVKWGUISE-UHFFFAOYSA-N	100.161	1.311	0	50	ADAA	in-vitro
Nc1cccc2c1CCC2	1708013	RXTJLDXSGNEJIT-UHFFFAOYSA-N	133.194	1.758	0	50	ADAA	in-vitro
c1c[nH]c(Cc2ccc[nH]2)c1	2519489	PBTPREHATAFBEN-UHFFFAOYSA-N	146.193	1.934	0	50	ADAA	in-vitro
CC[C@@H](C)C(=O)OC(C)C	2575203	DIRDKDDFAMNBNY-SSDOTTSWSA-N	144.214	1.984	0	50	ADAA	endogenous,in-man
O=Cc1cccc2c1CCO2	2580841	MKWRRGVTYBMERJ-UHFFFAOYSA-N	148.161	1.434	0	50	ADAA	
Cc1csc([C@@H](C)N)n1	3709132	NSXQYSQZXMGRPJ-RXMQYKEDSA-N	142.227	1.471	0	50	ADAA	in-vitro
O=C(O)c1cc2ccccn2n1	4200688	AYGNAOBAPQNTIL-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
Nc1ccc2c(c1)ncn2CCCO	6681876	YTAHHOGABYQTFD-UHFFFAOYSA-N	191.234	1.001	0	50	ADAA	in-vitro
CC[C@@H](CO)NCc1ccco1	7519342	BCWSSYQZJXXNJK-QMMMGPOBSA-N	169.224	1.140	0	50	ADAA	in-vitro
N[C@@H](CO)c1cccc(Cl)c1	8698120	HLXHAXFWWGYXQW-QMMMGPOBSA-N	171.627	1.332	0	50	ADAA	in-vitro
Cc1cccc(CNS(C)(=O)=O)c1	10448191	WZOUVTHHJWQSGD-UHFFFAOYSA-N	199.275	1.044	0	50	ADAA	
Cc1nc(-c2ccc(N)cc2)no1	12370210	GXOWTIUKDYSZKJ-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CC(=O)CC(=O)N1[C@@H](C)CCC[C@H]1C	17744707	CTCYPVYXWWAIJW-DTORHVGOSA-N	197.278	1.755	0	50	ADAA	
CC[C@@H](C)C[C@H](N)CC(=O)O	44126997	GUEQOLSQPOTTME-RQJHMYQMSA-N	159.229	1.225	0	50	ADAA	
c1coc(-c2nc[nH]n2)c1	59479282	DRECSUVFISSLIO-UHFFFAOYSA-N	135.126	1.065	0	50	ADAA	
CN1CCC(C(F)(F)F)CC1	60247685	GENRMUUSRZVCQV-UHFFFAOYSA-N	167.174	1.891	0	50	ADAA	
NC(=O)C12CC3[C@H]4[C@@H](C[C@H](C1)[C@H]34)C2	100819771	LZLALMFTUUNRBN-ASINWMENSA-N	177.247	1.154	0	50	ADAA	
Cc1cc(O)c(F)cc1F	211794188	PIZJQSMUUZODED-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	
Cc1cc(F)c2c(c1)CCNC2	212220323	XJYDPQVIFXHLCH-UHFFFAOYSA-N	165.211	1.780	0	50	ADAA	
CC(C)[C@@]1(CO)CCCNC1	215164185	CHXUMKPVYHZWSN-VIFPVBQESA-N	157.257	1.005	0	50	ADAA	
CC(C)(C)O[C@H]1C[C@@H](O)C1	238855021	QEKMRRYREDRZMQ-KNVOCYPGSA-N	144.214	1.325	0	50	ADAA	
CCOC(=O)c1ccc(C=O)c(F)c1	261036814	CAIWTFXQTNXSOY-UHFFFAOYSA-N	196.177	1.815	0	50	ADAA	
CCC(=O)N1C[C@H]2CC[C@@H](C2)C1	660082223	WKDZDQMWFUFQFY-IUCAKERBSA-N	167.252	1.655	0	50	ADAA	
C=CC(=O)Nc1ccnn1CC1CC1	848979182	INFWQHAHEXRSLG-UHFFFAOYSA-N	191.234	1.418	0	50	ADAA	
Cc1cc(=O)oc2c(N)c(O)ccc12	90582	OBCTUTOUGBMEOK-UHFFFAOYSA-N	191.186	1.389	0	50	ADAA	biogenic
O=C(O)C(C(=O)O)c1ccsc1	154883	GCOOGCQWQFRJEK-UHFFFAOYSA-N	186.188	1.001	0	50	ADAA	
CCSc1cc(C)nc2ncnn12	183136	YGUALCZLCCISPX-UHFFFAOYSA-N	194.263	1.545	0	50	ADAA	
OCCc1cccs1	391955	VMJOFTHFJMLIKL-UHFFFAOYSA-N	128.196	1.283	0	50	ADAA	in-vitro
COC(=O)[C@@H]1Cc2ccccc2C1=O	401387	YBKCOFSJGXNOKP-SECBINFHSA-N	190.198	1.215	0	50	ADAA	in-vitro
CCc1c(C)[nH]c(C(=O)N(C)C)c1C	402218	MCNDHWWSFSXHMJ-UHFFFAOYSA-N	194.278	1.896	0	50	ADAA	
CCN(CC)C(=O)c1ccc(N)cc1	484776	RNVOPVJRSRXPSX-UHFFFAOYSA-N	192.262	1.751	0	50	ADAA	in-vitro
Cc1ccc(F)cc1C(=N)N	1443055	QQTHLHHSUAXNEA-UHFFFAOYSA-N	152.172	1.418	0	50	ADAA	in-vitro
COC(=O)c1nn(C)c2ccccc12	2513764	MTCWFNXKOCOIJV-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
CC(=O)O/C=C/C=C/OC(C)=O	2517009	XBRCQTOOSIDDOJ-GGWOSOGESA-N	170.164	1.140	0	50	ADAA	in-vitro
Sc1ccc(S)nn1	3130114	ICIMHRGIRRYUIW-UHFFFAOYSA-N	144.224	1.054	0	50	ADAA	
C[C@H](Oc1ccc(C=O)cc1)C(=O)O	4045206	OIQBPASRUVCUAN-ZETCQYMHSA-N	194.186	1.351	0	50	ADAA	biogenic,in-vitro
CCc1onc(C)c1C(=O)O	4502381	QEBFYEKSQILKOY-UHFFFAOYSA-N	155.153	1.244	0	50	ADAA	in-vitro
COc1ccc2c(c1)NCCO2	8699802	XLJYIYIBJUWRLF-UHFFFAOYSA-N	165.192	1.500	0	50	ADAA	in-vitro
COC(=O)c1ccc2oc(C)nc2c1	8729917	UFLDNRAXHGPDOD-UHFFFAOYSA-N	191.186	1.923	0	50	ADAA	in-vitro
Oc1c(F)c(F)nc(F)c1F	10157846	OYRHEJZOLQEJFB-UHFFFAOYSA-N	167.061	1.344	0	50	ADAA	in-vitro
Ic1ncco1	12958172	QIXCSHIEHGEJGB-UHFFFAOYSA-N	194.959	1.279	0	50	ADAA	in-vitro
COC(=O)C1(c2ccccc2)CC1	15014923	MVHLBUKYYVVZMF-UHFFFAOYSA-N	176.215	1.891	0	50	ADAA	in-vitro
Nc1nc(-c2ccccc2)n[nH]1	17285513	GHUDJFJZFUVPIQ-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	
Oc1ccc2[nH]cnc2c1	18543204	KRKSOBREFNTJJY-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CNCc1ccccc1-n1cccn1	19088285	VSVTZPRORRMPRT-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	
COc1ccc(CN(C)C(=N)N)cc1	19090457	NGCCBKPTVAYJBQ-UHFFFAOYSA-N	193.250	1.020	0	50	ADAA	in-vitro
CN(C)[C@H](CN)c1cccc(F)c1	19735773	JDBOOJQLAVTZQE-SNVBAGLBSA-N	182.242	1.387	0	50	ADAA	in-vitro
CN(C)Cc1ccc(CO)cc1	20216491	FZEXGKWMKMGXBI-UHFFFAOYSA-N	165.236	1.241	0	50	ADAA	
O=Cc1cccc(N2CCCCC2)n1	20230783	CFKVMXWXARUDQI-UHFFFAOYSA-N	190.246	1.884	0	50	ADAA	in-vitro
C[C@@H](O)c1ccccc1CO	25722911	XVKYPJPUAOOGBQ-SSDOTTSWSA-N	152.193	1.232	0	50	ADAA	in-vitro
Clc1cnc2cc[nH]c2n1	32915142	QWTQGZAUKADLTO-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=C1NCCc2cc(Cl)ccc21	42689732	RQKCSUSXBKSENU-UHFFFAOYSA-N	181.622	1.626	0	50	ADAA	in-vitro
CCOc1ccnc2[nH]ccc12	52514018	KRYAWEHDTJSEAG-UHFFFAOYSA-N	162.192	1.962	0	50	ADAA	
COC(=O)c1ccccc1CN(C)C	75852221	CSESFGWHSGKBDU-UHFFFAOYSA-N	193.246	1.535	0	50	ADAA	in-vitro
COc1ccn2cc(C(=O)O)nc2c1	84352481	MGQAEKZHTQUATF-UHFFFAOYSA-N	192.174	1.041	0	50	ADAA	in-vitro
CC1(C)CC2(CCNCC2)CO1	85344393	PKTOPEWHIUEXGV-UHFFFAOYSA-N	169.268	1.555	0	50	ADAA	
c1cnc(CCN2CCCCC2)cn1	96026999	YDTBUQBVKOLSGW-UHFFFAOYSA-N	191.278	1.505	0	50	ADAA	
O=C1[C@H]2CC3C[C@H]1CC(O)(C3)C2	100003506	TZBDEVBNMSLVKT-VHSUDJNHSA-N	166.220	1.127	0	50	ADAA	world
Cn1nc(C(F)(F)F)cc1O	100008117	UGVAQFVQIHNCJV-UHFFFAOYSA-N	166.102	1.145	0	50	ADAA	in-vitro
C=Cc1ccc(NS(C)(=O)=O)cc1	114400071	QNUQHPBJAMOBIU-UHFFFAOYSA-N	197.259	1.701	0	50	ADAA	
COC(=O)c1ccc(CN)c(C)c1	114977243	CYGJEWIECWOXNH-UHFFFAOYSA-N	179.219	1.240	0	50	ADAA	
Cn1c(=O)ccc2ccc(Cl)nc21	139241070	UVTVRFOUXPZFJL-UHFFFAOYSA-N	194.621	1.587	0	50	ADAA	in-vitro
Cc1c(F)ccc(N)c1C(=O)O	142206746	ISXJYNZLKZTCQE-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	
CCOB1O[C@@H](C)CC(C)(C)O1	170162469	JOHWACCNDCSHCO-ZETCQYMHSA-N	172.033	1.612	0	50	ADAA	
Nc1cc(CO)cc(C(F)(F)F)n1	238664891	QWYZTJHAXBPGTD-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
CC(C)(C)[C@@H](N)CCCC(=O)O	259112794	BNDBMPOAOAFGTQ-ZETCQYMHSA-N	173.256	1.615	0	50	ADAA	
Fc1ccnc2c1CCO2	498050787	AYMHANYEECMLSM-UHFFFAOYSA-N	139.129	1.156	0	50	ADAA	
C=CC(=O)NC1C[C@@H](C)O[C@H](C)C1	575534938	UUECKCOIEFJFPX-HTQZYQBOSA-N	183.251	1.245	0	50	ADAA	
CCC[C@@H](C)n1cnc(N)c1	685951126	LRFWXWNILYFOGH-SSDOTTSWSA-N	153.229	1.826	0	50	ADAA	
CN[C@H]1CCC(C)(C)[C@@H](C(=O)OC)C1	725362314	SZDBJOJEGFLANT-DTWKUNHWSA-N	199.294	1.574	0	50	ADAA	
C=CC(=O)N1CC[C@H](C2CCC2)C1	863970958	ZQZYXCCKCVXNOB-JTQLQIEISA-N	179.263	1.821	0	50	ADAA	
CSC1=N[C@H]2CCCC[C@@H]2N1	124923	FVJCNNOGUKBRLG-BQBZGAKWSA-N	170.281	1.620	0	50	ADAA	
CC(=O)c1ccc(O)cc1	330136	TXFPEBPIARQUIG-UHFFFAOYSA-N	136.150	1.595	0	50	ADAA	biogenic,in-vitro
CCOC(=O)c1cc(O)ccc1O	404022	GCUPAENRSCPHBM-UHFFFAOYSA-N	182.175	1.275	0	50	ADAA	in-vitro
Cn1cnc2cc(N)ccc21	577553	IWBGBYZGEQUDBT-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	
CC[C@@H](C(=O)O)c1ccc(N)cc1	1641465	WAPLXGPARWRGJO-SECBINFHSA-N	179.219	1.847	0	50	ADAA	in-vitro
CC1(C)CC(=O)[C@H]2O[C@]2(C)C1	1691585	ROTNQFPVXVZSRL-VXNVDRBHSA-N	154.209	1.533	0	50	ADAA	in-vitro
O=Cc1cc(Cl)cnc1F	2539930	OAGTZGCJLKCEEY-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
Nc1ccc(C(=O)O)c(F)c1F	2598960	NGORASPPURCGPF-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
Oc1ccc(Br)nc1	2599016	PTEFNEALEPSHLC-UHFFFAOYSA-N	173.997	1.550	0	50	ADAA	in-vitro
Cc1ccc(C(=O)N(C)C)cc1	4692661	ULKWBVNMJZUEBD-UHFFFAOYSA-N	163.220	1.697	0	50	ADAA	
C[C@H](O)CNCCc1ccccc1	10474603	UCXKJWYAKBQNFK-JTQLQIEISA-N	179.263	1.200	0	50	ADAA	
O=C1CS[C@@H]2CCCC[C@H]2O1	12343540	UBVZSANIIDEPCE-RNFRBKRXSA-N	172.249	1.588	0	50	ADAA	
CCNC1CCCC1	12403783	SRTHFWNTKVOSBA-UHFFFAOYSA-N	113.204	1.539	0	50	ADAA	in-vitro
O[C@@]1(c2ccccc2)CCCNC1	15443519	KJBQDFYSFZZSMZ-NSHDSACASA-N	177.247	1.258	0	50	ADAA	in-vitro
CC(C)(C)c1cc(O)cc(=O)o1	15782617	VJYOVPGKVUBPFS-UHFFFAOYSA-N	168.192	1.643	0	50	ADAA	
COC(=O)c1ccc(C(C)=O)cc1N	39083884	UHXUFAOTGWYTTA-UHFFFAOYSA-N	193.202	1.258	0	50	ADAA	in-vitro
COC(=O)c1cocc1C	39087276	PUWMYLHEKBBUNG-UHFFFAOYSA-N	140.138	1.375	0	50	ADAA	
Nc1cc(Cl)cc(CO)c1	40443186	JXTKFWIYCRWWJD-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
O=COCC/C=C/CCCOC=O	43761639	YDOGUKVBSGJNIN-OWOJBTEDSA-N	186.207	1.059	0	50	ADAA	
Nc1nccc2ccsc12	71482632	ZUSJOPVAEBYKDF-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	
O[C@H]1[C@H]2CC[C@H]2[C@H]2C[C@@H]12	71785328	FZONAWCJWIMFPG-UOLFYFMNSA-N	124.183	1.023	0	50	ADAA	
CN1CC=C(Br)CC1	79035082	AEVLYSTXKMCEGH-UHFFFAOYSA-N	176.057	1.601	0	50	ADAA	
O=C(O)C12C[C@@H]3CC1C[C@H](C3)C2	100021197	RXUUYFUQAGICCD-KEMUHUQJSA-N	166.220	1.897	0	50	ADAA	in-vitro
O=C1C[C@@H](CCC(F)(F)F)CN1	116824517	UWEUPMBQJMCUOW-RXMQYKEDSA-N	181.157	1.465	0	50	ADAA	
NCC(=O)C1CCC(F)(F)CC1	127164907	YDEZRKDMHXIHOG-UHFFFAOYSA-N	177.194	1.340	0	50	ADAA	
COCCN(C)c1cccc(CO)c1	170590925	KHLRUKLQWVAFGC-UHFFFAOYSA-N	195.262	1.262	0	50	ADAA	
CC(C)(O)c1ccc2c(c1)NCC2	212722256	XDFVBNYINACHHV-UHFFFAOYSA-N	177.247	1.882	0	50	ADAA	
Fc1cnc(N2CCC[C@@H](F)C2)nc1	334290490	LWYXGUIWESAQTM-SSDOTTSWSA-N	199.204	1.554	0	50	ADAA	
C=CC(=O)N1CCC[C@H](COC)CC1	863970962	ZWSYFIUQZYIXLQ-JTQLQIEISA-N	197.278	1.448	0	50	ADAA	
COC(=O)c1cccc2cc[nH]c12	40015	FTLOEULOTNVCGF-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	in-vitro
COc1ccccc1F	388676	JIXDOBAQOWOUPA-UHFFFAOYSA-N	126.130	1.834	0	50	ADAA	in-vitro
O=C1NCCCCC1(Cl)Cl	1683175	YBOFMSCOQHPFRN-UHFFFAOYSA-N	182.050	1.460	0	50	ADAA	in-vitro
COC(=O)c1ccc2nc(C)oc2c1	2157903	CIGMBXJEQUHKPR-UHFFFAOYSA-N	191.186	1.923	0	50	ADAA	in-vitro
Cc1c(Cl)cccc1NC(=O)CN	3399182	FPQHYOUXKZRHSA-UHFFFAOYSA-N	198.653	1.546	0	50	ADAA	in-vitro
CC(C)CC(=O)N(C)C	5497443	LVQDLURAEDSMES-UHFFFAOYSA-N	129.203	1.121	0	50	ADAA	in-vitro
OCc1cnc2ccccc2c1	12397634	FLGKQMOTLCGOQH-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
Cc1ccc([C@]2(O)CCNC2)cc1	13483665	VIJOQUBTZLXSIM-NSHDSACASA-N	177.247	1.176	0	50	ADAA	
NC1CCN(Cc2ccncc2)CC1	15635575	XFBCPLXWYFVCTB-UHFFFAOYSA-N	191.278	1.005	0	50	ADAA	in-vitro
Cc1ccccc1OC1CNC1	19091792	CUEMUHHZSLOMTD-UHFFFAOYSA-N	163.220	1.346	0	50	ADAA	
CCCOc1ccc(C=O)cc1CO	19094366	HLQBRHXEHNHRJT-UHFFFAOYSA-N	194.230	1.780	0	50	ADAA	in-vitro
c1cc2n(c1)CCN[C@@H]2c1ccncc1	22405212	MPRZWCUIBYQXCV-GFCCVEGCSA-N	199.257	1.576	0	50	ADAA	
O=C(O)c1cccn2nccc12	34617858	MTPOAZCBBRPRQQ-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@@H]1CN	37245879	YNCOJHDAHDQVOG-HTQZYQBOSA-N	127.231	1.771	0	50	ADAA	in-vitro
Cc1noc(N)c1Br	38949810	XCYKKCVEVOZFIL-UHFFFAOYSA-N	177.001	1.328	0	50	ADAA	in-vitro
COc1ccc(C)c(C=O)c1	39212362	ZCEYVMICIGLTMC-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
COc1ccccc1OC[C@H](C)O	43422551	CUJJTCXPBXHBTJ-QMMMGPOBSA-N	182.219	1.455	0	50	ADAA	in-vitro
Fc1ccc(C2CNC2)cc1	44135302	BGOBDSPEJCPSDK-UHFFFAOYSA-N	151.184	1.513	0	50	ADAA	in-vitro
COc1ncc(Cl)cc1CO	66054326	VZCJHBHRJBFNBL-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	in-vitro
O=Cc1c(Cl)ccnc1F	71256025	SKOHTQAJLZPNET-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
O=Cc1cc(F)ncc1F	71256077	HUMJWNNWHYZFCE-UHFFFAOYSA-N	143.092	1.172	0	50	ADAA	in-vitro
CCc1cc(S(C)(=O)=O)ccc1N	78373780	BELUNNGPPLTZKI-UHFFFAOYSA-N	199.275	1.235	0	50	ADAA	in-vitro
CCSC[C@H](NC)C1CC1	81826086	VMSKUNNVUGXIMQ-QMMMGPOBSA-N	159.298	1.738	0	50	ADAA	
COc1ccc([C@H](O)C(F)F)cc1	83141668	ISFCVJGNLBFSOB-QMMMGPOBSA-N	188.173	1.994	0	50	ADAA	
COC(=O)N1[C@]2(C)CC=CC[C@@]12C	101042693	IWKJIWHCTAWWLX-NXEZZACHSA-N	181.235	1.936	0	50	ADAA	
COC(OC)[C@@H]1C=C[C@@H](C)C(=O)C1	101051130	FOOQLCOVVJONLH-HTQZYQBOSA-N	184.235	1.387	0	50	ADAA	
Nc1cc(-c2ccccc2)cc(N)n1	114809852	YXRHGEAYYDCLBX-UHFFFAOYSA-N	185.230	1.913	0	50	ADAA	
CC(C)[C@@H](N)C1(O)CCCC1	115347680	SOKHQOKYYFUDAW-MRVPVSSYSA-N	157.257	1.275	0	50	ADAA	
CNC(=O)c1cccc2[nH]c(C)nc12	168053895	SOLNZSXOBGVYBG-UHFFFAOYSA-N	189.218	1.231	0	50	ADAA	
Fc1cncc(N2CC(F)(F)C2)c1	169725437	CSYKDULLBRSEKJ-UHFFFAOYSA-N	188.152	1.676	0	50	ADAA	
C=CC(=O)N1CC[C@H]2OCCC[C@H]2C1	888102275	SWDPYDHGIOAUJI-VHSXEESVSA-N	195.262	1.200	0	50	ADAA	
C=CC(=O)N[C@H]1CC[C@@H]1C1CC1	1616042413	WTTHURLOPPPQQU-BDAKNGLRSA-N	165.236	1.477	0	50	ADAA	
O=C1Cc2cc(F)cc(F)c2N1	154076	SHPZWXNWJLWGQK-UHFFFAOYSA-N	169.130	1.459	0	50	ADAA	in-vitro
OCc1ccc(C(F)(F)F)nc1	154408	CBSXUFWMVOAHTK-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
CCc1ccccc1NN	154746	JHPOWXCLWLEKBY-UHFFFAOYSA-N	136.198	1.535	0	50	ADAA	in-vitro
CCC(CC)[C@@H](N)CC(=O)O	170365	HOPWNSZDCHOHRY-ZETCQYMHSA-N	159.229	1.225	0	50	ADAA	in-vitro
O=Cc1n[nH]nc1-c1ccccc1	819604	LLGIAYKTCWJZHF-UHFFFAOYSA-N	173.175	1.284	0	50	ADAA	in-vitro
CC(C)Cc1cc(C(=O)O)no1	874630	CHMDISUDXFJSLN-UHFFFAOYSA-N	169.180	1.571	0	50	ADAA	in-vitro
Nc1cc(Cl)nnc1Cl	1688662	HODYDVHWWMTUEL-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	
CCC[n+]1ccc(C)cc1	2156580	CBCJWJVPFPANIA-UHFFFAOYSA-N	136.218	1.693	0	50	ADAA	
Cc1ccc(O)c(F)n1	2384075	XRIQUMOZVIWTBI-UHFFFAOYSA-N	127.118	1.235	0	50	ADAA	in-vitro
CNCc1ccc(-n2cccn2)cc1	2506002	SNGYKMODFWRKIL-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	
NCCc1c[nH]c2c(F)cccc12	2583775	QRAWNNQNLQPNIZ-UHFFFAOYSA-N	178.210	1.808	0	50	ADAA	in-vitro
CCc1cc(C(=O)O)ccc1N	2598961	MFTBLGQBZWFKHP-UHFFFAOYSA-N	165.192	1.529	0	50	ADAA	
COc1ccc2c(c1)SC[C@H](N)C2	2599309	WLXOSEFPIYSSLA-MRVPVSSYSA-N	195.287	1.671	0	50	ADAA	in-vitro
CC(=O)NCCOc1ccc(F)cc1	3163441	FASQISRBOWJEMC-UHFFFAOYSA-N	197.209	1.341	0	50	ADAA	
CCCC[C@H]1CCC(=O)O1	3860659	IPBFYZQJXZJBFQ-ZETCQYMHSA-N	142.198	1.882	0	50	ADAA	endogenous,in-man
Cn1cccc1/C=C/C(=O)O	4206320	XCNRMRKBMPBEBG-SNAWJCMRSA-N	151.165	1.123	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)[C@H](C(=O)O)C1	4787155	YWVFNWVZBAWOOY-FSDSQADBSA-N	186.207	1.208	0	50	ADAA	
C1C[C@@H]2CNC[C@@H]2C1	5134521	UZHVXJZEHGSWQV-KNVOCYPGSA-N	111.188	1.006	0	50	ADAA	in-vitro
CCn1nc(C)c(CCNC)c1C	8733272	NEXIZBOKORPSRK-UHFFFAOYSA-N	181.283	1.282	0	50	ADAA	in-vitro
Cc1cccc(-c2c[nH]nc2N)c1	12404921	VAKJBMPZWKCBAW-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
Cc1cccc2c1NC(=O)C2	12462981	UAIKQUZQXSTAKX-UHFFFAOYSA-N	147.177	1.490	0	50	ADAA	in-vitro
Cc1cc(Cl)c2[nH]ncc2n1	14951212	GTYZRPHAMFVUEE-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
CC(C)CN1CCC[C@@H](CO)C1	15635486	YHWDFDPQFYHWRK-SNVBAGLBSA-N	171.284	1.347	0	50	ADAA	in-vitro
CC(C)Cc1nnc(N)s1	18202651	GOGZJIYMDRZJII-UHFFFAOYSA-N	157.242	1.319	0	50	ADAA	in-vitro
CCCN1CCC(CC(=O)O)CC1	19089702	QJNJHSMOWSYJLH-UHFFFAOYSA-N	185.267	1.583	0	50	ADAA	in-vitro
CC1(C)CCNC1	19090928	XBQNZPDIRJPFAI-UHFFFAOYSA-N	99.177	1.006	0	50	ADAA	in-vitro
C[C@@H](c1ccccc1)N1CCNCC1	19735209	PYBNQKSXWAIBKN-NSHDSACASA-N	190.290	1.653	0	50	ADAA	in-vitro
COC(=O)COc1cccc(C)c1C	20297745	SUYIARYAFWZKFU-UHFFFAOYSA-N	194.230	1.855	0	50	ADAA	
O[C@H]1CCCC[C@@H]1N1CCCC1	21998098	QPIDLIAAUJBCSD-UWVGGRQHSA-N	169.268	1.386	0	50	ADAA	in-vitro
O=C1CCCc2ccc(O)cc21	24627693	LGFSAJZSDNYVCW-UHFFFAOYSA-N	162.188	1.911	0	50	ADAA	in-vitro
Cc1nc2c(s1)CNC2	38540392	DQNDJDKFUJDVQW-UHFFFAOYSA-N	140.211	1.055	0	50	ADAA	in-vitro
COC(=O)N1C=CC=C[C@H]2C[C@H]21	45070065	YDIQNQNPKCPAJN-JGVFFNPUSA-N	165.192	1.527	0	50	ADAA	
C[C@@H]1NCCS[C@@H]1C	68575861	OSKSVESWLSCULX-NTSWFWBYSA-N	131.244	1.100	0	50	ADAA	in-vitro
CCOc1ccc(F)cn1	74934329	RMLKQVFQPMQDIH-UHFFFAOYSA-N	141.145	1.619	0	50	ADAA	in-vitro
Cc1ccc2nonc2c1N	168116357	ALWPIJKMJRLOCC-UHFFFAOYSA-N	149.153	1.113	0	50	ADAA	
CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	205264882	QURAXMRQNAFYID-CIUDSAMLSA-N	153.225	1.311	0	50	ADAA	
CC(=O)N1CN[C@H](c2ccccc2)C1	215765694	HWYDNZSBNKTDGH-NSHDSACASA-N	190.246	1.137	0	50	ADAA	
CC1(C)CNCC1(F)F	257818217	CVALBVCBFVGOKC-UHFFFAOYSA-N	135.157	1.251	0	50	ADAA	
Cc1nc(C2C[C@@H]3CC[C@H](C2)N3)no1	307068955	YICCMCTWVGUBHO-CBLAIPOGSA-N	193.250	1.376	0	50	ADAA	in-vitro
FC(F)[C@H]1CNCC12CC2	675050685	HVMUNYATNLIADN-RXMQYKEDSA-N	147.168	1.251	0	50	ADAA	
Cc1sc(C)c2c1CNC2=O	1536221889	QTWOYTUKSMTRCK-UHFFFAOYSA-N	167.233	1.608	0	50	ADAA	
Oc1n[nH]c2c1C1CCC2CC1	1775955655	OSYPYYSHNJHRSI-UHFFFAOYSA-N	164.208	1.870	0	50	ADAA	
Cc1n(C)c2ccccc2[n+]1C	160388	ZZWIVZMYSVNULV-UHFFFAOYSA-N	161.228	1.311	0	50	ADAA	
CCC[C@@H](C)N	1693430	IGEIPFLJVCPEKU-RXMQYKEDSA-N	87.166	1.134	0	50	ADAA	in-vitro
CCOC(=O)[C@H](CC)C(C)=O	2046105	OKANYBNORCUPKZ-SSDOTTSWSA-N	158.197	1.165	0	50	ADAA	in-vitro
Cc1cn(Cc2ccccc2)nc1O	2145827	FLTDBSDFIDXAFO-UHFFFAOYSA-N	188.230	1.945	0	50	ADAA	
COC(=O)c1ccc(N)cc1Cl	2513307	DSHBGNPOIBSIOQ-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	
COc1c(F)ccc(C=O)c1F	2527853	CEEXKEWRNDNTKK-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	
C[C@@H]1NCC[C@@]2(O)CCCC[C@@H]12	3866179	LVDLOGDWSPRQQJ-GUBZILKMSA-N	169.268	1.290	0	50	ADAA	
O=Cc1occc1Br	4208980	KSAVZSUPQGDMRC-UHFFFAOYSA-N	174.981	1.855	0	50	ADAA	in-vitro
C=CSCCN(C)C	4576848	CBRXCJKZQIQWEG-UHFFFAOYSA-N	131.244	1.425	0	50	ADAA	
O=C(O)c1cccc2[nH]cnc12	6732190	VVQNAFBGAWCMLU-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CC(=O)Cc1cc(C)ccn1	12397647	NISIAOZUKDDYST-UHFFFAOYSA-N	149.193	1.522	0	50	ADAA	in-vitro
Nc1ccnc2cccnc12	16698239	KFAJXZVDBVRZRC-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
O=C1Nc2ccccc2C1(F)F	33834791	AORVPBLZSJVLCI-UHFFFAOYSA-N	169.130	1.731	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1N	34419577	IXWVKDLWPHIKHS-UHFFFAOYSA-N	151.165	1.090	0	50	ADAA	
Brc1cc2cn[nH]c2cn1	35270075	AVTKMQORQDZRPF-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
C[C@H]1COc2ccccc2[C@@H]1O	36489676	PKGYKTZZIIPJSD-OIBJUYFYSA-N	164.204	1.749	0	50	ADAA	in-vitro
COc1ccc(F)cc1CCN	39952846	LGRPLCAEJHVACV-UHFFFAOYSA-N	169.199	1.336	0	50	ADAA	
c1nc(C2CCC2)n[nH]1	40457281	GUXDCSDPNPVZOS-UHFFFAOYSA-N	123.159	1.072	0	50	ADAA	in-vitro
Nc1ncc(C(F)(F)F)cc1C=O	66054311	NIQLESVRCYJLFZ-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
Clc1ncc2c(n1)CCC2	84226954	YRPKTWHLIYZWGY-UHFFFAOYSA-N	154.600	1.619	0	50	ADAA	
C[C@@H](N)c1ncc(F)cc1Cl	91692939	SDUHKTNKBOJHSU-SCSAIBSYSA-N	174.606	1.894	0	50	ADAA	
CC(C)c1nc(Cl)nn1C	96032087	QVQDWEVPPDYXDA-UHFFFAOYSA-N	159.620	1.592	0	50	ADAA	in-vitro
O=C1N[C@H]2C=C[C@H]3C=C[C@H]1[C@H]2C=C3	104278815	CNKFNLUAIMJVQJ-IMSYWVGJSA-N	173.215	1.029	0	50	ADAA	
Cc1cc(O)cc2c1NC(=O)CC2	113803593	KNEMDRZCNPEHJN-UHFFFAOYSA-N	177.203	1.585	0	50	ADAA	
CN(C)c1cc(Cl)nnc1Cl	127218085	GDOZNCSOXDGQKK-UHFFFAOYSA-N	192.049	1.849	0	50	ADAA	
O=C(O)c1c(O)ccc(Cl)c1F	213495667	QLNGIELARGXEBL-UHFFFAOYSA-N	190.557	1.883	0	50	ADAA	
COc1cc(Cl)ccc1NC=O	221400662	BUTRGISQUJLVCG-UHFFFAOYSA-N	185.610	1.917	0	50	ADAA	
COC(=O)Cc1occ(C)c1C(=O)O	225809592	BDLGUWGWGIYLSO-UHFFFAOYSA-N	198.174	1.002	0	50	ADAA	in-vitro
CCN1C[C@H](C2CC2)O[C@H](C)C1	307052249	JQUYSZFMHSYLJQ-PSASIEDQSA-N	169.268	1.506	0	50	ADAA	
CN(C)c1cc(Cl)c(C=O)cn1	694946477	LSELVQPSZZCSNQ-UHFFFAOYSA-N	184.626	1.614	0	50	ADAA	
CC(=O)Nc1ccc(OC(C)=O)cc1	1270	UJAOSPFULOFZRR-UHFFFAOYSA-N	193.202	1.570	0	50	ADAA	biogenic,world
CC(=O)c1ccc(S(C)(=O)=O)cc1	153497	KAVZYDHKJNABPC-UHFFFAOYSA-N	198.243	1.293	0	50	ADAA	in-vitro
Cc1csc(C(=O)O)c1	160004	YCIVJGQMXZZPAB-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
S=c1cccc[nH]1	403023	WHMDPDGBKYUEMW-UHFFFAOYSA-N	111.169	1.744	0	50	ADAA	in-vivo
CC1(C)[C@H]2CC(=O)[C@@](C)(O)[C@@H]1C2	1081168	VZRRCQOUNSHSGB-XSSZXYGBSA-N	168.236	1.373	0	50	ADAA	in-vitro
Cc1cc[n+](C)cc1C	1683597	UQNCZIGEZJWPBO-UHFFFAOYSA-N	122.191	1.128	0	50	ADAA	
O=Cc1ccc2[nH]ccc2c1	2389301	ADZUEEUKBYCSEY-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	biogenic,in-vitro
COc1ccc(C(=O)O)c(F)c1F	2586026	OBSJPUVORWCLNA-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
CCC(=O)NC=C(Cl)Cl	3129828	VIFZXNSINBITNE-UHFFFAOYSA-N	168.023	1.789	0	50	ADAA	in-vitro
CCC[C@H]1NCCCS1	3640486	KIUKNTRFKHZXRI-ZETCQYMHSA-N	145.271	1.839	0	50	ADAA	
Oc1ccccc1-c1nnc(S)o1	4673267	HMIBKGQKYCFESO-UHFFFAOYSA-N	194.215	1.731	0	50	ADAA	
O=C(O)/C=C/C(=O)N1CCCCCC1	5480347	VLDDDKJJUYIUCP-AATRIKPKSA-N	197.234	1.030	0	50	ADAA	
CCCCNCc1cccnc1	6868985	VWXAXLILGBPMJP-UHFFFAOYSA-N	164.252	1.971	0	50	ADAA	in-vitro
CC(C)Nc1cc(Cl)nc(N)n1	8235658	UCOIYRGMDBGBOU-UHFFFAOYSA-N	186.646	1.533	0	50	ADAA	in-vitro
NCC1CCSCC1	12370687	AWCWSADJWHZJOL-UHFFFAOYSA-N	131.244	1.088	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1ncccc1C	12397643	MCBVILIYABTIRH-VIFPVBQESA-N	164.252	1.540	0	50	ADAA	in-vitro
O=Cc1cccc(O)c1Cl	12956540	SEEAPLJEIJXFFU-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
CC[C@@]1(C)C[C@@H](C(N)=S)CCO1	13687922	NHIYLBXZECILLA-CBAPKCEASA-N	187.308	1.868	0	50	ADAA	
O=C(O)c1ccccc1-c1ncn[nH]1	19088022	FLMBEEBBZPJTCX-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	in-vitro
CC(C)C[C@H]1CNC(=O)C1	19091891	GUGXRXLTTHFKHC-SSDOTTSWSA-N	141.214	1.169	0	50	ADAA	in-vitro
CC[C@@H](NN)C(C)(C)C	21985693	YDRNHDZVLTYOGI-ZCFIWIBFSA-N	130.235	1.274	0	50	ADAA	
N=C(N)c1ccc(Cl)nc1	26897978	HTSIEJMKEVXFNI-UHFFFAOYSA-N	155.588	1.019	0	50	ADAA	in-vitro
Cc1cc(N)cc(O)c1	33606659	NCUABBHFJSFKOJ-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
COc1ccc2[nH]c(CO)cc2c1	34925341	RYLKQWQEKIQUMQ-UHFFFAOYSA-N	177.203	1.669	0	50	ADAA	in-vitro
CC(=O)OCc1ccncc1Cl	39253251	PHBGYGYRMUGBGE-UHFFFAOYSA-N	185.610	1.798	0	50	ADAA	
Cc1c(N)ccnc1Cl	39258449	OPIGCGMFJRAVJS-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
COCCOc1ccc(F)cn1	74934333	DFSYOWPLGXRNLV-UHFFFAOYSA-N	171.171	1.246	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1COC2	82850803	QPJIFIXNXUICBK-UHFFFAOYSA-N	164.160	1.415	0	50	ADAA	
COC(=O)C[C@@]1(N)CCC[C@H](C)C1	86851379	QGOFLRZQMXYIEA-WCBMZHEXSA-N	185.267	1.457	0	50	ADAA	
COC(=O)c1ccnc(C(F)F)c1	91252443	FDVNQZVPNUJODO-UHFFFAOYSA-N	187.145	1.806	0	50	ADAA	in-vitro
CNc1c(N)cccc1C(=O)O	113533640	NZEMZRWEMOHJGX-UHFFFAOYSA-N	166.180	1.009	0	50	ADAA	
FC(F)C[C@@H]1CCNC1	158272606	FEKPQSLPXNUZCV-YFKPBYRVSA-N	135.157	1.251	0	50	ADAA	
C[Si](C)(C)[C@H]1CCNC1=O	195991371	GCAPFOGCIHDXQL-LURJTMIESA-N	157.289	1.215	0	50	ADAA	
CC(C)OC1CCC(CO)CC1	226433448	HUYCSYOFRBVDGT-UHFFFAOYSA-N	172.268	1.963	0	50	ADAA	
CC[C@H](C)[C@](C)(N)CC(=O)OC	307971085	XTTPHCVMVZPBPS-IONNQARKSA-N	173.256	1.313	0	50	ADAA	
CC(C)(C)OC(=O)[C@@]1(C)CCN1	1535646081	UDCIUIYQQXJMCW-SECBINFHSA-N	171.240	1.080	0	50	ADAA	
C1=CCC2(CC2)CNC1	1772717506	IHQJTNNDBXATHR-UHFFFAOYSA-N	123.199	1.316	0	50	ADAA	
CC(=O)[C@@H](N)c1ccccc1	165130	FSTYOUCNSTZVDF-SECBINFHSA-N	149.193	1.275	0	50	ADAA	
CCOC(=O)c1c(C)noc1C(C)=O	166487	MPDKUFZYJWTWJE-UHFFFAOYSA-N	197.190	1.362	0	50	ADAA	in-vitro
CCS(=O)(=O)c1ccc(C)cc1	555822	XBZQMVYXYKDYPA-UHFFFAOYSA-N	184.260	1.789	0	50	ADAA	
COCCOc1ccccc1	1696687	IFQVEYUAIINTRX-UHFFFAOYSA-N	152.193	1.712	0	50	ADAA	in-vitro
CCCN[C@H](C)CC	2522808	QYNZYUUXSVZDJO-SSDOTTSWSA-N	115.220	1.785	0	50	ADAA	in-vitro
CCCOc1cccnc1C(=O)O	2556895	XJFABQUUYAJFFJ-UHFFFAOYSA-N	181.191	1.569	0	50	ADAA	in-vitro
OCc1cccc(OC(F)F)c1	2560130	BBDUCPSYPRGPGO-UHFFFAOYSA-N	174.146	1.780	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]ccc1C	4228204	FGILMAYWLMWCQA-UHFFFAOYSA-N	153.181	1.500	0	50	ADAA	in-vitro
O[C@H]1CCCC[C@H]1N1CCCCC1	5133807	UXCABTUQGBBPPF-MNOVXSKESA-N	183.295	1.776	0	50	ADAA	in-vitro
CCC1=NCCCS1	5523291	VOXJJNWLJIQOIG-UHFFFAOYSA-N	129.228	1.932	0	50	ADAA	
O=C(O)c1cccc2c1CCCN2	9322538	KEBVOFVJYCXIBZ-UHFFFAOYSA-N	177.203	1.743	0	50	ADAA	in-vitro
CCOc1cccc(CNC(C)=O)c1	20105753	IUVLCEAHGFKNGD-UHFFFAOYSA-N	193.246	1.721	0	50	ADAA	
C[C@@H]1NCCCS1	33876534	KZWRWFXEEGOSCH-RXMQYKEDSA-N	117.217	1.059	0	50	ADAA	
CCOC(=O)c1ccc(C)cn1	39189707	QURWMBHAPRCRJZ-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
Oc1cccc(-c2nnc(O)o2)c1	70030768	YGZLWIAYXICTBQ-UHFFFAOYSA-N	178.147	1.148	0	50	ADAA	
NCC1(c2ccc(F)cc2)COC1	76605049	PLWVPFVKHPWWMH-UHFFFAOYSA-N	181.210	1.052	0	50	ADAA	
Cn1ccc(-c2ccc(C=O)o2)n1	86781632	HKJCYHFCNYBJFM-UHFFFAOYSA-N	176.175	1.493	0	50	ADAA	
O=C(O)[C@H](F)CC1CCCC1	88157609	SRTRWKBSNUQMLB-SSDOTTSWSA-N	160.188	1.989	0	50	ADAA	
OC1=CCCCO1	116404069	ZJYLQIFRISXJFL-UHFFFAOYSA-N	100.117	1.196	0	50	ADAA	
CCc1cc2c(c(C(=O)O)c1)OCC2	140904279	CBEHCCOHAWHFCL-UHFFFAOYSA-N	192.214	1.882	0	50	ADAA	
Cc1cc(C(=O)O)n(CC(F)F)n1	201438619	ARRNSBAFVNFHST-UHFFFAOYSA-N	190.149	1.155	0	50	ADAA	
CC1(C)Cc2cccc(N)c2NC1=O	203821538	SOVWSLRCVABBAD-UHFFFAOYSA-N	190.246	1.790	0	50	ADAA	
COC1=N[C@@H]2CCC[C@@H]3[C@H]1[C@H]32	247882979	QRHVHDDACUNZEA-OSMVPFSASA-N	151.209	1.460	0	50	ADAA	
CC1(C)C(=O)NCc2cccc(N)c21	255187250	CGZOGSJSUCFBHA-UHFFFAOYSA-N	190.246	1.176	0	50	ADAA	
O=C(NC1C[C@@H]2C[C@H]2C1)N1CC(F)C1	335138944	OSYLNPTUBNRBKB-BQBZGAKWSA-N	198.241	1.148	0	50	ADAA	
OC[C@@H]1CC2(CCCC2)CO1	536959094	XDXPWCOLRNYNOS-QMMMGPOBSA-N	156.225	1.328	0	50	ADAA	
Cc1cc2c(N)cccc2nn1	86483	HOJQDQQMHMVETF-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1ccc(F)cc1	140709	CPGFMWPQXUXQRX-MRVPVSSYSA-N	183.182	1.300	0	50	ADAA	in-vitro
OCc1nc2ccccc2[nH]1	158650	IAJLTMBBAVVMQO-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
OC1CCN(C[C@H]2CC=CCC2)CC1	183293	FCATXVVVXBWKJF-NSHDSACASA-N	195.306	1.799	0	50	ADAA	
Nc1n[nH]c2c(F)cccc12	332237	GQKRISMLLXVZKY-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
COc1ccccc1C(=O)O	388432	ILUJQPXNXACGAN-UHFFFAOYSA-N	152.149	1.393	0	50	ADAA	endogenous,in-man
COc1ccc(C(=O)O)cc1O	402986	LBKFGYZQBSGRHY-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	biogenic,in-man
O=C1CCCCC(=O)C1	403358	DBOVMTXPZWVYAQ-UHFFFAOYSA-N	126.155	1.089	0	50	ADAA	biogenic
Cc1cc(C(=O)NCC(C)C)no1	426260	NMKLZIWEEVNMOM-UHFFFAOYSA-N	182.223	1.369	0	50	ADAA	
Fc1ccc2c(c1)NCC2	1592590	PBLNKUULIMDAIC-UHFFFAOYSA-N	137.157	1.794	0	50	ADAA	in-vitro
COC(=O)CC(C)(C)CC(=O)OC	1654084	NPEAPWIQJBAJIO-UHFFFAOYSA-N	188.223	1.139	0	50	ADAA	
NCCCCCN1CCCC1	2557093	WGARYFRHBPNMCZ-UHFFFAOYSA-N	156.273	1.211	0	50	ADAA	in-vitro
Fc1ccc(Br)nc1	2559898	UODINHBLNPPDPD-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C(C)=CC(=O)O[C@H]1C	4612822	BTBXQESVZJMYGU-CBAPKCEASA-N	198.218	1.057	0	50	ADAA	
O=C1C[C@H]2C=CC[C@H]12	5046474	LNLLHUHPGPKRBM-RITPCOANSA-N	108.140	1.152	0	50	ADAA	in-vitro
Nn1c(C2CCCCC2)n[nH]c1=S	6015943	SAIDSKQFVRWPOQ-UHFFFAOYSA-N	198.295	1.702	0	50	ADAA	in-vitro
NCCCn1cnc2ccccc21	6197502	ZPIGBNBDPBKNCO-UHFFFAOYSA-N	175.235	1.385	0	50	ADAA	in-vitro
Sc1ccc(Cl)nn1	8616233	ABQHEWLZYZQXHY-UHFFFAOYSA-N	146.602	1.419	0	50	ADAA	in-vitro
OC[C@H]1CCN(C2CCCCC2)C1	11892507	UQWOCKWHWBXITR-JTQLQIEISA-N	183.295	1.633	0	50	ADAA	in-vitro
O=C(O)c1ccc2[nH]ccc2n1	14401206	QWJIWJWEGVAMEB-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1cccc(F)c1C=O	16159974	BGQBJWPZBBMKEI-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
Nc1ccc(F)c(F)c1CCO	21985425	BRPOPHUWIWJPIY-UHFFFAOYSA-N	173.162	1.082	0	50	ADAA	
COc1ccccc1[C@H]1CNC(=O)C1	22005514	ZJWRMPWIYONZSB-MRVPVSSYSA-N	191.230	1.299	0	50	ADAA	in-vitro
CCOC(=O)c1nnsc1Cl	22130229	HAVYOWGRDJFONW-UHFFFAOYSA-N	192.627	1.368	0	50	ADAA	in-vitro
Cn1ccc2cccnc21	26058806	ZVOCBNCKNQJAFL-UHFFFAOYSA-N	132.166	1.573	0	50	ADAA	in-vitro
Cc1cnc(N)c(Cl)c1	26466278	COTHZSSUQJRBQH-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
C[C@@]12C[C@@H]1CCCC2=O	32213434	ZSCULIADDRFIKK-POYBYMJQSA-N	124.183	1.766	0	50	ADAA	in-vitro
CC[C@H]1Oc2ccc(O)cc2NC1=O	36259738	ZKURRPDCEGEFDT-MRVPVSSYSA-N	193.202	1.502	0	50	ADAA	
CCOc1cc(N)cc(C(=O)OC)c1	39082872	UBCBLDVGUKBPKU-UHFFFAOYSA-N	195.218	1.454	0	50	ADAA	
Cc1cc(Cl)cc(N)n1	40448287	IKKMKJOVXQEEHS-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
C/C(=C/CC[C@H](C)CCO)CO	43762784	FZBXHGXRUNRMTQ-QFQXNISHSA-N	172.268	1.724	0	50	ADAA	
C[C@@]1(CO)CCCCC1=O	45070444	DZDMVKOFZZKCSM-QMMMGPOBSA-N	142.198	1.128	0	50	ADAA	
CN[C@H](C)[C@@H](O)c1ccc(C)cc1	71497921	DUESQFQLBNOCIT-MWLCHTKSSA-N	179.263	1.636	0	50	ADAA	in-vitro
CCOC(=O)N1Cc2cccnc2C1	71791116	PCBKEVNPKSZQFU-UHFFFAOYSA-N	192.218	1.554	0	50	ADAA	
CC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1C2	102908069	JKCMHTNELDNMNY-YUMQZZPRSA-N	197.234	1.866	0	50	ADAA	in-vitro
NC1=NC(=O)c2cc(Cl)ccc21	136955503	KLICXIFDRLZSGO-UHFFFAOYSA-N	180.594	1.199	0	50	ADAA	
C[C@@H](CN)C(C)(F)F	211616652	XTUXSABSTTYHNJ-BYPYZUCNSA-N	123.146	1.236	0	50	ADAA	
CC(=O)c1cc(F)ncc1F	212015485	KGSNALFRDQIXHF-UHFFFAOYSA-N	157.119	1.562	0	50	ADAA	
Cc1noc2cc(CO)ccc12	212148027	GTFITXKUYKYRBL-UHFFFAOYSA-N	163.176	1.629	0	50	ADAA	
COc1cc(Cl)nc2ccnn12	238341530	KUANWWBSORSIJV-UHFFFAOYSA-N	183.598	1.391	0	50	ADAA	
N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2	238855499	SECNRCAOCKDXOF-IWSPIJDZSA-N	167.252	1.293	0	50	ADAA	in-vitro
Cc1cc(CO)c(F)cn1	306944062	XAOPKDZVHSVCQA-UHFFFAOYSA-N	141.145	1.021	0	50	ADAA	
COC(=O)[C@H]1CC[C@H](C(C)=O)CC1	307515846	FVKWOWXKTBIIJU-KYZUINATSA-N	184.235	1.555	0	50	ADAA	
CCC(=O)N1CC(CC(F)F)C1	335489476	PPLBUAZNRBGXFN-UHFFFAOYSA-N	177.194	1.510	0	50	ADAA	
NC[C@@H]1C[C@@H]2CC[C@@H]2C1	1857780891	YMMAPBFOUWCDBY-RNLVFQAGSA-N	125.215	1.381	0	50	ADAA	
CC(=O)Nc1cccc(CN)c1	153951	JLFWORHZSACMOG-UHFFFAOYSA-N	164.208	1.104	0	50	ADAA	in-vitro
O=C(O)c1ccc(O)cc1	332752	FJKROLUGYXJWQN-UHFFFAOYSA-N	138.122	1.090	0	50	ADAA	endogenous,world
C=CN1C(=O)c2ccccc2C1=O	389688	IGDLZDCWMRPMGL-UHFFFAOYSA-N	173.171	1.426	0	50	ADAA	
Cc1ccc(CN(C)C)o1	403435	IYULRWBZWXMBGW-UHFFFAOYSA-N	139.198	1.650	0	50	ADAA	in-vitro
COc1cccc(C[C@@H](C)N)c1	1604329	VEJWNIYARKAHFI-MRVPVSSYSA-N	165.236	1.585	0	50	ADAA	in-vivo
CCO[C@H](C)CC	2035950	VSCUCHUDCLERMY-ZCFIWIBFSA-N	102.177	1.821	0	50	ADAA	endogenous,in-man
C[C@H]1CCC(=O)C1	2039266	AOKRXIIIYJGNNU-YFKPBYRVSA-N	98.145	1.376	0	50	ADAA	in-vitro
COc1cc(C=O)cc2c1OCO2	2146907	LOFRBHZYZCIOJO-UHFFFAOYSA-N	180.159	1.236	0	50	ADAA	biogenic,in-vitro
C[C@@H](N)Cc1ccc2c(c1)CCO2	3651177	PZTJXZKNTPCPJL-MRVPVSSYSA-N	177.247	1.511	0	50	ADAA	in-vitro
CCCC(=O)OCCCC(C)=O	3668826	VSSOMYASXMOOHB-UHFFFAOYSA-N	172.224	1.699	0	50	ADAA	
C[C@]1(CO)CC=CCC1	4578681	VIOBFIJCQJNINF-QMMMGPOBSA-N	126.199	1.725	0	50	ADAA	
Fc1ccc(NC[C@H]2CCCN2)cc1	6658202	BJACSQPPYMNRLI-LLVKDONJSA-N	194.253	1.990	0	50	ADAA	in-vitro
Cc1ccc(O[C@H](C)C(N)=O)c(C)c1	8498646	VWSOIWUJULZDGM-SECBINFHSA-N	193.246	1.556	0	50	ADAA	
Nc1ccc2[nH]c(=S)[nH]c2c1	8581373	BXDMTLVCACMNJO-UHFFFAOYSA-N	165.221	1.808	0	50	ADAA	in-vitro
O=C(O)c1cnoc1C1CC1	8699983	KIJMAOMSRMPYIY-UHFFFAOYSA-N	153.137	1.250	0	50	ADAA	in-vitro
OCc1ccc(Br)o1	8727831	CFLMVPYEVZXIED-UHFFFAOYSA-N	176.997	1.534	0	50	ADAA	in-vitro
Cc1nc(-c2ccccn2)n[nH]1	10272339	BJDVHKDTPXZGEZ-UHFFFAOYSA-N	160.180	1.175	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2cc(Cl)ccc2N1	15635449	FXZZXHFPSBXQKT-QMMMGPOBSA-N	197.621	1.761	0	50	ADAA	
O=C(O)CCC(=O)[C@@H]1CCCCC1=O	19864989	VIMBGBOPFXUTIT-SSDOTTSWSA-N	198.218	1.180	0	50	ADAA	
CN1C[C@@H](CC(=O)O)c2ccccc21	20216399	WREUYWYKNQHWFL-MRVPVSSYSA-N	191.230	1.695	0	50	ADAA	in-vitro
Oc1cccc(O)c1Br	32223409	UOLPZAPIFFZLMF-UHFFFAOYSA-N	189.008	1.860	0	50	ADAA	in-vitro
Fc1cccc([C@@H]2CNCCN2)c1	38532204	AWAUULFUTVPSTI-JTQLQIEISA-N	180.226	1.060	0	50	ADAA	in-vitro
Cn1ncc2cccc(F)c21	38537779	YIWGGTRPMBJHIH-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	in-vitro
COc1nc(C)c(C=O)s1	39134478	FGAIXPLELSFGEW-UHFFFAOYSA-N	157.194	1.273	0	50	ADAA	
CC(C)(CO)c1ccc(N)cc1	59268657	YXZLVWUOAINLAO-UHFFFAOYSA-N	165.236	1.539	0	50	ADAA	in-vitro
C[C@@H]1/C=C\C=C/[C@H]2NC(=O)[C@H]2/C=C\1	101137860	GTYHSXXHJCAIMA-HKSUEQHESA-N	175.231	1.419	0	50	ADAA	
CN1[C@@H]2C=CC[C@@H]1CC2	141554573	RNHFKJBXKFGPIY-HTQZYQBOSA-N	123.199	1.409	0	50	ADAA	
COC(=O)c1ccn2c1CCCC2	196287061	RQSAYGOMEZDATQ-UHFFFAOYSA-N	179.219	1.611	0	50	ADAA	in-vitro
COc1cc2c(cc1F)CCNC2	212920945	VXDGAORTNIEAIL-UHFFFAOYSA-N	181.210	1.480	0	50	ADAA	
O=C(O)c1nc2cccc(O)c2s1	238680915	DNMSNSJIKUFAHB-UHFFFAOYSA-N	195.199	1.700	0	50	ADAA	
CC[C@@]1(C(=O)O)CC1(F)F	1535641664	MYIVOOUQPSYSRS-YFKPBYRVSA-N	150.124	1.506	0	50	ADAA	
Cc1ccc(OCC(=O)O)cc1C	84182	GIEQJKZWTIFEJM-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vitro
CC1(C)COC2(CCC(=O)CC2)OC1	164382	COKVDTKAWIFNTH-UHFFFAOYSA-N	198.262	1.899	0	50	ADAA	in-vitro
CNc1scc(-c2ccco2)[n+]1C	392121	TZHSFVYGBVIHPX-UHFFFAOYSA-O	195.267	1.874	0	50	ADAA	
O=C(O)c1cscc1C(=O)O	405835	ZWWLLYJRPKYTDF-UHFFFAOYSA-N	172.161	1.145	0	50	ADAA	in-vitro
CCOC(=O)CC(F)(F)F	2379751	FMDMKDPUFQNVSH-UHFFFAOYSA-N	156.103	1.502	0	50	ADAA	in-vitro
C=Cc1cccc(N)c1	2566109	IFSSSYDVRQSDSG-UHFFFAOYSA-N	119.167	1.912	0	50	ADAA	in-vitro
CCCn1ccnc1C=O	4244059	COIFMOLQDBIKOF-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
C1CN[C@@H]2CCC[C@H]2C1	4955471	CJNWCWVQGCSQRA-JGVFFNPUSA-N	125.215	1.539	0	50	ADAA	
Nc1cc(-c2ccccc2F)n[nH]1	5594926	HUDWZILWJQGLPY-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
Oc1nc(-c2ccccc2)no1	5934504	LMBDRBXGTCUBIH-UHFFFAOYSA-N	162.148	1.442	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)c(F)c1	8729946	DOMJYWCXCVFKCA-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CC1CCN(CC2CCNCC2)CC1	11953318	KLEANQMXCTYMKG-UHFFFAOYSA-N	196.338	1.718	0	50	ADAA	in-vitro
Nc1n[nH]c(C2CCCCC2)n1	17542419	MHKYLXXPZPFWRK-UHFFFAOYSA-N	166.228	1.435	0	50	ADAA	in-vitro
Cc1cc2cc[nH]c2cn1	18617568	ZYGLVDPTWXJGKV-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
O=Cc1cnc(-c2ccccn2)nc1	19091370	YKKGUSHYAFNZLB-UHFFFAOYSA-N	185.186	1.351	0	50	ADAA	in-vitro
N[C@@H]1CCc2cccnc21	25920677	VUJXLKVRHHCKDR-SSDOTTSWSA-N	134.182	1.028	0	50	ADAA	
Cc1ccc2cnccn12	26041928	MMNYLFNPMRNGAF-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	
CC(C)c1nc(C(=O)O)co1	34412921	RNFLNLHKYIYMNK-UHFFFAOYSA-N	155.153	1.496	0	50	ADAA	in-vitro
CCCCNCCNC1CC1	39712805	XBRFPLKTKVWZJH-UHFFFAOYSA-N	156.273	1.128	0	50	ADAA	
Cc1cc(CN)cnc1C	42384056	OGPPCWKRQPEFRP-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
OCCNc1cccc(Cl)n1	42783862	GAHYKLZKLZJHCP-UHFFFAOYSA-N	172.615	1.139	0	50	ADAA	
Cc1cc(F)c(N)cc1F	44563555	CWBIWGJHOJZWBJ-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCc2[nH]ncc2C1	75945081	OYSSLPZFSXHQEY-ZETCQYMHSA-N	194.234	1.078	0	50	ADAA	
CCOC(=O)[C@@H]1[C@H]2CC(F)(F)C[C@H]21	100276948	ANIVYGYORPAKNM-ZMONIFLSSA-N	190.189	1.841	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](O)C[C@H]1C	100303342	ZBAXJUPCYVIBSP-PRJMDXOYSA-N	128.215	1.803	0	50	ADAA	in-vitro
CC(=O)OC(C)(C)CCCO	140940450	QTDLZHXJNRYCJZ-UHFFFAOYSA-N	160.213	1.101	0	50	ADAA	
CC[C@@H](C)N(C)c1cc(F)ncn1	149974351	SVWCVSRCMMMMMW-SSDOTTSWSA-N	183.230	1.850	0	50	ADAA	
CCOC(=O)C1(F)CCC1	165146072	KHJDKRLKAOIKRV-UHFFFAOYSA-N	146.161	1.442	0	50	ADAA	
Oc1cc(F)cc(C(F)(F)F)n1	238697928	ANXPVDBGDMVLLT-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
CN1CC[C@H](C(=O)O)[C@H]2CCCC[C@H]21	250643439	UNHYVUZVUUOOIN-KXUCPTDWSA-N	197.278	1.582	0	50	ADAA	
CNC(=O)[C@@H]1CC[C@H](C(F)(F)F)C1	306301216	ZFNXMJOWQPJVDW-RITPCOANSA-N	195.184	1.711	0	50	ADAA	
NC1CC(Cl)(Cl)C1	669371758	YUCUFZSRVFPOIM-UHFFFAOYSA-N	140.013	1.281	0	50	ADAA	
C=CC(=O)N[C@H]1CCSC(C)(C)C1	725610869	VGZBKAGFNUZIDJ-QMMMGPOBSA-N	199.319	1.963	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@@H]2CCC[C@@H]2O1	1335324048	MXRCFDJIBBRNCF-GUBZILKMSA-N	195.262	1.246	0	50	ADAA	
Cc1cccc(C)c1NC(=O)[C@H](C)N	2283	BUJAGSGYPOAWEI-VIFPVBQESA-N	192.262	1.589	0	50	ADAA	biogenic,world
Cc1cc(OCC(N)=O)ccc1Cl	63333	BBLHCVJULSMTHA-UHFFFAOYSA-N	199.637	1.513	0	50	ADAA	
COc1cccc(C=O)c1O	96615	JJVNINGBHGBWJH-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	biogenic,in-vitro
CCOC(=O)[C@@H]1CCCCC1=O	155185	FGSGHBPKHFDJOP-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	in-vitro
CN[C@H](C)[C@@H]1COc2ccccc2O1	1843882	VUAHSCOJFWABEC-KCJUWKMLSA-N	193.246	1.434	0	50	ADAA	in-vitro
CCCc1cc(C(=O)O)nn1C	2527259	ORGXAHHHNKMEBW-UHFFFAOYSA-N	168.196	1.071	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2c(Cl)cccc12	2547952	HVKKAELOIRDAAI-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CC(C)N[C@H](CO)C(C)C	2567306	ANZBKMZVBJDTEL-MRVPVSSYSA-N	145.246	1.001	0	50	ADAA	in-vitro
CON(C)C(=O)c1ccccc1F	2583950	WWEPCBKULBKDCS-UHFFFAOYSA-N	183.182	1.459	0	50	ADAA	in-vitro
Cc1csc(NC=O)n1	3077890	SLQWHBVLWBWDQZ-UHFFFAOYSA-N	142.183	1.020	0	50	ADAA	
C[C@@]1(O)CC=CCC1	5736221	TYTCCHDSBUCLPV-SSDOTTSWSA-N	112.172	1.478	0	50	ADAA	
c1ccc(N2CCOCC2)cc1	6015687	FHQRDEDZJIFJAL-UHFFFAOYSA-N	163.220	1.523	0	50	ADAA	in-vitro
N=c1c2c([nH]c3c1CCC3)CCCC2	6780651	YLUSMKAJIQOXPV-UHFFFAOYSA-N	188.274	1.862	0	50	ADAA	investigational
CC(C)N1CCC[C@H](CO)C1	12382563	LZXLHLSTUPFULX-VIFPVBQESA-N	157.257	1.099	0	50	ADAA	in-vitro
C[C@H]1CN(c2ccccc2)NC1=O	17989004	ZZEYCGJAYIHIAZ-QMMMGPOBSA-N	176.219	1.174	0	50	ADAA	
C[C@@H]1C[C@@H](C)CN(CCCCO)C1	19091197	LICXUVQWKVAKPC-GHMZBOCLSA-N	185.311	1.737	0	50	ADAA	in-vitro
CC1(C)CC(=O)c2ccc(=O)[nH]c2C1	20568416	SSJBKGDLBXMVBQ-UHFFFAOYSA-N	191.230	1.530	0	50	ADAA	in-vitro
Cc1ccc(OC(C)(C)C(N)=O)cc1	33432861	HKMQXKKRSRYBDV-UHFFFAOYSA-N	193.246	1.638	0	50	ADAA	
CN(CCNc1ccccc1)C(N)=O	40544908	WKYOZLXQOGZMEC-UHFFFAOYSA-N	193.250	1.109	0	50	ADAA	
CN[C@H](C)C(=O)c1ccccc1OC	41610750	JKVDLNRJQFVERN-MRVPVSSYSA-N	193.246	1.486	0	50	ADAA	in-vitro
Cc1ccc([C@@H](CN)C(=O)O)cc1	44196447	LLTZDCWOOVWORM-SECBINFHSA-N	179.219	1.122	0	50	ADAA	
COc1cc2[nH]c(C)cc2cn1	44713131	PSDIZGJRWIDBJY-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	
CON(C)C(=O)CC(C)C	47219226	XRMRJHNLKBFKFF-UHFFFAOYSA-N	145.202	1.052	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCCc2ccc(F)cc21	74245340	NOWDBACTAQQIGS-SECBINFHSA-N	195.193	1.097	0	50	ADAA	in-vitro
OCc1c(Cl)ccc2nccn12	78494451	AFULHVWKJIKBNU-UHFFFAOYSA-N	182.610	1.480	0	50	ADAA	in-vitro
COc1ccc2c(c1)C1(CC1)C(=O)N2	91692350	UPMRQHOKXJCZIW-UHFFFAOYSA-N	189.214	1.679	0	50	ADAA	
OC[C@H]1CCC(F)(F)C1	95708232	QLMRIAAVEVHRJH-YFKPBYRVSA-N	136.141	1.414	0	50	ADAA	in-vitro
Nc1cnnc2ccc(Cl)cc12	97758952	FOLORJJGWIUWAW-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
O=C(O)C1=C[C@H]2C=C[C@H]1[C@H]1C=C[C@@H]12	101037251	AGCUTDVKTANRJK-HXFLIBJXSA-N	174.199	1.615	0	50	ADAA	
COc1nscc1C(C)=O	212027271	UAXONKGPGTWPHO-UHFFFAOYSA-N	157.194	1.354	0	50	ADAA	
OCC12CCCCN1CCCC2	238699011	NRIQGMSMRMPQDN-UHFFFAOYSA-N	169.268	1.387	0	50	ADAA	
CC1(C)C(=O)C[C@H]2C[C@@H]2C1=O	261493907	LTDAJLUBCHLYMI-RITPCOANSA-N	152.193	1.191	0	50	ADAA	
F[C@H]1CC[C@H](Nc2cnccn2)C1	306177773	OQWJXMHJRVYJOX-YUMQZZPRSA-N	181.214	1.779	0	50	ADAA	
C[C@]1(CN)CCC(F)(F)C1	306943101	UVCPLHOXYUTWPO-LURJTMIESA-N	149.184	1.771	0	50	ADAA	
O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)N1CC(F)C1	335138946	OSYLNPTUBNRBKB-SRSLHRDFSA-N	198.241	1.148	0	50	ADAA	
Nc1ccc(O)cc1OCCF	725347428	DLCNGAIWYHRMFM-UHFFFAOYSA-N	171.171	1.323	0	50	ADAA	
C[C@H]1C[C@@H]1C(=O)c1ncc(CO)s1	757127330	YPMINFWOKBWNCG-FSPLSTOPSA-N	197.259	1.474	0	50	ADAA	
Nc1ccc2c(c1)N1CCN=C1S2	66032	HJCGGAYYNMECPO-UHFFFAOYSA-N	191.259	1.551	0	50	ADAA	in-vitro
O=c1[nH]ccc2ccsc12	81731	RIYCFWXOWRQFFK-UHFFFAOYSA-N	151.190	1.590	0	50	ADAA	in-vitro
CC(C)Oc1ccc(CN)cc1	153926	BHCAOBYOKNTDLI-UHFFFAOYSA-N	165.236	1.933	0	50	ADAA	in-vitro
Cc1cccc(N)c1C(=O)O	164443	XHYVBIXKORFHFM-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro
COC(=O)c1ccccc1C(=O)OC	391885	NIQCNGHVCWTJSM-UHFFFAOYSA-N	194.186	1.260	0	50	ADAA	biogenic,in-man
Cc1cccc(C)n1	967330	OISVCGZHLKNMSJ-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	endogenous,in-man
Cc1c(N)nnc(Cl)c1C	1529091	NYQKWJMDQIXMEE-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	in-vitro
C=COCCOCCOC=C	1693284	SAMJGBVVQUEMGC-UHFFFAOYSA-N	158.197	1.323	0	50	ADAA	in-vitro
CCc1ccco1	2037726	HLPIHRDZBHXTFJ-UHFFFAOYSA-N	96.129	1.842	0	50	ADAA	endogenous,in-man
CCN(CCO)C(=O)OC(C)(C)C	2540506	OPSQZIGTEBZROY-UHFFFAOYSA-N	189.255	1.236	0	50	ADAA	in-vitro
O=Cc1ccc(C2OCCO2)o1	2567290	XTPZCGOSUHCSQZ-UHFFFAOYSA-N	168.148	1.138	0	50	ADAA	in-vitro
O=Cc1ccc(Br)cn1	4208988	ZQVLPMNLLKGGIU-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
S=C1SCCS1	12406190	XCWPBWWTGHQKDR-UHFFFAOYSA-N	136.266	1.751	0	50	ADAA	
CC(C)CNC(C)C	12948265	PHQYHKHLCPPXKT-UHFFFAOYSA-N	115.220	1.640	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)c2cn[nH]c2C1	16650292	UJLZHAZPWCUTDP-YFKPBYRVSA-N	150.181	1.175	0	50	ADAA	
CNCc1nc2cc(C)c(C)cc2[nH]1	19088571	JRKQGSCJUPQTJJ-UHFFFAOYSA-N	189.262	1.899	0	50	ADAA	in-vitro
CC[C@@H](C[C@H](CC)C(=O)O)C(=O)O	35874451	CEAKZVDHZILFGK-BQBZGAKWSA-N	188.223	1.598	0	50	ADAA	
Nc1cncc2[nH]ccc12	44713226	FSUXDDPRSWEDMB-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
C[S@@](=O)c1ccc(F)cc1F	67801381	XYVKTLXWPAWOKZ-NSHDSACASA-N	176.187	1.702	0	50	ADAA	
CCn1ccnc1C1CCNCC1	69031738	BQKVEUZIEIMRML-UHFFFAOYSA-N	179.267	1.370	0	50	ADAA	
CCc1c(Br)cnn1C	76819551	SYBHEVBKMQGBJG-UHFFFAOYSA-N	189.056	1.745	0	50	ADAA	in-vitro
Cc1ccc(CCC(=O)O)nc1	82851260	NQPVZTSPKGOTNZ-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
COC[C@H]1CCCC1=O	86527533	FKCLMQUCTCXGAI-ZCFIWIBFSA-N	128.171	1.002	0	50	ADAA	
CCOC(=O)C[C@@H]1CC1(F)F	95774555	ZRMMDRGFJWCHMN-RXMQYKEDSA-N	164.151	1.595	0	50	ADAA	in-vitro
CCOC(=N)CC(=N)OCC	100004727	RZVGUUMNWCDIBV-UHFFFAOYSA-N	158.201	1.404	0	50	ADAA	
O=Cc1cc(F)c(O)cc1O	147164140	YZJUKXLHKFKYPN-UHFFFAOYSA-N	156.112	1.049	0	50	ADAA	
CC(C)Cn1ccc(CC(=O)O)n1	219004985	ONFSRDNEVCPTBV-UHFFFAOYSA-N	182.223	1.166	0	50	ADAA	
CC[C@H](C)NC(=O)[C@H]1C[C@H]1C	251775697	ISKBEMXAWJFEOA-CSMHCCOUSA-N	155.241	1.557	0	50	ADAA	
CC(C)c1nccn1[C@H]1CCOC1	336373859	GDHMVIVKNCYLJD-VIFPVBQESA-N	180.251	1.968	0	50	ADAA	
COC(=O)C[C@H]1C[C@H](O)C12CCC2	1535647252	HIJLEWJDYVXCLT-SFYZADRCSA-N	184.235	1.101	0	50	ADAA	
C=CC(=O)N(C)Cc1ccn(CC)n1	1875380142	GIWXRFGAMYXCIV-UHFFFAOYSA-N	193.250	1.047	0	50	ADAA	
CC(C)(C)C1=C[C@@H](CO)C[C@@H](CO)C1	375240	LFYJRTPWFKOCTC-VHSXEESVSA-N	198.306	1.970	0	50	ADAA	
COC(=O)Nc1cccc(OC)c1	395357	ZCPKJLFZWFLIIR-UHFFFAOYSA-N	181.191	1.874	0	50	ADAA	
c1ccc(-n2cccn2)cc1	409243	WITMXBRCQWOZPX-UHFFFAOYSA-N	144.177	1.872	0	50	ADAA	in-vitro
COc1cccc(N)c1OC	1677090	HEZIOZBMPKPOER-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	in-vitro
Oc1cccc2c1CCC2	1847232	DPHNJPUOMLRELT-UHFFFAOYSA-N	134.178	1.881	0	50	ADAA	in-vitro
CNCc1ccccc1OC	2165288	JCCQJCOMFAJJCQ-UHFFFAOYSA-N	151.209	1.415	0	50	ADAA	in-vitro
Cc1cc(CN)ccc1F	2382155	PQXWYQZQCWWMDQ-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
c1cncc([C@@H]2CCNC2)c1	2386730	JNZDYUPZUHCHFK-SECBINFHSA-N	148.209	1.159	0	50	ADAA	in-vitro
Cc1nc(C=O)cs1	4198756	AEHWVNPVEUVPMT-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)CC1CCCCC1	4312850	UTJSFLKEKYPADT-SNVBAGLBSA-N	199.294	1.847	0	50	ADAA	
CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)O)C1	8602593	ZSVDBGWHEBFPNB-RNJXMRFFSA-N	198.218	1.374	0	50	ADAA	
COc1cc(C)c(F)cn1	8698174	FUZAEGYNTCNTEC-UHFFFAOYSA-N	141.145	1.538	0	50	ADAA	
Cc1cnc(Br)c(N)c1	8698240	ODOCHVONAOTFEQ-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
COC(=O)/C=C\Br	13379807	HGOGNLOBEAIJAM-IHWYPQMZSA-N	164.986	1.068	0	50	ADAA	in-vitro
Cc1cc(N)ncc1F	19615667	RKMOPXJNMQWPLH-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Cc1ccc(CN2CCNCC2)cc1	19735176	RNAXUUAJNMDESG-UHFFFAOYSA-N	190.290	1.400	0	50	ADAA	in-vitro
Nc1ncc(C(F)(F)F)cc1F	21304412	HAVVQRHBCUBQGG-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	in-vitro
C[C@H](O)c1ccccc1CO	25722916	XVKYPJPUAOOGBQ-ZETCQYMHSA-N	152.193	1.232	0	50	ADAA	in-vitro
CO[C@@]1(C)C[C@@H](O)C1(C)C	82164279	WXFNPCZRWOCQBQ-SVRRBLITSA-N	144.214	1.182	0	50	ADAA	in-vitro
C[C@@H]1NCCO[C@@H]1c1cccc(F)c1	82898815	VHYVKJAQSJCYCK-KWQFWETISA-N	195.237	1.875	0	50	ADAA	in-vitro
CCOc1ccnc(C=O)c1	95093356	FMFBEEIRFLOPAW-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	
Nc1nccc2cc(CO)ccc12	95616431	ZGQORUBXVDCOFZ-UHFFFAOYSA-N	174.203	1.309	0	50	ADAA	in-vitro
C=Cc1ccc(F)nc1	95628501	DTVQNQUSDPBLKV-UHFFFAOYSA-N	123.130	1.864	0	50	ADAA	in-vitro
Nc1cccc(OC(F)(F)F)c1O	217044791	DADCLVKCMZDKHZ-UHFFFAOYSA-N	193.124	1.873	0	50	ADAA	
CO[C@@H]1[C@@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@H]21	247964832	RZERIWZAQKEWNM-ORWYPTJLSA-N	164.248	1.923	0	50	ADAA	
Oc1ccc(OCc2nc[nH]n2)cc1	694641919	REWYGTIEIIGCCE-UHFFFAOYSA-N	191.190	1.089	0	50	ADAA	
O=Cc1cc2nc(F)ccc2o1	1875389795	HVNFLJYDMCZNDD-UHFFFAOYSA-N	165.123	1.779	0	50	ADAA	
COC(=O)c1ccc(C(=O)OC)cc1	61509	WOZVHXUHUFLZGK-UHFFFAOYSA-N	194.186	1.260	0	50	ADAA	biogenic,in-vitro
CCOC(=O)c1cc(C)[nH]c1C	113270	NOCOMGOGAJYTPH-UHFFFAOYSA-N	167.208	1.808	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1cccc(C)c1	236166	MFAHORNLUJVSKK-UHFFFAOYSA-N	191.230	1.913	0	50	ADAA	in-vitro
Cc1cccc(CO)c1N	389567	FWTCWZZOKOBJIR-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
COc1cccc(CO)c1	391173	IIGNZLVHOZEOPV-UHFFFAOYSA-N	138.166	1.188	0	50	ADAA	in-vitro
CC(C)(C)C[C@](C)(O)CO	393010	GPORQXXDDLVISL-QMMMGPOBSA-N	146.230	1.166	0	50	ADAA	
O=c1sc2ccccc2n1CO	405675	QGEJJONTBKAEKC-UHFFFAOYSA-N	181.216	1.013	0	50	ADAA	
CC(=O)Oc1cccc(F)c1	2512236	IAWZWMGUTKRLQB-UHFFFAOYSA-N	154.140	1.751	0	50	ADAA	in-vitro
OC[C@@H]1C[C@H]2C=C[C@@H]1C2	3096227	LUMNWCHHXDUKFI-RNJXMRFFSA-N	124.183	1.191	0	50	ADAA	
Nc1cccc(-c2cncnc2)c1	4271674	DZEIKJMNXHOFHL-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
CNC(=S)NNc1ccccc1	5566423	TVQONGCRGGWBOT-UHFFFAOYSA-N	181.264	1.107	0	50	ADAA	
OCc1nc2ccc(F)cc2[nH]1	14987601	WFGVOSSDGZOYNE-UHFFFAOYSA-N	166.155	1.194	0	50	ADAA	in-vitro
Cc1cc(N2CCOCC2)ccc1N	20283141	ZGJUJDQANIYVAL-UHFFFAOYSA-N	192.262	1.414	0	50	ADAA	in-vitro
Cn1cc2c(CN)cccc2n1	36533305	BYKAXYUHJAXWFP-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
C/C=C/C(=O)NCCC	43761614	FRUXUNBAWSGQAB-HWKANZROSA-N	127.187	1.089	0	50	ADAA	
CSc1ncc(C(C)=O)c(O)n1	67601815	OSHIUGGSPALBMW-UHFFFAOYSA-N	184.220	1.107	0	50	ADAA	
C[C@]1(Cl)C(=O)[C@@H]2CCC[C@@]21O	71786047	AFQQQWJBIBAFRO-APQOSEDMSA-N	174.627	1.098	0	50	ADAA	
CCOc1cnc(Cl)nc1	79066947	QFRSOKNULFUQDS-UHFFFAOYSA-N	158.588	1.529	0	50	ADAA	in-vitro
COc1cc(C)c(Cl)nn1	84312545	KKUVFQSMYKCFAB-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	
NC[C@H](c1ccccc1)N1CCCC1	95483743	DIFGFCHLYHBEMH-GFCCVEGCSA-N	190.290	1.782	0	50	ADAA	in-vitro
Fc1cnc(Cl)c2nccnc12	95628633	USDIRSJFHPHMAS-UHFFFAOYSA-N	183.573	1.817	0	50	ADAA	in-vitro
COc1cccc([C@@H](C)O)n1	148227771	IFPVRGLUSHTEFJ-ZCFIWIBFSA-N	153.181	1.144	0	50	ADAA	
Oc1cnn(CCc2ccccc2)c1	161885525	KMUQLFPVLAXBPL-UHFFFAOYSA-N	188.230	1.831	0	50	ADAA	
COc1cc(N)c(C(C)=O)cc1F	231406061	QVOLWVXAPXPUQM-UHFFFAOYSA-N	183.182	1.619	0	50	ADAA	
Cc1cc(F)cc(CC(=O)O)c1F	263625268	YFMPAEHGKAROGW-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
CC[C@]1(C)O[C@@]1(CC)C(=O)OC	669383730	KJQLSMIBSLSHOA-IUCAKERBSA-N	172.224	1.507	0	50	ADAA	
C/C=C/CN(CC)CCN1CCCC1	1529168361	AWXOPKWCJSRJRP-HWKANZROSA-N	196.338	1.980	0	50	ADAA	
C[C@@H]1CCc2ncccc2N1	1857780122	LZRBGKHUNKANSE-SSDOTTSWSA-N	148.209	1.828	0	50	ADAA	
CC(C)(C)c1conc1C=O	1857781584	IUCZLRGWGLREDH-UHFFFAOYSA-N	153.181	1.785	0	50	ADAA	
Cc1cccc(N2C(=O)CCC2=O)n1	63846	VZPGOAHLWDOURV-UHFFFAOYSA-N	190.202	1.043	0	50	ADAA	
CC(=O)c1ccc(C)cc1O	157793	LYKDOWJROLHYOT-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	biogenic,in-vitro
Oc1ccccc1F	164476	HFHFGHLXUCOHLN-UHFFFAOYSA-N	112.103	1.531	0	50	ADAA	in-vitro
CC(C)N(CCO)C(C)C	388429	ZYWUVGFIXPNBDL-UHFFFAOYSA-N	145.246	1.098	0	50	ADAA	
C[C@H](Cc1ccccc1)C(=O)O	395524	MCIIDRLDHRQKPH-MRVPVSSYSA-N	164.204	1.950	0	50	ADAA	in-vitro
CC1=CC(=O)O[C@H](C(C)(C)C)O1	404768	HWPXDBBVCANLFT-MRVPVSSYSA-N	170.208	1.836	0	50	ADAA	
Oc1cc(O)c2ncccc2c1	436656	AMXUNCSKFJYPCR-UHFFFAOYSA-N	161.160	1.646	0	50	ADAA	
Clc1ccc2nnc(Cl)n2n1	1395685	YHVQNULRPMZYEO-UHFFFAOYSA-N	189.005	1.431	0	50	ADAA	in-vitro
Brc1nccs1	1592420	RXNZFHIEDZEUQM-UHFFFAOYSA-N	164.027	1.906	0	50	ADAA	in-vitro
CNCC1CCCC1	1609656	XLXBMMXDVLSNGN-UHFFFAOYSA-N	113.204	1.396	0	50	ADAA	in-vitro
C[C@H](CO)CC(F)(F)F	2556475	SSXCXTKPQAFQAP-BYPYZUCNSA-N	142.120	1.567	0	50	ADAA	in-vitro
Cc1ccccc1[C@H](N)C(=O)O	4202377	FLYIRERUSAMCDQ-QMMMGPOBSA-N	165.192	1.079	0	50	ADAA	in-vivo
O[C@@H]1C=C2CCC[C@H](O)[C@H]2CC1	4825715	XTIUZDWXDAVWFO-GUBZILKMSA-N	168.236	1.229	0	50	ADAA	
Nc1nc2cc(Cl)ccc2[nH]1	5425419	PDOCNPCPPLPXRV-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
CC1CCN([C@@H](C)C(=O)O)CC1	11798378	QDYWNGCMPWBBLI-QMMMGPOBSA-N	171.240	1.191	0	50	ADAA	in-vitro
COCCc1ccncc1	15858171	WTSSTOGVPWBQDG-UHFFFAOYSA-N	137.182	1.271	0	50	ADAA	
Nc1ccccc1CN1CCOCC1	19391309	BNBJMXCRCHPDIG-UHFFFAOYSA-N	192.262	1.101	0	50	ADAA	in-vitro
Nc1noc2c1CCCC2	26054499	YTMJNWHCBGFYPZ-UHFFFAOYSA-N	138.170	1.136	0	50	ADAA	in-vitro
NC(=S)c1cccc2c1CCC2=O	26272383	ZIYOOACGYIHUKV-UHFFFAOYSA-N	191.255	1.450	0	50	ADAA	
Cc1cc2c(=O)[nH]ccc2s1	32918886	CZZYGMSEVJJFRE-UHFFFAOYSA-N	165.217	1.898	0	50	ADAA	
CCCN1CCC[C@@H](C(=O)OCC)C1	34184532	BNVQQLWILKDWEI-SNVBAGLBSA-N	199.294	1.672	0	50	ADAA	
C1C[C@H]2CCNC[C@@H]2C1	34294792	KPXSPHQLZBMRLW-YUMQZZPRSA-N	125.215	1.396	0	50	ADAA	
O=C(CO)c1ccccc1Cl	34407354	NJGXCDVXXRSHEB-UHFFFAOYSA-N	170.595	1.515	0	50	ADAA	
CC(=O)OC[C@@H](C)C[C@@H](C)CO	38789014	PPWUGJRYPLAOPM-SFYZADRCSA-N	174.240	1.204	0	50	ADAA	
CC(=O)c1ncnc(Cl)c1Cl	67172958	SIAIQVOREKPFAV-UHFFFAOYSA-N	191.017	1.986	0	50	ADAA	
COC(=O)C[C@]1(N)CCC[C@@H](C)C1	86851381	QGOFLRZQMXYIEA-SCZZXKLOSA-N	185.267	1.457	0	50	ADAA	
O=C(O)[C@H]1CCN[C@H](C(F)(F)F)C1	107464103	XSPFXDQSRCIVGC-WHFBIAKZSA-N	197.156	1.002	0	50	ADAA	
C1CC2(C1)CNCCS2	140643089	ZCVUBOVXCATTFC-UHFFFAOYSA-N	143.255	1.246	0	50	ADAA	
O=C(O)Cc1cccc(C(F)F)n1	213272653	AXLVTJFSGFISNE-UHFFFAOYSA-N	187.145	1.646	0	50	ADAA	
O=C(O)[C@H](C1CC1)[C@H]1CCCO1	213829528	RHXDYUCYQPARCE-HTQZYQBOSA-N	170.208	1.276	0	50	ADAA	
COC(=O)c1c(C)ccc(N)c1F	214323651	RSIDZTKHSXTEOT-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	
CCc1cncc(CN)c1	214951262	IXXNMFUPRPNCPP-UHFFFAOYSA-N	136.198	1.103	0	50	ADAA	
Cc1ccc2cn[nH]c2c1C(=O)O	238530471	XGJPRMGETADLGG-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
N[C@@H]1c2ccccc2CC[C@@H]1F	238661491	BNAFJGMKSYBXFL-VHSXEESVSA-N	165.211	1.971	0	50	ADAA	
CCC(=O)O[C@@H]1C[C@H](C)N(C)C[C@H]1C	249690718	KNMVFWWXROFBOR-KXUCPTDWSA-N	199.294	1.668	0	50	ADAA	
O=c1nc2cc(Cl)c(F)cc2c[nH]1	498049315	MFWKTIFWAPWEFW-UHFFFAOYSA-N	198.584	1.716	0	50	ADAA	
C=CC(=O)Nc1cn(C)nc1C1CC1	863970821	VCAIWBWLMWZWQJ-UHFFFAOYSA-N	191.234	1.422	0	50	ADAA	
O=C(O)c1ccn([C@H]2CC2(F)F)n1	1535643795	NWTLBANZXWFZSD-YFKPBYRVSA-N	188.133	1.161	0	50	ADAA	
CC(=O)c1ccc[nH]1	153027	IGJQUJNPMOYEJY-UHFFFAOYSA-N	109.128	1.217	0	50	ADAA	endogenous,in-man
c1ccc(Cn2cccn2)cc1	406387	AKQAJYLKBCWJBV-UHFFFAOYSA-N	158.204	1.931	0	50	ADAA	
O=Cc1ccccc1-n1cccn1	578915	KIGZYDJKBTYFBZ-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
CC(=O)C(C)(C)Br	1594581	XHCWDDGZFBAXRT-UHFFFAOYSA-N	165.030	1.749	0	50	ADAA	in-vitro
CN(C)CC(=O)c1ccccc1	1626872	UMLWXYJZDNNBTD-UHFFFAOYSA-N	163.220	1.431	0	50	ADAA	
CC1=CC(C)(C)NC(S)=N1	1666681	XWJVPBHZMKZXII-UHFFFAOYSA-N	156.254	1.558	0	50	ADAA	in-vitro
C1CCSC1	1680812	RAOIDOHSFRTOEL-UHFFFAOYSA-N	88.175	1.513	0	50	ADAA	in-vitro,metabolite
C[C@@]1(C(=O)O)O[C@H]1c1ccccc1	1733942	UPEAOFCHTFWNFG-WCBMZHEXSA-N	178.187	1.601	0	50	ADAA	in-vitro
COc1ccc(C=O)c(OC)c1OC	1841426	UCTUXUGXIFRVGX-UHFFFAOYSA-N	196.202	1.525	0	50	ADAA	biogenic,in-vitro
Cc1ccc(C=O)cc1O	2382842	DHVJHJQBQKKPNB-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
Brc1ncc[nH]1	2577854	AXHRGVJWDJDYPO-UHFFFAOYSA-N	146.975	1.172	0	50	ADAA	in-vitro
Fc1cccc(F)c1-c1nn[nH]n1	3250342	XKBCVVLRUDRWND-UHFFFAOYSA-N	182.133	1.145	0	50	ADAA	
CC(C)N1CCC[C@@H](C(=O)O)C1	8699129	RIUIWLLLKIAQDG-MRVPVSSYSA-N	171.240	1.191	0	50	ADAA	in-vitro
NCCCCCC(=O)c1cccnc1	12404582	GBCCMQJVGDHVBY-UHFFFAOYSA-N	192.262	1.783	0	50	ADAA	in-vitro
C[C@@H]1Cc2ccccc2NC1=O	19046394	DBWYGOJLDBJJLU-SSDOTTSWSA-N	161.204	1.817	0	50	ADAA	
CCC(=O)c1ccnn1C	19091495	VEIKYWKMARNCDH-UHFFFAOYSA-N	138.170	1.013	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](OCC(=O)O)C1	20506759	IWUPRZKKCJLIEJ-HTQZYQBOSA-N	172.224	1.666	0	50	ADAA	in-vitro
Cc1nc[nH]c1CN1CCSCC1	23282013	YDIZOJQMLCVDKO-UHFFFAOYSA-N	197.307	1.267	0	50	ADAA	
CCNC(=N)c1cccnc1	33359743	JEPATWGJPHCUSC-UHFFFAOYSA-N	149.197	1.016	0	50	ADAA	
CC(C)S(=O)(=O)NC(C)(C)C	45069339	SPPRQKZBBWDWEH-UHFFFAOYSA-N	179.285	1.113	0	50	ADAA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)NC(=O)C2	45070087	FSQIYYWZBAOJPP-WRWORJQWSA-N	195.262	1.475	0	50	ADAA	
CCOC(=O)N1Cc2ccncc2C1	71791758	NXDYQBHSITTWJS-UHFFFAOYSA-N	192.218	1.554	0	50	ADAA	
Cc1nccn1-c1cccc(CO)c1	74938143	KFGVBPICTGIJJP-UHFFFAOYSA-N	188.230	1.673	0	50	ADAA	
CCC[C@@H]1CC(=O)CCN1	75528219	XXIZHKUVYWRPMH-SSDOTTSWSA-N	141.214	1.108	0	50	ADAA	in-vitro
Cc1nc(C)nc(NC(C)C)n1	220591660	HAQHCFZWYCRCJE-UHFFFAOYSA-N	166.228	1.309	0	50	ADAA	
CCNC(=O)c1ccc(O)cc1Cl	238258950	JGVYOQONITUJGN-UHFFFAOYSA-N	199.637	1.795	0	50	ADAA	
CN(C)c1ncnc(Cl)c1Cl	238323623	AVISLJSTMDGSLX-UHFFFAOYSA-N	192.049	1.849	0	50	ADAA	
Cc1cc(F)cc(F)c1CO	238528344	NETRQFPHYFBWPQ-UHFFFAOYSA-N	158.147	1.766	0	50	ADAA	
O=C1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	238649757	ALLCQFOCFFLGDR-BMLSCUAFSA-N	136.194	1.622	0	50	ADAA	
O=C(O)Cc1ccc(C(F)F)cn1	238689970	MHQBHSBQZIWMSH-UHFFFAOYSA-N	187.145	1.646	0	50	ADAA	
O[C@@H]1CC[C@H]2CCC[C@H]12	256080677	AOONMBCPMGBOBG-GJMOJQLCSA-N	126.199	1.557	0	50	ADAA	
CC(C)(C)n1cccc(N)c1=O	258619881	WNYVQLCQPNUYET-UHFFFAOYSA-N	166.224	1.186	0	50	ADAA	
CC[C@@H](C)NC1CC(C(=O)O)C1	259123368	CJXAXSYGMYVZAW-JECWYVHBSA-N	171.240	1.238	0	50	ADAA	
Cc1nc(C)c(C)nc1C	4042	FINHMKGKINIASC-UHFFFAOYSA-N	136.198	1.710	0	50	ADAA	endogenous,in-man
Nc1cccc(CN2CCCC2)c1	819013	RZDBCURLSQNEAD-UHFFFAOYSA-N	176.263	1.865	0	50	ADAA	in-vitro
NC[C@@H](O)C12CC3CC(CC(C3)C1)C2	1514036	GLCFWAYXPRBRNU-LTMLNTECSA-N	195.306	1.522	0	50	ADAA	in-vitro
O=c1c(Cl)c(Cl)cnn1Cl	1607018	TYVNCWJMACHFGT-UHFFFAOYSA-N	199.424	1.552	0	50	ADAA	
CC(=O)Oc1ccc(C=O)cc1	1672089	SEVSMVUOKAMPDO-UHFFFAOYSA-N	164.160	1.424	0	50	ADAA	in-vitro
Cc1ccc(CC(=O)O)c(F)c1F	2382371	XYMLKJRXFGXFCJ-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
NCCSCc1ccco1	2572501	VSPDYEHKAMKDNW-UHFFFAOYSA-N	157.238	1.472	0	50	ADAA	
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2C(=O)O	2597061	XNMVAVGXJZFTEH-MVKOHCKWSA-N	196.246	1.712	0	50	ADAA	in-vitro
CCN(C#N)c1nc(C)cc(C)n1	3285889	VGAMRJLOQZUTHM-UHFFFAOYSA-N	176.223	1.401	0	50	ADAA	
Cc1nc(C(F)(F)F)n[nH]1	3883866	ZWXAVIBKKKTERN-UHFFFAOYSA-N	151.091	1.132	0	50	ADAA	in-vitro
Cc1ccc2n1CCN[C@H]2C	3886937	FHVWOMCSCGPZSD-QMMMGPOBSA-N	150.225	1.461	0	50	ADAA	
O=C(O)C1=NO[C@H]2CCCC[C@H]12	4266091	GGVIZLXGQKBSKY-WDSKDSINSA-N	169.180	1.016	0	50	ADAA	
Nc1ccc2ccc(=O)oc2c1	5161806	RRHXPUCIXLAHIY-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	in-vitro
NCCc1ccccc1	6579654	BHHGXPLMPWCGHP-UHFFFAOYSA-N	121.183	1.188	0	50	ADAA	endogenous,in-man
C[C@@H]1CNc2ccccc2O1	19769943	YKPYSZOCOIUSEZ-SSDOTTSWSA-N	149.193	1.879	0	50	ADAA	in-vitro
CCC(=O)[C@@H](C)C(=O)c1cnn(C)c1	26545770	GTXSPANQKVWLQC-SSDOTTSWSA-N	194.234	1.218	0	50	ADAA	
CCNC(=N)c1ccncc1	32498077	CVCNLGANKMHQNQ-UHFFFAOYSA-N	149.197	1.016	0	50	ADAA	
COC(=O)c1cc(N)cs1	34448576	HCRQNZWIOUMCOW-UHFFFAOYSA-N	157.194	1.117	0	50	ADAA	in-vitro
Cc1cnc(NC2CC2)c(N)c1	36226405	LGLBKJHMLBEEMU-UHFFFAOYSA-N	163.224	1.547	0	50	ADAA	
O=C(N[C@H]1CC=CCC1)C(F)(F)F	38220873	BRUZPHLIKWLQMW-LURJTMIESA-N	193.168	1.774	0	50	ADAA	in-vitro
CNC[C@@H](O)c1cc2ccccc2o1	38386885	HYWGNLXCGXQGDV-SECBINFHSA-N	191.230	1.686	0	50	ADAA	
COCCOc1cc(C)ccc1CN	51580605	PXPRWLRSXGSTFB-UHFFFAOYSA-N	195.262	1.479	0	50	ADAA	in-vitro
COc1cncc(F)c1	66323372	LVRXPWCFOHZWOR-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
CCO[C@H]1C[C@@H](N)C1(C)C	68576906	YUAPUZDWVJWNRH-RQJHMYQMSA-N	143.230	1.149	0	50	ADAA	in-vitro
Cc1ccc(Cl)c(C(N)=O)c1	84845561	FBLCDIKYQVYXTB-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	
Cc1ccc(CO[C@@H](C)C(=O)O)cc1	135218145	CDCUWTPAILBRKG-VIFPVBQESA-N	194.230	1.985	0	50	ADAA	in-vitro
COc1cc(N)c(F)cc1C(=O)O	140231654	ZTOPBBGXEHAMTD-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	
NCc1ccnc(C(F)(F)F)c1F	148188397	QKQFBLVMKIDFBT-UHFFFAOYSA-N	194.131	1.698	0	50	ADAA	
O=C1CC(C2CC2)C1	166883669	SDMBQHUHTIYACE-UHFFFAOYSA-N	110.156	1.376	0	50	ADAA	in-vitro
COc1cc(Cl)cc(O)c1C=O	216138786	SUWIKBDAVNNQSD-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	
COC(=O)c1oc(C=O)cc1C	238367739	VSHLJULDZYIMKE-UHFFFAOYSA-N	168.148	1.187	0	50	ADAA	
CC(C)(C)[C@@H]1CC[C@@H](C(=O)O)NC1	1772717383	XIJUECQQOOLWJN-SFYZADRCSA-N	185.267	1.485	0	50	ADAA	
FC(F)COc1cc[nH]n1	1772799746	MMKWGHKFKGBJRZ-UHFFFAOYSA-N	148.112	1.054	0	50	ADAA	
Cc1ccc(C(=O)O)cc1N	164385	XKFIFYROMAAUDL-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	
COC(=O)c1ccc(OC)cc1OC	388412	IHIJFZWLGPEYPJ-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	in-vitro
OCCc1c[nH]c2ccc(O)cc12	402930	KQROHCSYOGBQGJ-UHFFFAOYSA-N	177.203	1.408	0	50	ADAA	endogenous,in-man
NC(=O)c1ccc(Cl)c(N)c1	404097	QHMDKGRWJVOUFU-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
Cc1c[nH]c(C)c1	1574400	MFFMQGGZCLEMCI-UHFFFAOYSA-N	95.145	1.632	0	50	ADAA	in-vitro
CC(=O)c1ccc(C)c(N)c1	1591218	MCQYTLIHRDCHHT-UHFFFAOYSA-N	149.193	1.780	0	50	ADAA	in-vitro
O=C(O)c1ccc(O)cc1Cl	2507916	WIPYZRZPNMUSER-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
NC[C@@H](O)c1ccnc2ccccc12	2525315	MNGZCIYMAKPCDV-LLVKDONJSA-N	188.230	1.227	0	50	ADAA	
CC(=O)Cc1ccc(O)cc1	2558108	VWMVAQHMFFZQGD-UHFFFAOYSA-N	150.177	1.524	0	50	ADAA	biogenic,in-vitro
COC(=O)c1sccc1C	2559911	BRWROFVPMUPMJQ-UHFFFAOYSA-N	156.206	1.843	0	50	ADAA	in-vitro
Nc1n[nH]c2ccccc12	3954002	YDTDKKULPWTHRV-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
CC1(C)C[C@@H](O)C[C@@](C)(CN)C1	5190948	YFEAYNIMJBHJCM-PSASIEDQSA-N	171.284	1.522	0	50	ADAA	
NC[C@@H]1C[C@@H]2C=C[C@H]1C2	12404535	XLBALIGLOMYEKN-CSMHCCOUSA-N	123.199	1.157	0	50	ADAA	
CSCCc1ccccn1	13283274	JNGRYGVAABZSGA-UHFFFAOYSA-N	153.250	1.987	0	50	ADAA	
Cc1nnc2c(Cl)cccn12	16125178	IYHIDEHLMBFMAW-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Cc1n[nH]c2cc(N)ccc12	16677961	HWSCSUHNTVVKSR-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
CC(C)c1nc(CCN)cs1	19092679	WMHRCWKIEPTSAU-UHFFFAOYSA-N	170.281	1.768	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1	19909434	YWVFNWVZBAWOOY-QYNIQEEDSA-N	186.207	1.208	0	50	ADAA	
Nc1c(Cl)cc(F)cc1C(=O)O	20475944	VVVXUPVSKDWTEH-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	in-vitro
C[C@@H](Cc1ccc(O)cc1)C(=O)O	34475480	KUKBMDYLALFYFP-ZETCQYMHSA-N	180.203	1.655	0	50	ADAA	
C[C@H]1CCCC[C@@H]1CN	37245881	YNCOJHDAHDQVOG-JGVFFNPUSA-N	127.231	1.771	0	50	ADAA	in-vitro
COc1cc(OC)c(F)c(N)c1F	38434607	SUXITUVUFUOAGT-UHFFFAOYSA-N	189.161	1.564	0	50	ADAA	in-vitro
Cc1[nH]c(=O)c(Cl)cc1Cl	39194300	ITYIUDYAPKMQER-UHFFFAOYSA-N	178.018	1.990	0	50	ADAA	in-vitro
Cc1c(NC(N)=O)cccc1C(=O)O	61857445	BQYSYDVZYNZQJX-UHFFFAOYSA-N	194.190	1.184	0	50	ADAA	
NCC1(c2ccc(Cl)cc2)COC1	75124360	QELDBUQHLAHJTE-UHFFFAOYSA-N	197.665	1.567	0	50	ADAA	
Nc1cc2[nH]ncc2cc1Cl	78221284	UBSUVQXJCAJWPB-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	
O=C(O)c1c(Cl)ccc2nccn12	78494441	POGRWPCSRIYJKT-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
CC(=O)N1CC(=O)c2ccccc21	85205449	AUMJJQZNOVOCGY-UHFFFAOYSA-N	175.187	1.236	0	50	ADAA	in-vitro
COC(=O)c1c[nH]nc1C(F)(F)F	85224513	QWSUIVAZSMPWAO-UHFFFAOYSA-N	194.112	1.215	0	50	ADAA	in-vitro
CC(C)N1CCC([C@@H](C)C(=O)O)CC1	86717421	GXNWFQZIAFLAQN-SECBINFHSA-N	199.294	1.828	0	50	ADAA	
COC(=O)c1cncc(OC)c1C	238334354	GLRWOWUEEYCOJL-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	in-vitro
O=c1[nH]cnc2c(Cl)scc12	238528716	UHDYMZZBGLUPME-UHFFFAOYSA-N	186.623	1.638	0	50	ADAA	
NC[C@@H]1CC[C@@H](C2CCCCC2)CN1	757212086	LNYAPXUEOUDEIO-NEPJUHHUSA-N	196.338	1.894	0	50	ADAA	
C=CC(=O)NC[C@]1(C2CC2)CCCO1	1875368168	WYGCBGIWHBHHQM-NSHDSACASA-N	195.262	1.248	0	50	ADAA	
O=C(O)c1ccc2nsnc2c1	128608	YHMXJZVGBCACMT-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
CCOc1ccccc1C=O	156749	DUVJMSPTZMCSTQ-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	
O=C(NC[C@H]1CCCO1)c1ccco1	409448	BKBQOOKDTBQMRK-MRVPVSSYSA-N	195.218	1.188	0	50	ADAA	
O=C(O)[C@H]1O[C@H]1c1ccccc1	488416	HALONVPKHYIEQU-YUMQZZPRSA-N	164.160	1.211	0	50	ADAA	in-vitro
CC(C)N(CCCO)C(C)C	1648962	OWPYHAWCSDPFTR-UHFFFAOYSA-N	159.273	1.488	0	50	ADAA	
CC(=O)C[C@H]1C=CCC1	1702545	LHAJIBPLECWWQP-QMMMGPOBSA-N	124.183	1.932	0	50	ADAA	in-vitro
CC1SCCS1	1757816	CARJCVDELAMAEJ-UHFFFAOYSA-N	120.242	1.812	0	50	ADAA	endogenous,in-man
Nc1ccc(F)c(F)c1O	2243214	KRURHZHJEDNBCM-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
O=C1CC[C@@H](c2ccccc2)CN1	3176796	KNYJDLYSXYMKTA-SNVBAGLBSA-N	175.231	1.680	0	50	ADAA	in-vitro
CC[C@@H](N)Cc1ccccc1	4072148	IOLQWLOHKZENDW-SNVBAGLBSA-N	149.237	1.966	0	50	ADAA	in-vitro
O=C1CCc2cc(F)ccc2C1	4202309	QMXOEISLPMFMBQ-UHFFFAOYSA-N	164.179	1.884	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)C(=O)O)cc1F	4255968	SSVSYYUISCXCSO-MRVPVSSYSA-N	183.182	1.219	0	50	ADAA	
CC(C)N1CCC(CN)CC1	4503353	IYCMYOWBZQNVBV-UHFFFAOYSA-N	156.273	1.066	0	50	ADAA	in-vitro
Cc1ccc(C[C@@H]2CCCNC2)nc1	19686800	PTZXBUGTTUKRLR-NSHDSACASA-N	190.290	1.932	0	50	ADAA	
Cn1ncc2c(CO)cccc21	30677769	LYPYZKKPXUWCKT-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
COC(=O)Oc1ccc(OC)cc1	30836142	WVFWYIGNFFDRRK-UHFFFAOYSA-N	182.175	1.840	0	50	ADAA	
Cc1c(N)ccc(F)c1F	34353983	HYODOAMUBRENLA-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	in-vitro
Clc1cc2nc[nH]c2cn1	36533554	GDXABUJCXZZPBI-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
CCOC(=O)[C@H](C)n1ccnc1	39058689	CYVJITQMDSKHKF-ZETCQYMHSA-N	168.196	1.007	0	50	ADAA	
O=c1c(Cl)c(-c2ccccc2)c1=O	39190298	GVQBQBNWUZHGSH-UHFFFAOYSA-N	192.601	1.603	0	50	ADAA	
C[C@H](CO)SCc1cscn1	160724164	WNDORRSFVSZXQB-ZCFIWIBFSA-N	189.305	1.757	0	50	ADAA	
C[C@@H]1CC[C@@](N)(CO)c2ccccc21	167497750	JURCSVPNGRJHOL-BXKDBHETSA-N	191.274	1.730	0	50	ADAA	
Cn1cnc2nc(Cl)ncc21	196126785	DFYLWHVIJWMKOS-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	
CCOc1ccc(CO)c(F)c1	212426249	QOYFXEFXXGGUIF-UHFFFAOYSA-N	170.183	1.717	0	50	ADAA	
CN1CC[C@H](C(=O)O)[C@@H]2CCCC[C@@H]21	250643438	UNHYVUZVUUOOIN-GUBZILKMSA-N	197.278	1.582	0	50	ADAA	
CC1CCN([C@@H]2CCN[C@@H]2C)CC1	306780182	BEXNHPKYESUXKG-GHMZBOCLSA-N	182.311	1.469	0	50	ADAA	
C=CC(=O)N1CCSC[C@@H](C)C1	306838164	XBCWTWLHQXZSHK-QMMMGPOBSA-N	185.292	1.384	0	50	ADAA	
O=C(O)[C@H]1CCC[C@H]1C1CCNCC1	1772715563	FJFNCDIWIXLVNH-UWVGGRQHSA-N	197.278	1.487	0	50	ADAA	
Cc1cc(C)c(NN)c(C)c1	153201	PVKZANLHDRKRQR-UHFFFAOYSA-N	150.225	1.897	0	50	ADAA	in-vitro
Cc1ccc(-n2cnnn2)cc1Cl	275915	NKKKIAZDUPTSKG-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	
CO[C@@H]1OC(=O)c2ccccc21	334315	OIIJJGAFRGJQSQ-SECBINFHSA-N	164.160	1.502	0	50	ADAA	in-vitro
Cc1cc(C)c(N)cc1N	406329	DCSSXQMBIGEQGN-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	
Cc1ccncc1	967366	FKNQCJSGGFJEIZ-UHFFFAOYSA-N	93.129	1.390	0	50	ADAA	in-vivo
C[C@H](Cc1ccccc1)NC(N)=O	1620955	MINRAHHYKBIQPJ-MRVPVSSYSA-N	178.235	1.286	0	50	ADAA	
Cc1cscn1	1675771	QMHIMXFNBOYPND-UHFFFAOYSA-N	99.158	1.452	0	50	ADAA	endogenous,in-man
CCC[C@@H](C)CO	1693356	PFNHSEQQEPMLNI-ZCFIWIBFSA-N	102.177	1.415	0	50	ADAA	
CCOC(=O)c1c(C)[nH]c(C=O)c1C	1729614	GDISALBEIGGPER-UHFFFAOYSA-N	195.218	1.621	0	50	ADAA	in-vitro
CC1(C)NCCS1	2560512	SNPQRYOQWLOTFA-UHFFFAOYSA-N	117.217	1.059	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C(C)=CC(=O)O[C@@H]1C	4612825	BTBXQESVZJMYGU-APPZFPTMSA-N	198.218	1.057	0	50	ADAA	
C=Cc1ccccc1CO	6158564	UXOFRFPVWFJROK-UHFFFAOYSA-N	134.178	1.822	0	50	ADAA	
CCC(CC)(CO)CNC	19091437	HPXWURQTDWCKPJ-UHFFFAOYSA-N	145.246	1.005	0	50	ADAA	in-vitro
N[C@H]1COCO[C@@H]1c1ccccc1	34108666	KNURWXWPWSONGI-VHSXEESVSA-N	179.219	1.059	0	50	ADAA	
OC[C@@]12CC=CC[C@@]1(CO)CCCC2	34195573	JHWRQMMJOMOURG-RYUDHWBXSA-N	196.290	1.868	0	50	ADAA	
NCc1cccc2cn[nH]c12	36533300	UWIMEIMWBMQVMW-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
Cn1nc(N)c2ccc(Cl)nc21	38339241	VVSSTMLVQAUZMC-UHFFFAOYSA-N	182.614	1.204	0	50	ADAA	
CC(C)(C)NS(=O)(=O)C1(C)CC1	38530111	FVVKCIUZDXQPKF-UHFFFAOYSA-N	191.296	1.257	0	50	ADAA	
CCc1nc([C@@H]2CCCNC2)no1	57218515	AAOLTPFNNDEBDV-SSDOTTSWSA-N	181.239	1.099	0	50	ADAA	
Cc1ccc2onc(N)c2c1	60051160	GNWQLQVKOQHMPF-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
COC(=O)c1cc(O)cc(C)c1C	118628542	WSCICVKOCLOHGM-UHFFFAOYSA-N	180.203	1.796	0	50	ADAA	
CCOC(OCC)c1cnco1	142953556	XRMACLJEBLOSGG-UHFFFAOYSA-N	171.196	1.746	0	50	ADAA	
C[C@H](Nc1ncc(F)cn1)C1CC1	158593323	GHGDLBOCDBHEIO-LURJTMIESA-N	181.214	1.826	0	50	ADAA	
Brc1cn(C2CC2)nn1	238036395	SXOIDOPBRYHMQI-UHFFFAOYSA-N	188.028	1.376	0	50	ADAA	
CC/C=C/C(=O)NCc1nccs1	388371418	XMZBXKDSPRETKB-ONEGZZNKSA-N	196.275	1.726	0	50	ADAA	
CO[C@@H]1CCC[C@@]12CCCNC2	687372870	VUHPAQGSWVKZQE-ZJUUUORDSA-N	169.268	1.555	0	50	ADAA	
CP(C)(=O)c1ccnc(Cl)c1	1857781395	OESQMIUEZDGGJC-UHFFFAOYSA-N	189.582	1.983	0	50	ADAA	
Cc1cc(=O)n(C)c2ccccc12	32147	CEONKCOBRZOYJS-UHFFFAOYSA-N	173.215	1.847	0	50	ADAA	biogenic,in-vivo
Nc1cccc(/C=C/C(=O)O)c1	80855	JNXMJSYJCFTLJB-SNAWJCMRSA-N	163.176	1.367	0	50	ADAA	in-vitro
Nc1ncnc2cccc(F)c12	111767	KKLLTCMELJRTDI-UHFFFAOYSA-N	163.155	1.351	0	50	ADAA	in-vitro
O=C(O)CCC(=O)c1ccc(F)cc1	128838	WUYWHIAAQYQKPP-UHFFFAOYSA-N	196.177	1.873	0	50	ADAA	in-vitro
C[C@@H]1CCCN(CCCN)C1	2013389	ADIQUBKLXXCKLT-SECBINFHSA-N	156.273	1.067	0	50	ADAA	in-vitro
Cc1cc(F)cc(C(N)=O)c1	2243223	LKMYINWONMOKMN-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	
O=C1CCN(c2ccccc2F)CC1	2559722	VXTRVLMTMGCKIE-UHFFFAOYSA-N	193.221	1.995	0	50	ADAA	in-vitro
CCOc1cccc(C(N)=S)c1	2641096	LXXDVDKIORLFFH-UHFFFAOYSA-N	181.260	1.720	0	50	ADAA	
Cc1cc([C@@H]2CCCN2C)on1	3786099	ILLGYRJAYAAAEW-QMMMGPOBSA-N	166.224	1.750	0	50	ADAA	in-vitro
CSc1nc(Cl)ns1	4290468	SKCVFIBEIGHQTK-UHFFFAOYSA-N	166.658	1.913	0	50	ADAA	
CN(C)CCCn1cccc1C=O	4989904	CXHRNLNKUUWZGS-UHFFFAOYSA-N	180.251	1.252	0	50	ADAA	
COCCOc1cccc(C=O)c1	6678450	RCERKBSPVRUVQL-UHFFFAOYSA-N	180.203	1.524	0	50	ADAA	in-vitro
OC[C@H]1CCCN1Cc1cccs1	11727369	TWLUJHMOCFRJRG-SECBINFHSA-N	197.303	1.705	0	50	ADAA	
Clc1cnc(Cl)nc1	21298678	CEJAHXLRNZJPQH-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
CSc1ncc(F)c(Cl)n1	34723228	UQWYZGXKPJZPLU-UHFFFAOYSA-N	178.619	1.991	0	50	ADAA	in-vitro
O=C(O)c1cnc(C2CC2)s1	36930129	CMLJGFNWFOWZBQ-UHFFFAOYSA-N	169.205	1.719	0	50	ADAA	in-vitro
O=COCCCC[C@H]1CCCO1	45027770	JKAHCWHBNXPVBN-VIFPVBQESA-N	172.224	1.509	0	50	ADAA	
Clc1nc(Cl)c2c(n1)COC2	51943248	WRAAHQVXMZLMQR-UHFFFAOYSA-N	191.017	1.814	0	50	ADAA	in-vitro
COc1ncc(N)cc1C(F)(F)F	90555791	AHFNQSHZCUHVFS-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
O=Cc1cnc(F)cc1Cl	91297644	XMZOOEPMKPIEIQ-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
CC1=[N+](C)C(C)(C)N([O])C1(C)C	103580610	ZIJCJPXMAUWTHN-UHFFFAOYSA-N	170.256	1.265	0	50	ADAA	
NC(=O)c1cccc(N2CCCC2)c1	116066555	XQFAFLHAXWKROK-UHFFFAOYSA-N	190.246	1.386	0	50	ADAA	
C[Si](C)(C)c1nccs1	169743141	VJCHUDDPWPQOLH-UHFFFAOYSA-N	157.314	1.688	0	50	ADAA	in-vitro
O=Cc1c(F)cccc1-n1cccn1	236151888	ZGCINAZFPYHCLW-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	
COc1nc(C=O)c(C)cc1C	238373629	BGWDZLFOJIYEKB-UHFFFAOYSA-N	165.192	1.520	0	50	ADAA	in-vitro
Fc1c[nH]c2nc(Cl)ncc12	238567044	BSWOAFDHSXXNQU-UHFFFAOYSA-N	171.562	1.750	0	50	ADAA	in-vitro
NC[C@@H]1CCCC2(CC2)C1	238568841	CHBCKTJIEQBTOW-MRVPVSSYSA-N	139.242	1.916	0	50	ADAA	
Oc1ccc2cn[nH]c2c1F	238672691	XMTPILWRSOYRJS-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	
CCc1cc(N)sc1C(=O)OC	259797656	JLBPMKJIVVPRPW-UHFFFAOYSA-N	185.248	1.679	0	50	ADAA	
C[C@@]1(F)CNC[C@@]1(C)Br	1857782910	BIFXHOYYLWGFJB-PHDIDXHHSA-N	196.063	1.471	0	50	ADAA	
COc1cc(C)c(C(=O)O)c(OC)c1	393056	FRBJDEWCBGUODU-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	biogenic,in-vitro
O=c1[nH]c2ccc(Cl)cc2c(=O)o1	404325	MYQFJMYJVJRSGP-UHFFFAOYSA-N	197.577	1.135	0	50	ADAA	in-vitro
CCOc1ccc(C(N)=O)cc1	409273	AZEIRPAUJXANCS-UHFFFAOYSA-N	165.192	1.184	0	50	ADAA	in-vitro
Cn1c(S)nnc1-c1ccccn1	2536729	GBDMGESUVCCARA-UHFFFAOYSA-N	192.247	1.166	0	50	ADAA	in-vitro
CC(=O)c1cc(Cl)c(=O)oc1C	3075342	CWSYLGFOIWPRPC-UHFFFAOYSA-N	186.594	1.804	0	50	ADAA	
C1CC[C@@H]([C@@H]2CCCO2)NC1	3734715	PJAGHHVZXCREQH-IUCAKERBSA-N	155.241	1.308	0	50	ADAA	in-vitro
CN[C@H](C(C)=O)c1ccccc1	5883764	LNLNWQQWSFMHBW-SNVBAGLBSA-N	163.220	1.536	0	50	ADAA	
Cc1nccn1-c1ccccc1N	12370669	LLSZMUSXQITSSJ-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	in-vitro
COc1ccc(O)cc1C(=O)O	13481458	FXMQSVMVTHLCSF-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	in-vitro
Cc1ccc(C2(CN)CC2)cc1	13495651	NMULNYCSMVQQFN-UHFFFAOYSA-N	161.248	1.985	0	50	ADAA	in-vitro
O[C@H]1COCc2ccccc21	20972020	IXFIRBDJVKBOFO-VIFPVBQESA-N	150.177	1.250	0	50	ADAA	
CCOC(=O)[C@H]1CCC[C@H](O)C1	33637268	BGAOLPQGOBDXBH-YUMQZZPRSA-N	172.224	1.101	0	50	ADAA	in-vitro
Cn1ccc(Br)n1	34411984	ZGEVJEQMVRIEPX-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
Nc1c(F)cnc(Cl)c1N	72482142	PSULFTVHYISNAH-UHFFFAOYSA-N	161.567	1.039	0	50	ADAA	in-vitro
CNCCCCNC[C@@H]1C[C@@H]1C	167565665	QRVYPWDPWFXDQE-UWVGGRQHSA-N	170.300	1.232	0	50	ADAA	
C[Si](C)(C)/C=C\CO	169829433	BRTBTJVSPJZQIT-XQRVVYSFSA-N	130.263	1.412	0	50	ADAA	
N[C@H]1CCc2cc(O)cc(F)c21	211710695	NRXRCMFFBMSROQ-QMMMGPOBSA-N	167.183	1.477	0	50	ADAA	
COc1cc(C)cc(CCNC=O)c1	223353800	BTKRDOOFTMEGEJ-UHFFFAOYSA-N	193.246	1.292	0	50	ADAA	
CC(=O)Nc1cc(N)ccc1C	152510	UAZGSMMESOKKQZ-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	
C/C=C(\C)C(=O)O	897443	UIERETOOQGIECD-ONEGZZNKSA-N	100.117	1.037	0	50	ADAA	endogenous,in-man
Cc1nc(C(=O)O)c(C(F)(F)F)o1	1494937	CPJRDBNLRNFKFI-UHFFFAOYSA-N	195.096	1.700	0	50	ADAA	in-vitro
COc1cc(O)cc(OC)c1O	1681321	GXAVBFNRWXCOPY-UHFFFAOYSA-N	170.164	1.115	0	50	ADAA	in-vitro
Cc1cc(=O)c2c(o1)CCCC2	4800914	YZYTUKCUCAZYHF-UHFFFAOYSA-N	164.204	1.827	0	50	ADAA	
COc1cc(C(=O)O)cc(C(=O)O)c1	5018347	POSMIIJADZKUPL-UHFFFAOYSA-N	196.158	1.092	0	50	ADAA	in-vitro
CCN1C(=O)COc2cc(N)ccc21	11757330	JGZOPAFCIFAFAR-UHFFFAOYSA-N	192.218	1.014	0	50	ADAA	in-vitro
CCN(CC)c1cc(Cl)ncn1	15021389	RMAAMMALNLYICW-UHFFFAOYSA-N	185.658	1.976	0	50	ADAA	in-vitro
Nc1c(O)cccc1F	16158906	QOZLOYKAFDTQNU-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	
COc1ccc(CSC(=N)N)cc1	17002865	UZINFBQPZVMBMA-UHFFFAOYSA-N	196.275	1.822	0	50	ADAA	in-vivo
Cc1ccc(NC(=O)CN)c(F)c1	19093221	QWBRCHHQVZQHMI-UHFFFAOYSA-N	182.198	1.031	0	50	ADAA	in-vitro
CCCOc1ccccc1CCN	37720497	RIOAQSIIMGNKRX-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
NCCc1cc(Cl)ccc1F	44248956	FFISIJAJEXYYNZ-UHFFFAOYSA-N	173.618	1.980	0	50	ADAA	
CCOC(=O)c1[nH]ccc1F	45800829	XKAWEJUJIOUTRS-UHFFFAOYSA-N	157.144	1.331	0	50	ADAA	
O=C(O)c1nc2[nH]ccc2cc1Cl	66054286	KYRXBSCLEZDMMP-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CCOc1c(C)cccc1N	74937738	WGBOMTKEAQCJGW-UHFFFAOYSA-N	151.209	1.976	0	50	ADAA	in-vitro
Cc1c2cc(N)ccc2nn1C	95628487	IEKUCYHCKZEAAC-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
c1ccc(OCC2CNC2)cc1	118584238	LBLNHECECZRKOS-UHFFFAOYSA-N	163.220	1.285	0	50	ADAA	in-vitro
CC(C)OC(=O)C[C@@H](N)C(C)C	129313457	OOPOLNQHNIOTNP-MRVPVSSYSA-N	173.256	1.311	0	50	ADAA	
O[C@@H]1Cc2ccc(Cl)cc2C1	168101834	GJASWIDTSFDSIH-SECBINFHSA-N	168.623	1.800	0	50	ADAA	
O=C(O)c1ccc(Cn2cccn2)o1	169616135	FZCNKLLKDQIBAZ-UHFFFAOYSA-N	192.174	1.223	0	50	ADAA	in-vitro
O=C(O)C1(CCN2CCCCC2)CC1	214905836	GXYQIOKKUJGSLY-UHFFFAOYSA-N	197.278	1.727	0	50	ADAA	
O=[S@@](O)C1CCC(F)(F)CC1	215883765	RQCOLWYUXCJDOE-UHFFFAOYSA-N	184.207	1.786	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1O	238687120	TVGCUGDKKSUOOU-QEYWKRMJSA-N	198.262	1.648	0	50	ADAA	
Cc1nnc(-c2cccc(C=O)c2)o1	306538290	JOIAIKWVUPTAQI-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	
CC1(Cn2cc(CCO)nn2)CCC1	308588849	UFGKZMKXWLRWTR-UHFFFAOYSA-N	195.266	1.003	0	50	ADAA	
COC1CN(Cc2ccncc2F)C1	334794088	QQFLYNJHFUCESS-UHFFFAOYSA-N	196.225	1.051	0	50	ADAA	
O=C(NCC1CC1)[C@@H]1C[C@H]2CC[C@H]1C2	630344153	JYEUOJLZBKUMNT-GARJFASQSA-N	193.290	1.949	0	50	ADAA	
CC(C)NCc1c(F)cncc1F	685945918	GDOLUSWLLWEOQU-UHFFFAOYSA-N	186.205	1.858	0	50	ADAA	
CNC(=O)CC[C@@H]1C[C@@H](C)N(C)[C@H]1C	1875321509	KZYFXLVPBSOYEJ-KXUCPTDWSA-N	198.310	1.241	0	50	ADAA	
CN(C)C(=O)c1ccccc1	156874	IMNDHOCGZLYMRO-UHFFFAOYSA-N	149.193	1.388	0	50	ADAA	
Cc1nn(C)c2sc(C(=O)O)cc12	158973	QRANSYHQSVJLHX-UHFFFAOYSA-N	196.231	1.641	0	50	ADAA	in-vitro
Nc1ccccc1-n1cccn1	161845	UIYKQBXRFZCXFX-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
COc1ccccc1CCO	406924	XLDRDNQLEMMNNH-UHFFFAOYSA-N	152.193	1.230	0	50	ADAA	in-vitro
CNC(=O)c1cc(Cl)ccc1OC	443544	HQBVSMNWTLFEKD-UHFFFAOYSA-N	199.637	1.708	0	50	ADAA	
O=C(O)c1cccc(F)c1O	1701210	GFHCXVJXSLGRJR-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
O=S(=O)(CF)c1ccccc1	2556925	DENHPZASLKBBHA-UHFFFAOYSA-N	174.196	1.387	0	50	ADAA	in-vitro
COC(=O)c1ccc2cc[nH]c2c1	2558204	AYYOZKHMSABVRP-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	in-vitro
CC(C)(C)c1cnc[nH]1	3593990	ULKZTFQDSPKNMV-UHFFFAOYSA-N	124.187	1.707	0	50	ADAA	in-vitro
C[C@H](CN1CCCCC1)C(=O)O	3882884	FNXJEHJSDJHSFC-MRVPVSSYSA-N	171.240	1.193	0	50	ADAA	in-vitro
O=Cc1ccc2nccn2c1	4277346	VDWYLKPRUHCLAW-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
COc1cccc(OCC(=N)N)c1	4384375	XGMBNYJZJKRHOQ-UHFFFAOYSA-N	180.207	1.010	0	50	ADAA	in-vitro
OCCc1ccc2ccccc2n1	13209082	VPDAGUVEZGEHJJ-UHFFFAOYSA-N	173.215	1.770	0	50	ADAA	
NC(=O)/C=C\c1ccccc1	13533964	APEJMQOBVMLION-SREVYHEPSA-N	147.177	1.185	0	50	ADAA	biogenic,in-vitro
Cc1ccc(OCC(=N)N)cc1	16648157	GNNCNKKBHNXZED-UHFFFAOYSA-N	164.208	1.310	0	50	ADAA	
C1C2CC3CC1CC(C2)N3	32297134	ZLSDEVRDASOICE-UHFFFAOYSA-N	137.226	1.537	0	50	ADAA	in-vitro
c1cc2ncsc2cn1	34342599	FHIMYVFGWKCROK-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	in-vitro
Cc1cnc(C(=O)O)c(C)c1	34552834	CRQQOEOERUUJFO-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	
CCOC(=N)C(C)C	37928006	ZXZQXWVPGASIQP-UHFFFAOYSA-N	115.176	1.656	0	50	ADAA	
NC1(C(F)(F)F)CCCC1	44831084	MPDSDDJKOGFRGV-UHFFFAOYSA-N	153.147	1.820	0	50	ADAA	in-vitro
CCOc1ccc(CC(=O)O)nc1	71863891	JTAORGBESRGYTR-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
CCOC(=O)C1[C@@H]2CC(F)(F)C[C@@H]12	100768751	ANIVYGYORPAKNM-PHDIDXHHSA-N	190.189	1.841	0	50	ADAA	in-vitro
O=C1CCC2(CCN1)CC2	166731672	DVNJLIQLKIJXLD-UHFFFAOYSA-N	139.198	1.067	0	50	ADAA	
C[C@H](C[C@@H](O)C(=N)N)CC(C)(C)C	216001475	XKOYRINHYXCTFX-HTQZYQBOSA-N	186.299	1.746	0	50	ADAA	
O=C1CC2(CCC3(CC2)OCCO3)C1	238617328	UJDRCIGJTJWCOX-UHFFFAOYSA-N	196.246	1.653	0	50	ADAA	
C[C@H]1CC(=O)c2ncccc2C1	1857782991	HSOUAEOVKXZLGM-SSDOTTSWSA-N	161.204	1.847	0	50	ADAA	
COCc1nc([C@H]2CC2(C)C)n[nH]1	1875279648	NRYFVTZWEQZZMS-ZCFIWIBFSA-N	181.239	1.465	0	50	ADAA	
Cc1nc2ccccc2nc1C=O	85258	AZIGGTBMCCWNPW-UHFFFAOYSA-N	172.187	1.751	0	50	ADAA	biogenic,in-vitro
Cc1cc(Cl)cc(N)c1N	1433101	JCNVBPMFGXBWOI-UHFFFAOYSA-N	156.616	1.813	0	50	ADAA	in-vitro
CNCCC(=O)c1ccccc1	1700288	CAIKBWLFBLRPJU-UHFFFAOYSA-N	163.220	1.479	0	50	ADAA	in-vitro
CC(=O)OC[C@H](C)CCC(=O)O	1718833	OCLVCORVKBNFRN-ZCFIWIBFSA-N	174.196	1.050	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1Cc2ccccc2N1	2512943	KISPUTPAKVZNBI-SNVBAGLBSA-N	191.230	1.586	0	50	ADAA	in-vitro
CCCC[C@H](O)C(=O)OCC	3861647	MRYSSTRVUMCKKB-ZETCQYMHSA-N	160.213	1.101	0	50	ADAA	in-vitro
Oc1ccc2c(c1)NCCO2	4959769	HWWIVWKTKZAORO-UHFFFAOYSA-N	151.165	1.197	0	50	ADAA	in-vitro
CCCn1nnc2ccccc21	5311330	KMHKYOIGRHFJBP-UHFFFAOYSA-N	161.208	1.841	0	50	ADAA	
Nc1cc(Cl)ccc1CO	6862918	MUDGPJDWJIFUDB-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	
COc1ccc([S@](C)=O)cc1	13513615	XSFFUNMJITWEEA-LLVKDONJSA-N	170.233	1.433	0	50	ADAA	
NNC1CCCCCC1	19401378	NZBWCDZDVBWHOD-UHFFFAOYSA-N	128.219	1.173	0	50	ADAA	in-vitro
CN1CCN(Cc2ccco2)CC1	19537237	LWGSJFVSHKGMNI-UHFFFAOYSA-N	180.251	1.027	0	50	ADAA	
O=C(O)[C@H]1CNc2ccccc2C1	26899054	INRNDFZVAKDYFY-MRVPVSSYSA-N	177.203	1.355	0	50	ADAA	in-vitro
O=C1COCc2ccccc2N1	34754480	PBQINQSJWPGZAX-UHFFFAOYSA-N	163.176	1.155	0	50	ADAA	
CCOC(=O)[C@@H](C)C(=O)C(C)(C)C	39389465	OXHBIQUYDSLUAH-ZETCQYMHSA-N	186.251	1.801	0	50	ADAA	
O[C@H]1[C@H]2CC[C@H]2[C@@H]2C[C@H]12	71785327	FZONAWCJWIMFPG-LQOSVEJXSA-N	124.183	1.023	0	50	ADAA	
NCc1ccc(OC2COC2)c(F)c1	71792148	HNMCWMUWIILISZ-UHFFFAOYSA-N	197.209	1.062	0	50	ADAA	
CC(=O)CC(=O)C1CCC1	72194354	HKRKQPSKAPDZLT-UHFFFAOYSA-N	140.182	1.335	0	50	ADAA	in-vitro
O=C(O)c1csc2c1CCOC2	91297103	OPMGBYIAUZTFHQ-UHFFFAOYSA-N	184.216	1.519	0	50	ADAA	in-vitro
OC[C@H]1CNC[C@H]1c1ccccc1F	98089103	IXXLXWFGKFQIDH-PSASIEDQSA-N	195.237	1.121	0	50	ADAA	
COC(=O)[C@H]1C[C@H]2CC[C@H]1C2	100051498	BWGIKEUGPCOETD-FXQIFTODSA-N	154.209	1.596	0	50	ADAA	in-vitro
CSc1nnc(Cl)s1	196140830	OWUIGBYCAOWIRE-UHFFFAOYSA-N	166.658	1.913	0	50	ADAA	
CCN[C@@H]1CCC=CCC[C@@H]1O	224490641	YFKFCUULKQRIKK-ZJUUUORDSA-N	169.268	1.456	0	50	ADAA	
COC(=O)c1cnn2cccc(F)c12	252487714	IAJNMQKICSFNKH-UHFFFAOYSA-N	194.165	1.260	0	50	ADAA	
O=C1NCC[C@@H]1Oc1ccccc1F	336126457	XKOGECWYDWGLIY-VIFPVBQESA-N	195.193	1.093	0	50	ADAA	
NC[C@@H]1CC2(CO1)CC(F)(F)C2	1857782259	ZFLHHQJBKICSIL-LURJTMIESA-N	177.194	1.150	0	50	ADAA	
CC(C)Sc1nnc(N)s1	17831	QCMMKDSALYWVRF-UHFFFAOYSA-N	175.282	1.621	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCc2ccccc2N1	128484	ACEPYLDNGYGKDY-SNVBAGLBSA-N	191.230	1.586	0	50	ADAA	in-vitro
COc1ccc(O)c(C(=O)O)c1	157039	IZZIWIAOVZOBLF-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	in-man
Nc1ccccc1N1CCCC1	532010	BFPUBGCFJMIZDF-UHFFFAOYSA-N	162.236	1.869	0	50	ADAA	in-vitro
C=C/C=C/C	1699364	PMJHHCWVYXUKFD-SNAWJCMRSA-N	68.119	1.749	0	50	ADAA	in-vitro
COc1ccc(O)c(F)c1F	2382173	CKKAZWYLHGNVDZ-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
COc1ncccc1F	2383953	VOXFISDIRIAWCW-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
c1ccc(C[C@H]2CCCN2)nc1	2534015	HAPUOOBIEAPWAZ-SNVBAGLBSA-N	162.236	1.376	0	50	ADAA	
OCc1ccc2[nH]ccc2c1	2577865	ZSHFWQNPJMUBQU-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	in-vitro
O=Cc1c[nH]nc1-c1ccccc1	4576328	OCCFXKQCKSLEII-UHFFFAOYSA-N	172.187	1.889	0	50	ADAA	
CC1(C)CC(=O)CC(C)(C)O1	17419135	NOGFHTGYPKWWRX-UHFFFAOYSA-N	156.225	1.923	0	50	ADAA	
CC(C)C[C@@H](O)[C@H](C(=O)O)C(C)C	22204011	OQOYIYMXOSYXMN-RKDXNWHRSA-N	188.267	1.750	0	50	ADAA	
Nc1cc(Cl)ccc1-c1nnn[nH]1	31351538	KKTZHFZXGZLTLZ-UHFFFAOYSA-N	195.613	1.102	0	50	ADAA	in-vitro
O=C(c1ccccc1)C1COCOC1	33805428	CGDFUIJLIZDUCG-UHFFFAOYSA-N	192.214	1.490	0	50	ADAA	
O=C(O)[C@H]1CC[C@H](C(F)(F)F)NC1	36855392	DGKCYZIRPSURQY-CRCLSJGQSA-N	197.156	1.002	0	50	ADAA	
Cn1ccc2ccc(N)cc21	37222421	MTZOSTDWLSSPHA-UHFFFAOYSA-N	146.193	1.761	0	50	ADAA	in-vitro
CNc1ccncc1Br	39120796	CDKSEZAZZNDVCY-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O=S=Nc1ccccc1F	39251596	KNBYRWXVCCCYLZ-UHFFFAOYSA-N	157.169	1.854	0	50	ADAA	
Brc1ccn2nccc2n1	64033446	DIYTVASYDOBYQA-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CC(=O)N1C[C@@H](C)Oc2ccccc21	71405240	FJSMUNNRYXPDCA-MRVPVSSYSA-N	191.230	1.820	0	50	ADAA	
Cc1ccnc(-c2ncc[nH]2)c1	82643835	PTKORGPVBNEKSX-UHFFFAOYSA-N	159.192	1.780	0	50	ADAA	
Cc1cccc(C)c1N1CCNC1=N	96028151	YTAPFAHEODRGDR-UHFFFAOYSA-N	189.262	1.648	0	50	ADAA	
C[C@@]1(O)C[C@H]2CC[C@H]1C2	100299451	QBAQBGVSOIIKBF-BIIVOSGPSA-N	126.199	1.557	0	50	ADAA	
OCC1[C@H]2CCCC[C@H]12	136283878	GZLMTRILKYKTOK-BQBZGAKWSA-N	126.199	1.415	0	50	ADAA	
N[C@H]1CC[C@H]1C1CCC1	161660582	FCDCYVAHYWSBAR-YUMQZZPRSA-N	125.215	1.524	0	50	ADAA	in-vitro
OCCCc1cn(CCC2CC2)nn1	163594425	UFOOAGLEOOLSOI-UHFFFAOYSA-N	195.266	1.003	0	50	ADAA	
Fc1cccc(N2CC(F)(F)C2)n1	169725402	IMRPZPOKJAFGGE-UHFFFAOYSA-N	188.152	1.676	0	50	ADAA	
CC(C)(CC[C@H]1CCNC1)C(=O)O	216017988	GUJZKPNEILOXJM-QMMMGPOBSA-N	185.267	1.487	0	50	ADAA	
CCCC[C@@H](CC)[C@H]1NC(=O)NC1=O	238210023	PYBXKONSLVMNPE-HTQZYQBOSA-N	198.266	1.411	0	50	ADAA	
N[C@H](c1ccccn1)c1cscn1	306803292	VTZMMJPVFYJXRY-SECBINFHSA-N	191.259	1.586	0	50	ADAA	
Cn1cc(CC(=O)O)c2ccccc21	269790	NAIPEFIYIQFVFC-UHFFFAOYSA-N	189.214	1.805	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1CO	341084	SQNWBFUAFUQJNU-UHFFFAOYSA-N	166.176	1.000	0	50	ADAA	in-vitro
C[C@@H](Oc1ccc(O)cc1)C(=O)O	389527	AQIHDXGKQHFBNW-ZCFIWIBFSA-N	182.175	1.244	0	50	ADAA	in-vitro
COc1cccc(OC)c1CCO	398761	BNHFYUPFTLMEDW-UHFFFAOYSA-N	182.219	1.239	0	50	ADAA	
Nc1c(F)cc(C(=O)O)cc1F	1721817	MJHZRTJMDQYAHN-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
CCn1ncc([C@@H](C)N)c1C	2558417	DNLQBUDAUQRNQA-ZCFIWIBFSA-N	153.229	1.231	0	50	ADAA	
O=c1[nH]c2c(Cl)cccc2c(=O)o1	3866544	ORYNBDLURYDZFM-UHFFFAOYSA-N	197.577	1.135	0	50	ADAA	in-vitro
C/C=C\C(=O)O[C@@H](C)COCCC	4530939	CWQGZCDGEMKQAA-RNEXMXFGSA-N	186.251	1.921	0	50	ADAA	
C/C(=C\C(N)=O)C(C)(C)C	4742574	IVZXTSKOMNRMCD-AATRIKPKSA-N	141.214	1.464	0	50	ADAA	in-vitro
Clc1cccc2c1NCCNC2	12649186	LHFVXYGUIKBUII-UHFFFAOYSA-N	182.654	1.855	0	50	ADAA	in-vitro
C[C@H](c1ccccn1)N1CCNCC1	22867489	DIXGJFCTPBJAFG-SNVBAGLBSA-N	191.278	1.048	0	50	ADAA	in-vitro
Cn1ncc2c(O)cccc21	36533270	FMTRKWLCVGCOIB-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	in-vitro
Nc1nc(Cl)ccc1O	39051245	QINLAVASMOFTPB-UHFFFAOYSA-N	144.561	1.023	0	50	ADAA	in-vitro
O=C(O)c1ncn2ccsc12	39058687	XBZRHXNVJONYJT-UHFFFAOYSA-N	168.177	1.094	0	50	ADAA	
COc1ncc(Cl)cc1N	39135504	YOVZLBYUUJGCEB-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
OCC12CCC(CC1)CC2	39225900	HNFOXZBCUXJBJM-UHFFFAOYSA-N	140.226	1.949	0	50	ADAA	
CC1(C(=O)O)CCC1	39279501	GCZGQVRHZLOCDD-UHFFFAOYSA-N	114.144	1.261	0	50	ADAA	in-vitro
CCOC(=O)C1(C)CCC(N)CC1	115741479	VCCAYWSDFKIZEF-UHFFFAOYSA-N	185.267	1.457	0	50	ADAA	
NC[C@@H]1OCCc2sc(F)cc21	117868733	SAADYZLXEVGUKG-LURJTMIESA-N	187.239	1.460	0	50	ADAA	in-vitro
C[C@@](N)(CO)Cc1ccc(F)cc1	161364992	XTIZZBWUKPANHA-JTQLQIEISA-N	183.226	1.078	0	50	ADAA	in-vitro
c1ccc2c(c1)OC[C@]21CCCNC1	213404406	CCHMPRNFMPWBRL-GFCCVEGCSA-N	189.258	1.700	0	50	ADAA	
Oc1c(F)ccnc1Cl	238724152	QVGIUOWWUSXAMF-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	
CC(=O)OC[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C	254392086	OOLNWDDAWUWWTK-NEPJDUFXSA-N	184.235	1.363	0	50	ADAA	
N[C@H]1CC[C@H](NC2CCOCC2)CC1	255189545	QNXAATZWOYDOLU-MGCOHNPYSA-N	198.310	1.025	0	50	ADAA	
Cc1ccc2c(c1)OC[C@H]([C@H](C)N)C2	675063723	MGVGKKJFBWKTDV-GXSJLCMTSA-N	191.274	1.893	0	50	ADAA	
CC[C@]1(C)COCC[C@@H]1N	1535647497	GSJZROUAFJPJQC-JGVFFNPUSA-N	143.230	1.150	0	50	ADAA	
CCn1ncc(Cl)c(Cl)c1=O	39500	HUBYCKLNOVDZDN-UHFFFAOYSA-N	193.033	1.570	0	50	ADAA	
CC(=O)Nc1ccc(F)cc1	145421	JHEFOJNPLXSWNZ-UHFFFAOYSA-N	153.156	1.784	0	50	ADAA	in-vitro
OCC1CCCC1	1674839	ISQVBYGGNVVVHB-UHFFFAOYSA-N	100.161	1.169	0	50	ADAA	in-vitro,metabolite
COc1cnnc(OC)c1Cl	1713799	JENLSRFHOWBFHR-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	in-vitro
CCCCCCNC	2009340	XJINZNWPEQMMBV-UHFFFAOYSA-N	115.220	1.786	0	50	ADAA	in-vitro
CC(C)CCO[N+](=O)[O-]	2034832	NTHGIYFSMNNHSC-UHFFFAOYSA-N	133.147	1.241	0	50	ADAA	
CCC[C@@H](C)C(=O)OC	2384645	ZTULNMNIVVMLIU-ZCFIWIBFSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
CC(=O)c1ccc(C=O)cc1	2389314	KTFKRVMXIVSARW-UHFFFAOYSA-N	148.161	1.702	0	50	ADAA	
Cc1nn(C)cc1Br	2571611	UESOBPUTZLYSGI-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
Cc1ccc(C)c(N)c1	3860836	VOWZNBNDMFLQGM-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	in-vivo
O=Cc1ccc(Cn2cncn2)cc1	4277407	XEPIORKIFKJATD-UHFFFAOYSA-N	187.202	1.139	0	50	ADAA	in-vitro
NC[C@H]1CCCN2CCCC[C@@H]12	4342787	WSBDCEJEINRUML-ZJUUUORDSA-N	168.284	1.210	0	50	ADAA	
CCOC(=O)CSc1ccccn1	6698756	HSXSCFBUTNCJFR-UHFFFAOYSA-N	197.259	1.737	0	50	ADAA	
COC(=O)c1ccc2c(c1)CCC2	9280670	QMBOGHRCVUZBIR-UHFFFAOYSA-N	176.215	1.962	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C(C)C)[nH]n1	12359079	ILTUMWMASHHTOQ-UHFFFAOYSA-N	182.223	1.710	0	50	ADAA	in-vitro
O=C(O)c1c[nH]c2ncccc12	12955868	KYBIRFFGAIFLPM-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
COC(=O)COc1ccccc1C	15423304	OMAUDUHRMMRHBV-UHFFFAOYSA-N	180.203	1.547	0	50	ADAA	
O=c1ccc2cc(Cl)cnc2[nH]1	34349069	IYWRHKRVRGDEMY-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
Cc1n[nH]c2cc(O)ccc12	36377918	WTNPPQUZRFSUQF-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
OCc1cc(Cl)c(F)cn1	38538120	VYGKQYHESCOCGJ-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	
CC(C)NCCNC(C)(C)C	39712277	ALMJZLRAQFQUAS-UHFFFAOYSA-N	158.289	1.373	0	50	ADAA	
COC(=O)c1ccc(F)c(C(C)=O)c1	75844560	UUACGIJGQLBVJL-UHFFFAOYSA-N	196.177	1.815	0	50	ADAA	
CC(=O)c1c[nH]c2ncnc(Cl)c12	90756328	KXOFBMPFLUKIJL-UHFFFAOYSA-N	195.609	1.814	0	50	ADAA	
Cn1cnc(C2CC2)c1	95743231	WSMJRGQWZDXEJO-UHFFFAOYSA-N	122.171	1.298	0	50	ADAA	
Oc1cc2cccnc2[nH]1	100042779	PUYPZQKEBDHBLM-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CC1C(=O)[C@@H](C)C[C@H](C)C1=O	100810812	FYGKCPHQIIGXCP-WDSKDSINSA-N	154.209	1.437	0	50	ADAA	
C=C[C@]1(O)C[C@@]2(C)CC[C@H]1C(=O)C2	104301541	NOKXRMNZKTVGOU-LSJOCFKGSA-N	180.247	1.683	0	50	ADAA	
CO[C@@H]1CCC[C@H](O[C@H]2CCNC2)C1	159121502	NXILUPQLOIZMJQ-VWYCJHECSA-N	199.294	1.323	0	50	ADAA	
CC[C@@H]1CNC[C@@H]1N1CCC(C)CC1	160936249	RRFJRMMQCHOATH-NEPJUHHUSA-N	196.338	1.716	0	50	ADAA	
CCC1(CNC(=O)NC(C)C)CC1	226777851	BJTZBMMWJFNABE-UHFFFAOYSA-N	184.283	1.884	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@H]1N1CCCC1=O	725362384	UAPDHYKNQPFDIL-PSASIEDQSA-N	195.262	1.367	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@@H](CC)C1	952884658	JOFOVHLEMYDPGN-BDAKNGLRSA-N	183.251	1.246	0	50	ADAA	
O=C1N[C@@H](c2ccccc2)CO1	143123	QDMNNMIOWVJVLY-MRVPVSSYSA-N	163.176	1.468	0	50	ADAA	in-vitro
O=C(O)Cc1ccsc1	334136	RCNOGGGBSSVMAS-UHFFFAOYSA-N	142.179	1.375	0	50	ADAA	
CCC(=O)c1ccccc1O	391093	KDUWXMIHHIVXER-UHFFFAOYSA-N	150.177	1.985	0	50	ADAA	in-vitro
CC[C@@H](C(N)=O)c1ccccc1	391508	UNFGQCCHVMMMRF-SECBINFHSA-N	163.220	1.666	0	50	ADAA	in-vitro
CSc1nnc(-c2ccncc2)o1	905505	UBCGDHKEHMROQX-UHFFFAOYSA-N	193.231	1.854	0	50	ADAA	
O=C(c1ccccc1)c1ncc[nH]1	1405138	JUVDEAXMLQQRFP-UHFFFAOYSA-N	172.187	1.641	0	50	ADAA	in-vitro
COc1ccc(OC)c(C=O)c1	1693397	AFUKNJHPZAVHGQ-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	in-vitro
O=S1(=O)C=C2CCCC[C@H]21	1705812	NWKWWMJFZDNLOQ-SSDOTTSWSA-N	158.222	1.241	0	50	ADAA	
CC[C@@H](NC)[C@@H](O)c1ccccc1	1998663	ROPFLNLFWBUBCT-MNOVXSKESA-N	179.263	1.718	0	50	ADAA	in-vitro
Fc1ncccc1Br	2526710	KESUTBOSNOHAMK-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
Cc1ccc(F)c(CO)c1F	2574950	KJVZYGDNNUGZKH-UHFFFAOYSA-N	158.147	1.766	0	50	ADAA	in-vitro
COC(=O)c1csc(C)c1	2770045	DSVLFSAWVFGCEJ-UHFFFAOYSA-N	156.206	1.843	0	50	ADAA	in-vitro
O=C1NCCn2ccc3cccc1c32	3628257	QRHVTJIEPZZTNF-UHFFFAOYSA-N	186.214	1.385	0	50	ADAA	
O=C1N=C(O)C(=O)N1c1ccccc1	4207452	AVIPDXGMHBJIGG-UHFFFAOYSA-N	190.158	1.110	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCC[C@@H]1c1ccccc1	5092240	VDEMEKSASUGYHM-NXEZZACHSA-N	191.230	1.217	0	50	ADAA	in-vitro
O=Cc1cncc(Cl)c1	6643293	BCELHNLIYYAOLV-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
NCc1nc(-c2ccccc2F)no1	13997813	RMGPTFMTLZSYSG-UHFFFAOYSA-N	193.181	1.334	0	50	ADAA	in-vitro
CNc1nc(C)cc(Cl)n1	15418424	XNVNMEQYZOCXNK-UHFFFAOYSA-N	157.604	1.480	0	50	ADAA	in-vitro
Cc1c[nH]c(C(=O)O)c1C	26896067	IEOJTKFLLYADNV-UHFFFAOYSA-N	139.154	1.330	0	50	ADAA	in-vitro
OCc1ccc2cn[nH]c2c1	30677756	WZCQPVLAXQMTJO-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	
CC(C)(CO)[C@H](N)c1ccccc1	34115708	JROIRYAZVQTFDW-SNVBAGLBSA-N	179.263	1.705	0	50	ADAA	
c1n[nH]c2c1CCCCC2	38886544	JDFXGSPUTOGATO-UHFFFAOYSA-N	136.198	1.679	0	50	ADAA	
CCCCCCNCCN	38960067	ADKFRZBUXRKWDL-UHFFFAOYSA-N	144.262	1.115	0	50	ADAA	in-vitro
Cc1ccc([C@@H](C)O)nc1	75852901	AFOKUYZVCAVTHF-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	in-vitro
O=C(O)c1cnc2c(O)cccc2c1	83277220	ZANGALOTOWAFFM-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
CC(C)(C)Oc1ccc(C(=O)O)nc1	122757541	ZTRGDTSIOIZIPS-UHFFFAOYSA-N	195.218	1.957	0	50	ADAA	in-vitro
CC[C@H](C)[C@H](OC)C(=O)O	159686105	KLYDNPOWPQIVGF-WDSKDSINSA-N	146.186	1.132	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)O[C@@]12CCCC[C@@H]2C	227199071	YMSZXGHASBDVRT-INTQDDNPSA-N	198.262	1.897	0	50	ADAA	
C=CC(=O)NCC[C@H]1CCCCO1	229982936	UXBWKGOYGJTKAI-SECBINFHSA-N	183.251	1.248	0	50	ADAA	
C=CC(=O)N[C@@H]1CCS[C@H]1C	307535156	QRUZEJOXILOADR-NKWVEPMBSA-N	171.265	1.183	0	50	ADAA	
Cc1cnc(N2CCC[C@H](F)C2)nc1	336480156	VIPFJCQSAMVURQ-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
CC(=O)Nc1ccc2c(c1)OC[C@@H]2N	713771748	LHXFKVKFODJKFW-VIFPVBQESA-N	192.218	1.037	0	50	ADAA	
C=CC(=O)N1CCS[C@H]2CC[C@@H]21	888098049	AETHPLPTYBAHMZ-YUMQZZPRSA-N	183.276	1.279	0	50	ADAA	
CC[C@@H](N)C1(O)CCC(F)(F)CC1	958527955	JGXKBAPZTCOJBO-SSDOTTSWSA-N	193.237	1.664	0	50	ADAA	
C[C@@H]1N=C(N(C)CCC2CC2)N[C@H]1C	1776004817	YJADVENEZXQKLD-IUCAKERBSA-N	195.310	1.455	0	50	ADAA	
Cc1sc2ccccc2[n+]1CCO	226087	DUPDJONYRNIZRW-UHFFFAOYSA-N	194.279	1.490	0	50	ADAA	
CCn1c(=S)n(N)c2ccccc21	348754	BVNUOOOSLGRVEC-UHFFFAOYSA-N	193.275	1.906	0	50	ADAA	
CCCC(=O)OCC	404390	OBNCKNCVKJNDBV-UHFFFAOYSA-N	116.160	1.350	0	50	ADAA	endogenous,in-man
Nc1ccc(C(=O)CCC(=O)O)cc1	1684182	WRBOAZUDXNNWNI-UHFFFAOYSA-N	193.202	1.316	0	50	ADAA	in-vitro
C[C@H]1CC(C)(C)C2=NCCN21	2027839	HDRZUJTYEQAVHK-ZETCQYMHSA-N	152.241	1.519	0	50	ADAA	
CC(C)c1ccc([C@@H](N)C(=O)O)cc1	3050413	UTHDNBNSZXJSDC-SNVBAGLBSA-N	193.246	1.894	0	50	ADAA	in-vitro
c1cnc2c(c1)CCCC2	3852740	YQDGQEKUTLYWJU-UHFFFAOYSA-N	133.194	1.960	0	50	ADAA	in-vitro
C[C@H]1Oc2ccccc2NC1=O	4108583	PILVMCZSXIINLV-ZCFIWIBFSA-N	163.176	1.406	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C1CCNCC1	4202757	FUYBPBOHNIHCHM-UHFFFAOYSA-N	185.267	1.328	0	50	ADAA	in-vitro
CCCC[C@H](CC)C(=O)NCCO	5309951	HZJWACVUMVCFOB-VIFPVBQESA-N	187.283	1.311	0	50	ADAA	
c1cncc(C[C@H]2CCNC2)c1	6615381	KZXRUDMXYZAZKU-SNVBAGLBSA-N	162.236	1.234	0	50	ADAA	in-vitro
CNCc1cccc2cnccc12	12351277	QMEHQGMKUUTMCP-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
CCOC(=O)c1nn(C)cc1Cl	13945808	USRKCNVVALKELO-UHFFFAOYSA-N	188.614	1.250	0	50	ADAA	in-vitro
COc1ccc(F)c(OC)c1F	19735924	XBYYVWUGEHVLDO-UHFFFAOYSA-N	174.146	1.982	0	50	ADAA	in-vitro
O=C1CCN(c2ccncc2)CC1	19802413	MAXMUBIIZUKOJF-UHFFFAOYSA-N	176.219	1.251	0	50	ADAA	in-vitro
CC(C)(C)NCC(F)(F)F	26509286	PGHJGVBGEAGNEJ-UHFFFAOYSA-N	155.163	1.937	0	50	ADAA	in-vitro
COc1ccc2c(N)ccnc2c1	32099437	DZXVXEFSGHJKHI-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
Nc1ccc(-c2ncc[nH]2)cc1	36379922	GSBDHQDPAGRRJE-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
Nc1c[nH]c2nccc(Cl)c12	42689458	YKPPFTFSPGZWLB-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Cc1c(C(=O)O)cccc1C(=O)O	44225133	AIDLAEPHWROGFI-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	in-vitro
CC(C)(F)c1nc(N)nc(Cl)n1	90225747	QLGAUXJYKAVRNE-UHFFFAOYSA-N	190.609	1.312	0	50	ADAA	in-vitro
CC1(F)CN(C(=O)OC(C)(C)C)C1	91305449	AGXAHUBWNJNHPD-UHFFFAOYSA-N	189.230	1.965	0	50	ADAA	in-vitro
CC1(C)CC(O)CC(C)(C)N1[O]	100004133	UZFMOKQJFYMBGY-UHFFFAOYSA-N	172.248	1.346	0	50	ADAA	investigational
CC(C)[C@]12C[C@@H](O)C[C@@H]1C2	101143848	MUYYFVIMKFKTLK-VGMNWLOBSA-N	140.226	1.803	0	50	ADAA	
C[C@@H]1C=C(C(F)(F)F)CCN1	214472844	HOYONCOQYXZYIQ-RXMQYKEDSA-N	165.158	1.857	0	50	ADAA	
COC(=O)c1ncc2cc(C)[nH]c2n1	238423466	LHCMXKZCDBHMIB-UHFFFAOYSA-N	191.190	1.053	0	50	ADAA	
Cc1nc(O)cc(C2CCC2)n1	238526450	ZWGJCFBABXJLQH-UHFFFAOYSA-N	164.208	1.758	0	50	ADAA	
Cc1noc([C@]23CCC[C@H]2CNC3)n1	307449876	NNPOQSUYIJAHSA-WPRPVWTQSA-N	193.250	1.019	0	50	ADAA	
C=CC(=O)N[C@H]1CCC[C@@H](F)C1	952884941	UBJONXPTFGIAOO-SFYZADRCSA-N	171.215	1.569	0	50	ADAA	
Nc1cc(O)c(F)cc1F	168054	CXADAFQCFSVRGN-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
Cc1nc2c(C)cccn2c1C=O	1527442	NAJSJTOWNZKNLS-UHFFFAOYSA-N	174.203	1.764	0	50	ADAA	in-vitro
CC(C)CCCC(=O)O	1587816	MHPUGCYGQWGLJL-UHFFFAOYSA-N	130.187	1.897	0	50	ADAA	endogenous,in-man
Cc1ccc(C(=O)C(=O)O)cc1	4218789	UIIIPQVTXBPHTI-UHFFFAOYSA-N	164.160	1.262	0	50	ADAA	
COC(=O)c1cc(C2CC2)on1	4235112	GLVAWJNBOCMLMP-UHFFFAOYSA-N	167.164	1.339	0	50	ADAA	in-vitro
CCCNC1CCCC1	10120827	OPZNSPHUHIXVGR-UHFFFAOYSA-N	127.231	1.929	0	50	ADAA	in-vitro
Cc1cccc(O[C@@H](C)C(N)=O)c1C	12919767	SUQCZWLJVZQRPM-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	
C[C@@H](O)CC(F)(F)F	16082633	MZYWEUWEIXJBPQ-GSVOUGTGSA-N	128.093	1.320	0	50	ADAA	in-vitro
COc1ccc([C@H](N)CF)cc1	20285888	GNDIMHGDBHXPAB-SECBINFHSA-N	169.199	1.665	0	50	ADAA	in-vitro
COc1cccc(C2(C(=O)O)CC2)c1	20357709	OKGXVHRWLUXELM-UHFFFAOYSA-N	192.214	1.811	0	50	ADAA	in-vitro
OCc1cn2cc(Cl)ccc2n1	32911314	NBOXKWPAFWOANI-UHFFFAOYSA-N	182.610	1.480	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](C(=O)O)C1	39117914	LHJUMZACQNBHRC-NTSWFWBYSA-N	128.171	1.507	0	50	ADAA	in-vitro
C1S[C@@H]2CS[C@@H]3CS[C@@H]1N32	71774270	DWPKOYWBTAODAY-PBXRRBTRSA-N	191.346	1.507	0	50	ADAA	
Cc1cc(O)n(Cc2ccccc2)n1	100242126	FQSMUDOPPUNPDW-UHFFFAOYSA-N	188.230	1.945	0	50	ADAA	
O=C1NCCCC[C@H]1C1CCOCC1	133954035	DJMUFVFTBFUPMV-JTQLQIEISA-N	197.278	1.329	0	50	ADAA	
Nc1ccc(N)c(C(F)(F)F)n1	238603875	DLGWSSNRBQXJAR-UHFFFAOYSA-N	177.129	1.265	0	50	ADAA	
O=C1O[C@@H]2CCC[C@@H]2[C@@H]2COCCN12	238852620	GPDIDFNANQPPKY-HRDYMLBCSA-N	197.234	1.006	0	50	ADAA	in-vitro
C=CC(=O)NC[C@@H]1CC12CC2	575482588	LNHOXXFXFWNVFW-ZETCQYMHSA-N	151.209	1.089	0	50	ADAA	
Cc1ccc2c(c1)OC[C@@H]([C@H](C)N)C2	675063726	MGVGKKJFBWKTDV-ONGXEEELSA-N	191.274	1.893	0	50	ADAA	
CNC(=O)c1ccc(Cl)cc1	31213	DYDRCANRNSAYJA-UHFFFAOYSA-N	169.611	1.700	0	50	ADAA	in-vitro
C[n+]1cc(N)cc2ccccc21	285277	YOLGSUHVPKUAOB-UHFFFAOYSA-N	159.212	1.247	0	50	ADAA	
O=C1CC2CC(=O)CC(C1)C2	409220	KIKCULSOJJAIEB-UHFFFAOYSA-N	152.193	1.335	0	50	ADAA	
OCc1cnc2ccccc2n1	487065	PZLGAOXMPNXQBW-UHFFFAOYSA-N	160.176	1.122	0	50	ADAA	in-vitro
C[C@H](C(=O)O)c1ccc(O)cc1	901641	ZHMMPVANGNPCBW-LURJTMIESA-N	166.176	1.580	0	50	ADAA	endogenous,in-man
N=C(N)c1ccc2ccccc2n1	1442826	JIWJJXPQJFXRSL-UHFFFAOYSA-N	171.203	1.519	0	50	ADAA	in-vitro
CCOC(=O)c1cnccc1C	1595756	ZDXGKCWPISPQIQ-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
Cn1c[n+](C)c2ccccc21	1646209	DSPUBTKMQXMJCI-UHFFFAOYSA-N	147.201	1.003	0	50	ADAA	
COc1ccc(O[C@H](C)CN)cc1	2583848	HIWWBKQBOHWJIM-MRVPVSSYSA-N	181.235	1.421	0	50	ADAA	in-vitro
C[C@H](O)c1ccc(C(=O)O)cc1	3597287	UBXQIJLWYJGCCO-LURJTMIESA-N	166.176	1.438	0	50	ADAA	
C[C@@H]1CCC[C@@H](C)N1	3641748	SDGKUVSVPIIUCF-RNFRBKRXSA-N	113.204	1.537	0	50	ADAA	in-man
OCc1cccc(-n2cccn2)c1	4277344	VINVOQJANISHSK-UHFFFAOYSA-N	174.203	1.365	0	50	ADAA	in-vitro
CS(=O)(=O)Cc1ccccc1F	4290588	MHDGOXPEXQDBPW-UHFFFAOYSA-N	188.223	1.370	0	50	ADAA	
c1cc2c(cc1CNC1CC1)OCO2	9225034	HROUFMHZMXWOHI-UHFFFAOYSA-N	191.230	1.667	0	50	ADAA	
CNC[C@@H](O)c1ccc(F)cc1	11802925	IOZLGDJGPLSIHZ-SECBINFHSA-N	169.199	1.079	0	50	ADAA	in-vitro
COc1ccc(C(C)(C)N)cc1OC	11883619	VKDPBFJRGWKCTN-UHFFFAOYSA-N	195.262	1.898	0	50	ADAA	in-vitro
O[C@@H]1CC[C@@H]2CCC[C@@H]2C1	17149011	IGRYUSXMPCQPHK-DJLDLDEBSA-N	140.226	1.948	0	50	ADAA	in-vitro
Cc1ccc2oc(N)nc2c1	17285294	JIWCNPTXYLRLIE-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
CCCCNCC(F)(F)F	19509958	VBKFRZZEICMFFH-UHFFFAOYSA-N	155.163	1.938	0	50	ADAA	in-vitro
CC(=O)c1ccc([C@H](C)N)cc1	19779740	KOMCDPPOHOQBSF-ZETCQYMHSA-N	163.220	1.909	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](N2CCNCC2)C1	21953546	WZVDAEOTVAOPNR-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	in-vitro
COc1ccc(SCC(N)=O)cc1	30867280	FCVTWFWJYAJJFV-UHFFFAOYSA-N	197.259	1.273	0	50	ADAA	
Nc1cnc2ccc(F)cc2c1	33464498	UIOIFHDOGTUFBG-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
NC12CCC(CO)(CC1)CC2	59821637	WMDXCIXGFGTWHC-UHFFFAOYSA-N	155.241	1.030	0	50	ADAA	
CSc1ncc(CO)c(Cl)n1	82048525	ADJUHOQFENGHSW-UHFFFAOYSA-N	190.655	1.344	0	50	ADAA	in-vitro
O=C(O)c1cc2scnc2cn1	82396747	WPBMKFYRQHJLDB-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
N[C@@H](c1ccccc1)C1(O)CCC1	90411137	VMDNXLHIKOSMOJ-JTQLQIEISA-N	177.247	1.601	0	50	ADAA	
NC(=O)C1(c2ccc(Cl)nc2)CC1	95803045	NWDOEOQGGNSTBX-UHFFFAOYSA-N	196.637	1.252	0	50	ADAA	in-vitro
Nc1cc([C@@H]2C[C@H]3CC[C@H]2C3)[nH]n1	101419582	PAMCIAXKZJPQRO-BIIVOSGPSA-N	177.251	1.896	0	50	ADAA	in-vitro
COc1ncccc1C1CCNCC1	108302476	ZTUTZLDEOWEKAA-UHFFFAOYSA-N	192.262	1.557	0	50	ADAA	
CCCOc1ccccc1CNN	140849494	UQRXFJVKRXOMLS-UHFFFAOYSA-N	180.251	1.439	0	50	ADAA	
Cc1ccc([C@H]2OC(N)=N[C@H]2C)cc1	197221736	NPILLHMQNMXXTL-WPRPVWTQSA-N	190.246	1.770	0	50	ADAA	in-vitro
C[C@H]1Cc2cccnc2NC1=O	202647543	SHLRYTOPHUYTIS-LURJTMIESA-N	162.192	1.212	0	50	ADAA	
CN(C)P([C]1[CH][CH][CH][CH]1)N(C)C	263621375	KYTBADYEQPWGIC-UHFFFAOYSA-N	183.215	1.784	0	50	ADAA	
NC(=O)CCSCC1(Cl)CC1	1615541240	AEJKYKMJEYMNKC-UHFFFAOYSA-N	193.699	1.366	0	50	ADAA	
O=C(O)C1CCC2(CC1)CC(O)C2	1772715968	FICJYSRJXPZCQB-UHFFFAOYSA-N	184.235	1.402	0	50	ADAA	
C[C@@H]1NC(=O)COc2ccccc21	389103	YAFLPNFNQMDCIO-ZETCQYMHSA-N	177.203	1.256	0	50	ADAA	
C[C@@H]1CCCC[C@H]1C(=O)O	389536	VSKXJRZPVDLHFY-RNFRBKRXSA-N	142.198	1.897	0	50	ADAA	in-vitro
Cc1cc(O)cc(C)c1O	406908	SGWZVZZVXOJRAQ-UHFFFAOYSA-N	138.166	1.715	0	50	ADAA	endogenous,in-man
Nc1nsc2ccccc12	854665	WIJQCPIRWXSWQG-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
Cc1ccn2c(F)c(C(=O)O)nc2c1	1420895	QGTMCQZLKZQARU-UHFFFAOYSA-N	194.165	1.480	0	50	ADAA	in-vitro
O=S(=O)(O)Cc1ccccc1	1593155	NIXKBAZVOQAHGC-UHFFFAOYSA-N	172.205	1.074	0	50	ADAA	in-vivo
CCCCNCCC	2146751	CWYZDPHNAGSFQB-UHFFFAOYSA-N	115.220	1.786	0	50	ADAA	
COc1cccc([C@@H]2CCNC2)c1	2509813	MDZWFRVPKYMLPL-SNVBAGLBSA-N	177.247	1.772	0	50	ADAA	in-vitro
Cc1ccc(CC(=O)O)s1	2582719	PGLXPQAKVJMSMN-UHFFFAOYSA-N	156.206	1.684	0	50	ADAA	in-vitro
Nc1nccc(-c2ccc(F)cc2)n1	2785499	BMQMEWBCECPRET-UHFFFAOYSA-N	189.193	1.865	0	50	ADAA	in-vitro
CCCc1ccc(S(N)(=O)=O)cc1	2941706	CICCMHNIYTXWRF-UHFFFAOYSA-N	199.275	1.287	0	50	ADAA	in-vitro
CCCOc1ccc(C=O)c(O)c1	3281065	SNKNJTBBHBHXLY-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	in-vitro
C[C@H]1C[C@H](N(C)C)[C@H](C)CN1C	4837127	YTSOCSSFMLFCRS-UTLUCORTSA-N	170.300	1.277	0	50	ADAA	
COc1ccc2[nH]c(N)nc2c1	5424656	FXFSGALQLLEBJD-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	in-vitro
CCOC(=O)c1ccn2ccnc2c1	12471773	UWYWNAGXCZHLLM-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
O=C(O)Cc1n[nH]c2ccccc12	14988209	JEEDFPVACIKHEU-UHFFFAOYSA-N	176.175	1.190	0	50	ADAA	in-vitro
O=C(O)Cn1cc2ccccc2n1	19088833	TVIFXNAJWOGGEQ-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
CCC[C@@H](C(=O)O)n1cccc1	29866057	BZLPDTIGSUYXES-QMMMGPOBSA-N	167.208	1.914	0	50	ADAA	in-vitro
O=Cc1coc2cc(F)ccc2c1=O	34926619	QSWSDWVNEPDHIG-UHFFFAOYSA-N	192.145	1.745	0	50	ADAA	in-vitro
CCN(CC)[C@@H](C)CC(=O)O	35751198	CIXVSNIDDROFGR-ZETCQYMHSA-N	159.229	1.191	0	50	ADAA	
O[C@H](C1CC1)C(F)(F)F	43368009	PQHMFPNCDSFTAV-SCSAIBSYSA-N	140.104	1.320	0	50	ADAA	in-vitro
O=C(O)c1ncc(Cl)s1	78676078	JZFTYFVKMBSMFP-UHFFFAOYSA-N	163.585	1.495	0	50	ADAA	in-vitro
Nc1nc2c(F)cccc2o1	97757399	ZIBMOOAPLHTWBT-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	
CC1=C[C@@H](C)[C@@]2(CO)CO[C@H](C)[C@H]1C2	103841558	CSVKZAMGXWYMRQ-WYUUTHIRSA-N	196.290	1.986	0	50	ADAA	
C[C@]1(F)CCCNCC1	110916104	HRAWFHJFJYXNTN-ZETCQYMHSA-N	131.194	1.488	0	50	ADAA	
CC(=O)O[C@H]1C[C@@H]2C=C[C@@H]1C2	115791009	DRWRVXAXXGJZIO-HLTSFMKQSA-N	152.193	1.514	0	50	ADAA	
CC1(C)C(=O)N[C@@H]1c1ccncc1	169158368	KYLMCPQKMNYJGT-MRVPVSSYSA-N	176.219	1.279	0	50	ADAA	in-vitro
Clc1ccnc2c1CCN2	204579775	QXXUKYBYUQZGHN-UHFFFAOYSA-N	154.600	1.703	0	50	ADAA	in-vitro
CC(C)CNCc1cn(C)cn1	232654332	AYTAFAOFAHRDKA-UHFFFAOYSA-N	167.256	1.166	0	50	ADAA	
COC(=O)c1ccc2occc2n1	238410378	FPUMSSVWIGWCRB-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	
Fc1cnc(N[C@@H]2CC[C@H](F)C2)nc1	306622454	CUQSFYOJIQZEEY-POYBYMJQSA-N	199.204	1.918	0	50	ADAA	
O=C1CCC[C@@H](c2cccnc2)N1	343488	ZQAZEUHZHQFEIE-VIFPVBQESA-N	176.219	1.423	0	50	ADAA	
COc1ccc(C(=O)O)cc1OC	392017	DAUAQNGYDSHRET-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	biogenic,in-man
CC1=[N+]([O-])C(C)(C)N(O)C1(C)C	408014	ANKGMEQLPXFSPL-UHFFFAOYSA-N	172.228	1.177	0	50	ADAA	
Nc1nc(Cl)c(C=O)c(Cl)n1	1668115	GOJUJUVQIVIZAV-UHFFFAOYSA-N	192.005	1.178	0	50	ADAA	in-vitro
COc1cccc(CCCO)c1	1685238	XOBQNLCSYCFLQG-UHFFFAOYSA-N	166.220	1.620	0	50	ADAA	in-vitro
Cc1cccc(NC(N)=S)c1C	2168508	VDTKXIMDQWHJSA-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	
OCc1ccc(Cl)c(F)c1	2512523	JEAFLVNESBTMPU-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
OCCCc1c[nH]nc1C(F)(F)F	3883550	MAJMCQXRRMHIEJ-UHFFFAOYSA-N	194.156	1.353	0	50	ADAA	in-vitro
O=Cc1cc(Cl)ccn1	14008093	NZLNQSUMFSPISS-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	
CC(C)NC(=O)c1cccc(O)c1	19837092	NPFDMFGSVWOLBV-UHFFFAOYSA-N	179.219	1.530	0	50	ADAA	
COC(=O)C[C@H](N)Cc1ccccc1	34180125	JFNXWNUTVYGPMF-SNVBAGLBSA-N	193.246	1.120	0	50	ADAA	
COc1ccc(COCCCO)cc1	34585793	BGEHPNIXVMWYJD-UHFFFAOYSA-N	196.246	1.594	0	50	ADAA	
CCCC1(C(=O)O)CCNCC1	49584937	NRBRYBMTNCETLK-UHFFFAOYSA-N	171.240	1.241	0	50	ADAA	in-vitro
CNc1c(F)cccc1C(=O)O	54188440	FWNQKUNYEZRNLQ-UHFFFAOYSA-N	169.155	1.566	0	50	ADAA	
C[C@]12CC=CC[C@H]1CS(=O)(=O)C2	71785846	VLHYKCWMXYBIOW-DTWKUNHWSA-N	186.276	1.387	0	50	ADAA	
CC1(C)[C@H]2CC[C@@](C(=O)O)(C2)[C@@H]1O	100319179	DSOMZNUWRKIACY-NYNCVSEMSA-N	184.235	1.258	0	50	ADAA	biogenic,in-vitro
O[C@H]1C=C[C@H]2CC[C@H]1C2	101143680	JTOCEKMBLNNIET-CSMHCCOUSA-N	124.183	1.333	0	50	ADAA	
O=C(O)C1CC2(CCCO2)C1	199440304	IKQYNEIRTGISNQ-UHFFFAOYSA-N	156.181	1.030	0	50	ADAA	
O=C1Nc2cccc(F)c2CO1	213894969	SSMABPINNIAWTO-UHFFFAOYSA-N	167.139	1.888	0	50	ADAA	
NC(=O)c1coc2cc(F)ccc12	231393893	UDHGQPIDIXLZMG-UHFFFAOYSA-N	179.150	1.671	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@H](OC)C1(C)C	234848647	MZSAEAZHYZHFQN-JGVFFNPUSA-N	183.251	1.102	0	50	ADAA	
Cc1sc(N)nc1[C@@H]1CCCOC1	258229879	ZIZMPBXBOWGBHN-SSDOTTSWSA-N	198.291	1.928	0	50	ADAA	
O=C1N[C@H](c2ccncc2)C12CCC2	306755956	PPYYAXKZQCWDKS-SECBINFHSA-N	188.230	1.423	0	50	ADAA	
CC1(F)CC(NC(=O)c2ccoc2)C1	334868896	TUKMIEKBDXANPG-UHFFFAOYSA-N	197.209	1.900	0	50	ADAA	
CC(C)(C)[C@H]1CC[C@@H](C(=O)O)NC1	1772717384	XIJUECQQOOLWJN-YUMQZZPRSA-N	185.267	1.485	0	50	ADAA	
CC12CC(C(=O)O)(CCO1)C2	1772797707	RGVZZXIDZQTWEQ-UHFFFAOYSA-N	156.181	1.030	0	50	ADAA	
CC1(C)CC(SCCN)=NO1	1857781208	WKCKPSGUNOLRNZ-UHFFFAOYSA-N	174.269	1.191	0	50	ADAA	
Cc1ccc(CCC(N)=O)o1	301286	NSGUSVDDIZKGQX-UHFFFAOYSA-N	153.181	1.006	0	50	ADAA	
C[C@H]1Cc2ccccc2S1(=O)=O	391485	JYOGGEJXQNWMET-ZETCQYMHSA-N	182.244	1.405	0	50	ADAA	
COc1cc(Cl)c(OC)cc1N	403975	YGUFQYGSBVXPMC-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)C[C@H]2C=C[C@@H]1C2	1043430	JIHFJSOMLKXSSQ-LKEWCRSYSA-N	152.193	1.673	0	50	ADAA	
O=C(O)c1c(Cl)nc2ccccn12	3242731	CPVGSYXZACHSFJ-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
OC1CCCCCC1	3860298	QCRFMSUKWRQZEM-UHFFFAOYSA-N	114.188	1.702	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1CCCN	4299023	GHJFLCNNVJBMEX-UWVGGRQHSA-N	170.300	1.598	0	50	ADAA	in-vitro
O=Cc1ccnn1[C@H]1CCCCO1	4512572	LJKATJHBJPFKBQ-SECBINFHSA-N	180.207	1.395	0	50	ADAA	in-vitro
CCOC(=O)c1cnc(Cl)cn1	6403796	CFKGDFQQELWOHA-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
Cc1ccc(O[C@@H](C)CN)cc1	11946031	UFSYYRNCFQQPQC-VIFPVBQESA-N	165.236	1.721	0	50	ADAA	in-vitro
CSc1cccc(CN)c1	15635398	VOGFCUBKCHJNFT-UHFFFAOYSA-N	153.250	1.867	0	50	ADAA	in-vitro
Cc1cccnc1[C@@H](N)C1CC1	19092864	LBRBZJUBGVFGGD-VIFPVBQESA-N	162.236	1.800	0	50	ADAA	in-vitro
Cc1ccc(OCCN(C)C)cc1	33809149	SJPVFJQSTPMHCS-UHFFFAOYSA-N	179.263	1.935	0	50	ADAA	
COc1ccc(OCCN(C)C)cc1	34463140	LTVRUDZZRDMXFX-UHFFFAOYSA-N	195.262	1.636	0	50	ADAA	
COC(=O)[C@@H]1Cc2cccc(N)c2C1	40434633	KLPPEZBHYAAHBS-MRVPVSSYSA-N	191.230	1.157	0	50	ADAA	in-vitro
CCC[C@]1(C(=O)OC)CCCCN1	66323524	YNXUGRMPIGQMCM-SNVBAGLBSA-N	185.267	1.472	0	50	ADAA	
O=S(=O)(O)c1ccc(F)c(F)c1	72194537	BHVOQJHAIJQXNK-UHFFFAOYSA-N	194.158	1.212	0	50	ADAA	
CN[C@@H](C)[C@@H](O)c1cccc(F)c1	77270731	DGHFNCMIOMIHDW-OIBJUYFYSA-N	183.226	1.467	0	50	ADAA	
Cn1ncc2ccc(CC(=O)O)cc21	82882490	VDCCIXJDKOJUEZ-UHFFFAOYSA-N	190.202	1.200	0	50	ADAA	in-vitro
O=C(O)c1c(F)cncc1Cl	85224666	APKYTXKVPCYUOG-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
CC1(C)CCC(=O)[C@@H]2O[C@H]2C1	101049227	TXDAMPAYAKRLEZ-YUMQZZPRSA-N	154.209	1.533	0	50	ADAA	
C=CC(=O)NCC1CCSCC1	135376911	WECUXMAMFQBHIH-UHFFFAOYSA-N	185.292	1.432	0	50	ADAA	
CC1(C)C(=O)N[C@@H]1c1cccs1	196740022	CNENNOKFMPWWOB-SSDOTTSWSA-N	181.260	1.945	0	50	ADAA	in-vitro
c1cnc(-c2cocn2)cn1	202007902	URLSJXFRMGKQQZ-UHFFFAOYSA-N	147.137	1.132	0	50	ADAA	
Nc1ccccc1C1(C(=O)O)CC1	226959112	MBEAVUMAUODZCO-UHFFFAOYSA-N	177.203	1.385	0	50	ADAA	
COc1ccc(C(F)(F)F)nc1N	238355142	QJNNGFVHYBGJCI-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
NC[C@@H]1CCCN[C@@H]1C1CCCCC1	238560229	PXVOUTKVNMCHRN-NWDGAFQWSA-N	196.338	1.894	0	50	ADAA	
O/C=C/C1CC1	261494434	XNZMPLMOHVDHSH-ONEGZZNKSA-N	84.118	1.468	0	50	ADAA	
OCc1ccc2c(c1)COCCN2	1857783090	OBTXLYQAYTYQTI-UHFFFAOYSA-N	179.219	1.121	0	50	ADAA	
COc1ccc(O[C@@H](C)C(=O)O)cc1	73632	MIEKOFWWHVOKQX-ZETCQYMHSA-N	196.202	1.547	0	50	ADAA	endogenous,in-man
C[C@@H](C(=O)O)n1cccc1	106408	MTHRJNLVFAQKOG-LURJTMIESA-N	139.154	1.134	0	50	ADAA	in-vitro
CC1(C)NC(=O)c2ccccc2O1	116030	RXDGEARQCVVVIF-UHFFFAOYSA-N	177.203	1.545	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cccs1	161175	HKVOGMDMMCLQFJ-SNAWJCMRSA-N	168.217	1.934	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCN1C1CCCCC1	376661	BFUBLGGCORUBBM-VIFPVBQESA-N	183.251	1.478	0	50	ADAA	in-vitro
Cc1ccc(F)c(N)c1	388035	QZUXMXZNVAJNSE-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
O=C1N[C@H]2c3ccccc3C[C@H]2O1	403133	XWZLNPUWNUTPAU-BDAKNGLRSA-N	175.187	1.392	0	50	ADAA	
CC=C(C)C	1699503	BKOOMYPCSUNDGP-UHFFFAOYSA-N	70.135	1.973	0	50	ADAA	biogenic,in-vitro
Nc1nnc(COc2ccccc2)o1	2016158	FNMZIDWJZMOQAO-UHFFFAOYSA-N	191.190	1.231	0	50	ADAA	in-vitro
OCCCNc1nc2ccccc2[nH]1	2405610	CVFJELUAPZTLRC-UHFFFAOYSA-N	191.234	1.357	0	50	ADAA	in-vitro
COc1cccnc1Cl	2580779	CCVNZKGBNUPYPG-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
CC[C@@H]1NCCn2c(C)ccc21	4384246	NMOHTTFSJULSAU-VIFPVBQESA-N	164.252	1.851	0	50	ADAA	
CC(C)(N)Cc1ccc(O)cc1	5440114	DQFAEBUKXCRWHR-UHFFFAOYSA-N	165.236	1.672	0	50	ADAA	in-vitro
Cc1ccc2c(c1)C(=O)CCO2	12462557	RJHXEPLSJAVTFW-UHFFFAOYSA-N	162.188	1.960	0	50	ADAA	biogenic,in-vitro
C[C@@H](CO)OC[C@@H](C)OC(C)(C)C	14807001	GYIXQTJAIAZSHP-DTWKUNHWSA-N	190.283	1.587	0	50	ADAA	
Cc1nc2ccccn2c1C(=O)O	19798056	FBIUGCLQMKPURJ-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCN(c2ccccc2)C1	20357882	IOFLKIRLUFZCHR-SECBINFHSA-N	191.230	1.598	0	50	ADAA	
CC(C)Oc1ccccn1	40435357	IFZZDINNCWFGEO-UHFFFAOYSA-N	137.182	1.869	0	50	ADAA	in-vitro
CCOC(=O)C(CC)(CC)CO	238297140	QXHUZDYHNVLCHF-UHFFFAOYSA-N	174.240	1.348	0	50	ADAA	
COC(=O)[C@H]1CC[C@@H](O)CC1(C)C	238328455	VJVIIWLPMNHABH-HTQZYQBOSA-N	186.251	1.347	0	50	ADAA	
OCc1ccc(O)nc1C(F)(F)F	238726712	DXHOZJNVDLVABP-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
C[C@@H]1C=CC[C@H]2[C@H]3CO[C@@H](O3)C(=O)[C@@H]12	254591724	AQERSWBBCICMMF-BIIVNPBRSA-N	194.230	1.139	0	50	ADAA	
C[C@@]1(CN)CCC(F)(F)C1	306943103	UVCPLHOXYUTWPO-ZCFIWIBFSA-N	149.184	1.771	0	50	ADAA	
Nc1cccc(F)c1	157619	QZVQQUVWFIZUBQ-UHFFFAOYSA-N	111.119	1.408	0	50	ADAA	in-vitro
COc1cccc(F)c1	388393	MFJNOXOAIFNSBX-UHFFFAOYSA-N	126.130	1.834	0	50	ADAA	in-vitro
Cc1ccccc1CO	896724	XPNGNIFUDRPBFJ-UHFFFAOYSA-N	122.167	1.487	0	50	ADAA	in-vitro
COC(=O)c1ccoc1	1567963	ZKHQSQYLKSSYIP-UHFFFAOYSA-N	126.111	1.066	0	50	ADAA	in-vitro
Nc1cccc(C=O)c1	1655484	SIXYIEWSUKAOEN-UHFFFAOYSA-N	121.139	1.081	0	50	ADAA	
COc1ccc(F)cc1N	1706177	VYZUBHRSGQAROM-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
CC1(C)CC(=O)CCO1	2077870	BWMNOXJVRHGUQM-UHFFFAOYSA-N	128.171	1.145	0	50	ADAA	in-vitro
Cc1cc([C@H](N)C(=O)O)ccc1F	2382078	QWEDLCFNJKCNNU-QMMMGPOBSA-N	183.182	1.219	0	50	ADAA	
COc1ccc(OC)c(CN)c1	4227538	UWMCHDDHXMFKMA-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
C[C@H](N)[C@H](O)c1ccc(Cl)cc1	4240136	LTOCGMHUCZEAMG-RCOVLWMOSA-N	185.654	1.721	0	50	ADAA	
O[C@@H](CN1CCCC1)c1ccccc1	4334808	FHBPYEQRIDZSBP-LBPRGKRZSA-N	191.274	1.816	0	50	ADAA	
C[n+]1ccc(-c2ccccn2)cc1	5159517	KAWXKAQBKKZFJC-UHFFFAOYSA-N	171.223	1.573	0	50	ADAA	
CN(C)CCOc1ccc(C=O)cc1	5689036	CBOKAZFQZOQTOC-UHFFFAOYSA-N	193.246	1.440	0	50	ADAA	in-vitro
Cn1ccc2cccc(C(=O)O)c21	12370798	DWKIPLIDZYRILV-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)C)on1	12396638	GLPRXWPACIPPMF-UHFFFAOYSA-N	169.180	1.585	0	50	ADAA	
CC(C)(C)CCOCCN	14628610	VEGUVYJOAPADOI-UHFFFAOYSA-N	145.246	1.398	0	50	ADAA	in-vitro
C[C@H](N)c1nncn1C1CCCC1	15080805	VUTRVRLUSOBYCX-ZETCQYMHSA-N	180.255	1.413	0	50	ADAA	
CC(C)n1ccc(C=O)c1	20154833	BXQBOJJFXALBGZ-UHFFFAOYSA-N	137.182	1.882	0	50	ADAA	in-vitro
N[C@H]1CCN(c2ccccc2)C1	33426866	SFMJIPNTKASYFH-VIFPVBQESA-N	162.236	1.224	0	50	ADAA	in-vitro
NCc1cccc2[nH]ncc12	36533299	YGHPLKICZRUACI-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
C[C@@H](N)c1cccc(F)c1F	39952080	KETZXWRRCDXDFT-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
N[C@@H]1CCc2c(F)ccc(F)c21	42405115	MREJFNFNYNZXOJ-MRVPVSSYSA-N	169.174	1.911	0	50	ADAA	
O[C@@H]1OCO[C@@H]1C1CCCCC1	43199024	RBWYOSLENLVLIK-RKDXNWHRSA-N	172.224	1.258	0	50	ADAA	
CC(C)(C)[C@H](N)C(F)(F)F	44138949	SWDHBAMNSWXENT-BYPYZUCNSA-N	155.163	1.922	0	50	ADAA	in-vitro
Oc1cccc(-n2cccn2)c1	68590116	QOOFOEXDLXLCEP-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC1CSC1	71788840	GXDVIWSAGRLVMF-UHFFFAOYSA-N	189.280	1.627	0	50	ADAA	
COC(=O)c1cn2ccc(C)cc2n1	78396824	GEAJMJGGUXGMQD-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
CN1C2=NCCN2c2ccccc21	100563136	RSGHLTLAEOLGJH-UHFFFAOYSA-N	173.219	1.312	0	50	ADAA	
O[C@@H]1C=C[C@@H]2C[C@H]2CCC1	104289859	CJQSZWUWXGXLIW-HLTSFMKQSA-N	138.210	1.724	0	50	ADAA	
CC(C)c1cc(N)nnc1Cl	139764607	FAYFZSXZSOWNFP-UHFFFAOYSA-N	171.631	1.836	0	50	ADAA	
CC(C)(N)c1ncccc1F	204820133	XFVWXLQTRNIRCE-UHFFFAOYSA-N	154.188	1.415	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2S[C@H]2[C@H]4[C@H]3[C@H]12	247711839	KBDSFBQJRJQXSF-UCXULSHGSA-N	178.256	1.181	0	50	ADAA	
C[C@H](N)C1CC(F)(F)C1	257837189	MMMZCKISFQKEQO-BYPYZUCNSA-N	135.157	1.379	0	50	ADAA	
COc1cc(Cl)cc(CCO)c1	258045112	KBCIJRREKSYIMM-UHFFFAOYSA-N	186.638	1.883	0	50	ADAA	
C=CC(=O)NCC1(OCC)CCCC1	310333484	MDFDZLXROFAXTE-UHFFFAOYSA-N	197.278	1.638	0	50	ADAA	
Cc1cocc1C(=O)NCC1CC1	527789034	KVBVTVRGECGWCR-UHFFFAOYSA-N	179.219	1.728	0	50	ADAA	
O=C(O)c1cc2c(Cl)cccn2n1	642771791	DNDOADBFVQQSPT-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
CCOC(=O)Cc1nnc(C2CC2)o1	1254082123	LHJXSMLELFFQRO-UHFFFAOYSA-N	196.206	1.053	0	50	ADAA	
O[C@H](c1ncco1)C(F)(F)F	1536221509	MCCXFTLSMFSPMP-GSVOUGTGSA-N	167.086	1.270	0	50	ADAA	
COC(=O)c1c(C)[nH]c(C)c1C=O	165870	OHVCRNQTGBXAPW-UHFFFAOYSA-N	181.191	1.231	0	50	ADAA	in-vitro
CCC(=O)OCC(C)C	409359	FZXRXKLUIMKDEL-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
C[C@H](O)c1ccccc1	896625	WAPNOHKVXSQRPX-ZETCQYMHSA-N	122.167	1.740	0	50	ADAA	endogenous,in-man
CN1CCN(c2ccccc2)CC1	1634034	WQDDXVGJRSTLED-UHFFFAOYSA-N	176.263	1.438	0	50	ADAA	in-vitro
CC(=O)C1CCCC1	1681283	LKENTYLPIUIMFG-UHFFFAOYSA-N	112.172	1.766	0	50	ADAA	in-vitro
N[C@H](Cc1cccc(Cl)c1)C(=O)O	2382502	JJDJLFDGCUYZMN-MRVPVSSYSA-N	199.637	1.294	0	50	ADAA	in-vitro
Brc1cnc2[nH]ncc2c1	2547938	BASYLPMLKGQZOG-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Nc1ncc(-c2ccccc2C=O)cn1	2563846	YWJYEVPDHFSBMD-UHFFFAOYSA-N	199.213	1.538	0	50	ADAA	
O=C(O)c1ccc(-c2nnco2)cc1	4218515	IZTWSORAYAOGDE-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	in-vitro
CC1=CC[C@@H](C(=O)O)[C@H](C(=O)O)C1	4728953	YZPUIHVHPSUCHD-RNFRBKRXSA-N	184.191	1.128	0	50	ADAA	in-vitro
CCCC(=O)N1CCC[C@H](C(=O)O)C1	11891194	PCAOWXFECSLJQA-QMMMGPOBSA-N	199.250	1.110	0	50	ADAA	in-vitro
O=C1OCC/C1=C\c1ccc(O)cc1	12341271	SWGJGMGISZIHJH-VQHVLOKHSA-N	190.198	1.723	0	50	ADAA	
O=C(O)C(C[C@H]1CCCN1)=C(F)F	12955347	AADSEYMFBPZLJU-RXMQYKEDSA-N	191.177	1.364	0	50	ADAA	
COc1ccc(-c2noc(=O)[nH]2)cc1	13119465	XWAXHIDHWALRFG-UHFFFAOYSA-N	192.174	1.039	0	50	ADAA	
O=C(O)c1cc(F)c(O)c(F)c1	13541707	ONYKRDQINKHFQS-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
c1ccc(O[C@@H]2CCCNC2)nc1	15020876	SVZFUIWKOIHVGL-SECBINFHSA-N	178.235	1.212	0	50	ADAA	
Cc1cccc2[nH]c(CCO)nc12	15635513	LPWDVWJTYGUIRO-UHFFFAOYSA-N	176.219	1.406	0	50	ADAA	in-vitro
OC[C@H]1CNc2ccccc21	24319184	LJVFBUDYUADYER-SSDOTTSWSA-N	149.193	1.188	0	50	ADAA	in-vitro
Oc1cccc2ocnc12	29865984	MGQPBXGHGXFKJW-UHFFFAOYSA-N	135.122	1.533	0	50	ADAA	in-vitro
CCC(=O)[C@H](C)CN(C)C	33852749	QVWGKOYVOZJNRJ-SSDOTTSWSA-N	143.230	1.163	0	50	ADAA	in-vitro
CC1(C)C(=O)CCC[C@@H]1O	34071159	MAGFJLNBFXFQGX-LURJTMIESA-N	142.198	1.127	0	50	ADAA	in-vitro
COCn1c(C=O)nc2ccccc21	34454325	GAPUHCWBTLOKHN-UHFFFAOYSA-N	190.202	1.453	0	50	ADAA	
COC(=O)[C@H](N)CCc1ccccc1	34534590	YEPNFOMBMXWUOG-SNVBAGLBSA-N	193.246	1.120	0	50	ADAA	in-vitro
N#Cn1cnc2ccccc21	34742555	SGCJHVTWXFWDOD-UHFFFAOYSA-N	143.149	1.365	0	50	ADAA	
COc1cccc2[nH]ccc(=O)c12	40448466	ZXGXDLPJGJQNFV-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
COC(=O)[C@@H](N)/C=C/c1ccccc1	91691802	WBVYIQLNGYDBNF-JARNTUPDSA-N	191.230	1.200	0	50	ADAA	in-vitro
CNC1CC(F)(F)C1	95740494	SFSJGDLPZNJHHA-UHFFFAOYSA-N	121.130	1.004	0	50	ADAA	
COC(=O)CC[C@@H]1CC[C@H](C)[C@@H]1O	101002690	HJDFERCGOCSYFZ-NRPADANISA-N	186.251	1.347	0	50	ADAA	
CN1c2ccccc2[C@H]2CNCC[C@H]21	149719161	JZNDLEDDYQQRAL-ZYHUDNBSSA-N	188.274	1.582	0	50	ADAA	
CC[C@@H]1CNC[C@H]1N1CCC(C)CC1	160936500	RRFJRMMQCHOATH-VXGBXAGGSA-N	196.338	1.716	0	50	ADAA	
CC(C)Cc1cc(Cl)nc(N)n1	168358218	UIRCLEYGFYRYLR-UHFFFAOYSA-N	185.658	1.911	0	50	ADAA	
Cc1ccccc1/C=C\C(N)=O	195771881	GLJWZMYXVRYLPB-SREVYHEPSA-N	161.204	1.494	0	50	ADAA	
CCOc1cc(Br)[nH]n1	231473990	ZAZSNSBUOSORRZ-UHFFFAOYSA-N	191.028	1.571	0	50	ADAA	
Nc1cc2oc(=O)sc2cc1O	238631231	CLBPUJRZHZQUCY-UHFFFAOYSA-N	183.188	1.142	0	50	ADAA	
N[C@]12CCCC[C@H]1OCC2	950756196	VSAMTOREUSCWJH-SFYZADRCSA-N	141.214	1.047	0	50	ADAA	
N[C@@H]1CCC[C@]23OCC[C@H]2C[C@H]13	1535645456	ADHIRBIGUQMHRR-JLIMGVALSA-N	167.252	1.293	0	50	ADAA	
COc1ccc2oc(=O)cc(O)c2c1	185259	KFXXRRQBVLINPH-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)cc1	388132	MSEBQGULDWDIRW-UHFFFAOYSA-N	154.140	1.612	0	50	ADAA	
CCCC1(C)COC(=O)OC1	394175	QPAWSFWKAUAJKW-UHFFFAOYSA-N	158.197	1.960	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(C(=O)O)cc1	1577162	DMEDOWYXHVUPMO-UHFFFAOYSA-N	180.159	1.012	0	50	ADAA	in-vitro
CCCCOC[C@@H](C)O	1577206	RWNUSVWFHDHRCJ-SSDOTTSWSA-N	132.203	1.184	0	50	ADAA	
CCOC(=O)[C@@H]1CCC[C@H](N)C1	1668088	VALZPPHHDRBGHU-SFYZADRCSA-N	171.240	1.067	0	50	ADAA	in-vitro
Cc1cccc(C[C@@H](N)CC(=O)O)c1	2385821	SMOOMZALOMCYEF-SNVBAGLBSA-N	193.246	1.340	0	50	ADAA	
CCc1ccc2nn[nH]c2c1	2534162	ZWTWLIOPZJFEOO-UHFFFAOYSA-N	147.181	1.520	0	50	ADAA	in-vitro
CCCc1cc2c(cc1N)OCCO2	3998658	LCZNMDIFOWWQOZ-UHFFFAOYSA-N	193.246	1.993	0	50	ADAA	
COc1cccc(OCCC(=O)O)c1	4257832	JKTUZDBNDYMNLO-UHFFFAOYSA-N	196.202	1.549	0	50	ADAA	in-vitro
Cc1ccc2c(c1)NC(=O)[C@@H](C)O2	4670166	AUNQUXZPFSCXMN-SSDOTTSWSA-N	177.203	1.714	0	50	ADAA	in-vitro
CC(C)C[C@@]1(CO)CCCNC1	12382176	IJCZQIJVTYCOKQ-JTQLQIEISA-N	171.284	1.395	0	50	ADAA	in-vitro
CNCc1cccc2cccnc12	12956959	OIGGMXDIIFQEML-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
O=C(O)[C@](F)(Cl)C(F)(F)F	14628552	HHPGRVJNNAIZAR-UWTATZPHSA-N	180.484	1.538	0	50	ADAA	
OCCCOc1ccc(F)cc1	19786135	WRQULXUPZRAOHW-UHFFFAOYSA-N	170.183	1.587	0	50	ADAA	in-vitro
CCOC(=O)c1ncccc1C	39189706	VKKVFRWNHZHHQU-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C[C@H]1CCCN1	42164186	ATXGOHFUKJHAJB-MRVPVSSYSA-N	185.267	1.470	0	50	ADAA	in-vitro
Cc1cc(N)cc(Cl)n1	67176130	OCAAOWXXYDTPKA-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
COC(=O)c1ncc(F)cc1C	98177542	ZRDCOINTFRYCQF-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	in-vitro
O=C(O)[C@@H]1[C@H]2CCCC[C@H]21	104701875	PNTAWGJKWLLAAW-ZMONIFLSSA-N	140.182	1.507	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCc2occc2C1=O	117884899	DEIFTKOOBRKBBF-SSDOTTSWSA-N	194.186	1.198	0	50	ADAA	in-vitro
Fc1cc2nsnc2cc1F	145141465	ZKBRJEYUJNJNCO-UHFFFAOYSA-N	172.159	1.970	0	50	ADAA	
Fc1ccc(N2CC(F)(F)C2)nc1	169725457	SOGWHHSABYPTIP-UHFFFAOYSA-N	188.152	1.676	0	50	ADAA	
O=C1c2ccccc2O[C@@H]2C[C@@H]12	196809593	DQYKWUOLGDGKNU-VXNVDRBHSA-N	160.172	1.650	0	50	ADAA	
CN[C@@]1(CO)CCCc2sccc21	205365510	OCRCMXJHZNBYDZ-SNVBAGLBSA-N	197.303	1.491	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@H](OC)C1(C)C	234787943	MZSAEAZHYZHFQN-YUMQZZPRSA-N	183.251	1.102	0	50	ADAA	
Cc1cc(C(F)(F)F)n[nH]c1=O	238496002	ZBUICJZOWNRIAS-UHFFFAOYSA-N	178.113	1.097	0	50	ADAA	
CCOC(=O)/C=C/c1ccc(O)cc1	40395	ZOQCEVXVQCPESC-VMPITWQZSA-N	192.214	1.969	0	50	ADAA	biogenic,in-vitro
Cc1cc(C(=O)O)n(C(C)(C)C)n1	122014	JZPMLZWJUMATOQ-UHFFFAOYSA-N	182.223	1.645	0	50	ADAA	in-vitro
c1ccc(C2=NCCN2)cc1	154435	BKCCAYLNRIRKDJ-UHFFFAOYSA-N	146.193	1.036	0	50	ADAA	in-vitro
CC(=O)c1ccc(C(=O)O)s1	156366	LIKIMWYKJUFVJP-UHFFFAOYSA-N	170.189	1.649	0	50	ADAA	in-vitro
O=C(O)c1ccc(CN2CCCC2)o1	316391	XMFACEUEFDPCDJ-UHFFFAOYSA-N	195.218	1.574	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)Cc1ccsc1	2575669	AZWUDBISUBOQFK-ZETCQYMHSA-N	185.248	1.093	0	50	ADAA	in-vitro
Nc1ccccc1-c1nc[nH]n1	6896574	NYMHNGVJCDTDPP-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
O=C(O)c1ccccc1N1CCCC1	8701836	SSALRORMOVCZTK-UHFFFAOYSA-N	191.230	1.985	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](CC)n1ccnc1	12396131	RHAAIBCLVLGQBU-MRVPVSSYSA-N	182.223	1.397	0	50	ADAA	
COc1cccc(C)c1C=O	14488699	QLUHWZADTAIBKK-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
C[C@H]1CCc2c(C(=O)O)n[nH]c21	15444633	NFQIURPKSWTDGP-BYPYZUCNSA-N	166.180	1.158	0	50	ADAA	in-vitro
Cc1cc(Br)n(C)n1	15444666	MGDIZQXZNAILTO-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
COCc1ccc(CN)cc1	20283217	YODLUZCGKXCOGJ-UHFFFAOYSA-N	151.209	1.292	0	50	ADAA	in-vitro
NC(=O)/C=C/c1cccc(F)c1	25723331	DKGHNLLBYRFJRC-SNAWJCMRSA-N	165.167	1.324	0	50	ADAA	
COC(=O)c1ccc(CN)c(Cl)c1	32914731	VXLLMVXXEXMLNL-UHFFFAOYSA-N	199.637	1.585	0	50	ADAA	in-vitro
COC(OC)c1ccoc1	39270994	KUETZVIRNLYYLC-UHFFFAOYSA-N	142.154	1.571	0	50	ADAA	
CCCC[C@](N)(CC)C(=O)OCC	39952006	PUFPKUWTAGCFPT-SNVBAGLBSA-N	187.283	1.847	0	50	ADAA	in-vitro
O=C(O)c1cnc2c(Cl)c[nH]c2c1	44712942	IAPDANAEZMNOEP-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
CCOC(=O)[C@H](N)CC1CCC1	51971832	LBMYKRXWOHTRIK-MRVPVSSYSA-N	171.240	1.067	0	50	ADAA	in-vitro
NC[C@@H]1CCCC(F)(F)C1	84239533	KUHHSYYOTFOMJB-ZCFIWIBFSA-N	149.184	1.771	0	50	ADAA	in-vitro
CNc1cncc(Br)n1	238346187	XBONNMDYIAXWCW-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	
C=CC(=O)N[C@@H](C(F)F)C1CC1	1875382889	VVNJBSHDOGPQKN-SSDOTTSWSA-N	175.178	1.332	0	50	ADAA	
Nc1nc2ccccc2cc1C(=O)O	1723442	PUBYDOJONNWFJJ-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
Nc1ccnc(N2CCCCC2)c1	5649163	XTCJYQFQKXYIMZ-UHFFFAOYSA-N	177.251	1.654	0	50	ADAA	in-vitro
N[C@H]1COc2ccc(F)cc21	8699622	YSCBVVODVORHGP-ZETCQYMHSA-N	153.156	1.218	0	50	ADAA	in-vitro
O=C(c1cccs1)C1CCNCC1	11630757	QBJGQECJNLNPLJ-UHFFFAOYSA-N	195.287	1.930	0	50	ADAA	in-vitro
Fc1cccc2c1OCCN2	16083050	TUSAJTKBOABBTR-UHFFFAOYSA-N	153.156	1.630	0	50	ADAA	in-vitro
CCc1nn(C)c(N)c1CC	19090294	JGMHCAPAKGWERZ-UHFFFAOYSA-N	153.229	1.127	0	50	ADAA	
Cc1cc(C=O)cc(C)c1OCCO	20424465	PBIWVVONGPLSAJ-UHFFFAOYSA-N	194.230	1.487	0	50	ADAA	in-vitro
COc1nc(Cl)ccc1N	35567197	NBYVIQCFOQQXPZ-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
N[C@H](CO)C(F)(F)c1ccccc1	39248389	CBOLUWLXNCPXRF-MRVPVSSYSA-N	187.189	1.098	0	50	ADAA	
NC1(c2ccc(F)c(F)c2)CC1	40457223	JDLOWXCENGEIOR-UHFFFAOYSA-N	169.174	1.913	0	50	ADAA	in-vitro
COC[C@@H](C)C1CCNCC1	42383898	CLHALIZKGLFJAS-MRVPVSSYSA-N	157.257	1.269	0	50	ADAA	
CN(C)c1cncc(Cl)n1	42384080	IEITVVMHFLZNPZ-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
CCOC(=O)CCCNC1CC1	59570918	UCNZSFZXVOKJFC-UHFFFAOYSA-N	171.240	1.082	0	50	ADAA	
COc1ccc(OC)c(CN(C)N)c1	71507336	VMZUBSZNZVXDBJ-UHFFFAOYSA-N	196.250	1.009	0	50	ADAA	
CC(C)(C)OC(=O)N1CCC12COC2	72194279	FIFKIIBTYOOVJD-UHFFFAOYSA-N	199.250	1.396	0	50	ADAA	in-vitro
NCCOCCOCc1ccccc1	74495320	SQXOAFKQZRVRTF-UHFFFAOYSA-N	195.262	1.179	0	50	ADAA	in-vitro
O=C1CCC(c2cnccn2)CC1	114262923	NZYFNPGQFHMXCL-UHFFFAOYSA-N	176.219	1.703	0	50	ADAA	
O=C(O)[C@H]1NCCc2ccsc21	141606913	OCEBBRCFHOQOQC-LURJTMIESA-N	183.232	1.020	0	50	ADAA	
COC(=O)c1cc(N)c(F)cc1C	159860315	FCVMUYADSWTKEJ-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	in-vitro
CO[C@@H](CO)CC(C)C	200701280	NDFFPLBEHACTGF-SSDOTTSWSA-N	132.203	1.040	0	50	ADAA	
Cc1ccc2c(c1N)NCC2	211834752	LVJXPVOLSSFAKV-UHFFFAOYSA-N	148.209	1.545	0	50	ADAA	
CCOC(=O)c1[nH]c(C2CC2)nc1N	219848993	NQOHEQIAUJUFSD-UHFFFAOYSA-N	195.222	1.046	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C=C[C@@H](C3)[C@@H]21	253615911	MFZJGMQSIBNILS-QVOUBLHBSA-N	176.259	1.825	0	50	ADAA	
c1ccc(C23CC(CN2)C3)cc1	258095963	XGNBBZIYJQLHAP-UHFFFAOYSA-N	159.232	1.895	0	50	ADAA	in-vitro
COC(=O)c1c(C)cnnc1Cl	259927490	AMMLBZCYTBOEQN-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	
CN(C)C(=O)N[C@@H]1CCCC[C@H]1F	307258451	JUQXXBAZYZMRKY-HTQZYQBOSA-N	188.246	1.538	0	50	ADAA	
C[C@H](CC(=O)O)C1CCC(N)CC1	1857782964	GDQIXYKQWJQIFK-AFPNSQJFSA-N	185.267	1.615	0	50	ADAA	
CC(=O)c1c[nH]cc1C	76525	CBTWAEGIWMBHTC-UHFFFAOYSA-N	123.155	1.526	0	50	ADAA	biogenic
C[C@H]1[C@@H](c2ccccc2)NC(=O)N1C	155845	BGPAZBKCZVVZGF-WPRPVWTQSA-N	190.246	1.771	0	50	ADAA	
CC(=O)CC(=O)Nc1cccc(O)c1	1649127	NEHVFMRVVFBITB-UHFFFAOYSA-N	193.202	1.310	0	50	ADAA	
CCC[C@H](N)[C@H](O)c1ccccc1	1707601	JBCQBAFOLVIDBV-WDEREUQCSA-N	179.263	1.847	0	50	ADAA	in-vitro
S=c1ccnc(S)[nH]1	2023508	ZEQIWKHCJWRNTH-UHFFFAOYSA-N	144.224	1.428	0	50	ADAA	
Fc1cccnc1Br	2598979	IFGLECYAEGYLSJ-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
CCC[C@H](O)[C@H](C)[C@@H](C)O	3851373	ZMWAURRHTDCQCX-PRJMDXOYSA-N	146.230	1.164	0	50	ADAA	
C[C@@H](O)c1cccs1	6037199	WUNFIVTVJXZDDJ-RXMQYKEDSA-N	128.196	1.801	0	50	ADAA	in-vitro
Cc1ccc([C@H]2CCCN2)cn1	22063529	WZVVISVPTUREQN-SNVBAGLBSA-N	162.236	1.815	0	50	ADAA	in-vitro
COc1cccc(OC)c1[C@@H](C)N	34256854	LXTFHNHLQMVBTK-SSDOTTSWSA-N	181.235	1.724	0	50	ADAA	
O=Cc1ncc(F)cc1F	39061245	LNBLQSIETHAQMW-UHFFFAOYSA-N	143.092	1.172	0	50	ADAA	in-vitro
O=C(O)c1cnn2cc(Cl)ccc12	44185270	YLAZZSDUXQKRDN-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
OC[C@]12CC=CC[C@]1(CO)CC2	45027639	FTHWXPVRFHVDMX-NXEZZACHSA-N	168.236	1.088	0	50	ADAA	
Clc1ccc2c(n1)COC2	95831055	HGLLKIPTUBJJAC-UHFFFAOYSA-N	155.584	1.765	0	50	ADAA	in-vitro
CC(C)=CN1CCOCC1	100134331	RSEUOMWVYSLIKM-UHFFFAOYSA-N	141.214	1.242	0	50	ADAA	
Clc1ccc(-c2cn[nH]c2)nn1	146010613	QMWYXCNBZRQEFI-UHFFFAOYSA-N	180.598	1.520	0	50	ADAA	in-vitro
Cc1c2cccc(N)c2nn1C	219348242	HSSALITUQIXDAK-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	
O=CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	254309542	OQWFGJSSTQRQQM-NZHYYXIDSA-N	180.247	1.984	0	50	ADAA	
CN1C[C@H](N(C)C)CCCC=CC1=O	254451088	QOWWLQWXJMZYGB-SNVBAGLBSA-N	196.294	1.115	0	50	ADAA	
COC(=O)C[C@H]1CC[C@@H](C)C1	306764932	VRWLMHRDOAHZKK-SFYZADRCSA-N	156.225	1.986	0	50	ADAA	
C[C@@H]1C(=O)[C@H](C)[C@H]2C[C@@H](CO)C[C@H]1C2	307560318	QDLNNXZDIHDFDA-SSRBZLIGSA-N	196.290	1.866	0	50	ADAA	in-vitro
CCCCn1cnn2cccc2c1=O	408525223	PTUGODOUWLPZCH-UHFFFAOYSA-N	191.234	1.296	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@H](C(C)C)C1	952884484	HIWCUQDZYJIZEP-UWVGGRQHSA-N	197.278	1.492	0	50	ADAA	
N[C@@H]1CC[C@]2(C1)CC2(F)F	1772715747	IETTUUGZJRUQRN-RITPCOANSA-N	147.168	1.523	0	50	ADAA	
NCC1(C2=CCOCC2)CCC1	1772799852	TZWJYFKKHRHEHK-UHFFFAOYSA-N	167.252	1.462	0	50	ADAA	
CC(=O)Nc1ccc(F)cc1F	151118	WOHLPEUHFSHZAN-UHFFFAOYSA-N	171.146	1.923	0	50	ADAA	in-vitro
NC[C@H]1OCCc2ccccc21	326273	ILJDAFPFCCVDKU-SNVBAGLBSA-N	163.220	1.259	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)cc1	332748	ZEYHEAKUIGZSGI-UHFFFAOYSA-N	152.149	1.393	0	50	ADAA	endogenous,in-man
CCO[C@@H]1CCCO1	407008	JQYYUWHWGCJWTN-LURJTMIESA-N	116.160	1.159	0	50	ADAA	
CN1CCC[C@@H]1c1ccc[nH]c1=O	518827	HEPGBMFRBFJBBJ-SECBINFHSA-N	178.235	1.142	0	50	ADAA	
Cc1[nH]c(C(=O)O)c(C)c1C(=O)O	1711339	LGAFIBCWNKPENX-UHFFFAOYSA-N	183.163	1.028	0	50	ADAA	
Cc1cc2c([nH]1)CCCC2=O	2540011	HJIYEKHYUGHTAC-UHFFFAOYSA-N	149.193	1.842	0	50	ADAA	
Nc1c(F)cccc1C(=O)O	2574870	KUHAYJJXXGBYBW-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
Cc1ccccc1-c1cn[nH]c1N	4234982	WWFKIHIEPGLINR-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
COc1ccc(/C=C\C(=O)O)cc1	4701527	AFDXODALSZRGIH-DAXSKMNVSA-N	178.187	1.793	0	50	ADAA	
CSC1=NC(=O)Cc2ccccc21	4759876	KINUNYDFNZRESH-UHFFFAOYSA-N	191.255	1.879	0	50	ADAA	
CCCCC(=O)N1C[C@H](C)O[C@@H](C)C1	5217934	DEZBVYKDIIJFKN-UWVGGRQHSA-N	199.294	1.812	0	50	ADAA	
CCc1ccncc1	8294961	VJXRKZJMGVSXPX-UHFFFAOYSA-N	107.156	1.644	0	50	ADAA	
COc1ccc2[nH]c(C)cc(=O)c2c1	8673128	JEFIWGFOCYLOLA-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	in-vitro
COc1ccc([C@@H](CN)N(C)C)cc1	19362035	DIFDGMFDUHMXCH-LLVKDONJSA-N	194.278	1.257	0	50	ADAA	in-vitro
CC(C)CCSc1ncnc(N)n1	20468577	AYLUURKYJATKRV-UHFFFAOYSA-N	198.295	1.592	0	50	ADAA	
COC(=O)[C@H]1CCC(C)(C)CC1=O	33822737	BHMOBBBEXFZLKW-ZETCQYMHSA-N	184.235	1.555	0	50	ADAA	in-vitro
Nc1nc(-c2cccc(O)c2)ns1	36753269	KFRAGFDXGQAIJT-UHFFFAOYSA-N	193.231	1.493	0	50	ADAA	in-vitro
COC(=O)c1ncc(Cl)cc1F	47202588	CSCZOWZTTGYYRE-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
Nc1cccc2c1ccn2CC(=O)O	49538515	FBUKGBFOOAVIJN-UHFFFAOYSA-N	190.202	1.308	0	50	ADAA	in-vitro
Cn1nccc1[C@H]1CCCCN1	67424459	PDHQNRUUIJHWGJ-MRVPVSSYSA-N	165.240	1.235	0	50	ADAA	in-vitro
Nc1cc(Cl)ncc1C(=O)O	72188043	OMMNRIZZCGZOIK-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
O[C@@H]1CCC(F)(F)C1	76570985	UXEMHKAZXAHULD-SCSAIBSYSA-N	122.114	1.167	0	50	ADAA	
COC(=O)[C@@H]1CCC(F)(F)C1	91692840	ADUIVPFOAZXVOE-RXMQYKEDSA-N	164.151	1.595	0	50	ADAA	in-vitro
CC(C)Sc1cn[nH]c1	116908457	AOUDLJSGJVYGBF-UHFFFAOYSA-N	142.227	1.910	0	50	ADAA	in-vitro
Cc1cc2c(cc1O)CCNC2	212165703	FDXZIUUNEVMSBB-UHFFFAOYSA-N	163.220	1.346	0	50	ADAA	
Cn1ccc2ncc(C(=O)O)cc21	219478190	QAKWYQJQTAJFER-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	
CN(C)[C@H]1CCCCCNC1	238297896	SZVWJRGQHJOCAY-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	
C1[C@H]2[C@@H]1[C@H]1[C@@H]2[C@H]2[C@@H]3C[C@H]3[C@H]12	253588559	HUDWQNAHKGCFLU-CJBKRGIUSA-N	132.206	1.764	0	50	ADAA	
CC(C)[C@@H]1NC(=O)C12CC=CC2	307447660	IZOWYEJBPOAWDA-QMMMGPOBSA-N	165.236	1.477	0	50	ADAA	
Cc1c(C)n(C)ccc1=N	334138923	FIRYLOGXLIWCRS-UHFFFAOYSA-N	136.198	1.121	0	50	ADAA	
O=C(O)c1ncnc2sccc12	407985579	VOXKHPSKDOLCAC-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	
O=C(O)c1cccc2c(O)nncc12	1875287672	UGESCAFFPWXYJU-UHFFFAOYSA-N	190.158	1.034	0	50	ADAA	
OCCNCc1ccc(Cl)cc1	1648978	IEQFRJNTIYEFTM-UHFFFAOYSA-N	185.654	1.422	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H]1O	2014257	BVIJQMCYYASIFP-RITPCOANSA-N	100.161	1.167	0	50	ADAA	
CCc1cccnc1	2034880	MFEIKQPHQINPRI-UHFFFAOYSA-N	107.156	1.644	0	50	ADAA	endogenous,in-man
CC(C)c1cc(C(N)=O)c(N)s1	2507047	QEEWCVLNVDMSCP-UHFFFAOYSA-N	184.264	1.553	0	50	ADAA	in-vitro
Nc1cnn(CC(F)(F)F)c1	2521254	FDXLDVHECBHMRI-UHFFFAOYSA-N	165.118	1.028	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1C[C@H]2C=C[C@@H]1C2	3096226	DRWRVXAXXGJZIO-DJLDLDEBSA-N	152.193	1.514	0	50	ADAA	in-vitro
C/C=C\C(=O)NCc1ccccc1	4582586	QLDAZEKDPMBLOR-KXFIGUGUSA-N	175.231	1.879	0	50	ADAA	
O=Cc1cnc2[nH]ccc2c1	6643325	HDANOCTXZFZIHB-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CNC(=O)NCc1ccccc1Cl	9875469	NJYSFYSJTHLLKP-UHFFFAOYSA-N	198.653	1.769	0	50	ADAA	
Cc1cc(N)cc(C(=O)O)c1	14985983	CWBYBPGSAFKSEJ-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro
Cc1ccc([C@H](C(=O)O)N(C)C)cc1	16739300	FPPJNXPDVUZZPS-SNVBAGLBSA-N	193.246	1.682	0	50	ADAA	in-vitro
Cc1cccc(C)c1OC1CNC1	19091799	KWVYNBCMSWIINH-UHFFFAOYSA-N	177.247	1.654	0	50	ADAA	in-vitro
Cc1cccc(C)c1NCCN	19732719	BNOBHEKBXWEIOI-UHFFFAOYSA-N	164.252	1.674	0	50	ADAA	
CCOC(=O)c1ccccc1C=O	22005609	IQYZISJXVKSMNW-UHFFFAOYSA-N	178.187	1.676	0	50	ADAA	
CN(C)CC(F)(F)F	31425436	PVSHBYHMVOHXIM-UHFFFAOYSA-N	127.109	1.110	0	50	ADAA	
CC(=O)c1ccc(C)cc1N	34190886	BDSDVMMCXGKRJO-UHFFFAOYSA-N	149.193	1.780	0	50	ADAA	
Nc1ccc(C(F)(F)F)c(O)c1	34768525	LNRBJHMNHMESFO-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	in-vitro
COC(=O)c1ccc2ncoc2c1	42784449	QIZBJGJDALUIEN-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
NCc1ccnn1-c1ccccc1	58836614	LWABEFKYXXCWOB-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
CC(=O)c1cnc2cccnc2c1	66054235	QBCLQROIFXPZDW-UHFFFAOYSA-N	172.187	1.832	0	50	ADAA	in-vitro
CCNC(=O)CCc1ccccc1F	72437429	XSEZFIPRAANJLG-UHFFFAOYSA-N	195.237	1.894	0	50	ADAA	
COc1cc(CO)ccc1Cl	83119801	QLZSSNHHXWSELG-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	in-vitro
Nc1cc(F)c(Cl)cc1C(=O)O	85344400	VTFCXMNTJYSFIR-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	in-vitro
Nc1cnc2c(O)cccc2c1	91692923	CHYHTAKZXPWRHO-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
N[C@H](C1CC1)C1(O)CCCC1	115995971	OPIYMATZFAECHB-MRVPVSSYSA-N	155.241	1.029	0	50	ADAA	
C[Si](C)(CCCO)CCCO	169814281	ASVVMCVLHJZVFT-UHFFFAOYSA-N	176.332	1.460	0	50	ADAA	
Cc1[nH]nc2c(F)cc(N)cc12	259313632	FLJNTULJKXEXOE-UHFFFAOYSA-N	165.171	1.593	0	50	ADAA	
COC(=O)c1ccc(O)nc1Cl	307302849	NZQFWBKMHDTZNM-UHFFFAOYSA-N	187.582	1.227	0	50	ADAA	
Nc1cccc2cc(C(=O)O)ncc12	689237989	KBYGGQCDDRXJQW-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
CC[C@@H]1CCC(=O)C[C@@H]1OC	725361372	LNEWTRSPGOYSGF-APPZFPTMSA-N	156.225	1.781	0	50	ADAA	
O=C1CCC2(CC1)CC[C@@H](C(=O)O)O2	953101470	YDEAWEQVACUTBX-QMMMGPOBSA-N	198.218	1.132	0	50	ADAA	
CN1Cc2ccccc2[C@@H]1N	1534067587	DIXXJKDDPGACOE-SECBINFHSA-N	148.209	1.089	0	50	ADAA	
COC(=O)[C@@H]1CCc2ccccc2N1	128487	ACEPYLDNGYGKDY-JTQLQIEISA-N	191.230	1.586	0	50	ADAA	in-vitro
O=Cc1ccc(Cl)nc1	169497	AFWWKZCPPRPDQK-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
Oc1cc(F)cc(F)c1F	389682	JNZQXSIWHRRMNO-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	
CCCC1(CCC)NC(=O)NC1=O	1667525	TVKULRRHIFBSPZ-UHFFFAOYSA-N	184.239	1.165	0	50	ADAA	
CCOc1ccc(O)c(C(=O)O)c1	2566004	ZZKFPIOJAOEMQL-UHFFFAOYSA-N	182.175	1.489	0	50	ADAA	
Cc1ccc(C)c(OCCN)c1	4227440	IYHRVDDDRMNGIC-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	
Nc1cc(-c2cccnc2)n[nH]1	4992729	USKHSGIEOVXVFW-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
O=C(NCc1ccco1)NC1CC1	9874403	HJQKQXMURSPKKP-UHFFFAOYSA-N	180.207	1.241	0	50	ADAA	
CN[C@@H](C)C(C)(C)C	12896144	WVNLIXPHUXNITQ-LURJTMIESA-N	115.220	1.640	0	50	ADAA	in-vitro
CC(C)OC(=O)[C@@H](N)c1ccccc1	19300220	ZKEXQEOLDNOTPG-JTQLQIEISA-N	193.246	1.638	0	50	ADAA	
Cc1ccn2c(C(=O)O)c(C)nc2c1	19798059	BDKHWMQAUGGNAQ-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	in-vitro
CC1=N[C@@H](C)O[C@@H]1C	29786463	YFSGRMONVCFYTC-PHDIDXHHSA-N	113.160	1.212	0	50	ADAA	endogenous,in-man
O=c1cc(O)c2ccsc2[nH]1	34068796	WZKFAAIOEBUBFO-UHFFFAOYSA-N	167.189	1.295	0	50	ADAA	in-vitro
COC(=O)C[C@H](C)N1CCCCCC1	34465135	SDHJSSYHXWOAEL-JTQLQIEISA-N	199.294	1.814	0	50	ADAA	
CC(C)(C)C1(N)CC1	54404918	NCBGTDPAYKAHSZ-UHFFFAOYSA-N	113.204	1.524	0	50	ADAA	in-vitro
COc1nc(N)c(Cl)cc1Cl	71256962	FXKBZRQXQZCUNI-UHFFFAOYSA-N	193.033	1.979	0	50	ADAA	
O=C(O)c1ncc(F)cc1Cl	75761046	PMWKRMOTCCVYFQ-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
Cc1ccc2cn[nH]c2c1O	80436804	DZUWYANMJFFUFN-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	
Cn1cc2cccc(F)c2n1	82048371	NUFYTAZKXBYYMY-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	in-vitro
FC(F)(F)OC1CCNCC1	91252398	XXGQGFIISHCNSE-UHFFFAOYSA-N	169.146	1.275	0	50	ADAA	in-vitro
NC1CC(Cc2ccccc2)C1	91692117	MUEQYQYEFFZRTO-UHFFFAOYSA-N	161.248	1.966	0	50	ADAA	in-vitro
CC[C@H]1CCCN1c1cc(F)ncn1	150001506	ZGJWKISOVXOOBB-QMMMGPOBSA-N	195.241	1.995	0	50	ADAA	
C[Sn](C)(C)C	169743039	VXKWYPOMXBVZSJ-UHFFFAOYSA-N	178.851	1.954	0	50	ADAA	in-vitro
COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230110628	SZSHRSFTBWQNMV-UYAYMFIHSA-N	188.226	1.704	0	50	ADAA	
COc1cc(O)c(F)cc1F	230844307	SQBBOHLRTWLMDL-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	
O[C@@]12CC[C@@H]3CC[C@H](CC1)[C@H]32	247705984	DSJRZUKMRBVKHA-CHIWXEEVSA-N	152.237	1.948	0	50	ADAA	
Nc1ccc2c(c1)NC(=O)CS2	54573	OTAZYXUGSKFPHN-UHFFFAOYSA-N	180.232	1.313	0	50	ADAA	in-vitro
CC(=O)Nc1ccsc1C(=O)O	80264	LLKLTQJOEPWBOE-UHFFFAOYSA-N	185.204	1.405	0	50	ADAA	in-vitro
CN[C@@H](C)COc1ccc(O)cc1	394243	XCSSUDXBLDREPC-QMMMGPOBSA-N	181.235	1.379	0	50	ADAA	
Oc1ccc(N2CCOCC2)cc1	1680404	GPPRMDWJKBFBMZ-UHFFFAOYSA-N	179.219	1.229	0	50	ADAA	
CC1CCNCC1	1693923	UZOFELREXGAFOI-UHFFFAOYSA-N	99.177	1.006	0	50	ADAA	
COc1ccc(C=O)c(OC)c1C	1698466	UOKAZUWUHOBBMD-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	in-vitro
COc1ccccc1C[C@H](C)C(=O)O	2043887	LCRORJOEAPJBDW-QMMMGPOBSA-N	194.230	1.958	0	50	ADAA	
Cc1cc(C)cc(NN)c1	2169262	VKYOURQWEVCZSX-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CCC[C@@H](CCC(=O)O)C(C)=O	2470134	SMBCWMTWMXZVCO-QMMMGPOBSA-N	172.224	1.857	0	50	ADAA	biogenic
CCC/C=C/COC(=O)[C@@H](C)O	2527910	CLRYHPFNHRAPPN-HQZHTGGTSA-N	172.224	1.267	0	50	ADAA	
Cc1nn(C)c(C)c1[C@H](C)N	2559679	ZTWKRDLLRAVAFV-YFKPBYRVSA-N	153.229	1.057	0	50	ADAA	in-vitro
Cc1cc(C)c(O)c(C(=O)O)c1	5276973	MCFGYHKPYCQXJH-UHFFFAOYSA-N	166.176	1.707	0	50	ADAA	
CCc1ccccn1	8294956	NRGGMCIBEHEAIL-UHFFFAOYSA-N	107.156	1.644	0	50	ADAA	in-vitro
CC/C=C\CCOC(=O)C(C)=O	14438727	LKNXTZXOBHAYSR-PLNGDYQASA-N	170.208	1.475	0	50	ADAA	endogenous,in-man
Nc1cc(F)c2cn[nH]c2c1	14983251	BDBVJTWZOAYBSD-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
CC(=O)c1cc(O)ccc1F	14989323	IYTWDJSAUFFBRM-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
Cc1nc(Cl)cc(-n2cccn2)n1	15021115	CVEVLWOIJHYNBQ-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	in-vitro
CNCc1cc(-c2ccccn2)no1	19089221	YZHJKDVETOQDHE-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	
O=Cc1ccccc1Cn1cccn1	19089386	GTXQNNIQUDFPEJ-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
Nc1ccc2ncc(Cl)n2c1	36988212	QDLZPNPPBRGUDJ-UHFFFAOYSA-N	167.599	1.570	0	50	ADAA	in-vitro
N[C@H]1CC[C@@H](O)c2ccccc21	59946911	PYNGJNRUPBSSJG-VHSXEESVSA-N	163.220	1.514	0	50	ADAA	
c1ccc(-c2cn3c(n2)CNCC3)cc1	62605637	NKCGDURSSXFSLH-UHFFFAOYSA-N	199.257	1.653	0	50	ADAA	in-vitro
O=C(O)C1CC(O)(c2ccccc2)C1	88077391	PAVXBGIOIYHQMN-UHFFFAOYSA-N	192.214	1.369	0	50	ADAA	in-vitro
CC(C)Sc1cnc[nH]1	104704953	WQWIHOYNGVJBSO-UHFFFAOYSA-N	142.227	1.910	0	50	ADAA	
C=CC(=O)N[C@H](CC)c1ncc[nH]1	135388169	LUBRUTCKFMHACF-SSDOTTSWSA-N	179.223	1.163	0	50	ADAA	
O=C(CCCCCO)N1CCCCC1	196229944	YJLPLWVTRRXHKD-UHFFFAOYSA-N	199.294	1.552	0	50	ADAA	
OCC12CCC(O)(CC1)CC2	196667649	SLPTVDBWTSIOKW-UHFFFAOYSA-N	156.225	1.064	0	50	ADAA	in-vitro
C[C@@]1(CO)CCN1Cc1ccccc1	198620585	WBDSZTLSLJMLIR-LBPRGKRZSA-N	191.274	1.643	0	50	ADAA	
Cc1c[nH]c2nc(C(=O)O)ccc12	206023559	GWKGSDOEYYOGJU-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
CC1(C)[C@H](O)[C@@H]2CCCO[C@H]21	216330216	OGUSPLVPTTWVRC-XLPZGREQSA-N	156.225	1.182	0	50	ADAA	in-vitro
c1ccc([C@H]2COC3(COC3)N2)cc1	238048650	CPINVKYVAZMCNX-SNVBAGLBSA-N	191.230	1.074	0	50	ADAA	
C[C@@H]1CN[C@H]2CCCC[C@H]2O1	238854506	OBXYMHAJTBIDRM-HRDYMLBCSA-N	155.241	1.306	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CC[C@@H]2CCCN[C@H]2C1	239432906	WVVILWUFQOWLQE-AXFHLTTASA-N	197.278	1.470	0	50	ADAA	
C=CC(=O)N1CC[C@@H](c2ccco2)C1	328597131	DTGDDMZAKRRECY-SECBINFHSA-N	191.230	1.782	0	50	ADAA	
C[C@H]1C(=O)Nc2nccc(Cl)c21	498050804	CEYIBCMTNLIYPN-SCSAIBSYSA-N	182.610	1.791	0	50	ADAA	in-vitro
CN1C[C@H]2[C@H]3CC[C@@H](C[C@H]3CN)[C@H]2C1	601012549	KAUYATWEDCMQNH-NGDQXYMTSA-N	194.322	1.169	0	50	ADAA	
Cc1n[nH]c(C)c1[C@@H](C)N	54781	BDDVQOCZUMFMRH-SCSAIBSYSA-N	139.202	1.046	0	50	ADAA	
CNc1ccc(OC)cc1	391198	JFXDIXYFXDOZIT-UHFFFAOYSA-N	137.182	1.737	0	50	ADAA	in-vitro
CCC[C@H](O)[C@@H](C)[C@H](C)O	394286	ZMWAURRHTDCQCX-FXQIFTODSA-N	146.230	1.164	0	50	ADAA	
COC(OC)c1cccc(N)c1	1656294	LFMCNJBSTUSMMC-UHFFFAOYSA-N	167.208	1.560	0	50	ADAA	
CCC(=O)C(C)C	2034716	HYTRYEXINDDXJK-UHFFFAOYSA-N	100.161	1.622	0	50	ADAA	endogenous,in-man
Cc1cnc2cccc[n+]2c1C	4426424	UVSKUXHFAAUYMP-UHFFFAOYSA-N	159.212	1.437	0	50	ADAA	
CC(=O)c1nc2ccc(F)cc2[nH]1	14988354	HKXGXGVWIPRDEP-UHFFFAOYSA-N	178.166	1.905	0	50	ADAA	in-vitro
c1cnc2c(c1)CCCO2	24190213	VXFMNHKLXSDLKL-UHFFFAOYSA-N	135.166	1.407	0	50	ADAA	in-vitro
O=Cc1ncc2ccccn12	24551398	UFDFAMUXKRGTJE-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
Nc1ccc2cc(C(=O)O)ccc2n1	26507206	RGFNYRASTCKUCA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
CNC(=O)[C@@H]1C[C@H]1c1ccccc1	34529164	XVWVXYDOVFHJSI-VHSXEESVSA-N	175.231	1.536	0	50	ADAA	
COc1c(N)cc(F)c(OC)c1F	39168780	IWVNUSZUKBDACW-UHFFFAOYSA-N	189.161	1.564	0	50	ADAA	
O=Cc1c(F)cnc2[nH]ccc12	44712706	QILHLWLSZHECBY-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	
COc1cccc2c1C(=O)CCO2	49588559	NDMGXDPNMNYBFW-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	
COC(=O)c1ccc(O)c(C(C)=O)c1	90225617	FPYAQSSSRQZXMS-UHFFFAOYSA-N	194.186	1.381	0	50	ADAA	in-vitro
O[C@H]1C=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	135740162	SIRXYHBXRXZGJQ-BQHMLIOBSA-N	148.205	1.355	0	50	ADAA	
CCCC(=O)C1C(=O)CCCC1=O	141170010	DDDFSNSXTSYLBZ-UHFFFAOYSA-N	182.219	1.294	0	50	ADAA	
O=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230110876	IQTLWVGPDBQIMN-CHIQAWFVSA-N	174.199	1.615	0	50	ADAA	
CC(C)(CC(=O)O)C(F)F	259133800	GFVUMPMTUSZRAR-UHFFFAOYSA-N	152.140	1.752	0	50	ADAA	
CC1(C)CC(C(=O)Nc2nc[nH]n2)C1	335085020	KCFVXNOWHXVNTO-UHFFFAOYSA-N	194.238	1.179	0	50	ADAA	
COC(=O)C1CC(NCC(C)C)C1	725377273	LUTAZARPIOLBOO-UHFFFAOYSA-N	185.267	1.184	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@H](C(C)C)C1	952884487	HIWCUQDZYJIZEP-ZJUUUORDSA-N	197.278	1.492	0	50	ADAA	
CC1CCC(O)([C@H](N)C(C)C)CC1	958528214	OSBXLXDXCSPLAP-HSOILSAZSA-N	185.311	1.911	0	50	ADAA	
CC=C(CC)C(=O)O	1857775763	KFSQJVOLYQRELE-UHFFFAOYSA-N	114.144	1.427	0	50	ADAA	
COc1cc(OC)cc(C(=O)O)c1	66023	IWPZKOJSYQZABD-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	biogenic,in-vitro
Cc1ccc([S@](C)=O)cc1	161048	FEVALTJSQBFLEU-SNVBAGLBSA-N	154.234	1.732	0	50	ADAA	in-vitro
COc1c(C)cnc(CO)c1C	169159	PSEPRWKZZJWRCB-UHFFFAOYSA-N	167.208	1.199	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)NN1c1ccccc1	395026	FIARATPVIIDWJT-MRVPVSSYSA-N	176.219	1.316	0	50	ADAA	
Cc1cnn(Cc2ccccc2)c1N	807914	SVINJSJPUAJVMO-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
N=C(N)Cc1cccs1	1442838	FGEMXCIELABZBO-UHFFFAOYSA-N	140.211	1.227	0	50	ADAA	in-vitro
CCCCc1nnc(N)s1	1871295	ZVMPWERUANCLFH-UHFFFAOYSA-N	157.242	1.463	0	50	ADAA	in-vitro
O[C@H](CF)c1ccccc1	2040598	FXOFPSAANUWIIM-MRVPVSSYSA-N	140.157	1.690	0	50	ADAA	
C[C@H](c1ccccc1)N1C[C@H]1CO	2526518	BMEHDCBKAUDFBH-BVAQLPTGSA-N	177.247	1.424	0	50	ADAA	
CN(C)CC[C@@H]1CCCCN1	2558599	VQWPLEFSACXKNE-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	in-vitro
c1ccc(-c2csnn2)nc1	3844531	SOYISIZZTHPRSO-UHFFFAOYSA-N	163.205	1.600	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)NC(=O)CO2	4207040	BKJFWHFUERNXLJ-UHFFFAOYSA-N	191.186	1.220	0	50	ADAA	in-vitro
C[C@H]1NCCc2sccc21	4218409	IKTLCKCXJUXCSP-ZCFIWIBFSA-N	153.250	1.955	0	50	ADAA	in-vitro
OC[C@]1(O)CC[C@H]2CCCC[C@H]2C1	5282888	VTQZYDUQPCYDPN-VWYCJHECSA-N	184.279	1.700	0	50	ADAA	
CC1(C)SC[C@H](CO)S1	5455208	MPNNLCONPWKVOX-YFKPBYRVSA-N	164.295	1.563	0	50	ADAA	
Cc1ccc2c(N)nc(N)nc2c1	5892584	ZUDXJVZWJQHECN-UHFFFAOYSA-N	174.207	1.103	0	50	ADAA	in-vitro
N[C@H](CC1CCCCC1)C(=O)O	12502778	ORQXBVXKBGUSBA-MRVPVSSYSA-N	171.240	1.369	0	50	ADAA	biogenic,in-vitro
NCc1cc(-c2cccnc2)no1	14949869	HQTBIZDUNOAXTD-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	
CCc1nc(C)c(C(=O)O)s1	19091417	RIJXYOPYBANALA-UHFFFAOYSA-N	171.221	1.712	0	50	ADAA	in-vitro
Fc1ccc(CN2CCOCC2)cc1	19635010	ALDOZKXIKPFFOY-UHFFFAOYSA-N	195.237	1.658	0	50	ADAA	in-vitro
COc1cncnc1Cl	19872633	CTMIYYREUVYVEL-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
CC[C@H](N)c1cn(C)nc1C	20104079	UDGSAUOMGAGNBT-QMMMGPOBSA-N	153.229	1.138	0	50	ADAA	
O[C@@H]1CCc2ncccc21	25920505	NIRSJDGVNWIEOA-MRVPVSSYSA-N	135.166	1.061	0	50	ADAA	
Nc1nc2cccc(Cl)c2c(=O)[nH]1	25970270	AUGOWPBMMBVYGB-UHFFFAOYSA-N	195.609	1.159	0	50	ADAA	
Brc1n[nH]c2cccnc12	35270071	SXDNKFXWUFUOBP-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
CN[C@@H](C)CNC(=O)OC(C)(C)C	39091089	FIOWXOCWQZXDSB-ZETCQYMHSA-N	188.271	1.119	0	50	ADAA	in-vitro
Cc1nc(N)cnc1Cl	72187442	OBKKXYGANVOGJS-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2ccccc2CO1	86051864	VXXPDVSKXQEYHP-VIFPVBQESA-N	178.187	1.213	0	50	ADAA	in-vitro
N[C@@H]1CCC[C@@H](OC2CCC2)C1	86603367	XQZUYSFOZSBNNY-PSASIEDQSA-N	169.268	1.825	0	50	ADAA	
NC(=O)c1ccncc1-c1ccccc1	114897178	RGZQKXROMUCPEO-UHFFFAOYSA-N	198.225	1.848	0	50	ADAA	
COc1cc(C(=O)O)cc2c1CCO2	218820615	HRIWCVZFEMKJCJ-UHFFFAOYSA-N	194.186	1.328	0	50	ADAA	
COC(=O)c1ccc(F)cc1C(=O)O	238390994	CQNZPJRXBLFSRT-UHFFFAOYSA-N	198.149	1.311	0	50	ADAA	
COc1ccc(C)cc1N	157578	WXWCDTXEKCVRRO-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
COc1ccc(CON)cc1	168976	MVSMBIBGGPSEHQ-UHFFFAOYSA-N	153.181	1.086	0	50	ADAA	in-vitro
CS(=O)(=O)/C=C/c1ccccc1	399385	RJQJJDKSNFBCFC-BQYQJAHWSA-N	182.244	1.702	0	50	ADAA	
OCc1ccc(F)cc1F	409278	NIJZBWHOHNWJBX-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vivo
CC[n+]1ccc(C)c(C)c1	1248116	YEQJYTQPDOEJJM-UHFFFAOYSA-N	136.218	1.611	0	50	ADAA	
CNC(=O)c1cc(Cl)ccn1	1389101	BGVBBMZMEKXUTR-UHFFFAOYSA-N	170.599	1.095	0	50	ADAA	in-vitro
c1coc(C2OCCO2)c1	1632701	FCACHSUJEMZCMK-UHFFFAOYSA-N	140.138	1.325	0	50	ADAA	in-vitro
OCCCCCCCC[C@H](O)CO	2569529	RHINSRUDDXGHLV-JTQLQIEISA-N	190.283	1.063	0	50	ADAA	in-vitro
COCCNCc1cccs1	4205752	XYXJSPNXSOZJFB-UHFFFAOYSA-N	171.265	1.484	0	50	ADAA	in-vitro
O[C@H]1CCc2ccccc2C1	4262125	JWQYZECMEPOAPF-JTQLQIEISA-N	148.205	1.536	0	50	ADAA	in-vitro
O=c1ccc(-c2ccco2)n[nH]1	6664908	WUTQMDHLNJSJPZ-UHFFFAOYSA-N	162.148	1.030	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2ccccc2S1	9953723	GSCAVDGYZRSZJS-QMMMGPOBSA-N	180.228	1.788	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](C)N1CCC(=O)O	11958168	KLFBXOOZFAFSOP-DTORHVGOSA-N	185.267	1.724	0	50	ADAA	
NCc1ccccc1OC(F)F	12360028	GGXXUJUQXAOYPK-UHFFFAOYSA-N	173.162	1.747	0	50	ADAA	in-vitro
CN(C)Cc1csc(C=O)c1	13483539	YTFYNRSMSLXOQO-UHFFFAOYSA-N	169.249	1.622	0	50	ADAA	in-vitro
Oc1noc2cccc(F)c12	14980224	LAMXJMFSONZHOP-UHFFFAOYSA-N	153.112	1.673	0	50	ADAA	
COc1cccc([C@@H](N)CCO)c1	19784044	LZAZWHZPRDEQQK-JTQLQIEISA-N	181.235	1.077	0	50	ADAA	
Clc1cnc2[nH]ccc2n1	35270076	RORAIVYFQFAIAF-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CCOc1ccc(O)cn1	39051813	BBEYKPDYKSDPNA-UHFFFAOYSA-N	139.154	1.186	0	50	ADAA	
Nc1ccc(Cl)c(F)c1C(=O)O	40254060	UTSMLAOLXKYKDS-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H](C(C)C)CC1=O	43762591	MZLCIDLERPVAGQ-JGVFFNPUSA-N	184.235	1.411	0	50	ADAA	
C1CCC(N2CCOCC2)CC1	56958888	BRKHZWFIIVVNTA-UHFFFAOYSA-N	169.268	1.651	0	50	ADAA	
Cc1cnc(Cl)c(N)c1N	71255696	BLARZXAWOHCFBD-UHFFFAOYSA-N	157.604	1.208	0	50	ADAA	
CCc1cccnc1OC	78326848	UBYYFTZOZBGUBH-UHFFFAOYSA-N	137.182	1.653	0	50	ADAA	
CCc1c(O)cccc1C(=O)OC	82046831	VHTOSWDSMXRKJC-UHFFFAOYSA-N	180.203	1.741	0	50	ADAA	
Cc1cccc2c(=O)cc(O)[nH]c12	95470199	IAZOMMRNDCZSIM-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	in-vitro
COC(=N)c1ccccc1	100009446	SISQKQNJHCDULL-UHFFFAOYSA-N	135.166	1.658	0	50	ADAA	in-vitro
Nc1cccc([C@H]2CCCNC2)n1	113247469	QEPULKVNZDZKLG-QMMMGPOBSA-N	177.251	1.131	0	50	ADAA	
N#CC[C@H]1CC[C@H](N)CC1	116869654	DZFWURNOMGMOCH-OCAPTIKFSA-N	138.214	1.418	0	50	ADAA	
Cc1cc([S@](=O)O)cs1	142261085	KUDYHBNYBXSPMY-UHFFFAOYSA-N	162.235	1.637	0	50	ADAA	
Cc1cccc(CCn2ccnn2)n1	699146026	XYQAZXVQBIIYGK-UHFFFAOYSA-N	188.234	1.224	0	50	ADAA	
CC[C@@H](F)C(=O)Nc1nccs1	1336944998	GUVWENIJINFSPN-RXMQYKEDSA-N	188.227	1.830	0	50	ADAA	
Nc1ccc(OCC(F)(F)F)nc1	78352	OJCXGRPKFISGAZ-UHFFFAOYSA-N	192.140	1.605	0	50	ADAA	in-vitro
COc1ccc(OCCC(=O)O)cc1	110481	SGTCAUQLJIKBMM-UHFFFAOYSA-N	196.202	1.549	0	50	ADAA	in-vitro
CSc1ccccc1N	391221	WBRPQQSADOCKCH-UHFFFAOYSA-N	139.223	1.991	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](CO)[C@@H](CO)C1	1319230	VLTRIBKOTVZSAS-HRDYMLBCSA-N	158.241	1.023	0	50	ADAA	
CN(C)C(=O)c1cc(Cl)ccc1N	1709774	KXTKTZUWGKFUIS-UHFFFAOYSA-N	198.653	1.624	0	50	ADAA	in-vitro
CC(C)(N)[C@@H](O)c1ccccc1	2019098	QFTWUVJQXPFWNM-VIFPVBQESA-N	165.236	1.457	0	50	ADAA	in-vitro
COc1ccc([C@@H]2CNCCO2)cc1	2513058	PLULTGXHWIAVIR-NSHDSACASA-N	193.246	1.356	0	50	ADAA	in-vitro
CN(CCCN)c1ccccc1	2556905	WGHBKYWUOOANEX-UHFFFAOYSA-N	164.252	1.472	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@@H]2CCCCCC[C@@H]12	4269508	KMVUZOKHFFJNCT-HTQZYQBOSA-N	197.234	1.796	0	50	ADAA	
CC1(C)Oc2cccnc2NC1=O	5314983	DMLNXUUGRSBBBR-UHFFFAOYSA-N	178.191	1.191	0	50	ADAA	in-vitro
CNCc1cc2ccccc2n1C	9239719	BMINWSYCLTUQSH-UHFFFAOYSA-N	174.247	1.898	0	50	ADAA	
COc1cc(C)c(CC(=O)O)cc1C	12404885	BZYRUMRNNRVIAW-UHFFFAOYSA-N	194.230	1.939	0	50	ADAA	
COC(=O)[C@@](C)(N)Cc1ccccc1	19594739	DAOFJPZFGBKAMZ-NSHDSACASA-N	193.246	1.120	0	50	ADAA	in-vitro
CC(=O)c1ccc(F)cc1N	34245848	CTGQOICFEKCNSV-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
O=C1NCCc2cc(F)ccc21	34413225	QAYARJVVFMRVQJ-UHFFFAOYSA-N	165.167	1.112	0	50	ADAA	in-vitro
CC(=O)c1cccc2cnn(C)c12	36533319	XGYYSLYITFEONB-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
Nc1nc2c(F)cccc2[nH]1	54405087	SEBBYGDROFRJJG-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
Cc1cccc(C2(N)COC2)c1	67802762	GANCONMRBUYMQJ-UHFFFAOYSA-N	163.220	1.179	0	50	ADAA	
CON(C)C(=O)/C=C/C(F)(F)F	72267130	SXKYBBUJTGYOIJ-ONEGZZNKSA-N	183.129	1.125	0	50	ADAA	in-vitro
CC(C)C[C@@H](CCO)C(=O)O	86338501	HWIFELGXHYZXLP-SSDOTTSWSA-N	160.213	1.116	0	50	ADAA	
COc1ncc([N+](=O)[O-])c(Cl)n1	115078958	FQJLDJKZYLWSEL-UHFFFAOYSA-N	189.558	1.047	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)C1CCNCC1	118447318	KBQUFOYZOQRUEW-QMMMGPOBSA-N	185.267	1.185	0	50	ADAA	
C[C@@H]1CC[C@](N)(CO)c2ccccc21	167497535	JURCSVPNGRJHOL-SKDRFNHKSA-N	191.274	1.730	0	50	ADAA	
COC(=O)C12CCC(C=O)(CC1)C2	218368267	NGDFDRUFDXBPKV-UHFFFAOYSA-N	182.219	1.309	0	50	ADAA	
Nc1nccc(C(F)F)c1F	238698290	NOLBGZAWHKZWEV-UHFFFAOYSA-N	162.114	1.741	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@H](S(N)(=O)=O)C1	252211123	YDNNYKRBWNVIII-JIGDXULJSA-N	191.296	1.100	0	50	ADAA	
CC1(C)NCCO[C@@H]1C(F)(F)F	958720364	YJNWNAWDPBAUOR-YFKPBYRVSA-N	183.173	1.316	0	50	ADAA	
O=C(O)[C@@]12CCC[C@@H]1C2(F)F	1772715704	SRBHXVYJADAQOA-UJURSFKZSA-N	162.135	1.506	0	50	ADAA	
O=Cc1cccc(-n2cccn2)c1O	1857778349	BKLCXTURCKSAAY-UHFFFAOYSA-N	188.186	1.390	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CSC[C@@H](C2)C1	1857782963	GAWIFYJHSBEVNM-RNLVFQAGSA-N	186.276	1.850	0	50	ADAA	
Cc1ccc(-c2nonc2N)cc1	128490	VBTZFADUAHZZJW-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)n1cncn1	156800	XWUFRDJEUOAMNW-UHFFFAOYSA-N	169.184	1.061	0	50	ADAA	in-vitro
COc1ccc(N)c2ncccc12	267440	MFLLTRMMFHENCM-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
CC(C)[C@H]1NC(=O)OC1(C)C	396161	QICFUFOXXNIZFF-ZCFIWIBFSA-N	157.213	1.529	0	50	ADAA	
c1cncc(CNC2CC2)c1	873697	BZFHAPIXJIHOOF-UHFFFAOYSA-N	148.209	1.334	0	50	ADAA	in-vitro
O=C(O)[C@@H](F)c1ccccc1	2140957	ATPPNMLQNZHDOG-ZETCQYMHSA-N	154.140	1.782	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)c(F)c1	2558779	IYUSGKSCDUJSKS-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
CS[C@@H](C)c1nnc(N)s1	3716263	WBROPIITXGDDAW-VKHMYHEASA-N	175.282	1.544	0	50	ADAA	in-vitro
NCCCc1ccco1	3882734	BMBNEIGPGNXTRH-UHFFFAOYSA-N	125.171	1.171	0	50	ADAA	in-vitro
O=C(O)c1cc(Br)c[nH]1	4218180	YUWKEVJEMKKVGQ-UHFFFAOYSA-N	189.996	1.475	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](C(F)(F)F)C(=O)O1	4266597	QYTOOVCITOVYEL-QWWZWVQMSA-N	168.114	1.500	0	50	ADAA	
CCCOc1ccccc1CO	9280646	XUNHRWOLRPWIIC-UHFFFAOYSA-N	166.220	1.968	0	50	ADAA	in-vitro
O=C(c1ccccc1)[C@H]1CCCNC1	11630720	TXXOWSICLRODES-NSHDSACASA-N	189.258	1.869	0	50	ADAA	in-vitro
Fc1ccc2cn[nH]c2c1	14984745	CFMZDEQEVCDMRN-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
COC(=O)c1ncccc1F	15684432	CZBVTGOJEKVWBB-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
CNCCCOc1ccccc1F	16941934	TWZJXWNTOQIRIV-UHFFFAOYSA-N	183.226	1.814	0	50	ADAA	in-vitro
CC[C@H](N)c1cccnc1	19091641	VQGKOCARCUCUMC-QMMMGPOBSA-N	136.198	1.491	0	50	ADAA	in-vitro
Nc1ncc(Cl)cc1Cl	19230138	OCWBGKZFOYMCCN-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
NCc1nc(-c2ccc(F)cc2)no1	20216366	PIQUZURVXAWOPF-UHFFFAOYSA-N	193.181	1.334	0	50	ADAA	in-vitro
CNC1Cc2ccccc2C1	27860957	SXWZQUCTTOBHJT-UHFFFAOYSA-N	147.221	1.373	0	50	ADAA	in-vitro
CCOC(=O)CC1(CN)CCCCC1	34574771	PQCNPWAMVMHDID-UHFFFAOYSA-N	199.294	1.849	0	50	ADAA	in-vitro
O=C(O)CCC1(CC(=O)O)CC1	45071189	BADYWVXUXAIUOE-UHFFFAOYSA-N	172.180	1.106	0	50	ADAA	
CCOC(=O)c1ccc(O)cc1F	47202831	MWKPJOZJIAQHTB-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	in-vitro
O=Cc1cccc(-c2ccc[nH]c2=O)c1	65337683	RUQRQWYHTOKILN-UHFFFAOYSA-N	199.209	1.854	0	50	ADAA	
Cc1nc2ccc(CO)cc2o1	75411172	SFCHIWNAOMJWLM-UHFFFAOYSA-N	163.176	1.629	0	50	ADAA	in-vitro
O=C(O)C1(CC(F)F)CCC1	86350235	YVDNLJJRPYJSCF-UHFFFAOYSA-N	164.151	1.897	0	50	ADAA	
COc1cnc(C)cc1C(=O)O	98103326	HDLPWXZKGGFVRT-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	
C1=C[C@]23C=C[C@]2(C=C1)COC3	101045393	ORZVOIJGHRHZTD-NXEZZACHSA-N	146.189	1.685	0	50	ADAA	
NCc1ccc(N2CCCC2)cn1	122358026	IUTDTJHXEVTFIL-UHFFFAOYSA-N	177.251	1.141	0	50	ADAA	in-vitro
CC(C)CN1CC[C@@H]2NCCC[C@@H]2C1	128868776	XMCDUBXERYSHNR-NEPJUHHUSA-N	196.338	1.716	0	50	ADAA	
CC(=O)O[C@@H]1C[C@@H]2C=C[C@@H]1C2	169677043	DRWRVXAXXGJZIO-IWSPIJDZSA-N	152.193	1.514	0	50	ADAA	
OCc1ccc(F)nc1C(F)(F)F	221480500	VMQPVJADWIMNQB-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
O=C1OCc2ccc(Cl)nc21	238531124	XJBMTYQPPVEEFN-UHFFFAOYSA-N	169.567	1.405	0	50	ADAA	
C=CC(=O)Nc1cn(C)nc1C(C)C	300885304	AHOJRRQZIUAHTM-UHFFFAOYSA-N	193.250	1.668	0	50	ADAA	
Cn1cc(-n2ccc(C=O)c2)cn1	334163837	MISJBFIEJTZSMH-UHFFFAOYSA-N	175.191	1.023	0	50	ADAA	
CC(C)N[C@H]1CCC=CCC[C@H]1O	379257708	PFOMPNVHPJKOCU-WDEREUQCSA-N	183.295	1.844	0	50	ADAA	
Cc1nn2c(c1C(=O)O)CCCC2	1857778305	WLFKJEVYZNZGEF-UHFFFAOYSA-N	180.207	1.226	0	50	ADAA	
O=C(O)C(F)(F)c1ccccc1	134017	PFKSLFZFBCIJOI-UHFFFAOYSA-N	172.130	1.863	0	50	ADAA	
O=C(O)c1ccc2cnccc2n1	154200	OZZMWXQJCJUCEJ-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
CC(=O)Cc1cccs1	163136	FOWXQMONAFWJAD-UHFFFAOYSA-N	140.207	1.880	0	50	ADAA	in-vitro
Oc1ccc(F)cc1	164463	RHMPLDJJXGPMEX-UHFFFAOYSA-N	112.103	1.531	0	50	ADAA	in-vitro
c1cc(-c2cnco2)ccn1	165055	AFQAOCIKCVFASO-UHFFFAOYSA-N	146.149	1.737	0	50	ADAA	in-vitro
CCN1CCC(N2CCCCC2)CC1	279781	ZAWZBNVKNOJTFZ-UHFFFAOYSA-N	196.338	1.957	0	50	ADAA	
COCC(=O)Nc1ccccc1Cl	383677	VLAVWCUMZYSYIB-UHFFFAOYSA-N	199.637	1.925	0	50	ADAA	
CCOC(CSC)OCC	394098	FMRPQNGHKPJXCZ-UHFFFAOYSA-N	164.270	1.749	0	50	ADAA	in-vitro
CS(=O)(=O)c1ccccc1Cl	1509330	NXARIPVZOXXAAG-UHFFFAOYSA-N	190.651	1.744	0	50	ADAA	in-vitro
CC(=O)CCN1CCCCCC1	1851488	HFIIJQUYRMBXPX-UHFFFAOYSA-N	169.268	1.842	0	50	ADAA	
C[C@H](O)CCNC(=O)OC(C)(C)C	2541569	IDXKPWMYURAXTA-ZETCQYMHSA-N	189.255	1.282	0	50	ADAA	
CNc1cccc(OC)c1	2551267	ZFMZSZMUFWRAOG-UHFFFAOYSA-N	137.182	1.737	0	50	ADAA	
CC(C)C(C)(C)N	3627630	YQNVPNRHJFZONU-UHFFFAOYSA-N	101.193	1.380	0	50	ADAA	in-vitro
C[C@@H]1CC(C(=O)O)=C(C(=O)O)[C@@H](C)C1	4582522	BXEHASASRLOLKY-WDSKDSINSA-N	198.218	1.518	0	50	ADAA	
Nc1n[nH]c2ccc(F)cc12	6188243	UWLBVJRYQQUECL-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OCC[C@@H]2N	11849004	VLFWKNOFAQNDID-VIFPVBQESA-N	163.220	1.777	0	50	ADAA	
CCOCC1CCNCC1	12138174	GXKNDCQREJHGRQ-UHFFFAOYSA-N	143.230	1.023	0	50	ADAA	in-vitro
N[C@H]1CCCN(Cc2cccnc2)C1	20479356	OJBZNCNRSNSXCX-NSHDSACASA-N	191.278	1.005	0	50	ADAA	in-vitro
COc1cncc(C(C)=O)c1	35270311	NCDNULVIERIXPT-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	
CC(C)c1n[nH]c(Cl)n1	36047656	JDIJNDYVYVYVND-UHFFFAOYSA-N	145.593	1.582	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(OC)c1C	44199131	NNTRIOQTTOYTQT-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	
Nc1cc(Cl)c(Cl)nc1N	71255781	CHGCWQGIACIHHI-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	in-vitro
CC1(C)CC(C)(C)C(=O)NC1=O	71773976	ONDLMOXZQBYACX-UHFFFAOYSA-N	169.224	1.085	0	50	ADAA	
O=C(O)c1cncc2cc(O)ccc12	118888780	DDHLYYXKRIGWMQ-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
COc1cc(C)cnc1OC	144334718	WUBCRGKATAXSOL-UHFFFAOYSA-N	153.181	1.407	0	50	ADAA	
Cc1c(N)cnn1C1CCN(C)CC1	148630729	SMFCMJXDYRFFQL-UHFFFAOYSA-N	194.282	1.040	0	50	ADAA	
Cc1ccc(NC2CC(N)C2)cn1	164640599	SRJKQHBCJPLECG-UHFFFAOYSA-N	177.251	1.292	0	50	ADAA	
COC(=O)c1c(C)ccc2[nH]ncc12	238321136	ZXPHSOOQQVFEEN-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	in-vitro
Cc1ccc(N[C@@H]2CO[C@@H](C)C2)cn1	401911631	LRKWBVIVKVXYNO-ONGXEEELSA-N	192.262	1.979	0	50	ADAA	
C[C@]1(C(=O)O)NCCc2ccsc21	584880227	MXLNGMCCKHIIDV-VIFPVBQESA-N	197.259	1.194	0	50	ADAA	
CC(C)(C)Cc1nnc2n1CCOC2	656401035	QXBVAMGBLYQYSE-UHFFFAOYSA-N	195.266	1.397	0	50	ADAA	
COc1nc(C(=O)O)sc1C	714052930	NPJPKEYDHAOWHA-UHFFFAOYSA-N	173.193	1.158	0	50	ADAA	
CC(=O)c1cn(C)nc1C1CCC1	950757296	QKISNTUTNIQYHF-UHFFFAOYSA-N	178.235	1.890	0	50	ADAA	
O=C1CCC2(CCC[C@@H](CO)O2)CC1	953119714	FLOMWBGTALFARB-JTQLQIEISA-N	198.262	1.430	0	50	ADAA	
c1ncc(-c2cncc3nc[nH]c23)cn1	1240375834	SZVNBMDUENIJLY-UHFFFAOYSA-N	197.201	1.415	0	50	ADAA	
COC(=O)C[C@H]1CCNC2(CC2)C1	1772717967	NFFASVZQRZQUSD-MRVPVSSYSA-N	183.251	1.082	0	50	ADAA	
O=C(O)/C=C/c1ccc(O)cc1	39811	NGSWKAQJJWESNS-ZZXKWVIFSA-N	164.160	1.490	0	50	ADAA	endogenous,in-man
CN(C)CCC(=O)c1ccccc1	79582	QMNXJNURJISYMS-UHFFFAOYSA-N	177.247	1.821	0	50	ADAA	biogenic
O=Cc1ccc(O)c(Cl)c1	163305	VGSOCYWCRMXQAB-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
COc1c(C(=O)O)cccc1C(=O)O	409225	ZRWAPLTWCQQSAN-UHFFFAOYSA-N	196.158	1.092	0	50	ADAA	
O=S1(=O)CCC=C1Br	12173590	IXIQTIKATBUZNM-UHFFFAOYSA-N	197.053	1.041	0	50	ADAA	in-vitro
OCCCCCNCc1ccncc1	13717851	CEBTUYWNUIJYTM-UHFFFAOYSA-N	194.278	1.334	0	50	ADAA	
COc1ccc(F)cc1[C@H](C)O	15442982	VLBOHPCLXJIASU-LURJTMIESA-N	170.183	1.888	0	50	ADAA	
C[C@@H]1CN(C(=O)C2CC2)C[C@@H](C)O1	16603165	AYPDTMCLPMYEGM-HTQZYQBOSA-N	183.251	1.032	0	50	ADAA	
Cc1cc2c(=O)[nH]cnc2s1	18052624	IXBCLHWYSXPUJS-UHFFFAOYSA-N	166.205	1.293	0	50	ADAA	
C[C@@H]1CCC[C@@H](C)N1CCN	19735204	DQQHMRVHTMHDGE-RKDXNWHRSA-N	156.273	1.208	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(O)c(F)c1	20551051	VWURQMSCABRCTE-YFKPBYRVSA-N	155.172	1.551	0	50	ADAA	
Cc1cccc([C@@H]2CNC[C@H]2CO)c1	34927140	XXOFLUSHPQSGFW-RYUDHWBXSA-N	191.274	1.290	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](C(=O)O)C1	39117859	LHJUMZACQNBHRC-PHDIDXHHSA-N	128.171	1.507	0	50	ADAA	in-vitro
C[C@H](N)Cc1cccc2c1CCO2	40435037	LTXYRVJSOQKJAH-QMMMGPOBSA-N	177.247	1.511	0	50	ADAA	in-vitro
Cc1nc(S)c(N)c(Cl)n1	40450092	ITQZBHWJTOVORS-UHFFFAOYSA-N	175.644	1.309	0	50	ADAA	
Nc1ccc(Cl)nc1C(=O)O	42684430	TXGSKLHDWJCBDC-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
C[C@@H]1C=C(c2ccccc2)S1(=O)=O	45027607	MOMLWCWNRURKEZ-MRVPVSSYSA-N	194.255	1.844	0	50	ADAA	
O=C1CC[C@H](c2ccccc2F)CN1	57488773	FVQTUEGOLGWRIY-QMMMGPOBSA-N	193.221	1.819	0	50	ADAA	in-vitro
Cc1cc(Br)nc(N)n1	59268675	QOGNMKRPXKNSPZ-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	
C[C@]12CCCC(=O)[C@@H]1C2	100062125	UEILJFFGJJRFFG-POYBYMJQSA-N	124.183	1.766	0	50	ADAA	
CO[C@]1(C)CCCNCC1	170618741	FLGNNKXCOLVKCJ-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
CC(=O)Nc1nc2c(s1)C(=O)CC2	202098690	HOOPGOXIDCLUDD-UHFFFAOYSA-N	196.231	1.230	0	50	ADAA	
Cc1c(C=O)ncn1C(C)C	238186757	JSEWWPPXUROHCX-UHFFFAOYSA-N	152.197	1.585	0	50	ADAA	
O=c1ccc2nc(Cl)ccc2[nH]1	238533519	JPPALMUZMRZGSL-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
NC12CCC(CC(=O)O)(CC1)CC2	238609943	UIAPKUVKPMSPSK-UHFFFAOYSA-N	183.251	1.513	0	50	ADAA	in-vitro
O=C1c2ccccc2-n2cncc21	238640868	DHQCBLFWCCQJNC-UHFFFAOYSA-N	170.171	1.417	0	50	ADAA	
C=CC(=O)N1CCSCC[C@@H]1C	306640255	PERZLGSOGXRDHJ-QMMMGPOBSA-N	185.292	1.526	0	50	ADAA	
CC(C)(CO)C(F)F	409434569	XZAFPDPMGJXCKK-UHFFFAOYSA-N	124.130	1.270	0	50	ADAA	
C[C@@H]1C[C@@H]2C[C@@H]2C[C@@H]1C(=O)O	685944074	DNAZUAVTUMONLH-XUTVFYLZSA-N	154.209	1.753	0	50	ADAA	
FC(F)(F)COc1cc[nH]n1	1565504730	RPMCRQRUGWRTRE-UHFFFAOYSA-N	166.102	1.351	0	50	ADAA	
C[C@](N)(CC1=CCCCC1)C(=O)O	1775955703	AZVYTKGBGHTAKN-JTQLQIEISA-N	183.251	1.679	0	50	ADAA	
CC(=O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C	119276	SIZDUQQDBXJXLQ-YUMQZZPRSA-N	184.235	1.712	0	50	ADAA	biogenic,in-vitro
Cc1cc(CN)c(C)o1	158519	AGQXLVABIKZJJG-UHFFFAOYSA-N	125.171	1.355	0	50	ADAA	in-vitro
CCN(CCO)c1cccc(C)c1	388181	KRNUKKZDGDAWBF-UHFFFAOYSA-N	179.263	1.814	0	50	ADAA	in-vitro
Oc1cc(O)c2c(O)cc(O)cc2c1	901903	BCMKHWMDTMUUSI-UHFFFAOYSA-N	192.170	1.662	0	50	ADAA	in-vitro
COc1c(C=O)cc(C)cc1C=O	1462860	MHSIFDSGOLPDRK-UHFFFAOYSA-N	178.187	1.629	0	50	ADAA	
CC(=O)Oc1ccc(O)cc1	1679468	HBMCQTHGYMTCOF-UHFFFAOYSA-N	152.149	1.318	0	50	ADAA	in-man
O=C(O)/C(F)=C/c1cccnc1	2389572	JCFUUOVZEHIBNV-DAXSKMNVSA-N	167.139	1.477	0	50	ADAA	in-vitro
COc1cccc(F)c1CO	2567362	ATWUFIBZMGBKHR-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
C[C@H]1CCCCN1CCCN	2567876	YYAYTNPNFKPFNG-VIFPVBQESA-N	156.273	1.210	0	50	ADAA	
COc1ccc(CCN)cc1Cl	2571629	RRYLJVQKSZWVQA-UHFFFAOYSA-N	185.654	1.850	0	50	ADAA	
OCCCC(F)(F)F	4290166	VKRFUGHXKNNIJO-UHFFFAOYSA-N	128.093	1.321	0	50	ADAA	in-vitro
O=C(c1cccnc1)C1CCNCC1	5522272	UOMRXGPLZBRRSY-UHFFFAOYSA-N	190.246	1.264	0	50	ADAA	
CCc1c2cccn2cc(C)[n+]1C	12341398	APLIGPPINAVKCG-UHFFFAOYSA-N	175.255	1.635	0	50	ADAA	
O=C(O)c1ccc(N2CCCC2)cn1	12370477	ACLFTMQROMOTLA-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
CC(C)c1ccc([C@H](N)CO)cc1	12404590	XUXBDVIKYGKHEV-LLVKDONJSA-N	179.263	1.802	0	50	ADAA	in-vitro
CC(C)=CCOC1CCNCC1	14631868	XCSQLWCUDMIYNT-UHFFFAOYSA-N	169.268	1.721	0	50	ADAA	in-vitro
Nc1cc(Cl)c(Cl)cn1	14982049	CRRAQLWJVYODCL-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
Cc1ncccc1F	14982837	IRIHSZDBTACXCT-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
NCC[C@@H]1CCCN2CCCC[C@H]12	19089438	XQCAESFHFWSFTC-WDEREUQCSA-N	182.311	1.600	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCN(C)CC1	19642296	ARPHXMDMCOJJRJ-ONNFQVAWSA-N	168.284	1.200	0	50	ADAA	
Cn1nc(N)c2ccc(F)cc21	30678025	DWNBSUXIZQEXMC-UHFFFAOYSA-N	165.171	1.295	0	50	ADAA	in-vitro
CCn1ccc(C=O)c1	39073643	GGXYAXMVAZMDBE-UHFFFAOYSA-N	123.155	1.321	0	50	ADAA	in-vitro
COC(CC(=O)C(C)C)OC	39221717	UXDOCHQFVMKVKD-UHFFFAOYSA-N	160.213	1.221	0	50	ADAA	in-vitro
OCC[C@@]1(c2ccccc2)CCNC1	49587173	JBGZJQULYGMJGT-LBPRGKRZSA-N	191.274	1.300	0	50	ADAA	
CCOC(=O)c1noc(C(C)(C)C)n1	59299233	GFVSTGOEPQIEAQ-UHFFFAOYSA-N	198.222	1.544	0	50	ADAA	in-vitro
N[C@@H]1C=Cc2ccccc2[C@H]1O	71772105	MFGKAKVGEHDXSZ-NXEZZACHSA-N	161.204	1.074	0	50	ADAA	
FC1(F)C=CC1(F)F	113598526	GHTJJDFBXCKNEO-UHFFFAOYSA-N	126.052	1.827	0	50	ADAA	
CC(C)(C)c1cocn1	114380885	MIXSQEGYNBTGCK-UHFFFAOYSA-N	125.171	1.972	0	50	ADAA	
Cc1nc(Cl)ccc1C(N)=O	142878849	RDLYXYYQPXLBNP-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	
CCc1c(Cl)cnn1C	204820904	ZSMXHYWICPMELE-UHFFFAOYSA-N	144.605	1.636	0	50	ADAA	
COC(=O)c1cc(N)c(OC)cc1F	214959682	XVFAPKGBFVJVHV-UHFFFAOYSA-N	199.181	1.203	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCCC[C@@H]1C(F)(F)F	218492136	IWBOSHUHSBAEKF-CRCLSJGQSA-N	197.156	1.002	0	50	ADAA	
C[C@H]1[C@H](C)[C@@H](CO)[C@@H]1C	257347522	KDKYAGROOVWDBR-ODANAHCNSA-N	128.215	1.517	0	50	ADAA	
N[C@@H]1[C@@H]2Cc3cc(Cl)ccc3[C@H]12	521398781	NFKBEAYOJHULMN-KXUCPTDWSA-N	179.650	1.937	0	50	ADAA	
CC[C@@H](C)c1nnc2n1CCOC2	656401051	UJFUZYPHMQKDIG-SSDOTTSWSA-N	181.239	1.322	0	50	ADAA	
O=C(O)c1ccc2ccnc(O)c2n1	1772716204	YELNYTRZMKWVFX-UHFFFAOYSA-N	190.158	1.034	0	50	ADAA	
C1CNC2(CCCC2)COC1	1772717546	LNUUZFRIHAHSTA-UHFFFAOYSA-N	155.241	1.309	0	50	ADAA	
O=C(O)c1nc2ccccc2s1	158621	UUVDQMYRPUHXPB-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
CNC(=O)c1ccc(C)cc1	407936	FZIOOTTWDRFBKU-UHFFFAOYSA-N	149.193	1.355	0	50	ADAA	in-vitro
Cc1ccc(CCO)cc1	1680826	DAVFJRVIVZOKKS-UHFFFAOYSA-N	136.194	1.530	0	50	ADAA	
O=c1ccc2cc(O)ccc2o1	1757340	CJIJXIFQYOPWTF-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	biogenic,in-vitro
NCc1ccc(Cl)nc1	2568143	XPARFBOWIYMLMY-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
O=C(O)C1CN(Cc2ccccc2)C1	4487745	XVFKOLZJNKMHNL-UHFFFAOYSA-N	191.230	1.203	0	50	ADAA	
Clc1nccc2nc[nH]c12	6500009	DHJMLXBBZRWBPW-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
NCc1noc(-c2cccs2)n1	8729396	UKHKMVOPNGHNFA-UHFFFAOYSA-N	181.220	1.257	0	50	ADAA	in-vitro
Cc1nc2cc(CO)ccc2n1C	11535789	DTWCONPNVHZPJS-UHFFFAOYSA-N	176.219	1.374	0	50	ADAA	
O=C1OCC[C@@H]1C[C@@H]1CCCC[C@@H]1O	12379036	WRGWBULJICLLIS-AEJSXWLSSA-N	198.262	1.491	0	50	ADAA	
c1ccc(O[C@H]2CCNC2)cc1	14632081	SKHPQIQATRHESG-JTQLQIEISA-N	163.220	1.427	0	50	ADAA	in-vitro
Cc1nc2c(s1)CCC[C@H]2N	19090405	ZJBTYOOUBNTZSE-ZCFIWIBFSA-N	168.265	1.788	0	50	ADAA	
CCOc1ccc(C(=O)O)cc1F	20080381	PRBYLMBZCTVHIP-UHFFFAOYSA-N	184.166	1.923	0	50	ADAA	
O=c1[nH]ccn1-c1cccc(Cl)c1	30952843	JQTXWJHOZYNLQP-UHFFFAOYSA-N	194.621	1.819	0	50	ADAA	
O=C1NCCc2ccccc2N1	34133895	HPOQPYOUJYHQND-UHFFFAOYSA-N	162.192	1.364	0	50	ADAA	
CN1C(=O)[C@@]2(C)C=CC=C[C@@]12C	45027742	XOHPBTCFDIRFID-NXEZZACHSA-N	163.220	1.349	0	50	ADAA	
OC[C@@H]1CCC1(F)F	95743401	YTWXKQWZHLTWCX-BYPYZUCNSA-N	122.114	1.024	0	50	ADAA	in-vitro
CC(=O)C1C(=O)CC(C)(C)CC1=O	100010773	ITSKWKZDPHAQNK-UHFFFAOYSA-N	182.219	1.150	0	50	ADAA	in-vitro
COC(=O)N1[C@@H]2CC=C[C@@H](C)[C@H]21	104277371	PFCMXHBJWABSMZ-JSDYZDKHSA-N	167.208	1.402	0	50	ADAA	
C[C@@H](O)Cc1ccccc1N	138000633	FTQBIKFTBHLHMF-SSDOTTSWSA-N	151.209	1.192	0	50	ADAA	
Cn1c(C(C)(C)C)cnc1N	201804177	LVVWUJLCHOKUEQ-UHFFFAOYSA-N	153.229	1.300	0	50	ADAA	
CC1(C)CN[C@@H](CO)c2ccccc21	218778080	HXJBQIJQRPJSPA-NSHDSACASA-N	191.274	1.601	0	50	ADAA	
C[C@@H]([C@H]1CCNC1)N1CCCC1	238436583	YJFKQBKLZOOPFI-UWVGGRQHSA-N	168.284	1.080	0	50	ADAA	
Cc1n[nH]c(C)c1-c1ccn(C)n1	844233415	BKCQKLDWBGUQOD-UHFFFAOYSA-N	176.223	1.427	0	50	ADAA	
C[C@@]1([C@H]2CCCCN2)CCCO1	1772716944	HZAUGZZWTCXMKG-ZJUUUORDSA-N	169.268	1.698	0	50	ADAA	
Cc1cc(C)[n+]2ccccc2n1	40083	UUSIZFXIVNATEL-UHFFFAOYSA-N	159.212	1.437	0	50	ADAA	
COC(=O)c1cc(C)n(C)c1C	113277	VRUCCWQGKPXNMI-UHFFFAOYSA-N	167.208	1.429	0	50	ADAA	in-vitro
C[C@H]1NC(=O)N(c2ccccc2)C1=O	349656	BICWSFBFTRDBMN-SSDOTTSWSA-N	190.202	1.131	0	50	ADAA	in-vitro
CCOC(=O)Nc1ccc(N)cc1O	395249	SSQASADTHBSIPX-UHFFFAOYSA-N	196.206	1.543	0	50	ADAA	
O[C@@H]1CCC[C@H]2CCC[C@@H]12	1571243	RMRXFRZQQUJSED-IWSPIJDZSA-N	140.226	1.948	0	50	ADAA	
CCC/C=C/C(=O)OC	1850854	GFUGBRNILVVWIE-AATRIKPKSA-N	128.171	1.516	0	50	ADAA	endogenous,in-man
CCCOC(=O)NCCCN(C)C	2013333	WZZLDXDUQPOXNW-UHFFFAOYSA-N	188.271	1.074	0	50	ADAA	in-vitro
COc1ccc(F)cn1	2384083	GYGABXVZIHADCT-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
Fc1cncc(Cl)c1	2547814	LTILYPOSFJLPSK-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
C[C@@H](O)c1ccccc1F	2560496	SXFYVXSOEBCFLV-ZCFIWIBFSA-N	140.157	1.879	0	50	ADAA	in-vitro
COC(=O)c1cc(F)c(F)c(F)c1	3884063	NBBPHMUHCCIOJQ-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	in-vitro
c1ccc2c(c1)nnn2[C@@H]1CCCO1	5521059	QCKUGZRXHMHECE-JTQLQIEISA-N	189.218	1.740	0	50	ADAA	
O=c1cc[nH]cc1Br	8698540	JWHZKNRXTDYNJO-UHFFFAOYSA-N	173.997	1.137	0	50	ADAA	in-vitro
CCCn1nc(C)cc1C(=O)O	9303175	VCTGBSMNCRUPCF-UHFFFAOYSA-N	168.196	1.300	0	50	ADAA	
c1cc(Cc2cnc[nH]2)ccn1	12956299	DFVSGZHJSIEEQQ-UHFFFAOYSA-N	159.192	1.396	0	50	ADAA	in-vitro
CON(C)C(=O)c1ccc(O)cc1	21987060	PYOFNAVDXLSCBR-UHFFFAOYSA-N	181.191	1.026	0	50	ADAA	
N[C@@H]1CCc2ncccc21	25920493	BUJYYGHIOAAFOO-SSDOTTSWSA-N	134.182	1.028	0	50	ADAA	in-vitro
Cc1cc(C)nc(Br)n1	26895710	OUOPRQQOGBFPHV-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	in-vitro
CCN(CC)C[C@@H]1CCCN1	32445503	SWMHMAUXZINLIQ-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	in-vitro
CC(=O)c1ccc(Cl)cn1	34333835	VVYMEQBXUFPILB-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
COc1cc(CN)ccc1Cl	34580668	PJXDPMLLVPKDEU-UHFFFAOYSA-N	171.627	1.807	0	50	ADAA	in-vitro
Brc1cc2nc[nH]c2cn1	66322780	PIOVHWCIWRDULB-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
NNc1cc(Cl)ccn1	71791149	QXWOSVIWAQWADL-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	
N[C@H]1CC[C@@](O)(C(F)(F)F)CC1	103539158	XQZKKRXYSBWMAL-IZLXSQMJSA-N	183.173	1.181	0	50	ADAA	
C[C@H](N)[C@@]12CCCC[C@H]1C2	257969771	IBGQFOMTASFTPY-CIUDSAMLSA-N	139.242	1.914	0	50	ADAA	in-vitro
CC(=O)N1CC(CC(F)F)C1	644832144	ABNSDFXRQHWWFU-UHFFFAOYSA-N	163.167	1.120	0	50	ADAA	
CC(C)(C(N)=O)c1ccc(F)cc1F	878077814	ZDSGAEOWCYEASI-UHFFFAOYSA-N	199.200	1.728	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)CCOC1(C)C	958528443	SDPWBAZMIYQAGO-WPRPVWTQSA-N	187.283	1.044	0	50	ADAA	
CCN(CC)C(=O)c1cccnc1	1814	NCYVXEGFNDZQCU-UHFFFAOYSA-N	178.235	1.564	0	50	ADAA	biogenic,in-man
COc1ccc2c(O)cc(=O)oc2c1	58031	MJBHLQMPKBMZSF-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	biogenic,in-vitro
CC(=O)c1ccc(N(C)C)cc1	265980	HUDYANRNMZDQGA-UHFFFAOYSA-N	163.220	1.955	0	50	ADAA	in-vitro
Cc1noc(C)c1CCC(=O)O	814060	KSKLKJYVYVPIFW-UHFFFAOYSA-N	169.180	1.309	0	50	ADAA	in-vitro
CC(=O)n1nc(C(F)(F)F)cc1C	2526343	VLFSEIYWMBKMHO-UHFFFAOYSA-N	192.140	1.870	0	50	ADAA	
CSc1ccc(C(N)=O)cc1F	2568148	ZZKRQQWAYVQCCF-UHFFFAOYSA-N	185.223	1.647	0	50	ADAA	
C[C@H](N)Cc1ccco1	3882587	IDUAQSPIDXGMKI-LURJTMIESA-N	125.171	1.169	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@@H]2CCCC[C@H]12	4266085	GGVIZLXGQKBSKY-NTSWFWBYSA-N	169.180	1.016	0	50	ADAA	
CS(=O)(=O)Cc1ccc(F)cc1	4290589	XSOMETQWJVCDNN-UHFFFAOYSA-N	188.223	1.370	0	50	ADAA	
COC(=O)/C=C/c1ccc(C(C)=O)o1	4543013	WHLVOEPZAXKRMA-GQCTYLIASA-N	194.186	1.668	0	50	ADAA	
CC(C)(C)CN1CCC(N)CC1	11729459	BJOFVKOYOSXKPD-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	
Cc1ccccc1OC[C@@H](C)N	11849654	AUWZEXMVEMHCAL-SECBINFHSA-N	165.236	1.721	0	50	ADAA	in-vitro
CC[C@H](Oc1ccc(C)cc1)C(N)=O	14014394	ZTGBWLMJZWNQBR-JTQLQIEISA-N	193.246	1.638	0	50	ADAA	
Clc1cc(N2CCCC2)ncn1	15021087	DJVYVHPCLCIYDY-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
CC(C)NCCc1ccccn1	19916694	OUYHOSBITBAACX-UHFFFAOYSA-N	164.252	1.622	0	50	ADAA	
COC(=O)c1cccc2cn(C)nc12	30678057	QHVGFEGPYPLSET-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
Nc1nc(-c2ccccc2)co1	32152501	FXRWCCOADRNYMB-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
O=C(O)c1ncn2ccccc12	34492107	POWQZFXZDXTXIO-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
C[C@H](CCN)NC(=O)OC(C)(C)C	34541031	JOFFSNZHLGGAJC-SSDOTTSWSA-N	188.271	1.248	0	50	ADAA	in-vitro
NC1CCN(CC2CCCC2)CC1	36533220	PWPPWWYNPCKJIJ-UHFFFAOYSA-N	182.311	1.600	0	50	ADAA	
O=C(O)[C@H]1CCC(F)(F)C1	76577936	DXLZFZGHXIZHFB-BYPYZUCNSA-N	150.124	1.506	0	50	ADAA	in-vitro
COc1ccc2c(C(=O)O)noc2c1	90412954	CFAGLVIVPXRGPT-UHFFFAOYSA-N	193.158	1.535	0	50	ADAA	in-vitro
COc1nccc(Cl)c1C(=O)O	95761212	UEVADXSCNZVVQF-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
O=C(O)C[C@H]1CC1(Cl)Cl	170639595	FVVDYMMSTXTQKI-VKHMYHEASA-N	169.007	1.655	0	50	ADAA	in-vitro
Cc1ccn2ncc(N)c2c1	238541234	LWFVYUULSRDDTF-UHFFFAOYSA-N	147.181	1.225	0	50	ADAA	
Nc1cc(OCCF)ccc1F	725347770	QQWYBCCSKIWNID-UHFFFAOYSA-N	173.162	1.756	0	50	ADAA	
C[C@@H]1C[C@H]1C(=O)c1ncc(CO)s1	757127331	YPMINFWOKBWNCG-IYSWYEEDSA-N	197.259	1.474	0	50	ADAA	
O=C(O)c1ccc(F)c2c1CCNC2	958679232	NCTCCMSUYLCQPA-UHFFFAOYSA-N	195.193	1.170	0	50	ADAA	
COc1ccc(CC(=O)O)cc1OC	156504	WUAXWQRULBZETB-UHFFFAOYSA-N	196.202	1.331	0	50	ADAA	endogenous,in-man
CNc1ccc(C(=O)O)cc1	164148	ZVIDMSBTYRSMAR-UHFFFAOYSA-N	151.165	1.427	0	50	ADAA	in-vitro
CCC(=O)n1nc(C)c(NC=O)c1C	242674	WIFIBBOAALGXMY-UHFFFAOYSA-N	195.222	1.118	0	50	ADAA	
CC[C@H]1CCCC[C@H]1O	1690974	CFYUBZHJDXXXQE-JGVFFNPUSA-N	128.215	1.948	0	50	ADAA	in-vitro
O=CC(=O)c1ccc(F)c(F)c1	2507504	VZRYIZGMQICGSF-UHFFFAOYSA-N	170.114	1.346	0	50	ADAA	in-vitro
O=Cc1cnc(Br)s1	2510761	DJUWIZUEHXRECB-UHFFFAOYSA-N	192.037	1.718	0	50	ADAA	in-vitro
C[C@@H]1CCCC(=O)O1	4521557	RZTOWFMDBDPERY-RXMQYKEDSA-N	114.144	1.102	0	50	ADAA	endogenous,in-man
C1CC[C@@H]2NCC[C@@H]2C1	5134026	PDELQDSYLBLPQO-YUMQZZPRSA-N	125.215	1.539	0	50	ADAA	
CCc1ccccc1S(=O)(=O)O	5956787	UGHLEPMKNSFGCE-UHFFFAOYSA-N	186.232	1.496	0	50	ADAA	
C/C=C\C(OCC)OCC	13380306	ZUMISMXLQDKQDS-DAXSKMNVSA-N	144.214	1.962	0	50	ADAA	
Cc1cc(O)cc([C@@H]2CCNC2)n1	19686856	ZMADAYBEKMWRJZ-MRVPVSSYSA-N	178.235	1.173	0	50	ADAA	
COc1cncc(Cl)c1	19872631	TXBHLLHHHQAFNN-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
Cc1cc(CO)c(C)o1	37405163	YZKVNZQOYBRCPL-UHFFFAOYSA-N	126.155	1.389	0	50	ADAA	in-vitro
Cc1ccccc1COC1CNC1	42769787	FCGOFCGXPXVSNG-UHFFFAOYSA-N	177.247	1.483	0	50	ADAA	
C[C@@H]1CCNCC1(F)F	95348220	MVQKDOYPBRWCRW-RXMQYKEDSA-N	135.157	1.251	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2CC[C@H]1[C@@H](N1CCCC1)CC2	100749196	LKOQOTHHSPGEKE-FIQHERPVSA-N	195.306	1.632	0	50	ADAA	biogenic
C[C@@H](O)c1ccc(N(C)C)cn1	149525317	JWBMUUPMZNUHTM-SSDOTTSWSA-N	166.224	1.201	0	50	ADAA	in-vitro
O=C(O)CCNCC[C@H]1CC=CCC1	706865484	AQJOGTBLQYAJEV-JTQLQIEISA-N	197.278	1.797	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2[C@@H]1C2(F)F	1772715824	WGLFEUAWPWVCGR-MROZADKFSA-N	162.135	1.362	0	50	ADAA	
NC1CCC([C@@H]2C[C@H]2C(=O)O)CC1	1857780415	DVHIJFHATDKLEU-ABIFROTESA-N	183.251	1.225	0	50	ADAA	
CC1(C)O[C@@]2(C(=O)O)CC[C@H]1C2	1857783563	YHFMMBFLFWWVEI-RCOVLWMOSA-N	170.208	1.419	0	50	ADAA	
COc1cccc(N2CCNCC2)c1	66034	PZIBVWUXWNYTNL-UHFFFAOYSA-N	192.262	1.105	0	50	ADAA	in-vitro
NC(=O)c1sccc1Cl	82222	PUKKVMZZENXNSR-UHFFFAOYSA-N	161.613	1.500	0	50	ADAA	
Clc1ccc(Cc2nn[nH]n2)cc1	82869	PNVBWDXECSSTFP-UHFFFAOYSA-N	194.625	1.444	0	50	ADAA	in-vitro
COc1ccc2[nH]cc(C=O)c2c1	286557	TUWARWGEOHQXCO-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	biogenic,in-vitro
Nc1ccnn1C1CCCC1	794105	AFGOKLFLQUOZEQ-UHFFFAOYSA-N	151.213	1.580	0	50	ADAA	
CC(=O)Oc1ccccc1C	1095311	AMZORBZSQRUXNC-UHFFFAOYSA-N	150.177	1.920	0	50	ADAA	endogenous,in-man
COC(=O)c1cccc(Cl)n1	1682743	TWUXBVMXSBEKHA-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
Cc1ccc(S(C)(=O)=O)cc1C	2511096	OKDUYWXZUOTFAI-UHFFFAOYSA-N	184.260	1.707	0	50	ADAA	in-vitro
O=Cc1cccc(F)c1F	2539336	WDBAXYQUOZDFOJ-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
O=C(O)[C@]1(c2ccccc2)CCCN1	4063568	CQAXKUDMMFGQDY-LLVKDONJSA-N	191.230	1.350	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCNC2	4110972	YYTAYINRPUJPNH-UHFFFAOYSA-N	163.220	1.341	0	50	ADAA	biogenic,in-vitro
CN1C(=O)C(C)(C)Nc2ccccc21	4115888	NJNXNAWEVLDAOW-UHFFFAOYSA-N	190.246	1.854	0	50	ADAA	in-vitro
COc1cc(C(=O)O)ccc1C	4219023	CEAVPXDEPGAVDA-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	
CC[C@@H]1C=CC[C@@H](C(=O)O)[C@@H]1C(=O)O	5337175	KCQIAPVAICXOFL-BWZBUEFSSA-N	198.218	1.374	0	50	ADAA	
CC(C)NC[C@@H](O)c1ccc(F)cc1	12359725	ICFWAKHBPUVWHZ-LLVKDONJSA-N	197.253	1.857	0	50	ADAA	
Cc1cccc2cn[nH]c12	13497059	RLAZPAQEVQDPHR-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	
CCOc1ccc(C(N)=O)cc1C	13582182	LWAAZFZFQSJYJI-UHFFFAOYSA-N	179.219	1.493	0	50	ADAA	
O=C(O)c1cnc2ccncc2c1	15020235	DTQIBVJDCJZFTK-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	
NCC(=O)c1ccc(F)c(F)c1	16159279	YIEXLURINXOEEH-UHFFFAOYSA-N	171.146	1.106	0	50	ADAA	in-vitro
COc1cccc(C(C)(C)N)c1	19091403	XJRLZIBKKHJOHI-UHFFFAOYSA-N	165.236	1.889	0	50	ADAA	in-vitro
CCC[C@@H](N)c1nccn1C	19092174	FBTHRJBKKWLZTR-SSDOTTSWSA-N	153.229	1.220	0	50	ADAA	
Cc1ccn(-c2ccccc2N)n1	19414057	QTXYOEUQPRCCSF-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	in-vitro
N=C(c1cccnc1)N1CCCCC1	33359744	SDXWEXFIAVEDRG-UHFFFAOYSA-N	189.262	1.893	0	50	ADAA	
COC(=O)c1cc(F)cnc1OC	34364245	DDKRCQZGZYDVLM-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	in-vitro
NCC(F)(F)C(F)(F)F	35598495	DPQNQLKPUVWGHE-UHFFFAOYSA-N	149.062	1.143	0	50	ADAA	in-vitro
Cc1nc(Cl)ncc1F	39052519	ITAJKPNAPXHDDZ-UHFFFAOYSA-N	146.552	1.578	0	50	ADAA	in-vitro
CC1(CC[C@@H]2CCC(=O)C2)OCCO1	45071696	KVAFYJDYGKFTGJ-VIFPVBQESA-N	198.262	1.899	0	50	ADAA	
NC1(c2ccoc2)CC1	69947120	VJMVHBXQPOWTTG-UHFFFAOYSA-N	123.155	1.227	0	50	ADAA	
COc1nc2[nH]ccc2cc1C(=O)O	95937305	OFECBEHVWNGOTM-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	
COC(=O)c1cc(C(=O)O)cs1	149289099	WGEYGSIIKRNPPG-UHFFFAOYSA-N	186.188	1.233	0	50	ADAA	
Cc1cn(C)c2c1C(=O)CCC2	196309309	JDGYEXNYVFNDIZ-UHFFFAOYSA-N	163.220	1.853	0	50	ADAA	in-vitro
Cc1ccc(F)c(F)c1N	218141426	FJUKLJFKFNTEOR-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
COC(=O)c1cc2cn[nH]c2cc1C	238393797	QFTRBPQBHFYNNZ-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
Cn1cncc1-c1ccncc1	575604395	ZWLBMRNNVPKPCN-UHFFFAOYSA-N	159.192	1.482	0	50	ADAA	
CC[C@@H](C)NC1CC(C(=O)OC)C1	725376638	CKWMFYLCTWDXGH-AFPNSQJFSA-N	185.267	1.326	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)CCS[C@@H]1C	958527737	GAYRICAXEMTGSO-HRDYMLBCSA-N	189.324	1.370	0	50	ADAA	
NC(=S)c1ccc(F)cc1	165748	VQFOHZWOKJQOGO-UHFFFAOYSA-N	155.197	1.460	0	50	ADAA	in-vitro
O=C(O)c1c(O)cccc1F	396144	BCEKGWWLVKXZKK-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(NC(C)=O)o1	406364	BUSDCUNLRGSIRI-UHFFFAOYSA-N	197.190	1.415	0	50	ADAA	
CCC(CC)(C(=O)OC)C(=O)OC	407111	AYBLPISRXMEMBV-UHFFFAOYSA-N	188.223	1.139	0	50	ADAA	
CCC[C@@H](C(C)=O)C(=O)OCC	1866972	VHOACUZAQKMOEQ-QMMMGPOBSA-N	172.224	1.555	0	50	ADAA	
c1ccc2c(c1)CNCCN2	2511438	MLXBHOCKBUILHN-UHFFFAOYSA-N	148.209	1.202	0	50	ADAA	in-vivo
Nc1nc(-c2cccc(Cl)c2)n[nH]1	3723200	HDGWVCJSAKDJRW-UHFFFAOYSA-N	194.625	1.707	0	50	ADAA	in-vitro
Nc1nnc(Cc2ccc(F)cc2)o1	19386929	YZCYIPLTOREIPI-UHFFFAOYSA-N	193.181	1.382	0	50	ADAA	in-vitro
CCCCCCN1CCNCC1	20369006	WRFUXAYDZDQDKY-UHFFFAOYSA-N	170.300	1.472	0	50	ADAA	in-vitro
Cn1cc(C(=O)O)c(C(F)(F)F)c1	32911375	SWIGLLMSRXLGCV-UHFFFAOYSA-N	193.124	1.742	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)o1	39189352	WXVHAUZPVNUGSJ-UHFFFAOYSA-N	160.556	1.720	0	50	ADAA	in-vitro
Cc1cc([C@H]2CCCCN2)no1	42384161	BYXVVIQOTFWZNV-MRVPVSSYSA-N	166.224	1.798	0	50	ADAA	in-vitro
O=Cc1c(F)ccnc1Cl	79387263	WBANSTMHNJBBMV-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
CC(=O)c1n[nH]c2ncccc12	80443648	RWGVRVNZMKAADM-UHFFFAOYSA-N	161.164	1.161	0	50	ADAA	in-vitro
CC[C]1[CH][CH][CH][CH]1	100032965	LGYIWNXAOQDWOO-UHFFFAOYSA-N	93.149	1.802	0	50	ADAA	
C1N[C@@H]2C[C@@H]3C[C@H]1C[C@@H](C3)C2	100113494	CRKHNIDATUGNFE-YNFQOJQRSA-N	151.253	1.785	0	50	ADAA	
CC(=O)Nc1ccc(N(C)C)cn1	165643906	IITCTZGSYCAPGE-UHFFFAOYSA-N	179.223	1.106	0	50	ADAA	
CC1(C)CC(CC(=O)O)C1	238188255	CSWFRCFXIHKGAF-UHFFFAOYSA-N	142.198	1.897	0	50	ADAA	in-vitro
N[C@H](CO)[C@H]1CCc2ccccc21	238560763	NBXAZRHGAXLFPC-WDEREUQCSA-N	177.247	1.036	0	50	ADAA	
O=Cc1cncc(F)c1OC(F)F	263624984	VTWYYHGOPIRKII-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
Cc1cc(C(N)=O)cc(F)c1F	263625307	YPNBXIBASFQYRD-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
CC(C)(C)C(=S)N1CCOCC1	306145189	FQNWSIUQQVPRDF-UHFFFAOYSA-N	187.308	1.692	0	50	ADAA	
CNC(=O)[C@H]1CC[C@H](C(F)(F)F)C1	306301219	ZFNXMJOWQPJVDW-WDSKDSINSA-N	195.184	1.711	0	50	ADAA	
C=CC(=O)NC/C=C/C1CC1	307719715	SHLFKZZWLZFZQZ-ONEGZZNKSA-N	151.209	1.255	0	50	ADAA	
CCC1=NN2[CH]C=CN=C2S1	409415845	CHCWKFRHMLRDIS-UHFFFAOYSA-N	166.229	1.804	0	50	ADAA	
Cc1cc2ccncc2nc1C(=O)O	521399402	CXWVOBASVYSURK-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	
N[C@@]12CCCC[C@@H]1OCC2	950756195	VSAMTOREUSCWJH-JGVFFNPUSA-N	141.214	1.047	0	50	ADAA	
C[C@@H]1c2cccc(O)c2CO[C@H]1O	2332918163	XFCIJLWQLCPXKI-LHLIQPBNSA-N	180.203	1.344	0	50	ADAA	
O=Cc1ccnn1-c1ccccc1	159011	OQORFMABOZEDBL-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
O=Cc1cc(F)cc(F)c1	164753	ASOFZHSTJHGQDT-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
CC1(C)COC2(CCOCC2)OC1	347913	ZOLXERNQQMALFM-UHFFFAOYSA-N	186.251	1.566	0	50	ADAA	
CC(C)OC(=O)c1ccccc1O	406011	YEULQIJMIOWCHB-UHFFFAOYSA-N	180.203	1.957	0	50	ADAA	in-vitro
Cc1cnc(C)c(C)n1	406999	IAEGWXHKWJGQAZ-UHFFFAOYSA-N	122.171	1.402	0	50	ADAA	endogenous,in-man
C[C@]1(O)CC(=O)N(c2ccccc2)O1	980080	YQKIAPVBOXASPE-SNVBAGLBSA-N	193.202	1.063	0	50	ADAA	
CCOC(=O)c1ccsc1	2391799	OYSLMAQEMAJMCL-UHFFFAOYSA-N	156.206	1.925	0	50	ADAA	in-vitro
COc1ccc([C@@H](O)[C@H](C)N)cc1	4592738	OAUQWSYUJGFNKY-XVKPBYJWSA-N	181.235	1.076	0	50	ADAA	in-vitro
O=c1[nH]c2ccccc2o1	8801890	ASSKVPFEZFQQNQ-UHFFFAOYSA-N	135.122	1.121	0	50	ADAA	endogenous,in-man
CCNCc1cnn(CC)c1	9302652	FZZKADOEHOISDP-UHFFFAOYSA-N	153.229	1.013	0	50	ADAA	in-vitro
NCC1CCN(CC2CC2)CC1	11888978	ZJRMNUCJUXHKJQ-UHFFFAOYSA-N	168.284	1.067	0	50	ADAA	in-vitro
O=C1OCC[C@@H]1C[C@H]1CCCC[C@@H]1O	12379037	WRGWBULJICLLIS-BBBLOLIVSA-N	198.262	1.491	0	50	ADAA	
O=C(O)CSCC1CC1	19092986	CFMSTLLOVSMZMI-UHFFFAOYSA-N	146.211	1.214	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@H]1N1CCNCC1	19735304	ZYJADGWLXSPEIR-WDEREUQCSA-N	182.311	1.470	0	50	ADAA	
Cc1ccc([C@H](CN)N(C)C)o1	23094234	KELHQGOVULCJSG-QMMMGPOBSA-N	168.240	1.149	0	50	ADAA	in-vitro
CC1=NN(C2CCCCC2)C(=O)C1	28887147	CLCIJTSYLYHCAX-UHFFFAOYSA-N	180.251	1.927	0	50	ADAA	in-vitro
C[C@]12CC[C@H](O)C=C1CCC[C@H]2O	34200558	GEMVWTFQNXYPRO-AXFHLTTASA-N	182.263	1.619	0	50	ADAA	
O=C(O)c1cc2cc(F)cnc2[nH]1	35269908	GLNFIUUKQXOTOZ-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
Cn1nccc1-c1ccc(O)cc1	40449750	PCRBPOLMFGKTFE-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	
O=C(O)c1cncc2[nH]ccc12	44713258	UMQBYDSAXRUHKA-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
COC(=O)[C@H](O)c1ccccc1F	50974557	JLRHGNPNLVZNCD-MRVPVSSYSA-N	184.166	1.032	0	50	ADAA	
Nc1ncc2c(n1)[C@H]1CC[C@H]2C1	115879740	NDUQKRXTANDVBE-WDSKDSINSA-N	161.208	1.424	0	50	ADAA	
Cc1c(OCCN)cccc1C(=O)O	147922166	SCQAYSWLSYPTDL-UHFFFAOYSA-N	195.218	1.031	0	50	ADAA	
C[C@]1([C@@H]2CCOC2)C[C@H]1C(=O)O	229663344	BTEZBAOBYIDKPE-BKPPORCPSA-N	170.208	1.134	0	50	ADAA	
CC(C)(C)[C@@H](N)[C@@H](O)C(F)(F)F	238134627	JROOOTIOMTWFQZ-CRCLSJGQSA-N	185.189	1.283	0	50	ADAA	
C[C@H]1CCCCN1[C@H]1CCNC1	248094375	XDYHGXBDWIRBKU-UWVGGRQHSA-N	168.284	1.223	0	50	ADAA	
CC(C)[C@H]1NC(=O)C12CCSCC2	725378756	UIMLSBMWCTZTMB-MRVPVSSYSA-N	199.319	1.654	0	50	ADAA	
COC(=O)c1ccc(NC(C)=O)cc1	134409	QKWTXJSLAZKYGV-UHFFFAOYSA-N	193.202	1.432	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)c(C)c1	153331	ZHIPSMIKSRYZFV-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	
CC(C)[C@H]1CC[C@H](C)CC(=O)N1	3624436	PUUQDDMRHVFUDQ-DTWKUNHWSA-N	169.268	1.947	0	50	ADAA	
CCN(CC)Cc1ccccc1CN	4218488	CVVJKBIPNSXFSQ-UHFFFAOYSA-N	192.306	1.987	0	50	ADAA	in-vitro
CNCCOc1cccc(Cl)c1	4219080	ZLHBSKXCIBNODG-UHFFFAOYSA-N	185.654	1.938	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)NCC2	8699789	IVFIWGSRKYSLLR-UHFFFAOYSA-N	177.203	1.441	0	50	ADAA	in-vitro
C[C@H](CCC(=O)O)N1CCCC1	13483588	OBVUMCJLQKMUKG-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
CCc1nc2cc(C(=O)O)ccc2[nH]1	19772709	GECPBJINOLYRJI-UHFFFAOYSA-N	190.202	1.824	0	50	ADAA	
CCCNC(=O)Nc1ccc(O)cc1	20257477	GMZMSILYBSHTGB-UHFFFAOYSA-N	194.234	1.924	0	50	ADAA	
COC(=O)Cc1n[nH]c2ccccc12	34301757	GJIMTGCSEXYRCB-UHFFFAOYSA-N	190.202	1.278	0	50	ADAA	
Clc1ccc2c(c1)CNC2	34368320	KDKRSWXFLFTSII-UHFFFAOYSA-N	153.612	1.943	0	50	ADAA	in-vitro
Brc1ccc2[nH]cnc2n1	35269962	INKJIWXVLWIENL-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
O=C1COc2cc(Cl)ccc21	36533494	QSYZLDHZMYWEKL-UHFFFAOYSA-N	168.579	1.915	0	50	ADAA	in-vitro
Cc1ccccn1	38192546	BSKHPKMHTQYZBB-UHFFFAOYSA-N	93.129	1.390	0	50	ADAA	investigational,metabolite
CN(C)c1nccnc1Cl	42383890	OYOQJUBQXIJGFR-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
Cc1ccc(C(=O)CN)cc1	53278233	FUFAHIJREMQVPV-UHFFFAOYSA-N	149.193	1.136	0	50	ADAA	in-vitro
Cn1ncc2ccc(Cl)nc21	84229914	WQYAKZVLTOWKQB-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
C[C@@H]1CNC2(CC2)C1	95835751	IULJNQJXJDCMOR-LURJTMIESA-N	111.188	1.148	0	50	ADAA	in-vitro
COC(=O)N1[C@@H]2CC(C)=C(C)C[C@H]21	101042606	MGHCCHGQLPTZHM-RKDXNWHRSA-N	181.235	1.936	0	50	ADAA	
COC1=NC(C)(C)[C@@]2(C)C[C@H]12	101043257	JBQJVUWQGQISQJ-MUWHJKNJSA-N	153.225	1.850	0	50	ADAA	
CC(C)(C)c1ccc(CO)cn1	114237849	RPUJAWBFTVIVNK-UHFFFAOYSA-N	165.236	1.871	0	50	ADAA	in-vitro
C[C@H]1C[C@H](CC(=O)O)C[C@@H](C)O1	245228076	BKTNOWDCQOFYEY-RNLVFQAGSA-N	172.224	1.665	0	50	ADAA	in-vitro
Cn1cc([C@@H]2C[C@H]2NC2CC2)cn1	263619760	VRASZGSQKORZMO-VHSXEESVSA-N	177.251	1.028	0	50	ADAA	
N[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@@H]21	521398822	GAZUXWZBUWKWSE-UJNFCWOMSA-N	179.650	1.937	0	50	ADAA	in-vitro
Cc1[nH]nc2c1CCCN2CC1CC1	934314008	SMJNHHRCVDECLZ-UHFFFAOYSA-N	191.278	1.881	0	50	ADAA	
FC(F)[C@H]1NCCOc2ccccc21	1857778327	YRVKYGLRGROJMR-VIFPVBQESA-N	199.200	1.975	0	50	ADAA	
c1cncc([C@]23CCNC[C@H]2C3)c1	1857781691	UESQVLMSRRRBQA-GHMZBOCLSA-N	174.247	1.333	0	50	ADAA	
CCn1ncc(-c2cnn(C)c2)c1C	2356163054	QLYPYELVCWECRN-UHFFFAOYSA-N	190.250	1.612	0	50	ADAA	
Cc1cc2c(C)nc(N)nc2o1	343854	MSEVJFYMGKQFNO-UHFFFAOYSA-N	163.180	1.422	0	50	ADAA	biogenic,in-vitro
COc1cc2c(c(OC)c1)C(=O)CC2	390854	ZLTCXTRHEQUDGV-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	in-vitro
CC(=O)S[C@@H](C)CC(=O)O	393819	BSPJWLYNHHCMDG-BYPYZUCNSA-N	162.210	1.129	0	50	ADAA	
COC(=O)n1cccc1	396077	MORALDOSFHZOQS-UHFFFAOYSA-N	125.127	1.103	0	50	ADAA	in-vitro
COC(=O)[C@H](C)[C@](C)(O)C(C)(C)C	397141	SXKIMXJUJRGCQG-XVKPBYJWSA-N	188.267	1.593	0	50	ADAA	
CN(C)c1cccc(N)c1	402850	HHSBHVJQXZLIRW-UHFFFAOYSA-N	136.198	1.335	0	50	ADAA	in-vitro
CCSCC	1529401	LJSQFQKUNVCTIA-UHFFFAOYSA-N	90.191	1.759	0	50	ADAA	endogenous,in-man
O=C1N[C@@]23CC=CC[C@@]12CCCC3	1711481	FIOCGJCOBITCLG-GHMZBOCLSA-N	177.247	1.765	0	50	ADAA	
CCOC(=O)[C@@H](F)CC	1726419	ONLLXDPBECIJCM-YFKPBYRVSA-N	134.150	1.298	0	50	ADAA	
O=Cc1cccnc1F	2384094	OFBVGDCXXGXDKU-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
Cc1ccc(C=O)c(O)c1	2569925	JODRRPJMQDFCBJ-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	endogenous,in-man
CCOC(=O)C(=O)c1ccc(C)cc1	2574397	ZGHJACPCSQNDGB-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	
O=Cc1cccc(N2CCOCC2)c1	4277351	LQORKFSMUOSSQM-UHFFFAOYSA-N	191.230	1.336	0	50	ADAA	in-vitro
Nc1ccc(-c2ccn[nH]2)cc1	4293775	WGZDTRWVJYXEFO-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
CC(C)(C)n1ccnc1	5114340	AMQKPABOPFXDQM-UHFFFAOYSA-N	124.187	1.638	0	50	ADAA	in-vitro
O=C(O)CCN1Cc2ccccc2C1	5999939	MEYQHTNBBHRFSP-UHFFFAOYSA-N	191.230	1.477	0	50	ADAA	in-vitro
NC[C@@H]1CCN(C2CCCCC2)C1	11891225	SIQRKOMGBAVKOH-JTQLQIEISA-N	182.311	1.600	0	50	ADAA	
CCCC[n+]1ccn(C)c1C	16082627	XUAXVBUVQVRIIQ-UHFFFAOYSA-N	153.249	1.421	0	50	ADAA	in-vitro
NC[C@@H]1CC12CCCCC2	19087906	FTLWLXATYUQMKU-QMMMGPOBSA-N	139.242	1.916	0	50	ADAA	
CCNc1ccc(S(C)(=O)=O)cc1	19917610	JVPDEOZALUGZHG-UHFFFAOYSA-N	199.275	1.522	0	50	ADAA	in-vitro
Nc1ccc2oc(C(=O)O)cc2c1	29753695	IIBKBXGCIDLMOP-UHFFFAOYSA-N	177.159	1.713	0	50	ADAA	
COc1cc(Cl)ncc1C(=O)O	38540816	DFXUFJAAXAJWSA-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C[C@@H](CN)CNC(=O)OC(C)(C)C	39091085	ORDMEFMUSKDHOL-ZETCQYMHSA-N	188.271	1.106	0	50	ADAA	in-vitro
CCNc1nc(SC)ncc1C=O	44126370	GHSAKUXIRGLXHH-UHFFFAOYSA-N	197.263	1.443	0	50	ADAA	in-vitro
CCCCOC(=O)[C@@H]1CCC[C@@H](C)N1	55501714	SEYMEYGDCXZWRB-ZJUUUORDSA-N	199.294	1.860	0	50	ADAA	
Fc1ccc(-c2ncon2)cc1	65337191	NHIDNLOFDCZWKS-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	in-vitro
CCc1cc2cc(C(=O)O)cnc2[nH]1	66054190	YZHXLFCIHKFJDA-UHFFFAOYSA-N	190.202	1.824	0	50	ADAA	in-vitro
O=C1COc2nc(Cl)ccc2N1	95863054	QZCXKQHUJLFAAJ-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	
O=C(O)c1ccc(C2COC2)cc1	96028794	ULDXRIXPOPDPMR-UHFFFAOYSA-N	178.187	1.499	0	50	ADAA	in-vitro
N[C@H]1C[C@H](OCc2ccccc2)C1	100089537	GYSQDBGCDZWPMQ-PHIMTYICSA-N	177.247	1.693	0	50	ADAA	in-vitro
C[C@H]1C(=O)N(C)c2ccccc21	100115295	IAYYHINCXXUDAR-SSDOTTSWSA-N	161.204	1.767	0	50	ADAA	
Brc1ccnc2nccn12	215586922	OOLIAKRKTTYPHF-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	
CC1(C)C(=O)NCc2cc(N)ccc21	255187468	DRUGCWMRDRPBCU-UHFFFAOYSA-N	190.246	1.176	0	50	ADAA	
COC(=O)c1cncnc1C1CCC1	259914008	YYSPVKUTYYUHMF-UHFFFAOYSA-N	192.218	1.531	0	50	ADAA	
CC[C@H]1NCC[C@@H]1N1CCCCC1	575548036	AHNNHBYAZQYJBC-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	
N[C@H]1c2ccccc2OC[C@H]1F	675050230	MGFGFSCWOZJNGM-APPZFPTMSA-N	167.183	1.417	0	50	ADAA	
CCC(CC)[C@H](N)C(C)(C)O	958528266	LVRXDBNGCQRQAI-QMMMGPOBSA-N	159.273	1.521	0	50	ADAA	
C[C@@H]1[C@@H](OCC(=O)O)CCC[C@H]1C	958528599	RBMZAZLKCZDWET-VGMNWLOBSA-N	186.251	1.912	0	50	ADAA	
Cn1c(=O)ccc2ccccc21	336851	QYEMNJMSULGQRD-UHFFFAOYSA-N	159.188	1.539	0	50	ADAA	in-vivo
O=C(O)c1ccc(F)cc1C(=O)O	1571174	OMCXTFVBNCFZMY-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	in-vitro
CNCc1ccccc1C	1632643	YMWQUYQBTXWNAH-UHFFFAOYSA-N	135.210	1.714	0	50	ADAA	in-vitro
CC[C@@H]1CCCC1=O	1686514	PPTKUTYPOKHBTL-ZCFIWIBFSA-N	112.172	1.766	0	50	ADAA	in-vitro
CCCCC[n+]1ccc(C(N)=O)cc1	1726542	RIGKODHAQLMOLB-UHFFFAOYSA-O	193.270	1.263	0	50	ADAA	
CCCCCCP(=O)(O)O	1756478	GJWAEWLHSDGBGG-UHFFFAOYSA-N	166.157	1.744	0	50	ADAA	in-vitro
C[C@H](CN)Oc1ccc(F)cc1	2583849	BKMIGRSVUBPFSI-SSDOTTSWSA-N	169.199	1.552	0	50	ADAA	in-vitro
COCCCN[C@H]1CC[C@@H](C)C1	2897647	SVNNXHGXKCUURQ-ZJUUUORDSA-N	171.284	1.801	0	50	ADAA	
N[C@@H](C(=O)O)c1ccc(F)cc1F	3676933	COIWYFIMAXMSKX-SSDOTTSWSA-N	187.145	1.049	0	50	ADAA	in-vivo
CC(=O)N[C@H](C)c1cccc(N)c1	4710158	NRBYWMZNPZYXKW-SSDOTTSWSA-N	178.235	1.466	0	50	ADAA	
c1ccc(-n2nccn2)cc1	5604642	JYBWAYHAOLQZJX-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	
Cc1cc(Cl)ncc1C=O	8698229	GDOVQVRMRKHPNI-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
Cc1ccc(N)cc1N1CCCC1=O	11920097	HSDUIRGOSMIAAD-UHFFFAOYSA-N	190.246	1.704	0	50	ADAA	in-vitro
C[C@@H](CN)Oc1ccc(F)cc1	11946332	BKMIGRSVUBPFSI-ZETCQYMHSA-N	169.199	1.552	0	50	ADAA	in-vitro
c1ccc(CNC2CC2)cc1	16480041	USBAUXJPPHVCTF-UHFFFAOYSA-N	147.221	1.939	0	50	ADAA	in-vitro
CCOc1cc(C)[nH]n1	17058893	HXEKEMXHIRHCED-UHFFFAOYSA-N	126.159	1.117	0	50	ADAA	in-vitro
CCCNc1ncc(C=O)cn1	19091553	CDTAUWPTFJUTKJ-UHFFFAOYSA-N	165.196	1.111	0	50	ADAA	in-vitro
Cc1c[nH]nc1C1CCNCC1	19686200	LFOBDIZBSQDVSY-UHFFFAOYSA-N	165.240	1.185	0	50	ADAA	in-vitro
COC(=O)CCc1c(C)noc1C	26547900	CCJKJNYCQZFBDN-UHFFFAOYSA-N	183.207	1.397	0	50	ADAA	in-vitro
C[C@H](N)c1cnc2ccccn12	31918352	XVTYDMPYGMBYBD-ZETCQYMHSA-N	161.208	1.354	0	50	ADAA	
O=C(O)c1cc2cnccc2s1	34099325	VKOINCMQZKBKHH-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
C[C@@]1(CO)CC1(F)F	34347229	LVSLCFWHJCUZNL-BYPYZUCNSA-N	122.114	1.024	0	50	ADAA	
Nc1cc(O)c(C(=O)O)cc1Cl	34404838	YDPNBRVAZXOPLH-UHFFFAOYSA-N	187.582	1.326	0	50	ADAA	
CNc1ccc(CO)cc1	38863803	DGPBXQNDKIZRIJ-UHFFFAOYSA-N	137.182	1.221	0	50	ADAA	
COc1c(N)cc(F)cc1F	39088818	LJLOVRRJQKWWIU-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
CC1(C)CC2C(=O)CC1CC2=O	43199147	WBLYHESGJPNBBV-UHFFFAOYSA-N	166.220	1.581	0	50	ADAA	
Cn1ncc2ccc(C(=O)O)cc21	44682160	DNMTXRJELGPOGW-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)n1C(F)F	95496190	QZXIKIOBIKQPGD-UHFFFAOYSA-N	175.134	1.890	0	50	ADAA	in-vitro
CCOC(=O)CC1(F)CCC1	95740505	OWNOSXYZBAABSG-UHFFFAOYSA-N	160.188	1.832	0	50	ADAA	in-vitro
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC=O)C2	100988685	VXTYQZJDZLGGOE-NGZCFLSTSA-N	181.279	1.947	0	50	ADAA	
C=C[Si](C)(C)c1ccccn1	170174334	UAMVROIJEVLNFM-UHFFFAOYSA-N	163.296	1.722	0	50	ADAA	in-vitro
C[C@]1(CF)CC(F)(F)CN1	261508049	PGBJUIRTRUHETO-RXMQYKEDSA-N	153.147	1.343	0	50	ADAA	
C=CC(=O)N1CCC[C@@H](COC)CC1	863970963	ZWSYFIUQZYIXLQ-SNVBAGLBSA-N	197.278	1.448	0	50	ADAA	
Cc1cccc(C(N)=S)c1	161784	NUFFXGAGGYWFAV-UHFFFAOYSA-N	151.234	1.629	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(NC)c(N)c1	161817	ZPJHHBPBCFRECW-UHFFFAOYSA-N	194.234	1.487	0	50	ADAA	in-vitro
CCN1C(=O)c2ccc(F)cc2C1=O	198107	ZZSUZRPIDCYSPM-UHFFFAOYSA-N	193.177	1.442	0	50	ADAA	
COc1ccc(CCNC(C)=O)cc1	270682	VIFWHZYHQSVJGD-UHFFFAOYSA-N	193.246	1.374	0	50	ADAA	
O=C1CCC[C@]2(CCCC2=O)C1	402072	GZUOZFWXOVABNP-JTQLQIEISA-N	166.220	1.869	0	50	ADAA	
Cc1csc(=S)n1O	1589244	LOKDIDVKVVVVHK-UHFFFAOYSA-N	147.224	1.825	0	50	ADAA	in-vitro
CN(C)CCOc1ccc(CN)cc1	1670264	OBHPRQNPNGQGCK-UHFFFAOYSA-N	194.278	1.086	0	50	ADAA	in-vitro
OC[C@H]1C[C@H]1c1ccccc1	1767926	CEZOORGGKZLLAO-ZJUUUORDSA-N	148.205	1.782	0	50	ADAA	
C[C@H]1CCCC1=O	2039888	ZIXLDMFVRPABBX-YFKPBYRVSA-N	98.145	1.376	0	50	ADAA	
N[C@@H](CC(=O)O)Cc1cccc(F)c1	2385803	UVEHSQZQGJXLEV-SECBINFHSA-N	197.209	1.170	0	50	ADAA	in-vitro
Oc1noc2ccccc12	3588816	QLDQYRDCPNBPII-UHFFFAOYSA-N	135.122	1.533	0	50	ADAA	in-vitro
O=C1Nc2ccc3ccccc3c2C1=O	3640842	RVZFBDVLNFODOM-UHFFFAOYSA-N	197.193	1.975	0	50	ADAA	
Cc1ccc(NC(N)=S)nc1	5553560	GEYNPFWKKUCREI-UHFFFAOYSA-N	167.237	1.046	0	50	ADAA	in-vitro
C[C@H]1Cc2ccccc2N1N	6066780	YELHZVMLYJGTFN-ZETCQYMHSA-N	148.209	1.311	0	50	ADAA	in-vitro
CCNCc1ccc(C(=O)O)cc1	10474757	KODMOSQIPPHQDS-UHFFFAOYSA-N	179.219	1.494	0	50	ADAA	in-vitro
CC(=O)Nc1ccc([S@](=O)O)cc1	16124400	YDQNDKBOOVXRTL-UHFFFAOYSA-N	199.231	1.226	0	50	ADAA	in-vitro
Cc1cc([C@@H]2CCCN2)no1	20281414	QHCHHBRSMFGRQX-ZETCQYMHSA-N	152.197	1.408	0	50	ADAA	in-vitro
CCOC(=O)C[C@H](N)c1ccncc1	20577675	SXUSVQSWWDQQHB-VIFPVBQESA-N	194.234	1.035	0	50	ADAA	in-vitro
O=C1O[C@@H](O)c2cccc(Cl)c21	39242138	OPBSRGHVNRSYSR-SSDOTTSWSA-N	184.578	1.501	0	50	ADAA	in-vitro
O=C1NC2(CCC2)Nc2ccccc21	90661418	DGMNNVUFBRHTBC-UHFFFAOYSA-N	188.230	1.722	0	50	ADAA	in-vitro
N=C(N)NCCCOC1CCCCC1	95918037	HFWHQZQTMQMJDP-UHFFFAOYSA-N	199.298	1.209	0	50	ADAA	
CCOC(=O)[C@H]1C[C@@H]1C1CC1	113932188	PSFHNXQFRCLLFX-SFYZADRCSA-N	154.209	1.596	0	50	ADAA	
Cc1cc(F)cc(N)c1[N+](=O)[O-]	142841683	GRVCMTABBYJKTD-UHFFFAOYSA-N	170.143	1.625	0	50	ADAA	
CC(C)(C)OC(=O)C12CC(CO)(C1)C2	238116631	WFLHKGILXGAQKS-UHFFFAOYSA-N	198.262	1.491	0	50	ADAA	
COc1ccc(C)c(C=O)c1C(=O)O	238361988	UYCOQDLLWRWIMV-UHFFFAOYSA-N	194.186	1.514	0	50	ADAA	
CON(C)C(=O)C1=Nc2ccccc21	255189253	ORCXTPADSFQPHM-UHFFFAOYSA-N	190.202	1.141	0	50	ADAA	
Cc1onc(-c2ncc[nH]2)c1C(=O)O	675057840	QTZPXMQUSDYSNP-UHFFFAOYSA-N	193.162	1.071	0	50	ADAA	
CC(C)N1CCC(=O)CC1	394917	CCDBCHAQIXKJCG-UHFFFAOYSA-N	141.214	1.060	0	50	ADAA	in-vitro
Cc1c(N)c(C)c(N)c(C)c1N	409668	SBLBKLRRAALOAA-UHFFFAOYSA-N	165.240	1.358	0	50	ADAA	in-vitro
Cn1cnc2c(Cl)nccc21	549177	AFBRUNQKLYJRCA-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
COC(=O)CCC(F)(F)F	2525281	RVNWLMWNUJPCQD-UHFFFAOYSA-N	156.103	1.502	0	50	ADAA	in-vitro
FC1(F)COCC1(F)F	2576928	HCVCNRFVUUDZOP-UHFFFAOYSA-N	144.067	1.287	0	50	ADAA	in-vitro
C[C@H](N)Cc1cccs1	4384266	NYVQQTOGYLBBDQ-LURJTMIESA-N	141.239	1.638	0	50	ADAA	in-vitro
C[C@](N)(Cc1ccc(F)cc1)C(=O)O	6499693	BBRMBENCQBOTHY-JTQLQIEISA-N	197.209	1.170	0	50	ADAA	in-vitro
CCCn1cccc1	14684328	MFGOZCIHXVFZBC-UHFFFAOYSA-N	109.172	1.898	0	50	ADAA	
Fc1cc(F)c2c(c1)NCC2	16083048	SPLRNYJYNJAJHJ-UHFFFAOYSA-N	155.147	1.933	0	50	ADAA	in-vitro
CNCC[C@H]1CCCCO1	19087878	BTHOXOWVAORCIM-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
CNCc1noc(C2CCC2)n1	19090802	XXPOTQKEBKLJDA-UHFFFAOYSA-N	167.212	1.057	0	50	ADAA	in-vitro
CC(C)(C)c1ncc(C=O)cn1	19091364	UYCUWGSMCUCDQS-UHFFFAOYSA-N	164.208	1.587	0	50	ADAA	in-vitro
CCNCCOc1cccc(OC)c1	19094423	CDRKZAFQUWLOIW-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
NCc1c[nH]c2ncccc12	24730234	SSAMGZYCCCUIEN-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC[C@@H](C)C1=O	32219662	RYLWOWNENNPXNW-RQJHMYQMSA-N	170.208	1.165	0	50	ADAA	
COC(=O)[C@]1(C)CC[C@H](C)C1=O	34592307	UOVZDAQFOIXQDT-IMTBSYHQSA-N	170.208	1.165	0	50	ADAA	
C[C@H](N)c1ccccc1C(=O)O	38916114	KYZTUNCFUQURFU-LURJTMIESA-N	165.192	1.405	0	50	ADAA	in-vitro
O[C@H]1CCc2c(Cl)ccnc21	40442719	OXHBZGCVWSXMNS-ZETCQYMHSA-N	169.611	1.715	0	50	ADAA	in-vitro
COc1cnc2cccnc2c1	66054284	GPQLUYHSHWAIPB-UHFFFAOYSA-N	160.176	1.638	0	50	ADAA	in-vitro
Cc1ccc2c(C=O)cn(C)c2n1	82399432	WEXPRIHZKVEZLZ-UHFFFAOYSA-N	174.203	1.694	0	50	ADAA	
CS[C@@H]1CCC[C@@H](O)C1	238387726	DFLWDNWYHGCEPB-RNFRBKRXSA-N	146.255	1.653	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2CC(F)(F)C[C@H]21	255189992	UHCURIODBIIVRJ-SCDXWVJYSA-N	162.135	1.362	0	50	ADAA	in-vitro
O=C1[C@H]2CC[C@H]3C(=O)[C@H]4CC[C@@H]1[C@@H]4[C@H]23	257357014	LOBDTEAMNCFGCJ-UXOIPIPASA-N	190.242	1.437	0	50	ADAA	
Cc1cc(Cl)nc(N)n1	39463	NPTGVVKPLWFPPX-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
N[C@H](Cn1cccn1)c1ccccc1	106425	WFAQXOGGRSONDK-LLVKDONJSA-N	187.246	1.583	0	50	ADAA	
c1cncc(-c2ccnc3ncnn23)c1	480034	YNCXRTXPSYRMKJ-UHFFFAOYSA-N	197.201	1.186	0	50	ADAA	
C=Cn1cc(C=O)c(C)n1	849609	MGWNBNOCZFGASD-UHFFFAOYSA-N	136.154	1.105	0	50	ADAA	
CCNC(=O)[C@@H](C)Oc1ccccc1	1456528	RPUDGMSVFWOOTO-SECBINFHSA-N	193.246	1.590	0	50	ADAA	
CC(=O)Nc1ccccc1C=O	1869958	OWMJAQBUFVTERI-UHFFFAOYSA-N	163.176	1.458	0	50	ADAA	in-vitro
CCC[C@H](C)COC(C)=O	2036785	UZTVUHTZGGZFCI-ZETCQYMHSA-N	144.214	1.986	0	50	ADAA	
O=C(O)[C@H](O)c1ccc(F)c(F)c1	2169776	BKHXODARAOCNDJ-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	in-vitro
Cc1ccc(O[C@H](C)CN)cc1	2513187	UFSYYRNCFQQPQC-SECBINFHSA-N	165.236	1.721	0	50	ADAA	in-vitro
COc1ccc(F)c(F)c1CN	2528404	TYGWYXQDCGKHHY-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
COc1cccc2[nH]cc(C(=O)O)c12	2547989	CWWWWJZMLMUDIM-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	in-vitro
CC[C@H](C)n1nccc1N	3888103	KVXMAIZWDSEADI-LURJTMIESA-N	139.202	1.436	0	50	ADAA	in-vitro
OC[C@H]1COC2(CCCCC2)O1	4521342	XUGYZVQSZWPABZ-QMMMGPOBSA-N	172.224	1.055	0	50	ADAA	in-vitro
Cc1c2ccccc2cc(=O)n1N	5378536	MNHRYJXOQUNQIN-UHFFFAOYSA-N	174.203	1.024	0	50	ADAA	
CCCC[C@H](N)CC	5514796	SRMHHEPXZLWKOK-SSDOTTSWSA-N	115.220	1.914	0	50	ADAA	
COc1ccc([C@H]2CCCN2)cn1	6235272	UPHRHXBEESDMCP-SECBINFHSA-N	178.235	1.515	0	50	ADAA	in-vitro
CCCN1C(=O)CNc2ccccc21	11919350	QIMNRZXHTWNKAL-UHFFFAOYSA-N	190.246	1.855	0	50	ADAA	in-vitro
CC(C)[C@@H]1CSC(=S)N1	15021156	CWIZUGZKLJDJLE-YFKPBYRVSA-N	161.295	1.632	0	50	ADAA	
Cc1cc(C)n([C@H](C)CO)n1	19092286	ZLIFVPLSYALZRM-MRVPVSSYSA-N	154.213	1.053	0	50	ADAA	in-vitro
Fc1ccccc1CN1CCNCC1	19349189	IGVNZJBYRPULAI-UHFFFAOYSA-N	194.253	1.231	0	50	ADAA	in-vitro
Cc1ccccc1CNCCN(C)C	22945539	XGGPXLVNGIFSDX-UHFFFAOYSA-N	192.306	1.646	0	50	ADAA	
COC(=O)c1ccc(F)c(F)c1N	31829484	MQSMXRFDHQTFDU-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CCN(CC)CCc1cnccn1	32156565	AZMKHGHSZCYFDN-UHFFFAOYSA-N	179.267	1.361	0	50	ADAA	
C1CCCN(C[C@@H]2CCCN2)CC1	39141032	GVAJTFQLOLODFH-NSHDSACASA-N	182.311	1.614	0	50	ADAA	in-vitro
CC1CN(C(=O)OC(C)(C)C)C1	66323447	RSAHOMRSRWAPAF-UHFFFAOYSA-N	171.240	1.873	0	50	ADAA	
CCn1cc2cc(N)ccc2n1	72482084	NADLTKBISYYXOX-UHFFFAOYSA-N	161.208	1.638	0	50	ADAA	in-vitro
COCOc1cccc(F)c1	78676035	BONILZBKXXVYOT-UHFFFAOYSA-N	156.156	1.808	0	50	ADAA	in-vitro
C[C@@]12CCC[C@@H](CN1)C2	225797062	GKCQLNYFRZQACN-SFYZADRCSA-N	125.215	1.539	0	50	ADAA	
COc1ccc(N)nc1C(F)(F)F	238368785	XIGJKGOULSRXFJ-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
O[C@]12C[C@@H]3[C@@H]4[C@H]5C[C@H]3[C@H]1[C@@H]5C[C@@H]42	247716168	NPYFXTWXHJRJKU-GAUQTGDPSA-N	162.232	1.269	0	50	ADAA	
CC(C)(C)OC(=O)C[C@@H](CN)C1CC1	521398921	PQTPMJKFHSNZFZ-VIFPVBQESA-N	199.294	1.703	0	50	ADAA	
O=C1CCC(=O)N1c1ccc(F)cc1	31529	HVUVZBSQFHOETA-UHFFFAOYSA-N	193.177	1.479	0	50	ADAA	
CCc1n[n+]2c(C)cc(C)nc2s1	124254	LTIXWQZLSVYQJQ-UHFFFAOYSA-N	194.283	1.456	0	50	ADAA	
Nc1cc(-c2ccccc2)no1	333972	HLOHVVZZMMMDMM-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	biogenic,in-vitro
CCC[C@@H]1CCC(=O)O1	388713	VLSVVMPLPMNWBH-ZCFIWIBFSA-N	128.171	1.492	0	50	ADAA	endogenous,in-man
CCOC(=O)c1cc[n+](C(C)C)cc1	401184	HRIYVUQRCXGOKP-UHFFFAOYSA-N	194.254	1.732	0	50	ADAA	
O=C1CCCC(=O)CCC1	1721223	HNIJGYLFFVBUNQ-UHFFFAOYSA-N	140.182	1.479	0	50	ADAA	
Nc1cccc(CCCC(=O)O)c1	2525835	WJWRZQCZBPZJTE-UHFFFAOYSA-N	179.219	1.676	0	50	ADAA	in-vitro
NCc1ccc(OC(F)F)cc1	2560132	UHWPLNHRROQPMB-UHFFFAOYSA-N	173.162	1.747	0	50	ADAA	in-vitro
OCc1c(F)cc(F)cc1F	4290165	YJQDVBPZXNALEE-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
Cc1cccc(C(N)=S)n1	5782692	USBNVICEAWQVGN-UHFFFAOYSA-N	152.222	1.024	0	50	ADAA	in-vitro
CN1C(=S)Oc2ccccc2[C@@H]1O	6792387	ROMQLVBDUUGDGK-QMMMGPOBSA-N	195.243	1.287	0	50	ADAA	
CCOC(=O)c1ccc2[nH]cnc2c1	9940863	HUOIDCCHUGUZQS-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
c1cc(O[C@@H]2CCCNC2)ccn1	15020880	SMRSTPFSSZRHHP-SNVBAGLBSA-N	178.235	1.212	0	50	ADAA	in-vitro
Oc1nc(Cl)cc(Cl)n1	16990054	YFUDLRFOGLVNNA-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	in-vitro
NCc1cc(C2CC2)on1	19093165	YAGKRVQCDOMDOS-UHFFFAOYSA-N	138.170	1.011	0	50	ADAA	in-vitro
CN1CCN(C2CCCCCC2)CC1	19636624	GXEWAQQSKFJHTL-UHFFFAOYSA-N	196.338	1.957	0	50	ADAA	
CC[C@@H](C)SCC(=O)OC	20368809	NTKUOPJPFSYINJ-ZCFIWIBFSA-N	162.254	1.691	0	50	ADAA	
O[C@H]1CCCC[C@@H]1N1CCCCC1	21998090	UXCABTUQGBBPPF-QWRGUYRKSA-N	183.295	1.776	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H](c2ccccc2)CN1	26893437	JHHOFXBPLJDHOR-ZJUUUORDSA-N	191.230	1.217	0	50	ADAA	in-vitro
CC(=O)N(C)c1cccc(N)c1	29753824	UVSPIVSEYIORPC-UHFFFAOYSA-N	164.208	1.252	0	50	ADAA	in-vitro
CC[C@H](N)C(=O)OCc1ccccc1	36466866	CDENZIFHXOBSOW-JTQLQIEISA-N	193.246	1.467	0	50	ADAA	
CCC1=CC=C[C@H](CC)C(=O)N1	45027582	RGYKWJOCGFLDGA-QMMMGPOBSA-N	165.236	1.993	0	50	ADAA	
CC(=O)OCC[C@H]1CCCCO1	45027775	KBSBDZLQPFBVOX-SECBINFHSA-N	172.224	1.509	0	50	ADAA	
O=C1CCOc2c(F)ccc(F)c21	70819607	MFNOPUXJWQFHSE-UHFFFAOYSA-N	184.141	1.930	0	50	ADAA	in-vitro
Fc1cc(N2CCCC2)ccn1	74937906	TYURNKQOQWIEJN-UHFFFAOYSA-N	166.199	1.821	0	50	ADAA	in-vitro
C[C@@H]1Cc2nc[nH]c2C[C@H]1C	116320344	DGMYJUWVCRQEJV-RNFRBKRXSA-N	150.225	1.781	0	50	ADAA	
Cn1cc(-c2ccc3nc[nH]c3c2)cn1	147121309	YDTMRMVSMBHZRP-UHFFFAOYSA-N	198.229	1.963	0	50	ADAA	
O=C(N1CCCCC1)n1cccn1	220321874	RVUWRYIKKXZWFA-UHFFFAOYSA-N	179.223	1.337	0	50	ADAA	
N[C@@H]1CCC2(CC2)C1	238678676	QPWYPDAPDIKXFK-ZCFIWIBFSA-N	111.188	1.278	0	50	ADAA	
CC(=O)[C@@H]1C[C@H]2CC[C@H]1O2	238833250	AJENGVZEIVIXKF-GJMOJQLCSA-N	140.182	1.143	0	50	ADAA	in-vitro
CC(=O)OC[C@@H]1C[C@@H]2O[C@H]2C[C@@H]1C	254392085	OOLNWDDAWUWWTK-LKEDHPFLSA-N	184.235	1.363	0	50	ADAA	
COC(=O)CC12CC(CCO)(C1)C2	575441178	RXQODWXAQXSAMD-UHFFFAOYSA-N	184.235	1.102	0	50	ADAA	
Nc1ccc2ncccc2c1F	669370993	LCIMDZVLQQSHAK-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CCOC(=O)c1[nH]c(C)cc1C	38817	IZSBSZYFPYIJDI-UHFFFAOYSA-N	167.208	1.808	0	50	ADAA	in-vitro
CC[C@@H](C)NC(=O)c1ccccc1N	152663	UOKULICTTSTSHO-MRVPVSSYSA-N	192.262	1.797	0	50	ADAA	in-vitro
C[C@@H](O)CC(=O)c1ccc(O)cc1	394922	VYNGWEOWCIYIDW-SSDOTTSWSA-N	180.203	1.346	0	50	ADAA	
CCOC(=O)c1cc(C(C)=O)oc1C	446244	ANOCIKNIQRBSKB-UHFFFAOYSA-N	196.202	1.967	0	50	ADAA	in-vitro
Cn1cccc1-c1cc(C(=O)O)[nH]n1	812774	ABCWEWNWAYDITM-UHFFFAOYSA-N	191.190	1.113	0	50	ADAA	in-vitro
OCCOCCOCc1ccccc1	1602787	LJVNVNLFZQFJHU-UHFFFAOYSA-N	196.246	1.212	0	50	ADAA	in-vitro
OCc1cc2ccccc2[nH]1	1644744	XEEANGGQJOWRTG-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	biogenic,in-vitro
Cc1ccccc1N	1706910	RNVCVTLRINQCPJ-UHFFFAOYSA-N	107.156	1.577	0	50	ADAA	biogenic,in-man
CC[C@@H](CCC(C)C)C(N)=O	1852386	MXZJHUFPDPEROD-QMMMGPOBSA-N	157.257	1.934	0	50	ADAA	
N[C@H](C(=O)O)c1ccc(F)c(F)c1	2560148	MPMRMNOQJFWMMA-ZETCQYMHSA-N	187.145	1.049	0	50	ADAA	biogenic
O=C(O)C[C@H]1CNc2ccccc21	5572457	DHBPCLVYRILLIN-ZETCQYMHSA-N	177.203	1.670	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)CCN)cc1	8732976	MCBHIQWJVMYWPW-UHFFFAOYSA-N	178.235	1.282	0	50	ADAA	
Cc1cccc(C2(N)CC2)c1	8737725	QAPBZJDWGYFMAS-UHFFFAOYSA-N	147.221	1.943	0	50	ADAA	in-vitro
OC[C@H]1CCN(C2CCCC2)C1	11892501	FJFRWUWFQYXXNP-VIFPVBQESA-N	169.268	1.243	0	50	ADAA	in-vitro
CC(C)NCC(=O)c1ccccc1	12359727	IHVMTNLVDVWAAA-UHFFFAOYSA-N	177.247	1.867	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@@H](C)[C@H]1CCCO1	12381910	DIWHALIQFNGIPK-DTWKUNHWSA-N	185.267	1.326	0	50	ADAA	
Clc1cc(-n2cccn2)ncn1	15021119	HDRFFLHBLUPAKE-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2c1CCCC2	16974297	DKNZOMYQYUQHSV-UHFFFAOYSA-N	163.220	1.562	0	50	ADAA	
CCOc1cncc(Cl)n1	19414218	JPXGUVCWZHJCJL-UHFFFAOYSA-N	158.588	1.529	0	50	ADAA	in-vitro
CCc1ncnc(Cl)c1F	19615494	LKTGVRWVTAJGMS-UHFFFAOYSA-N	160.579	1.832	0	50	ADAA	in-vitro
O=P(O)(O)/C=C/c1ccccc1	20057751	PGKQTZHDCHKDQK-VOTSOKGWSA-N	184.131	1.835	0	50	ADAA	
CCOC(=O)c1cc(C(C)C)no1	34928912	SZORJEQCHPOLBC-UHFFFAOYSA-N	183.207	1.975	0	50	ADAA	
CC[C@]1(C)C=NN=C1C	45070232	HZZSZZGBGFCJPG-SSDOTTSWSA-N	124.187	1.863	0	50	ADAA	
CCc1nc(Br)no1	54957025	WBNVODTUMQHJMO-UHFFFAOYSA-N	177.001	1.395	0	50	ADAA	in-vitro
CCNC(=O)Cc1ccc(CC)cc1	71375683	ZDLSJDSDTIXUNT-UHFFFAOYSA-N	191.274	1.928	0	50	ADAA	
FC1(F)[C@H]2CC[C@H]1CNC2	100134119	ARZGRQADWCHYAO-WDSKDSINSA-N	147.168	1.251	0	50	ADAA	in-vitro
NC1(CO)CC2(CCCCC2)C1	259753455	OMZTYUWXUNYFFV-UHFFFAOYSA-N	169.268	1.421	0	50	ADAA	
COC(=O)C1(C(C)(F)F)CC1	260440601	DMWOQQQHODSPBW-UHFFFAOYSA-N	164.151	1.595	0	50	ADAA	
Cc1ccc2c(c1)[n+](=O)ccn2O	334138825	JHMSBAWZPXDPMG-UHFFFAOYSA-N	177.183	1.102	0	50	ADAA	
O=C(O)c1cnccc1C(F)(F)F	77309	LMRJHNFECNKDKH-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	
CN[C@H](C)Cc1ccccc1OC	156836	OEHAYUOVELTAPG-SECBINFHSA-N	179.263	1.846	0	50	ADAA	world
OCc1ccc(N2CCOCC2)cc1	158852	KUAHZNZWSIDSTH-UHFFFAOYSA-N	193.246	1.016	0	50	ADAA	in-vitro
C[C@H](O)c1ccco1	164796	UABXUIWIFUZYQK-YFKPBYRVSA-N	112.128	1.333	0	50	ADAA	biogenic,in-vitro
COc1cccc(CN(C)C)c1	409317	IENUHHADGQLQLU-UHFFFAOYSA-N	165.236	1.757	0	50	ADAA	
C[C@@H](N)c1cccnc1	801643	IQVQNBXPYJGNEA-ZCFIWIBFSA-N	122.171	1.101	0	50	ADAA	in-vitro
Cc1[nH]ccc1C(=O)O	1574411	YBJBJOLFTYIFKP-UHFFFAOYSA-N	125.127	1.021	0	50	ADAA	in-vitro
CCNCc1ccco1	2021099	CBVNYJPAGHUWKC-UHFFFAOYSA-N	125.171	1.389	0	50	ADAA	in-vitro
COc1ccc(CC(=O)O)cc1O	2146885	BWXLCOBSWMQCGP-UHFFFAOYSA-N	182.175	1.028	0	50	ADAA	endogenous,in-man
C=COC(=O)C(F)(F)F	2242722	ZBGRMWIREQJHPK-UHFFFAOYSA-N	140.060	1.235	0	50	ADAA	in-vitro
CC(=O)c1cc(N)ccc1F	2576659	WYTBQTMYNBKLHE-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
C[C@H](NC=O)c1ccccc1	4018178	CDHCCWRMWKZBGE-QMMMGPOBSA-N	149.193	1.494	0	50	ADAA	
Cc1cc(O)cc(C)c1C(=O)O	4202921	FFUMDYCIOSWRLV-UHFFFAOYSA-N	166.176	1.707	0	50	ADAA	in-vitro
O[C@H]1CCCN(C[C@H]2CC=CCC2)C1	4988711	LFAHAZYKDALXSI-RYUDHWBXSA-N	195.306	1.799	0	50	ADAA	
CCOC(=O)Cc1ccccc1F	5240456	OFWMNCYZASDVSS-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	in-vitro
Cc1ccc(CNC(C)(C)CO)s1	5969510	OFSXVWYVDKFVSA-UHFFFAOYSA-N	199.319	1.917	0	50	ADAA	
Cc1csc2nc(CCN)cn12	11567002	ZIZPVENIXDLEFZ-UHFFFAOYSA-N	181.264	1.205	0	50	ADAA	
NCc1cnc(Cl)s1	16082608	KCDQBIMJBRASQE-UHFFFAOYSA-N	148.618	1.255	0	50	ADAA	in-vitro
Cc1ccccc1CNC(C)(C)CO	16362670	JJGXSYJMWVWQTN-UHFFFAOYSA-N	193.290	1.856	0	50	ADAA	
CC(C)(CN)N1CCCCC1	19369041	AIJCTHFQONDNCC-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
Fc1ccccc1CN1CCOCC1	19634983	KBLSNWYPBSQSPD-UHFFFAOYSA-N	195.237	1.658	0	50	ADAA	
O=C(O)C1=CCCS1	39409468	WPEQQGAEXCVOJF-UHFFFAOYSA-N	130.168	1.092	0	50	ADAA	in-vitro
O=Cc1c(F)cc(C(=O)O)cc1F	39953720	FRAXEZGWRAVEIK-UHFFFAOYSA-N	186.113	1.476	0	50	ADAA	in-vitro
Nc1ccc2c(Cl)c[nH]c(=O)c2c1	95831117	VATFTKTWQDTWBD-UHFFFAOYSA-N	194.621	1.764	0	50	ADAA	
CC(C)(CO)C(F)(F)F	117675695	QRHWGLHBRHBPNR-UHFFFAOYSA-N	142.120	1.567	0	50	ADAA	
CC(=O)NCCc1cccc(O)c1	138991254	WFJKFRSIMSOFIL-UHFFFAOYSA-N	179.219	1.071	0	50	ADAA	
O=C1COC[C@@H]1c1ccccc1	165047321	FIIIECQDPFHWKL-SECBINFHSA-N	162.188	1.370	0	50	ADAA	in-vitro
COC(=O)C[Si](C)(C)C	169743103	JIHUZDFFYVRXKP-UHFFFAOYSA-N	146.262	1.498	0	50	ADAA	in-vitro
Cc1nc(C)c(Cl)cc1N	238511951	LOQHVRIXXDLXLR-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	
O=C1C[C@@H]2CC=CC[C@@H]2CN1	238630153	VKJDPKSHGXEIBH-JGVFFNPUSA-N	151.209	1.089	0	50	ADAA	
Oc1cccnc1OC(F)(F)F	238728433	VQJOEVOBWJDUBE-UHFFFAOYSA-N	179.097	1.686	0	50	ADAA	
Cc1cc(C(N)=O)c(F)cc1Cl	307096062	DHIZUPDATIEBPB-UHFFFAOYSA-N	187.601	1.886	0	50	ADAA	
C[C@@H]1CC[C@@H](C)[C@H](F)C1=O	536954547	MIZUIBGPNDRZIO-QYNIQEEDSA-N	144.189	1.960	0	50	ADAA	
C=CC(=O)N1CCC[C@@H](C(C)(C)O)C1	616569969	DHQWATNAEURKAS-SECBINFHSA-N	197.278	1.182	0	50	ADAA	
O=C(N1CCCN1)[C@@]12CCCC[C@@H]1C2	693240983	JPSQISCKOPXPMW-MWLCHTKSSA-N	194.278	1.304	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1C[C@H]2F	1772715984	GDMBWRBRTAHQJC-XZBKPIIZSA-N	130.162	1.115	0	50	ADAA	
NC[C@@]12CCC[C@H]1C2(F)F	1772717432	BNWDBJNDVVGWPH-RITPCOANSA-N	147.168	1.381	0	50	ADAA	
C=CC(=O)NCc1c(F)cccc1F	1968529914	WIVHGODUFGESHN-UHFFFAOYSA-N	197.184	1.767	0	50	ADAA	
COC(=O)c1cc(C)sc1N	38759	GHPDMFBHITXJAZ-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	
C[C@@H]1C(=O)CCN[C@H]1c1ccccc1	270723	WXIFLNDOTSRSQF-BXKDBHETSA-N	189.258	1.926	0	50	ADAA	
CSCc1nccc(Cl)n1	393043	DPWCQDBKENWZCN-UHFFFAOYSA-N	174.656	1.993	0	50	ADAA	
Nc1csc2ncccc12	1555976	FIJSXJNXPHKJIR-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
CCC[C@@H](C)[C@@H](C)O	1609504	IRLSKJITMWPWNY-RNFRBKRXSA-N	116.204	1.803	0	50	ADAA	in-vitro
OCCCC1CCCC1	1845715	IBMXMCXCSPGCDQ-UHFFFAOYSA-N	128.215	1.949	0	50	ADAA	in-vitro
O=C(O)c1cccnc1C(F)(F)F	2386470	BFROETNLEIAWNO-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
COC(=O)c1cc(C)nc(Cl)c1	2525304	BDWMGYZSQKGUFA-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	
O=C1CCc2c(F)cccc21	2569565	HOMSJDBZHCPYHY-UHFFFAOYSA-N	150.152	1.955	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(CCO)cc1	4645050	VYEJXTZQKRHBHH-UHFFFAOYSA-N	179.219	1.180	0	50	ADAA	in-vitro
C[C@@H](O)c1ccccc1N	5141755	WBIYLDMSLIXZJK-ZCFIWIBFSA-N	137.182	1.322	0	50	ADAA	in-vitro
NNc1cnc2ccccc2c1	5162832	IISWOHCLTBUICM-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
Nc1cccc2c1COC2	34066701	QYLMUORJBFEXRD-UHFFFAOYSA-N	135.166	1.299	0	50	ADAA	in-vitro
OCC[C@H]1CC1(F)F	34264316	JQUVNIOCBXWPHL-BYPYZUCNSA-N	122.114	1.024	0	50	ADAA	
Cn1cnc2cc(CO)ccc21	34308729	FNWIOHZJMSLWCF-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
O=C(O)c1c[nH]c(Cl)c1	39333508	FAFCJBVGFLUQSB-UHFFFAOYSA-N	145.545	1.366	0	50	ADAA	in-vitro
Clc1ccc2c(n1)NCCN2	40448821	CGLFWSRMJVZEGU-UHFFFAOYSA-N	169.615	1.572	0	50	ADAA	in-vitro
C[C@@H](CO)N1Cc2ccccc2C1	41199856	PAFZOKJWXPORCM-VIFPVBQESA-N	177.247	1.383	0	50	ADAA	
CC[C@@H]1CC[C@H](C)N(CCCN)C1	71773312	QYXCDNMLYSGHSF-WDEREUQCSA-N	184.327	1.846	0	50	ADAA	
C[C@H]1CCCNC[C@H]1C	80264409	BHFDQNIUOIAOMM-JGVFFNPUSA-N	127.231	1.642	0	50	ADAA	
Cc1ccc(-n2cc(CO)cn2)nc1	95704764	HFOMYFFDSPLZJF-UHFFFAOYSA-N	189.218	1.068	0	50	ADAA	
NC[C@@H]1CCC[C@H]1F	95829050	IWXBLMSYJDSAIL-NTSWFWBYSA-N	117.167	1.083	0	50	ADAA	
N[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100009324	DWPIPTNBOVJYAD-FIRGSJFUSA-N	167.252	1.029	0	50	ADAA	
O=C1CCCc2ccccc2O1	115999507	WTCFSVGBFPOLBA-UHFFFAOYSA-N	162.188	1.928	0	50	ADAA	in-vitro
c1ccc2c(c1)CCCNCC2	147584798	UPQCFWKOZOXUSC-UHFFFAOYSA-N	161.248	1.765	0	50	ADAA	
CC(=O)c1cc(C2CCC2)nn1C	259223858	LYAGEFNSAURFKM-UHFFFAOYSA-N	178.235	1.890	0	50	ADAA	
O=C(O)C1(c2ccc(O)nc2)CCC1	1772770641	IMFVSIZAWVVKBE-UHFFFAOYSA-N	193.202	1.294	0	50	ADAA	
CO[C@@H]1CCCCO1	389633	XTDKZSUYCXHXJM-LURJTMIESA-N	116.160	1.159	0	50	ADAA	in-vitro
OCc1cccc(F)c1F	409277	JSFGDUIJQWWBGY-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vivo
CCC(=O)c1ccccc1C(=O)O	1841297	JYBOOAWVGOYQFU-UHFFFAOYSA-N	178.187	1.978	0	50	ADAA	in-vitro
COc1c(F)cc(N)cc1F	2527833	POVSDXPEJZMSEJ-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
Cc1cc(CO)ccc1O	2561248	HSKGHUJMBLYPDO-UHFFFAOYSA-N	138.166	1.193	0	50	ADAA	in-vitro
CC(=O)Oc1ccccc1F	2567799	PUNIIEHHUHGISF-UHFFFAOYSA-N	154.140	1.751	0	50	ADAA	
N[C@@H]1CC(=O)c2sccc21	3884502	YQMHSDHUZPPMDS-RXMQYKEDSA-N	153.206	1.334	0	50	ADAA	
Cn1c(CCCN)nc2ccccc21	4244038	IPIKWNHOWCSDJF-UHFFFAOYSA-N	189.262	1.465	0	50	ADAA	
C[C@@H]1C[C@@H](C(=O)O)[C@H](C)[C@@H]1C	4565835	OIYJXFRCEZUBTG-WCTZXXKLSA-N	156.225	1.999	0	50	ADAA	
Cc1ccc([C@H](N)CC(=O)O)o1	5179983	QOWQYAAGGVGLJV-ZCFIWIBFSA-N	169.180	1.063	0	50	ADAA	in-vitro
C[C@H](N)Cc1cccc(F)c1	6021020	PIOCLGPCMNPZFT-ZETCQYMHSA-N	153.200	1.715	0	50	ADAA	in-vitro
CC[C@@H]1C(OC)=N[C@@H]1CC	6371520	GQGOECFIOZRSRU-NKWVEPMBSA-N	141.214	1.850	0	50	ADAA	
O=CNC1=CCCCC1	6691800	PMOWTTQUPBFWRL-UHFFFAOYSA-N	125.171	1.190	0	50	ADAA	
N[C@H](CO)c1ccc(Cl)cc1	12404648	AJASJZNNGLIKBY-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	in-vitro
Cc1ccc(NC(N)=S)c(F)c1	12505971	GVJLDHXURKCRAT-UHFFFAOYSA-N	184.239	1.790	0	50	ADAA	
CCN(CC)C[C@H]1CCCN1	32445504	SWMHMAUXZINLIQ-SECBINFHSA-N	156.273	1.080	0	50	ADAA	in-vitro
FC(F)(F)c1cn[nH]c1	32911377	KDEJQUNODYXYBJ-UHFFFAOYSA-N	136.076	1.429	0	50	ADAA	
CC(C)(C)n1cccn1	35728290	QUSOBKIKODRYSH-UHFFFAOYSA-N	124.187	1.638	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)sc1N	39424985	NPMOAQRKBHOHII-UHFFFAOYSA-N	191.639	1.770	0	50	ADAA	
C1CC(OC2CCNCC2)C1	50520592	ROUKMOFCAFBPAT-UHFFFAOYSA-N	155.241	1.308	0	50	ADAA	in-vitro
Clc1cnc(NC2CC2)nc1	66322948	GFELEMQCPFAXGH-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)nc1Cl	67172930	ZURJURQGGWNOFN-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
O=C(O)C1(c2ccccn2)CCCC1	82889202	GHYGXJZDPBHBSS-UHFFFAOYSA-N	191.230	1.978	0	50	ADAA	
NCC[C@H]1C[C@H]2CC[C@H]1C2	100174013	HVBXSUGKPOUETE-CIUDSAMLSA-N	139.242	1.771	0	50	ADAA	in-vitro
C[C@H]1CCCN([C@H](C)CC(=O)O)C1	101309805	MLOBZWDEVQJGKJ-DTWKUNHWSA-N	185.267	1.582	0	50	ADAA	
Cc1cc2[nH]c(C)c(Cl)c(=O)n2n1	101572313	BMSSCVQLGKAMRH-UHFFFAOYSA-N	197.625	1.293	0	50	ADAA	
OC[C@@H]1C[C@H]1COCc1ccccc1	137054748	QXASXPPLOQNMOY-RYUDHWBXSA-N	192.258	1.832	0	50	ADAA	
COc1cc2[nH]ccc2cc1C(=O)O	140088913	CPYGUSLEYFSJGL-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	
Cc1cccc(CC(=O)CC(=O)O)c1	145357470	IZDDCUZJSPPHPL-UHFFFAOYSA-N	192.214	1.581	0	50	ADAA	
O=C(O)C1CC(OC(F)F)C1	238856185	VFSSYJZLKXRHEJ-UHFFFAOYSA-N	166.123	1.089	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]2CCC[C@H]12	250998452	DFALMWNHZFXPSI-DSYKOEDSSA-N	111.188	1.134	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@H]2[C@@H]4[C@H]31	257359001	XVIGPRPSLDZYPU-MEPLYZCMSA-N	192.258	1.840	0	50	ADAA	
Nc1cc2cccnc2cc1F	669371007	NAQGBWDTPWLTFB-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
C=CC(=O)N[C@@H](C)Cc1cccnc1	1336679647	ACBVXQQKUANLPV-VIFPVBQESA-N	190.246	1.315	0	50	ADAA	
CN[C@H](C)C(=O)c1ccccc1	403055	LPLLVINFLBSFRP-MRVPVSSYSA-N	163.220	1.477	0	50	ADAA	world
Cc1cccc(F)n1	403520	UDMNVTJFUISBFD-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
N[C@H]1C[C@@H]1c1ccccc1	896663	AELCINSCMGFISI-BDAKNGLRSA-N	133.194	1.501	0	50	ADAA	fda
COC(=O)c1cccnc1F	1682744	PJNHJXKXBSOLBH-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
c1c2c(cc3c1OCO3)CNCC2	1703999	JHLDJOBIUVJSTG-UHFFFAOYSA-N	177.203	1.061	0	50	ADAA	in-vitro
CCC(C)(C)OC	1850912	HVZJRWJGKQPSFL-UHFFFAOYSA-N	102.177	1.821	0	50	ADAA	
CCc1ccccc1N1CCNCC1	2168450	LMQFWBCKQMNEEH-UHFFFAOYSA-N	190.290	1.659	0	50	ADAA	
CC(C)CCNC(=O)C(F)(F)F	3205115	DTEDOKYABPOLFT-UHFFFAOYSA-N	183.173	1.711	0	50	ADAA	
CC[C@](N)(C(=O)O)c1ccc(C)cc1	3677055	MYBFSVKNSGSJMH-LLVKDONJSA-N	193.246	1.644	0	50	ADAA	in-vitro
OCCCCc1ccncc1	3953272	HFGNRLFZUNCBPF-UHFFFAOYSA-N	151.209	1.397	0	50	ADAA	in-vitro
Nc1c(Cl)ccc2c1C(=O)OC2	4298859	DEZRMNQFCWQYHI-UHFFFAOYSA-N	183.594	1.593	0	50	ADAA	
CNC(=O)[C@@H](C)Oc1ccc(C)cc1	6426862	KWISEIIJKPKDNK-SECBINFHSA-N	193.246	1.508	0	50	ADAA	
O=Cc1cnccc1Cl	14982474	DYRMBQRXOMOMNW-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
COc1c(N)ccc(F)c1F	16159632	OHHHWQYSRANYIX-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	
CN(C)CCN(C)Cc1ccccc1	19607024	IZWSMPBRVDZXBV-UHFFFAOYSA-N	192.306	1.680	0	50	ADAA	
Cc1c(C(=O)O)ccc(F)c1F	19616259	AGUUCAUQWFAFPR-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	
N[C@H](CN1CCCC1)c1ccccc1	19821168	NIIHRUKAVZEIRO-GFCCVEGCSA-N	190.290	1.782	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](N2CCNCC2)C1	21953540	WZVDAEOTVAOPNR-GHMZBOCLSA-N	182.311	1.470	0	50	ADAA	in-vitro
CC(C)(C)n1nccc1N	32625213	NDKNRZPWSLAZNF-UHFFFAOYSA-N	139.202	1.220	0	50	ADAA	in-vitro
Clc1cncc(Br)n1	32914877	UZAXEXBMDHIXNU-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H]1CO	34963110	YZDHUYYBHHBWMD-BQBZGAKWSA-N	114.188	1.415	0	50	ADAA	in-vitro
Nc1ccc(S)c(F)c1	37181222	QJBZPZHMEVSWPU-UHFFFAOYSA-N	143.186	1.697	0	50	ADAA	in-vitro
C[C@H]1[C@H](C)CC[C@H]1O	43763722	SILZXJUHRUTSCO-DSYKOEDSSA-N	114.188	1.413	0	50	ADAA	
CCCCOC(=O)[C@H]1CCC[C@@H](C)N1	55501715	SEYMEYGDCXZWRB-NXEZZACHSA-N	199.294	1.860	0	50	ADAA	
CCNCc1cnc(Cl)s1	66322955	GSTCXGLYLWATEA-UHFFFAOYSA-N	176.672	1.906	0	50	ADAA	in-vitro
C[C@H]1NCCO[C@H]1c1cccc(F)c1	82898809	VHYVKJAQSJCYCK-LDYMZIIASA-N	195.237	1.875	0	50	ADAA	in-vitro
Nc1cccc2cc(F)cnc12	97757553	PPNJCBCQJOATIU-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
BrC=C1CCNCC1	115085897	WTVGCHMBQCGLSZ-UHFFFAOYSA-N	176.057	1.649	0	50	ADAA	
CCOc1ccc(C=O)c([N+](=O)[O-])c1	168428370	YQSNFZKBCRTUKB-UHFFFAOYSA-N	195.174	1.806	0	50	ADAA	
Cc1c(N)nc2ccc(Cl)nn12	200641516	BXJSRZOMPUKDET-UHFFFAOYSA-N	182.614	1.273	0	50	ADAA	
CN(C)C1CCC2(CCNCC2)CC1	200750545	ZBPVTVAWSGTXOL-UHFFFAOYSA-N	196.338	1.860	0	50	ADAA	
NC(=O)c1cccc(C(F)F)n1	238624999	LXPZOKZPSRIBAS-UHFFFAOYSA-N	172.134	1.118	0	50	ADAA	
Cc1ccc(F)cc1Cn1ccnn1	336584490	QHHDNWKLRCOQGU-UHFFFAOYSA-N	191.209	1.774	0	50	ADAA	
C[C@@H]1CNC[C@@](C)(C(F)F)O1	521399158	FMBDLFMQDZFLHC-VDTYLAMSSA-N	165.183	1.019	0	50	ADAA	
CC(C)c1cnc2n1C[C@H](C(=O)O)C2	601012629	UFHDAFBTRZDFBR-SSDOTTSWSA-N	194.234	1.263	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@H]2C=C[C@H]1CC2	952876166	DJZPFYJNWINNST-GUBZILKMSA-N	177.247	1.643	0	50	ADAA	
CC[C@@]1(C)COCC[C@@H]1N	1535647500	GSJZROUAFJPJQC-YUMQZZPRSA-N	143.230	1.150	0	50	ADAA	
Cc1cnc(C)cn1	3182	LCZUOKDVTBMCMX-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	endogenous,in-man
CNC(=S)Nc1cccc(C)c1	1719448	WJAZBJCORJAGMK-UHFFFAOYSA-N	180.276	1.911	0	50	ADAA	in-vitro
C[C@]1(O)COc2ccccc2O1	2026730	HFJSLKSYNBUEIM-SECBINFHSA-N	166.176	1.166	0	50	ADAA	
CCCCC(C)=O	2034597	QQZOPKMRPOGIEB-UHFFFAOYSA-N	100.161	1.766	0	50	ADAA	endogenous,in-man
COC(=O)/C=C/c1cc(O)ccc1O	2504592	BQCNSTFWSKOWMA-GORDUTHDSA-N	194.186	1.284	0	50	ADAA	biogenic,in-vitro
C[C@@H]1Cc2ccccc2N1N	2510651	YELHZVMLYJGTFN-SSDOTTSWSA-N	148.209	1.311	0	50	ADAA	in-vitro
C[C@@H](N)c1cc(F)cc(F)c1	2525260	XTIXPIMMHGCRJD-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
CCc1nnc(S)n1CC	2569114	ZOZYDHORRSFYSJ-UHFFFAOYSA-N	157.242	1.149	0	50	ADAA	in-vitro
CCn1nc(C)c(C=O)c1C	2578423	NDKOKWXOWTVYJR-UHFFFAOYSA-N	152.197	1.332	0	50	ADAA	in-vitro
CC(=O)c1c(O)ccc(C)c1O	3124734	QAWBTVDBXWOTRD-UHFFFAOYSA-N	166.176	1.609	0	50	ADAA	
Cn1c(CO)cc2sccc21	4271678	ZRWPUHUHJRQLCD-UHFFFAOYSA-N	167.233	1.732	0	50	ADAA	in-vitro
C[C@@H](CCN)CC(C)(C)CN	4521895	JCUZDQXWVYNXHD-QMMMGPOBSA-N	158.289	1.346	0	50	ADAA	
CSc1nc(S)c2cc[nH]c2n1	4543166	GORZLCULAXBMBJ-UHFFFAOYSA-N	197.288	1.969	0	50	ADAA	
CCN(CC)[C@@H](C)CC(=O)OC	5848693	WUQJBIQCZYGKAJ-QMMMGPOBSA-N	173.256	1.280	0	50	ADAA	
Cc1cc(N)n(CC(F)F)n1	12396235	KRNREOHSDUBUQR-UHFFFAOYSA-N	161.155	1.039	0	50	ADAA	
CCc1cnc(N)s1	12481760	HNOGSSUZDLBROJ-UHFFFAOYSA-N	128.200	1.288	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)[C@H](N)CC2	12647781	PMFJDFRZFOSMSM-SECBINFHSA-N	193.246	1.650	0	50	ADAA	in-vitro
Cc1cc(C2CCOCC2)cc[n+]1[O-]	15442197	JDKRGCMPKTUQMU-UHFFFAOYSA-N	193.246	1.522	0	50	ADAA	
NC1CCN(c2ccccc2)CC1	15446037	QFJSOVLHTDPFAB-UHFFFAOYSA-N	176.263	1.614	0	50	ADAA	
COc1cccc(F)c1[C@H](C)N	19873124	QGRDJSQLAIQQNL-LURJTMIESA-N	169.199	1.854	0	50	ADAA	in-vitro
Cc1nnc(-c2ccc(C)c(N)c2)o1	20120487	RKJBPLCETAIKJG-UHFFFAOYSA-N	189.218	1.936	0	50	ADAA	in-vitro
CC(C)c1ocnc1C(=O)O	20441061	ZVOZWIXEPNCJFY-UHFFFAOYSA-N	155.153	1.496	0	50	ADAA	in-vitro
CC[C@H](O)C1CC1	37465546	ZVTCOQDWIJYYSQ-LURJTMIESA-N	100.161	1.167	0	50	ADAA	in-vitro
Oc1cncc(C(F)(F)F)c1	40546584	YUUZFMWMDPHTQS-UHFFFAOYSA-N	163.098	1.806	0	50	ADAA	in-vitro
O=Cc1cnc2ccc(Cl)nn12	42684278	WYUDQEUQUMBLRF-UHFFFAOYSA-N	181.582	1.195	0	50	ADAA	in-vitro
CC(C)[C@@H]1CCC(=O)OC1	43763713	NSTMEPDZYINISJ-SSDOTTSWSA-N	142.198	1.596	0	50	ADAA	
C[C@H](O)C1=CCCCC1	50328848	FAYUSHUTMRYHAD-ZETCQYMHSA-N	126.199	1.868	0	50	ADAA	
CCOC(=O)[C@@H](N)CC1CCC1	51971834	LBMYKRXWOHTRIK-QMMMGPOBSA-N	171.240	1.067	0	50	ADAA	in-vitro
CCOC(=O)CCc1ccc(N)nc1	59394453	QJZZUAAXZQTANS-UHFFFAOYSA-N	194.234	1.160	0	50	ADAA	
c1ccc(CN2CC3(CNC3)C2)cc1	66339748	BSGJWDYVBDFDFI-UHFFFAOYSA-N	188.274	1.092	0	50	ADAA	in-vitro
COC(=O)c1cc2cn[nH]c2cc1F	89197004	DMMMUSOUXYYTES-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
Cc1c[nH]nc1Br	91302178	NIKFLRLLYKEJJK-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	in-vitro
C[C@@H](CN1CCC[C@@H](C)C1)C(=O)O	101308366	JGMDXBMPZJSQPU-BDAKNGLRSA-N	185.267	1.439	0	50	ADAA	
CN(C)[C@@](C)(CC(=O)O)C1CCC1	379039007	MMULEWSQQDUJDJ-JTQLQIEISA-N	185.267	1.582	0	50	ADAA	
CCC[C@@]1(C)O[C@]1(CC)C(=O)OC	669383491	IAQDQYJANMDPOF-NXEZZACHSA-N	186.251	1.897	0	50	ADAA	
C[C@@](N)(CC1=CCCCC1)C(=O)O	1775955704	AZVYTKGBGHTAKN-SNVBAGLBSA-N	183.251	1.679	0	50	ADAA	
COc1ccc(O)cc1	1684	NWVVVBRKAWDGAB-UHFFFAOYSA-N	124.139	1.401	0	50	ADAA	endogenous,world
NCc1ccc(Cl)cc1F	157012	ODMMHGMIZYLHNN-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
COc1ccc(OC)s1	165069	FPRUDKWOQNIYOG-UHFFFAOYSA-N	144.195	1.765	0	50	ADAA	
Cc1cc(=O)[nH]c(SCC(C)C)n1	432619	AYCIOBCBURESRU-UHFFFAOYSA-N	198.291	1.826	0	50	ADAA	
CCN(CC)C(=O)C(F)(F)F	1653233	CODXZFSZJFCVBE-UHFFFAOYSA-N	169.146	1.417	0	50	ADAA	in-vitro
CC(C)NCCCNC(C)C	2242997	OAVPQXXPJZPXTA-UHFFFAOYSA-N	158.289	1.373	0	50	ADAA	
O=C(O)CCc1ccccc1F	2574331	GUZLQEOSDXLCKX-UHFFFAOYSA-N	168.167	1.843	0	50	ADAA	in-vitro
CC(C)C[C@@H](N)C(=O)OC(C)(C)C	2575107	HBEJJYHFTZDAHZ-MRVPVSSYSA-N	187.283	1.702	0	50	ADAA	
O=C1OC[C@H](C(F)(F)F)O1	2578072	GKZFQPGIDVGTLZ-UWTATZPHSA-N	156.059	1.084	0	50	ADAA	in-vitro
CN(C)CCCNCc1ccccc1	2647841	YRZNCMFHFHBVMC-UHFFFAOYSA-N	192.306	1.728	0	50	ADAA	
CC[C@@](N)(C(=O)O)c1ccc(C)cc1	3677056	MYBFSVKNSGSJMH-NSHDSACASA-N	193.246	1.644	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CC[C@@H]2CCCN[C@@H]2C1	4955442	WVVILWUFQOWLQE-HBNTYKKESA-N	197.278	1.470	0	50	ADAA	
O=c1cc[nH]c2ccccc12	8579890	PMZDQRJGMBOQBF-UHFFFAOYSA-N	145.161	1.528	0	50	ADAA	in-vitro
O=Cc1ccc(F)cn1	8698202	IACCXWQKIQUVFQ-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
NCCOc1cccc(F)c1	12359766	UTSSEDORJLCBMS-UHFFFAOYSA-N	155.172	1.163	0	50	ADAA	in-vitro
Cc1cc(F)ccc1NC(=O)[C@@H](C)N	19093267	VWIJYTLNVUJJLI-SSDOTTSWSA-N	196.225	1.420	0	50	ADAA	
CCN1CCN([C@@H]2CC[C@H](C)C2)CC1	19608840	MOUMRBAJRLGWTH-NWDGAFQWSA-N	196.338	1.813	0	50	ADAA	
Nc1ccc(Br)cc1O	20357555	DRQWUAAWZFIVTF-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
c1ccc(CNC2CCOCC2)cc1	20522705	NLTUORBOSAQIDV-UHFFFAOYSA-N	191.274	1.955	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC[C@@H]2N	27561061	BIYHMCGHGLLTIN-JTQLQIEISA-N	163.220	1.641	0	50	ADAA	in-vitro
C[C@H](CO)CNC(=O)OC(C)(C)C	34545961	BDAXTHWMUZLOHK-ZETCQYMHSA-N	189.255	1.140	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCO[C@H]1c1ccccc1	38342051	BFRVALJPWDJRTR-ZJUUUORDSA-N	192.214	1.849	0	50	ADAA	
O=C(O)c1ccc2cc(O)ccc2n1	39613159	KVQARDYXZJGMFU-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
CN[C@@H]1Cc2ccccc2O[C@H]1C	60023043	XZVYFMLXHXGBLL-WCBMZHEXSA-N	177.247	1.598	0	50	ADAA	
Clc1cncc2[nH]ncc12	82407195	BUPUIJNFTSIUEM-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
O=C(O)c1cnc(C(F)F)cn1	88189990	UYWJPTNAOQSWOS-UHFFFAOYSA-N	174.106	1.112	0	50	ADAA	in-vitro
[CH2]c1ccc(C(=O)OC)cc1	113111703	OQSJWQNOMXRCEL-UHFFFAOYSA-N	149.169	1.655	0	50	ADAA	
CC(C)(C)[C@@H](N)C1(O)CCC1	115349018	HIPFRWXSZJROES-SSDOTTSWSA-N	157.257	1.275	0	50	ADAA	
COC(=O)c1ncsc1Cl	144600331	CBUGUIRVEVWZGR-UHFFFAOYSA-N	177.612	1.583	0	50	ADAA	
COC(=N)C[C@H]1CCOC1	157506498	OULUITAUHPBKQV-ZCFIWIBFSA-N	143.186	1.037	0	50	ADAA	in-vitro
CN(C)CCCC(=O)c1cccnc1	166841057	CEKBHUDHCUTONV-UHFFFAOYSA-N	192.262	1.606	0	50	ADAA	
O=C1NCc2cccc(F)c21	219207727	ZZTUZMIZZLVYHG-UHFFFAOYSA-N	151.140	1.069	0	50	ADAA	in-vitro
C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	248376631	DCTAOWVAPKXFEG-IMICNGSGSA-N	174.243	1.912	0	50	ADAA	
CSCC(=O)N[C@@H]1CC[C@H](F)C1	306286128	KGFSIDXLDYHDMS-NKWVEPMBSA-N	191.271	1.356	0	50	ADAA	
CC(C)[C@H](N)C1(CO)CC=CC1	307187551	WBHWRRUSKKWWGX-VIFPVBQESA-N	169.268	1.298	0	50	ADAA	
C/C=C/CNCc1cn[nH]c1	623738873	ACZYFIMTLUIDFG-NSCUHMNNSA-N	151.213	1.075	0	50	ADAA	
Cn1ncc2c1[C@@H](N)CCCC2	1875331432	GYSZUOMSEUBXMG-QMMMGPOBSA-N	165.240	1.146	0	50	ADAA	
Cc1cc(F)c(C(=O)O)nc1Cl	1875389796	HXADZOPOUYKEDF-UHFFFAOYSA-N	189.573	1.881	0	50	ADAA	
C[C@@H](N)c1ccc(O)cc1	403301	CDQPLIAKRDYOCB-ZCFIWIBFSA-N	137.182	1.412	0	50	ADAA	in-vitro
Cc1cncc(C)n1	404377	HJFZAYHYIWGLNL-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	endogenous,in-man
CN(C)CCC(=O)c1cccc(O)c1	1561888	QUYLVWCOWYEQPN-UHFFFAOYSA-N	193.246	1.527	0	50	ADAA	
O=P(O)(O)CCc1ccccc1	1725600	BFDYSJCMAFSRDH-UHFFFAOYSA-N	186.147	1.407	0	50	ADAA	
CCn1ncc(C(C)=O)c1C	2390440	MHPHHJNFNUVBJI-UHFFFAOYSA-N	152.197	1.414	0	50	ADAA	in-vitro
COc1cc(N)cc(F)c1	2555192	BHWSRJOKTBUWBN-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
O=Cc1cnn(-c2ccccc2F)c1	2559672	NRBRIIOFOSVFQV-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CC[C@@H](F)C1	2598933	SUECTKVSIDXQQE-SSDOTTSWSA-N	189.230	1.965	0	50	ADAA	in-vitro
COC(=O)c1cc2occc2[nH]1	3030560	LIIJOCBTGRORSY-UHFFFAOYSA-N	165.148	1.548	0	50	ADAA	in-vitro
OCc1ccc2c(c1)CCO2	4107070	XQDNBMXUZGAWSZ-UHFFFAOYSA-N	150.177	1.114	0	50	ADAA	in-vitro
C1CC[C@H]2NCC[C@@H]2C1	5133954	PDELQDSYLBLPQO-JGVFFNPUSA-N	125.215	1.539	0	50	ADAA	
CC1=CC(C)(C)SC(N)=N1	5416298	SPXILDALAUEEHO-UHFFFAOYSA-N	156.254	1.730	0	50	ADAA	
N=C(N)SCc1cccc(F)c1	7715600	YHCIBBKXBCHWIS-UHFFFAOYSA-N	184.239	1.952	0	50	ADAA	in-vitro
CCn1ncc(-c2cc(N)n[nH]2)c1C	9096245	DLTSMRXZVGQMCC-UHFFFAOYSA-N	191.238	1.184	0	50	ADAA	in-vitro
Cc1cc(C(F)(F)F)nc(=O)[nH]1	12446237	JOJJVSVFFPOKMJ-UHFFFAOYSA-N	178.113	1.097	0	50	ADAA	in-vitro
O=C(c1ccncc1)C1CC1	17789291	SHJWQQOAIREZMT-UHFFFAOYSA-N	147.177	1.674	0	50	ADAA	
CCN(C)c1ccc(C=O)cc1	19093001	JHKGPGMTHIYKKK-UHFFFAOYSA-N	163.220	1.955	0	50	ADAA	in-vitro
C[C@H](N)c1ccc2c(c1)CCO2	21950325	QIYXYRNFEROUBV-ZETCQYMHSA-N	163.220	1.641	0	50	ADAA	
Clc1cccc2nn[nH]c12	22124655	NGKNMHFWZMHABQ-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
CC[C@H](C)NC(=O)c1coc(C)n1	22606263	LIPGKTGXYUUTLJ-LURJTMIESA-N	182.223	1.511	0	50	ADAA	
Nc1n[nH]c2ccc(Cl)cc12	35635913	QCSQTZOPSNFNNX-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
O=C(O)c1nccc2ccsc12	39123426	IZOWNOYERNMMAZ-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	
CC[C@H](C)[S@@](=O)O	39233706	WTURIZHKIYDUAN-BYPYZUCNSA-N	122.189	1.007	0	50	ADAA	
N[C@H]1CCOc2cc(F)cc(F)c21	54931967	ZJGYMNXLPZADME-ZETCQYMHSA-N	185.173	1.747	0	50	ADAA	
CC(=O)Nc1ccc(C(N)=O)cc1C	65362916	VBEAGPXXLUHCNB-UHFFFAOYSA-N	192.218	1.052	0	50	ADAA	
CNC(=O)Cc1ccccc1F	70186729	KMLXIQFZZZWADQ-UHFFFAOYSA-N	167.183	1.114	0	50	ADAA	
FC1(c2ccccn2)CCNCC1	91692747	MVSVTHNWKJDHKF-UHFFFAOYSA-N	180.226	1.630	0	50	ADAA	in-vitro
Brc1ccnc2c1CCN2	95764015	QMLSOSJYPRBJCX-UHFFFAOYSA-N	199.051	1.812	0	50	ADAA	in-vitro
OC1C[C@H]2CC[C@@H](C1)C2	117329917	HREZEXWGSYQUAI-DHBOJHSNSA-N	126.199	1.557	0	50	ADAA	
C[C@H](O)CN1CCCC[C@H]1C	156550406	SJVZIMJRRLNDLA-BDAKNGLRSA-N	157.257	1.242	0	50	ADAA	
Cc1[nH]c2cccnc2c1C=O	212088718	QAPAGPJFXOZKRK-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	
C[C@@H]1[C@@H](NC(=N)N)CCC[C@H]1C	245285212	WKZQSPQMDKGHLK-CSMHCCOUSA-N	169.272	1.294	0	50	ADAA	
OCC1=C[C@H]2C=C[C@H]1[C@H]1C=C[C@H]12	247954084	UQYFYDTWFAPFIG-DQDDRIPDSA-N	160.216	1.523	0	50	ADAA	
CC[C@@H]1NCC[C@H]1N1CCCCC1	575548038	AHNNHBYAZQYJBC-WDEREUQCSA-N	182.311	1.613	0	50	ADAA	
CNc1cc(F)ncc1C(=O)OC	953034967	XJJUEYFLPMCSNN-UHFFFAOYSA-N	184.170	1.049	0	50	ADAA	
Cc1cn2c(n1)[C@H](C)C[C@H](C(=O)O)C2	1772797545	HCZFDNCWDZDFTP-SVRRBLITSA-N	194.234	1.400	0	50	ADAA	
N=C(N)CSc1ccccc1	124482	QTFCJAKFFGFURL-UHFFFAOYSA-N	166.249	1.715	0	50	ADAA	in-vitro
COc1ccc(CC(=O)O)c(OC)c1	156375	ZFXFMGARFHRTTO-UHFFFAOYSA-N	196.202	1.331	0	50	ADAA	in-vitro
Nc1cccnc1Cl	164466	MEQBJJUWDCYIAB-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
Nc1cc(N)cc(C(F)(F)F)c1	283668	KZSXRDLXTFEHJM-UHFFFAOYSA-N	176.141	1.870	0	50	ADAA	in-vitro
O=C1CCC(c2ccc(F)cc2)=NN1	1403360	CKONBUGAZNEEMK-UHFFFAOYSA-N	192.193	1.440	0	50	ADAA	in-vitro
CN(C)[C@@H](C(=O)O)c1ccccc1	1763541	MLOBRLOZPSSKKO-SECBINFHSA-N	179.219	1.374	0	50	ADAA	in-vitro
CCCn1nccc1C=O	2538045	RADYDRNLVYMXFZ-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
O=c1ccc(-c2ccccc2)n[nH]1	8581083	IJUIPRDMWWBTTQ-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc2c(c1)OCO2	12506340	ZHKALZZEGVFZQA-ZCFIWIBFSA-N	166.176	1.469	0	50	ADAA	in-vitro
CC(=O)c1c(C)cccc1O	14488641	ZFUSOVIZZGBORZ-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	
C[C@@H](N)c1nncn1C1CCCC1	15080803	VUTRVRLUSOBYCX-SSDOTTSWSA-N	180.255	1.413	0	50	ADAA	
COc1ccc2c(O)n[nH]c2c1	16677904	BSMAHLLCCMSTGQ-UHFFFAOYSA-N	164.164	1.277	0	50	ADAA	
NCCNC12CC3CC(CC(C3)C1)C2	19366693	IQMUFNISQFPZJC-UHFFFAOYSA-N	194.322	1.504	0	50	ADAA	
COc1nc(Cl)c(C=O)s1	26506309	HHDKPSRVCUZBRQ-UHFFFAOYSA-N	177.612	1.618	0	50	ADAA	in-vitro
CCOC(=O)c1oc(Cl)nc1C	32915080	STXSAAHINIUMBV-UHFFFAOYSA-N	189.598	1.813	0	50	ADAA	in-vitro
Nc1cc2cn[nH]c2cc1F	35270073	GQKYKPLGNBXERW-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
COC(=O)/C=C/C(=O)OC(C)(C)C	38234671	LEKWCGTZPGQABT-AATRIKPKSA-N	186.207	1.057	0	50	ADAA	
COC(=O)c1ccc(C=O)c(OC)c1	39117350	KCBBJVDPDKULDQ-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](F)C(C)(F)F	71772132	LQRLDUUHECJDES-SCSAIBSYSA-N	170.130	1.543	0	50	ADAA	
CO[C@](C)(CN)C(C)C	85099850	IMXAZWRMUFKORX-SSDOTTSWSA-N	131.219	1.006	0	50	ADAA	
CCOC(=O)C1(Br)CC1	85210039	OZANNKKBYBYGCQ-UHFFFAOYSA-N	193.040	1.477	0	50	ADAA	in-vitro
N[C@H](c1ccccc1)C1(O)CCC1	90411140	VMDNXLHIKOSMOJ-SNVBAGLBSA-N	177.247	1.601	0	50	ADAA	
C[C@H]1C[C@@H](c2ccccc2N)C(=O)N1	96027020	KRWZJDIYEBOJSW-CBAPKCEASA-N	190.246	1.261	0	50	ADAA	
C[C@]1(c2cccc(F)c2)CNCCO1	96526551	SXUIHNBSLHYUMS-LLVKDONJSA-N	195.237	1.661	0	50	ADAA	
Nc1ccc2c(c1)CN(C1CC1)C2=O	97455131	YENOCAGUJVJYOJ-UHFFFAOYSA-N	188.230	1.387	0	50	ADAA	
O=C1N[C@H]2C=C[C@H]1CC[C@@H]1C[C@@H]12	101137902	RFBXOOYCDHXEIT-HXFLIBJXSA-N	163.220	1.087	0	50	ADAA	
C[C@@H](CCC(=O)O)CN(C)C	131741223	RTSOWHLYKZMOOE-ZETCQYMHSA-N	159.229	1.049	0	50	ADAA	
NC(=S)CCCBr	147799244	XDGTXBCKSMJAAW-UHFFFAOYSA-N	182.086	1.448	0	50	ADAA	
Cc1cc(F)c(F)c(CC(=O)O)c1	257977130	DKBDPJXLGHWIGL-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
CCCC(F)(F)CC(=O)OC	260900681	QWQGOYZEUFNTLX-UHFFFAOYSA-N	166.167	1.985	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C=C[C@@H]1C2	124666	FYGUSUBEMUKACF-RRKCRQDMSA-N	138.166	1.283	0	50	ADAA	
Cc1cc(O)c(C)c(O)c1C(=O)O	156441	VHNLJRRECIZZPX-UHFFFAOYSA-N	182.175	1.413	0	50	ADAA	biogenic,in-vitro
CCNC(=O)c1ccccc1	156871	SDIDYFBTIZOPLA-UHFFFAOYSA-N	149.193	1.436	0	50	ADAA	
O=C(O)/C=C/c1ccoc1	157010	JHAPZUDWRRBZHZ-OWOJBTEDSA-N	138.122	1.377	0	50	ADAA	in-vitro
CC(=O)c1ccccc1N	164490	GTDQGKWDWVUKTI-UHFFFAOYSA-N	135.166	1.471	0	50	ADAA	endogenous,in-man
C[C@H](N)[C@H]1COc2ccccc2O1	197682	AANTWDPFFAREMQ-OIBJUYFYSA-N	179.219	1.174	0	50	ADAA	
O=C(O)CC1(C(=O)O)CCCCC1	337206	SDAXMMUAZRUWNL-UHFFFAOYSA-N	186.207	1.496	0	50	ADAA	in-vitro
Nc1ccc(CC(=O)O)cc1F	2243167	HDUDZUAACDPSAF-UHFFFAOYSA-N	169.155	1.035	0	50	ADAA	
Cc1onc(C(C)C)c1C(=O)O	4384427	TYGXTLZIBFXYQP-UHFFFAOYSA-N	169.180	1.805	0	50	ADAA	in-vitro
NC(=O)NC1CCCCCC1	4577171	SZGLLXJFYCJRPP-UHFFFAOYSA-N	156.229	1.378	0	50	ADAA	in-vitro
COc1cc(N)cc(Cl)c1	5732445	XLAVBRTYEPFKSD-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
O=c1oncc2ccccc12	20984716	XBBMTLDJZXQHKN-UHFFFAOYSA-N	147.133	1.188	0	50	ADAA	
O=Cc1c[nH]c2ccc(C(=O)O)cc12	34497108	TUXSUQLMUWDUDS-UHFFFAOYSA-N	189.170	1.679	0	50	ADAA	biogenic
C[C@@H]1CC[C@H](CO)C1	36437479	PNZNVGRTAKUKGI-RQJHMYQMSA-N	114.188	1.415	0	50	ADAA	
Nc1ncc(Cl)cc1O	38482071	BMRXXBXPVJOAMM-UHFFFAOYSA-N	144.561	1.023	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cnccc1Cl	39961340	VIGHFUPVCJZKGK-NSCUHMNNSA-N	197.621	1.921	0	50	ADAA	in-vitro
O=C1CC(OC(=O)c2ccccc2)C1	44830680	FDNDPGDWTKCCPF-UHFFFAOYSA-N	190.198	1.575	0	50	ADAA	in-vitro
Fc1cc(F)c2nccnc2c1	65337125	KCQXTFQKUGVUJI-UHFFFAOYSA-N	166.130	1.908	0	50	ADAA	in-vitro
O=C(O)c1ncnc(Cl)c1Cl	82048830	MEATVPFVKDQTSD-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	
O=c1[nH]cnc2ccc(F)c(F)c12	95803718	BUIFTPNSQJFACF-UHFFFAOYSA-N	182.129	1.201	0	50	ADAA	in-vitro
CC(C)Cc1nnc2n1CCCC2	200053537	HWIDCYBSVMDBJV-UHFFFAOYSA-N	179.267	1.813	0	50	ADAA	
C1C[C@H]2C3C4[C@H]5[C@@H]([C@@H]13)[C@H]2[C@H]45	253588722	PPMYXKZFSJQBQG-DWHKRVKTSA-N	132.206	1.764	0	50	ADAA	
NC[C@@H]1C[C@@H](C2CCCCC2)CCN1	757215499	VNGBTOIETVZGDR-RYUDHWBXSA-N	196.338	1.894	0	50	ADAA	
CC(F)(F)c1cc(C=O)no1	1857782083	MWCGHQGUBLDAHE-UHFFFAOYSA-N	161.107	1.599	0	50	ADAA	
CC(C)(C)[C@@H](C(=O)O)c1cc[nH]n1	1875391535	WHFCBVSRJSFOPQ-SSDOTTSWSA-N	182.223	1.624	0	50	ADAA	
C[C@H]1CC[C@@H]2CN=C(N(C)C)N2C1	2325801823	XTPDWWHTOQKWNR-DTWKUNHWSA-N	181.283	1.018	0	50	ADAA	
COc1cccc(O)c1C(=O)O	160506	AAUQLHHARJUJEH-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	biogenic,in-vitro
NC(=O)CC1(CC(=O)O)CCCCC1	366885	QJGSJXLCJRXTRY-UHFFFAOYSA-N	199.250	1.287	0	50	ADAA	in-vitro
COc1ccc(OC)c(N)c1	388087	NAZDVUBIEPVUKE-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	in-vitro
CN(C)c1ccc(C(=O)O)cc1	388582	YDIYEOMDOWUDTJ-UHFFFAOYSA-N	165.192	1.451	0	50	ADAA	in-vivo
C[C@H]1CCC[C@H](C(=O)O)C1	389541	CIFSKZDQGRCLBN-BQBZGAKWSA-N	142.198	1.897	0	50	ADAA	in-vitro
C[C@@]1(O)CC(=O)N(c2ccccc2)O1	980079	YQKIAPVBOXASPE-JTQLQIEISA-N	193.202	1.063	0	50	ADAA	
OCCCOCc1ccccc1	1599544	FUCYABRIJPUVAT-UHFFFAOYSA-N	166.220	1.586	0	50	ADAA	
C[C@@H]1COC(C)(C)O1	1850009	ALTFLAPROMVXNX-RXMQYKEDSA-N	116.160	1.158	0	50	ADAA	endogenous,in-man
COc1cccc(F)c1F	2382253	RDOGTTNFVLSBKG-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	in-vitro
COc1ccc(CO)c(F)c1	2528600	AZYGOIQKPGPBTM-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	
Cc1cccc2c1N(C)C(=O)C2=O	3183190	UVIBNQOZLYICJH-UHFFFAOYSA-N	175.187	1.154	0	50	ADAA	in-vitro
O=C(O)[C@]1(Cc2ccco2)CCCN1	4241264	UZSKEZVGMIUIDY-SNVBAGLBSA-N	195.218	1.029	0	50	ADAA	
Cn1nc(C(F)(F)F)cc1N	12357879	OLHYDPWIFFDQPA-UHFFFAOYSA-N	165.118	1.021	0	50	ADAA	in-vitro
Brc1ccc2ncnn2c1	12471795	CXRXKDSDRWLKTK-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
c1cncc(OC2CCNCC2)c1	13479952	URPWHVAXGCXZOR-UHFFFAOYSA-N	178.235	1.212	0	50	ADAA	in-vitro
c1cncc(CO[C@H]2CCCNC2)c1	19089240	NGYNSMZIHJNHSS-NSHDSACASA-N	192.262	1.350	0	50	ADAA	in-vitro
Cc1ccc(NCCCN)nc1	19091519	JWNZOQZHIZZXOY-UHFFFAOYSA-N	165.240	1.151	0	50	ADAA	in-vitro
CN1CCC[C@H]1CN1CCCCC1	22576341	VCVPSRADUBPOKJ-NSHDSACASA-N	182.311	1.567	0	50	ADAA	in-vitro
Nc1ncc(Cl)nc1Cl	35874384	AMRVETKYGCRGPJ-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
COc1cc(OC)c(F)cc1N	40571634	QOIDQMOZTRAYET-UHFFFAOYSA-N	171.171	1.425	0	50	ADAA	in-vitro
C[C@H]1CN(C)CCC1(F)F	85650640	TXGUJJOFIVGZFB-LURJTMIESA-N	149.184	1.593	0	50	ADAA	
O=C1CN(Cc2ccccc2)CCO1	90663537	QFURGBUPRUOUDM-UHFFFAOYSA-N	191.230	1.045	0	50	ADAA	
CC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	225229772	RUDKCORIQCKKBA-PXIYARARSA-N	181.279	1.947	0	50	ADAA	
CC[S@](=O)[C@H]1CCCC[C@H]1N	238855303	RMUUQKVHLRUUME-FYBVGQRMSA-N	175.297	1.025	0	50	ADAA	in-vitro
O=C(O)[C@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	245228398	VKCZTBCHTNDVEK-JZALKQRISA-N	152.193	1.363	0	50	ADAA	
Nc1cc(Br)c(N)cn1	307014873	SWLIOAHOELOSMF-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
C[C@@H](N)CCC(F)F	584880115	YVNHIYAIJLYZRJ-SCSAIBSYSA-N	123.146	1.379	0	50	ADAA	
CCN(CC1CC1)C1CC(O)C1	601014783	ICJNLOIHPPFRLW-UHFFFAOYSA-N	169.268	1.242	0	50	ADAA	
O=C(c1ncc(CO)s1)C1CCC1	757122520	DQXAAOTVGAAYMS-UHFFFAOYSA-N	197.259	1.618	0	50	ADAA	
CO[C@@H](C(=O)O)C1CC(F)(F)C1	1535639596	SIFCZUUSZZJDKT-RXMQYKEDSA-N	180.150	1.131	0	50	ADAA	
CC(C)(CN)c1ccnc(O)c1	1875349840	OZRQEMBRCYIMNU-UHFFFAOYSA-N	166.224	1.024	0	50	ADAA	
Nc1cc(Br)ccc1O	78184	JHRIPENGTGSNPJ-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
Cc1cc(C)nc(N2CCCC2)n1	150095	QLQCSTAAXKJOMS-UHFFFAOYSA-N	177.251	1.694	0	50	ADAA	
Nc1ccccc1N1CCOCC1	152601	QKWLVAYDAHQMLG-UHFFFAOYSA-N	178.235	1.105	0	50	ADAA	in-vitro
c1ccc2c(c1)OCO2	164507	FTNJQNQLEGKTGD-UHFFFAOYSA-N	122.123	1.415	0	50	ADAA	in-vitro
CCc1nc(C=O)c(C)[nH]1	164638	RLBMKAXUSJOVJI-UHFFFAOYSA-N	138.170	1.093	0	50	ADAA	in-vitro
COC(=O)C[C@@H](N)c1ccccc1	286961	XKIOBYHZFPTKCZ-SECBINFHSA-N	179.219	1.250	0	50	ADAA	in-vitro
O[C@H]1CCCC[C@@H]1[n+]1ccccc1	1685227	SEDVIBLGTIIBMN-QWRGUYRKSA-N	178.255	1.450	0	50	ADAA	
COc1cccc(CC(C)=O)c1OC	2558087	SYYURZPSSGNDQQ-UHFFFAOYSA-N	194.230	1.835	0	50	ADAA	
C[C@@H](O)c1cccc(O)c1	2561250	COJRWHSKVYUZHQ-ZCFIWIBFSA-N	138.166	1.446	0	50	ADAA	in-vitro
C/C(=C\Br)C(=O)O	4824551	PWWIAWDCLANFSS-NSCUHMNNSA-N	164.986	1.370	0	50	ADAA	
OC/C=C/COCc1ccccc1	6344280	CGLJRLXTVXHOLX-SNAWJCMRSA-N	178.231	1.752	0	50	ADAA	
CC(C)(C)C(=O)Nc1ncccc1O	12359535	QTECCVGXCNCEGO-UHFFFAOYSA-N	194.234	1.772	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@@H]1C(=O)NCC(=O)O	13609474	ZZWQSFOCJWXTNU-YUMQZZPRSA-N	199.250	1.014	0	50	ADAA	
Cc1cncc(Br)n1	15021818	YEFFNSANFKOYSF-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	
NCc1cccc(Br)n1	21985027	WNUXZPQIGBMHSI-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
CN1c2ccccc2[C@H](O)C1(C)C	71773213	FVRJTKGEULCVLR-JTQLQIEISA-N	177.247	1.948	0	50	ADAA	
COc1ccc(CCC(=O)O)c(F)c1	74238534	KLEYADLSRYOXMC-UHFFFAOYSA-N	198.193	1.852	0	50	ADAA	in-vitro
Clc1cnc2cn[nH]c2n1	91297148	PGTUKZWBYWVLHW-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	
OC1=CNNc2ccccc21	101521626	WHFNWXVLGXZPMW-UHFFFAOYSA-N	148.165	1.473	0	50	ADAA	
CCC1C[C@@H]2CC[C@H](C1)N2	149657938	IBCUZBDMBATPTR-CBLAIPOGSA-N	139.242	1.927	0	50	ADAA	
O=C1CC(=O)[C@H]2CCC[C@H]1C2	196899630	LYEZRBRNKZKXLM-BQBZGAKWSA-N	152.193	1.335	0	50	ADAA	
Cn1ccc2cc(N)ccc2c1=O	218059964	GUUJBIHZSOMQHV-UHFFFAOYSA-N	174.203	1.121	0	50	ADAA	
COCCOc1cc(O)ccc1C	238361113	BAAFOCBCCFILQH-UHFFFAOYSA-N	182.219	1.726	0	50	ADAA	
O=Cc1c[nH]c(C(F)(F)F)c1	238856888	XNOHUEUZMHMZKO-UHFFFAOYSA-N	163.098	1.846	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)C1(C(F)(F)F)CCC1	328579527	NPUAUFIMSZCNPV-BYPYZUCNSA-N	197.156	1.131	0	50	ADAA	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](CO)C[C@H]21	1857787695	OQMIQSJCLLGJCT-HDYISPSHSA-N	196.290	1.676	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@H](CF)C1	1875370467	PSBWMKKFBJMXNN-KNVOCYPGSA-N	157.188	1.037	0	50	ADAA	
Cc1ccc(N)c(CO)c1	389561	STWNJQOCTNSGLJ-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
CO[S@@](=O)c1ccccc1	403126	PSNSVDSRLUYDKF-JTQLQIEISA-N	156.206	1.356	0	50	ADAA	
Cc1cccc(C2OCCO2)n1	2509832	BRLNLMMLCNZBNP-UHFFFAOYSA-N	165.192	1.435	0	50	ADAA	
CCN(N)c1ccccc1C	2518357	FGGBNBLMSDRPEA-UHFFFAOYSA-N	150.225	1.695	0	50	ADAA	in-vitro
O=Cc1cccc(Br)n1	2583620	QWFHFNGMCPMOCD-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCc2ccccc21	4723070	JBQMFBWTKWOSQX-SECBINFHSA-N	162.188	1.801	0	50	ADAA	in-vitro
C1CC2CCCC(C1)N2	5413224	ATPGYYPVVKZFGR-UHFFFAOYSA-N	125.215	1.681	0	50	ADAA	in-vitro
CCCOc1ccc(C(=O)NC)cc1	7649314	FYYPZXSDIANGLR-UHFFFAOYSA-N	193.246	1.835	0	50	ADAA	
Cn1nc(N)cc1C(F)(F)F	12396952	XIVVMPWSYHAGFP-UHFFFAOYSA-N	165.118	1.021	0	50	ADAA	in-vitro
CNc1cc(Cl)nc(C)n1	14007739	TVPZEVZEMNVSAS-UHFFFAOYSA-N	157.604	1.480	0	50	ADAA	
CCOC(=O)Cc1cccc(NC)n1	21987251	HLVIMVSZRPVEPN-UHFFFAOYSA-N	194.234	1.229	0	50	ADAA	
Cc1nc2cc(O)ccc2[nH]1	32915072	TXOLHBXPXDTNOY-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@H]1CN	37245883	YNCOJHDAHDQVOG-SFYZADRCSA-N	127.231	1.771	0	50	ADAA	in-vitro
COC(=O)C12CCC(O)(CC1)CC2	39246747	LUBWUSMZFMBOIQ-UHFFFAOYSA-N	184.235	1.245	0	50	ADAA	
O=c1ccoc2cc(F)ccc12	44672092	ITJYBKLZZBMQFE-UHFFFAOYSA-N	164.135	1.932	0	50	ADAA	
O=C1OC[C@@H](O)CN1c1ccccc1	71773783	UNKKRAOTXFZVTP-VIFPVBQESA-N	193.202	1.004	0	50	ADAA	
CC(C)(C)OC(=O)c1cn[nH]c1	71791889	UAERPLOMIPPTSK-UHFFFAOYSA-N	168.196	1.365	0	50	ADAA	
CCN1CC[C@@H](OC(=O)C(C)(C)C)C1	96026990	NLPNAGJBNHWKQL-SECBINFHSA-N	199.294	1.670	0	50	ADAA	
CNC(=O)Nc1ccc2c(c1)CCC2	135848935	ZLOZVYCGVQAXDC-UHFFFAOYSA-N	190.246	1.927	0	50	ADAA	
O=C(O)CC(=O)Cc1ccc(F)cc1	147486865	SBXIFEOZYJGWGK-UHFFFAOYSA-N	196.177	1.412	0	50	ADAA	
COc1ccc(F)c2c1CCNC2	212920429	IDCHMKAAQHKBAF-UHFFFAOYSA-N	181.210	1.480	0	50	ADAA	
C[S@@](=N)(=O)c1ccc(Cl)nc1	219481054	WSGDTZHZIRYZKQ-LLVKDONJSA-N	190.655	1.770	0	50	ADAA	
C[C@H]1CC(N)C[C@H](C)S1	231396400	PAKDOEPDYORFOB-WDSKDSINSA-N	145.271	1.618	0	50	ADAA	
c1nc2c([nH]1)CC[C@H]1NCCC[C@@H]21	238018664	WRVHORQXXLTWRI-HTQZYQBOSA-N	177.251	1.192	0	50	ADAA	
CCN(CC)[C@H](C)[C@@H]1CCNC1	238258963	MCQMTECFQVYXQF-NXEZZACHSA-N	170.300	1.326	0	50	ADAA	
O=C1C[C@]23C=CC=C[C@H]2C=C[C@H]3O1	247850117	GLTBDNVLFUHYNE-IQJOONFLSA-N	174.199	1.600	0	50	ADAA	
CCOc1ccc(CO)nc1Cl	585672496	PWGRTCKQYNPCKY-UHFFFAOYSA-N	187.626	1.626	0	50	ADAA	
C[C@@H](N)[C@H]1COc2cc(F)ccc2C1	675064165	WTTJRDXOGVHYAG-VXNVDRBHSA-N	195.237	1.724	0	50	ADAA	
Cc1nnc2n1Cc1ccccc1CC2	2100544847	LURWNOPFCWFCLD-UHFFFAOYSA-N	199.257	1.733	0	50	ADAA	
NCc1cccc(C2CCC2)n1	2325712075	FAYCSCIDIZYBPO-UHFFFAOYSA-N	162.236	1.808	0	50	ADAA	
CN1CCC[C@@H]1c1cccnc1	1798	SNICXCGAKADSCV-SNVBAGLBSA-N	162.236	1.848	0	50	ADAA	biogenic,fda
Nc1cc(F)c(F)cc1C(=O)O	154761	DGOZIZVTANAGCA-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(F)cc1	388326	QGCLEUGNYRXBMZ-LURJTMIESA-N	139.173	1.845	0	50	ADAA	in-vitro
CO[C@H]1CCCC[C@H]1OC(C)=O	397587	LSOLQEYCFGSFGP-DTWKUNHWSA-N	172.224	1.507	0	50	ADAA	
Oc1ccccc1C(=S)S	406664	AJQLEJAVGARHGQ-UHFFFAOYSA-N	170.258	1.998	0	50	ADAA	in-vitro
COC(=O)c1c(C)[nH]c(C(C)=O)c1C	493972	ISPUHNBBDLEMTL-UHFFFAOYSA-N	195.218	1.621	0	50	ADAA	in-vitro
CCCN(CCC)CCCCO	1649051	KYNWWRBJIBSVBX-UHFFFAOYSA-N	173.300	1.881	0	50	ADAA	in-vitro
O=S1(=O)C=C(c2ccccc2)C1	1764186	KJFRXAAXPFSUGY-UHFFFAOYSA-N	180.228	1.456	0	50	ADAA	
Cc1ncsc1CCC(=O)O	2559700	HPMBMJNAPIPXFK-UHFFFAOYSA-N	171.221	1.469	0	50	ADAA	in-vitro
COc1cccc(C(=O)O)c1C	2572321	JPCISVSOTKMFPG-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
CC1CCN(CCCN)CC1	2582060	KJZUUHBRCBCMNK-UHFFFAOYSA-N	156.273	1.067	0	50	ADAA	in-vitro
CC(C)(C)[C@@H]1CCCN1	2582571	IQJZUYFOSMJZSV-ZETCQYMHSA-N	127.231	1.785	0	50	ADAA	in-vitro
O=C(O)c1cccc(C(=O)O)c1	3845021	QQVIHTHCMHWDBS-UHFFFAOYSA-N	166.132	1.083	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)CNCC2	4203850	CQNSOIKACZHLHP-UHFFFAOYSA-N	177.203	1.031	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CN(CCCN)C1	4967402	DZXDFGJXATZQKS-AOOOYVTPSA-N	170.300	1.313	0	50	ADAA	in-vitro
Cc1ccc(Br)c(=O)[nH]1	8698092	NYYSVYAQWWOZFG-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
O=Cc1cnccc1C(F)(F)F	16159600	LNHXJOJOYYLHIW-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
CCCC[C@H](N)CC(=O)OCC	19089756	JNGBZUJKBCAYEA-QMMMGPOBSA-N	173.256	1.457	0	50	ADAA	
Nc1ccc(C(F)(F)F)cn1	19735095	RSGVKIIEIXOMPY-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
COC(=O)CSC(C)(C)C	20297297	VBZFRTVFDDLFJG-UHFFFAOYSA-N	162.254	1.691	0	50	ADAA	in-vitro
Cc1cc(C)n([C@H](C)[C@H](C)C(=O)O)n1	32498262	PUWWRVCWHZQCNL-DTWKUNHWSA-N	196.250	1.782	0	50	ADAA	
CCCOC(=O)OC	34278496	KKQAVHGECIBFRQ-UHFFFAOYSA-N	118.132	1.179	0	50	ADAA	in-vitro
O=c1[nH]cnc2cc(F)c(F)cc12	38950050	WQQZTVZUFJDYFB-UHFFFAOYSA-N	182.129	1.201	0	50	ADAA	in-vitro
Brc1nccn1C1CC1	58520535	VYOKFMUUKWPBAJ-UHFFFAOYSA-N	187.040	1.981	0	50	ADAA	
Cc1cc(C(=O)O)c(F)cn1	82406836	BSCAYVVPKICFFM-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	
COC(=O)[C@H]1CCc2occc2C1=O	117884901	DEIFTKOOBRKBBF-ZETCQYMHSA-N	194.186	1.198	0	50	ADAA	in-vitro
OCc1ccc2ccoc2c1	167168071	ZNYSQZXILSLIIT-UHFFFAOYSA-N	148.161	1.925	0	50	ADAA	
N[C@@H](c1ccncc1)C1(CO)CCC1	259585526	WHUXJAGHBHOAPU-JTQLQIEISA-N	192.262	1.244	0	50	ADAA	
CC[C@@H]1CCC(=O)C[C@@H]1N(C)C	725362393	UBYDRTQGKZHLTL-SCZZXKLOSA-N	169.268	1.696	0	50	ADAA	
N[C@@H]1C(=O)SC12CCCCC2	1535646062	QECUORQRCBGLPG-ZCFIWIBFSA-N	171.265	1.290	0	50	ADAA	
CC(=O)c1c(C)[nH]c(C(=O)O)c1C	62274	SQFWNYAZHOVSPA-UHFFFAOYSA-N	181.191	1.532	0	50	ADAA	in-vitro
O=c1ccc2ccccc2o1	74709	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N	146.145	1.793	0	50	ADAA	biogenic,world
O=C(O)[C@@H]1Cc2ccccc2N1	133574	QNRXNRGSOJZINA-QMMMGPOBSA-N	163.176	1.108	0	50	ADAA	biogenic,in-vitro
Nc1nccc2cccnc12	154302	LRKLTZGZHDEBME-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
COCCOC(=O)Nc1ccccc1	2171679	ZNEKXSPPXXZTOF-UHFFFAOYSA-N	195.218	1.882	0	50	ADAA	
NC(=S)c1ccc(F)c(F)c1	2523420	BVZJSQFOGOEVMF-UHFFFAOYSA-N	173.187	1.599	0	50	ADAA	in-vitro
CO/C=C/C(F)(F)F	2525274	BGHDVJGMEWAMPO-NSCUHMNNSA-N	126.077	1.709	0	50	ADAA	in-vitro
O=c1[nH]ccnc1-c1ccccc1	3650275	SYPKOIOSVWYKHO-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	in-vitro
Cc1ccc2c(ccc[n+]2[O-])c1	5418049	NWQHPFQBRWNJBC-UHFFFAOYSA-N	159.188	1.782	0	50	ADAA	
C[C@@H](Sc1ncccn1)C(=O)O	8362792	BQWWSBHXZPBHMY-RXMQYKEDSA-N	184.220	1.042	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)nc1C	15121066	QEFFZWNEMCFCAN-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
C1CCCC(NN2CCOCC2)CC1	19169886	BYAFCDKSOHHWHZ-UHFFFAOYSA-N	198.310	1.546	0	50	ADAA	
CCN(CC)CCCCC(=O)O	20474613	PSXVVSYMZCBRRC-UHFFFAOYSA-N	173.256	1.583	0	50	ADAA	
O=Cc1c(Cl)cccc1C(=O)O	36532699	OJIYUFAIWHJJNL-UHFFFAOYSA-N	184.578	1.851	0	50	ADAA	
C1=C[C@@H]2[C@@H]3C=C[C@H](C1)[C@H]23	71785486	VELJPEJQBZIAKZ-UYXSQOIJSA-N	118.179	1.995	0	50	ADAA	
N#Cc1cc([N+](=O)[O-])c(N)cc1Cl	115457111	QDNOBTKJPANVQD-UHFFFAOYSA-N	197.581	1.702	0	50	ADAA	
COC(=O)CCC1(N)CCCCC1	143846061	NDYACYLLNUSTGP-UHFFFAOYSA-N	185.267	1.601	0	50	ADAA	
Cc1ccc(Cn2cc[n+](C)c2)cc1	145036691	JWDNJHUUAODKBK-UHFFFAOYSA-N	187.266	1.669	0	50	ADAA	
COC(=O)C1(F)CCC(=O)CC1	146227525	RSUDWWZZVBMFSO-UHFFFAOYSA-N	174.171	1.011	0	50	ADAA	
C[C@H]1C[C@@H](C)CN(C#N)C1	168159068	YKEIKOPKKLMDGP-OCAPTIKFSA-N	138.214	1.445	0	50	ADAA	
Nc1cc(F)cc2ncccc12	238685142	IAEBTUFCSVVQOU-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CN[C@]1(C)[C@@H](C(C)C)CC[C@]1(C)O	252430965	WFYLMIPDAJFKSH-OUAUKWLOSA-N	185.311	1.782	0	50	ADAA	
Clc1ccc(Cn2ccnn2)cn1	253393454	PJURCRJHBJYHOB-UHFFFAOYSA-N	194.625	1.375	0	50	ADAA	
COCC1(O)[C@H](C)CCC[C@H]1C	261507301	HFKWDFSCAUIPRW-RKDXNWHRSA-N	172.268	1.820	0	50	ADAA	
FCCNCc1cnn2ccccc12	308558080	UHUKNLBVJLHMNF-UHFFFAOYSA-N	193.225	1.393	0	50	ADAA	
CC(C)[C@H]1CCN1c1ncc(F)cn1	334666323	JOCURRZZOINPQE-SECBINFHSA-N	195.241	1.850	0	50	ADAA	
CN(C)C12CCC(CN)(CC1)CC2	601012376	CYMPXQQIOCEYTQ-UHFFFAOYSA-N	182.311	1.600	0	50	ADAA	
C1CS[C@H]2CCNC[C@H]2C1	1857783587	ZXJTYYVLUDPLNM-SFYZADRCSA-N	157.282	1.492	0	50	ADAA	
C[C@H]1c2cccc(O)c2CO[C@@H]1O	2332918165	XFCIJLWQLCPXKI-WKEGUHRASA-N	180.203	1.344	0	50	ADAA	
Nc1cc(F)cc(F)c1	164838	KQOIBXZRCYFZSO-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	in-vivo
OCc1ccccc1S	396108	FYWFCRHZXORPFH-UHFFFAOYSA-N	140.207	1.468	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(O)c1OC	1670010	CJFQIVAOBBTJCI-UHFFFAOYSA-N	198.174	1.108	0	50	ADAA	in-vitro
Cc1cc(NN)ccc1Cl	2243488	WBLZYMCYCNYASJ-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
Nc1cncc(Br)c1N	5783816	CMFSWSZEHYPECE-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
Nc1ccc2nsnc2c1	12339621	JRJPKRSKPOCUEV-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
Cc1ccn2cc(CC(=O)O)nc2c1	19831690	DWFKDSGSZDRUKL-UHFFFAOYSA-N	190.202	1.270	0	50	ADAA	in-vitro
C1=CC[C@H](CN2CCOCC2)CC1	23550020	KPKYRRUPHUATDQ-NSHDSACASA-N	181.279	1.675	0	50	ADAA	
CC1=N[C@H](C)O[C@@H]1C	29786461	YFSGRMONVCFYTC-RITPCOANSA-N	113.160	1.212	0	50	ADAA	endogenous,in-man
O=C(O)c1cc2ccc(Cl)nc2[nH]1	30678351	MFMDNNLHOKXYLL-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
O[C@@H](c1ccccn1)C(F)(F)F	34140442	BWVJLWLTQVSWDW-LURJTMIESA-N	177.125	1.677	0	50	ADAA	in-vitro
O=C1COc2cccc(F)c21	36533740	XNMLJZYMKUNKTL-UHFFFAOYSA-N	152.124	1.401	0	50	ADAA	in-vitro
Fc1cc(F)cc([C@H]2CNCCN2)c1	38541283	DCDPZMVOVFAINN-SNVBAGLBSA-N	198.216	1.199	0	50	ADAA	
CNc1ccc(Br)nn1	42384017	WXAUZVBERHOGOC-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
O=[S@@](O)c1cccc(F)c1F	66318978	PLKUAKAVTCXGOA-UHFFFAOYSA-N	178.159	1.545	0	50	ADAA	
COC(=O)c1cccc(C=O)c1OC	95933672	VCIXZSDQNCRNMK-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	
FC[C@@H]1CCNCC1(F)F	110915960	FJYIOHNOEAVWOW-YFKPBYRVSA-N	153.147	1.201	0	50	ADAA	
OCC1(F)CCC2(CC1)OCCO2	117636545	INVQRGJXWSTBBN-UHFFFAOYSA-N	190.214	1.004	0	50	ADAA	
CCOC(=O)[C@H](C)CC(C)=O	118624745	KDAUHJMEXOZJRQ-ZCFIWIBFSA-N	158.197	1.165	0	50	ADAA	
Nc1cccc([C@@H]2CCC(=O)N2)c1	145963640	LAULYXTUHMXWOU-VIFPVBQESA-N	176.219	1.220	0	50	ADAA	
COCCN1CCC(=O)[C@H]2CCC[C@H]21	216060467	IUOLYOXUZNUQQK-VHSXEESVSA-N	197.278	1.076	0	50	ADAA	
O=C1O[C@@H]2C=C[C@H]3C=C[C@H]1[C@H]2C=C3	230109736	LXEOUCTZEILBMZ-DOLQZWNJSA-N	174.199	1.456	0	50	ADAA	
FC[C@@H]1CN(c2ccccn2)CCO1	334580712	ARXSAUIJIUCOQU-SECBINFHSA-N	196.225	1.256	0	50	ADAA	
Cc1nccnc1N1CCC[C@H](F)C1	336399621	SVOAHAXCOMYFLG-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
CC[C@@]1(C(F)(F)F)CNCCO1	536949643	FEOPNXQULKGMKG-LURJTMIESA-N	183.173	1.317	0	50	ADAA	
C1CC(C[C@H]2CCN2)C1	885220963	VXHZILLEDLBHEZ-MRVPVSSYSA-N	125.215	1.539	0	50	ADAA	
CC1([C@H]2CCCCN2)CC1	1535823792	YMAINYZBDQNUAJ-MRVPVSSYSA-N	139.242	1.929	0	50	ADAA	
O=C(O)[C@@H]1CCC2(CCC2)OC1	1772715924	AJLQZDZMUZAACI-SSDOTTSWSA-N	170.208	1.420	0	50	ADAA	
Nc1ccc(F)cc1	13613	KRZCOLNOCZKSDF-UHFFFAOYSA-N	111.119	1.408	0	50	ADAA	biogenic,in-vitro
NOCc1ccc(F)cc1	168568	PJLRXENMJSXPOU-UHFFFAOYSA-N	141.145	1.216	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1cccc(Cl)c1	169798	LIDRHPCWOYOBIZ-MRVPVSSYSA-N	199.637	1.815	0	50	ADAA	in-vitro
Cc1nn(C)c(C(=O)O)c1Cl	333392	BSCNPVBDEITWDU-UHFFFAOYSA-N	174.587	1.080	0	50	ADAA	in-vitro
CC(C)NC(=O)/C=C/c1ccco1	574615	WKNYWMYRCAUICG-AATRIKPKSA-N	179.219	1.817	0	50	ADAA	
CC(C)CC[C@@H](C)N	1699272	IZCBXLKODYZSDJ-SSDOTTSWSA-N	115.220	1.770	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)OC(F)(F)O2	2569259	GGERGLKEDUUSAP-UHFFFAOYSA-N	186.113	1.821	0	50	ADAA	in-vitro
CC(=O)Nc1ccc2c(c1)OCO2	3897646	CGLCDOZYDURWIG-UHFFFAOYSA-N	179.175	1.374	0	50	ADAA	in-vitro
CSc1ccc(CCO)cc1	4269215	XYFNPBXIECQOSZ-UHFFFAOYSA-N	168.261	1.943	0	50	ADAA	
c1ccc([C@@H]2NCCc3nc[nH]c32)cc1	5279843	SHIJOLLBBCZWON-NSHDSACASA-N	199.257	1.645	0	50	ADAA	biogenic,in-vitro
N[C@@H]1COc2c(Cl)cccc21	8699630	JMNUJABIUFDNFZ-SSDOTTSWSA-N	169.611	1.732	0	50	ADAA	in-vitro
COc1ccc2c(c1)C(=O)NCCC2	12649605	GPWGAOXFZLKGQY-UHFFFAOYSA-N	191.230	1.371	0	50	ADAA	in-vitro
Cc1cccc2c1CCNC2	19624585	QZGXYVCFHDTRMW-UHFFFAOYSA-N	147.221	1.641	0	50	ADAA	in-vitro
O[C@H]1CCc2ncccc21	25920511	NIRSJDGVNWIEOA-QMMMGPOBSA-N	135.166	1.061	0	50	ADAA	
C[C@H]1NCC[C@]1(O)c1ccccc1	33610593	KYSHNBSPVIORLR-MWLCHTKSSA-N	177.247	1.256	0	50	ADAA	
C[C@@H](O)CCc1ccncc1	39147481	CKTGPDVDHJWHDR-MRVPVSSYSA-N	151.209	1.395	0	50	ADAA	
Cc1cn2ccnc(Cl)c2n1	39632805	ZZPUXAQVYFAAMQ-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Nc1c(Cl)ccc2c1OCO2	40435216	YUTNKFUXNHFBGS-UHFFFAOYSA-N	171.583	1.651	0	50	ADAA	in-vitro
OCc1cccc(O)c1F	79057785	ZFMHUICCOQUFDS-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	
CSC(C)(C)CCO	196276069	AQSMJMVQKRNPHD-UHFFFAOYSA-N	134.244	1.510	0	50	ADAA	
COC(=O)[C@@H]1CC12CCC(N)CC2	213082675	RTPPOTPUSKTGNM-ZCUBBSJVSA-N	183.251	1.067	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@H]35	238856834	XGWUKTZSTPLHEO-YNCSKHHMSA-N	160.216	1.333	0	50	ADAA	in-vitro
CC1CCN([C@H]2CC[C@H](N)CC2)CC1	242687478	UHPKEUWJTYUINL-HAQNSBGRSA-N	196.338	1.988	0	50	ADAA	
CC(=O)Nc1ccn(C(C)C)n1	300788439	BHOGGKQOLWLLBJ-UHFFFAOYSA-N	167.212	1.422	0	50	ADAA	
CC(C)C[C@@H](N)C1(O)CC(C)(C)C1	958528403	QZRYDCFKVPIDAG-SECBINFHSA-N	185.311	1.911	0	50	ADAA	
Cc1ncn(CC2CC2)c1C=O	1857777612	WEOGPWRQSLKEGH-UHFFFAOYSA-N	164.208	1.414	0	50	ADAA	
CC(=O)NCc1ccccc1	61519	UZJLYRRDVFWSGA-UHFFFAOYSA-N	149.193	1.323	0	50	ADAA	
Cc1ccnc(N2C(=O)CCC2=O)c1	104021	VQXOORJPIMINNV-UHFFFAOYSA-N	190.202	1.043	0	50	ADAA	
O=C(O)c1ccc(S)cc1	396167	LMJXSOYPAOSIPZ-UHFFFAOYSA-N	154.190	1.674	0	50	ADAA	in-vitro
NNc1ncccc1Cl	1399821	XAYCTBDPZIKHCW-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
Cc1cccc(-n2cccc2C=O)n1	1527336	ROBHGXMQCULBOT-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
C[C@@H](Oc1ccccc1C=O)C(=O)O	2522310	UHVYCNOOAXDXHZ-SSDOTTSWSA-N	194.186	1.351	0	50	ADAA	in-vitro
Oc1ccnc(Br)c1	2559901	GGXSDQDNOMWAFV-UHFFFAOYSA-N	173.997	1.550	0	50	ADAA	in-vitro
Cc1ccc(C)c([C@H](N)C(=O)O)c1	2582456	AQGAYMKBJASMIE-VIFPVBQESA-N	179.219	1.388	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)CCN=C2	4030007	NSLJVQUDZCZJLK-UHFFFAOYSA-N	191.230	1.679	0	50	ADAA	biogenic,in-vitro
CCc1cnccn1	4262348	KVFIJIWMDBAGDP-UHFFFAOYSA-N	108.144	1.039	0	50	ADAA	endogenous,in-man
CN(C)[C@H]1CCc2ccccc2C1=O	4530685	GDDNPKYISZOYAA-NSHDSACASA-N	189.258	1.746	0	50	ADAA	
CCOC(=O)COc1cccnc1	6870082	XNRUOZBZALSKNK-UHFFFAOYSA-N	181.191	1.024	0	50	ADAA	in-vitro
Cc1nc2cc(CC(=O)O)ccc2[nH]1	11567755	KFTOKXRMVWZJHK-UHFFFAOYSA-N	190.202	1.498	0	50	ADAA	in-vitro
COCCOc1cccc(C(=O)O)c1	15014293	ZDBKQHIFUZABMJ-UHFFFAOYSA-N	196.202	1.410	0	50	ADAA	in-vitro
CCCNC1CC1	19092819	DAOWJXCNVJBLNI-UHFFFAOYSA-N	99.177	1.148	0	50	ADAA	in-vitro
Cc1ccc([C@@H]2CCCN2)cn1	22063525	WZVVISVPTUREQN-JTQLQIEISA-N	162.236	1.815	0	50	ADAA	in-vitro
Cc1ccccc1CC1CNC1	22159371	CFZCCIGTDBZXBS-UHFFFAOYSA-N	161.248	1.757	0	50	ADAA	
Cc1noc2cc(O)ccc12	40448383	IZKYNZFXZSIBLH-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	in-vitro
O=S1(=O)C[C@@]23C=C[C@@]2(CC=CC3)C1	45027881	WKDVQIRWPOFCOB-AOOOYVTPSA-N	196.271	1.307	0	50	ADAA	
S=C1NC2C=C[C@@H]3C1[C@@H]3C=C2	45069703	LCPJWAXSTMXSAZ-XSHWGTKXSA-N	163.245	1.274	0	50	ADAA	
Cn1ncc2c(Cl)c(N)cnc21	91691041	PLUIIJDTIZGZEK-UHFFFAOYSA-N	182.614	1.204	0	50	ADAA	in-vitro
CS(=O)(=O)c1c[nH]c2ccccc12	97053797	LURCQPDCRKARFF-UHFFFAOYSA-N	195.243	1.571	0	50	ADAA	in-vitro
CC1(C)CO[PH](=O)OC1	150364618	QHXZLTUNAVKFIT-UHFFFAOYSA-N	150.114	1.449	0	50	ADAA	
CCOC(=O)[C@@H](CO)CC(C)(C)C	238247928	XJDRYDWLAXOYMK-MRVPVSSYSA-N	188.267	1.594	0	50	ADAA	
C[C@]1(N)CCCC1(F)F	257826747	HKEHQKFSSKKGAX-YFKPBYRVSA-N	135.157	1.523	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C	701035991	WCDISIAOEUSLAW-VEVYYDQMSA-N	183.251	1.101	0	50	ADAA	
O=C1NC2(CC2)CC12CCC2	950757297	QKOAEGJEFXFIQV-UHFFFAOYSA-N	151.209	1.209	0	50	ADAA	
C=CC(=O)N(CCO)[C@H]1CCC[C@@H]1C	1875378997	KASUCAARTTVZIT-UWVGGRQHSA-N	197.278	1.182	0	50	ADAA	
Cc1cc(N)ccc1/C=C/C(=O)O	1726444	AEPKGTYUARTIMM-HWKANZROSA-N	177.203	1.675	0	50	ADAA	
CCSC	2031661	WXEHBUMAEPOYKP-UHFFFAOYSA-N	76.164	1.369	0	50	ADAA	endogenous,in-man
COC(=O)c1[nH]c2ccccc2c1O	2243036	GHRXPKBLHFSXTB-UHFFFAOYSA-N	191.186	1.660	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)c(F)c1F	2382363	ANVIYYKETYLSRV-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
Cc1cccc(C=O)c1O	2390003	IPPQNXSAJZOTJZ-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
COc1cc(/C=C/C(=O)O)ccc1F	2504933	NVEDFCULNXTLOA-HWKANZROSA-N	196.177	1.932	0	50	ADAA	
N[C@H](CCO)C1CCCCC1	2530268	INIIZXNMNKIITF-SECBINFHSA-N	157.257	1.276	0	50	ADAA	in-vitro
CC[C@H](N)C(=O)OC(C)(C)C	2560917	UZHNWSLHLJLEAZ-LURJTMIESA-N	159.229	1.065	0	50	ADAA	
Cc1cn(-c2ccccc2)nc1O	2769690	YLCVRUDEIAVXJJ-UHFFFAOYSA-N	174.203	1.886	0	50	ADAA	
C1CC[C@@H](C2CCC2)NC1	3734764	TTWXQGZANCNAFO-VIFPVBQESA-N	139.242	1.929	0	50	ADAA	in-vitro
COC(=O)C1(C(F)(F)F)CC1	12359083	PAWUSHZXEZPDBE-UHFFFAOYSA-N	168.114	1.502	0	50	ADAA	in-vitro
O=Cc1ncc(Cl)nc1Cl	20357665	MFMMFTVFMSLGAM-UHFFFAOYSA-N	176.990	1.596	0	50	ADAA	in-vitro
CNc1nc(Cl)nc2c1CCC2	21953244	QUHPTBBMGYVJPK-UHFFFAOYSA-N	183.642	1.660	0	50	ADAA	in-vitro
COc1cccc(O)c1F	32914670	HRZRWOBHACTFLF-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
N#[N+]c1ccc(C=O)cc1	34108646	WPNZCFMIGPCUJA-UHFFFAOYSA-N	133.130	1.984	0	50	ADAA	
CNC(=O)c1c(C)cccc1C	39063468	FAYHWCAUCMCVPJ-UHFFFAOYSA-N	163.220	1.663	0	50	ADAA	
C[C@H](O)c1cc(F)ccc1O	42684312	GVMSCKDTKBWDIF-YFKPBYRVSA-N	156.156	1.585	0	50	ADAA	
Cc1nn2c(C)c(C)c(N)nc2c1C	66054936	XNDWJFGIIHLWKL-UHFFFAOYSA-N	190.250	1.545	0	50	ADAA	in-vitro
Cn1c(C(=O)O)ccc1C(F)(F)F	82388549	BWPFELYNSHMVHN-UHFFFAOYSA-N	193.124	1.742	0	50	ADAA	in-vitro
CC(C)Oc1ccc(N)c(O)c1	95710721	JKTGCLJDOSSQHF-UHFFFAOYSA-N	167.208	1.762	0	50	ADAA	
Nc1nc2cc(C(=O)O)c(F)cc2o1	97757433	UTUBDHBSSHBQAV-UHFFFAOYSA-N	196.137	1.247	0	50	ADAA	
C[C@H]1CCCN([C@H]2CCCNC2)C1	112940615	CJWRVRINIMDENH-QWRGUYRKSA-N	182.311	1.470	0	50	ADAA	in-vitro
OCC1(Cc2ccccc2)COC1	116915344	ALMCKLJXRMOPIN-UHFFFAOYSA-N	178.231	1.238	0	50	ADAA	
CC1=C[C@H](C)[C@@]2(CO)COC[C@H]1[C@@H]2C	135925777	GWTGCUSOBOCMIY-NNYUYHANSA-N	196.290	1.844	0	50	ADAA	
C[C@H]1C[C@@]2(C)C[C@@H](C(=O)O2)[C@@H]1C(=O)O	169617496	BTIKJPRUQUGBSU-DHCFDGJBSA-N	198.218	1.049	0	50	ADAA	
O=Cc1ccc(S)c(F)c1	238585321	UPGPBLGMGYYFGT-UHFFFAOYSA-N	156.181	1.927	0	50	ADAA	
O=C(Nc1cn[nH]c1)c1cc(F)c[nH]1	334353534	YJDOHSDQDFVVDT-UHFFFAOYSA-N	194.169	1.129	0	50	ADAA	
O=C(N[C@H]1CC[C@@H](F)C1)c1cn[nH]c1	335348742	DRGOJVZEKTYHOF-SFYZADRCSA-N	197.213	1.030	0	50	ADAA	
CC1(C)CCC(C(O)O)CC1	575440649	BKYARZUZUNFSHI-UHFFFAOYSA-N	158.241	1.514	0	50	ADAA	
O=C(O)[C@@H]1CCC[C@H]1C1CCNCC1	1772715564	FJFNCDIWIXLVNH-VHSXEESVSA-N	197.278	1.487	0	50	ADAA	
O=C1C[C@@H](C(=O)O)c2ccccc21	133055	HXLJFMRZKCSTQD-MRVPVSSYSA-N	176.171	1.441	0	50	ADAA	in-vitro
COC(OC)c1ccccc1	389865	HEVMDQBCAHEHDY-UHFFFAOYSA-N	152.193	1.978	0	50	ADAA	endogenous,in-man
CC[C@H](NC)[C@H](O)c1ccccc1	1998660	ROPFLNLFWBUBCT-WDEREUQCSA-N	179.263	1.718	0	50	ADAA	in-vitro
COC(=O)c1cccnc1C	2510152	KLHWBYHFWALOIJ-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	biogenic,in-vitro
COC(=O)c1ncccc1C	2511443	CCQFKEITVOTHIW-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CCO)cc1	2535311	DLRHJVGOQVPPGF-SNVBAGLBSA-N	165.236	1.377	0	50	ADAA	in-vitro
COc1nccnc1Cl	2583965	PUMFABSDZOUISK-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
Cn1c(S)nnc1-c1ccncc1	2911276	ACDUEIIMRXEFHO-UHFFFAOYSA-N	192.247	1.166	0	50	ADAA	in-vitro
COC(=N)C(Cl)(Cl)Cl	3861085	OGBINJLTBZWRRB-UHFFFAOYSA-N	176.430	1.980	0	50	ADAA	in-vitro
COC(=O)c1ccnc(Cl)c1	3883973	KKOUHTMLFUAAGG-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
CC1(C)N[C@]2(C)CC[C@H]1CC2=O	3898992	FPQLZLVELVDEJD-OIBJUYFYSA-N	167.252	1.496	0	50	ADAA	
O=Cc1c(F)cncc1F	4208906	RLAOKDGTZKSUJB-UHFFFAOYSA-N	143.092	1.172	0	50	ADAA	in-vitro
CC1CCC(N2CCOCC2)CC1	4996397	QKPRCVOZWUXACH-UHFFFAOYSA-N	183.295	1.897	0	50	ADAA	
Nc1ccc2cccnc2n1	5394946	CRADWWWVIYEAFR-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
CC(C)c1nc(CN)cs1	8614792	QSQQYISWPMYXSF-UHFFFAOYSA-N	156.254	1.725	0	50	ADAA	in-vitro
Cc1nc(CN)sc1C	11631691	XWWBHCPDGYDNTH-UHFFFAOYSA-N	142.227	1.219	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1	14984381	NSENYWQRQUNUGD-HLTSFMKQSA-N	183.251	1.239	0	50	ADAA	in-vitro
c1cncc(C[C@@H]2CCCNC2)c1	15020872	RQPORSMWGTWDPN-NSHDSACASA-N	176.263	1.624	0	50	ADAA	in-vitro
C[C@@H]1CNCc2ccccc21	20971886	TWIPIAJYKZMIPL-MRVPVSSYSA-N	147.221	1.893	0	50	ADAA	in-vitro
CN(C)c1ncc(Cl)cn1	32192762	NAMGQSSLAIYNCN-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	
CC(=O)c1cccc(Cl)n1	35854895	KFBYRBFYHOJYTG-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
c1cnc2ccoc2c1	38888414	YRTCKZIKGWZNCU-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
COC(=O)c1cc(O)cc(F)c1	47202375	DIIVOKPOASIMNV-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
OCc1cccc2c1CCN2	71791120	KIAXWXLKHCRJMK-UHFFFAOYSA-N	149.193	1.147	0	50	ADAA	in-vitro
COc1ncc2sccc2n1	91692062	CXFQJYUKGOJMJI-UHFFFAOYSA-N	166.205	1.700	0	50	ADAA	
COC(=O)c1cccc2c1CC[C@@H]2N	95785799	KLNIPXIUYFAARZ-JTQLQIEISA-N	191.230	1.419	0	50	ADAA	
C[C@H]1CCNCCC1(F)F	110916019	KSDBKSTXUKTKSC-LURJTMIESA-N	149.184	1.641	0	50	ADAA	
C[S@@](=N)(=O)c1ccccc1F	118563996	UZVOTLOTIZBCCI-LLVKDONJSA-N	173.212	1.861	0	50	ADAA	in-vitro
CCOC(=O)c1cc(Cl)nn1C	149838236	ZFAHXMHVTQJRLR-UHFFFAOYSA-N	188.614	1.250	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	225243375	QUDLNWOBOZUBSO-LPEHRKFASA-N	181.279	1.947	0	50	ADAA	
C[C@H]([C@@H]1CCNC1)N1CCCCC1	238481347	WFUPRVZMJKEGBE-GHMZBOCLSA-N	182.311	1.470	0	50	ADAA	
Nc1cccc2c1[C@@H](N)CCC2	238590433	PASFGIBOYBGDQV-VIFPVBQESA-N	162.236	1.605	0	50	ADAA	
O=[S@]1C=Nc2ccccc21	257362184	BXQNSPXDWSNUKE-JTQLQIEISA-N	151.190	1.468	0	50	ADAA	
Cc1cnn(C(C)(C)C)c(=O)c1	536955473	WPDMUPNEAUSGIO-UHFFFAOYSA-N	166.224	1.307	0	50	ADAA	
C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)C[C@@H](C)O1	641941314	TVJLQNRFAUBPDP-ZYUZMQFOSA-N	197.278	1.278	0	50	ADAA	
O=C1CCOCCC1(F)F	1535421259	RCLKUFNUCDUHGJ-UHFFFAOYSA-N	150.124	1.001	0	50	ADAA	
CC(=O)NC1CC(C)(C)NC(C)(C)C1	154561	HVXYQAREJSKQNE-UHFFFAOYSA-N	198.310	1.432	0	50	ADAA	in-vitro
CCCN(CCC)[C@@H](C)C(=O)O	402853	GZRZQYMPUHUFSQ-QMMMGPOBSA-N	173.256	1.582	0	50	ADAA	in-vitro
O[C@H]1c2ccccc2N=C2CCCN21	488403	RDWJAMWCGSWTQS-NSHDSACASA-N	188.230	1.817	0	50	ADAA	biogenic
COc1ccc2c(c1)CC(=O)N2	1436083	DFGZEOUBIHLXFD-UHFFFAOYSA-N	163.176	1.190	0	50	ADAA	in-vitro
Cn1cc(CN)c2ccccc21	1697246	NOFZMDGMQKRLIV-UHFFFAOYSA-N	160.220	1.637	0	50	ADAA	in-vitro
COc1cc(O)cc(OC)c1C=O	2379824	HZWPJAZIRZFCGX-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	in-vitro
Cc1ccc(C(N)=O)cc1C	4284692	INGCXEIJXKQPJH-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
Nc1ccc2c(c1)CCC(=O)N2	4342847	NFWVCYWFUIFIKU-UHFFFAOYSA-N	162.192	1.154	0	50	ADAA	in-vitro
S=c1[nH]cnc2nc[nH]c12	4658290	GLVAUDGFNGKCSF-UHFFFAOYSA-N	152.182	1.015	0	50	ADAA	biogenic,fda
CNC(=O)NCCc1ccc(F)cc1	9875424	CLVKPXASZSMKML-UHFFFAOYSA-N	196.225	1.297	0	50	ADAA	
CCc1c(C)noc1N	15635595	JBQKXIAKMNHYEI-UHFFFAOYSA-N	126.159	1.128	0	50	ADAA	in-vitro
Cc1nc2c(C)cccn2c1C(=O)O	19201708	CAFXSRDUIAZBHO-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	in-vitro
CN(C)C(=O)CCc1ccccc1N	20221044	HBZJIUIHRQJUBS-UHFFFAOYSA-N	192.262	1.290	0	50	ADAA	in-vitro
O=Cc1nc(C(F)(F)F)cs1	20438837	KESSGSGWVZVSBE-UHFFFAOYSA-N	181.138	1.974	0	50	ADAA	in-vitro
c1csc(C2OCCO2)n1	34497280	OIRJZETZODTGOD-UHFFFAOYSA-N	157.194	1.189	0	50	ADAA	in-vitro
COC(=O)N1[C@H]2CC=CC[C@H]21	39087755	XIKKUZSZNLGOSW-AVSFMBPQSA-N	153.181	1.156	0	50	ADAA	
Cc1cc(C)c(C(=O)CN)cc1C	64269976	BUZKAQKDWYTOGO-UHFFFAOYSA-N	177.247	1.753	0	50	ADAA	in-vitro
COC(=O)c1c(N)ccnc1Cl	95629969	UXYRAHPWYMGADU-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
NC[C@@H]1CC[C@@H](F)C1	95829044	ZBFGGIJQWMXVBW-PHDIDXHHSA-N	117.167	1.083	0	50	ADAA	in-vitro
NC1[C@H]2CN(Cc3ccccc3)C[C@H]12	100004847	AWZOKHOIEDMSLL-QWRGUYRKSA-N	188.274	1.076	0	50	ADAA	in-vitro
FC[C@H]1CCNCC1(F)F	110915965	FJYIOHNOEAVWOW-RXMQYKEDSA-N	153.147	1.201	0	50	ADAA	
[O-][n+]1cccc(C(F)(F)F)c1Cl	146661076	CBLBIGVHQINGIW-UHFFFAOYSA-N	197.543	1.992	0	50	ADAA	
COc1ccc([C@@H](N)C2CC2)nc1	255189085	NOUSTBMLHXRSFO-JTQLQIEISA-N	178.235	1.500	0	50	ADAA	
COc1cc(F)c(F)c(F)c1C=O	257884672	WBFUNWUIACVBSM-UHFFFAOYSA-N	190.120	1.925	0	50	ADAA	
Cc1ncc(CNC2CC2)o1	258365815	ZNSAIYJUVJRMCR-UHFFFAOYSA-N	152.197	1.235	0	50	ADAA	
C=CC(=O)N1CCS[C@@H](C(C)C)C1	307083771	KUSFFHIUAPCHEA-SECBINFHSA-N	199.319	1.772	0	50	ADAA	
C[C@H](F)CCNC(=O)N1CCCC1	334498447	MEMJPHGGZZATOM-QMMMGPOBSA-N	188.246	1.540	0	50	ADAA	
Cc1ccc(N[C@H]2CO[C@@H](C)C2)cn1	401911625	LRKWBVIVKVXYNO-GXSJLCMTSA-N	192.262	1.979	0	50	ADAA	
CC(=O)N[C@](C)(CC(=O)O)C(C)C	648341590	WLGZPWLKVMHOGR-SECBINFHSA-N	187.239	1.012	0	50	ADAA	
N[C@H]1CC[C@]2(C1)CC2(F)F	1772715748	IETTUUGZJRUQRN-WDSKDSINSA-N	147.168	1.523	0	50	ADAA	
c1cncc([C@@]23CCNC[C@@H]2C3)c1	1857781693	UESQVLMSRRRBQA-QWRGUYRKSA-N	174.247	1.333	0	50	ADAA	
CN1Cc2c([nH]c3ccccc23)C1=O	40301	XNYUARZQZQVVHS-UHFFFAOYSA-N	186.214	1.754	0	50	ADAA	
c1cnc2c(n1)CCCC2	156991	XCZPDOCRSYZOBI-UHFFFAOYSA-N	134.182	1.355	0	50	ADAA	endogenous,in-man
O=C(O)c1cnc2ccccc2c1	265642	DJXNJVFEFSWHLY-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(O)c(OC)c1	394800	MWAYRGBWOVHDDZ-UHFFFAOYSA-N	196.202	1.578	0	50	ADAA	biogenic,in-vitro
COC(=O)Cc1ccc(O)cc1	395674	XGDZEDRBLVIUMX-UHFFFAOYSA-N	166.176	1.108	0	50	ADAA	biogenic,in-vitro
CCC[C@@H](O)[C@H](CC)CO	404396	RWLALWYNXFYRGW-HTQZYQBOSA-N	146.230	1.166	0	50	ADAA	in-man
CCc1nc2ccccc2c(=O)o1	518736	FSLNYVWFIGYFSY-UHFFFAOYSA-N	175.187	1.750	0	50	ADAA	
N=C(N)c1c(F)cccc1Cl	1438988	VPIREPLEOBSDJR-UHFFFAOYSA-N	172.590	1.763	0	50	ADAA	in-vitro
COCCc1ccccc1	1574322	CQLYXIUHVFRXLT-UHFFFAOYSA-N	136.194	1.876	0	50	ADAA	endogenous,in-man
Cc1c(Cl)nc(N)nc1Cl	1690073	ISVBZKXYQWWVPC-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1O[C@]1(C)CC	1718705	JOZYMCPJDYLLDD-HTRCEHHLSA-N	158.197	1.117	0	50	ADAA	
COC(=O)[C@@]1(C)CC1(Cl)Cl	1995307	JGCAZFUFORGMFB-RXMQYKEDSA-N	183.034	1.743	0	50	ADAA	
Cc1ccc(OCCN)cc1C	2390387	ABZJNEBQBOTWLB-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	in-vitro
NC[C@@H]1CCN(c2ccc(F)cc2)C1	11891579	GFKMUGMDHUMQAM-VIFPVBQESA-N	194.253	1.611	0	50	ADAA	in-vitro
c1cncc(OCC2CCNCC2)c1	14631502	PWFFKDBLNXCYLO-UHFFFAOYSA-N	192.262	1.460	0	50	ADAA	in-vitro
CC(C)C[C@H](O)C(=O)OC(C)C	14806926	VQIAGTIGPQKFBY-QMMMGPOBSA-N	174.240	1.345	0	50	ADAA	in-vitro
CC(=O)Oc1c(C)cc(CO)cc1C	19094223	PCGGJNYPXBKTJS-UHFFFAOYSA-N	194.230	1.721	0	50	ADAA	in-vitro
Nc1ccc(O)c(Cl)c1F	19615464	FEIRBFCWDDTCEQ-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	in-vitro
CC(=O)c1nc(C)cs1	25723359	QPUIPSFYQGKAFL-UHFFFAOYSA-N	141.195	1.654	0	50	ADAA	
FC(F)(F)c1ncc2cnccn12	26894599	KXHWOUDLBWTSJR-UHFFFAOYSA-N	187.124	1.748	0	50	ADAA	in-vitro
Nc1cc(F)cc(Cl)c1N	34537975	WLJOWNQBIYEBIP-UHFFFAOYSA-N	160.579	1.644	0	50	ADAA	in-vitro
C[C@@H]([C@@H](C)O)N1CCCCC1	40457244	ZLGJKFMVCXTIPS-DTWKUNHWSA-N	157.257	1.242	0	50	ADAA	in-vitro
COC(=O)c1c2ccccc2nn1C	71973288	HNLOSGZWYFSRAU-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
Cc1cc(O)n(-c2ccccc2)n1	100026603	PLVBQEFRONZLHO-UHFFFAOYSA-N	174.203	1.886	0	50	ADAA	
CC1(C)C(=O)[C@@]2(C(=O)O)CC[C@H]1C2	100319409	ORQVWMMEHAPYJK-QUBYGPBYSA-N	182.219	1.466	0	50	ADAA	biogenic
CC1(C)C[C@H]2C(=O)C[C@H]1C[C@@H]2O	101083325	GYVHUAXIJRHJAP-PRJMDXOYSA-N	168.236	1.373	0	50	ADAA	
CC(=O)O[C@H](C)[C]1[CH][CH][CH][CH]1	103639880	ZQFQRLBLSICHOZ-SSDOTTSWSA-N	151.185	1.343	0	50	ADAA	
c1cc([C@H]2CCCCN2)on1	107218826	RFUPYFLCTYOWQZ-SSDOTTSWSA-N	152.197	1.489	0	50	ADAA	in-vitro
N=S1(=O)CCCCC1	117677090	UIBWDNFGDBQBDK-UHFFFAOYSA-N	133.216	1.217	0	50	ADAA	
C[Si](C)(C)[C@@H]1C[C@@H]1CO	169829404	FKCOVGABXBBJBY-RNFRBKRXSA-N	144.290	1.707	0	50	ADAA	
Cc1cc(N)cc(F)n1	220983626	PAGKNUKVUUSYPM-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@H]2[C@H]4[C@H]31	257359000	XVIGPRPSLDZYPU-JGSDJPNDSA-N	192.258	1.840	0	50	ADAA	
CC(=O)[C@H]1COc2cc(F)ccc2C1	675063248	AIFKCKCSEGQVDM-SECBINFHSA-N	194.205	1.966	0	50	ADAA	
O=C(O)[C@H]1CCC[C@@H]1C1CCNCC1	1772715565	FJFNCDIWIXLVNH-ZJUUUORDSA-N	197.278	1.487	0	50	ADAA	
NC1CC(=C2CC2)C1	1857778228	PSWFKHVOIXYPJX-UHFFFAOYSA-N	109.172	1.198	0	50	ADAA	
c1cncc([C@H]2CCCN2)c1	5898	MYKUKUCHPMASKF-SECBINFHSA-N	148.209	1.506	0	50	ADAA	biogenic,world
NCc1nc2ccccc2[nH]1	119677	UCOSRTUSVXHIMK-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CCOC(=O)CCCCCO	1613257	HYXRUZUPCFVWAH-UHFFFAOYSA-N	160.213	1.102	0	50	ADAA	in-vitro
COc1ccc(F)c(C(=O)O)c1F	2527824	YYZBRPSJLASNKL-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
Cc1cc(O)c(C=O)c(O)c1	2529209	JASONGFGOLHLGB-UHFFFAOYSA-N	152.149	1.219	0	50	ADAA	biogenic,in-vitro
O=C(O)CCC(F)=C(F)F	2530955	YWHZHTHRRXAUFQ-UHFFFAOYSA-N	154.087	1.929	0	50	ADAA	in-vitro
C[C@@H](Cc1ccccc1)N(C)C=O	6021034	GLSMSUZWTDVJMA-JTQLQIEISA-N	177.247	1.706	0	50	ADAA	in-vitro
COCCNCCc1ccccc1	10475329	MNWXPJSEFTZSDU-UHFFFAOYSA-N	179.263	1.465	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)CCO)c1	12650640	QBUYRBXUFMJAEP-JTQLQIEISA-N	165.236	1.377	0	50	ADAA	in-vitro
CNCc1nc2ccc(F)cc2[nH]1	19088565	FZASFRJAUREQIL-UHFFFAOYSA-N	179.198	1.421	0	50	ADAA	in-vitro
CCc1noc(-c2ccccc2N)n1	19093173	URCSOIPMLRVRLU-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	in-vitro
Cc1ccc2c(n1)NCCC2	36047163	HBWCJMBLUCNJIS-UHFFFAOYSA-N	148.209	1.748	0	50	ADAA	in-vitro
O=C1C=Cc2ccccc2C=CN1	45027759	IMVJCCKKZYIUAG-UHFFFAOYSA-N	171.199	1.800	0	50	ADAA	
O[C@@H]1CC[C@@H]2CCC[C@@H]21	71786720	AOONMBCPMGBOBG-BIIVOSGPSA-N	126.199	1.557	0	50	ADAA	
O=C(O)c1ccnc2cnccc12	85386278	FAPBYCKNGPDLPP-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	
CC[C@@H]1CCC(=O)[C@H](C(=O)OC)C1	86657920	ALFBHYHEMIFTHR-HTQZYQBOSA-N	184.235	1.555	0	50	ADAA	
N[C@H]1CCCN(c2ccccn2)C1	95147650	PTJPUGUXHUHAKT-VIFPVBQESA-N	177.251	1.009	0	50	ADAA	in-vitro
NC[C@H]1C[C@H]2C=C[C@H]1C2	100433823	XLBALIGLOMYEKN-BIIVOSGPSA-N	123.199	1.157	0	50	ADAA	in-vitro
CC1(C)[C@H]2CC[C@@](C(=O)O)(C2)[C@H]1O	100766128	DSOMZNUWRKIACY-MHYGZLNHSA-N	184.235	1.258	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@@H]1CCN[C@@H](C(F)(F)F)C1	107464100	XSPFXDQSRCIVGC-RFZPGFLSSA-N	197.156	1.002	0	50	ADAA	
CCOC(=O)[C@H](C)C1CCNCC1	118447321	KBQUFOYZOQRUEW-MRVPVSSYSA-N	185.267	1.185	0	50	ADAA	
CC1CC(NCc2ncc[nH]2)C1	128866356	HMBPQINWRPCOIW-UHFFFAOYSA-N	165.240	1.298	0	50	ADAA	
CS(=O)(=O)c1ccnc(Cl)c1	146972424	USPURJZIFMFHCR-UHFFFAOYSA-N	191.639	1.139	0	50	ADAA	
Cc1c(F)cc(C(=O)O)c(F)c1N	213273764	DUMTXOHIPLOTQG-UHFFFAOYSA-N	187.145	1.554	0	50	ADAA	
COc1cc(C)c2c(n1)CCCN2	225520572	PGBRHZCIVUOTRT-UHFFFAOYSA-N	178.235	1.757	0	50	ADAA	
C[C@H]1C(=O)C[C@H]2CCC[C@@]1(O)C2	238434586	JKIAZMURJIJMPA-QXFUBDJGSA-N	168.236	1.517	0	50	ADAA	
N[C@H]1C[C@@H]2CC[C@@H]2C1	251411640	RCJIJEPMHWIWEU-KVSKUHBBSA-N	111.188	1.134	0	50	ADAA	
O[C@@H]1[C@H]2[C@H]3S[C@H]4[C@@H]5[C@@H]3CC[C@@H]2[C@@H]5[C@@H]41	253615556	ORZSJMZKEBDIFS-STINGMPLSA-N	194.299	1.363	0	50	ADAA	
CCCCn1ncc(N(C)C)cc1=O	408525345	XPYXODAPLUTWOG-UHFFFAOYSA-N	195.266	1.109	0	50	ADAA	
CCN(CC)C(=O)[C@H]1CC[C@H](O)CC1	575442773	ZLWGAEHPNXCESM-MGCOHNPYSA-N	199.294	1.406	0	50	ADAA	
CO[C@]1(C(F)(F)F)C[C@@H](N)C1	1775956035	JKHFLFWMZFEARR-URHBZAFASA-N	169.146	1.055	0	50	ADAA	
O=C(O)CCc1ccc2c(c1)OCO2	31306	UIYJGLLTSVRSBM-UHFFFAOYSA-N	194.186	1.433	0	50	ADAA	in-vitro
CC[C@@H](Oc1ccccc1)C(=O)O	119448	TVSPPYGAFOVROT-SECBINFHSA-N	180.203	1.929	0	50	ADAA	in-vitro
CC(C)(C)NC(=O)C1CC1	392985	IGGMKEYOISAENY-UHFFFAOYSA-N	141.214	1.311	0	50	ADAA	
O=C(NO)Nc1ccccc1Cl	396715	IUNAWIMBZCNUJT-UHFFFAOYSA-N	186.598	1.851	0	50	ADAA	
O[C@@H]1CCCC[C@@]1(O)c1ccccc1	403253	QHNHEYDAIICUDL-VXGBXAGGSA-N	192.258	1.809	0	50	ADAA	
Cc1oc2cc[nH]c(=O)c2c1C	2531964	WYJVXOSPQJITJP-UHFFFAOYSA-N	163.176	1.738	0	50	ADAA	
C/C=C(\C)[C@@H](O)CC(=O)OCC	3124976	QELGBWNTBSXPOI-IPWDFOCMSA-N	172.224	1.267	0	50	ADAA	
CCNC(=S)Nc1ccccc1	5314970	OROCFDLTBPBLFS-UHFFFAOYSA-N	180.276	1.993	0	50	ADAA	
C[C@@]12CC[C@@H](CC1=O)[C@]2(C)C(=O)O	8575876	LGEPPIZTYFKCQZ-WQGWLQIFSA-N	182.219	1.466	0	50	ADAA	
CNCCCNC(=O)OC(C)(C)C	11593858	YIMSPDZAVBIXRT-UHFFFAOYSA-N	188.271	1.121	0	50	ADAA	in-vitro
COc1ccc([C@H]2COCCN2)cc1	11803327	BMCOYPKKBOYPHE-LLVKDONJSA-N	193.246	1.356	0	50	ADAA	in-vitro
C[C@]1(c2ccc(F)cc2)CNCCO1	11803663	IHMLZEWIFPIGKG-LLVKDONJSA-N	195.237	1.661	0	50	ADAA	
Cc1cccc(-c2cc(N)n(C)n2)c1	11851207	XVOOZJIULYUGJX-UHFFFAOYSA-N	187.246	1.978	0	50	ADAA	in-vitro
O=NN(O)c1ccccc1	12358639	DAHPIMYBWVSMKQ-UHFFFAOYSA-N	138.126	1.564	0	50	ADAA	in-vitro
O=Cc1csc(Cl)n1	15444549	JGIIXKZUXXDKOO-UHFFFAOYSA-N	147.586	1.609	0	50	ADAA	in-vitro
COc1cccc(-c2cnc(N)[nH]2)c1	19091532	STJWZSDDFZMYNC-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	in-vitro
N#CNC(=N)Nc1ccccc1	19300262	DJYSROZOHXIMPW-UHFFFAOYSA-N	160.180	1.104	0	50	ADAA	
CN(C)CCN(C)C[C@H]1CC=CCC1	19634986	GACWGUYXVNKKDR-LBPRGKRZSA-N	196.338	1.836	0	50	ADAA	
CCOC(=O)C(F)(F)CC	31176451	XXHJMUMSGJEBTL-UHFFFAOYSA-N	152.140	1.595	0	50	ADAA	
Cc1ccc(C)nn1	32164848	BGVTUIRPHLSMJU-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	
C[C@H]1CC(=O)c2ccccc2[S@]1=O	32191502	UBTQFXYAEHTTCH-WPPNPWJKSA-N	194.255	1.769	0	50	ADAA	
CC(=O)O[C@H]1CCCCCOC1	34494052	OOJNININKVMPIE-VIFPVBQESA-N	172.224	1.509	0	50	ADAA	
O=Cc1cnc(C2CC2)s1	39134533	ORNIFVGIJQCIMW-UHFFFAOYSA-N	153.206	1.833	0	50	ADAA	in-vitro
CC(C(=O)O)(C(=O)O)[C@H]1C=CCCC1	45067728	LIPNOMMJAXAPMC-ZETCQYMHSA-N	198.218	1.518	0	50	ADAA	
COC(=O)c1cc(CN)ccc1Cl	72232818	ABZGTKWVBFNTTQ-UHFFFAOYSA-N	199.637	1.585	0	50	ADAA	in-vitro
COc1ccc(COCCO)cc1	72266144	PHXZOQVBYCJBHO-UHFFFAOYSA-N	182.219	1.204	0	50	ADAA	in-vitro
Cc1cncnc1[C@H]1CCCCN1	72343715	JPDFTJFAKRXUFR-SECBINFHSA-N	177.251	1.600	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2C=C[C@H]1C21CC1	86003139	GUQRBBFSKQZSRM-BIIVOSGPSA-N	164.204	1.673	0	50	ADAA	
O=Cc1ncc(Cl)cc1F	91692943	GWQJFCXJMHRJMN-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
COc1c(C=O)ccnc1Cl	116457136	BNPDDEMMXMTZNM-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	
O=C(O)[C@H](C1CC1)[C@@H]1CCCO1	213829588	RHXDYUCYQPARCE-JGVFFNPUSA-N	170.208	1.276	0	50	ADAA	
C[C@@]12CC[C@@](C)(O1)[C@@H](C(=O)O)C2	238447313	IFAMNOAMEJFCDB-BWVDBABLSA-N	170.208	1.419	0	50	ADAA	
O=C(O)c1cnoc1C1CCC1	258453453	GIWOUAPBYZJDHV-UHFFFAOYSA-N	167.164	1.640	0	50	ADAA	
C[C@@H]1CC2CC(C(=O)O)(C2)O1	1875389521	RCMIJIBGDAGZNA-SDUJUNFKSA-N	156.181	1.029	0	50	ADAA	
C1COC(NC(C2CC2)C2CC2)=N1	9708	CQXADFVORZEARL-UHFFFAOYSA-N	180.251	1.151	0	50	ADAA	biogenic,world
O=C1C[C@H](C(=O)O)c2ccccc21	133053	HXLJFMRZKCSTQD-QMMMGPOBSA-N	176.171	1.441	0	50	ADAA	in-vitro
C[C@@H](O)CNCc1ccccc1F	268958	RDXJXBHOADGGBR-MRVPVSSYSA-N	183.226	1.296	0	50	ADAA	
Nc1cccc2ocnc12	1395473	DXNCTLORAFZVGQ-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	in-vitro
O=c1[nH]c2cc(Cl)ccc2c(=O)o1	1569171	QRUPDIJQZCABTC-UHFFFAOYSA-N	197.577	1.135	0	50	ADAA	in-vitro
O=C(O)C(Cl)=C(Cl)Cl	1641050	WMUBNWIGNSIRDH-UHFFFAOYSA-N	175.398	1.957	0	50	ADAA	
CC(C)[C@@H](C)C(=O)O	2019248	XFOASZQZPWEJAA-RXMQYKEDSA-N	116.160	1.363	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)Cc1ccccc1F	2385923	CTZJKXPNBFSWAK-QMMMGPOBSA-N	197.209	1.170	0	50	ADAA	
NCCOc1ccccc1F	2643984	LXOQYJMQPRGSTL-UHFFFAOYSA-N	155.172	1.163	0	50	ADAA	in-vitro
CNC(=O)c1ccccc1F	3310280	NAGFMACWWJYORB-UHFFFAOYSA-N	153.156	1.185	0	50	ADAA	
C[C@H](N)c1cccs1	3705356	LYJBVRVJQXVVPI-YFKPBYRVSA-N	127.212	1.768	0	50	ADAA	in-vitro
CN(C)CCC(=O)c1cccs1	4087108	JNMZUWJMJSKMON-UHFFFAOYSA-N	183.276	1.883	0	50	ADAA	in-vitro
CCOC(=O)c1nc(C)oc1C	4200654	UIJNXKDPFUQGEF-UHFFFAOYSA-N	169.180	1.468	0	50	ADAA	in-vitro
CC1=CC[C@@H](C(=O)O)[C@@H](C(=O)O)C1	4728955	YZPUIHVHPSUCHD-RQJHMYQMSA-N	184.191	1.128	0	50	ADAA	in-vitro
CC(=N)CC(C)=O	6159143	QISKERKMOGSCJB-UHFFFAOYSA-N	99.133	1.005	0	50	ADAA	in-vitro
COCC(=O)Nc1ccc(N)cc1C	8703475	YXWPCADWCCAKMF-UHFFFAOYSA-N	194.234	1.162	0	50	ADAA	in-vitro
CCOc1ccc(N)c(C)c1	14630778	GQMOFUZZCSQSNP-UHFFFAOYSA-N	151.209	1.976	0	50	ADAA	in-vitro
N[C@@H]1CCN(Cc2ccccc2)C1	19230172	HBVNLKQGRZPGRP-LLVKDONJSA-N	176.263	1.220	0	50	ADAA	in-vitro
Nc1cccc(Cl)c1CO	21987708	YKQICINWSAISBB-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	
C[C@@H]1NC(C)(C)[C@H](C)NC1(C)C	22239183	YQEWJOZJNGZCIT-YUMQZZPRSA-N	170.300	1.513	0	50	ADAA	
O=C1CC(=O)CC2CC(C1)C2	34060466	PADGCVGDQHDXEP-UHFFFAOYSA-N	152.193	1.335	0	50	ADAA	
CCC(O)(CC)COC	34077739	LFEAIYZVEWBDOJ-UHFFFAOYSA-N	132.203	1.184	0	50	ADAA	
CCCOc1cccnc1N	34344604	UHHKGFKPYDOLNG-UHFFFAOYSA-N	152.197	1.453	0	50	ADAA	in-vitro
COC(=O)[C@H](C)C[C@H]1CC[C@H](C)C1=O	44143803	QTUCPEGKNZGRAP-DJLDLDEBSA-N	198.262	1.801	0	50	ADAA	
Cc1cccn2ncc(C(=O)O)c12	44185235	FINDGXZZNHWULW-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
NCc1cccc(-c2c[nH]cn2)c1	82868042	RVBVEEGNEOEISK-UHFFFAOYSA-N	173.219	1.535	0	50	ADAA	in-vitro
C1CCN([C@@H]2CCCNC2)CC1	87876315	RWAWMKWJDOUNKY-SNVBAGLBSA-N	168.284	1.224	0	50	ADAA	in-vitro
N[C@@H]1CCC[C@@H](F)C1	88611436	ZPZKJQKFLQCCMD-PHDIDXHHSA-N	117.167	1.226	0	50	ADAA	
OCCCC[C@@H]1CCCCN1	95635413	LYNLSABRWGOHRC-VIFPVBQESA-N	157.257	1.291	0	50	ADAA	in-vitro
Cc1cccc(F)c1C(N)=O	95831106	OUXVHAKOKPMVCJ-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	in-vitro
Cc1onc(C2CC2)c1C=O	146587757	QQUPFUVMPFVZCE-UHFFFAOYSA-N	151.165	1.673	0	50	ADAA	
C[C@H]1CC[C@@](N)(CO)c2ccccc21	167497836	JURCSVPNGRJHOL-JOYOIKCWSA-N	191.274	1.730	0	50	ADAA	
NCCc1cccc(-c2ncco2)c1	213344265	SKMZHCDUEGOPKL-UHFFFAOYSA-N	188.230	1.843	0	50	ADAA	
OCc1cnoc1C1CC1	259209026	LCOMDULDHCJZCN-UHFFFAOYSA-N	139.154	1.044	0	50	ADAA	
CC(C)[C@@](O)(C(=O)O)C(F)(F)F	259738991	NGFONSQDXLSELQ-RXMQYKEDSA-N	186.129	1.020	0	50	ADAA	
O=C(O)CC12CC(F)(C1)C2	575441004	ILSROMXOKVNCAB-UHFFFAOYSA-N	144.145	1.353	0	50	ADAA	
C[C@H](Cc1ccccn1)NCCF	703275654	VPAJHLXQBCADCW-SECBINFHSA-N	182.242	1.572	0	50	ADAA	
O=Cc1cc(C(F)F)no1	1775954874	RFGVWGHFFBMBGN-UHFFFAOYSA-N	147.080	1.425	0	50	ADAA	
CS[C@@H]1CNC2(CCOCC2)C1	1857783966	WGEDPQBYNGMEAV-QMMMGPOBSA-N	187.308	1.261	0	50	ADAA	
O=C(c1ccccc1)N1CCOCC1	110505	FLCWYEUDIOQXEB-UHFFFAOYSA-N	191.230	1.159	0	50	ADAA	in-vitro
CCC(CC)[C@H](N)CC(=O)O	170362	HOPWNSZDCHOHRY-SSDOTTSWSA-N	159.229	1.225	0	50	ADAA	in-vitro
O=c1cc2ccccc2c[nH]1	389786	GYPOFOQUZZUVQL-UHFFFAOYSA-N	145.161	1.528	0	50	ADAA	in-vitro
C[C@H](O)c1nc2cc(N)ccc2n1C	804272	PTLXUUYCWGCBOB-LURJTMIESA-N	191.234	1.209	0	50	ADAA	
COc1ccc(OC)c(C=O)c1N	1402272	QKEMEAAMUKZVAR-UHFFFAOYSA-N	181.191	1.099	0	50	ADAA	in-vitro
O=Cc1cccn1Cc1ccncc1	1527330	IYAUMZCFVDYRKH-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	
CC[C@@H](O)C(F)(F)C(F)(F)F	1666907	FWPGXSVOFOMNJC-GSVOUGTGSA-N	178.100	1.955	0	50	ADAA	in-vitro
c1nc2c([nH]1)CCCC2	1734290	KAWYASGZISVRAL-UHFFFAOYSA-N	122.171	1.289	0	50	ADAA	in-vitro
O=C(O)c1noc2c1CCCCC2	2537693	IOXIIOUTRNRNQM-UHFFFAOYSA-N	181.191	1.642	0	50	ADAA	in-vitro
COc1ccc(-c2c[nH]nc2N)cc1	3883352	KMQAYHNPVNGXMQ-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	
C[C@H]1CC=CC[C@H]1CO	4528601	FNCRYRFSEYFWQZ-YUMQZZPRSA-N	126.199	1.581	0	50	ADAA	
CCC1(CC)C[C@@H]1C(=O)O	4921468	VVIHKNHVJCKLQQ-ZCFIWIBFSA-N	142.198	1.897	0	50	ADAA	in-vitro
Cc1cc(=O)n2c(C)csc2n1	6823451	WJJUAPAXBJUXAU-UHFFFAOYSA-N	180.232	1.373	0	50	ADAA	
CC(C)CN1CCC[C@@H]1C(=O)O	8699062	FVHTZNQHKOBGHA-MRVPVSSYSA-N	171.240	1.191	0	50	ADAA	
COCCOc1ccccc1C(=O)O	12403760	LRIXKEQGKQFQAO-UHFFFAOYSA-N	196.202	1.410	0	50	ADAA	in-vitro
C[C@H]1CCCCN1[C@H](C)CO	15635674	UCTLHKSQISSPFT-DTWKUNHWSA-N	157.257	1.242	0	50	ADAA	in-vitro
Cc1ncc(F)c(Cl)n1	26466426	QSFGQHQXDKLATK-UHFFFAOYSA-N	146.552	1.578	0	50	ADAA	in-vitro
CCN(CC)C1CCC(=O)CC1	34120906	LIWZZXVRVDSDBT-UHFFFAOYSA-N	169.268	1.840	0	50	ADAA	
C[C@H](N)C(=O)OCc1ccccc1	34936499	YGYLYUIRSJSFJS-QMMMGPOBSA-N	179.219	1.077	0	50	ADAA	in-vitro
COC(=O)c1c(F)ccc(F)c1N	37475418	SWVGSVMHUSBITN-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CCOC(=O)[C@@]1(C(C)C)CCCC1=O	38271565	VOGVBDCJXCWZPP-LLVKDONJSA-N	198.262	1.945	0	50	ADAA	
Cc1cccc2ncc(C=O)n12	38973092	DUMDWTOBALQSBO-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
Nc1cnc(C(F)(F)F)cn1	39614283	ILDRNIDSVAZBMZ-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
NC(=O)c1ccc(Cl)c(F)c1	39712895	HRPBCNQKPJKETN-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	
C[C@@H]1NCc2ccccc2NC1=O	53014294	SBBGNRXYCGCZGA-ZETCQYMHSA-N	176.219	1.117	0	50	ADAA	
Cc1ccc2c(n1)NCCO2	66354565	FFTDFJXFRVXAGD-UHFFFAOYSA-N	150.181	1.194	0	50	ADAA	in-vitro
Nc1cnn(C2CCC2)c1	72193418	XOZOOJZSEDWGND-UHFFFAOYSA-N	137.186	1.190	0	50	ADAA	in-vitro
COc1ccc2c(n1)NCCC2=O	82046887	WCMJRFNURGOUQZ-UHFFFAOYSA-N	178.191	1.089	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1ccc2[nH]ccc2c1	82390544	XJJJDZBNTOYJAE-SECBINFHSA-N	190.202	1.252	0	50	ADAA	in-vitro
O=C1C[C@H]2CC[C@H]1C2	100017563	KPMKEVXVVHNIEY-WDSKDSINSA-N	110.156	1.376	0	50	ADAA	
Cc1cc2nsnc2cc1[N+](=O)[O-]	138301510	JYFRADGAHMOOOH-UHFFFAOYSA-N	195.203	1.908	0	50	ADAA	
O[C@H]1CC[C@@H]2CC[C@@H](O)C[C@@H]2C1	247787993	ALMLVUGGLRJZPE-FIRGSJFUSA-N	170.252	1.308	0	50	ADAA	in-vitro
COCC1(CN)CCC(F)(F)CC1	255189424	PUPAROJBOSYCNJ-UHFFFAOYSA-N	193.237	1.787	0	50	ADAA	
O=[N+]([O-])/C=C/CO[C@@H]1CCCCO1	261494303	UPBWTXBIWRFLCB-RYEJSQLPSA-N	187.195	1.320	0	50	ADAA	
CCOC(=O)[C@]1(C)CC[C@H](O)CC1	306540155	RKAZOQNUZMINIU-WAAGHKOSSA-N	186.251	1.491	0	50	ADAA	
Cc1cc(N2CCC[C@@H]2CF)ncn1	335318696	SBQXWZGEBMTFAM-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
CN(C)C1(CNC(=O)C(C)(C)C)CC1	397840988	QMEBYUWZVHTDOE-UHFFFAOYSA-N	198.310	1.243	0	50	ADAA	
Oc1ccnc2c(Cl)cnn12	616568430	QRPVSNOHEATKPP-UHFFFAOYSA-N	169.571	1.088	0	50	ADAA	
N=C(NO)c1cnccc1Cl	958528021	MAVUBWOXRYKQFD-UHFFFAOYSA-N	171.587	1.039	0	50	ADAA	
C=CC(=O)NC(C)(C)[C@H]1CCCCO1	1262556280	GVFXSFLPWYWDRG-SECBINFHSA-N	197.278	1.636	0	50	ADAA	
NC[C@@H]1CC[C@]2(C1)CC2(F)F	1772716042	JTFALWDASHYQFS-RQJHMYQMSA-N	161.195	1.771	0	50	ADAA	
Cc1cn2nc(C(=O)O)cc(C)c2n1	1775954877	RNNGXUHIDJFIOH-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	
O=C(O)[C@H]1CCc2ccccc2O1	163773	SFLFCQJQOIZMHF-SECBINFHSA-N	178.187	1.465	0	50	ADAA	in-vitro
O=C(O)c1c(F)c(F)cc(F)c1F	226731	KVLBXIOFJUWSJQ-UHFFFAOYSA-N	194.083	1.941	0	50	ADAA	in-vivo
COc1ccc(OC)c(CC(=O)O)c1	331741	BBZDYQUXRFATHZ-UHFFFAOYSA-N	196.202	1.331	0	50	ADAA	in-vitro
Cc1c(F)cccc1C(=O)O	389630	XMKZAIHFVHJGPV-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
O[C@H]1CCCC[C@]1(O)c1ccccc1	403254	QHNHEYDAIICUDL-RYUDHWBXSA-N	192.258	1.809	0	50	ADAA	
COc1ccc(C(C)=O)cc1O	1656180	YLTGFGDODHXMFB-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	biogenic,in-vitro
C=CC(=O)OCCN(CC)CC	1666592	QHVBLSNVXDSMEB-UHFFFAOYSA-N	171.240	1.057	0	50	ADAA	
NCCCCOc1ccccc1	1718790	XUOBVRURUPUPHB-UHFFFAOYSA-N	165.236	1.804	0	50	ADAA	in-vitro
Sc1nnnn1C1CCCCC1	1720655	UFYPTOJTJONMJG-UHFFFAOYSA-N	184.268	1.467	0	50	ADAA	
Cn1ccnc1Cl	2577856	VSCQFRRKWFQPOA-UHFFFAOYSA-N	116.551	1.074	0	50	ADAA	in-vitro
CN[C@H](C)Cc1ccc(OC)cc1	3644147	UGFMBZYKVQSQFX-SECBINFHSA-N	179.263	1.846	0	50	ADAA	in-vitro
CCN(CC)[C@H](C)CC(=O)OC	5848778	WUQJBIQCZYGKAJ-MRVPVSSYSA-N	173.256	1.280	0	50	ADAA	
Nc1cc(Br)cnc1F	8698195	CLYOMCMDBNNGSM-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
Cc1ccc2cc[nH]c2n1	14984914	YQDMUZFABFBKJN-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
Nc1ccccc1N1CCOC1=O	19093507	DXRJOYLGTIOAHA-UHFFFAOYSA-N	178.191	1.225	0	50	ADAA	in-vitro
CCOC(=O)/C=C1/CCCCCN1	20034912	BRZCSNCXDNQBNN-HJWRWDBZSA-N	183.251	1.597	0	50	ADAA	
C1CC[C@@H]2NC[C@@H]2C1	20596523	OQDPEXFDRKDVPE-BQBZGAKWSA-N	111.188	1.148	0	50	ADAA	
O=Cc1ccc(F)cc1C(=O)O	22862192	ZRTCSMCEKXQYMJ-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	
Nc1cc(Cc2ccccc2)[nH]n1	26895627	VEPHCDGFBYQNGE-UHFFFAOYSA-N	173.219	1.583	0	50	ADAA	in-vitro
O=C1Cc2ncc(Cl)cc2N1	38949421	QKOHTVGXLOSROT-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
OCc1cc2cc(Cl)ncc2[nH]1	143088322	FWPKZKRFVQILGE-UHFFFAOYSA-N	182.610	1.709	0	50	ADAA	
O=C(O)c1c(Cl)ccc2cn[nH]c12	213978571	DXQCSWBKYJAEIA-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
CN[C@@H]1C[C@H](OC)C12CCC2	241160582	JYKPJVYIZCJYEC-SFYZADRCSA-N	155.241	1.163	0	50	ADAA	
C[C@H]1C[C@H](C)N[C@H](C)C1	242495413	GELXVDNNZSIRQA-WHUPJOBBSA-N	127.231	1.783	0	50	ADAA	
C[C@@](N)(C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	306316336	RBSMHWGJMWIJEK-OORONAJNSA-N	183.251	1.225	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@H](OC)C12CCC2	712917267	WVQPKXYSOTXUCG-IUCAKERBSA-N	195.262	1.246	0	50	ADAA	
Nc1ccnn1[C@H]1CC1(F)F	1772715722	APMJQHHFNRYPJQ-BYPYZUCNSA-N	159.139	1.045	0	50	ADAA	
CC1(C)Cc2c(N)cccc2C(=O)N1	1772718266	GSKQIUOLIOAUOG-UHFFFAOYSA-N	190.246	1.333	0	50	ADAA	
COC(=O)Nc1ccc(OC)cc1	153480	XULGIYKLMVSIEC-UHFFFAOYSA-N	181.191	1.874	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)c1ccccn1	153764	FQHXWZMJALFSJJ-UHFFFAOYSA-N	193.202	1.218	0	50	ADAA	investigational
CCOC(=O)[C@H]1CCCCN1C	406994	ZICBNHLULHJETL-MRVPVSSYSA-N	171.240	1.034	0	50	ADAA	in-vitro
Cc1cccc(N)c1O	1433370	ALQKEYVDQYGZDN-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
C[C@H](N)Cc1ccc(F)cc1	1604331	DGXWNDGLEOIEGT-ZETCQYMHSA-N	153.200	1.715	0	50	ADAA	in-vitro
CCCOc1ncnc2nc[nH]c12	1718421	UQQKEKTYLCCYSN-UHFFFAOYSA-N	178.195	1.142	0	50	ADAA	
O=C(O)c1ccc2c(c1)C(=O)CC2	2391872	BIABIACQHKYEEB-UHFFFAOYSA-N	176.171	1.514	0	50	ADAA	in-vitro
CN[C@H](C)c1ccc2c(c1)OCCO2	4125501	MXSHFGAZNKNPHP-MRVPVSSYSA-N	193.246	1.738	0	50	ADAA	
Cc1cc(N)n([C@@H](C)c2ccco2)n1	4575269	ZDWMQSHAQXXRPM-QMMMGPOBSA-N	191.234	1.976	0	50	ADAA	
CNC(=O)c1ccc(Cl)nc1	12926590	DEYOMDZKXMQLCF-UHFFFAOYSA-N	170.599	1.095	0	50	ADAA	in-vitro
NC1CCN(Cc2ccccn2)CC1	13483634	MHKZEPLHUMBAES-UHFFFAOYSA-N	191.278	1.005	0	50	ADAA	in-vitro
COCCCNCc1cccs1	13717835	YBIYAUMKCPNUAI-UHFFFAOYSA-N	185.292	1.874	0	50	ADAA	
Cc1cc(C(F)(F)F)[nH]c(=O)c1	15442404	FIKJHRDIKOQSFG-UHFFFAOYSA-N	177.125	1.702	0	50	ADAA	
Cc1ncc(Br)cn1	15446549	NEDJTEXNSTUKHW-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)CCNC2	16698348	QEMYLDYQDFRTRT-UHFFFAOYSA-N	177.203	1.031	0	50	ADAA	in-vitro
O=C(O)C[C@H]1OCCc2ccccc21	16849613	CTZWEXAQFFYMQD-SNVBAGLBSA-N	192.214	1.775	0	50	ADAA	in-vitro
NCCSC1CCCC1	19477153	WUBBSMWTJGXZFI-UHFFFAOYSA-N	145.271	1.621	0	50	ADAA	in-vitro
COC(=O)[C@H](N)c1ccc(C)cc1	20247043	KHUUENJNFACTSN-SECBINFHSA-N	179.219	1.168	0	50	ADAA	in-vitro
O=C1CC=CCC=CC1	33841524	MNLQAFUNPRPLIW-UHFFFAOYSA-N	122.167	1.852	0	50	ADAA	
COC(=O)C[C@@H](C)N1CCCCC1	35751682	RFKOTZLJKQYWFL-SECBINFHSA-N	185.267	1.424	0	50	ADAA	
N[C@@H]1Cc2cccc(F)c2C1	39088458	FJAYLUFWDPGQSK-SSDOTTSWSA-N	151.184	1.252	0	50	ADAA	
COC(=O)NCCC1CCCC1	45070012	URIWCVQZDYSBQH-UHFFFAOYSA-N	171.240	1.923	0	50	ADAA	
O=[S@@](O)c1c(F)ccc(F)c1F	66318835	DXHQYGIRUGIQBZ-UHFFFAOYSA-N	196.149	1.685	0	50	ADAA	
Nc1nc(Cl)cc(Cl)c1N	71255777	JJSSLNPZAKXSRI-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	in-vitro
NCC1CCC2(CC1)COC2	76590782	FUZYOWNKZDPRNX-UHFFFAOYSA-N	155.241	1.152	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1CC[C@H]2N	95786047	KLNIPXIUYFAARZ-SNVBAGLBSA-N	191.230	1.419	0	50	ADAA	
COC(=O)[C@@]1(C)CCCCCN1	196133324	PKCYTZWZCRORJV-SECBINFHSA-N	171.240	1.082	0	50	ADAA	
C[C@]1(C(F)(F)F)C[C@@H]1C(=O)O	235742392	WKZNMMFCNWHXFG-WUJLRWPWSA-N	168.114	1.660	0	50	ADAA	
COC(=O)[C@@]1(C)Cc2ccccc2N1	258208531	OQHXCGCAMAJULZ-LLVKDONJSA-N	191.230	1.586	0	50	ADAA	
CCC(N)(C1CC1)C1CC1	521399240	AVBNDGCJOKGDFI-UHFFFAOYSA-N	139.242	1.914	0	50	ADAA	
Cn1c(N)nc2ccccc21	163724	XDFZKQJLNGNJAN-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
Cc1cccc(N2C(=O)C=CC2=O)c1	207239	PRZFFHNZHXGTRC-UHFFFAOYSA-N	187.198	1.424	0	50	ADAA	
CCNCc1ccc(OC)cc1	1649053	SYGACMXWLAQEPN-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	in-vitro
COC(=O)CCC(C)C	2038642	KBCOVKHULBZKNY-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
O=C(O)c1ccccc1-n1cccn1	2506147	MHACZVWKWUMHRR-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
CC(=O)c1ccc(F)cc1O	2512486	HLTBTUXAMVOKIH-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
Nc1ccc2c(c1)NC(=O)CCC2	4202778	XRJMPABWIZHNQA-UHFFFAOYSA-N	176.219	1.544	0	50	ADAA	in-vitro
CCc1ccc(C[C@H]2CCCN2)nc1	4234772	DXHITMAEHYBQOL-LLVKDONJSA-N	190.290	1.939	0	50	ADAA	in-vitro
O=C(O)/C=C(\C(=O)O)c1ccccc1	5239687	CQNPSIAJXGEDQS-VURMDHGXSA-N	192.170	1.239	0	50	ADAA	
Nc1nnc(-c2ccccc2S)o1	5717673	AXXNLUJQRQILLI-UHFFFAOYSA-N	193.231	1.608	0	50	ADAA	
CCCCNCc1ccncc1	6868987	PFDJBAFCDODEGG-UHFFFAOYSA-N	164.252	1.971	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2c1cnn2C(C)C	8983700	ZHGDXHBJBQMPGO-UHFFFAOYSA-N	191.234	1.614	0	50	ADAA	
OCCCCN1CCCCCC1	12403769	VEZPTXHBVDZYHO-UHFFFAOYSA-N	171.284	1.635	0	50	ADAA	in-vitro
CNCc1noc(C2CCCC2)n1	19090785	AUNSEZAFBPKZDW-UHFFFAOYSA-N	181.239	1.447	0	50	ADAA	
CC1(C)C[C@@H]1CO	19093374	HCRFKZNNRFJHKW-RXMQYKEDSA-N	100.161	1.025	0	50	ADAA	in-vitro
O=C(O)c1nc(F)ccc1F	19737461	FSXFZWBQCAGFHG-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
CC(C)NCCN1C[C@@H](C)C[C@@H](C)C1	32445525	SXKFQRVOTMKEQZ-TXEJJXNPSA-N	198.354	1.962	0	50	ADAA	in-vitro
Cc1ccccc1OCCN(C)C	33397425	MAAOCTAUJRPCTL-UHFFFAOYSA-N	179.263	1.935	0	50	ADAA	
COCOc1ccc2c(N)[nH]nc2c1	35287412	CCEZDCVACZZSSU-UHFFFAOYSA-N	193.206	1.128	0	50	ADAA	in-vitro
Cc1ccc(-c2c[nH]c(CN)n2)cc1	36870974	RRTFBILUUADTJV-UHFFFAOYSA-N	187.246	1.844	0	50	ADAA	in-vitro
Cc1cnc2c(c1)CCC[C@H]2C(N)=O	71774374	KDCUJIVABVWMSY-SECBINFHSA-N	190.246	1.295	0	50	ADAA	
COc1cccc(-n2nccc2N)c1	71791917	WKTHQIZSCUSROF-UHFFFAOYSA-N	189.218	1.463	0	50	ADAA	
Cc1ccccc1CNC=O	78730758	CWLVJRBLJKHWFB-UHFFFAOYSA-N	149.193	1.241	0	50	ADAA	
O=C(O)c1ccc2ncsc2n1	89229864	QAVZYXJEQFVQRY-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
Nc1nc2cc(F)cc(C(=O)O)c2o1	97757435	NTALUTPXWYQGMF-UHFFFAOYSA-N	196.137	1.247	0	50	ADAA	
C[C@@]12CCC[C@@H](C1)NC2	146301128	AHPYBMVMHYJYBL-JGVFFNPUSA-N	125.215	1.539	0	50	ADAA	
Cn1ccc(=O)c2cc(N)ccc21	204939837	WFNPWRJBSJGJON-UHFFFAOYSA-N	174.203	1.121	0	50	ADAA	
O=C(O)C[C@H]1CCNCCC1(F)F	214710892	CXPFAFDQLBAFHM-ZCFIWIBFSA-N	193.193	1.096	0	50	ADAA	
O=C(O)c1coc(C(F)F)c1	217641538	GXDSIKGWWJZILN-UHFFFAOYSA-N	162.091	1.915	0	50	ADAA	
CN(C)C12CCC(C(=O)O)(CC1)CC2	238321456	BZUQEBLDGGPFQE-UHFFFAOYSA-N	197.278	1.726	0	50	ADAA	
COc1cc(C=O)cc2[nH]cnc12	307039801	KOCPMKIABQPDAV-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	
CC[C@H]1CC2(CCC2)CN1	958720361	YFFCRLWHIJXNNR-QMMMGPOBSA-N	139.242	1.929	0	50	ADAA	
CC(C)c1cc(-c2ccnn2C)n[nH]1	1775985000	IFPIOYDDVKDNTI-UHFFFAOYSA-N	190.250	1.934	0	50	ADAA	
C=CC(=O)Nc1cccc([C@H](C)O)c1	1865975472	DXMKENYWNKBOJE-QMMMGPOBSA-N	191.230	1.864	0	50	ADAA	
CCOC(=O)c1ccc(O)cc1	1392	NUVBSKCKDOMJSU-UHFFFAOYSA-N	166.176	1.569	0	50	ADAA	endogenous,in-man
OCc1cc(F)ccc1O	2529906	IMEOTXXUGOGZCY-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	
COc1ccc2c(C(=O)O)c[nH]c2c1	2547988	LPBGVZVDBKMWFS-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	in-vitro
CON(C)C(=O)c1ccc(C)cc1	2583957	JFLVXYRFUSRSCR-UHFFFAOYSA-N	179.219	1.628	0	50	ADAA	
C[C@H](N)c1ccco1	3705339	JYXGCMLOKDKUAX-YFKPBYRVSA-N	111.144	1.299	0	50	ADAA	in-vitro
C[C@H](CO)NCc1ccccc1	4776044	PJXWCRXOPLGFLX-SECBINFHSA-N	165.236	1.157	0	50	ADAA	in-vitro
Cc1nc(C)c(O)c(C)n1	6068857	KCROIESOAJCDMA-UHFFFAOYSA-N	138.170	1.107	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)c(O)cc1O	6091081	SAZOOWOGQNYJLS-UHFFFAOYSA-N	188.566	1.449	0	50	ADAA	
CCCNCCc1ccccn1	12359623	XPVKRNJOBDEBIH-UHFFFAOYSA-N	164.252	1.624	0	50	ADAA	in-vitro
COCC[C@@H]1CCCCN1	14632315	LDHXKGNBNMJSCS-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
CC(C)CNC(=O)c1cccc(O)c1	19837224	NTPHVALNUDTWPU-UHFFFAOYSA-N	193.246	1.778	0	50	ADAA	
Cc1cc(Cl)n2nccc2n1	20358102	BJXJEUOXFCAJLA-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Nc1ccc2ccncc2c1	20446265	DRGUQIQEUWFBDE-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
O=C1C=CC2=CC=CC=C(C=CN1)C2	34183726	BHWZNSAFNJAGMF-UHFFFAOYSA-N	185.226	1.999	0	50	ADAA	
CC(C)[C@@]1(CO)CCC[C@H]1O	34303166	QTBIZICXTQXBJR-BDAKNGLRSA-N	158.241	1.166	0	50	ADAA	
COc1cccc(OC)c1F	34478883	CRUUUWHTBGBSQG-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
NCc1cnc(Br)s1	34492479	JZLXHPPZGZESTM-UHFFFAOYSA-N	193.069	1.364	0	50	ADAA	in-vitro
N#CNc1ccc(Cl)nn1	39368538	WUMNODZOFMYRIY-UHFFFAOYSA-N	154.560	1.023	0	50	ADAA	
Cc1c(F)ccc(C(=O)O)c1N	43321421	WJQGMSCRWIKPGN-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	in-vitro
Cc1c(Cl)cnc2nc[nH]c12	45820933	FFNUNCZPNJGSCF-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
N=C(N)CCc1nc2ccccc2[nH]1	66324397	NSXORPZLJBCISB-UHFFFAOYSA-N	188.234	1.431	0	50	ADAA	
Nc1c(F)ccc(Cl)c1C=O	130197582	WQOVTKYRTLTKKK-UHFFFAOYSA-N	173.574	1.874	0	50	ADAA	
C[C@@H](N)COc1ccc(C(=O)O)cc1	141265277	JZMDNXWJDSEPAT-SSDOTTSWSA-N	195.218	1.111	0	50	ADAA	
O=C1c2ccccc2C(=O)N1C1CC1	166533896	BMRJPWHUHXMZJY-UHFFFAOYSA-N	187.198	1.445	0	50	ADAA	
Cc1occc1[S@](C)(=N)=O	521399671	DOCNAESLZRGJHL-SNVBAGLBSA-N	159.210	1.623	0	50	ADAA	
N=[S@]1(=O)CCc2ccccc21	584879892	AZSHKZOCPXDJLI-NSHDSACASA-N	167.233	1.648	0	50	ADAA	in-vitro
CC(C)n1ccc(=O)c(N)c1	685951214	AJNPPKPYIRRQGD-UHFFFAOYSA-N	152.197	1.011	0	50	ADAA	
Cc1n[nH]cc1-c1c[nH]ccc1=N	725273037	XOIHHVNTBYCTMU-UHFFFAOYSA-N	174.207	1.193	0	50	ADAA	
N[C@H](CCC(F)(F)F)C1(O)CCC1	958528322	MQGDLWIHDJSPSC-ZCFIWIBFSA-N	197.200	1.571	0	50	ADAA	
CCOc1ccc(F)c(F)c1N	1857783666	LSZGTEXJGZNDAB-UHFFFAOYSA-N	173.162	1.946	0	50	ADAA	
NC[C@@H]1CC12CCC1(CC2)OCCO1	1875391524	OSEUNEOKYRWALX-VIFPVBQESA-N	197.278	1.269	0	50	ADAA	
Cc1c[nH]nc1-c1n[nH]cc1C	2325790485	OMTPVUFHWVCUDL-UHFFFAOYSA-N	162.196	1.417	0	50	ADAA	
Cc1cccc2c(CCN)c[nH]c12	112537	SGGBZKQTWMKXHD-UHFFFAOYSA-N	174.247	1.978	0	50	ADAA	in-vitro
NCc1ccc(-n2cccc2)cc1	159037	FGXCYGHFHAVYTE-UHFFFAOYSA-N	172.231	1.936	0	50	ADAA	in-vitro
N[C@@H](CO)C12CC3CC(CC(C3)C1)C2	289775	HBUUJKSRVMGCEK-CRCJWISWSA-N	195.306	1.522	0	50	ADAA	
CCO[P@](=O)(CC)CC(=O)O	301403	IEMGQZIXPJTQID-LLVKDONJSA-N	180.140	1.406	0	50	ADAA	
CC(C)O[C@H]1CCCC[C@H]1O	397502	DEKLMTVOQOWFOL-BDAKNGLRSA-N	158.241	1.715	0	50	ADAA	
COc1ccccc1[C@@H](C)C(=O)O	401336	NUSLQDOXLCYVTQ-SSDOTTSWSA-N	180.203	1.883	0	50	ADAA	in-vitro
C/C=C(/C)C(=O)O	897447	UIERETOOQGIECD-ARJAWSKDSA-N	100.117	1.037	0	50	ADAA	endogenous,in-man
Nc1ccccc1CCCC(=O)O	1570211	FEJUPMPORLHXGG-UHFFFAOYSA-N	179.219	1.676	0	50	ADAA	in-vitro
CC[C@@H](N)Cc1ccc2c(c1)OCO2	1692964	VHMRXGAIDDCGDU-SECBINFHSA-N	193.246	1.695	0	50	ADAA	in-vitro
O=C1N[C@]23CC=CC[C@]12CCC3	1711519	OFEBPXIGIMLSQQ-UWVGGRQHSA-N	163.220	1.375	0	50	ADAA	
CC1=CCCC(=O)O1	4529437	DOSOPEZOHKMQPJ-UHFFFAOYSA-N	112.128	1.227	0	50	ADAA	
C[C@H]1Oc2ccc(N)cc2N(C)C1=O	4997807	VMAFNQGGBBRALN-ZCFIWIBFSA-N	192.218	1.013	0	50	ADAA	in-vitro
CC(C)(CO)NCc1ccccc1	5817218	JIDHEIXSIHNMCG-UHFFFAOYSA-N	179.263	1.547	0	50	ADAA	in-vitro
O=S(=O)(O)C1CCCCC1	5840601	ZHGASCUQXLPSDT-UHFFFAOYSA-N	164.226	1.207	0	50	ADAA	
CCOc1cc(CN)ccc1OC	6679773	SEMVGKZMRJJWLJ-UHFFFAOYSA-N	181.235	1.553	0	50	ADAA	in-vitro
C[C@H](N)c1nc(-c2ccccc2)no1	8729103	DTIGPHKXQOPZJJ-ZETCQYMHSA-N	189.218	1.756	0	50	ADAA	
COc1ccc(C(C)(C)N)cc1	11833570	RITIBMKMOLMSPL-UHFFFAOYSA-N	165.236	1.889	0	50	ADAA	in-vitro
CN[C@H](C)Cc1cc(C)ccn1	12397651	AKUIALIJZRZKJA-SECBINFHSA-N	164.252	1.540	0	50	ADAA	in-vitro
CN1CCN(c2cccc(F)c2)CC1	13470052	BITRTHRIXOPUIB-UHFFFAOYSA-N	194.253	1.578	0	50	ADAA	in-vitro
O=C(O)Cc1cccnc1Cl	16697423	NOASBJYTBZMVKT-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
CC(C)(C)[C@@H](N)CN1CCCC1	32445494	IWODVMXFHKPVBD-VIFPVBQESA-N	170.300	1.456	0	50	ADAA	
COc1cc([C@H](C)N)ccc1F	36436914	ZYUQFKDHMDFLHO-LURJTMIESA-N	169.199	1.854	0	50	ADAA	in-vitro
Cc1nc(Cl)c2cc[nH]c2n1	40448456	HCFJHJBEGJJOMO-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
C[C@@H]1CC=C2[C@@H](C1)OC(=O)[C@@H]2C	42784411	NOSVNHVKMHWUAI-ZXFLCMHBSA-N	166.220	1.904	0	50	ADAA	
O=C(O)c1ccc2c(c1)OCCN2	75835135	YCTDKGFOTACSHZ-UHFFFAOYSA-N	179.175	1.189	0	50	ADAA	in-vitro
Cc1cc(Cl)c2nc(CO)cn2c1	82694276	HHPUDWNDUJAQGO-UHFFFAOYSA-N	196.637	1.788	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H]2C=C[C@H]1C21CC1	86003142	GUQRBBFSKQZSRM-XLPZGREQSA-N	164.204	1.673	0	50	ADAA	
Cc1c(F)cccc1S(C)(=O)=O	90558621	NLIAYVPQLLIZHN-UHFFFAOYSA-N	188.223	1.538	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@]1(C)N	113477003	YRRPKYQXTRFWID-RQJHMYQMSA-N	113.204	1.524	0	50	ADAA	
S=c1[nH]c2nccnc2s1	114495904	XEAYWXALSDKPEZ-UHFFFAOYSA-N	169.234	1.749	0	50	ADAA	
CCNc1cccnc1C(=O)O	131832496	TXBDJUNRUMBYJU-UHFFFAOYSA-N	166.180	1.212	0	50	ADAA	
C1CO[C@@]2(CN1)C[C@H]1CC[C@H]2C1	159084094	ODECTYZAQXQODK-LPEHRKFASA-N	167.252	1.165	0	50	ADAA	in-vitro
Nc1c(F)ccc2cn[nH]c12	211862516	ZYRHVZMDQXIKPB-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	
O=Cc1cc(C(=O)O)oc1Cl	212598857	RBCXRGWNJJRDLH-UHFFFAOYSA-N	174.539	1.444	0	50	ADAA	
O=Cc1ccc2oc(=O)oc2c1	238693106	KLITYFPRKVFDCN-UHFFFAOYSA-N	164.116	1.199	0	50	ADAA	
OC[C@@]12C[C@H]3C[C@@H](C1)[C@@H](O)[C@H](C3)C2	238809668	ZADKVFUSYUBUOM-OYJPKYFCSA-N	182.263	1.166	0	50	ADAA	
CC(C)Cn1nccc1[C@@H]1C[C@@H]1N	242750569	ZTSPCCAEFYEOOI-BDAKNGLRSA-N	179.267	1.354	0	50	ADAA	
N[C@@H]1C[C@@H]2CCC[C@@H]21	250998454	DFALMWNHZFXPSI-LYFYHCNISA-N	111.188	1.134	0	50	ADAA	
C=CC(=O)NC[C@@H]1CC2(CCC2)CO1	1335288300	XKVWBHITQWYZQI-VIFPVBQESA-N	195.262	1.248	0	50	ADAA	
C=CC(=O)N[C@H]1CCCn2nccc21	1336682825	XCFIJVUOXFJYOF-QMMMGPOBSA-N	191.234	1.020	0	50	ADAA	
COC(=O)C1(C2=CCNCC2)CCC1	1772715592	OSGOQRZGDPVVKG-UHFFFAOYSA-N	195.262	1.249	0	50	ADAA	
CC[C@@](C)(C(=O)O)C(F)F	1875251986	JOWUDRUELMLARV-ZCFIWIBFSA-N	152.140	1.752	0	50	ADAA	
C[C@@H](Cc1ccccc1)C(=O)N(C)C	409773	IAAIMIULTLQXBS-JTQLQIEISA-N	191.274	1.953	0	50	ADAA	
CCNc1nc(C)c(C(=O)O)s1	873547	IKCWFYCMZBNCKA-UHFFFAOYSA-N	186.236	1.582	0	50	ADAA	in-vitro
COCc1ccccc1	1586379	GQKZBCPTCWJTAS-UHFFFAOYSA-N	122.167	1.833	0	50	ADAA	biogenic,in-vitro
COC(=O)C(=C(F)F)C(F)(F)F	2031428	MRJFAPJDIVTPJG-UHFFFAOYSA-N	190.067	1.872	0	50	ADAA	
O=Cc1cc2ccccn2n1	2527296	NIXHWFMRYWSRCN-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
COc1cccc(C(N)=S)c1	2533930	LQSZSWBMLMGWPC-UHFFFAOYSA-N	167.233	1.329	0	50	ADAA	in-vitro
C[C@@H]1Nc2ccccc2NC1=O	3883660	BEAJCHFCYQOFGS-LURJTMIESA-N	162.192	1.439	0	50	ADAA	in-vitro
CC1(C)[C@]2(CO)CC[C@@]1(C)C(=O)O2	4228161	WQFUAKJIOLOVQN-VHSXEESVSA-N	184.235	1.101	0	50	ADAA	
CCC[C@H](N)CC	5648726	HQLZFBUAULNEGP-ZCFIWIBFSA-N	101.193	1.524	0	50	ADAA	in-vitro
O=C(O)c1ccn(C2CCCC2)n1	11920558	WNGBMCKWXJZZNO-UHFFFAOYSA-N	180.207	1.696	0	50	ADAA	in-vitro
COc1cccc(N)c1Cl	15636015	ZWPVZYDSURGWSY-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
CCCN[C@H]1CCCC[C@@H]1O	20130583	SXOCCHYQGUFUDW-IUCAKERBSA-N	157.257	1.290	0	50	ADAA	
N[C@H](CF)c1ccc(F)cc1	20285851	YOYLKDHQGZBJMV-MRVPVSSYSA-N	157.163	1.795	0	50	ADAA	in-vitro
Oc1cccc2c1CCNC2	20940934	OMZHCCXUVSEGAD-UHFFFAOYSA-N	149.193	1.038	0	50	ADAA	in-vitro
COC(=O)c1cc(C)ccc1OC	25724104	HRIFAUHCKFFZKB-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	
O=C(O)[C@@H]1CNc2ccccc2C1	26899050	INRNDFZVAKDYFY-QMMMGPOBSA-N	177.203	1.355	0	50	ADAA	in-vitro
CNc1cccc(C(C)=O)c1	34536838	BIGWSTKIMFYADA-UHFFFAOYSA-N	149.193	1.931	0	50	ADAA	in-vitro
COc1ccc(F)nc1	39051549	KSZQZUAJEWXGQM-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
COC(=O)c1c(C)[nH]c(C=O)c1C	39194347	ULZHXHJRMZVHSB-UHFFFAOYSA-N	181.191	1.231	0	50	ADAA	
C1COC2(CC[C@H]3C[C@H]3CC2)O1	43761550	KVUDUSCINMXRIG-DTORHVGOSA-N	168.236	1.940	0	50	ADAA	
C[C@@H](N)c1cccc2c1OCO2	82851267	JKABBFAHXOOSNQ-ZCFIWIBFSA-N	165.192	1.435	0	50	ADAA	
O=C(C1CCC1)[C@H]1CCCO1	161289294	QIGOOWMFSYJXCD-MRVPVSSYSA-N	154.209	1.535	0	50	ADAA	in-vitro
C[C@@H]1Nc2ccccc2O[C@H]1C(=O)O	213171090	AQKJNETYOBRNQL-IMTBSYHQSA-N	193.202	1.333	0	50	ADAA	
Cc1sc(C(=O)O)cc1CN	232422512	JRHRLFCRFGTJQI-UHFFFAOYSA-N	171.221	1.213	0	50	ADAA	
CC(=O)N1CCC[C@H](CCO)CC1	616627070	BXSFEYWOUAAMMY-JTQLQIEISA-N	185.267	1.017	0	50	ADAA	
O=Cc1c(C(=O)O)cc2n1CCCC2	1535639599	SLRGNINTVZGXJP-UHFFFAOYSA-N	193.202	1.335	0	50	ADAA	
CC1(C)CC(=O)c2nc(N)oc2C1	1800411723	MKOYGEYWKZTACR-UHFFFAOYSA-N	180.207	1.412	0	50	ADAA	
O=C(O)CCC(=O)c1ccccc1	155985	KMQLIDDEQAJAGJ-UHFFFAOYSA-N	178.187	1.734	0	50	ADAA	biogenic,in-vitro
N=C(N)COc1ccc(F)cc1	169957	QLGZNIVFWJJFSP-UHFFFAOYSA-N	168.171	1.140	0	50	ADAA	in-vitro
c1ccc2[nH]cnc2c1	331902	HYZJCKYKOHLVJF-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	investigational
O=C(O)c1ccc(S)nc1	334996	JWWGTYCXARQFOT-UHFFFAOYSA-N	155.178	1.069	0	50	ADAA	
O=C(O)[C@H]1CC(c2ccccc2)=NO1	873835	HUFSZQCZMWZMKT-SECBINFHSA-N	191.186	1.264	0	50	ADAA	in-vitro
C=CC(=O)Nc1cccc(O)c1	1711667	PMHOLXNNEPPFNZ-UHFFFAOYSA-N	163.176	1.517	0	50	ADAA	
COc1ccc2c(c1)NC(=O)C2	2561344	OXOQGUGIJKUSRP-UHFFFAOYSA-N	163.176	1.190	0	50	ADAA	in-vitro
CN(C)c1ccc(N)cc1C(=O)O	4301619	OROBFLSZISKPSY-UHFFFAOYSA-N	180.207	1.033	0	50	ADAA	in-vitro
Cc1ccc(N2CCNC[C@@H]2C)cc1	4558959	DECNYCSJSYBABP-NSHDSACASA-N	190.290	1.793	0	50	ADAA	in-vitro
Brc1ncnc2nc[nH]c12	5783717	CTGFGRDVWBZYNB-UHFFFAOYSA-N	199.011	1.115	0	50	ADAA	in-vivo
CN(C)C(=S)NCc1ccccc1	6371801	XZGRYNLIECOIAV-UHFFFAOYSA-N	194.303	1.623	0	50	ADAA	in-vitro
COC(OC)c1cnc2[nH]ccc2c1	6643340	ACLBNCNOVBNVSE-UHFFFAOYSA-N	192.218	1.854	0	50	ADAA	
COCCNCc1ccc(C)s1	8551026	XIZOKDRATVFZLN-UHFFFAOYSA-N	185.292	1.793	0	50	ADAA	in-vitro
CCOc1ccc(N)cc1C(=O)O	9239594	KKAGCLHBZFYBOP-UHFFFAOYSA-N	181.191	1.366	0	50	ADAA	in-vitro
CCC[C@@H]1CCNC1	19090922	RKFKEXKTXWGBCN-SSDOTTSWSA-N	113.204	1.396	0	50	ADAA	in-vitro
CCCCN(CC)CCN	19384918	ZLXMDIPUMLDZDQ-UHFFFAOYSA-N	144.262	1.067	0	50	ADAA	
CC(C)(C)n1cc(C=O)cn1	19480861	KXRJDLZPCNTHJN-UHFFFAOYSA-N	152.197	1.451	0	50	ADAA	in-vitro
CN(C)CCNC1CCCC1	19702467	MXTNPQHZAUREOU-UHFFFAOYSA-N	156.273	1.080	0	50	ADAA	in-vitro
CCC(=O)[C@@H](C)CN(C)C	33852748	QVWGKOYVOZJNRJ-ZETCQYMHSA-N	143.230	1.163	0	50	ADAA	in-vitro
O=Cc1ccc(-n2nccn2)cc1	34479358	CTYWOTWHICQOMA-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	
O=c1ccc(C2CCCCC2)n[nH]1	37367470	QVTIPAGWRRJACM-UHFFFAOYSA-N	178.235	1.818	0	50	ADAA	in-vitro
Cc1ccc(C(N)=O)c(C)c1	37387435	GWLFXUUYBRACSN-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
O=C(O)[C@@H](O)CCCc1ccccc1	38392187	JZWSJKRJDWHVBS-JTQLQIEISA-N	194.230	1.455	0	50	ADAA	
COc1cc(F)c(F)cc1O	39088840	KDAYMGAXHSBAAJ-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
CONC(=O)OC(C)(C)C	39189430	FYTBDYZBNKGJRH-UHFFFAOYSA-N	147.174	1.073	0	50	ADAA	in-vitro
OCCCC1(O)CCC=CCC1	43198621	LOPYDRPRVOGGBC-UHFFFAOYSA-N	170.252	1.620	0	50	ADAA	
CCC[C@](C)(N)CC(=O)OC	86851403	VUGTUVXDLKGNKB-QMMMGPOBSA-N	159.229	1.067	0	50	ADAA	
O=C(CC(=O)C1CC1)C(F)F	95952928	UOFKQNOBCDNGOW-UHFFFAOYSA-N	162.135	1.190	0	50	ADAA	in-vitro
O=S=Nc1ccc(F)c(F)c1	96032124	GAWQCKNXLDCYSI-UHFFFAOYSA-N	175.159	1.993	0	50	ADAA	
C[C@H]1C[C@H](C)CC[C@H]1N	113818420	HWRRQRKPNKYPBW-GJMOJQLCSA-N	127.231	1.770	0	50	ADAA	in-vitro
Cc1nc(C2CCCC2)cc(=O)[nH]1	125429305	ZIXILVYRNGXQAD-UHFFFAOYSA-N	178.235	1.736	0	50	ADAA	
O[C@@H]1CCC[C@H]2[C@@H]1CCC[C@H]2O	145932426	BABJMFGHXVXNKB-AXTSPUMRSA-N	170.252	1.308	0	50	ADAA	
O=C(O)[C@@H](C1CC1)[C@@H]1CCCO1	213829701	RHXDYUCYQPARCE-YUMQZZPRSA-N	170.208	1.276	0	50	ADAA	
COc1cccc(C(F)(F)CN)n1	238363914	SHGIBWPSNUWIMP-UHFFFAOYSA-N	188.177	1.141	0	50	ADAA	in-vitro
C[C@@H](O)c1n[nH]c2ccccc12	238393289	FINUIWMDVXUDSX-ZCFIWIBFSA-N	162.192	1.616	0	50	ADAA	
OC[C@@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2	238809669	ZADKVFUSYUBUOM-XKMIEYFTSA-N	182.263	1.166	0	50	ADAA	
O[C@@H]1[C@H]2C[C@@H]3[C@H]4[C@@H]5CC[C@@H]([C@@H]24)[C@@H]5[C@H]13	247708322	GSSBOPAJULYSHJ-HFZVAGMNSA-N	176.259	1.515	0	50	ADAA	
O=C1CC2(CCC(F)(F)CC2)N1	575520098	FANMMBIVMQDYMB-UHFFFAOYSA-N	175.178	1.454	0	50	ADAA	
CN(C)[C@H]1CC(=O)CCC1(C)C	725363165	YWKLXEPGDNPEJR-VIFPVBQESA-N	169.268	1.696	0	50	ADAA	
CN[C@@H](C)C(=O)c1ccc(OC)cc1	486	MQUIHBQDYYAEMH-QMMMGPOBSA-N	193.246	1.486	0	50	ADAA	in-man
CC(=O)c1sc(N)nc1C	122671	PKUKCASRNJIQNU-UHFFFAOYSA-N	156.210	1.236	0	50	ADAA	in-vitro
OCc1cc2ccccc2o1	158631	HSOMHPHYGAQRTF-UHFFFAOYSA-N	148.161	1.925	0	50	ADAA	in-vitro
COC(=O)c1c(F)cccc1F	167042	QNPFLTKQLFSKBY-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	in-vitro
Nc1ncncc1-c1ccccc1	343318	RIQAUNNLIXGOAK-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
Cn1cc(C(=O)O)c2ccccc21	403141	HVRCLXXJIQTXHC-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	in-vitro
COC(=O)c1ccc2ccn(C)c2c1	1494961	NMILWYUYIFMKTE-UHFFFAOYSA-N	189.214	1.965	0	50	ADAA	in-vitro
O=S(=O)(O)/C=C/c1ccccc1	1561886	AGBXYHCHUYARJY-VOTSOKGWSA-N	184.216	1.545	0	50	ADAA	in-vitro
CC1(O)CCCCC1	1591808	VTBOTOBFGSVRMA-UHFFFAOYSA-N	114.188	1.702	0	50	ADAA	in-man
CCC12COP(=O)(OC1)OC2	1698775	BYEFHDZWRALTEN-UHFFFAOYSA-N	178.124	1.568	0	50	ADAA	
CCO[C@@H](C)CC	2035951	VSCUCHUDCLERMY-LURJTMIESA-N	102.177	1.821	0	50	ADAA	endogenous,in-man
Cc1cccc(C[C@@H]2CCCN2)n1	3732479	GXTNPAAJTSQMEF-JTQLQIEISA-N	176.263	1.685	0	50	ADAA	in-vitro
CN(O)C(=O)Nc1ccccc1	4244653	WDFAHNFQLHAIAW-UHFFFAOYSA-N	166.180	1.540	0	50	ADAA	
CCOC(=O)c1cnn2ccccc12	4271746	IDHMFSBXNNIWCT-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
CNCCc1ccc(OC)cc1	5996383	JCMWSVNNSPUNER-UHFFFAOYSA-N	165.236	1.457	0	50	ADAA	biogenic,in-vitro
CC(C)c1oncc1C(=O)O	8700122	ICXLYLUGOXIJDS-UHFFFAOYSA-N	155.153	1.496	0	50	ADAA	
Cc1noc(C)c1CCCN	8733273	UUEBWEMWWZLONV-UHFFFAOYSA-N	154.213	1.183	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(c1)CCCO2	11729985	LGDANNUJLUWYSR-UHFFFAOYSA-N	192.214	1.639	0	50	ADAA	in-vitro
Cc1ccn(C(C)(C)C)n1	11920571	MQSBVYINPUYVMT-UHFFFAOYSA-N	138.214	1.947	0	50	ADAA	in-vitro
CNCc1nc2ccccc2n1C	12370150	NCXZCKSFAVXJJR-UHFFFAOYSA-N	175.235	1.293	0	50	ADAA	in-vitro
O=C(O)CCNc1cccc(F)c1	16082623	WKMPTGFIUPPIGN-UHFFFAOYSA-N	183.182	1.712	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c(-c2cccnc2)n1	18083701	XCFHAJVBGFMEBM-UHFFFAOYSA-N	187.202	1.140	0	50	ADAA	
C1CCC2(CC2)NC1	19091593	HVFHYYCWZWCTMW-UHFFFAOYSA-N	111.188	1.293	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1cccc(F)c1	19735772	JDBOOJQLAVTZQE-JTQLQIEISA-N	182.242	1.387	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CCC(=O)O)cc1	20217168	AAOIWGGBQGXIGE-SNVBAGLBSA-N	193.246	1.860	0	50	ADAA	
C1CC[C@H]2NC[C@H]2C1	20596526	OQDPEXFDRKDVPE-RNFRBKRXSA-N	111.188	1.148	0	50	ADAA	
CC[C@@](CO)(c1ccccc1)N(C)C	21299214	JDCWNZJOVSBOLK-GFCCVEGCSA-N	193.290	1.846	0	50	ADAA	in-vitro
Cc1noc(-c2cccc(O)c2)n1	21953228	LRNKLYYRAKUFNN-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	in-vitro
CNC(=S)c1ccccc1N	26830164	DDBSWGLLYLTWRA-UHFFFAOYSA-N	166.249	1.164	0	50	ADAA	
C=Cc1nccs1	34122631	JDCUKFVNOWJNBU-UHFFFAOYSA-N	111.169	1.786	0	50	ADAA	
O=C(O)c1cccc(O)c1Cl	34615113	HMEJVKGZESKXFC-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
CCCNC(=S)c1ccccc1N	71773172	CPPXPSKOJBJZFU-UHFFFAOYSA-N	194.303	1.944	0	50	ADAA	
O=C(O)C1(c2cccc(F)c2)COC1	76636760	YBHGVJBNBLKZGB-UHFFFAOYSA-N	196.177	1.178	0	50	ADAA	
NCc1c(Cl)cncc1Cl	85224653	SLXNSCAPGIJRDM-UHFFFAOYSA-N	177.034	1.847	0	50	ADAA	in-vitro
N[C@H]1CC[C@@H](OC(F)F)C1	158851106	BSKXSHHPXOUPLU-CRCLSJGQSA-N	151.156	1.105	0	50	ADAA	in-vitro
OCc1nc(C(F)(F)F)ccc1O	238729954	JOWSTKIFQFFOOG-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
C[C@@H]1CN(C[C@H]2CCCO2)CCC1=O	238852697	HDGVSLAEBSMFSD-NXEZZACHSA-N	197.278	1.076	0	50	ADAA	
CSCCC(=O)N1CCSC1	307761143	YHKYWVMUDVAUQJ-UHFFFAOYSA-N	191.321	1.272	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@@H](C)O[C@H]1C	686362193	OPCMMCZIURSEQB-VGMNWLOBSA-N	183.251	1.102	0	50	ADAA	
CCc1nc(O)c(F)c(CC)n1	958528770	URQQCGIYQXUJRY-UHFFFAOYSA-N	170.187	1.446	0	50	ADAA	
C=CC(=O)N[C@@H](CC)c1cocn1	1875376322	SHNLMCLNUVKPDY-ZETCQYMHSA-N	180.207	1.428	0	50	ADAA	
COc1ccc2c(c1)SCC(=O)N2	58272	ZITGVVWIRFDIBZ-UHFFFAOYSA-N	195.243	1.739	0	50	ADAA	in-vitro
O=C(Cc1ccncn1)c1ccccc1	154020	BJDUPABHTHYHEX-UHFFFAOYSA-N	198.225	1.902	0	50	ADAA	in-vitro
O=C(O)c1csc(F)c1	334393	RPYSBJQHFDINTB-UHFFFAOYSA-N	146.142	1.585	0	50	ADAA	
CC1=CC(=O)C(C(C)(C)C)=C(O)C1=O	434228	BHNQPDKJXWYKRU-UHFFFAOYSA-N	194.230	1.943	0	50	ADAA	
CNC(=O)c1ccc(C)cc1C	514673	HZLHGEXSJCRLKS-UHFFFAOYSA-N	163.220	1.663	0	50	ADAA	
Cc1cc2ccccc2c[n+]1C	1561912	SKITZVIJHXHTQV-UHFFFAOYSA-N	158.224	1.973	0	50	ADAA	
C[C@H]1CCC[C@@H]1C(=O)O	1602499	YDUMDNFZGQAOJB-WDSKDSINSA-N	128.171	1.507	0	50	ADAA	in-vitro
COc1cc(C)cc(OC)c1C=O	1651921	VVBGEVFGPIUGNB-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	in-vitro
CC(C)[C@H]1CC[C@@H](C)CC(=O)N1	3624438	PUUQDDMRHVFUDQ-RKDXNWHRSA-N	169.268	1.947	0	50	ADAA	
Clc1ncnc2[nH]ncc12	3865628	YMXQUFUYCADCFL-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
Fc1ccccc1-c1nn[nH]n1	4831781	ZRFGTMYIGSTCSZ-UHFFFAOYSA-N	164.143	1.006	0	50	ADAA	in-vitro
CC(C)(C)N1CC[C@@H](CO)C1	11892714	XLGPTFIQKDNBAY-MRVPVSSYSA-N	157.257	1.099	0	50	ADAA	in-vitro
O=C(O)c1cccc(N2CCCC2)n1	12370223	HXPHLYQBFPDHNK-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
CC(=O)Nc1cc(C(C)(C)C)on1	12379583	IVSPXHDALVJYAJ-UHFFFAOYSA-N	182.223	1.931	0	50	ADAA	
Nc1nnc(C2CCCCC2)o1	12480990	KPJOXDBKXBMZPL-UHFFFAOYSA-N	167.212	1.700	0	50	ADAA	in-vitro
O=C(O)c1snc(O)c1Cl	15442782	UPLKOXZMAVCZOK-UHFFFAOYSA-N	179.584	1.200	0	50	ADAA	in-vitro
COc1ccc(-n2cccn2)cc1	16125405	HATADCJHNNRIJY-UHFFFAOYSA-N	174.203	1.881	0	50	ADAA	in-vitro
NCCc1ccc2ccccc2n1	20245831	ANBAULJARIYBIL-UHFFFAOYSA-N	172.231	1.736	0	50	ADAA	in-vitro
COc1ncccc1C	21985008	DVGNYVVFWIWKON-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	
CC1(C)CC(=O)c2cccnc2O1	34497129	HWYZKAPKLDMSDU-UHFFFAOYSA-N	177.203	1.825	0	50	ADAA	
CCc1c(C)nn(CC(=O)O)c1C	34925286	IKHKKHQEJQBWPK-UHFFFAOYSA-N	182.223	1.147	0	50	ADAA	in-vitro
C[C@H](CN)CNC(=O)OC(C)(C)C	39091086	ORDMEFMUSKDHOL-SSDOTTSWSA-N	188.271	1.106	0	50	ADAA	in-vitro
O=COCCC[C@@H]1CCCCO1	45027772	ZVQNOIPBMAPLFU-VIFPVBQESA-N	172.224	1.509	0	50	ADAA	
C/C(=C\C(N)=O)c1ccccc1	71772962	MPKSATATGYKQTP-BQYQJAHWSA-N	161.204	1.575	0	50	ADAA	
COC(=O)c1cc2[nH]ccc2cn1	71863859	KXNQLDAXQRDEAD-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
Oc1ccc2c(Cl)ncnc2c1	104396583	WSISTEIZPHSJSA-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	in-vitro
CN1C=CC(=CN=O)C=C1	136075052	RYQHXWDFNMMYSD-UHFFFAOYSA-N	136.154	1.610	0	50	ADAA	
CC[C@H](C)N(C)c1cc(F)ncn1	149974590	SVWCVSRCMMMMMW-ZETCQYMHSA-N	183.230	1.850	0	50	ADAA	
N[C@H]1CC[C@H](OC(F)F)C1	158850953	BSKXSHHPXOUPLU-WHFBIAKZSA-N	151.156	1.105	0	50	ADAA	in-vitro
CC[C@H](N)[C@@H]1CCCCO1	168852206	XCPXNJBVVDSZBA-YUMQZZPRSA-N	143.230	1.293	0	50	ADAA	
C=CC(=O)N1CCSC(C)(C)CC1	231038122	PFQBETWKXNNPFA-UHFFFAOYSA-N	199.319	1.917	0	50	ADAA	
N[C@@H]1[C@H]2Cc3cc(Cl)ccc3[C@H]21	521398780	NFKBEAYOJHULMN-IVZWLZJFSA-N	179.650	1.937	0	50	ADAA	
N[C@H]1C[C@@H](COc2ccccc2)C1	1772717915	IKRXOEUUTNCUIS-AOOOYVTPSA-N	177.247	1.803	0	50	ADAA	
Cc1cnn(C(C)C)c1C(=O)O	1857779954	ILQXJYXOEVPBCG-UHFFFAOYSA-N	168.196	1.471	0	50	ADAA	
COC(=O)c1cccc2[nH]ccc12	391098	WEAXQUBYRSEBJD-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	in-vitro
CN1CCN(c2ccccc2N)CC1	555435	INWHDRNGZMHXEZ-UHFFFAOYSA-N	191.278	1.021	0	50	ADAA	in-vitro
CN1C(C)(C)CC(O)CC1(C)C	1585563	NWHNXXMYEICZAT-UHFFFAOYSA-N	171.284	1.630	0	50	ADAA	in-vitro
CC(C)OC(=O)CC(=O)OC(C)C	1599390	QRVSDVDFJFKYKA-UHFFFAOYSA-N	188.223	1.280	0	50	ADAA	
CCOC(=O)CCCC(=O)OCC	1648311	OUWSNHWQZPEFEX-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	in-man
O=C1OCC(Cl)=C1Cl	1669133	ULWRZZDLLPNFEW-UHFFFAOYSA-N	152.964	1.232	0	50	ADAA	
CC(=O)C(C)(C)C(C)=O	1675408	SWGDHTSWHSSMLE-UHFFFAOYSA-N	128.171	1.191	0	50	ADAA	
Cc1nn(CCN)c(C)c1Cl	2535107	PFJTZFXCKUWHFQ-UHFFFAOYSA-N	173.647	1.112	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](C(C)(C)O)[C@H](O)C1	2556885	LMXFTMYMHGYJEI-XHNCKOQMSA-N	172.268	1.554	0	50	ADAA	in-man
CCCOC(=O)c1cccc(O)c1	2573949	HRBDVGXLWJJWGH-UHFFFAOYSA-N	180.203	1.959	0	50	ADAA	
c1cncc([C@@H]2CSCCN2)c1	2585748	VMUCLRLJLVBTPL-VIFPVBQESA-N	180.276	1.459	0	50	ADAA	in-vitro
CNCC(=O)Nc1ccccc1Cl	3296816	NQXLKYSTIHXEOM-UHFFFAOYSA-N	198.653	1.498	0	50	ADAA	in-vitro
CN1CCC[C@@H]([C@@H]2CCCN2)C1	3732452	DUVQFTFUAMXIGS-ZJUUUORDSA-N	168.284	1.080	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](N2CCOCC2)C1	4996386	VMTJNPYTOIGCFE-VHSXEESVSA-N	169.268	1.507	0	50	ADAA	
COCCC[C@@H]1CCCNC1	8378605	RAJZPRJBARPLQW-VIFPVBQESA-N	157.257	1.413	0	50	ADAA	in-vitro
CCOC(=O)C1CC=CC1	21984453	CTLAIKSGNQPPLO-UHFFFAOYSA-N	140.182	1.516	0	50	ADAA	in-vitro
COc1ncncc1Cl	39052606	XNNJRXKCQCFXLP-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	
CCc1nc(Cl)n[nH]1	40162818	YUBDSCDHVGFJOY-UHFFFAOYSA-N	131.566	1.021	0	50	ADAA	
OCC12CC=CCC1(CO)CC=CC2	45027833	UPWJPKHYMCCWLD-UHFFFAOYSA-N	194.274	1.644	0	50	ADAA	
O[C@@H]1CCC1=C1CCC1	45069816	POCVIFRMYBFSMW-MRVPVSSYSA-N	124.183	1.622	0	50	ADAA	
Brc1ccnc2cn[nH]c12	80441547	UYPCJEWLLVESSX-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
O=C1NCc2c(Cl)cccc21	80443360	UCZAYZNTAWBJRF-UHFFFAOYSA-N	167.595	1.583	0	50	ADAA	in-vitro
O=C1COc2nccc(Cl)c2N1	95835824	UCYJENXXRAZUTD-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	in-vitro
O=[P@H](O)OCc1ccccc1	95913249	LTBRACVJRXLQHC-UHFFFAOYSA-N	172.120	1.585	0	50	ADAA	
CC[S@](=O)[C@@H]1CCC[C@@H](N)C1	169617353	WZZVAVUXQCERPY-XLDPMVHQSA-N	175.297	1.025	0	50	ADAA	in-vitro
Cc1ccnc(C(=O)O)c1F	214887922	GUUFJJXRZKSLJS-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	
O[C@H]1C=C[C@@H]2C[C@@H]2[C@@H]2C[C@H]21	230122525	TVFFAGPEAJNUND-NXRLNHOXSA-N	136.194	1.189	0	50	ADAA	
Oc1cc(F)c(C(F)(F)F)cn1	238695168	QGIWJALLQLOQDN-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
CCCC1=C(C(=O)O)S[C](C)N1	390825644	WJCJVRCXHUENRE-UHFFFAOYSA-N	186.256	1.928	0	50	ADAA	
COc1nccnc1CC(C)C	156517	UXFSPRAGHGMRSQ-UHFFFAOYSA-N	166.224	1.684	0	50	ADAA	endogenous,in-man
COc1cccc(OC)c1CO	159305	CHBOWGWPYAAYFF-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	in-vitro
[O-][n+]1c(Cl)cccc1Cl	331793	RFOMGVDPYLWLOC-UHFFFAOYSA-N	163.991	1.627	0	50	ADAA	in-vitro
COc1ccccc1CO	391172	WYLYBQSHRJMURN-UHFFFAOYSA-N	138.166	1.188	0	50	ADAA	
COc1ccc(NC(=O)N(C)C)cc1	395166	LCLYWJDPJMDAQN-UHFFFAOYSA-N	194.234	1.789	0	50	ADAA	
N=C(N)c1cc2ccccc2cn1	1439375	COZAVZGBNOTONS-UHFFFAOYSA-N	171.203	1.519	0	50	ADAA	in-vitro
CCc1ccccc1NCCO	1696713	WRDNDQAJVPZACU-UHFFFAOYSA-N	165.236	1.653	0	50	ADAA	in-vitro
CC/C=C(\C)C(=O)O	2242697	JJYWRQLLQAKNAD-SNAWJCMRSA-N	114.144	1.427	0	50	ADAA	biogenic
C[C@@H]1CNC[C@@H](C)C1	3861348	IDWRJRPUIXRFRX-BQBZGAKWSA-N	113.204	1.252	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@H]2CCCCCC[C@@H]12	4269509	KMVUZOKHFFJNCT-SFYZADRCSA-N	197.234	1.796	0	50	ADAA	
O=C1N=NC(=O)c2ccccc21	4984467	YSZIOXAEADAJLX-UHFFFAOYSA-N	160.132	1.433	0	50	ADAA	
O[C@@H]1CCCCC[C@@H]2C[C@@H]12	5048811	RRSIBCFTNCBDRU-IWSPIJDZSA-N	140.226	1.948	0	50	ADAA	
Cc1c[nH]c2cccnc12	14593223	ZLFHWHHHXXMPEY-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
COC(=O)c1cnc(Cl)o1	15021593	KUCMDJWRQCMWPH-UHFFFAOYSA-N	161.544	1.115	0	50	ADAA	in-vitro
CC(C)c1nnsc1CN	19093169	IDQSJMPKMIGWHP-UHFFFAOYSA-N	157.242	1.120	0	50	ADAA	in-vitro
Cc1noc2ccc(N)cc12	19844379	WDDYNCREWBOZLG-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
Cc1nnc(-c2cc(N)ccc2O)o1	20120469	FSRKZKWIIJSCSA-UHFFFAOYSA-N	191.190	1.333	0	50	ADAA	
O=C(O)CCC1CCC1	20445540	VNCXJXZUMVHKNG-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)c(N)c1C	21303871	VXBGCEDOGYNWHE-UHFFFAOYSA-N	179.219	1.788	0	50	ADAA	in-vitro
Nc1cc(F)c2[nH]ccc2c1	72194111	IBLGHVMLQMHMSQ-UHFFFAOYSA-N	150.156	1.889	0	50	ADAA	in-vitro
CC(=O)c1cccc2[nH]cnc12	82850177	HQWFHRRBDCBYQS-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	
O=C(O)[C@H]1CC[C@@H]2CC[C@@H](C(=O)O)[C@H]12	102263364	MBBWTDIFIBFBDF-KVFPUHGPSA-N	198.218	1.208	0	50	ADAA	
Nc1cccc2[nH]cc(C(=O)O)c12	104395759	QPDGZZOFNGYZEM-UHFFFAOYSA-N	176.175	1.448	0	50	ADAA	in-vitro
C[C@H]1COc2ccccc2[C@H]1C(=O)O	168112265	TWCPHIMFILAPOL-XVKPBYJWSA-N	192.214	1.883	0	50	ADAA	
Nc1ccc(C(=O)O)c2cccnc12	223316439	UOFVSVFITPSQBG-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21	239331337	KMROWUMWXXGKAD-QYYLWSOASA-N	150.177	1.139	0	50	ADAA	
C[C@H]1C[C@@H](C)C(=O)[C@H](C)C1=O	247939427	FYGKCPHQIIGXCP-ZMONIFLSSA-N	154.209	1.437	0	50	ADAA	
OCc1cnc(C2CC2)o1	257932439	FANJGSPWMTWYNY-UHFFFAOYSA-N	139.154	1.044	0	50	ADAA	in-vitro
N[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F	306432204	YLBVAYYXKMWGIU-KVSKUHBBSA-N	161.195	1.769	0	50	ADAA	
C[C@@H](F)CCNC(=O)N1CC(F)C1	335578354	ZSLQGVCJZFSTKA-ZCFIWIBFSA-N	192.209	1.098	0	50	ADAA	
C[C@H](C(=O)O)C12CC(C1)C2	584884020	ILZXKLHDGDEIBM-SDUJUNFKSA-N	140.182	1.507	0	50	ADAA	
COCCN(CC(C)C)N=O	669371735	VZWATVFVXGIKQN-UHFFFAOYSA-N	160.217	1.272	0	50	ADAA	
CC(C)(C)C[C@H](N)C1(O)CCC1	958528778	VELZFILQBWKNEY-QMMMGPOBSA-N	171.284	1.665	0	50	ADAA	
CC(C)NC[C@@H](O)c1ccccc1	336574	YANYGOBZUASRHR-LLVKDONJSA-N	179.263	1.718	0	50	ADAA	in-vitro
CC(C)(C)[C@H](O)C(C)(C)O	394046	JDYWKAYETKZYIF-LURJTMIESA-N	146.230	1.164	0	50	ADAA	
CC1(C)[C@H]2CC=C(CO)[C@@H]1C2	968028	RXBQNMWIQKOSCS-IUCAKERBSA-N	152.237	1.971	0	50	ADAA	endogenous,in-man
Cc1ccc(NN)c(F)c1	2546166	QXPFYIANUNFIQE-UHFFFAOYSA-N	140.161	1.420	0	50	ADAA	
C[C@@H]1CCCC[C@H]1O	3861182	NDVWOBYBJYUSMF-RNFRBKRXSA-N	114.188	1.557	0	50	ADAA	in-vitro
Cn1c(=O)c(C=O)cc2ccccc21	3882760	AWJCCKYFFMSHCJ-UHFFFAOYSA-N	187.198	1.351	0	50	ADAA	biogenic,in-vitro
CCOc1c(CN)cccc1OC	4227547	OSEQUTZSYCJOBV-UHFFFAOYSA-N	181.235	1.553	0	50	ADAA	in-vitro
CC1(C)CC(=O)c2nc(N)sc2C1	5003593	CCLMKXIXHXJRAG-UHFFFAOYSA-N	196.275	1.880	0	50	ADAA	in-vitro
CCCn1cccn1	11920572	BDMFEFZOOOYCKN-UHFFFAOYSA-N	110.160	1.293	0	50	ADAA	in-vitro
CCCNC(=O)c1c(CC)noc1C	13330673	WXVZNRTUTXHRPD-UHFFFAOYSA-N	196.250	1.685	0	50	ADAA	
CCc1nc2ccc(N)cc2[nH]1	15974389	RJAJOQCGFBMAKT-UHFFFAOYSA-N	161.208	1.708	0	50	ADAA	in-vitro
CCCc1c(C)nc[nH]c1=O	16855731	UAJIFHDSCLQUON-UHFFFAOYSA-N	152.197	1.031	0	50	ADAA	in-vitro
CCOC(=O)CC(F)(F)CC	17673581	FWGLVXXUZJIHFV-UHFFFAOYSA-N	166.167	1.985	0	50	ADAA	
C[C@H](CC(=O)O)C1CC1	20259950	UGFAKPKHHOAZHY-RXMQYKEDSA-N	128.171	1.507	0	50	ADAA	in-vitro
CN1CCCN(Cc2ccoc2)CC1	22454589	SDYMNOQFRQRKJK-UHFFFAOYSA-N	194.278	1.417	0	50	ADAA	
CNC[C@H]1Cc2ccccc2CN1C	23093525	MBGXCFYVIPXKLY-GFCCVEGCSA-N	190.290	1.263	0	50	ADAA	in-vitro
Cc1cc(N)nn1C(=O)OC(C)(C)C	35973155	GJDCNROAKOCYIQ-UHFFFAOYSA-N	197.238	1.557	0	50	ADAA	in-vitro
c1ccc2c(c1)NCC21CCNCC1	36437097	JHMKGUPCKJSSEF-UHFFFAOYSA-N	188.274	1.733	0	50	ADAA	in-vitro
CCCN[C@@H](CC(C)C)C(=O)O	37182766	JTPOUDKPAGSBBA-QMMMGPOBSA-N	173.256	1.485	0	50	ADAA	
O=C(O)c1ccc2cncn2c1	39081735	JUDANXSOGJLMJU-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
CN1C(=O)Cc2cc(Cl)ccc21	71774284	ONTWHPOGWLOYFI-UHFFFAOYSA-N	181.622	1.859	0	50	ADAA	in-vitro
O=C(O)c1nnsc1C1CC1	82401091	DDSNHSMHDHQLHO-UHFFFAOYSA-N	170.193	1.114	0	50	ADAA	in-vitro
OCc1ccc(Cl)c(O)c1	90411493	ITKUBFQRQGBYTB-UHFFFAOYSA-N	158.584	1.538	0	50	ADAA	in-vitro
O=C1O[C@@H]2[C@@H](O1)[C@H]1C=C[C@H]2CC1	100969179	QQMUMNUFDIFJHZ-XAMCCFCMSA-N	166.176	1.486	0	50	ADAA	
Nc1ccc(C(=O)O)c(Cl)c1F	115050244	NHDBDTBRXKRBQV-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
COC(=O)C1(c2cccc(O)c2)CC1	169796100	BBLWFOSHVONSDL-UHFFFAOYSA-N	192.214	1.597	0	50	ADAA	in-vitro
C[C@@H]1CNC[C@H](CC(F)(F)F)O1	521398704	LKNGDDDLOGXMQE-RITPCOANSA-N	183.173	1.316	0	50	ADAA	
CCOc1ccc(C=O)nc1Cl	585672414	BYBPNUJGWAUTPR-UHFFFAOYSA-N	185.610	1.946	0	50	ADAA	
Clc1ncnc2cc(C3CC3)nn12	1772717878	FADYOGRNFJWSLW-UHFFFAOYSA-N	194.625	1.655	0	50	ADAA	
NC[C@@H]1C[C@H]2C[C@@H]1CC2(F)F	1775955203	DWZLVYFKMSHODK-DSYKOEDSSA-N	161.195	1.627	0	50	ADAA	
COC(=O)/C=C/C(C)C	153588	YVOAQDZUARKSRL-SNAWJCMRSA-N	128.171	1.372	0	50	ADAA	
Cc1cc(=O)n(C)n1-c1ccccc1	321065	XYZAGMNEGKHCLP-UHFFFAOYSA-N	188.230	1.484	0	50	ADAA	
NC(=O)Cc1nsc2ccccc12	339038	WRVKQLQOVISMEV-UHFFFAOYSA-N	192.243	1.324	0	50	ADAA	
CC1=CO[C@](C)(CO)CC1	393882	HNVJQYHJDJMALK-QMMMGPOBSA-N	142.198	1.452	0	50	ADAA	
CCC[C@@H](O)CC(=O)OCC	1529768	LYRIITRHDCNUHV-SSDOTTSWSA-N	160.213	1.101	0	50	ADAA	endogenous,in-man
CC(=O)CC(=O)OCc1ccccc1	1673347	WOFAGNLBCJWEOE-UHFFFAOYSA-N	192.214	1.709	0	50	ADAA	endogenous,in-man
CN(C)c1ccccc1F	2386442	DUMMWWNKDSKGRZ-UHFFFAOYSA-N	139.173	1.892	0	50	ADAA	
CS(=O)(=O)c1ccc(F)cc1F	2511105	QERFJRMBVQTJAP-UHFFFAOYSA-N	192.186	1.368	0	50	ADAA	in-vitro
COC(=O)CCn1cc(Cl)cn1	2534340	OJIXEXUWYXURFR-UHFFFAOYSA-N	188.614	1.100	0	50	ADAA	
CCN(CCN)C(=O)OC(C)(C)C	2599096	GCORMRJHUSHORI-UHFFFAOYSA-N	188.271	1.202	0	50	ADAA	in-vitro
COc1cc(O)c(C=O)cc1OC	3199416	XIKGRPKDQDFXLF-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	in-vitro
Cc1c(C(N)=O)[nH]c2ccccc12	3847680	AGLXAUZHPJSEET-UHFFFAOYSA-N	174.203	1.575	0	50	ADAA	
O=S1(=O)CC[C@@H]2CC=CC[C@@H]21	3866033	NTHADLFTOIMHGB-YUMQZZPRSA-N	172.249	1.140	0	50	ADAA	
CC1=C[C@H](C)[C@@H](C(=O)O)[C@H](C(=O)O)C1	4010787	ZSVDBGWHEBFPNB-XLPZGREQSA-N	198.218	1.374	0	50	ADAA	
CCOC(=O)c1c[nH]c2cnccc12	5736957	JVRSJHUCDKAJIH-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	
CC(C)NC(=O)c1cccc(N)c1	12138096	GYXJWWPQRQOJRM-UHFFFAOYSA-N	178.235	1.407	0	50	ADAA	in-vitro
CC(=O)Nc1ncccc1C	13283037	KPDRHCWAIOOQDT-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	in-vitro
O=c1cnc2ccc(Cl)cc2[nH]1	16697501	HIDXVGIAGDJBIN-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CCc1nc(C(=O)O)cs1	20357779	NMBMFJUWTJAVBG-UHFFFAOYSA-N	157.194	1.404	0	50	ADAA	in-vitro
Cc1cc(N)ncc1Cl	22009755	DGRCJSWXMGENMG-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CCOC(=O)c1csc(Cl)n1	30678528	GILVNZWYCBUGMT-UHFFFAOYSA-N	191.639	1.973	0	50	ADAA	in-vitro
CN[C@@]1(C)CCCC[C@H]1CO	32098959	RGNCCBYVICNGGY-IUCAKERBSA-N	157.257	1.147	0	50	ADAA	in-vitro
CN(C)NC1CCCCC1	34723581	XIPDBHWUBZEKFU-UHFFFAOYSA-N	142.246	1.385	0	50	ADAA	
Cn1ncc2cccc(CN)c21	36533304	WZOAEPYOQRNXMC-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	
O=c1cc(O)c2ccc(F)cc2o1	44672070	FSWKHPJLMMGTBV-UHFFFAOYSA-N	180.134	1.638	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](c2ccccc2)S1(=O)=O	45027606	JGZPRGOJZMJWCW-WPRPVWTQSA-N	196.271	1.935	0	50	ADAA	
O=C1CCN(Cc2ccncc2)CC1	55168304	HGXOGFPPULJEEV-UHFFFAOYSA-N	190.246	1.247	0	50	ADAA	in-vitro
Nc1ccnc(Cl)c1F	77031546	VUGYOFOYGPXOFL-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
O=C1OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	112991595	DGTBPTXOXUGLAH-DKXJUACHSA-N	152.193	1.206	0	50	ADAA	
C=CC(=O)NCc1ncccc1CC	134649111	DFFNSGHOMGTELD-UHFFFAOYSA-N	190.246	1.446	0	50	ADAA	
Oc1cncc(Cc2ccncc2)c1	156774850	MKFSWHWAILFKQK-UHFFFAOYSA-N	186.214	1.773	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2[C@H](C1)C2(F)F	216264530	MYWUIPSUJMURKN-SRQIZXRXSA-N	176.162	1.752	0	50	ADAA	
O=C(O)c1ccc(F)c(C(F)F)n1	238667565	RYTNCGHSYKYCOW-UHFFFAOYSA-N	191.108	1.857	0	50	ADAA	
COc1ccccc1-n1cc(O)cn1	258112833	YXHNCUXYCCXRGH-UHFFFAOYSA-N	190.202	1.587	0	50	ADAA	
C=CC(=O)N[C@@H]1CSC[C@@H]1C	306574060	IODPAYYAYMCSGF-NKWVEPMBSA-N	171.265	1.040	0	50	ADAA	
C[C@H]1OCC[C@@H]1NC1CC(F)(F)C1	307103014	ALCCKHPTRYQYOO-SVRRBLITSA-N	191.221	1.551	0	50	ADAA	
CC[C@H](C)Cn1cnc(N)c1	685951093	IVACCVBDOOTIJI-ZETCQYMHSA-N	153.229	1.511	0	50	ADAA	
O=C1C[C@@H](C(=O)O)[C@H](C(F)(F)F)C1	1536219857	UTZCOSPGLOOCAS-RFZPGFLSSA-N	196.124	1.229	0	50	ADAA	
NNc1ccc(F)c(Cl)c1	153199	DUORBNTWCCJANU-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
Nc1oc2ccccc2c(=O)c1C=O	154514	TVGIYZVZBKAJRR-UHFFFAOYSA-N	189.170	1.188	0	50	ADAA	in-vitro
O=Cc1sccc1C(=O)O	332279	IZHLGRWNUWACRX-UHFFFAOYSA-N	156.162	1.259	0	50	ADAA	in-vitro
N=C(N)c1c[nH]c2ccccc12	1439371	JJURUVSVHQHERL-UHFFFAOYSA-N	159.192	1.452	0	50	ADAA	
Cc1cccc(N)c1C	3860406	VVAKEQGKZNKUSU-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	in-vitro
Cc1cccc(N2CC[C@H](CN)C2)c1	11891493	AFCJJROHYQBMGK-LLVKDONJSA-N	190.290	1.780	0	50	ADAA	
Nc1ccc(C(F)(F)F)cc1O	16159595	ILZRAAUVZAXXKZ-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	
Nc1ncccc1Br	19015172	RBCARPJOEUEZLS-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CNCc1c(C)nn(C(C)C)c1C	19089143	NGQAVIYYCCTQAU-UHFFFAOYSA-N	181.283	1.800	0	50	ADAA	in-vitro
CNCCCOc1cccc(C)c1	19094102	YNHNOYSPXAZXSO-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
Cc1ccc(CN2CCOCC2)cc1	19634555	JBZFWJJJLREXJO-UHFFFAOYSA-N	191.274	1.827	0	50	ADAA	
NCc1ccc(C(=O)NC2CC2)cc1	19722290	HRSVHHPROYNBJY-UHFFFAOYSA-N	190.246	1.038	0	50	ADAA	in-vitro
CCOC(=O)COc1cccc(C)c1	20302529	YITOTGGGSHWZDB-UHFFFAOYSA-N	194.230	1.937	0	50	ADAA	in-vitro
CCCC(F)(F)C(=O)O	31829499	DIXONZOTEIIZKO-UHFFFAOYSA-N	138.113	1.506	0	50	ADAA	
NC(=O)c1c(N)cccc1Cl	34122149	RMDBIAFBDRRSOK-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
CC(C)(C)c1cn[nH]c1	34413164	SFRZJVGGJFNWHZ-UHFFFAOYSA-N	124.187	1.707	0	50	ADAA	
CC(C)c1cccc(=O)[nH]1	39213071	XNDNTUOEUNAQAX-UHFFFAOYSA-N	137.182	1.498	0	50	ADAA	in-vitro
Nc1ccnc(OCC2CC2)c1	43569521	ITHGWHMNRBGFIK-UHFFFAOYSA-N	164.208	1.453	0	50	ADAA	
Nc1ccc(-c2cnccn2)cn1	69048737	WPVJRIXHIPRLSM-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
CCOC(=O)NN1CCCCCC1	71774256	ZQNNUBHRSGWCJM-UHFFFAOYSA-N	186.255	1.524	0	50	ADAA	
CC(C)N(C)c1ccc(CN)nc1	122361215	CIPAFARFNOZIEQ-UHFFFAOYSA-N	179.267	1.385	0	50	ADAA	
CSC1CC(CN)C1	259426949	TXIGLGKJHWVPSX-UHFFFAOYSA-N	131.244	1.087	0	50	ADAA	
NC[C@H]1CCCC2(CCC2)[C@@H]1O	1535642636	WRIGIFGJRYXVLO-RKDXNWHRSA-N	169.268	1.276	0	50	ADAA	
CC(=O)C(C(C)=O)C(C)(C)C	1680183	YTSTYSFZVKPLAT-UHFFFAOYSA-N	156.225	1.827	0	50	ADAA	
Cc1cc(C)c([C@@H](O)C(=O)O)c(C)c1	1715278	IRQXVXUXARGLQG-SNVBAGLBSA-N	194.230	1.730	0	50	ADAA	
CCOC(=O)C[C@H](C)C(=O)OCC	2166428	XHLXMRJWRKQMCP-ZETCQYMHSA-N	188.223	1.139	0	50	ADAA	in-man
CN[C@@H](CC(=O)O)c1ccccc1	2511613	ZENXBHNUVVFNRD-VIFPVBQESA-N	179.219	1.422	0	50	ADAA	in-vitro
CCOC1CCC(N)CC1	4748481	VVDXEUDRHRVHKG-UHFFFAOYSA-N	143.230	1.293	0	50	ADAA	
C[C@@H]1CN(C)[C@H](C)C[C@H]1N(C)C	4837128	YTSOCSSFMLFCRS-OPRDCNLKSA-N	170.300	1.277	0	50	ADAA	
CCCCN(CCCC(=O)O)N=O	5513605	OAAQPYUFAOHUMT-UHFFFAOYSA-N	188.227	1.635	0	50	ADAA	in-vitro
Cc1cccc([C@@H](C)O)n1	5579697	CHPLROKJXHCPLY-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	in-vitro
CC(=O)CC(=O)Cc1ccccc1	6662266	NROOHYGFTHTDFF-UHFFFAOYSA-N	176.215	1.777	0	50	ADAA	
CC[C@@H](C)NCc1ccccn1	6870711	HVLQDTDDFBCFDC-SECBINFHSA-N	164.252	1.970	0	50	ADAA	in-vitro
CC[C@H](Oc1cccc(C)c1)C(N)=O	14024015	UPUJDZOZYSGDIO-JTQLQIEISA-N	193.246	1.638	0	50	ADAA	
CCOC(=O)CN1CCC[C@H](C)C1	14193751	SKYKHZRXTOJHTQ-VIFPVBQESA-N	185.267	1.281	0	50	ADAA	
Cc1c(Cl)ccc(N)c1N	14985723	MJASWYJHGMJHER-UHFFFAOYSA-N	156.616	1.813	0	50	ADAA	
COc1ccc2cn[nH]c2c1	16677913	CYEQSOYROKGJDA-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	
NNCc1ccccc1Cl	19169213	BMCMWXOVSVJGOR-UHFFFAOYSA-N	156.616	1.303	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc(C(=O)O)cc1	19722170	NDMBVGSUFFPAFE-ZCFIWIBFSA-N	165.192	1.405	0	50	ADAA	in-vitro
O=C1C[C@H](c2ccccc2)CCN1	23508885	YZUKXJQGAVJSTK-SNVBAGLBSA-N	175.231	1.680	0	50	ADAA	in-vitro
O=Cc1c[nH]c2cccnc12	24429342	JDIWXZAFVHTGBQ-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
CN1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1C2	34632831	JHVZGAIDVLLSEV-TUAOUCFPSA-N	194.322	1.422	0	50	ADAA	
CC(C)Cc1cc(N)[nH]n1	34939698	QDBRDMCFYCUCPL-UHFFFAOYSA-N	139.202	1.190	0	50	ADAA	in-vitro
CC(=O)c1cccc2cn[nH]c12	36533314	BTLVDERQIQFTRL-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
NC1C[C@H]2CC[C@@H](C1)C2	39594861	IWYGEIZENRQYSA-DHBOJHSNSA-N	125.215	1.524	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(F)c(O)c1	47202837	QBOPWLOHFBLVGT-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)sc1C=O	49453536	UNBOWFQAUBVHML-UHFFFAOYSA-N	170.189	1.567	0	50	ADAA	
Clc1ccc2ncnn2c1	95705269	YNGBPVDOJWIJOK-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
NC1(c2ccccc2C(=O)O)CC1	98213262	HPPLBHSYBGJNCQ-UHFFFAOYSA-N	177.203	1.333	0	50	ADAA	
C[C@]1(c2cc(N)on2)CCCO1	170689236	VKPHPVFVLKNDIO-MRVPVSSYSA-N	168.196	1.282	0	50	ADAA	in-vitro
CC(=O)c1ccc(C(=O)O)cc1F	238140032	BPEHVKSKTXMKNX-UHFFFAOYSA-N	182.150	1.727	0	50	ADAA	
C[C@H](N)[C@H]1COc2ccc(F)cc2C1	675063915	UANCUGLHHBAYOL-IONNQARKSA-N	195.237	1.724	0	50	ADAA	
Cc1cnc(F)c([S@](=O)O)c1	1535370270	PZNPRHDNHJBKJW-UHFFFAOYSA-N	175.184	1.110	0	50	ADAA	
CNc1cccc(C(=O)O)c1	12530	ZCCNWBPFIBQFQX-UHFFFAOYSA-N	151.165	1.427	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CCc1c[nH]nc1-2	404534	LOTQTXAXHJARHM-UHFFFAOYSA-N	186.214	1.881	0	50	ADAA	
Nc1cc(F)c(F)cc1F	409371	QMYVWJVVVMIBMM-UHFFFAOYSA-N	147.099	1.686	0	50	ADAA	in-vitro
Fc1cc(F)c(F)nc1F	409383	HWIPMBCMGVXOKN-UHFFFAOYSA-N	151.062	1.638	0	50	ADAA	in-vitro
CC[C@@H](C)[C@@H](C)O	1598471	ZXNBBWHRUSXUFZ-PHDIDXHHSA-N	102.177	1.413	0	50	ADAA	in-vitro
C[C@@](N)(C(=O)O)c1ccc(F)cc1	1669706	ORLSRSJHRJOCNH-VIFPVBQESA-N	183.182	1.084	0	50	ADAA	in-vitro
OCC(F)(F)[C@H](F)C(F)(F)F	2584303	LVFXLZRISXUAIL-REOHCLBHSA-N	182.063	1.514	0	50	ADAA	in-vitro
Oc1cccc2c1CCC[C@@H]2O	3860881	MYIDTCFDQGAVFL-JTQLQIEISA-N	164.204	1.762	0	50	ADAA	in-vitro
Clc1n[nH]c(Cl)n1	3882577	JNTFFNKMQMJJQZ-UHFFFAOYSA-N	137.957	1.112	0	50	ADAA	in-vitro
COc1cccc(O[C@@H](C)C(=O)O)c1	4512047	QAVOEPJGKZAZIG-ZETCQYMHSA-N	196.202	1.547	0	50	ADAA	in-vitro
C[C@H]1OCC[C@@H](C)O1	4577293	VREPYGYMOSZTKJ-RITPCOANSA-N	116.160	1.158	0	50	ADAA	in-vitro
C[C@H](Sc1ncccn1)C(=O)O	8362791	BQWWSBHXZPBHMY-YFKPBYRVSA-N	184.220	1.042	0	50	ADAA	in-vitro
COc1ccc2[nH]nc(C=O)c2c1	8698532	MUSWNKMMIYVNJY-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)N1CCC(C)CC1	8729498	KLCRJRFJKBAQME-JTQLQIEISA-N	199.294	1.670	0	50	ADAA	
CNc1c(C)cccc1CO	15021250	DMEBMZOBBHGZNP-UHFFFAOYSA-N	151.209	1.529	0	50	ADAA	in-vitro
COC(=O)c1cnc(Cl)s1	15021507	ITGAFIAWKUGNIJ-UHFFFAOYSA-N	177.612	1.583	0	50	ADAA	in-vitro
Cc1ccc([C@@H](CN)N(C)C)cc1	19735751	BBSADQGXHDVVCU-LLVKDONJSA-N	178.279	1.556	0	50	ADAA	in-vitro
C[C@H](OC1CCCCC1)C(=O)O	34160058	XXSOJJJQCLCSPI-ZETCQYMHSA-N	172.224	1.809	0	50	ADAA	in-vitro
Cc1n[nH]c(C2CC2)c1C(=O)O	38580628	QQFIMTQDCFPQEE-UHFFFAOYSA-N	166.180	1.294	0	50	ADAA	
CCc1cc(C=O)on1	42383930	AEPZJXAUBJAZMK-UHFFFAOYSA-N	125.127	1.050	0	50	ADAA	in-vitro
Cc1ccc(Cl)cc1C(N)=O	49804962	FSBZFVCIKUIIMT-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	in-vitro
CC1(C)C[C@@H](CO)C(C)(C)O1	86928398	KKFICEJVUHYLNZ-ZETCQYMHSA-N	158.241	1.572	0	50	ADAA	
N[C@@H]1CCc2cc(F)cc(F)c21	88187481	WFNMSZYZLUAEER-MRVPVSSYSA-N	169.174	1.911	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCC(=O)[C@H](C)C1	196943674	DDHAFUJAOUJTNS-RQJHMYQMSA-N	170.208	1.165	0	50	ADAA	
OC[C@]12[C@H]3C[C@H]4[C@H]5[C@@H]([C@H]1[C@@H]35)C(F)(F)[C@H]42	257364947	ULBIMDJLUAJWTC-TXDZUMIMSA-N	198.212	1.372	0	50	ADAA	
CN(C)[C@@H]1CCN[C@H]1c1ccccc1	601012400	FRGHMRZOBIRFHU-NEPJUHHUSA-N	190.290	1.651	0	50	ADAA	
CN1C[C@H]2[C@H]3CC[C@@H](C[C@@H]3CN)[C@H]2C1	601012548	KAUYATWEDCMQNH-MJDLHHQISA-N	194.322	1.169	0	50	ADAA	
O[C@H]1CNC2(CCCCCC2)C1	958720272	GAXLHTZGZQIMTG-SECBINFHSA-N	169.268	1.434	0	50	ADAA	
O=C(O)c1nncc2c1CCCC2	1857783460	QNGRHUYHFSCEQY-UHFFFAOYSA-N	178.191	1.054	0	50	ADAA	
N[C@@H](CC(=O)O)c1ccccc1	54291	UJOYFRCOTPUKAK-QMMMGPOBSA-N	165.192	1.161	0	50	ADAA	biogenic,in-vitro
NC(=O)c1ccc(C(F)(F)F)nc1	154403	RIKJKWNZUSPCCM-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	in-vitro
COC(=O)c1ccc([C@H](C)O)cc1	160365	KAXLTAULVFFCNL-ZETCQYMHSA-N	180.203	1.527	0	50	ADAA	in-vitro
Cc1ccccc1C(N)=O	409184	XXUNIGZDNWWYED-UHFFFAOYSA-N	135.166	1.094	0	50	ADAA	in-vitro
O=C(O)c1cc(N2CCCC2)ccn1	1703086	BFBSDJMGXPOZJS-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
O=C(O)[C@H]1CNc2ccccc21	2513751	RXHBTEVUVWXEBO-ZETCQYMHSA-N	163.176	1.280	0	50	ADAA	in-vitro
CC(C)(C)NC(=O)c1ccc(N)cc1	3164473	IBSCJDKXUQIEPQ-UHFFFAOYSA-N	192.262	1.797	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@H](C)CC1=O	4897481	FFVHHWOJYFCNJP-JGVFFNPUSA-N	184.235	1.555	0	50	ADAA	
C[C@@H]1Cc2ccccc2C(=O)N1	4947250	BWWCBNZSMWMIKH-SSDOTTSWSA-N	161.204	1.361	0	50	ADAA	in-vitro
CNC[C@H]1CCN(c2ccccc2)C1	11892118	SANIGXYLRPTFNH-LLVKDONJSA-N	190.290	1.732	0	50	ADAA	in-vitro
Cc1nc(C)n(C)c1C	13209593	WLUJHMKCLOIRSK-UHFFFAOYSA-N	124.187	1.345	0	50	ADAA	in-vitro
Brc1ccncn1	20358092	XDADSGBUZWZQQQ-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
NCc1nc(Cc2cccs2)no1	21953288	XFUKSEFNZNMJAP-UHFFFAOYSA-N	195.247	1.181	0	50	ADAA	in-vitro
CC[C@@H](CN)N1CCC(C)CC1	22178010	MPVDGJTZDIASNE-JTQLQIEISA-N	170.300	1.456	0	50	ADAA	
C[C@@H]1C(=O)CC[C@H]1C	32175901	NHHSVMBOTBXSFH-RITPCOANSA-N	112.172	1.622	0	50	ADAA	
OC[C@@H]1CNC[C@H]1c1ccccc1F	34927139	IXXLXWFGKFQIDH-WCBMZHEXSA-N	195.237	1.121	0	50	ADAA	
C[C@@H](O)[C@@H](C)N1CCCCC1	40457245	ZLGJKFMVCXTIPS-RKDXNWHRSA-N	157.257	1.242	0	50	ADAA	in-vitro
CCCCn1nccc1C=O	72226716	ASHIUVHKQZMLDQ-UHFFFAOYSA-N	152.197	1.496	0	50	ADAA	in-vitro
O=Cc1nc(Cl)cnc1Cl	95093431	HEGCEYZLDWHQMS-UHFFFAOYSA-N	176.990	1.596	0	50	ADAA	in-vitro
CN(C)C[C@@H]1C(=O)[C@H]2CC[C@H]1C2	100376838	CVSYKVFFRZARMU-CIUDSAMLSA-N	167.252	1.163	0	50	ADAA	
O=C1C[C@@H]2[C@@H]3C[C@@H]4[C@@H]2CC(=O)[C@H]4[C@H]13	100899994	UMTGRACNABMAJY-BKWWOGQESA-N	176.215	1.047	0	50	ADAA	
O=C1O[C@H]2C=C[C@H]3C=C[C@@H]1[C@H]2C=C3	104278892	LXEOUCTZEILBMZ-KYXWUPHJSA-N	174.199	1.456	0	50	ADAA	
O=Cc1nccc2c1CCCC2	117988279	RFOUJHDITIMDEU-UHFFFAOYSA-N	161.204	1.773	0	50	ADAA	
Fc1ccc(NCc2ncc[nH]2)cn1	125150999	WKTAFOGMFNKZAA-UHFFFAOYSA-N	192.197	1.556	0	50	ADAA	
N[C@@H]1CN(C2CC2)Cc2ccccc21	213483381	AOGOMTNWXSCSSS-GFCCVEGCSA-N	188.274	1.664	0	50	ADAA	
NC1CC(C2CCCC2)C1	215791116	IIVQSHRXGZKFJF-UHFFFAOYSA-N	139.242	1.914	0	50	ADAA	
NC[C@H]1CSc2ccccc2O1	225144035	BGRLKUXLPVOZME-ZETCQYMHSA-N	181.260	1.498	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	250513077	CYRBRQZTPDNLKV-XHNCKOQMSA-N	165.236	1.477	0	50	ADAA	
[CH2-]CCC	253498041	RFPQEXNUIMCZDQ-UHFFFAOYSA-N	57.116	1.621	0	50	ADAA	in-vitro
NC1CC2(CCC(C(=O)O)CC2)C1	616567977	QEGBGIWIFVFFGA-UHFFFAOYSA-N	183.251	1.369	0	50	ADAA	
C=CC(=O)N(C)[C@@H](C)c1cccnc1	1336676761	QKYUITRGEILLHW-VIFPVBQESA-N	190.246	1.787	0	50	ADAA	
Cc1ccc(NN)c(C)c1	85238	BDSHNNKBWNAZIM-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CCc1ccc(O)c(N)c1	125075	LUKYIMOTPSTGQB-UHFFFAOYSA-N	137.182	1.537	0	50	ADAA	in-vitro
O=c1[nH]ccc2ccccc12	332651	VDBNYAPERZTOOF-UHFFFAOYSA-N	145.161	1.528	0	50	ADAA	in-vivo
C/C=C/C(=O)OC(C)C	1683526	AABBHSMFGKYLKE-SNAWJCMRSA-N	128.171	1.514	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(OC)c1	2015864	GSQLMBQLTPEPHD-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	in-vitro
CC(=O)c1cccc(NC=O)c1	3081003	WOUIHWHNWKWHPT-UHFFFAOYSA-N	163.176	1.458	0	50	ADAA	in-vitro
O=C(O)c1ccc2scnc2c1	3880848	RBIZQDIIVYJNRS-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
O=C(O)c1cc(F)cc2c1OCOC2	4271828	HWBALMSPYAUMMB-UHFFFAOYSA-N	198.149	1.390	0	50	ADAA	in-vitro
O[C@@H]1CC[C@@H]2CCC[C@H]2C1	4577611	IGRYUSXMPCQPHK-XHNCKOQMSA-N	140.226	1.948	0	50	ADAA	in-vitro
O=c1cc(Cl)nc(Cl)[nH]1	5286127	PVXOAKRQJOOIQX-UHFFFAOYSA-N	164.979	1.077	0	50	ADAA	in-vitro
Cc1cccc(Cn2nccc2N)c1	12879561	ZUTBNCYKRWAETQ-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@@H]1OCC(=O)O	19514200	BASUHQLZULYDMP-SFYZADRCSA-N	172.224	1.666	0	50	ADAA	in-vitro
Cc1[nH]cnc1CNC(C)C	22861445	BPZZSTFLYBNHIQ-UHFFFAOYSA-N	153.229	1.216	0	50	ADAA	
CCOC(=O)c1ccc(O)s1	32250520	IEWDPHWXMKQLDS-UHFFFAOYSA-N	172.205	1.630	0	50	ADAA	
Cn1ccc(Br)cc1=O	44068884	YFOQSLIPUHGGQE-UHFFFAOYSA-N	188.024	1.148	0	50	ADAA	in-vitro
CCOc1cnccc1N	82046764	QNDMDMFWRZOZEB-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	
Cc1cccc2c1C(=O)CCN2	82405080	AEPBWFPXIYTXPF-UHFFFAOYSA-N	161.204	1.993	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)C1CCCCC1	95348465	SKVJPJNCPKDEAF-JTQLQIEISA-N	170.300	1.456	0	50	ADAA	
CCC(CC)(CC(=O)OC)C(=O)O	96034542	OMSRLYFMMRURIV-UHFFFAOYSA-N	188.223	1.441	0	50	ADAA	in-vitro
Nc1cc(F)c(CC(=O)O)cc1F	145695838	PKKTVQZVTMKLQW-UHFFFAOYSA-N	187.145	1.174	0	50	ADAA	
Cc1cc(N)c(F)cc1C#N	145769660	SJAFTRGTHCGNPM-UHFFFAOYSA-N	150.156	1.588	0	50	ADAA	
CCCCn1cc(O)cn1	150092615	WUKPKOYUFRYXNT-UHFFFAOYSA-N	140.186	1.389	0	50	ADAA	
Cn1ccc2c(CO)ccnc21	165754057	YDBCWFLGYYQBJX-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
ClB1Oc2ccccc2O1	170172904	AZYGEWXDKHFOKB-UHFFFAOYSA-N	154.361	1.682	0	50	ADAA	
COC12CCC(CO)(CC1)CC2	224090852	MADLGQZPTBBSDR-UHFFFAOYSA-N	170.252	1.718	0	50	ADAA	
O=C1COc2cc(Cl)ncc2N1	238554655	XSXCAGMINNETDK-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	
c1cn2cc(-c3cnco3)ccc2n1	602993629	BZKZNTGBFVKGJT-UHFFFAOYSA-N	185.186	1.989	0	50	ADAA	
NC[C@H]1CC[C@]2(C1)CC2(F)F	1772716039	JTFALWDASHYQFS-BQBZGAKWSA-N	161.195	1.771	0	50	ADAA	
C[C@@H](N)Cc1cccc(O)c1	338	WTDGMHYYGNJEKQ-SSDOTTSWSA-N	151.209	1.282	0	50	ADAA	in-man
Oc1cccc(C2OCCCO2)c1	75358	VHJWMDJIOFWMIG-UHFFFAOYSA-N	180.203	1.828	0	50	ADAA	
CC1=C(c2ccccc2)C(=O)NC1	132498	VIQNUOMUGLELEB-UHFFFAOYSA-N	173.215	1.590	0	50	ADAA	
O=C(CO)c1ccc(F)cc1	146326	CCNZMIDUTPQMIK-UHFFFAOYSA-N	154.140	1.001	0	50	ADAA	in-vitro
Nc1cccc(F)c1C(=O)O	153055	RWSFZKWMVWPDGZ-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
O=C1OCC[C@@H]1C[C@@H]1CCCC[C@H]1O	286622	WRGWBULJICLLIS-IVZWLZJFSA-N	198.262	1.491	0	50	ADAA	
CC1(C)CC(N)CC(C)(C)N1	388102	FTVFPPFZRRKJIH-UHFFFAOYSA-N	156.273	1.254	0	50	ADAA	in-vitro
O=C(O)c1ccc(O)c(Cl)c1	404324	QGNLHMKIGMZKJX-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
CCC(=O)c1ccc[nH]1	1574407	AEJPPSRYXGEVDT-UHFFFAOYSA-N	123.155	1.607	0	50	ADAA	endogenous,in-man
CCCC[C@@H](C)N	1641026	WGBBUURBHXLGFM-ZCFIWIBFSA-N	101.193	1.524	0	50	ADAA	
Cc1ccc(CC(=O)O)c(F)c1	2243233	JAUQBMIRVXYHIV-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CCn1cc([C@@H](C)N)c(C)n1	2558416	LBPWIVHXGHWTHG-ZCFIWIBFSA-N	153.229	1.231	0	50	ADAA	in-vitro
CCCCN1CCC(CN)CC1	2583970	SXSSVNBOMMHRRB-UHFFFAOYSA-N	170.300	1.457	0	50	ADAA	in-vitro
CCCCC[C@@H](O)CCO	5821005	DCTMXCOHGKSXIZ-MRVPVSSYSA-N	146.230	1.310	0	50	ADAA	endogenous,in-man
NCc1nc2cc(Cl)ccc2[nH]1	6677279	WVBPEUGZSSDGPT-UHFFFAOYSA-N	181.626	1.675	0	50	ADAA	in-vitro
COC(=O)CCc1ccncc1	8700527	JAIXBISQDJNKFO-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	
Cc1cc(C=O)ccn1	14983269	SUMAWDZJEIQACJ-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
CCOC(=O)CCCC1CCNCC1	16697878	XGABTHFOTUYVMO-UHFFFAOYSA-N	199.294	1.719	0	50	ADAA	
C1=CC[C@H]2CNC[C@@H]2C1	20135910	HWZHYUCYEYJQTE-YUMQZZPRSA-N	123.199	1.172	0	50	ADAA	in-vitro
Cc1nc(C(=O)NCC(C)C)co1	22606259	FLCTXBPNIPZOCL-UHFFFAOYSA-N	182.223	1.369	0	50	ADAA	
C[C@H](O)c1cnc2ccccn12	31935509	JUVJDDJICZFPNX-ZETCQYMHSA-N	162.192	1.388	0	50	ADAA	in-vitro
Cn1cc(Cl)ccc1=O	34113935	MPOJAMFZYRYPFY-UHFFFAOYSA-N	143.573	1.039	0	50	ADAA	
COC(=O)c1cc(C=O)ccc1OC	34534608	CNRMXICSYWVJRD-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	
COc1cc(OC)c(OC)cc1N	36684062	SXVWPPJHFOCGAD-UHFFFAOYSA-N	183.207	1.295	0	50	ADAA	in-vitro
NC[C@@H]1CCCN(Cc2ccco2)C1	38534334	NRNLTSHXEJITJL-JTQLQIEISA-N	194.278	1.450	0	50	ADAA	in-vitro
CC[C@@H](N)CN(C)Cc1ccccc1	38801459	ULRQBWNNCPAUFZ-GFCCVEGCSA-N	192.306	1.856	0	50	ADAA	
Nc1cc(F)cc(Cl)c1O	39125739	REFPHRGHKUGEHM-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	in-vitro
OC1(C(F)(F)F)CCOCC1	43367982	MLILQWLEIJLQNC-UHFFFAOYSA-N	170.130	1.090	0	50	ADAA	in-vitro
CN1C(=O)C(C)(C)c2cc(N)ccc21	44682249	KJJOSNCOZFAVSP-UHFFFAOYSA-N	190.246	1.523	0	50	ADAA	in-vitro
[O-][n+]1cc(F)cc(Cl)c1	65337488	KAZGNPCUIRKMRY-UHFFFAOYSA-N	147.536	1.113	0	50	ADAA	in-vitro
C/C(=C/c1cccc(N)c1)C(=O)O	71774077	WCPNDHITXVUFFM-ALCCZGGFSA-N	177.203	1.757	0	50	ADAA	
COc1cc(O)c2c(c1)CCC2=O	72202801	VQCOEQAJRBAKJT-UHFFFAOYSA-N	178.187	1.530	0	50	ADAA	in-vitro
c1cnn(CC2CC2)c1	74937917	IWZYEIKJKNCJNW-UHFFFAOYSA-N	122.171	1.293	0	50	ADAA	in-vitro
CN(C)c1nc(N(C)C)c(C=O)s1	83254604	SFFQCYHFMMYWRU-UHFFFAOYSA-N	199.279	1.088	0	50	ADAA	
Cc1cc2c(cc1O)OCO2	85391967	JRFWKGNYNPPPLF-UHFFFAOYSA-N	152.149	1.429	0	50	ADAA	
C[Si](C)(C)n1ccnc1	169743045	YKFRUJSEPGHZFJ-UHFFFAOYSA-N	140.262	1.566	0	50	ADAA	in-vitro
C[C@H](N)[C@]12CCCC[C@H]1C2	257969777	IBGQFOMTASFTPY-XHNCKOQMSA-N	139.242	1.914	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	306380842	OOLNSBKHVSCTIW-OAHBRNHXSA-N	138.210	1.413	0	50	ADAA	
CCOC(=O)C=C(C)OCC	1857777729	ZOCYCSPSSNMXBU-UHFFFAOYSA-N	158.197	1.490	0	50	ADAA	
O=C1NCCN1Cc1ccccc1	257660	IXNSPEIJKZNYLL-UHFFFAOYSA-N	176.219	1.212	0	50	ADAA	in-vitro
O=c1ccccn1-c1ccccc1	330631	HQWNTNFZAGSJAX-UHFFFAOYSA-N	171.199	1.838	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)cc1O	388438	ZICRWXFGZCVTBZ-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	
COC(=O)CC[C@@H]1CCC[C@H](C)C1=O	401959	AMBRDGCMBMLDHE-IUCAKERBSA-N	198.262	1.945	0	50	ADAA	
O=C(O)/C=C/c1ccccc1O	895911	PMOWTIHVNWZYFI-AATRIKPKSA-N	164.160	1.490	0	50	ADAA	endogenous,in-man
CN(C)CCOc1ccccc1CN	1670261	NOZRJUDRDVKQDW-UHFFFAOYSA-N	194.278	1.086	0	50	ADAA	in-vitro
C1CC(CCC2CCNCC2)CCN1	1718321	ZILQRIKYRNQQDE-UHFFFAOYSA-N	196.338	1.766	0	50	ADAA	
OCc1cc2c(cc1Cl)OCO2	2510122	ADHYYNHCXPPVHQ-UHFFFAOYSA-N	186.594	1.561	0	50	ADAA	in-vitro
CC(C)CN1CCC(N)CC1	2524904	ZXVWFOMYPHVUGO-UHFFFAOYSA-N	156.273	1.066	0	50	ADAA	in-vitro
NCc1nc(-c2ccccc2)no1	3882675	QFBMJBDECSEYCZ-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	in-vitro
CC1(C)C[C@]2(CCO1)CNC(=O)O2	4063833	YQESKHSKGLKUOH-SECBINFHSA-N	185.223	1.054	0	50	ADAA	biogenic
O=C(NO)NC1CCCCC1	8627350	QBJBUZKDFKCZMW-UHFFFAOYSA-N	158.201	1.008	0	50	ADAA	
Cc1nc(Cl)ccc1C=O	8698225	BLLSRSWUYXEXNF-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
C[C@@H](N)c1nc(-c2ccccc2)no1	8729105	DTIGPHKXQOPZJJ-SSDOTTSWSA-N	189.218	1.756	0	50	ADAA	
CCOC(=O)Cc1c(C)noc1C	9184559	ISUNHGPIFCXVES-UHFFFAOYSA-N	183.207	1.397	0	50	ADAA	
CC(C)SCCN	19423396	QDMWHNBXADHQCO-UHFFFAOYSA-N	119.233	1.087	0	50	ADAA	in-vitro
Brc1cnc2nn[nH]c2c1	19857217	YKWWQNVTTSHHGH-UHFFFAOYSA-N	199.011	1.115	0	50	ADAA	in-vitro
C1=CC[C@@H]2CNC[C@H]2C1	20135913	HWZHYUCYEYJQTE-HTQZYQBOSA-N	123.199	1.172	0	50	ADAA	in-vitro
CNCCN1CCCC[C@@H]1C	32445515	SIKDRLKHNOSSEU-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	in-vitro
CCOC(OCC)[P@@H](=O)OCC	32450985	PJXJOBPJYXVTDE-UHFFFAOYSA-N	196.183	1.854	0	50	ADAA	
Cc1cc(=O)[nH]c(C)c1CCC(=O)O	32920062	JHGOPSXHKVHFGM-UHFFFAOYSA-N	195.218	1.009	0	50	ADAA	in-vitro
COC(=O)c1ccn2cccc2c1	40448573	BVQIGDNWKHPLOE-UHFFFAOYSA-N	175.187	1.726	0	50	ADAA	in-vitro
COC(=O)[C@H](C)C[C@H]1CC[C@@H](C)C1=O	44143800	QTUCPEGKNZGRAP-IWSPIJDZSA-N	198.262	1.801	0	50	ADAA	
NCc1ccc(N)cc1C(F)(F)F	44236520	KVGJSASELAQLPO-UHFFFAOYSA-N	190.168	1.746	0	50	ADAA	
Cc1ncc(Cl)cc1O	75529320	LLLQTMJLRJOBQV-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	
CC(=O)c1cc(C(=O)O)ccc1F	75844373	RDQMOHIQAIRPQX-UHFFFAOYSA-N	182.150	1.727	0	50	ADAA	
CC(=O)[C@@H](N)c1ccccc1F	95803988	BYBGMLBKCQTBSF-SECBINFHSA-N	167.183	1.415	0	50	ADAA	in-vitro
C[C@H](CO)N(C)c1ncccc1F	159000439	FOQPKOCSXTYZBW-SSDOTTSWSA-N	184.214	1.038	0	50	ADAA	
NC1(c2ccc(F)cn2)CCC1	306401333	OFIAVONDRUNMMG-UHFFFAOYSA-N	166.199	1.559	0	50	ADAA	
CC1CCN([C@@H]2CCN[C@H]2C)CC1	306780205	BEXNHPKYESUXKG-WDEREUQCSA-N	182.311	1.469	0	50	ADAA	
c1c[nH]c(CN[C@H]2CCC[C@@H]3C[C@H]23)n1	307305534	CHDSPSVETYEATA-UTLUCORTSA-N	191.278	1.688	0	50	ADAA	
C=CC(=O)N1CCC[C@H]1CSC	400351118	SIODXNAXWUHXSB-QMMMGPOBSA-N	185.292	1.526	0	50	ADAA	
CC(C)CCCCN1CCNC(=O)C1	585136127	RPJSFKORICDCNK-UHFFFAOYSA-N	198.310	1.245	0	50	ADAA	
O=c1cc(Cl)nc2c(F)cccn12	725244958	OLDRGYBFLUGSJO-UHFFFAOYSA-N	198.584	1.487	0	50	ADAA	
CCC[C@@H]1CN=C(NC(CC)CC)N1	1875280672	MWUKICGRWSJMPP-SNVBAGLBSA-N	197.326	1.893	0	50	ADAA	
CCc1n[nH]cc1NC(=O)C1CC1	2325781768	IPSFVCXGWLWOLN-UHFFFAOYSA-N	179.223	1.321	0	50	ADAA	
Oc1cnn(-c2ccccc2)c1	270752	PAIIFXHEHLRVNC-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	in-vitro
CCOc1ccc(CO)cc1OCC	403415	ZOLYZUOLHFXYQD-UHFFFAOYSA-N	196.246	1.976	0	50	ADAA	in-vitro
CC(C)NC(=O)Cc1cccs1	477530	VNFYGDQPCTUHFA-UHFFFAOYSA-N	183.276	1.815	0	50	ADAA	
CC(=O)CC[C@H]1CC(=O)OC1(C)C	1669601	AWQSAIIDOMEEOD-QMMMGPOBSA-N	184.235	1.697	0	50	ADAA	in-vitro
CCCCCCOC=O	1680396	OUGPMNMLWKSBRI-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
Cc1cccc(C[C@H](N)CC(=O)O)c1	2385949	SMOOMZALOMCYEF-JTQLQIEISA-N	193.246	1.340	0	50	ADAA	
O=Cc1ccc2cccnc2n1	2456101	TXEQVJDZTRPUKO-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	in-vitro
CC(C)Nc1nonc1NC(C)C	2587293	TZEBNEZRMTYGAJ-UHFFFAOYSA-N	184.243	1.710	0	50	ADAA	
CC(C)(CO)NCCc1ccccc1	10473860	VBKGZEZCGJIXFW-UHFFFAOYSA-N	193.290	1.590	0	50	ADAA	
Cc1cc(N)nc(Cl)c1	21981879	NWQCZHMVYZDGQJ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
OCc1cc2cc(F)cnc2o1	38534103	BTLVIXKYMXGFPM-UHFFFAOYSA-N	167.139	1.459	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)n1cc(C=O)cn1	59722807	CVBRMQQRHHCMKV-UHFFFAOYSA-N	196.206	1.479	0	50	ADAA	in-vitro
COC(=O)[C@@H](N)CC1CCCC1	69553552	RZAFJDYKEFALQU-QMMMGPOBSA-N	171.240	1.067	0	50	ADAA	in-vitro
C=C=C(COC(=O)CC)C(=O)OCC	95100018	AKZWGSBDMSTHOS-UHFFFAOYSA-N	198.218	1.214	0	50	ADAA	
CC1=NO[C@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C	108636878	GZCUMBXVOIWKDO-FDDDBJFASA-N	181.235	1.373	0	50	ADAA	
C[S@@](=O)c1cccc(O)c1	113936663	NYEJOIGPFQJXFY-JTQLQIEISA-N	156.206	1.130	0	50	ADAA	
Nc1c(CO)ccc2ccccc12	167909753	BTBVJJUAEXXYAY-UHFFFAOYSA-N	173.215	1.914	0	50	ADAA	
CC(=O)c1cccc([C@H](C)N)c1	211773018	SGZDPFWWMLLGAS-ZETCQYMHSA-N	163.220	1.909	0	50	ADAA	
CNc1nc(Cl)nc(C(C)C)n1	238350133	WAGKTQIVZSZJAK-UHFFFAOYSA-N	186.646	1.690	0	50	ADAA	in-vitro
CCn1nc(C)c(C=O)c1F	238833246	AIWJHMKHVJHMRP-UHFFFAOYSA-N	156.160	1.163	0	50	ADAA	
Cc1ccc(C(=O)O)nc1C1CC1	261507518	JLCXLLRMJOJILJ-UHFFFAOYSA-N	177.203	1.966	0	50	ADAA	
OCCCOc1cccc2ncoc12	864235259	OAOYQXVFQQXEMA-UHFFFAOYSA-N	193.202	1.589	0	50	ADAA	
CCOc1ccc(NC(N)=O)cc1	135199	GGLIEWRLXDLBBF-UHFFFAOYSA-N	180.207	1.576	0	50	ADAA	endogenous,in-man
CS(=O)(=O)c1ccc2cc[nH]c2c1	154133	CGPAQJHSHAIUQG-UHFFFAOYSA-N	195.243	1.571	0	50	ADAA	in-vitro
CCOC(=O)c1cccs1	157298	JZGZKRJVTIRPOK-UHFFFAOYSA-N	156.206	1.925	0	50	ADAA	in-vitro
OCc1ccc(Cl)nc1	169496	GOXYBEXWMJZLJB-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
O=c1[nH]c2ccc(Cl)cc2[nH]1	399830	QIGIQLYKEULMQQ-UHFFFAOYSA-N	168.583	1.510	0	50	ADAA	
CCCCCSCCO	1736639	GMCYCIFSAJJFSY-UHFFFAOYSA-N	148.271	1.902	0	50	ADAA	in-vitro
Cc1ccc2cnncc2c1	2518365	NPOVJYAUMRFAQD-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	in-vitro
COc1cccc(F)c1C=O	2572870	UIOAYOIJMYMOEU-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
CCCOC(=O)[C@H](C)CC	2575205	TZFQMSDUSOTCJC-SSDOTTSWSA-N	144.214	1.986	0	50	ADAA	
NC(=S)Nc1ccccc1O	6095142	VYBCFZXLXJUFPM-UHFFFAOYSA-N	168.221	1.048	0	50	ADAA	in-vitro
NC(=O)c1csc2c1CCCC2	6857810	VTJUDAHMLJPMOG-UHFFFAOYSA-N	181.260	1.726	0	50	ADAA	
Nc1ccc2[nH]ccc2n1	18617164	NOEYQOAKBMZXFX-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
c1ccc([C@@H]2CCCNC2)nc1	19686500	ZCEKZDKAGHJNRD-SECBINFHSA-N	162.236	1.549	0	50	ADAA	in-vitro
Cc1cc(C)c(CN)cn1	20418228	DCSKAVJDRSTGDL-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
C[C@H](c1cccnc1)N1CCNCC1	22876810	WFGSMKXGZGMERW-SNVBAGLBSA-N	191.278	1.048	0	50	ADAA	in-vitro
COc1ccc([C@H](OC)C(=O)O)cc1	34370664	WHGLWFDLHAFGMG-VIFPVBQESA-N	196.202	1.467	0	50	ADAA	
CC[C@@H](N)C(C)C	37117801	JYNQKCFJPQEXSL-ZCFIWIBFSA-N	101.193	1.380	0	50	ADAA	in-vitro
Cc1cc(N)nnc1Cl	39212994	UWDLNRUFHRYMSE-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
O=C(O)c1[nH]ccc1Cl	43199174	LFZYUOPMTOBASU-UHFFFAOYSA-N	145.545	1.366	0	50	ADAA	
O=COCCC[C@H]1CCCCO1	45027773	ZVQNOIPBMAPLFU-SECBINFHSA-N	172.224	1.509	0	50	ADAA	
Fc1ccc(N2CCCC2)nc1	67802388	IBWUHBJFPTXYGX-UHFFFAOYSA-N	166.199	1.821	0	50	ADAA	in-vitro
O=C1COc2ccnc(Cl)c2N1	88189750	SGYAMIWWYFABGD-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	in-vitro
Cc1cc(F)ccc1[C@@H]1CNCCN1	95691201	DYANWVNTGDQHGY-NSHDSACASA-N	194.253	1.368	0	50	ADAA	
COC(=O)[C@H](F)c1ccccc1	95891423	IVNYMGLSBUCTBI-MRVPVSSYSA-N	168.167	1.870	0	50	ADAA	in-vitro
CCOC1CCC2(CC1)OCCO2	98213412	ZJZLKONLVWLQRK-UHFFFAOYSA-N	186.251	1.709	0	50	ADAA	
O[C@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21	104308121	HRWRJUVJOLBMST-GENCIFFESA-N	150.221	1.579	0	50	ADAA	
CC(C)CNCc1cccc(CO)c1	127624340	HPENADRYQHSYPX-UHFFFAOYSA-N	193.290	1.925	0	50	ADAA	
CCNC[C@H]1CCCN2CCCC[C@@H]12	170622845	KETNNVWOJGXDOH-NEPJUHHUSA-N	196.338	1.860	0	50	ADAA	
O=C(O)c1ccn(C2CCC2)n1	259707261	KUDYEOIZWVXOTA-UHFFFAOYSA-N	166.180	1.306	0	50	ADAA	
C=CC(=O)N[C@H]1CCC[C@H](F)C1	952884942	UBJONXPTFGIAOO-YUMQZZPRSA-N	171.215	1.569	0	50	ADAA	
CC(=O)c1cc2cnccc2[nH]c1=O	154204	KFVXSMTUTDPPFM-UHFFFAOYSA-N	188.186	1.126	0	50	ADAA	in-vitro
O=Cc1ccc(O)cc1	156709	RGHHSNMVTDWUBI-UHFFFAOYSA-N	122.123	1.205	0	50	ADAA	endogenous,in-man
Cc1cn2cccc(O)c2n1	337579	QWKYLVGNKWERLC-UHFFFAOYSA-N	148.165	1.348	0	50	ADAA	in-vitro
O=c1cccc(Cl)[nH]1	388230	CLNNBQDAAGDAHI-UHFFFAOYSA-N	129.546	1.028	0	50	ADAA	in-vitro
Cc1nc2c(N)cccc2[nH]1	1235079	USVXDODAPOBXCF-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	
NCC1(O)C2CC3CC(C2)CC1C3	1728298	KTBCLFLXXIIDQR-UHFFFAOYSA-N	181.279	1.132	0	50	ADAA	in-vitro
Cn1cc[n+](Cc2ccccc2)c1	2510888	COSSPXYCRNRXRX-UHFFFAOYSA-N	173.239	1.361	0	50	ADAA	
COc1cc(N)ccc1F	2567174	XAACOEWSHBIFGJ-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
O=C1CCOc2ccc(O)cc21	4100203	HTKPIKIGEYFNBY-UHFFFAOYSA-N	164.160	1.357	0	50	ADAA	
Cc1cc(C(F)F)n[nH]1	4243651	QPGWGHWOAIFIPR-UHFFFAOYSA-N	132.113	1.656	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CC(=O)O)o1	5179986	QOWQYAAGGVGLJV-LURJTMIESA-N	169.180	1.063	0	50	ADAA	in-vitro
C[C@H](Oc1cccc(F)c1)C(=O)O	6659902	HHNWBAYKSQUOFN-LURJTMIESA-N	184.166	1.678	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](F)C(F)(F)F	8698297	YJROLMPBFOAPOX-GSVOUGTGSA-N	174.093	1.450	0	50	ADAA	in-vitro
CCN[C@@H](C)C1CC1	11599599	KFSCACFJXLWXJY-LURJTMIESA-N	113.204	1.394	0	50	ADAA	
c1ccn2cncc2c1	12357125	JMANUKZDKDKBJP-UHFFFAOYSA-N	118.139	1.334	0	50	ADAA	in-vitro
Clc1nccc(N2CCCC2)n1	15021263	OSBZWNGXKCNMHM-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
CN1CCC[C@@H](CCC(=O)O)C1	19090695	FVKWNSIHIYFCMH-QMMMGPOBSA-N	171.240	1.193	0	50	ADAA	in-vitro
Cc1ccc2c(=O)cc[nH]c2c1	32099645	JPVTWKDGBWUNBQ-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cc(O)c1	34265219	PBUWDSBWYMQASI-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
O=C(O)c1cc2ncccc2s1	34936267	WVWCTPQHJWMLKI-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	
COC(=O)Cc1cccc2[nH]ncc12	89157351	VVYMLZJXRNDPKW-UHFFFAOYSA-N	190.202	1.278	0	50	ADAA	in-vitro
COC(=O)/C=C(\C)c1cccnc1	118526589	OUNHYWWOIPJWNW-SOFGYWHQSA-N	177.203	1.658	0	50	ADAA	in-vitro
CC(C)n1ccc(C(=O)O)c1	142680047	COJDHINVTNJJMQ-UHFFFAOYSA-N	153.181	1.767	0	50	ADAA	
CCn1cc2ccc(C(=O)O)cc2n1	219721573	KYKMMPQNLANWGO-UHFFFAOYSA-N	190.202	1.754	0	50	ADAA	
C[C@@H]1CN[C@H](C2CCCCC2)[C@@H](N)C1	757213238	PKMPQTSWWDGCCP-ZMLRMANQSA-N	196.338	1.892	0	50	ADAA	
O=CNC12CC3CC(CC(C3)C1)C2	154730	BUPHJFOIWZKPNV-UHFFFAOYSA-N	179.263	1.701	0	50	ADAA	
COC(=O)c1cc(C)oc1C	388607	MNFOIGQBJZVPCS-UHFFFAOYSA-N	154.165	1.683	0	50	ADAA	
C1CCC2(CC1)OCCO2	407081	GZGPRZYZKBQPBQ-UHFFFAOYSA-N	142.198	1.694	0	50	ADAA	in-vitro
Cc1ccc[n+](C)c1C	967292	JPTWYVYFCZMMGB-UHFFFAOYSA-N	122.191	1.128	0	50	ADAA	
Cn1c(CO)cc2ccccc21	1644747	PJNHWHPOWRDOGX-UHFFFAOYSA-N	161.204	1.671	0	50	ADAA	in-vitro
C/C=C/C=C/C=C/C(=O)O	1733900	IAAPVNQZSBLWKH-ICDJNDDTSA-N	138.166	1.760	0	50	ADAA	biogenic,in-vitro
CC[C@@H](C)CCC(=O)O	1767965	DIVCBWJKVSFZKJ-ZCFIWIBFSA-N	130.187	1.897	0	50	ADAA	in-vitro
CC1(CCO)CC1	1769410	FDVDMIVJLUCMSF-UHFFFAOYSA-N	100.161	1.169	0	50	ADAA	in-vitro
OCc1cc(-c2cccs2)on1	2506138	HUAGDHXVPCSWLD-UHFFFAOYSA-N	181.216	1.895	0	50	ADAA	in-vitro
O=c1cccc(Cl)o1	2548333	XKFPZGLJYHAVTB-UHFFFAOYSA-N	130.530	1.293	0	50	ADAA	
CCOc1ccc([C@H](N)C(=O)O)cc1	2567162	YUWLNORTZKHHKI-VIFPVBQESA-N	195.218	1.170	0	50	ADAA	in-vitro
Nc1ccc(Cl)c(O)c1	2567235	JSCNCRWPXOTDDZ-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12	8613490	FKZJBAXKHJIQDU-HOTMZDKISA-N	152.237	1.803	0	50	ADAA	
Cc1nc(C(F)(F)F)ccc1N	13207738	FUJKUIAVFVGTGS-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCCN2CCCC[C@H]12	19089445	ZYQJGZAVMHNFNY-RKDXNWHRSA-N	183.251	1.336	0	50	ADAA	biogenic,in-vitro
NC(=S)CC(F)(F)F	19264935	MOHVUNKPSQGYFW-UHFFFAOYSA-N	143.133	1.225	0	50	ADAA	in-vitro
N[C@H]1CCNc2ccccc21	20972593	UZAOPTDGCXICDB-QMMMGPOBSA-N	148.209	1.502	0	50	ADAA	in-vitro
OCc1ccc2c(c1)CC2	22013201	JJVAJBCHJBHRNT-UHFFFAOYSA-N	134.178	1.278	0	50	ADAA	
C1S[C@H]2CS[C@@H]3CS[C@@H]1N23	71774271	DWPKOYWBTAODAY-HCWXCVPCSA-N	191.346	1.507	0	50	ADAA	
CC(C)(C)c1cc(=O)[nH]c2ccnn12	129033653	KWDVMURQAMAIGQ-UHFFFAOYSA-N	191.234	1.320	0	50	ADAA	
COC(=O)[C@H](C)P(=O)(OC)OC	137302493	STYUEUAAPQZSTL-YFKPBYRVSA-N	196.139	1.034	0	50	ADAA	in-vitro
O=Cc1c(C(F)(F)F)cc[nH]c1=O	144036129	INAAHHMRUUIRNO-UHFFFAOYSA-N	191.108	1.206	0	50	ADAA	
CN(C)[C@@H]1CCC=CCC[C@H]1O	205886613	PCYULBQAZMOGHN-NXEZZACHSA-N	169.268	1.408	0	50	ADAA	
NC[C@@H]1CC[C@H](C2CCCCC2)NC1	212756358	YBWVNNXRLYRNLV-CMPLNLGQSA-N	196.338	1.894	0	50	ADAA	
NC(=O)c1cccc(-c2ccncc2)n1	223503182	FBTCNQKEBRUJGA-UHFFFAOYSA-N	199.213	1.243	0	50	ADAA	
Nc1cc(F)cc(C(F)(F)F)n1	238683768	JTWQZCJDENRMKM-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
c1cnc2c(c1)C1(CCOCC1)CN2	521396000	BLYYEQOCFASGHS-UHFFFAOYSA-N	190.246	1.555	0	50	ADAA	
Oc1cnc2cc(Cl)cnc2c1	584907077	QCHHXWBTMJUGJQ-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
O=C1O[C@H]2CCCC[C@@H]2O1	74647	WQVFVJFUDNRICW-WDSKDSINSA-N	142.154	1.464	0	50	ADAA	
Nc1cccc2[nH]cnc12	112552	NZJKEQFPRPAEPO-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)O)cc1	120469	SHSGDXCJYVZFTP-UHFFFAOYSA-N	166.176	1.784	0	50	ADAA	in-vitro
Cc1ccc(NC(=S)NN)cc1	164193	IEAWRKQVDLFINI-UHFFFAOYSA-N	181.264	1.155	0	50	ADAA	in-vitro
O=C(O)/C=C/c1cccc(C(=O)O)c1	193177	KLWPBEWWHJTYDC-SNAWJCMRSA-N	192.170	1.483	0	50	ADAA	in-vitro
O=Cc1ccc(C=O)cc1	1729595	KUCOHFSKRZZVRO-UHFFFAOYSA-N	134.134	1.312	0	50	ADAA	in-vitro
CC(=O)CC(=O)N[C@@H](C)CCC(C)C	1736685	NDOJWLCHAUMMPF-VIFPVBQESA-N	199.294	1.906	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)o1	2528629	XBYZJUMTKHUJIY-UHFFFAOYSA-N	140.138	1.375	0	50	ADAA	in-vitro
Cc1c(Cl)cnn1CCC(=O)O	2549487	VCKABMDGGVYSJS-UHFFFAOYSA-N	188.614	1.320	0	50	ADAA	in-vitro
CC(=O)c1c(C)nn(C)c1C	2565667	RRRUNQHYQYTSHH-UHFFFAOYSA-N	152.197	1.240	0	50	ADAA	in-vitro
COc1cc(C=O)c(O)cc1C	4290753	JFQPXBDVPFBIFF-UHFFFAOYSA-N	166.176	1.522	0	50	ADAA	
Cc1nnc(-c2ccncc2)nc1C	4745215	GMJLTZBWZUYHCJ-UHFFFAOYSA-N	186.218	1.550	0	50	ADAA	
C[C@@H](CO)CN1CCCCC1	5751377	OYKSDWPYPAQPRX-SECBINFHSA-N	157.257	1.101	0	50	ADAA	in-vitro
Oc1ccccc1C1CCNCC1	11114520	FEKPQWCDELSHHJ-UHFFFAOYSA-N	177.247	1.859	0	50	ADAA	
CC(C)c1noc([C@@H]2CCCNC2)n1	12359809	RQHLIISYGVVOMZ-MRVPVSSYSA-N	195.266	1.660	0	50	ADAA	
CCNC(=O)c1ccc(C)c(N)c1	19092860	XPBQHLXMYVRYSO-UHFFFAOYSA-N	178.235	1.327	0	50	ADAA	in-vitro
COc1nc(C)c(C(=O)O)s1	19093085	NNMGTKSNBXYSER-UHFFFAOYSA-N	173.193	1.158	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C)ccc1N	20429564	OROMVXLWBWNXIW-UHFFFAOYSA-N	179.219	1.754	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCN(C(C)=O)CC1	23281818	XSXUTVWZTNHIBH-ONNFQVAWSA-N	196.294	1.117	0	50	ADAA	
COc1ccc([C@H](C)O)c(F)c1	37180216	SPUCRPMJCHQPRC-LURJTMIESA-N	170.183	1.888	0	50	ADAA	in-vitro
CC(C)C[C@@H](N)C(F)(F)F	39135227	GAIOQBNXIHMNHE-RXMQYKEDSA-N	155.163	1.922	0	50	ADAA	
F[C@@H]1CCCCNC1	47845078	KXEWKVSEVOAHDZ-ZCFIWIBFSA-N	117.167	1.098	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)c(C=O)c1	91305382	NTQXOXZCWHKHOA-UHFFFAOYSA-N	194.186	1.294	0	50	ADAA	
O=C1OCC(=O)[C@]2(C[C@H]3CC[C@H]2C3)O1	101083629	IBHNIJGJBPTHLL-MHYGZLNHSA-N	196.202	1.281	0	50	ADAA	
OCc1ccc(F)c(O)c1	117630688	QRWJQHWUNWDKIJ-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	in-vitro
CC(C)C[C@@H]1COCC[C@@H]1O	232624139	NQUVYJCQYSHIJD-BDAKNGLRSA-N	158.241	1.430	0	50	ADAA	
O=C1C[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1	1775956225	DBTUAUXFWKUZEM-BZNPZCIMSA-N	152.193	1.143	0	50	ADAA	
Cc1ccc(N)cc1N(C)C	366316	BZFRCCRHMACPGO-UHFFFAOYSA-N	150.225	1.643	0	50	ADAA	in-vitro
Cn1ncc(-c2ccccc2)c1N	2548142	FPQCXVQVDKKHAD-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	
Oc1cccc(OC(F)F)c1	2560136	NETVQEPAYWXLPM-UHFFFAOYSA-N	160.119	1.994	0	50	ADAA	in-vitro
CC(=O)Nc1cccnc1Cl	3130108	KWZIDENWDCKKPW-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	in-vitro
Cc1ccnc(C[C@@H]2CCCN2)c1	3732475	REMFKLANAHEYJF-JTQLQIEISA-N	176.263	1.685	0	50	ADAA	in-vitro
Cn1nc2ccccc2c1C(=O)O	3880872	ABRISPFTOZIXMP-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	4277028	RMAZRAQKPTXZNL-CSMHCCOUSA-N	152.193	1.372	0	50	ADAA	
CN(N=O)c1ccccc1	4352943	MAXCWSIJKVASQC-UHFFFAOYSA-N	136.154	1.804	0	50	ADAA	in-vitro
CN1C[C@H](N(C)C)CCC/C=C\C1=O	4973121	QOWWLQWXJMZYGB-BJPMOSCESA-N	196.294	1.115	0	50	ADAA	
c1cc(CN2CCCC2)ccn1	4981836	HFPXKSASPJFSOR-UHFFFAOYSA-N	162.236	1.677	0	50	ADAA	
Clc1cccn2cnnc12	5430545	OOHXKDTZOJELHU-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
O=C1CC[C@H](c2ccccc2)CN1	6252467	KNYJDLYSXYMKTA-JTQLQIEISA-N	175.231	1.680	0	50	ADAA	in-vitro
O[C@H]1CCCC[C@@H]1F	15442006	LMYKFDDTPIOYQV-WDSKDSINSA-N	118.151	1.259	0	50	ADAA	in-vitro
COc1ccccc1OC1CNC1	19091806	HRDPFVMOJROTAD-UHFFFAOYSA-N	179.219	1.046	0	50	ADAA	
CC[C@H](C(=O)O)n1cccc1	19092757	BAAAPDYRIGZLBL-SSDOTTSWSA-N	153.181	1.524	0	50	ADAA	in-vitro
CCc1ccc(CNN)cc1	19163380	YUBWRJFBZNBNKZ-UHFFFAOYSA-N	150.225	1.212	0	50	ADAA	in-vitro
NNCc1cccc(Cl)c1	19169165	LZWGHTUFBHAOHN-UHFFFAOYSA-N	156.616	1.303	0	50	ADAA	in-vitro
CCCCNc1ncccc1N	20278612	NQPVPVUORROSIB-UHFFFAOYSA-N	165.240	1.876	0	50	ADAA	
O=NN1CCCCCC1	25695604	UZMVSVHUTOAPTD-UHFFFAOYSA-N	128.175	1.544	0	50	ADAA	
CCc1ccnc(Cl)n1	34743700	QHIVQBQKAWDOCN-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1CCCC[C@H]1N	39084660	HFRHUFPCVALQOE-DTWKUNHWSA-N	199.294	1.846	0	50	ADAA	
CC(C)C[C@H](N)C(F)(F)F	39135226	GAIOQBNXIHMNHE-YFKPBYRVSA-N	155.163	1.922	0	50	ADAA	
CCC[C@@H]1CCC(=O)[C@@H](C(=O)OC)C1	86657926	OWTWXGYCSWZKFL-BDAKNGLRSA-N	198.262	1.945	0	50	ADAA	
CCOC(=O)C[C@](C)(N)CC(C)C	86851672	XQLLUBIIPIDZQJ-SNVBAGLBSA-N	187.283	1.703	0	50	ADAA	
CC(=O)O[C@H]1CCc2cccnc21	90760298	OBVUPALDLPJGQG-VIFPVBQESA-N	177.203	1.632	0	50	ADAA	in-vitro
C[C@@H](F)c1cc(N)n[nH]1	95644386	FARUXUWYPBJAIM-GSVOUGTGSA-N	129.138	1.022	0	50	ADAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1NC=O	104109664	HVSTUUCJOJNKOK-CIUDSAMLSA-N	167.252	1.557	0	50	ADAA	
O=C1CCC2(CCNCC2)C1	166959257	ZWCVKPZAXXWBHU-UHFFFAOYSA-N	153.225	1.109	0	50	ADAA	
CCOC(=O)CCC1CC(=O)C1	168208618	BTDQXRFPXRGREK-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	196532629	FKZJBAXKHJIQDU-GRDBIXFFSA-N	152.237	1.803	0	50	ADAA	
O=C(O)C[C@@H]1CCNCCC1(F)F	214710840	CXPFAFDQLBAFHM-LURJTMIESA-N	193.193	1.096	0	50	ADAA	
O=C1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@@H]2[C@@H]5[C@@H]14	238855437	RTSFHXAJUWXVQZ-XQYBRHQGSA-N	160.216	1.333	0	50	ADAA	
N[C@H]1[C@@H]2c3cccc(Cl)c3C[C@H]21	521398821	GAZUXWZBUWKWSE-SZEHBUNVSA-N	179.650	1.937	0	50	ADAA	in-vitro
N=C(N)c1ccc(C(F)(F)F)cn1	124345	DNYOORVOOFXTAT-UHFFFAOYSA-N	189.140	1.384	0	50	ADAA	in-vitro
CCC1(C)OCCO1	389624	UPZFLZYXYGBAPL-UHFFFAOYSA-N	116.160	1.159	0	50	ADAA	
CN[C@@H](C)C(=O)c1ccccc1	403054	LPLLVINFLBSFRP-QMMMGPOBSA-N	163.220	1.477	0	50	ADAA	world
CCOC(=O)CNCc1ccccc1	404300	ULOLIZHBYWAICY-UHFFFAOYSA-N	193.246	1.339	0	50	ADAA	in-vitro
OCc1nc(Cl)ccc1F	2539929	IQPSSGNHEBPQRF-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	
COC(=O)c1nc(N)sc1Cl	2563682	DSKPRYNHCJJKAE-UHFFFAOYSA-N	192.627	1.165	0	50	ADAA	in-vitro
CCNCc1ccc(OC)cc1OC	2903136	ZHSIYZDPCFMJGZ-UHFFFAOYSA-N	195.262	1.813	0	50	ADAA	in-vitro
CC(C)(CO)[C@H](O)c1ccncc1	3124730	XPDJJCYEVIOFLR-SECBINFHSA-N	181.235	1.134	0	50	ADAA	
C[C@H]1CCCCN1c1nnc(N)s1	3913698	SUEKEBZZJTVYHM-LURJTMIESA-N	198.295	1.499	0	50	ADAA	
Nc1nc2c(s1)CCCC2	4036705	SMWAOXCEPHEGFV-UHFFFAOYSA-N	154.238	1.604	0	50	ADAA	in-vitro
CN1C(=O)COc2ccccc21	4426104	DBJMEBUKQVZWMD-UHFFFAOYSA-N	163.176	1.042	0	50	ADAA	in-vitro
O=C(O)C(=O)c1c[nH]c2ccccc12	4528669	DWLVFWDCSFTDOD-UHFFFAOYSA-N	189.170	1.435	0	50	ADAA	in-vitro
CNC(=O)c1c(F)cccc1F	6792448	CPTKLNRTRAMDEN-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	
C[C@@H](N)Cc1ccsc1	19088288	RTEQDZAVAQTCOK-ZCFIWIBFSA-N	141.239	1.638	0	50	ADAA	in-vitro
Brc1cccc2ncnn12	30677880	FTRKHVUBTUHSQK-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
Cc1cc(Cl)c(N)cc1O	34380659	WDQMXRWYXILWPT-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	
CCOC(=O)C[C@@H](C)N(C)CC	34925154	HUBXCNHHVREQJA-MRVPVSSYSA-N	173.256	1.280	0	50	ADAA	
CNC[C@@H](O)c1ccc(F)c(F)c1	37871882	JYGAKLIZCLELQR-SECBINFHSA-N	187.189	1.218	0	50	ADAA	
Oc1ncnc2ccc(Cl)nc12	39147993	YAALXPGJSHTRFX-UHFFFAOYSA-N	181.582	1.384	0	50	ADAA	in-vitro
C[C@H](CO)N1Cc2ccccc2C1	41199859	PAFZOKJWXPORCM-SECBINFHSA-N	177.247	1.383	0	50	ADAA	
C[C@@]1(C(=O)O)C[C@H]2CCCC[C@@H]2N1	44138585	WBAFZRWAQJBNFG-WEDXCCLWSA-N	183.251	1.382	0	50	ADAA	in-vitro
Cc1nc2cccc(O)c2[nH]1	76209601	HLPAESMITTURFN-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	
COC(=O)CC(C)(F)F	95147678	WALSLQZTQAFCSA-UHFFFAOYSA-N	138.113	1.205	0	50	ADAA	
O=C1C=C(O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C12CC2	104298097	CMURMPKZONMJOW-QPYBSBGSSA-N	188.226	1.839	0	50	ADAA	
O[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21	104311833	QIBGUXADVFUERT-WLRJLXCNSA-N	152.237	1.803	0	50	ADAA	
CCOC(=O)c1nccn1CC	147615271	JLNZRIDJFKOMSD-UHFFFAOYSA-N	168.196	1.080	0	50	ADAA	
FC(F)C[C@H]1CCNC1	158272764	FEKPQSLPXNUZCV-RXMQYKEDSA-N	135.157	1.251	0	50	ADAA	
Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2	170620286	AFGNXUOPHQALPJ-ZJUUUORDSA-N	189.262	1.328	0	50	ADAA	in-vitro
COc1cc(C)ncc1C=O	203114429	RSOXCXIPROGZSJ-UHFFFAOYSA-N	151.165	1.211	0	50	ADAA	
CCOC(=O)c1cccnc1C(C)=O	219705583	RIQXKNANXXJUHS-UHFFFAOYSA-N	193.202	1.461	0	50	ADAA	in-vitro
Cc1nn(C(=O)OC(C)(C)C)cc1O	238509338	YEESJLLYIOGDSB-UHFFFAOYSA-N	198.222	1.680	0	50	ADAA	
NC(=O)c1ccc2c(c1)[C@@H]1C[C@@H]3[C@H]2[C@@H]31	247710138	IPOLIFSEIXTGBB-ZRUFSTJUSA-N	185.226	1.616	0	50	ADAA	
CC(=O)OC[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	253490542	JCEUPGJHGJZUHO-DJDLSKLQSA-N	190.242	1.307	0	50	ADAA	
Cc1cc(C)oc(=O)c1	157749	IXYLIUKQQQXXON-UHFFFAOYSA-N	124.139	1.257	0	50	ADAA	
O=C(O)c1ccc(N2CCCC2)nc1	170112	LURIZRKTAXJRKU-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
CCO[C@H]1CCCO1	407007	JQYYUWHWGCJWTN-ZCFIWIBFSA-N	116.160	1.159	0	50	ADAA	
CCOC(=O)[C@@H](C(C)=O)C(C)C	1561852	DMIFFKCVURTPTG-MRVPVSSYSA-N	172.224	1.411	0	50	ADAA	
CC(=O)Oc1ccccc1C=O	1672090	JWSIJFDOWHFZTK-UHFFFAOYSA-N	164.160	1.424	0	50	ADAA	in-vitro
CCn1c(=O)[nH]c2ccccc21	2564009	CXUCKELNYMZTRT-UHFFFAOYSA-N	162.192	1.350	0	50	ADAA	in-vitro
Cc1cc2[nH]c(C(=O)O)cc2o1	4234976	ILLLWINWDFYWES-UHFFFAOYSA-N	165.148	1.768	0	50	ADAA	
O=Cc1scc2c1OCCO2	4277412	GNVXYRDVJKJZTO-UHFFFAOYSA-N	170.189	1.332	0	50	ADAA	in-vitro
Brc1cnccn1	8698473	WGFCNCNTGOFBBF-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
O=C(O)CC1CCC(O)CC1	12493904	ALTAAUJNHYWOGS-UHFFFAOYSA-N	158.197	1.012	0	50	ADAA	endogenous,in-man
O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21	17284047	FKZJBAXKHJIQDU-JDDHQFAOSA-N	152.237	1.803	0	50	ADAA	
CN(C)c1cccc(Cl)c1CN	20469753	XNQGOPZRWXINFY-UHFFFAOYSA-N	184.670	1.865	0	50	ADAA	
Nc1nc(-c2ccccn2)ns1	29412870	UIJGGAZDQUJDGK-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	in-vitro
O=C(Cc1ccccn1)C1CC1	32240263	MBPIDEXJDRYAKY-UHFFFAOYSA-N	161.204	1.603	0	50	ADAA	
COC1=N[C@@H](C)CCCC1	39212407	AIIZTMVEDWKDQE-ZETCQYMHSA-N	141.214	1.994	0	50	ADAA	
OC[C@H]1CCCCC[C@H]1CO	43761906	MURSOCNFPSTUMN-DTORHVGOSA-N	158.241	1.168	0	50	ADAA	
CC1(C)CCC(=O)[C@@H]2O[C@@H]21	44495142	FUQGQRHDOMRUAA-BQBZGAKWSA-N	140.182	1.143	0	50	ADAA	
C1=CC[C@H]2C[C@H]2C1	71785583	JBFDZEJAJZJORO-KNVOCYPGSA-N	94.157	1.973	0	50	ADAA	
CC1=C[C@@H](C)C(=O)N(CCO)C(C)=C1	71787000	CGOBIORDBRZDMB-SECBINFHSA-N	195.262	1.307	0	50	ADAA	
O=C(O)c1cnc2ccc(O)cc2c1	83277223	OKIIDYYKVMNMGL-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
C[C@H]1CNC2(CCC2)C1	95835797	IIQIKRQMNFHIFL-SSDOTTSWSA-N	125.215	1.539	0	50	ADAA	in-vitro
NC[C@@H]1C[C@H]2CC[C@H]1C2	100823242	HWMZHVLJBQTGOL-FXQIFTODSA-N	125.215	1.381	0	50	ADAA	in-vitro
CP(C)(=O)c1ccc(N)c(F)c1	116336040	LRMFKTMOONLXRC-UHFFFAOYSA-N	187.154	1.656	0	50	ADAA	
C[C@@H]1CC(=O)Oc2ccc(O)cc21	137234458	OCHBWFJOLRLEGD-ZCFIWIBFSA-N	178.187	1.805	0	50	ADAA	
CCOc1cc(O)cc(C(=O)O)c1	142779753	ZYUUIROABOCYNS-UHFFFAOYSA-N	182.175	1.489	0	50	ADAA	
O=[N+]([O-])/C=C/c1nccs1	149042342	FUXHCHVMMPSEHX-HNQUOIGGSA-N	156.166	1.391	0	50	ADAA	in-vitro
N[C@H]1CCOC12CCCCC2	258627482	XGBIMJZTYGFCRR-QMMMGPOBSA-N	155.241	1.437	0	50	ADAA	
CC(C)=CCn1cc(F)ccc1=O	306752503	AFEXWJFJLZHPMM-UHFFFAOYSA-N	181.210	1.954	0	50	ADAA	
C[C@@H]1C[C@](C)(C(=O)O)CCO1	536955597	ZXTWVDRYEJZPOW-HTRCEHHLSA-N	158.197	1.276	0	50	ADAA	
C1C[C@@H]2CNC[C@H]2[C@@H](N2CCCC2)C1	601014836	YREKLBLLFZUGDS-UTUOFQBUSA-N	194.322	1.470	0	50	ADAA	
N[C@@H](CC(=O)O)c1ccc(Cl)cc1	50679	BXGDBHAMTMMNTO-QMMMGPOBSA-N	199.637	1.815	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\C)N1CCCCC1	63355	YFEMUGMOONPQQT-MDZDMXLPSA-N	197.278	1.939	0	50	ADAA	
CC(C)Oc1cccc(CN)c1	153925	YRNFZPXUBVUYBJ-UHFFFAOYSA-N	165.236	1.933	0	50	ADAA	in-vitro
COc1ccc(F)c(F)c1	409288	DSEVNUCNUTYYHW-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	in-vitro
C1CCCCNCCC1	1620991	NRHDCQLCSOWVTF-UHFFFAOYSA-N	127.231	1.930	0	50	ADAA	in-vitro
Cc1nc(-c2ccccn2)no1	1701347	HIYXDTYFKNXLFO-UHFFFAOYSA-N	161.164	1.440	0	50	ADAA	
O=C(O)[C@H]1CCN1C1CCCC1	2525580	FUCQOVYPBMMTMO-MRVPVSSYSA-N	169.224	1.088	0	50	ADAA	in-vitro
OCc1cnc(Cl)c(Cl)c1	2567286	ZOFUUOULXZPZHP-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
Clc1cn2ccccc2n1	2650735	XDYIGMLMAVDTCE-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	
NC(=O)c1ccc(C(F)(F)F)cn1	4291510	JUNJVRHWOHOSKU-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	
Cc1ccnc(S[C@@H](C)C(=O)O)n1	4384421	QRTAVPJGMHSUIL-LURJTMIESA-N	198.247	1.350	0	50	ADAA	
CC1=NN[C@@H](c2ccco2)C1	5767777	POVUPBQCSNLILG-SSDOTTSWSA-N	150.181	1.690	0	50	ADAA	
O=C(O)COc1ccc(Cl)cc1	8403210	SODPIMGUZLOIPE-UHFFFAOYSA-N	186.594	1.803	0	50	ADAA	in-vitro
Cc1ccc([C@@]2(C)CNCCO2)cc1	11803633	NQYMBSUCKZVKFF-GFCCVEGCSA-N	191.274	1.830	0	50	ADAA	in-vitro
Oc1ccc2[nH]nc(Cl)c2c1	14983643	CJYZFVDFNPTNEB-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
Cc1nc(-c2cccc(N)c2)n[nH]1	19089377	ZULNBCXKBBLYRY-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	in-vitro
CN(C)CCN(C)Cc1ccsc1	19607103	HPPXYFMJZJMLIM-UHFFFAOYSA-N	198.335	1.742	0	50	ADAA	
CC(=O)Nc1ccc([C@H](C)N)cc1	19803053	ZORYGMLNMVLIDS-ZETCQYMHSA-N	178.235	1.665	0	50	ADAA	in-vitro
COC(=O)c1cc(OC)ccc1N	19872876	MOVBJUGHBJJKOW-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
Nc1cccc(-c2ccccn2)n1	34412903	FXVYZSKRRVSINZ-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	
O=c1[nH]c2ccccc2n1C1CC1	37597689	BUPOQYUUGOFEAD-UHFFFAOYSA-N	174.203	1.665	0	50	ADAA	
CC(C)(C)OC(=O)C1CC(=O)C1	38434034	JINYZTGTQXDUQR-UHFFFAOYSA-N	170.208	1.307	0	50	ADAA	in-vitro
Brc1ncnc2cc[nH]c12	40448451	GIEGPOBSICWSPU-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	
CC[C@@H]1C(=O)CC[C@@H](C(=O)O)[C@H]1C	60232313	DQRYHACIWBOXLC-BIIVOSGPSA-N	184.235	1.712	0	50	ADAA	
C[S@](=O)c1ccc(F)cc1F	67801382	XYVKTLXWPAWOKZ-LLVKDONJSA-N	176.187	1.702	0	50	ADAA	
CCOC(=O)c1c(O)c[nH]c1C	100041725	VTIHENAVVVSKEI-UHFFFAOYSA-N	169.180	1.205	0	50	ADAA	
Nc1ncnc2cnc(Cl)cc12	116591292	QHJNXFUNGGUIDH-UHFFFAOYSA-N	180.598	1.260	0	50	ADAA	
FC(F)C[C@@H]1CCCNC1	134201292	BOVRMIHPWXWIGO-LURJTMIESA-N	149.184	1.641	0	50	ADAA	
C[Si](C)(C)[C@]1(O)CCCC[C@H]1O	169950687	JRLPOENERKAGHC-RKDXNWHRSA-N	188.343	1.530	0	50	ADAA	
CO[C@H]1[C@H]2[C@@H]3CC[C@@H]1[C@H]23	216371624	FHIABXPXLBEDQS-UIAUGNHASA-N	124.183	1.287	0	50	ADAA	
C=CC(=O)N1CC[C@H](C)[C@H](OC)C1	230234106	CEKIURLMIFRADG-DTWKUNHWSA-N	183.251	1.056	0	50	ADAA	
C[C@H]1CCCCN1[C@H]1CCCNC1	248095326	XLGDVRUTJTXZGE-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	
CCNC(=O)c1cc(O)ccc1F	261494374	VZKZTCOBXTWHIK-UHFFFAOYSA-N	183.182	1.281	0	50	ADAA	
Cn1ccc2ccnc(C(=O)O)c21	950756025	BLROMCRVZHKANM-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	
C[C@@]1(CO)CNc2ccccc2C1	1535647635	WOVJCJBYVTTWPL-NSHDSACASA-N	177.247	1.653	0	50	ADAA	
O=C(c1ncc[nH]1)c1cccs1	146169	GKSXJMYKQBIOCE-UHFFFAOYSA-N	178.216	1.702	0	50	ADAA	in-vitro
Cn1ncc(Cl)c(Cl)c1=O	153064	ACKBTCUMGAHRIE-UHFFFAOYSA-N	179.006	1.087	0	50	ADAA	
O=C(Nc1ccncc1)c1ccco1	368326	JLKFGTFHSHRBGZ-UHFFFAOYSA-N	188.186	1.927	0	50	ADAA	
COC(=O)C(=O)c1ccc(Cl)cc1	3080827	XPBYSJXJFOJSBR-UHFFFAOYSA-N	198.605	1.696	0	50	ADAA	in-vitro
NCc1ccnc(Cl)c1	4072644	GGHCWJWUOSNCSK-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
C[C@@H]1NCC[C@]2(O)CCCC[C@H]12	6008140	LVDLOGDWSPRQQJ-IVZWLZJFSA-N	169.268	1.290	0	50	ADAA	
Nc1cc(Cl)cnc1F	8698192	GXCDEVYNVSPBLL-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
Cc1n[nH]c(=O)c2ccccc12	11025508	QRNVHFPDZAZUGX-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
Nc1ccc(N2CCCC2)cn1	12899510	JPBRHMIVZVUWCZ-UHFFFAOYSA-N	163.224	1.264	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(Cl)nc1	16576881	BPMBBXCPGAFTCX-UHFFFAOYSA-N	184.626	1.437	0	50	ADAA	in-vitro
COc1ccccc1S	19735100	DSCJETUEDFKYGN-UHFFFAOYSA-N	140.207	1.984	0	50	ADAA	endogenous,in-man
c1cc2c(cn1)CCCO2	24190204	PXFXRVCGZAGBRR-UHFFFAOYSA-N	135.166	1.407	0	50	ADAA	in-vitro
O[C@H](c1ccccc1)C(F)F	39348691	XOYZGEQHDLLDHZ-SSDOTTSWSA-N	158.147	1.985	0	50	ADAA	in-vitro
C1C[C@H](C2CC2)CN1	51690994	DIPYDHCEOYPCTC-ZETCQYMHSA-N	111.188	1.006	0	50	ADAA	in-vitro
O=C(O)c1cnc(Cl)c(Cl)n1	59750170	VVZNBAQAYLMLGO-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	
O=C1COc2cnc(Cl)cc2N1	82048639	AXIRKBTWESOEDK-UHFFFAOYSA-N	184.582	1.066	0	50	ADAA	in-vitro
Cc1n[nH]c2cc(N)cc(F)c12	95629890	WIUGHILVJVXZDR-UHFFFAOYSA-N	165.171	1.593	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)cc(C)n1	98175526	KAQXLVOZAVBDRT-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	
F[C@H]1CCNCCC1(F)F	110915954	GCOKDTWCUXXFFE-YFKPBYRVSA-N	153.147	1.343	0	50	ADAA	
O[C@H]1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	135740200	SIRXYHBXRXZGJQ-WYCDGMCDSA-N	148.205	1.355	0	50	ADAA	
Cc1cc(N)ccc1OCCF	148837390	IUGZUSIUVLBTMY-UHFFFAOYSA-N	169.199	1.926	0	50	ADAA	
C[C@]12CCNC[C@@H]1C2(F)F	238854088	MRRJNXMDOXBSNV-WDSKDSINSA-N	147.168	1.251	0	50	ADAA	in-vitro
C[C@H]1[C@H](C)CCC[C@H]1NC(N)=O	238856688	WVDAOVXMPOTUJD-GJMOJQLCSA-N	170.256	1.479	0	50	ADAA	
CCC(F)(CC)C(=O)OC	252479383	BDYQZQAUYXYCJC-UHFFFAOYSA-N	148.177	1.688	0	50	ADAA	
Nc1ccncc1OC(F)F	255187343	CWGTZLVWIZHUBG-UHFFFAOYSA-N	160.123	1.265	0	50	ADAA	
CC1CC(NC(=O)CC(F)(F)F)C1	307300885	STTAYVPVCRINMK-UHFFFAOYSA-N	195.184	1.854	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]1C1CCOCC1	1335867101	PLQIVBIAKQITAX-VHSXEESVSA-N	195.262	1.104	0	50	ADAA	
N=C(N)c1cccc(C2OCCO2)c1	1857783857	AZPBGKLAUGOSOM-UHFFFAOYSA-N	192.218	1.016	0	50	ADAA	
Cc1cccc(C)c1NN	91946	CCHJMGDYNLOYKM-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CCCn1ncc(C=O)c1C	895957	AUAXPAUSORRXAT-UHFFFAOYSA-N	152.197	1.414	0	50	ADAA	in-vitro
c1ccn(-c2cnccn2)c1	1393921	WWQUVXJLPCHNMM-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	in-vitro
c1ccc(CCC2OCCO2)cc1	1595722	LEBHHJDUAJKLKG-UHFFFAOYSA-N	178.231	1.992	0	50	ADAA	
O=C1CC2(CCCCC2)CN1	1845277	JAWPQJDOQPSNIQ-UHFFFAOYSA-N	153.225	1.457	0	50	ADAA	in-vitro
CCOC(=O)c1ccccc1OC	2560581	FNODWEPAWIJGPM-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	
Cc1cc(C)c2ccc[n+]([O-])c2c1O	2897629	PPWPWKBMHHTYNV-UHFFFAOYSA-N	189.214	1.796	0	50	ADAA	
O=C(O)[C@@H]1CC=CCC1	4202671	VUSWCWPCANWBFG-ZCFIWIBFSA-N	126.155	1.427	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1Cc2ccccc2CN1	4240519	QYYIBCOJRFOBDJ-JTQLQIEISA-N	191.230	1.176	0	50	ADAA	in-vitro
CC(C)c1ncc(C=O)cn1	4487044	ZXPVVKXNLOGLGN-UHFFFAOYSA-N	150.181	1.413	0	50	ADAA	in-vitro
CC(=O)c1cccc(N(C)C(C)=O)c1	16123524	FTTSEBPNAOFITJ-UHFFFAOYSA-N	191.230	1.872	0	50	ADAA	in-vitro
CCc1cccc(C(=O)O)n1	26898879	PKCFVDRVMFLUJV-UHFFFAOYSA-N	151.165	1.342	0	50	ADAA	in-vitro
OCC(F)(F)c1ccccn1	35570136	RTZZBUQTHNQTSR-UHFFFAOYSA-N	159.135	1.166	0	50	ADAA	in-vitro
O=c1ccc(-c2ccccn2)c[nH]1	38416056	NHWKTZWOSIVHOL-UHFFFAOYSA-N	172.187	1.437	0	50	ADAA	
CC(=O)NCc1ccc(F)cc1F	70225865	NJVNSKAXUISGSQ-UHFFFAOYSA-N	185.173	1.601	0	50	ADAA	
CCCCNC1CCN(C)CC1	95188435	XUTYYTFCEDKHFQ-UHFFFAOYSA-N	170.300	1.470	0	50	ADAA	
O=C1C[C@@H](c2ccccc2Cl)NN1	221248813	MWAPSVGGBJTGAP-QMMMGPOBSA-N	196.637	1.406	0	50	ADAA	
N[C@@H](c1ccns1)C1(O)CCC1	958528529	PTZLIUNFNUCRHE-ZETCQYMHSA-N	184.264	1.058	0	50	ADAA	
CC1=C(C(=O)O)SCCO1	135670	JMKSQPHJYIHKQU-UHFFFAOYSA-N	160.194	1.066	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@@H]1COCO[C@@H]21	225830	CZSXBBWOROMVEW-MWLCHTKSSA-N	176.215	1.904	0	50	ADAA	
Cc1n[nH]c2ccccc12	337341	FWOPJXVQGMZKEP-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
C1CO[C@H](CNCC2CC2)C1	588315	DMMCSRZAOOXDCN-VIFPVBQESA-N	155.241	1.165	0	50	ADAA	in-vitro
CN1CCc2ccccc2C1	1999670	KYXSVGVQGFPNRQ-UHFFFAOYSA-N	147.221	1.675	0	50	ADAA	in-vitro
COC(=O)C(F)(F)C(F)(F)F	2040697	JMKJCPUVEMZGEC-UHFFFAOYSA-N	178.056	1.357	0	50	ADAA	
Cc1ccn(C(F)F)n1	2536621	AEJSDPLGJZFJRT-UHFFFAOYSA-N	132.113	1.587	0	50	ADAA	in-vitro
CCC[C@H](N)C(=O)OC(C)(C)C	2556634	SGGQAQREPOYSME-ZETCQYMHSA-N	173.256	1.456	0	50	ADAA	in-vitro
Cc1ccccc1Cn1cnc(N)n1	2558433	OVXMGVHCYCVRGA-UHFFFAOYSA-N	188.234	1.217	0	50	ADAA	in-vitro
O=C(O)Cc1c[nH]c2cc(F)ccc12	2572396	OOEZASHYQRURRT-UHFFFAOYSA-N	193.177	1.934	0	50	ADAA	in-vitro
CCc1nccs1	2575200	CGZDWVZMOMDGBN-UHFFFAOYSA-N	113.185	1.706	0	50	ADAA	endogenous,in-man
N[C@H]1CSc2ccccc2C1	2599307	HMJPRXLPAGOYFX-MRVPVSSYSA-N	165.261	1.662	0	50	ADAA	in-vitro
CN1CCC[C@@H]1[C@@H]1CCCNC1	4353089	BPOJUAZWENUSBT-NXEZZACHSA-N	168.284	1.080	0	50	ADAA	
O=C1CC2(CCCCC2)CC(=O)N1	4577858	FNIPRNMPSXNBDI-UHFFFAOYSA-N	181.235	1.374	0	50	ADAA	in-vitro
Cc1ccc(-c2c[nH]nc2N)cc1	12404893	VNDBRCBZFIAMRE-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
O=C1OC[C@@H](C(F)(F)F)O1	14611453	GKZFQPGIDVGTLZ-REOHCLBHSA-N	156.059	1.084	0	50	ADAA	in-vitro
OC[C@@H]1CCCCCC[C@H]1O	34303160	FIIMYZAPDBDGHR-DTWKUNHWSA-N	158.241	1.310	0	50	ADAA	
CN(CCN)C1CCCCC1	38340220	FNZNHTIBNDAHFH-UHFFFAOYSA-N	156.273	1.210	0	50	ADAA	in-vitro
CCCN1CCC(CC(=N)N)CC1	40449698	ZYAFJYNZOJJOSE-UHFFFAOYSA-N	183.299	1.434	0	50	ADAA	
Nc1cc(Cl)c2cc[nH]c2n1	44700196	MAFCXVAJLGPFLY-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Nc1ncc(F)cc1Cl	91301654	HVVNWZGOQUAJAD-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
C#Cc1cc(F)cc(C(=O)O)c1	166387090	SIGFEGISIFRQDE-UHFFFAOYSA-N	164.135	1.505	0	50	ADAA	
Oc1ccnn2cccc12	167868490	XIAMDUYOECNLIE-UHFFFAOYSA-N	134.138	1.040	0	50	ADAA	
C/C(=C/CO)[Si](C)(C)C	196083187	GKOGHVIVVDWESU-ALCCZGGFSA-N	144.290	1.802	0	50	ADAA	
CC(C)(C)[C@]1(O)[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]2[C@@H]5[C@@H]41	248203801	YHCNIBGGWAFKQP-WFCFPWQQSA-N	190.286	1.761	0	50	ADAA	
CCn1c(N)nc2c1CCCC2	306346282	QYNHTEBACFFSLM-UHFFFAOYSA-N	165.240	1.364	0	50	ADAA	
CC1=C(c2ccncc2)CNCC1	307161864	KWSDUSCOEXCNDA-UHFFFAOYSA-N	174.247	1.848	0	50	ADAA	
OC[C@H](O)c1ccc2ccccc2c1	403247	QFNOPZNUHSDHKZ-LBPRGKRZSA-N	188.226	1.866	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@@H](O)[C@H](N)CCO2	1560554	ZGNVTNRACNXYEB-MWLCHTKSSA-N	193.246	1.138	0	50	ADAA	
Cc1cccc(OCCO)c1	1605529	FDBXUXVQIOQYIX-UHFFFAOYSA-N	152.193	1.366	0	50	ADAA	in-vitro
CC[C@H](C)C[C@@H](C)O	2168952	KZUBXUKRWLMPIO-NKWVEPMBSA-N	116.204	1.803	0	50	ADAA	
CCCn1ccc(C=O)n1	2538042	XNRQWOQUTNBRGZ-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
OCc1cccnc1N1CCCC1	2548378	MMQDGAPSSLJMEW-UHFFFAOYSA-N	178.235	1.174	0	50	ADAA	in-vitro
Cc1ccc(F)cc1C=O	2581177	MBOXPKNOGZJXPK-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
CC1(C)CC(C(=O)O)C1	3607853	UWOAWSLEKWLDNR-UHFFFAOYSA-N	128.171	1.507	0	50	ADAA	in-vitro
NC[C@@H]1CCN(Cc2ccccc2)C1	4203928	SUAKIVNGQVUKJA-LBPRGKRZSA-N	190.290	1.467	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C(Cl)=NO[C@@H]1C	4557373	OJAVUYLEOCSCSU-RFZPGFLSSA-N	191.614	1.137	0	50	ADAA	
C[C@@H]1Oc2ccccc2C[C@H]1N(C)C	4626703	FDJAKSHVOONYHX-GXSJLCMTSA-N	191.274	1.940	0	50	ADAA	in-man
CC(=O)[C@H](C)CCC(=O)O	4794106	IEHMHYAHHVRZIF-RXMQYKEDSA-N	144.170	1.076	0	50	ADAA	
c1ccc(C[C@H]2CNCCO2)cc1	6096626	YZFCMGWCEXUGFX-NSHDSACASA-N	177.247	1.218	0	50	ADAA	in-vitro
c1cncc(C2CCNCC2)c1	6276613	BRBPGGIIQVBPSB-UHFFFAOYSA-N	162.236	1.549	0	50	ADAA	
Cn1ccnc1C(=O)c1ccco1	8134855	LTOLEXCOQNYRSH-UHFFFAOYSA-N	176.175	1.244	0	50	ADAA	in-vitro
CC[C@H]1CCCCN1C(=O)CC(C)=O	19093704	HIRLALHAPSIRQO-JTQLQIEISA-N	197.278	1.757	0	50	ADAA	in-vitro
CCOCc1ccc(CN)cc1	20282598	RJZRSTLZBOUGKM-UHFFFAOYSA-N	165.236	1.682	0	50	ADAA	
CC1CCC(NCCN(C)C)CC1	21954302	XWMYGYVKXQZREI-UHFFFAOYSA-N	184.327	1.716	0	50	ADAA	
O=C(O)Cc1ccnc(Cl)c1	21985033	TWVCSTSAZFQBPJ-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
C[C@@H]1COc2ccccc2[C@@H]1O	36489675	PKGYKTZZIIPJSD-GMSGAONNSA-N	164.204	1.749	0	50	ADAA	in-vitro
COC(=O)c1cnc(F)c(Cl)c1	40566593	CBLBXPUJKGKFPQ-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	
O=C(O)c1ccnc(C2CC2)n1	54792749	AWRCBKGYINDHAL-UHFFFAOYSA-N	164.164	1.052	0	50	ADAA	in-vitro
CC1(C)CC(=O)CC[C@H]1C(=O)O	67175832	NZSQDCPBCNZMHB-ZETCQYMHSA-N	170.208	1.466	0	50	ADAA	in-vitro
CO[C@](C)(CN)CCC(C)C	85099844	VVANEUPBXNPQIA-VIFPVBQESA-N	159.273	1.786	0	50	ADAA	
O[C@H]1CC[C@H]1C1CC1	95831328	MWMNUFYGXSZDQB-BQBZGAKWSA-N	112.172	1.167	0	50	ADAA	in-vitro
Cc1cc2nc(N)oc2cc1N	97757424	GKMGJCINBDQDOX-UHFFFAOYSA-N	163.180	1.301	0	50	ADAA	
O=C1N[C@@]23CC=CC[C@]12CCCC3	100970600	FIOCGJCOBITCLG-WDEREUQCSA-N	177.247	1.765	0	50	ADAA	
Fc1ccnc(N2CCSC2)c1	169725406	TUZYJLZYJWKHBF-UHFFFAOYSA-N	184.239	1.731	0	50	ADAA	
C=C[Si](C)(C)c1ccccc1CO	196168860	XKEPMYKIUXSKLD-UHFFFAOYSA-N	192.334	1.820	0	50	ADAA	
FC(F)c1cn[nH]c1	204540547	DVFOWRRDDWWJRU-UHFFFAOYSA-N	118.086	1.347	0	50	ADAA	in-vitro
F[C@@]12CCC[C@@H](CC1)N2	723066763	RILDBKDHYQTPDJ-NKWVEPMBSA-N	129.178	1.588	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@@H](C)[C@H](OC)C1(C)C	952882337	VCBBRNJJDQLGGB-QNSHHTMESA-N	197.278	1.348	0	50	ADAA	
O=Cc1ccn([C@H]2CC2(F)F)n1	1554770520	RTFVCOKLKPRKIY-LURJTMIESA-N	172.134	1.276	0	50	ADAA	
Cc1ccc(NS(C)(=O)=O)c(C)c1	29205	IZBKTZJEEWQUFW-UHFFFAOYSA-N	199.275	1.675	0	50	ADAA	
CC(=O)Nc1c(F)cccc1F	138473	BAFSDKCDEQVQMT-UHFFFAOYSA-N	171.146	1.923	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)=O)ccc1O	157882	XLSMGNNWSRNTIQ-UHFFFAOYSA-N	194.186	1.381	0	50	ADAA	in-vitro
Nc1nc(N2CCCCC2)ncc1F	187062	KAQNJNCWGVBSTN-UHFFFAOYSA-N	196.229	1.188	0	50	ADAA	in-vitro
CC(=O)Nc1c(C)ccc(N)c1C	381908	XBXZREDVMSYCOS-UHFFFAOYSA-N	178.235	1.844	0	50	ADAA	in-vitro
CCOc1ccc(N)cc1N	394768	NQHVJMJEWQQXBS-UHFFFAOYSA-N	152.197	1.250	0	50	ADAA	in-vitro
O=C1NCc2cc3c(cc2N1)OCO3	397628	SZAKIZFRLAFHIE-UHFFFAOYSA-N	192.174	1.050	0	50	ADAA	
O=Cc1cccn1-c1cnccn1	1527337	DIYJUFIGSXUQKY-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
CCCCCC(=N)N	2547304	XZSXCKGIKBUXEN-UHFFFAOYSA-N	114.192	1.503	0	50	ADAA	
O=C(O)CCCC(F)(F)F	2581444	RUEXKRNFAABHHU-UHFFFAOYSA-N	156.103	1.804	0	50	ADAA	
CN(C)c1ccc(CCN)cc1	2598946	BODSPBSIEGRURL-UHFFFAOYSA-N	164.252	1.254	0	50	ADAA	in-vitro
CC(C)C(=O)c1ccccn1	3882847	OPPJOYDMQXHCFS-UHFFFAOYSA-N	149.193	1.920	0	50	ADAA	biogenic,in-vitro
COC(=O)c1cccc(C)c1N	3883428	VSFYTPXXMLJNAU-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	
N[C@H]1CCCCCC[C@@H]1O	5124746	DUJAFYDYPPBLOY-YUMQZZPRSA-N	143.230	1.029	0	50	ADAA	
Fc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1	12955032	AEKYJLHOYOVSKJ-ONGXEEELSA-N	192.237	1.376	0	50	ADAA	
c1cncc(-c2ncc[nH]2)c1	14951295	ZQZJULZPQACTES-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
O=c1cc(O)nc(-c2ccccc2)[nH]1	18189914	WTDXDRUHQKVYKO-UHFFFAOYSA-N	188.186	1.143	0	50	ADAA	in-vitro
c1ccc(CO[C@@H]2CCCNC2)nc1	19089237	MSMROVSZSSGCHL-LLVKDONJSA-N	192.262	1.350	0	50	ADAA	in-vitro
COc1cccc2cn[nH]c12	26894532	QCBANHQTMCETBI-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vivo
CC(C)OCCNCCOC(C)C	34926207	CEPQYWFGSICCKK-UHFFFAOYSA-N	189.299	1.426	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1cccc(F)c1	37992895	RRVAUTPWWWFYQT-QMMMGPOBSA-N	167.227	1.976	0	50	ADAA	in-vitro
CCCc1nc(C(=O)O)c[nH]1	38973004	BSHYBKDYLYQPNC-UHFFFAOYSA-N	154.169	1.060	0	50	ADAA	
COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	39340954	SZSHRSFTBWQNMV-LOKLDPHHSA-N	188.226	1.704	0	50	ADAA	
O=c1cc[nH]c2c(Cl)nccc12	44137967	YWRIBUJMHLNUFK-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
O=C(O)c1cnc(C(F)(F)F)s1	71790045	POPWMBOAMPURLZ-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	in-vitro
COC(=O)c1ccc(C=O)c(F)c1	77020731	GJYBURAJRAHKAW-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
CC(=O)CC(=O)c1ccc(F)cc1	100007650	GEFZIAWNHFKQDM-UHFFFAOYSA-N	180.178	1.988	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](C)[C@@H]1N	104566143	KSGAAWJLYHYMLT-JIGDXULJSA-N	127.231	1.770	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCN[C@H](C(F)(F)F)C1	107464097	XSPFXDQSRCIVGC-UHNVWZDZSA-N	197.156	1.002	0	50	ADAA	
OC1CCC2(CC1)CC2	143741809	JGNHJDIXNUPEFZ-UHFFFAOYSA-N	126.199	1.702	0	50	ADAA	in-vitro
CNCCCCNC[C@H]1C[C@@H]1C	167565451	QRVYPWDPWFXDQE-VHSXEESVSA-N	170.300	1.232	0	50	ADAA	
OCc1cc(F)ncc1C(F)(F)F	238722125	IBKOCVUDJHAHRH-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
C1=C[C@H]2CC[C@H]1[C@@H]1CNC[C@H]12	238856396	VWYRKEFCVJKJCO-XKNYDFJKSA-N	149.237	1.418	0	50	ADAA	
CC(C)n1nccc1[C@H]1C[C@H]1C(=O)O	242522215	IMNOPXLYIQUOMX-JGVFFNPUSA-N	194.234	1.652	0	50	ADAA	
C1[C@@H]2[C@H]3[C@H]4[C@H]1[C@@H]1C[C@H]4[C@H]3[C@@H]21	253588528	GPLOHOZBMBZPHM-RDRUWLKNSA-N	132.206	1.764	0	50	ADAA	
Cc1nc(C)c(F)c(-n2ccnc2)n1	335974015	JTQASOZFAZOLRQ-UHFFFAOYSA-N	192.197	1.418	0	50	ADAA	
NCC12CC(c3ccccc3)(CO1)C2	1875366979	APTXCHXHQBBNNK-UHFFFAOYSA-N	189.258	1.446	0	50	ADAA	
COc1ccc2ccc(=O)oc2c1	391177	LIIALPBMIOVAHH-UHFFFAOYSA-N	176.171	1.802	0	50	ADAA	endogenous,in-man
CCn1nc(C)c(CCC(=O)O)c1C	801576	OZEFTAJPBHIZPZ-UHFFFAOYSA-N	196.250	1.537	0	50	ADAA	in-vitro
O=C1Nc2ccccc2CO1	2019775	SYZIUAAQNFJPJY-UHFFFAOYSA-N	149.149	1.749	0	50	ADAA	in-vitro
CCNC[C@H]1OCCc2ccccc21	2445944	SUSCWFXNCVOWIS-GFCCVEGCSA-N	191.274	1.910	0	50	ADAA	
O=C(O)c1cccc2c1NCCC2	3953327	PLTGFWDGFXPMCJ-UHFFFAOYSA-N	177.203	1.743	0	50	ADAA	in-vitro
N[C@H](C(=O)O)c1cccc(Cl)c1	4203228	MGOUENCSVMAGSE-ZETCQYMHSA-N	185.610	1.424	0	50	ADAA	biogenic,in-vivo
O=[S@@]1CCNc2ccccc21	9596234	ANRVBXAHQOMRFK-NSHDSACASA-N	167.233	1.220	0	50	ADAA	in-vitro
N=C(N)Cc1cccc(Cl)c1	13759266	QJIUAYOJLKQNJV-UHFFFAOYSA-N	168.627	1.818	0	50	ADAA	in-vitro
Cc1cc2cnccc2nc1C(=O)O	15810014	WLYGHDZZQMBISN-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	
Cc1cncc(C)c1C(=O)O	30677810	BFPAYNUFGZDADB-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
OCc1c[nH]c(-c2cccc(F)c2)n1	34180074	NWUCGPRZOIEGOW-UHFFFAOYSA-N	192.193	1.708	0	50	ADAA	
Brc1ccsn1	34529590	OTNWEAKNUYQUKP-UHFFFAOYSA-N	164.027	1.906	0	50	ADAA	in-vitro
CNC(=O)c1cccc(Cl)n1	36047677	PZDCYXWZXSTONB-UHFFFAOYSA-N	170.599	1.095	0	50	ADAA	
COc1cc(C)cc2c1OCCC2=O	36928518	JYUOURGVKXGUKG-UHFFFAOYSA-N	192.214	1.969	0	50	ADAA	in-vitro
CC(=O)[C@H](CC(C)C)CN(C)C	71257435	QCDJYGZCMGEQNF-SNVBAGLBSA-N	171.284	1.799	0	50	ADAA	in-vitro
NC[C@@H]1C[C@@H]2CC[C@H]1C2	71792963	HWMZHVLJBQTGOL-CSMHCCOUSA-N	125.215	1.381	0	50	ADAA	
COC(=O)c1ccc(C(C)(C)O)cc1	114068243	INERTZMRNZLDIB-UHFFFAOYSA-N	194.230	1.701	0	50	ADAA	
COc1cc(C(=O)O)ccc1S	149881974	ZTGIGNLFWAIHRN-UHFFFAOYSA-N	184.216	1.682	0	50	ADAA	
CC(=O)NC[C@H]1CCc2ccccc21	211770167	QPZWPFRRJYDFGR-LLVKDONJSA-N	189.258	1.853	0	50	ADAA	
Cc1c[nH]cc(Br)c1=O	225413479	IWMFOFUFEYSHJW-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	
CN(C)c1ccc(C(=O)O)c(C=O)c1	238311372	HDPALZUKWFZJAZ-UHFFFAOYSA-N	193.202	1.263	0	50	ADAA	
Cc1cc(C(N)=O)cnc1C(F)F	238523900	ILPTZNZFHWIRKC-UHFFFAOYSA-N	186.161	1.427	0	50	ADAA	
N[C@@H](CO)[C@H]1CCc2ccccc21	238585387	NBXAZRHGAXLFPC-QWRGUYRKSA-N	177.247	1.036	0	50	ADAA	
Cn1c(=NN)sc2ccccc21	252581845	PHOLIFLKGONSGY-UHFFFAOYSA-N	179.248	1.014	0	50	ADAA	
C=CC(=O)NCC1C[C@H](C)O[C@@H](C)C1	724282261	NFPZFJUQGONTCI-IUCAKERBSA-N	197.278	1.492	0	50	ADAA	
Clc1nnnn1-c1ccccc1	119519	DHELIGKVOGTMGF-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	
COc1cc(N)cc2sc(N)nc12	247956	CYICLOPCYFOPRK-UHFFFAOYSA-N	195.247	1.469	0	50	ADAA	
CCOC(=O)CC1(O)CCCCC1	391002	VEWIMVJKELSRSO-UHFFFAOYSA-N	186.251	1.635	0	50	ADAA	in-vitro
Nc1cccc(Cl)c1N	1588400	SAIXZIVDXDTYCH-UHFFFAOYSA-N	142.589	1.504	0	50	ADAA	in-vitro
CCN(CC)CCC[C@H](C)NC	1605539	MKMCBDUEBALBFG-JTQLQIEISA-N	172.316	1.716	0	50	ADAA	
OC[C@@H]1C[C@H]1c1ccccc1	1767923	CEZOORGGKZLLAO-UWVGGRQHSA-N	148.205	1.782	0	50	ADAA	
CCCOCCC	2041060	POLCUAVZOMRGSN-UHFFFAOYSA-N	102.177	1.823	0	50	ADAA	in-vitro
COc1cc(Cl)c(N)c(OC)c1	2380595	IHGSJUGRPUIDRO-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	in-vitro
C[C@](N)(C(=O)O)c1ccc(F)cc1	2582486	ORLSRSJHRJOCNH-SECBINFHSA-N	183.182	1.084	0	50	ADAA	in-vitro
CCN(CC)C(=S)S	3633221	LMBWSYZSUOEYSN-UHFFFAOYSA-N	149.284	1.543	0	50	ADAA	in-man
CC[C@H](C)[C@@H]1CCCN1	3732257	KCHJATHVAOQQQV-YUMQZZPRSA-N	127.231	1.785	0	50	ADAA	in-vitro
Cc1nc(-c2cccc(CO)c2)no1	3880892	KCLCEECIUZDIGI-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	
Nc1ccc2c(c1)CCCC2=O	4271926	BEVVUJBVEXJGKM-UHFFFAOYSA-N	161.204	1.788	0	50	ADAA	in-vitro
CCCC(=O)NC(C)C	5456369	KKWNADDVIBLENW-UHFFFAOYSA-N	129.203	1.311	0	50	ADAA	in-vitro
CCNCC(F)(F)F	12879836	GFQKFGQPVBTZOV-UHFFFAOYSA-N	127.109	1.158	0	50	ADAA	in-vitro
Cc1c(F)ccc(N)c1N	14985731	PSGAKWLMABPVAC-UHFFFAOYSA-N	140.161	1.299	0	50	ADAA	in-vitro
Cc1cccc(CN(C)C(=N)N)c1	15635611	PDENMHYOJXECID-UHFFFAOYSA-N	177.251	1.320	0	50	ADAA	
NC(=S)C1CCCC1	19275589	WJWCBZIJPAIHLU-UHFFFAOYSA-N	129.228	1.463	0	50	ADAA	
C[C@@H](CCO)NC(=O)OC(C)(C)C	21993384	JSZOAOLSEKSNTD-ZETCQYMHSA-N	189.255	1.282	0	50	ADAA	in-vitro
CNC(=O)c1cc(F)cc(F)c1	28210503	CPTACSWFCGYKKO-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	
COC(=O)c1ncsc1C	30678004	FFDBALRFBPEJBH-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
CC12CCC(C(=O)C1)C(=O)C2	45072291	MDSIHOJODTWKJS-UHFFFAOYSA-N	152.193	1.335	0	50	ADAA	
Cc1nc(Cl)ccc1C(=O)O	71864274	SGHDEIVHYSOLRC-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
Cc1cncnc1C1CCNCC1	72109521	HWPYZDXFRRSULK-UHFFFAOYSA-N	177.251	1.252	0	50	ADAA	
CSC1=NC(C)(C)NC1(C)C	96027746	WZYXJROTTPLYJN-UHFFFAOYSA-N	172.297	1.866	0	50	ADAA	
CC1(C)CC(=O)Nc2nc(N)ccc21	98086086	HMUJIYFWDVBGMW-UHFFFAOYSA-N	191.234	1.284	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2	104186320	MFZJGMQSIBNILS-AOBMHGRSSA-N	176.259	1.825	0	50	ADAA	
Cc1cccn2ncc(CN)c12	107159591	WGFNFPALXWYBHC-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
C[C@H](c1cc(N)on1)C1CC1	163680023	RULFBUJWNSVRSE-YFKPBYRVSA-N	152.197	1.770	0	50	ADAA	in-vitro
CO[C@@H](CN)CC1CCC1	219182618	GLCRQCGVVGPCEN-MRVPVSSYSA-N	143.230	1.150	0	50	ADAA	
C1CCN([C@@H]2CNCC23CC3)CC1	230821730	SNINMYKEOZEFFH-SNVBAGLBSA-N	180.295	1.224	0	50	ADAA	
C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@@H](C1)[C@]23O	256458627	SOIISBQQYAGDKM-NKDUMWKVSA-N	194.230	1.019	0	50	ADAA	biogenic
O=C(O)[C@@H](F)[C@@H]1CCSC1	258633214	XXMJJGNEXBLQBT-UHNVWZDZSA-N	164.201	1.162	0	50	ADAA	
Nc1ncc(C[C@H]2CCOC2)s1	307148580	PTVROKUTZJDCNF-ZCFIWIBFSA-N	184.264	1.304	0	50	ADAA	
COC(=O)c1noc2c(F)cccc12	536948624	ADHFMDRKPXGAJV-UHFFFAOYSA-N	195.149	1.754	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1O[C@@H]1c1ccccc1	120329	GOMAKLPNAAZVCJ-ZJUUUORDSA-N	192.214	1.690	0	50	ADAA	endogenous,in-man
COc1cc(CO)cc(OC)c1	388570	AUDBREYGQOXIFT-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	biogenic,in-vitro
CC(C)[C@@H](O)C(C)(C)CO	389509	JCTXKRPTIMZBJT-SSDOTTSWSA-N	146.230	1.022	0	50	ADAA	
CC[C@H](O)c1ccc(O)c(OC)c1	518378	HDHXMZVCZFGENR-QMMMGPOBSA-N	182.219	1.844	0	50	ADAA	biogenic
COC(=O)c1ccccc1N(C)C	1632744	ZCNSBHAIPOWHJE-UHFFFAOYSA-N	179.219	1.539	0	50	ADAA	in-vitro
CC(=O)c1ccc(C(=O)O)cc1	1747138	QBHDSQZASIBAAI-UHFFFAOYSA-N	164.160	1.587	0	50	ADAA	
O=C(O)/C=C/C1CCCC1	2504961	MPRHIJJKVGFXRS-AATRIKPKSA-N	140.182	1.817	0	50	ADAA	in-vitro
O=C(O)c1nn2cccnc2c1Cl	2578478	RIWROFKWJCRDJY-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	in-vitro
OCc1cnc(Cl)s1	3884227	PEOOQVDIOJQJHW-UHFFFAOYSA-N	149.602	1.289	0	50	ADAA	in-vitro
O=C(O)C[C@H]1NCCc2ccccc21	3884932	BUAVPRGEIAVFBF-SNVBAGLBSA-N	191.230	1.348	0	50	ADAA	in-vitro
Cc1nc(C2(N)CCCCC2)no1	9690937	VWQGOQSMLIKZKR-UHFFFAOYSA-N	181.239	1.496	0	50	ADAA	in-vitro
C[C@@H](O)c1nc2ccc(N)cc2[nH]1	10338353	LHBIQQWXXNJTFU-RXMQYKEDSA-N	177.207	1.198	0	50	ADAA	in-vitro
N[C@@H](c1ccccn1)C1CC1	17787002	PFYIHZIVTALTCS-SECBINFHSA-N	148.209	1.491	0	50	ADAA	in-vitro
CC(C)[C@H](C)NC1CC1	20282041	NMZNLAPAPRESJL-ZETCQYMHSA-N	127.231	1.783	0	50	ADAA	in-vitro
CCCCN(CC)CCCN	21949835	SMIQOXAFNYRXHC-UHFFFAOYSA-N	158.289	1.457	0	50	ADAA	
C1CC2(CCN1)CCOCC2	32629200	NJGVTIXCHOYDJW-UHFFFAOYSA-N	155.241	1.167	0	50	ADAA	in-vitro
CCc1cc(C(=O)OC)ccc1O	34133824	OWENFSGMTMHRCB-UHFFFAOYSA-N	180.203	1.741	0	50	ADAA	in-vitro
O[C@H]1CCCN(c2ccccc2)C1	39319767	VPUSWNUKNDRGNW-NSHDSACASA-N	177.247	1.648	0	50	ADAA	in-vitro
COc1cc(C(C)=O)c(N)cc1F	40441643	YCMWQYFEHIFMAM-UHFFFAOYSA-N	183.182	1.619	0	50	ADAA	
CN1CCC2(CCCNC2)CC1	66324212	DPAUGPILPAZRRD-UHFFFAOYSA-N	168.284	1.082	0	50	ADAA	in-vitro
N[C@H](CO)c1cccc(Cl)c1F	72197655	TUGSNFQSUXFGGZ-SSDOTTSWSA-N	189.617	1.471	0	50	ADAA	in-vitro
Nc1cnc2ccc(C(=O)O)cc2c1	84308533	GTJJSBHCHSLYSJ-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
O=C(O)c1c[nH]c2nc(Cl)ncc12	84324469	DCNOQQZEOOJBGQ-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	in-vitro
COc1nccc(N2CCCC2)n1	95495563	QZOCIEHHRHSMFP-UHFFFAOYSA-N	179.223	1.085	0	50	ADAA	
COc1nccc(O)c1Cl	95616377	USYOZWKDSGMJJV-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	
C[C@@]12C[C@H]1CCCC2=O	100993411	ZSCULIADDRFIKK-HTRCEHHLSA-N	124.183	1.766	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCN[C@@H](C(F)(F)F)C1	107464106	XSPFXDQSRCIVGC-CRCLSJGQSA-N	197.156	1.002	0	50	ADAA	
CCNc1c(C=O)cnc2[nH]ccc12	115311635	CWKOUGPJRVVYQX-UHFFFAOYSA-N	189.218	1.807	0	50	ADAA	
O=C1NCCCC=C1N1CCCCC1	137662300	ICTDWYWDPOFBFN-UHFFFAOYSA-N	194.278	1.266	0	50	ADAA	
CCOC(=O)c1nccn1C(C)C	202453049	MNYXTTHVOCKSHC-UHFFFAOYSA-N	182.223	1.641	0	50	ADAA	
C[C@]12CCNC[C@H]1C2(Cl)Cl	225392525	YHVKEEDOKZTHIS-RITPCOANSA-N	180.078	1.790	0	50	ADAA	in-vitro
CC(C)(C(N)=O)c1cccc(F)c1	238104788	FDKOFRPCRYMRCJ-UHFFFAOYSA-N	181.210	1.589	0	50	ADAA	
Cc1ccsc1C(=O)O	152287	IFLKEBSJTZGCJG-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
COC[C@@H](N)Cc1ccccc1	403116	FAZIHZPDHJBQKN-JTQLQIEISA-N	165.236	1.203	0	50	ADAA	in-vitro
CC(C)CSc1nnc(N)s1	552899	QDVBEQIVGZKDOV-UHFFFAOYSA-N	189.309	1.868	0	50	ADAA	aggregator,in-vitro
CCCCSCC(=O)O	1674076	ILLCGAJCYFLVSV-UHFFFAOYSA-N	148.227	1.604	0	50	ADAA	in-vitro
COC(=O)CCc1ccc(CN)cc1	1678042	OQZWLJLXFNYXKR-UHFFFAOYSA-N	193.246	1.251	0	50	ADAA	in-vitro
C[C@H](CO)Oc1ccccc1	2038044	LOJHHQNEBFCTQK-MRVPVSSYSA-N	152.193	1.446	0	50	ADAA	
Nc1ccc(OC(F)(F)F)cc1N	2243191	PIOKGAUSPFWRMD-UHFFFAOYSA-N	192.140	1.750	0	50	ADAA	in-vitro
OCc1ccc(O)cc1Cl	2561213	BDQASBWZSSWBCP-UHFFFAOYSA-N	158.584	1.538	0	50	ADAA	in-vitro
NCCOCc1ccccc1Cl	2995718	IRWUCQHJHZCQST-UHFFFAOYSA-N	185.654	1.815	0	50	ADAA	in-vitro
N=C(S)[C@H]1COc2ccccc2O1	4009926	ZOHVHNZPAGHKKO-MRVPVSSYSA-N	195.243	1.733	0	50	ADAA	
COCCNCC1CCCCC1	10475332	MKNLLYMCSPXYQB-UHFFFAOYSA-N	171.284	1.803	0	50	ADAA	
N[C@H]1CCc2sccc21	19727511	IVLUVSDYAOCOJQ-LURJTMIESA-N	139.223	1.694	0	50	ADAA	
N[C@@H](CF)c1ccc(F)cc1	20285849	YOYLKDHQGZBJMV-QMMMGPOBSA-N	157.163	1.795	0	50	ADAA	in-vitro
CC(C)N1CCCC[C@H]1C(=O)O	35297542	QFLCTAXQTJMMJD-QMMMGPOBSA-N	171.240	1.334	0	50	ADAA	in-vitro
CCCCCCNCCCN	37713546	UUWPMNGNEAEOIR-UHFFFAOYSA-N	158.289	1.505	0	50	ADAA	
CC(C)c1nccc(CO)n1	39103129	GKLDEKRGJVZZPL-UHFFFAOYSA-N	152.197	1.092	0	50	ADAA	
CN(C)CC[C@H](O)c1ccc(F)cc1	41144806	HXKHYYJUHCVYMI-NSHDSACASA-N	197.253	1.811	0	50	ADAA	
CC1=CC=C2CCC[C@H]2C(=O)N1	45027621	WKCCFVUFSDJHDF-SECBINFHSA-N	163.220	1.747	0	50	ADAA	
CCc1nc([C@H]2CCCNC2)no1	57218516	AAOLTPFNNDEBDV-ZETCQYMHSA-N	181.239	1.099	0	50	ADAA	
CCCC1(CO)CCC1	85037146	MPEAARNTGVVDOA-UHFFFAOYSA-N	128.215	1.949	0	50	ADAA	
O=C(O)c1ccc(OC2CC2)cc1	95720550	VUANULXCHKBPDD-UHFFFAOYSA-N	178.187	1.926	0	50	ADAA	
CCc1cc(CC)n(C)n1	132631219	KJEQODQSMZVZPL-UHFFFAOYSA-N	138.214	1.545	0	50	ADAA	
Clc1cnn2ccccc12	225231443	BFRWBELZDURTKY-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	
C=CC(=O)N1CC[C@@H](C)[C@@H](OC)C1	230234094	CEKIURLMIFRADG-BDAKNGLRSA-N	183.251	1.056	0	50	ADAA	
C=CC(=O)N1CCC[C@@](C)(OC)C1	230252910	YCBRNBWGOOBNGI-SNVBAGLBSA-N	183.251	1.200	0	50	ADAA	
COC(=O)N1[C@H]2C[C@@H]2[C@H]2C=C[C@H]21	254579319	RNMLTQCJZJSPON-XUTVFYLZSA-N	165.192	1.012	0	50	ADAA	
CC(C)(C)O[C@H]1C[C@H](N)C1	306709975	VNXATMQWBUQNDJ-LJGSYFOKSA-N	143.230	1.291	0	50	ADAA	
C=CC(=O)N[C@H]1CCCC1(F)F	307176917	HISACOPHOMSMPV-LURJTMIESA-N	175.178	1.476	0	50	ADAA	
CC1(F)CC(NC(=O)c2cc[nH]c2)C1	334846844	RUMQQAPWJPBXQJ-UHFFFAOYSA-N	196.225	1.635	0	50	ADAA	
Cn1cc(F)c2cnc(Cl)nc21	575447704	KMGRQYMMIVVNEP-UHFFFAOYSA-N	185.589	1.761	0	50	ADAA	
C=CC(=O)N1CC[C@@H](C2CCC2)C1	863970959	ZQZYXCCKCVXNOB-SNVBAGLBSA-N	179.263	1.821	0	50	ADAA	
CC[C@@H](N)C1(O)CC(CF)(CF)C1	958527728	FXVUCJKZLBXQSZ-SSDOTTSWSA-N	193.237	1.174	0	50	ADAA	
CCN(CC)Cc1ccccn1	187880	RLXNMHYUCLAIFM-UHFFFAOYSA-N	164.252	1.923	0	50	ADAA	
CNC(=O)c1ccccc1C	336928	OABGZRFNYNFHCS-UHFFFAOYSA-N	149.193	1.355	0	50	ADAA	
CSc1nccc(C)n1	338008	UCERVHYBSTYCQS-UHFFFAOYSA-N	140.211	1.507	0	50	ADAA	
Cc1c(N)cccc1O	407044	FLROJJGKUKLCAE-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
CSc1ncc2ccc(=O)[nH]c2n1	1017284	WPUAPGRZGJOIBX-UHFFFAOYSA-N	193.231	1.040	0	50	ADAA	in-vitro
Cc1ccnc(-n2cccc2)n1	1519963	ZAAOSNIZGDWMNZ-UHFFFAOYSA-N	159.192	1.576	0	50	ADAA	in-vitro
COC1=CC(C(=O)O)C=C(OC)C1	1579607	FSWGOIHYIIOIJR-UHFFFAOYSA-N	184.191	1.152	0	50	ADAA	
COc1ccc(Br)nn1	1699012	SWXXQESBTCWUIK-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
O=C(O)C1(Br)CCC1	1730172	YREQYUFYDFSXJC-UHFFFAOYSA-N	179.013	1.389	0	50	ADAA	in-vitro
Fc1cccc(Br)n1	2384085	ZIDIKYIZXMYHAW-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
COc1ccccc1[C@H]1COCCN1	2529110	YRWHPTGNKPPZDT-SNVBAGLBSA-N	193.246	1.356	0	50	ADAA	in-vitro
Nc1cc(F)cc(F)c1N	2571496	QGNXDMSEEPNKCF-UHFFFAOYSA-N	144.124	1.129	0	50	ADAA	in-vitro
C1C[C@H]2CC[C@@H](C1)N2	5134515	DGGKXQQCVPAUEA-KNVOCYPGSA-N	111.188	1.291	0	50	ADAA	biogenic,in-vitro
Cn1ncc2c(N)cccc21	5161541	FVIZXLDFWPPPDX-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
CCC(=O)Cn1nnc2ccccc21	5307198	ZFWXOUWYTDKKTE-UHFFFAOYSA-N	189.218	1.410	0	50	ADAA	
COc1cccc(OC)c1NC(C)=O	34349551	JCQNFCOPIXAQMH-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
COC(=O)[C@@H](N)[C@H](C)c1ccccc1	34501008	ZJFJLPKBPJMENH-SCZZXKLOSA-N	193.246	1.290	0	50	ADAA	biogenic
O=C1NC[C@H](COc2ccccc2)O1	34725795	FGGFJGCTPLMHDU-SECBINFHSA-N	193.202	1.174	0	50	ADAA	
O=C(O)[C@@H]1CCO[C@@H]1c1ccccc1	38342049	BFRVALJPWDJRTR-NXEZZACHSA-N	192.214	1.849	0	50	ADAA	
COC(=O)c1ccc2cc[nH]c2n1	66054464	XNOPDFAJQROROS-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Cn1ccc2cc(C(=O)O)cnc21	79032268	QAEFMEIYIBNWLW-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
O[C@H]1CCC=CCCC1	89224602	UCPDHOTYYDHPEN-QMMMGPOBSA-N	126.199	1.868	0	50	ADAA	in-vitro
O=C1C[C@H]2C=C[C@H]1C2	100148898	HUQXEIFQYCVOPD-WDSKDSINSA-N	108.140	1.152	0	50	ADAA	
O=C(O)c1cc2c(F)cccn2n1	200977004	ARAZLSLHEPPNSF-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	
CS[C@@H]1CCC[C@H](O)C1	238387765	DFLWDNWYHGCEPB-NKWVEPMBSA-N	146.255	1.653	0	50	ADAA	
CN(C)CCN(C)[C@@H]1C[C@H]2CC[C@H]1C2	299872747	CXRPUZUAWNUUBV-SDDRHHMPSA-N	196.338	1.668	0	50	ADAA	
Cc1cccc2c1OC[C@H]([C@H](C)N)C2	675064153	WRFBZKSJXVBKRR-GXSJLCMTSA-N	191.274	1.893	0	50	ADAA	
CC1(C)OCC[C@H]1NC(=O)CCF	908552000	XQSZGXURENZZOS-SSDOTTSWSA-N	189.230	1.030	0	50	ADAA	
C[C@@H]1CCC2(CC2)NC1	1775954780	IYKISYISMCXJNN-SSDOTTSWSA-N	125.215	1.539	0	50	ADAA	
CC(C)(C)c1ccncc1C(N)=O	1775972947	FNIVXBWPULLBRV-UHFFFAOYSA-N	178.235	1.478	0	50	ADAA	
COC1=N[C@H](C(C)C)C(OC)=NC1	155429	FCFWEOGTZZPCTO-MRVPVSSYSA-N	184.239	1.114	0	50	ADAA	in-vitro
COc1ccnc(OC)c1	331928	CSJLJSGWKXPGRN-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
Oc1ccc(C2OCCCO2)cc1	1453783	ZDZGYLATOWPKKW-UHFFFAOYSA-N	180.203	1.828	0	50	ADAA	
C[C@H](O)C(Cl)(Cl)Cl	2015897	HCMBPASAOZIEDZ-REOHCLBHSA-N	163.431	1.737	0	50	ADAA	in-vitro
CN1[C@H]2CCC[C@@H]1CC2	2504715	XLRPYZSEQKXZAA-OCAPTIKFSA-N	125.215	1.633	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CC(=O)O)c(C)c1	2511663	LRMMWNSBHJFPEE-JTQLQIEISA-N	193.246	1.778	0	50	ADAA	
Cc1cc(F)ccc1OCC(=O)O	2575480	MJESFQARYVVZSL-UHFFFAOYSA-N	184.166	1.598	0	50	ADAA	
CC[C@H]1CCCCN1CCCN	2944782	BVQNBPJFOANOTF-JTQLQIEISA-N	170.300	1.600	0	50	ADAA	in-vitro
CN1CCCC1=S	5343201	OQILOJRSIWGQSM-UHFFFAOYSA-N	115.201	1.039	0	50	ADAA	in-vitro
Cc1csc(N2CCCC2=O)n1	6566290	SBHVIWWABYNDCX-UHFFFAOYSA-N	182.248	1.578	0	50	ADAA	
O=Cc1ccc(Cl)cn1	8698212	YYLBDBOSXXSZQQ-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
CC(C)(C)c1cc(C(=O)O)nc(O)n1	13564900	VJBOARHIJSWQLY-UHFFFAOYSA-N	196.206	1.178	0	50	ADAA	
CCc1cc(Cl)nc(N)n1	16696814	GZOWPTJWHDWHPK-UHFFFAOYSA-N	157.604	1.275	0	50	ADAA	in-vitro
C[C@H]1CN1C(=O)OC(C)(C)C	18671635	VQLIJOWSVJKBFP-AADKRJSRSA-N	157.213	1.626	0	50	ADAA	in-vitro
O=Cc1cc(=O)c2ccccc2[nH]1	19090057	PCPFJNLCUUEVDQ-UHFFFAOYSA-N	173.171	1.341	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1ccccc1Cl	19581465	JXJCCQYPULQIKT-JTQLQIEISA-N	198.697	1.901	0	50	ADAA	in-vitro
NC(=S)c1cccc2cnccc12	36533159	DPEOEFCQYUIPSI-UHFFFAOYSA-N	188.255	1.869	0	50	ADAA	in-vitro
O=C(O)c1cc2ccoc2cn1	39058343	BEVAEUJOJMQCIU-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CC[C@H]2O	39208872	LFEMDSQMJJGXAK-SNVBAGLBSA-N	148.205	1.975	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)cc1C	39212859	FINKSGWSBJRISB-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
O=C1NCCCC12CCCCC2	42384347	KNPLIBPLMPTEQW-UHFFFAOYSA-N	167.252	1.847	0	50	ADAA	in-vitro
Cc1nc2cc(CN)ccc2n1C	54956992	WGRMSEJGFWVFQW-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	
CN[C@H](CN1CCCCC1)C1CC1	68893614	NZZAHGODAJSKSA-LLVKDONJSA-N	182.311	1.470	0	50	ADAA	
Cc1ccnc([C@@H](C)O)c1	82643596	MLRVQWPIBKUBIN-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	
CC1(C)OC(C)(C)C1CO	147386374	MHQIDMFYUCYMAS-UHFFFAOYSA-N	144.214	1.182	0	50	ADAA	
O[C@@]12CC[C@@H]3C[C@@H](C[C@H]31)C2	229980439	VCEPCSVFFOPLEK-JQCXWYLXSA-N	138.210	1.557	0	50	ADAA	
COC(=O)[C@H](OC)C1CCCC1	261110305	DFMKBOQRQGFCBQ-MRVPVSSYSA-N	172.224	1.365	0	50	ADAA	
CC1(C)CC[C@@H](CN)CO1	407947223	GLCRXEBTARNMCK-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
O=c1cc(O)c2cc(F)ccc2o1	58022	JCOYNGQUPPGRNB-UHFFFAOYSA-N	180.134	1.638	0	50	ADAA	biogenic,in-vitro
Nc1noc2ccccc12	161908	NLMVYUBGWZWUGB-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	in-vitro
Cc1ccc2oc(=O)[nH]c2c1	163634	GBLBFWAKNXWFFS-UHFFFAOYSA-N	149.149	1.430	0	50	ADAA	in-vitro
CCC[C@H](CCO)SC	409333	JSASXSHMJYRPCM-SSDOTTSWSA-N	148.271	1.901	0	50	ADAA	endogenous,in-man
CCCOC(=O)C(C)C	1599379	AZFUASHXSOTBNU-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
COc1ccc2c(c1)C[C@@H](N)CC2	2567334	ZNWNWWLWFCCREO-JTQLQIEISA-N	177.247	1.511	0	50	ADAA	in-vitro
CCOc1cc(OCC)c[n+]([O-])c1	2571282	AQUNNFJIYGNKAE-UHFFFAOYSA-N	183.207	1.117	0	50	ADAA	
CCOc1ccc([C@@H](N)C(=O)O)cc1	3050415	YUWLNORTZKHHKI-SECBINFHSA-N	195.218	1.170	0	50	ADAA	in-vitro
N[C@H](C(=O)O)c1ccccc1Cl	4202374	LMIZLNPFTRQPSF-ZETCQYMHSA-N	185.610	1.424	0	50	ADAA	in-vitro
NCCCCCN1CCCCCC1	4226781	CUBQXMLWRJUWAE-UHFFFAOYSA-N	184.327	1.991	0	50	ADAA	
Cc1nccn1-c1ccccc1CN	4384391	JCHDRPRQPSKZQK-UHFFFAOYSA-N	187.246	1.639	0	50	ADAA	in-vitro
Oc1cc(Cl)nnc1Cl	5425248	UZRZWRDICWBWBA-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	in-vitro
c1csc([C@@H]2CCCNC2)n1	11632016	JWDOZKWLXFFMAK-SSDOTTSWSA-N	168.265	1.610	0	50	ADAA	in-vitro
c1nc(CCCC2CCNCC2)c[nH]1	13530263	YPGRNKJNOSUCLY-UHFFFAOYSA-N	193.294	1.732	0	50	ADAA	in-vitro
Oc1ccc2[nH]ncc2c1	18551368	ZHDXWEPRYNHNDC-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CN[C@H](c1ccccn1)C1CC1	19091474	WRCRSIUKGAUMFD-JTQLQIEISA-N	162.236	1.752	0	50	ADAA	in-vitro
Nc1ccc2ccc(Cl)nc2n1	31317761	HRXBYPUUCBEZAS-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
CC(C)C(=O)C1CC1	32005334	CKABARUORCUAGG-UHFFFAOYSA-N	112.172	1.622	0	50	ADAA	in-vitro
O=C(O)C[C@H]1CC1(F)F	34301709	MBRBTSNTUSHGFC-VKHMYHEASA-N	136.097	1.116	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)nc1OC	39961293	XNEPIRBDNGNMDZ-UHFFFAOYSA-N	181.191	1.301	0	50	ADAA	in-vitro
c1cncc(COC[C@H]2CCNC2)c1	51888451	BFWLEZJNBVFENH-NSHDSACASA-N	192.262	1.208	0	50	ADAA	
CC1(C)C[C@H](CN)CCO1	66055001	PEBUOYQIAGLEJO-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	in-vitro
Cn1ccc2ncnc(Cl)c21	82046539	CJZMRESPNIJBOX-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
CC1=NN(C)C(=O)[C@@H]1c1ccccc1	100819628	WDCBCJPRNOKEIL-JTQLQIEISA-N	188.230	1.618	0	50	ADAA	
Cc1cc(=O)oc2cc(NN)ccc12	104565726	ZGALTRTXIDNBJL-UHFFFAOYSA-N	190.202	1.387	0	50	ADAA	in-vitro
C[C@@H]1C(=O)Nc2c(F)cccc21	105901307	SVBVBGTZRPOVSB-YFKPBYRVSA-N	165.167	1.881	0	50	ADAA	in-vitro
Nc1cc2c(cc1C(=O)O)CCC2	116382835	LAULYLYVFRDZEY-UHFFFAOYSA-N	177.203	1.456	0	50	ADAA	
OCc1ccc(Cl)nc1F	149050718	LLSPCHCQVHEEMW-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	
C[C@H]1CCCN(C[C@H]2CCCN2)C1	228785677	COQYUGZWIWLLRG-WDEREUQCSA-N	182.311	1.470	0	50	ADAA	in-vitro
C1CC2(CCOCC2)C2(CC2)N1	258460494	HCYXPXUPLWOVRL-UHFFFAOYSA-N	167.252	1.309	0	50	ADAA	
CC(F)(F)c1cc(O)ncn1	585672427	UDQKDEUXBUBWFP-UHFFFAOYSA-N	160.123	1.294	0	50	ADAA	
C1CCC2(CC1)[N@@]1CCC[N@]12	1857524849	BGXBPAICBVSUSE-PHIMTYICSA-N	152.241	1.583	0	50	ADAA	
NCc1ccc(C2CCC2)cn1	2325712140	VLLGWGKSTJJUSK-UHFFFAOYSA-N	162.236	1.808	0	50	ADAA	
CCc1nc(C)ccc1O	36605	JPGDYIGSCHWQCC-UHFFFAOYSA-N	137.182	1.658	0	50	ADAA	biogenic,in-vitro
CN1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	113776	GDNNOARLJHGMPZ-NKWVEPMBSA-N	199.637	1.134	0	50	ADAA	
CC1(C)[C@@H]2CC[C@@]1(C(=O)O)C(=O)C2	174628	WDODWBQJVMBHCO-LDWIPMOCSA-N	182.219	1.466	0	50	ADAA	in-vitro
CCNc1ccc(C(=O)O)cc1N	406642	MHEGZWSPTDRZIS-UHFFFAOYSA-N	180.207	1.399	0	50	ADAA	
Cc1cc(N(C)C)ccc1C=O	1583077	XZWMCPUAUNHGPF-UHFFFAOYSA-N	163.220	1.874	0	50	ADAA	in-vitro
CC(C)(C)c1cnccn1	2539804	YNQZVOWNJKASKQ-UHFFFAOYSA-N	136.198	1.774	0	50	ADAA	
Nc1ccc2c[nH]nc2c1	4353646	KEJFADGISRFLFO-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	investigational
C[C@H]1Cc2cc(C=O)ccc2O1	4975325	TUWMUONNJDXMIR-ZETCQYMHSA-N	162.188	1.823	0	50	ADAA	in-vitro
C[C@H]1CCSC1	6037619	DLABLFPCTXRQMY-YFKPBYRVSA-N	102.202	1.759	0	50	ADAA	in-vitro
COc1ccccc1C(N)=S	8685363	YNEHBLLUZJTDOL-UHFFFAOYSA-N	167.233	1.329	0	50	ADAA	in-vitro
OCc1cc(Cl)cnc1Cl	8698156	OMVBAPGBNPDUNI-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
C[C@H](N)c1nccs1	11631702	DUOLTCNKKZZNIC-BYPYZUCNSA-N	128.200	1.163	0	50	ADAA	in-vitro
Fc1cccc(-c2nnn[nH]2)c1	12360015	SEYSTLGMSOLFBD-UHFFFAOYSA-N	164.143	1.006	0	50	ADAA	in-vitro
c1ccc([C@H]2CCNC2)nc1	14008080	STXABSODTGKUAK-QMMMGPOBSA-N	148.209	1.159	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)c(C)c1	15446204	OCDIFIYFPFLAOU-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
Cc1noc(-c2ccc(C)c(N)c2)n1	21046628	BITFOTATQDBPRQ-UHFFFAOYSA-N	189.218	1.936	0	50	ADAA	in-vitro
Brc1c[nH]c2nccnc12	38888031	BIVCAYYYCIWBLQ-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
CC(=O)c1c(F)cnc2[nH]ccc12	66054264	QOCUJDISJMTOMI-UHFFFAOYSA-N	178.166	1.905	0	50	ADAA	in-vitro
COc1cc(N)ccc1C(C)=O	75844361	WSESDZHLGIIHPS-UHFFFAOYSA-N	165.192	1.480	0	50	ADAA	in-vitro
Cn1cc(C#N)c(C(F)F)n1	115463435	MLOOXLIVMUZBRJ-UHFFFAOYSA-N	157.123	1.229	0	50	ADAA	
C[C@]1(c2ccc(F)cn2)C[C@@H]1CO	156591073	NFZGOFDJHBFHIY-XCBNKYQSSA-N	181.210	1.491	0	50	ADAA	
CNCc1cccc2c1CCC2	211970249	ZLYUTZSFHDFXLB-UHFFFAOYSA-N	161.248	1.895	0	50	ADAA	
NC(=O)Cc1cccc(Cl)c1F	224461115	JMQCPHWRCHWHMC-UHFFFAOYSA-N	187.601	1.507	0	50	ADAA	
COC1(OC)CC2(CCNCC2)C1	306730563	LFLDCELIQRTIFJ-UHFFFAOYSA-N	185.267	1.139	0	50	ADAA	
O=C(N[C@H]1CC[C@H](F)C1)c1cn[nH]c1	335348743	DRGOJVZEKTYHOF-YUMQZZPRSA-N	197.213	1.030	0	50	ADAA	
N=[S@@]1(=O)CCNc2ccccc21	685944141	RBNXTXAPTCRZAN-GFCCVEGCSA-N	182.248	1.518	0	50	ADAA	
O=C(O)CCNCC[C@@H]1CC=CCC1	706865485	AQJOGTBLQYAJEV-SNVBAGLBSA-N	197.278	1.797	0	50	ADAA	
COc1cc(N)cc(OC)c1	164493	WNRGWPVJGDABME-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	in-vitro
Cc1nc2ccc(N)cc2[nH]1	368808	UJYKXBDYOPPOCY-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Cn1nc(O)cc1C(F)(F)F	1046981	QEHXHKNBIGEWIH-UHFFFAOYSA-N	166.102	1.145	0	50	ADAA	in-vitro
C[C@H](CO)c1ccccc1	2039876	RNDNSYIPLPAXAZ-MRVPVSSYSA-N	136.194	1.782	0	50	ADAA	endogenous,in-man
CC[C@@H](CO)NC(=O)OC(C)(C)C	2541567	LQRGWGOFPUXNOV-ZETCQYMHSA-N	189.255	1.282	0	50	ADAA	in-vitro
CCOC(=O)CC1(N)CCCCC1	5180007	BSOAERDQHDFUHE-UHFFFAOYSA-N	185.267	1.601	0	50	ADAA	in-vitro
COc1nc(SC)nc2[nH]ccc12	5607124	JQXZEEDISDHTRT-UHFFFAOYSA-N	195.247	1.688	0	50	ADAA	in-vitro
COc1ccc(NC=O)cc1	5916765	SXEVZVMJNXOXIJ-UHFFFAOYSA-N	151.165	1.264	0	50	ADAA	in-vitro
CCOC(Cn1cccn1)OCC	12357857	WQVJLPKFVPEPQS-UHFFFAOYSA-N	184.239	1.282	0	50	ADAA	in-vitro
CC(=O)OCc1ccncc1	13232422	ZGXKOLGDFWQRMM-UHFFFAOYSA-N	151.165	1.145	0	50	ADAA	
COC(=O)CN1[C@@H](C)CCC[C@H]1C	14194251	BNVZCXZXMXKNOP-DTORHVGOSA-N	185.267	1.422	0	50	ADAA	
Cc1ccc2ncccc2n1	14983213	KIWHWEDXEGNASX-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	
C[n+]1cc2ccccc2cn1	15781087	NHOFIFLKIXMRJA-UHFFFAOYSA-N	145.185	1.059	0	50	ADAA	
C[C@@H](CC(=O)O)N1CCCCCC1	19091965	KDBUNGNZEYBRRK-VIFPVBQESA-N	185.267	1.726	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(C)cc1C(=O)O	19503630	XQQLTBPENCZOIE-UHFFFAOYSA-N	193.202	1.652	0	50	ADAA	
Nc1ccc2c(c1)NCCC2	19726659	MAPBYCTYIMFIBU-UHFFFAOYSA-N	148.209	1.627	0	50	ADAA	in-vitro
CCOC(=O)NC1CCC(O)CC1	20216507	LYNCTVPCPODSQZ-UHFFFAOYSA-N	187.239	1.036	0	50	ADAA	in-vitro
CC1(N)CCCCC1	20216972	YDBHSDRXUCPTQQ-UHFFFAOYSA-N	113.204	1.668	0	50	ADAA	in-vitro
FC(F)(F)c1ncccn1	21297509	BQDJLAWUTBCDHK-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	
Cc1cc(Cl)cc(N)c1O	22012527	JHWKYZJXIHYBTL-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	in-vitro
CN(CCN)CCc1ccccc1	23093796	QNEUMPZMEXPLOM-UHFFFAOYSA-N	178.279	1.120	0	50	ADAA	in-vitro
CCCCN(CCCCO)N=O	27872701	DIKPQFXYECAYPC-UHFFFAOYSA-N	174.244	1.542	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cnc1C	39066092	OTLMJDZYTWGGGP-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
O=S1(=O)C=C2C=CCC[C@H]2C1	45027859	MDIYOYBCUKMBGB-QMMMGPOBSA-N	170.233	1.265	0	50	ADAA	
C[C@@H](CN(C)c1ccccc1)C(=O)O	49807082	TUHDVYVSPCSJTP-VIFPVBQESA-N	193.246	1.844	0	50	ADAA	
Cc1cc(C)c(C(=O)O)cc1C=O	95643098	GJPWSEGIQWGQOB-UHFFFAOYSA-N	178.187	1.814	0	50	ADAA	
CCOC(=O)[C@@H](CN)C1CCCC1	95930087	SDUJLUCJCLNJJW-VIFPVBQESA-N	185.267	1.315	0	50	ADAA	
COC(=O)C[C@@H]1CCC[C@H](O)C1	98213359	DERCSYDJGONUOX-SFYZADRCSA-N	172.224	1.101	0	50	ADAA	in-vitro
C1CCC2=NCCCN2CC1	100003036	GQHTUMJGOHRCHB-UHFFFAOYSA-N	152.241	1.665	0	50	ADAA	in-vitro
CC(=O)[C@H]1CCCCC12OCCO2	136959933	JSDPRMAAGLFEDZ-SECBINFHSA-N	184.235	1.509	0	50	ADAA	
C[C@@H](c1cc(N)on1)C1CC1	163679937	RULFBUJWNSVRSE-RXMQYKEDSA-N	152.197	1.770	0	50	ADAA	in-vitro
CN1CCC2(CC1)CC(CO)C2	169804462	DAXQMNPYPUQYDZ-UHFFFAOYSA-N	169.268	1.101	0	50	ADAA	in-vitro
CC(C)OCn1cnc(Cl)n1	253400116	DQCVOCYASJARAF-UHFFFAOYSA-N	175.619	1.314	0	50	ADAA	
C[C@@]1(CC(=O)O)C[C@]1(F)Cl	306960956	ZWZOPAGGQWAECW-PHDIDXHHSA-N	166.579	1.776	0	50	ADAA	
Cc1nc(CN(C)CC2CC2)no1	613475744	SHCLXXVASXOUIG-UHFFFAOYSA-N	181.239	1.220	0	50	ADAA	
c1c[nH]c(-c2nnc3n2CCCC3)c1	887282806	BKNHCOVRYAHUID-UHFFFAOYSA-N	188.234	1.610	0	50	ADAA	
C=CC(=O)NC1CC2(CC2)C1	888098573	ONRGAKXEXLBDJM-UHFFFAOYSA-N	151.209	1.231	0	50	ADAA	
O=Cc1cccc(F)c1	157155	PIKNVEVCWAAOMJ-UHFFFAOYSA-N	124.114	1.638	0	50	ADAA	in-vitro
Cc1cc(Cl)ccc1OCC(N)=O	242724	GHAWJVBLTIWITR-UHFFFAOYSA-N	199.637	1.513	0	50	ADAA	
Oc1ccc(Cl)nc1	335761	KVCOOWROABTXDJ-UHFFFAOYSA-N	129.546	1.441	0	50	ADAA	in-vitro
O=Cc1ccccc1	895145	HUMNYLRZRPPJDN-UHFFFAOYSA-N	106.124	1.499	0	50	ADAA	endogenous,in-man
CC1(C)C=[N+]([O-])C(C)(C)C1	1713909	GUQARRULARNYQZ-UHFFFAOYSA-N	141.214	1.776	0	50	ADAA	
CC1=CC(C)(C)OC(=O)C1	1721536	NHUXODGJQOPQHG-UHFFFAOYSA-N	140.182	1.658	0	50	ADAA	
Cc1c(N)ccc(O)c1C	1727325	UBKPLLYABUUFCE-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	in-vitro
COc1ccc2nc(NN)sc2c1	2379952	QAMZBKMFWQSHDV-UHFFFAOYSA-N	195.247	1.591	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)(C)C)n[nH]1	4674345	ITVYLUILHAMHAN-UHFFFAOYSA-N	182.223	1.494	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C=Cc2ccccc2C1	6117344	NBKWXLWDPCYIHD-SNVBAGLBSA-N	174.199	1.957	0	50	ADAA	
Clc1ccc2[nH]cnc2n1	6557291	UWUBPQVLQOHMKF-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CN(CC(=O)O)C1	11798103	WCQUMQKXPXSKSM-OCAPTIKFSA-N	171.240	1.049	0	50	ADAA	
CC(=O)CCC(C)(C)C(=O)O	17550318	NKNASVVBQHHRTB-UHFFFAOYSA-N	158.197	1.466	0	50	ADAA	in-vitro
Cc1cccc(-c2nnc(N)o2)c1C	19277339	HOSDCDUIGPFCKX-UHFFFAOYSA-N	189.218	1.936	0	50	ADAA	in-vitro
Nc1cccc(C(=O)O)c1F	19616295	WZCZMWMNVHEBCK-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
CC[C@H](C)N(CCN)Cc1ccco1	32009410	SKFNHAMUGJBSLL-JTQLQIEISA-N	196.294	1.839	0	50	ADAA	
O=C(c1ccsc1)N1CCCC1	32731156	DPTMLBYTVOPWET-UHFFFAOYSA-N	181.260	1.984	0	50	ADAA	
Cc1ccc(C)n1CCN(C)C	35120200	UKTBQUMTMNNJDP-UHFFFAOYSA-N	166.268	1.667	0	50	ADAA	
Clc1ncnc2c1CCN2	35269948	LJXVPXRXXVHTBP-UHFFFAOYSA-N	155.588	1.098	0	50	ADAA	in-vitro
c1ccc(CNC[C@H]2CCCN2)cc1	39414711	CKJNLWALFAFBHN-GFCCVEGCSA-N	190.290	1.528	0	50	ADAA	in-vitro
Cc1ccnc2cc[nH]c12	43220687	HMXZIJABHDJYQQ-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
COC(=O)c1ncc(F)cc1F	47202363	IYJHSWYHTRMPJE-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	in-vitro
Oc1ccnc(Br)c1F	66322901	VCVUPJYFPKDKGZ-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	
C1C2C3C4CC5C3C1C5C24	71785551	ZQFGZDRUEZHMIF-UHFFFAOYSA-N	132.206	1.764	0	50	ADAA	
Fc1ccc2nnn(C3CC3)c2c1	85476991	APVNCXZNFSZHQH-UHFFFAOYSA-N	177.182	1.905	0	50	ADAA	in-vitro
C[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100092319	JVWKHPHTJHFQAN-HVHKSXCFSA-N	195.306	1.665	0	50	ADAA	
COC(=O)[C@]1(N)CC[C@H](C)CC1	117176780	QXRALRQVSKYBDB-XWEPSHTISA-N	171.240	1.067	0	50	ADAA	
FCCn1cnc2c1CCCC2	124059751	HHELDGSTSIPMDL-UHFFFAOYSA-N	168.215	1.731	0	50	ADAA	
C[C@H]1C[C@@H](O)CN1c1ncccc1F	306758629	ULNHDKVYABHCEJ-JGVFFNPUSA-N	196.225	1.180	0	50	ADAA	
CC(=O)OCc1ccc(C=O)o1	47425	QAVITTVTXPZTSE-UHFFFAOYSA-N	168.148	1.155	0	50	ADAA	biogenic,in-vitro
NC(=S)Nc1ccc(F)cc1	64840	BRWKXKNZRVALNZ-UHFFFAOYSA-N	170.212	1.481	0	50	ADAA	in-vitro
CN(C)c1ccc(CC(=O)O)cc1	156076	KQGHTOZUPICELS-UHFFFAOYSA-N	179.219	1.380	0	50	ADAA	
Nc1cccc2[nH]ncc12	169219	MDELYEBAXHZXLZ-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
O=C(O)CN1CCc2ccccc21	185674	ZYKYVZPUUGVMFE-UHFFFAOYSA-N	177.203	1.134	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)c(O)c1	407084	NJESAXZANHETJV-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	in-vitro
CC[C@@H](CO)NC(=O)C1CCCCC1	409045	ITMZDQRHUVNMHH-JTQLQIEISA-N	199.294	1.454	0	50	ADAA	
C[C@H](N)Cc1cccc(O)c1	967941	WTDGMHYYGNJEKQ-ZETCQYMHSA-N	151.209	1.282	0	50	ADAA	in-man
CCC(=O)c1ccc(N)cc1	1666631	FSWXOANXOQPCFF-UHFFFAOYSA-N	149.193	1.862	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCc2ccccc21	1685758	JBQMFBWTKWOSQX-VIFPVBQESA-N	162.188	1.801	0	50	ADAA	in-vitro
COc1ccccc1[C@@H]1O[C@@H]1C(=O)O	1702952	YGWHNUMBAAAKPS-IUCAKERBSA-N	194.186	1.220	0	50	ADAA	
O=C(O)c1ccc2c(c1)COC2=O	2529217	QTWUWCFGWYYRRL-UHFFFAOYSA-N	178.143	1.055	0	50	ADAA	in-vitro
COc1cc(F)c(C(=O)O)c(F)c1	2585163	LGHVYSAINQRZJQ-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
Nc1nc(-c2cccc(F)c2)n[nH]1	3723234	MDZOXXNHEDMHEZ-UHFFFAOYSA-N	178.170	1.193	0	50	ADAA	in-vitro
CCCO[C@H]1CCCNC1	6667688	LFSCFVYWENCMOK-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
Cc1cccc(CCCN)c1	11596867	RPZPBNSHVQMWNY-UHFFFAOYSA-N	149.237	1.886	0	50	ADAA	in-vitro
CC[C@@H](CN)N1CCCCC1	23070854	GAESVMYMWLXWCU-VIFPVBQESA-N	156.273	1.210	0	50	ADAA	in-vitro
Cc1nc(O)c(Cl)c(Cl)n1	25492735	KUQPBCZFPWRAHB-UHFFFAOYSA-N	179.006	1.797	0	50	ADAA	in-vitro
Cc1ccc2nc(C)[nH]c(=O)c2c1	26835220	ZCWWTKGVCYRGQZ-UHFFFAOYSA-N	174.203	1.540	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)cc1C(=O)O	32202025	PNWSHHILERSSLF-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	in-vitro
CCOC(=O)c1ccc2nccn2c1	36466792	QPESMSWFRPZADJ-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
CNC(=O)[C@H](C)c1ccccc1	39190293	HUZZYIJZZCBOOF-MRVPVSSYSA-N	163.220	1.536	0	50	ADAA	
CC(C)(C)OC(=O)N1CCC1=O	40448246	URGXFCXAAYSLPO-UHFFFAOYSA-N	171.196	1.154	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](C)[C@H](NC)C1	44124171	NBOQWVLNNYXZDZ-OPRDCNLKSA-N	199.294	1.574	0	50	ADAA	
CC(=O)Oc1cc(C(=O)O)ccc1F	71654869	VQMWRZKDSKMABY-UHFFFAOYSA-N	198.149	1.449	0	50	ADAA	
O=C(O)Cc1ncc(Cl)cc1F	77031919	LRZZWXBVJOCXJS-UHFFFAOYSA-N	189.573	1.501	0	50	ADAA	in-vitro
CCC1(CN)CCN(C(C)C)CC1	77271737	HSDOWKKZPPLFAB-UHFFFAOYSA-N	184.327	1.846	0	50	ADAA	
C[C@]1(O)C[C@H]2CC[C@H]1C2	100299454	QBAQBGVSOIIKBF-FXQIFTODSA-N	126.199	1.557	0	50	ADAA	
O=C(O)C12CCC(F)(CC1)C2	146482747	SCBFOJOUNIPAOX-UHFFFAOYSA-N	158.172	1.743	0	50	ADAA	
COc1ccccc1[C@H](CO)OC	218777526	MOZNIHNPJZRBMC-JTQLQIEISA-N	182.219	1.375	0	50	ADAA	
CCOC(=O)[C@@H]1[C@H](C)C[C@H](C)N[C@@H]1C	675050896	ZBCGCJNPSKFGBN-UTINFBMNSA-N	199.294	1.572	0	50	ADAA	
C[C@H](N)[C@H]1COc2cc(F)ccc2C1	675064163	WTTJRDXOGVHYAG-IONNQARKSA-N	195.237	1.724	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C	701035988	WCDISIAOEUSLAW-GHCJXIJMSA-N	183.251	1.101	0	50	ADAA	
Nc1ccc2nonc2c1Cl	1772715899	UWHUDROCNNPWCU-UHFFFAOYSA-N	169.571	1.458	0	50	ADAA	
c1cncc([C@@]23CCNC[C@H]2C3)c1	1857781692	UESQVLMSRRRBQA-MNOVXSKESA-N	174.247	1.333	0	50	ADAA	
CCOc1ccc(NC(=O)CO)cc1	1422	UJUHYRDNSIRHHG-UHFFFAOYSA-N	195.218	1.016	0	50	ADAA	in-man
O=C1CSC2(CCCCC2)N1	105015	MHTZRDHAPSMSNK-UHFFFAOYSA-N	171.265	1.510	0	50	ADAA	
CS(=O)(=O)c1ccccc1	165307	JCDWETOKTFWTHA-UHFFFAOYSA-N	156.206	1.090	0	50	ADAA	in-vitro
CSc1nc2ccccc2c(=O)[nH]1	500047	LHZQTWZRKDRJGT-UHFFFAOYSA-N	192.243	1.645	0	50	ADAA	
CCOc1ccc(C=O)cc1OC	1410681	BERFDQAMXIBOHM-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	endogenous,in-man
COC(=O)CCc1cccc(O)c1	1433361	IIFOKIAATXLZIB-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	
C1CC[C@@H]2CCNC[C@H]2C1	1676197	NENLYAQPNATJSU-RKDXNWHRSA-N	139.242	1.786	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1CCNc2ccnn21	2537085	YIPHHUWPOZZPOU-YFKPBYRVSA-N	191.156	1.802	0	50	ADAA	
CC(=O)c1c(O)cccc1F	2572867	PSNPXFMLAVLPPP-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
Nc1ccnn1Cc1cccs1	3399149	KFEVMOCBDLBBKX-UHFFFAOYSA-N	179.248	1.575	0	50	ADAA	in-vitro
CC(=O)OC[C@H]1CCCCO1	4578576	PQIWIDSTJDBALT-MRVPVSSYSA-N	158.197	1.119	0	50	ADAA	
C[C@@H]1Cc2ccccc2C(=S)N1	5356070	IIQJIUVGFDXFAC-SSDOTTSWSA-N	177.272	1.896	0	50	ADAA	
NCc1nc2ccccc2o1	5771233	YKUMWOOPDHGKIR-UHFFFAOYSA-N	148.165	1.287	0	50	ADAA	in-vitro
Nc1nnc(-c2ccccc2)o1	8614564	CQSFYCBGVMWPCM-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
Cc1cc(=O)c2cc(F)ccc2[nH]1	8616811	BKXCHVFCJZJATJ-UHFFFAOYSA-N	177.178	1.976	0	50	ADAA	
CC(C)[C@H](N)C(=O)Nc1ccccc1	11958536	OVQXACDDVLRVJX-JTQLQIEISA-N	192.262	1.608	0	50	ADAA	
Cc1c2cccn2cc[n+]1C	15919706	ZDTAQAWWCUKGJD-UHFFFAOYSA-N	147.201	1.072	0	50	ADAA	
Cc1cnn(CC(C)C)c1N	19090108	VGNLOSPYMNAZTA-UHFFFAOYSA-N	153.229	1.430	0	50	ADAA	in-vitro
Nc1cc(Cl)nc(N2CCCC2)n1	19092218	HRPXQWIBWJPBPF-UHFFFAOYSA-N	198.657	1.312	0	50	ADAA	in-vitro
CCOc1cc(N)ccn1	19801114	HSPMUFVIWJXJHX-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
Nc1ccc2cnccc2n1	26438348	FNLYFJIEFIZBFC-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)c1ccc(N)cc1	33506499	JSQLPIGKVBUMBF-ZETCQYMHSA-N	179.219	1.545	0	50	ADAA	in-vitro
CCOC(=O)/C=C/C(F)F	34964111	WACKTOQGRVMXIO-ONEGZZNKSA-N	150.124	1.371	0	50	ADAA	in-vitro
O=Cc1c(O)ccnc1Cl	38534038	MWYNHWODAXORNR-UHFFFAOYSA-N	157.556	1.253	0	50	ADAA	
CC1(C(=O)O)CC(F)(F)C1	39066017	IBUYIDRQPFGVIL-UHFFFAOYSA-N	150.124	1.506	0	50	ADAA	in-vitro
CC1(C)C[C@@H](CN)CCO1	66055002	PEBUOYQIAGLEJO-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	in-vitro
CCNC(=O)CCc1ccc(F)cc1	70186878	SLEZBGMAKQQQRI-UHFFFAOYSA-N	195.237	1.894	0	50	ADAA	
Oc1cnn(C2CCCC2)c1	85483101	YWCRJNSISFQOCH-UHFFFAOYSA-N	152.197	1.704	0	50	ADAA	in-vitro
O=C1[C@H]2CC[C@@H]3C(=O)[C@@H]4CC[C@H]1[C@H]4[C@@H]23	102263415	LOBDTEAMNCFGCJ-JFFSLAIJSA-N	190.242	1.437	0	50	ADAA	
C[C@H]1CC[C@@H](C(=O)O)CC1	104693034	QTDXSEZXAPHVBI-LJGSYFOKSA-N	142.198	1.897	0	50	ADAA	in-vitro
Oc1cccc2cnncc12	113463181	FJXUDJZWIPEMKR-UHFFFAOYSA-N	146.149	1.335	0	50	ADAA	
Nc1cc(C(=O)O)cc(O)c1Cl	223156318	ACTUKDWAVAPWJI-UHFFFAOYSA-N	187.582	1.326	0	50	ADAA	
Nc1ccc(O)c(C(F)(F)F)n1	225792752	FZOCOQLLNZJMPF-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
Cc1cc(C(C)(C)O)cnc1C	307060267	IYJDTPGBDJKBDO-UHFFFAOYSA-N	165.236	1.926	0	50	ADAA	
CNc1nc(F)ccc1F	725378052	RXVAXJRYPOLLFM-UHFFFAOYSA-N	144.124	1.402	0	50	ADAA	
C=CC(=O)N1CCS[C@@H]2CC[C@H]21	888098046	AETHPLPTYBAHMZ-HTQZYQBOSA-N	183.276	1.279	0	50	ADAA	
CC1(C)CCO[C@H]1CCN	1535646167	KBLBABWGZOWWBO-ZETCQYMHSA-N	143.230	1.150	0	50	ADAA	
COc1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1	1857524617	UIWIYOREYXUDTM-XYYAHUGASA-N	190.246	1.630	0	50	ADAA	
COc1ccc(O[C@H](C)C(=O)O)cc1	73634	MIEKOFWWHVOKQX-SSDOTTSWSA-N	196.202	1.547	0	50	ADAA	endogenous,in-man
CS(=O)(=O)c1cccs1	95664	BNYLGFINMVZZGA-UHFFFAOYSA-N	162.235	1.152	0	50	ADAA	in-vitro
Nc1ccccc1C(=O)N1CCCC1	106731	AAHCONIDGZPHOL-UHFFFAOYSA-N	190.246	1.505	0	50	ADAA	in-vitro
CCOC(=O)CCc1ccc(O)cc1	152538	UFMFPPAZUJDUMY-UHFFFAOYSA-N	194.230	1.888	0	50	ADAA	biogenic,in-vitro
NC(=S)c1cccc(Cl)c1	166071	OQEBJXXIPHYYEG-UHFFFAOYSA-N	171.652	1.974	0	50	ADAA	in-vitro
COC(=O)c1c(C)cc(=O)oc1C	175087	VLYBFLKIZIACQH-UHFFFAOYSA-N	182.175	1.043	0	50	ADAA	biogenic,in-vitro
COC(=O)c1ccc(C)cc1	391965	QSSJZLPUHJDYKF-UHFFFAOYSA-N	150.177	1.782	0	50	ADAA	in-vitro
C[C@@H](O)c1cccc([C@@H](C)O)n1	392927	WLWCQBOYVAIZMF-RNFRBKRXSA-N	167.208	1.188	0	50	ADAA	
Cc1cccc(C(=O)N(C)C)c1	579322	SWYVHBPXKKDGLL-UHFFFAOYSA-N	163.220	1.697	0	50	ADAA	in-vitro
OC/C=C/c1ccccc1	1529427	OOCCDEMITAIZTP-QPJJXVBHSA-N	134.178	1.692	0	50	ADAA	endogenous,in-man
CC[C@@H](C)OC	2029845	FVNIMHIOIXPIQT-RXMQYKEDSA-N	88.150	1.431	0	50	ADAA	in-vitro
CC(C)C[C@@H](C)O	2041094	WVYWICLMDOOCFB-ZCFIWIBFSA-N	102.177	1.413	0	50	ADAA	
NCCCN1CCCCCC1	2163878	FXTRRLIESPAUHT-UHFFFAOYSA-N	156.273	1.211	0	50	ADAA	
CC(C)(C)SCCN	2510156	NXALBHIRLFDURB-UHFFFAOYSA-N	133.260	1.477	0	50	ADAA	in-vitro
CC(C)c1csc(CN)n1	3710558	VSGIPJCMOMQAOQ-UHFFFAOYSA-N	156.254	1.725	0	50	ADAA	in-vitro
C[C@H]1CCCC(=O)C1	3860607	UJBOOUHRTQVGRU-LURJTMIESA-N	112.172	1.766	0	50	ADAA	endogenous,in-man
COc1cc(C)ccc1N	5160498	CJJLEUQMMMLOFI-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
C/C(=C\C(=O)O)C(F)(F)F	5226673	QRRCTLYMABZQCS-NSCUHMNNSA-N	154.087	1.580	0	50	ADAA	
OCc1cccc(Cl)n1	6093449	YKZFSISAODWSQG-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
Cc1cncnc1Cl	14982420	RPDVPWWBNQKLAS-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
Oc1ccc(Br)nc1F	21982774	UWFUYQNHOZTXSF-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	in-vitro
Nc1ccc[nH]c1=S	26896213	ADMMJKIQWOJMSK-UHFFFAOYSA-N	126.184	1.326	0	50	ADAA	in-vitro
Nc1ccc2cc[nH]c(=O)c2c1	34580013	YLYZPUIUNDCIRG-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	
Brc1cnc2ccnn2c1	44682172	VDHTXLUCUNPVLO-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	
CC(=O)C[C@]1(C)C[C@H](C)C(=O)O1	45027635	RAXRMYHHFHRYRG-RCOVLWMOSA-N	170.208	1.307	0	50	ADAA	
CC(C)C(=O)[C@@H]1CCCCC1=O	45074622	PFOYYSGBGILOQZ-MRVPVSSYSA-N	168.236	1.971	0	50	ADAA	in-vitro
O=C(c1ccc(F)cc1)n1ccnc1	49806539	QSGSBDYTNHSOQM-UHFFFAOYSA-N	190.177	1.711	0	50	ADAA	
Fc1ccc(CNC2COC2)cc1	71792156	KFDVWDVIAVCYNZ-UHFFFAOYSA-N	181.210	1.314	0	50	ADAA	
Nc1nc2cc(C(=O)O)ccc2o1	73639537	HDSPGGFTQAEPDL-UHFFFAOYSA-N	178.147	1.108	0	50	ADAA	
FC(F)(F)I	95682060	VPAYJEUHKVESSD-UHFFFAOYSA-N	195.909	1.941	0	50	ADAA	
CC1=C[C@@H](C)[C@@]2(CO)COC[C@H]1[C@H]2C	135824202	GWTGCUSOBOCMIY-DDHJBXDOSA-N	196.290	1.844	0	50	ADAA	
N[C@H]1C[C@H]2C[C@H]1CC2(F)F	199788084	IHRPFJIOQZHOJA-JKUQZMGJSA-N	147.168	1.379	0	50	ADAA	
Fc1cnc(N[C@@H]2CCSC2)nc1	227758914	FTVPGGXRFVUHJI-SSDOTTSWSA-N	199.254	1.533	0	50	ADAA	
CC1(C)C(=O)N[C@H]1c1cccnc1	238860515	ZPMBCYNDALLEPZ-QMMMGPOBSA-N	176.219	1.279	0	50	ADAA	in-vitro
C1CCN(C[C@H]2C[C@@H]3CNC[C@@H]3C2)C1	601012568	NHFLHIXQDPNIAX-ZSBIGDGJSA-N	194.322	1.328	0	50	ADAA	
NCC12CC(C1)[C@@H](C(F)(F)F)O2	1857780513	MPCVEFWFNTXWDI-XRVVJQKQSA-N	181.157	1.055	0	50	ADAA	
c1ccc2snnc2c1	31178	FNQJDLTXOVEEFB-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	in-vitro
Cc1c(O)cccc1O	154621	ZTMADXFOCUXMJE-UHFFFAOYSA-N	124.139	1.406	0	50	ADAA	in-vitro
Cc1cccc2nonc12	157779	PTXJEYIAUIOTSH-UHFFFAOYSA-N	134.138	1.531	0	50	ADAA	in-vitro
CCOc1ccncc1N	331030	XHEMFRKTOJUJJX-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	
Cc1ccc(-n2cc(CN)cn2)cc1	333412	RCNOGBTYXWGREU-UHFFFAOYSA-N	187.246	1.639	0	50	ADAA	
CC(C)O[C@H]1CCCC[C@@H]1O	397504	DEKLMTVOQOWFOL-IUCAKERBSA-N	158.241	1.715	0	50	ADAA	
COc1cccnc1	403175	UMJSCPRVCHMLSP-UHFFFAOYSA-N	109.128	1.090	0	50	ADAA	biogenic,in-vitro
O=C(O)c1ccc(Cl)cc1O	406915	LWXFCZXRFBUOOR-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
CCC(=O)Nc1ccc(N)cc1OC	569983	MZWSGDHOSFVXCS-UHFFFAOYSA-N	194.234	1.626	0	50	ADAA	in-vitro
O=Cc1cccn1-c1ncccn1	1527338	RYDIJFWGFYURLN-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
C=C=C(C)C	1699502	PAKGDPSCXSUALC-UHFFFAOYSA-N	68.119	1.738	0	50	ADAA	
C/C=C/C(=O)OCC(C)C	1850965	XDOWKOALJBOBBL-SNAWJCMRSA-N	142.198	1.762	0	50	ADAA	
Cc1cccc(S(C)(=O)=O)c1	2511108	HWCMIABYHBVAJW-UHFFFAOYSA-N	170.233	1.399	0	50	ADAA	
COc1cc2c(cc1OC)[C@H](CN)C2	3590957	JDZSBHBIJDIACW-QMMMGPOBSA-N	193.246	1.302	0	50	ADAA	in-vitro
Cc1c[nH]c(C)c1CCC(=O)O	4202577	SAGABBLUUSFKNW-UHFFFAOYSA-N	167.208	1.649	0	50	ADAA	
CCc1ccc(C[C@@H]2CCCN2)nc1	4234771	DXHITMAEHYBQOL-NSHDSACASA-N	190.290	1.939	0	50	ADAA	in-vitro
CC1=C[C@H](O)[C@H]2C[C@@H]1C2(C)C	4410593	WONIGEXYPVIKFS-YIZRAAEISA-N	152.237	1.970	0	50	ADAA	endogenous,in-man
O=C(O)CC[C@@H]1CCCO1	4974329	WUPHOULIZUERAE-LURJTMIESA-N	144.170	1.030	0	50	ADAA	in-vitro
COC[C@@H](C)N[C@@H]1CCSC1	4996407	KTZJJEXSRMYNJO-HTQZYQBOSA-N	175.297	1.116	0	50	ADAA	
CC[C@H](Cc1ccccc1)NC(N)=O	5005413	GZHXWVYCJHBMBX-SNVBAGLBSA-N	192.262	1.676	0	50	ADAA	
COc1cc(S)cc(OC)c1	8469675	XGZPXJQXMHEIIJ-UHFFFAOYSA-N	170.233	1.993	0	50	ADAA	in-vitro
CNCc1ccc2c(ccn2C)c1	12370266	SPRYNBKTIVXUOJ-UHFFFAOYSA-N	174.247	1.898	0	50	ADAA	in-vitro
OC[C@H]1CCc2ccccc2C1	17314855	WWPWWAHQDTYCPM-VIFPVBQESA-N	162.232	1.784	0	50	ADAA	in-vitro
COC(=O)COCc1ccccc1	20302816	QNEIZSSWCVSZOS-UHFFFAOYSA-N	180.203	1.376	0	50	ADAA	in-vitro
O=C1CCC(CCO)CC1	22112829	BCEXHABGXALHQU-UHFFFAOYSA-N	142.198	1.128	0	50	ADAA	in-vitro
CNC(=O)[C@@H](C)Oc1ccccc1C	33445208	OKDJTZNAMBAFIX-SECBINFHSA-N	193.246	1.508	0	50	ADAA	
CCOc1cccc(F)c1CN	36307089	AOWNXEJSVUTGMF-UHFFFAOYSA-N	169.199	1.683	0	50	ADAA	
Cn1cc(C(=O)O)c2cccnc21	38523247	KHIJNUGJNMUEFX-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
CC(=O)Nc1ncccc1Cl	43160318	OBYICIWKNARJHT-UHFFFAOYSA-N	170.599	1.693	0	50	ADAA	
FC1(F)C[C@@H]2CC[C@H](C1)N2	68577049	AKJFMHVBXXBGNT-OLQVQODUSA-N	147.168	1.536	0	50	ADAA	in-vitro
CN[C@@H](CN1CCCCC1)C1CC1	68893612	NZZAHGODAJSKSA-NSHDSACASA-N	182.311	1.470	0	50	ADAA	
CNc1cncc(Br)c1	91366395	AAQZNDQSCOUIEE-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	
C[C@H]1COc2ccccc2CN1	95348097	BJWDNTHNWRNSAZ-QMMMGPOBSA-N	163.220	1.557	0	50	ADAA	in-vitro
CN(C)[C@H](CN)C1CCCCC1	95348466	SKVJPJNCPKDEAF-SNVBAGLBSA-N	170.300	1.456	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C)N(N=O)C2=O	100811910	IXBNWGCVVHAYOT-IMTBSYHQSA-N	182.223	1.705	0	50	ADAA	
CN1C(=O)[C@@H]2CCC=CCC[C@@H]21	101036170	KMMWDBIELHXQQH-BDAKNGLRSA-N	165.236	1.573	0	50	ADAA	
NC1[C@H]2CC3C[C@H]1CC(F)(C3)C2	115591644	AKFUJNGUKUKGGD-NCVQKCBWSA-N	169.243	1.862	0	50	ADAA	in-vitro
CNC(=O)[C@H]1CCCc2cccnc21	143928116	PRVPODINOXUCLD-VIFPVBQESA-N	190.246	1.248	0	50	ADAA	
CC(C)(C)[C@H](N)C1(O)CCCC1	150023790	QVSUNLULOGJMAU-QMMMGPOBSA-N	171.284	1.665	0	50	ADAA	
N[C@H]1CNCC[C@@H]1C1CCCCC1	214315489	FILXCXWRYGLWJU-MNOVXSKESA-N	182.311	1.504	0	50	ADAA	
CC[C@H](C)N[C@H]1CCCC[C@H]1O	238854728	OXRXQNDJSYCGOY-LPEHRKFASA-N	171.284	1.678	0	50	ADAA	
C[C@H]1CNCCC[C@]1(O)C(F)(F)F	248095671	XYNRXHIKRBEAIV-NKWVEPMBSA-N	197.200	1.299	0	50	ADAA	
CC1(C)CNC[C@@H]2CCO[C@@H]2C1	1536220450	OAXMHUSPYKBONJ-DTWKUNHWSA-N	169.268	1.411	0	50	ADAA	
O=Cc1ccnn1-c1cccnc1	1857781072	OHKVMOFMMZMFPO-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	
COc1cccc(N2CCCC2=O)c1	401192	AKODNVGCZKBUNT-UHFFFAOYSA-N	191.230	1.822	0	50	ADAA	
COC(=O)C1CCC(C(=O)O)CC1	1664314	ZQJNPHCQABYENK-UHFFFAOYSA-N	186.207	1.050	0	50	ADAA	in-vitro
CO[C@H]1Cc2ccccc2[C@H]1O	1665468	HHDAJAIRUMQKGP-VHSXEESVSA-N	164.204	1.291	0	50	ADAA	
C=CC(=O)OCCCCOC(=O)C=C	2004470	JHWGFJBTMHEZME-UHFFFAOYSA-N	198.218	1.225	0	50	ADAA	in-vitro
OCc1ccc(F)c(Cl)c1	2382237	KRQHBUXUXOPOON-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
O=C(O)CCCCCCO	2384180	PNAJBOZYCFSQDJ-UHFFFAOYSA-N	146.186	1.014	0	50	ADAA	in-vitro
O=C1CCc2cc(O)ccc2N1	3957998	HOSGXJWQVBHGLT-UHFFFAOYSA-N	163.176	1.277	0	50	ADAA	in-vitro
CN(C)c1ncnc2c1CCCC2	4072721	KNGNDMSBXJTSQP-UHFFFAOYSA-N	177.251	1.421	0	50	ADAA	
N[C@@H]1CCc2ccccc2C1	4721990	LCGFVWKNXLRFIF-SNVBAGLBSA-N	147.221	1.503	0	50	ADAA	in-vivo
Cn1ccc2c(C(=O)O)cccc21	12370304	FUPJJUHCLDXVGX-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	in-vitro
CC(C)c1cc(CO)on1	12399022	VMKFKVLYULJWFN-UHFFFAOYSA-N	141.170	1.290	0	50	ADAA	in-vitro
Clc1cccc2c1CCNC2	16082958	OHOZWCJUZQXMAW-UHFFFAOYSA-N	167.639	1.986	0	50	ADAA	in-vitro
C[C@@H](CO)COCc1ccccc1	16124973	NGRZOWQXYGMVQS-JTQLQIEISA-N	180.247	1.832	0	50	ADAA	in-vitro
COc1c(F)ccc(F)c1C=O	16158107	CRIGYCXILOWIKP-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CCC[C@H]1CCNC1	19090925	RKFKEXKTXWGBCN-ZETCQYMHSA-N	113.204	1.396	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccc(CN)cc1	19722292	BVDGBUDGPHRCNX-UHFFFAOYSA-N	192.262	1.284	0	50	ADAA	
CCOC(=O)c1[nH]c(C)c(C)c1N	39116599	RUCKEQXDHWOWNP-UHFFFAOYSA-N	182.223	1.390	0	50	ADAA	in-vitro
C[C@@H]1CCN[C@H](C(F)(F)F)C1	60280103	WAZJVLNXDYCATL-RITPCOANSA-N	167.174	1.937	0	50	ADAA	
COC(=O)c1cccc2nccnc12	72482085	LCDDKBKKXKEGPK-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
O=C(O)C1(COCC(F)(F)F)CC1	236410760	UHLVTONDWVQQAM-UHFFFAOYSA-N	198.140	1.430	0	50	ADAA	
C[S@](=N)(=O)c1cccc(F)c1	238853545	JYNYOKMYFVAGNO-NSHDSACASA-N	173.212	1.861	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CC=CCN1	521399048	JTADKDUYBUICAG-UHFFFAOYSA-N	184.239	1.298	0	50	ADAA	
CON(C[C@@H]1C[C@H]2CC[C@H]1C2)C(C)=O	817034532	ZBOXCEQXODEHGU-DCAQKATOSA-N	197.278	1.833	0	50	ADAA	
CN1C(=O)c2ccccc2[S@@]1(=N)=O	1857779479	XXZOIRQTIIWZRI-ZDUSSCGKSA-N	196.231	1.093	0	50	ADAA	
O=C(O)[C@H]1CCC[C@@H](C(F)(F)F)O1	1857786951	RAHAKZJVFNMJQF-UHNVWZDZSA-N	198.140	1.571	0	50	ADAA	
C[C@H]1CCC[C@H](C)C1O	1587614	MOISVRZIQDQVPF-BQBZGAKWSA-N	128.215	1.803	0	50	ADAA	in-vitro
O=c1ccc2ccccc2cc1O	1664744	QNVQFWMESMXFLQ-UHFFFAOYSA-N	172.183	1.906	0	50	ADAA	
COc1cccc(C(C)=O)c1O	1678784	VZEOJJIAYZCDPI-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	
COc1ccccc1C(=O)C=O	5240944	FOEJETVWOFOEDE-UHFFFAOYSA-N	164.160	1.077	0	50	ADAA	
OC[C@@H]1CCN(C2CCCC2)C1	11892497	FJFRWUWFQYXXNP-SECBINFHSA-N	169.268	1.243	0	50	ADAA	in-vitro
Nc1cc(O)ccc1F	11919363	VJCSFNNTQGRAKH-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
Cc1cnn(-c2ccc(N)cc2F)c1	12395405	ZOCYAVCCCBDDCL-UHFFFAOYSA-N	191.209	1.902	0	50	ADAA	
CC(C)(N)c1ccc2c(c1)OCCO2	19673403	YPFDLRYEJXXVQK-UHFFFAOYSA-N	193.246	1.652	0	50	ADAA	in-vitro
Clc1cccnc1N1CCOCC1	19721263	KCKQIVLNKGDTGJ-UHFFFAOYSA-N	198.653	1.572	0	50	ADAA	in-vitro
Cc1n[nH]c(C)c1[C@@H](C)O	26546784	GIZKZNQKAGBVAE-ZCFIWIBFSA-N	140.186	1.080	0	50	ADAA	in-vitro
CC[C@@H]1CCNC(=O)CC1	35359187	APUFXJFIQXSTFQ-ZETCQYMHSA-N	141.214	1.313	0	50	ADAA	in-vitro
Nc1cc(C2CCC2)ccn1	44118935	ACBYVFFDNPOOJG-UHFFFAOYSA-N	148.209	1.931	0	50	ADAA	
CNC(=O)Cc1ccccc1Cl	60233898	FJVUQHBJXQNKHS-UHFFFAOYSA-N	183.638	1.629	0	50	ADAA	in-vitro
Cc1ccn(C(=O)OC(C)(C)C)n1	82046441	ODYFCIJRCTUHSV-UHFFFAOYSA-N	182.223	1.975	0	50	ADAA	in-vitro
CC1(C)C[C@H](N)C(C)(C)O1	82707687	DZFSGYLVKWWWMW-LURJTMIESA-N	143.230	1.291	0	50	ADAA	in-vitro
OC1(c2ccccc2)CSC1	84331023	CDDHGQPGBONCCP-UHFFFAOYSA-N	166.245	1.621	0	50	ADAA	
COCCNc1ncc(Cl)cn1	93536265	PUCSDAKEPZARAG-UHFFFAOYSA-N	187.630	1.188	0	50	ADAA	
N=C(NO)c1cccc(Cl)n1	118199242	UIUWXCOGAIVVMN-UHFFFAOYSA-N	171.587	1.039	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C=CC[C@@H](C1)C2=O	169616306	SMLQNVSNMBQBPC-GJMOJQLCSA-N	180.203	1.242	0	50	ADAA	in-vitro
C[C@H]1C(=O)Nc2nc(Cl)ncc21	238436931	RCLGDKWRHABMQT-GSVOUGTGSA-N	183.598	1.186	0	50	ADAA	in-vitro
C[C@@]12CCNC[C@H]1C2(F)F	238854086	MRRJNXMDOXBSNV-PHDIDXHHSA-N	147.168	1.251	0	50	ADAA	in-vitro
CN1c2ccccc2[C@@H]2CNCC[C@H]21	250374601	JZNDLEDDYQQRAL-CMPLNLGQSA-N	188.274	1.582	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCC(C)(C)CO1	711215361	MSTMALDHSXCWNI-VIFPVBQESA-N	197.278	1.494	0	50	ADAA	
O=C(O)COc1cccnc1Cl	738619913	ULYVPNIRNXVJOX-UHFFFAOYSA-N	187.582	1.198	0	50	ADAA	
c1cncc([C@]23CCNC[C@@H]2C3)c1	1857781694	UESQVLMSRRRBQA-WDEREUQCSA-N	174.247	1.333	0	50	ADAA	
Cc1cc(C)c(C(N)=O)c(Cl)n1	53859	NNBAGQPBTCYTKF-UHFFFAOYSA-N	184.626	1.451	0	50	ADAA	in-vitro
Nc1nnc(-c2ccccc2F)s1	63851	COIYYVXYSKVNIO-UHFFFAOYSA-N	195.222	1.926	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CCC2=O	162147	HODOSJNSRPXYBH-UHFFFAOYSA-N	147.177	1.398	0	50	ADAA	in-vitro
CC[C@@H](O)C(=O)OC(C)(C)C	388769	UPRLOYNUXQZAPJ-ZCFIWIBFSA-N	160.213	1.099	0	50	ADAA	
O=C(O)C1CC=CC1	396187	XVSYDLITVYBCBD-UHFFFAOYSA-N	112.128	1.037	0	50	ADAA	in-vitro
C1CSC1	1686922	XSROQCDVUIHRSI-UHFFFAOYSA-N	74.148	1.123	0	50	ADAA	in-vitro
O=C(O)C12CCC(CO)(CC1)CC2	1724923	CPVMAYNPSFMOGK-UHFFFAOYSA-N	184.235	1.404	0	50	ADAA	in-vitro
OC1C2CC3CC(C2)CC1C3	1733114	FOWDOWQYRZXQDP-UHFFFAOYSA-N	152.237	1.803	0	50	ADAA	biogenic,in-vitro
Cc1cccc(OC[C@@H](C)O)c1	2556881	DKTVQFUMIUPSGI-SECBINFHSA-N	166.220	1.755	0	50	ADAA	in-vitro
Cc1ccccc1NC(=O)C(=O)O	2571635	PORKFZUSLXVORE-UHFFFAOYSA-N	179.175	1.018	0	50	ADAA	in-vitro
CCCCSC[C@@H](O)COCC	2875090	JJFVINIJIFAVCI-VIFPVBQESA-N	192.324	1.917	0	50	ADAA	
CC[C@@H]1CCCCN1CCCN	2944783	BVQNBPJFOANOTF-SNVBAGLBSA-N	170.300	1.600	0	50	ADAA	in-vitro
COc1ccccc1C[C@@H](C)N	4957092	VBAHFEPKESUPDE-MRVPVSSYSA-N	165.236	1.585	0	50	ADAA	in-vivo
OCc1n[nH]c2ccccc12	5889271	NFAIOOKNXAXEBY-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
CC(=O)c1c(O)ccc2[nH]cnc12	12380059	PDCKDXXHFAABGT-UHFFFAOYSA-N	176.175	1.471	0	50	ADAA	
CCCC(=O)NC1CCN(CC)CC1	16606134	QDDWYZAEYVGDRK-UHFFFAOYSA-N	198.310	1.387	0	50	ADAA	
O=c1ccc2cccc(F)c2[nH]1	38537662	OGPLOEMLZOLURH-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
COC(=O)[C@@](C)(CO)c1ccccc1	43214823	SQYUNXUOZKVKPZ-NSHDSACASA-N	194.230	1.110	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)[C@H](N)c1ccccc1	44139033	KVMIEZCRDGCHLN-WPRPVWTQSA-N	193.246	1.496	0	50	ADAA	in-vitro
CC(C)n1ncnc1Br	67425101	HEYZCRUOGYRTFE-UHFFFAOYSA-N	190.044	1.622	0	50	ADAA	in-vitro
O=C(O)c1ccc(Cl)nc1O	71025879	HLXITPCEBVXBDJ-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	in-vitro
Nc1nsc2ncccc12	72482101	NVOYVQKFZVOHPB-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	
C/C=C/C[C@H]1CCCNC1=O	133778924	IRVYJPZFFCKHSH-SGJFDWMWSA-N	153.225	1.479	0	50	ADAA	in-vitro
C[C@]1(CN)OCCc2sccc21	198483132	NIBDYNBWJDEMKA-SECBINFHSA-N	183.276	1.495	0	50	ADAA	in-vitro
COC[C@H](C)Nc1ccc(F)nc1	221261954	XKJXCFFVEKFUMO-ZETCQYMHSA-N	184.214	1.668	0	50	ADAA	
NC[C@@H]1C[C@@H]2CCCC[C@H]2O1	307066116	VFONSNQWJVXRFM-XHNCKOQMSA-N	155.241	1.293	0	50	ADAA	
CNC(=O)c1cc(N)c(F)cc1C	307675592	FVSGDQCUVZNJAT-UHFFFAOYSA-N	182.198	1.076	0	50	ADAA	
COC(=O)c1c(C)[nH]c(C)c1C(C)=O	113280	UXCLCGWWOLCBQA-UHFFFAOYSA-N	195.218	1.621	0	50	ADAA	
O=Cc1ccc2nccnc2c1	238386	UGOIXUFOAODGNI-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	in-vitro
C[C@H]1CC(=O)CC(C)(C)C1=O	391989	HVHHZSFNAYSPSA-LURJTMIESA-N	154.209	1.581	0	50	ADAA	endogenous,in-man
O=C1Nc2c(Cl)cccc2C1=O	1593654	MPLXQMMMGDYXIT-UHFFFAOYSA-N	181.578	1.475	0	50	ADAA	in-vivo
OCc1cccc2cnccc12	2513732	HSPKIXPRSRGOQK-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1OCC2	2567294	UHXBMSNEECJPSX-UHFFFAOYSA-N	164.160	1.320	0	50	ADAA	in-vitro
Cc1ccc2c(c1)NC(=O)CO2	3883825	JSBZPNRRLJLZBE-UHFFFAOYSA-N	163.176	1.326	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)C(F)(F)F	4290201	FFZMMBKGTNDVRX-VKHMYHEASA-N	156.103	1.660	0	50	ADAA	in-vitro
Nc1cc(=O)[nH]n1C1CCCCC1	5730959	WSKUESZJRGGBRL-UHFFFAOYSA-N	181.239	1.264	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2cc(O)ccc12	8686098	MYEVEFULPUKTSZ-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	
O=C(O)[C@H]1CCc2ccc(O)cc2C1	12649916	DCMQTTORXXHHBL-QMMMGPOBSA-N	192.214	1.582	0	50	ADAA	in-vitro
CCOC(=O)CN1[C@H](C)CCC[C@H]1C	14194256	JYBUIEFDKQAFSU-NXEZZACHSA-N	199.294	1.812	0	50	ADAA	
OCc1ccc(OCC2CC2)cc1	20435098	ZNKLAISUBPQUMH-UHFFFAOYSA-N	178.231	1.968	0	50	ADAA	in-vitro
COc1ccncc1Cl	21982032	OFJIIJJCVDJQFW-UHFFFAOYSA-N	143.573	1.744	0	50	ADAA	in-vitro
O=C1CCc2ccc3c(c21)CCO3	22005756	ZZUIZMWFNOKNLN-UHFFFAOYSA-N	174.199	1.750	0	50	ADAA	in-vitro
CCCSc1nccn1C	37627044	HWCGLRCZQQANFM-UHFFFAOYSA-N	156.254	1.922	0	50	ADAA	
O=C(O)c1nc2[nH]ccc2cc1F	66054272	ULJRJQSSOOGJAG-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
C[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@@H]1O	71786149	BINGGDNIAGPACQ-AATLWQCWSA-N	198.262	1.156	0	50	ADAA	
Cc1cnc(F)c(O)c1	72265975	QGARNFBBEGRKKG-UHFFFAOYSA-N	127.118	1.235	0	50	ADAA	in-vitro
N[C@H](CCO)c1ccnc(Cl)c1	83276797	KSARUZNRHFDZMO-SSDOTTSWSA-N	186.642	1.117	0	50	ADAA	
Oc1nc(=S)[nH]c2[nH]ccc12	89221605	QCZHCRBHXAFBDJ-UHFFFAOYSA-N	167.193	1.326	0	50	ADAA	in-vitro
C[C@H]1CN(C(=O)OC(C)(C)C)CC1=O	114905721	JMDHMXMRWKYDGZ-ZETCQYMHSA-N	199.250	1.442	0	50	ADAA	in-vitro
Cc1cc(O)cc(=O)n1CC(C)C	170626166	HOOFJUKQBXJLRB-UHFFFAOYSA-N	181.235	1.518	0	50	ADAA	
COC(=O)[C@@H]1CC[C@@H](O)CC1(C)C	238337204	VJVIIWLPMNHABH-SFYZADRCSA-N	186.251	1.347	0	50	ADAA	
COC(=O)[C@H]1C[C@H](N)CCC1(C)C	306953157	FOEUPILNBNWENQ-HTQZYQBOSA-N	185.267	1.313	0	50	ADAA	
COC(=O)[C@@H](N)C(C(C)C)C(C)C	393556196	OGMYKOVHKCIHNW-VIFPVBQESA-N	187.283	1.415	0	50	ADAA	
CCC[C@H](N)C1(O)CC(C)(C)C1	958528209	OFBNBQXMDNFILA-QMMMGPOBSA-N	171.284	1.665	0	50	ADAA	
CC(C)(F)[C@](C)(F)C(=O)O	1772716617	JHZYGWWMPWUQND-ZCFIWIBFSA-N	152.140	1.547	0	50	ADAA	
O=C(O)[C@@H]1C[C@H](CC2CCC2)CN1	1772799759	NDBSPNIEEGBEQF-IUCAKERBSA-N	183.251	1.239	0	50	ADAA	
COC(=O)COc1ccc(C=O)cc1	221358	TVJPCDPSAWVMHA-UHFFFAOYSA-N	194.186	1.051	0	50	ADAA	biogenic,in-vitro
C[C@@H]1Cc2ccccc2S1(=O)=O	391486	JYOGGEJXQNWMET-SSDOTTSWSA-N	182.244	1.405	0	50	ADAA	
CC[C@H](C)OC(C)=O	394788	DCKVNWZUADLDEH-YFKPBYRVSA-N	116.160	1.348	0	50	ADAA	
COc1ccc(CC[C@H](C)N)cc1	1634317	JMHAKVPFYWWNOW-VIFPVBQESA-N	179.263	1.975	0	50	ADAA	in-vitro
CC[C@@H]1CCCC[C@@H]1O	1690977	CFYUBZHJDXXXQE-SFYZADRCSA-N	128.215	1.948	0	50	ADAA	in-vitro
C[C@H]1CCCCN1CCCO	1693790	JNSUUJLFWBSBME-VIFPVBQESA-N	157.257	1.243	0	50	ADAA	
CCOc1cc(C(=O)O)ccn1	4362879	ZGGJYLYCHXPTRY-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	
Cc1cccc(Cl)c1C(N)=O	5218651	ODGRDDQOHGVCHQ-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	in-vitro
COc1ncc(Br)s1	8614804	BGUMXMYDARUQAH-UHFFFAOYSA-N	194.053	1.914	0	50	ADAA	in-vitro
O=c1[nH]cccc1Br	8698110	YDUGVOUXNSWQSW-UHFFFAOYSA-N	173.997	1.137	0	50	ADAA	in-vitro
CCCNCc1ccc(C(=O)O)cc1	10474792	NDOMGDDUFBSBSM-UHFFFAOYSA-N	193.246	1.884	0	50	ADAA	
Nc1cccc(C(=O)N2CCCC2)c1	11731213	DKAPTTYZYHVSIO-UHFFFAOYSA-N	190.246	1.505	0	50	ADAA	in-vitro
OCc1ccc(Br)nc1	14989372	QPPDKOIDAYZUHN-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
Cc1n[nH]c2ccc(N)cc12	30952670	HQMYDRGGBUKAKP-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
CCNCCN1CCC(C)CC1	32445501	BEXZRZRCZHVZFM-UHFFFAOYSA-N	170.300	1.328	0	50	ADAA	in-vitro
O=Cc1ncc(Cl)s1	36533187	ROLHZJVHOWFADC-UHFFFAOYSA-N	147.586	1.609	0	50	ADAA	in-vitro
COC(=O)c1scnc1Cl	40166158	CFFMCXJJYDGJCF-UHFFFAOYSA-N	177.612	1.583	0	50	ADAA	
Cc1ccc(CCCN)s1	44279472	KXGJHODEJWQRRS-UHFFFAOYSA-N	155.266	1.948	0	50	ADAA	in-vitro
OCc1cc(C2CC2)no1	49584932	JSAGCRJDUAYEFD-UHFFFAOYSA-N	139.154	1.044	0	50	ADAA	in-vitro
CNC(=O)c1c(F)cccc1Cl	70187184	GVJAXHKPAIGQEM-UHFFFAOYSA-N	187.601	1.839	0	50	ADAA	
CC(C)Oc1ccc(O)cn1	95710778	WYVIORPZOIFQHH-UHFFFAOYSA-N	153.181	1.574	0	50	ADAA	
C[C@@H]1C=C2C(=O)O[C@@H]3CC[C@H](C1)[C@]23O	96032826	SOIISBQQYAGDKM-QJSROADHSA-N	194.230	1.019	0	50	ADAA	biogenic,in-vitro
O[C@@H]1C[C@H]2CC[C@H]1C2	100403329	ZQTYQMYDIHMKQB-LYFYHCNISA-N	112.172	1.167	0	50	ADAA	
C[C@]1(CO)CCN1Cc1ccccc1	198620568	WBDSZTLSLJMLIR-GFCCVEGCSA-N	191.274	1.643	0	50	ADAA	
OC1CCC(C(F)F)CC1	204710510	ROILISFRTKDLLD-UHFFFAOYSA-N	150.168	1.803	0	50	ADAA	
COC[C@@H](C)N[C@H]1C[C@H]2CC[C@H]1C2	251022689	ZKFVMPIAYPCFGB-RCWTZXSCSA-N	183.295	1.800	0	50	ADAA	
COc1ccc2c(c1)CC1(CC1)NC2	259555094	CTJLTBBCXZPASF-UHFFFAOYSA-N	189.258	1.874	0	50	ADAA	
NCCC[C@H]1CC1(Cl)Cl	334163843	MVFBASJLEUSPIM-YFKPBYRVSA-N	168.067	1.919	0	50	ADAA	
CO[C@@H](CN)C1CCC(F)(F)CC1	885617515	XDWFPLYMKIKDSA-QMMMGPOBSA-N	193.237	1.786	0	50	ADAA	
Nc1cncn1CC(F)(F)F	1565505331	OGSKYKSUIGDLIR-UHFFFAOYSA-N	165.118	1.028	0	50	ADAA	
O=C(O)c1ccccc1O	1554	YGSDEFSMJLZEOE-UHFFFAOYSA-N	138.122	1.090	0	50	ADAA	endogenous,fda
COc1ccc2c(=O)ccoc2c1	158055	ZIPLCYUNFCYCCT-UHFFFAOYSA-N	176.171	1.802	0	50	ADAA	
O=C1Cc2cc(Cl)ccc2N1	161358	WWJLCYHYLZZXBE-UHFFFAOYSA-N	167.595	1.835	0	50	ADAA	in-vitro
Nc1c(Cl)ccc2nsnc12	254834	MURNIACGGUSMAP-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	in-vitro
Cc1cccc(N2CCNC[C@H]2C)c1	266402	QDMCWIHRLTVLIY-LLVKDONJSA-N	190.290	1.793	0	50	ADAA	in-vitro
CCOc1ccc(CCO)cc1OC	405281	XYPMGJKFSRTMFY-UHFFFAOYSA-N	196.246	1.629	0	50	ADAA	
NCc1ccccc1Br	407047	NOYASZMZIBFFNZ-UHFFFAOYSA-N	186.052	1.908	0	50	ADAA	in-vitro
Nc1nccc2[nH]ccc12	1565269	AXIMEEWBBDTVHN-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H]1N	1602494	TYDMZADCGUWTCH-WDSKDSINSA-N	99.177	1.134	0	50	ADAA	in-vitro
C[C@@H]1NCCn2cccc21	2495721	JPXCPEMQVOKKFV-ZETCQYMHSA-N	136.198	1.152	0	50	ADAA	in-vitro
C=CC(=O)OCC(F)(F)C(F)F	2584317	VHJHZYSXJKREEE-UHFFFAOYSA-N	186.104	1.616	0	50	ADAA	in-vitro
CCCCSCC[C@@H](N)C(=O)O	4262113	LAXXPOJCFVMVAX-SSDOTTSWSA-N	191.296	1.322	0	50	ADAA	in-vitro
CC(=O)NCc1ccc(O)cc1	5856110	KVIZYCBDCWXNOQ-UHFFFAOYSA-N	165.192	1.028	0	50	ADAA	
Cc1cc(=O)[nH]c2ccc(F)cc12	6668251	YQUNFZJSJNYUCM-UHFFFAOYSA-N	177.178	1.976	0	50	ADAA	
NCc1ccccc1Cn1ccnc1	9466706	KQDQKIUTQYNZIO-UHFFFAOYSA-N	187.246	1.390	0	50	ADAA	in-vitro
Nc1ncc2c(F)cccc2n1	14982062	NXHNWFRDSLYMON-UHFFFAOYSA-N	163.155	1.351	0	50	ADAA	
Cc1ncnc(C)c1Br	16124086	WDMWXYZJJVYMHE-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	
CCOC(=O)N1CCC(=O)C1(C)C	16697855	HWPDAUHYYHRPNF-UHFFFAOYSA-N	185.223	1.196	0	50	ADAA	in-vitro
Cc1noc(-c2cccc(N)c2)n1	19093137	UBQBMEOGPUBDNQ-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CCNCCOc1ccc(C)cc1	19094292	YIYRHGHGFBFCDR-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
FC(F)(F)CNCC(F)(F)F	19735098	GTJGHXLFPMOKCE-UHFFFAOYSA-N	181.079	1.701	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1C=C[C@@H](O)C1	21984753	UWWUTEZECIYOCW-JGVFFNPUSA-N	199.250	1.201	0	50	ADAA	in-vitro
Cn1nccc1[C@@H](O)c1ccccc1	22012221	UYVGFRVKQOCGDA-NSHDSACASA-N	188.230	1.502	0	50	ADAA	in-vitro
FC1=CCC2(CC1)OCCO2	34624400	PUFPTTSOKWIOJA-UHFFFAOYSA-N	158.172	1.767	0	50	ADAA	
CC(=O)c1cccc2cn(C)nc12	36533327	UPNZBUHIUFAUGN-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	
Nc1cc(F)cc(S)c1	37668194	FQGILHKULUNBQQ-UHFFFAOYSA-N	143.186	1.697	0	50	ADAA	
COC(=N)c1ccncc1	38000597	NJHSZWGAZDIXPZ-UHFFFAOYSA-N	136.154	1.053	0	50	ADAA	
NN1CCC[C@@H]1c1ccccc1	38549156	PRKFHQWMICWPRU-SNVBAGLBSA-N	162.236	1.697	0	50	ADAA	
NCCc1c[nH]c2cccnc12	38876256	USCHHUMFWCCWJD-UHFFFAOYSA-N	161.208	1.064	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)C[C@@H]2CCCC[C@H]2N1	44138588	WBAFZRWAQJBNFG-XKSSXDPKSA-N	183.251	1.382	0	50	ADAA	in-vitro
COc1ccc(NN)c(F)c1	44563632	WGJOQGXZLIVFNT-UHFFFAOYSA-N	156.160	1.120	0	50	ADAA	
Cc1ccccc1N1CC[C@H](CN)C1	54956856	SBEIJCPBPVLYAQ-LLVKDONJSA-N	190.290	1.780	0	50	ADAA	in-vitro
CNC(=S)c1ccccc1NC	71773203	YNOOSVRLRNOXSA-UHFFFAOYSA-N	180.276	1.623	0	50	ADAA	
O=C(O)C1CCC(CCO)CC1	116113158	RBFZTRFBMDHRCX-UHFFFAOYSA-N	172.224	1.260	0	50	ADAA	
O=C1C[C@@]2(C[C@H]3CC[C@H]2C3)N1	159040400	IFMSPZUKCPZFIJ-ACLDMZEESA-N	151.209	1.065	0	50	ADAA	
C[C@]12CCNC[C@@H]1C2(Cl)Cl	225392481	YHVKEEDOKZTHIS-WDSKDSINSA-N	180.078	1.790	0	50	ADAA	in-vitro
COc1cc(O)cc(F)c1F	238394430	OJXFNBJURUJZBO-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	
C=Cc1ccc(O)cc1C=O	238714082	OBQUNPCJOSWNFJ-UHFFFAOYSA-N	148.161	1.848	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H](C2CCCC2)CN1	675059383	HAZPCRPHTKOLCY-UWVGGRQHSA-N	197.278	1.629	0	50	ADAA	
C=CC(=O)N1CC[C@@H]([C@@H]2CCCO2)C1	952880010	BEVQIFRXMJXCEN-ZJUUUORDSA-N	195.262	1.200	0	50	ADAA	
C=CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21	952888041	KBYLXFRZVVWMFE-AEJSXWLSSA-N	195.262	1.246	0	50	ADAA	
CN(C)C[C@@H](CC(=O)O)C(F)(F)F	1857782059	KDSQORLWJWYNSS-RXMQYKEDSA-N	199.172	1.201	0	50	ADAA	
O=Cc1cccn1Cc1ccccn1	1527328	YXISMHMPFYBWTP-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
C=CC(=O)OCCCC	1532055	CQEYYJKEWSMYFG-UHFFFAOYSA-N	128.171	1.516	0	50	ADAA	in-vitro
CCOCC	1657408	RTZKZFJDLAIYFH-UHFFFAOYSA-N	74.123	1.043	0	50	ADAA	in-man
CC(=O)Cc1nc2ccccc2[nH]1	1664722	ZECUELAGGOAWOP-UHFFFAOYSA-N	174.203	1.694	0	50	ADAA	
O[C@H]1CCNc2ccccc21	1729116	RYPZGQVVZOCWGK-VIFPVBQESA-N	149.193	1.536	0	50	ADAA	in-vitro
Fc1ccc(N2CCNCC2)c(F)c1	2149909	CMCSPBOWEYUGHB-UHFFFAOYSA-N	198.216	1.374	0	50	ADAA	
O=C1CCN(C2CCCCC2)CC1	2513926	QQYHUQVNANUTNM-UHFFFAOYSA-N	181.279	1.984	0	50	ADAA	in-vitro
O=Cc1cnccc1F	8698211	GYLWJSOFHBYFMQ-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	
Cc1ccc2c(c1)CCNC2	11597000	JQOUGGPGOWRLPX-UHFFFAOYSA-N	147.221	1.641	0	50	ADAA	in-vitro
C[C@@H](C(=O)O)N1CCC[C@@H](C)C1	11953961	OCZRLJCNPUUQIX-SFYZADRCSA-N	171.240	1.191	0	50	ADAA	in-vitro
CC(C)Cn1cncc1CO	12382421	QHLQRYOQMUYPSS-UHFFFAOYSA-N	154.213	1.031	0	50	ADAA	in-vitro
Cc1ccc(C)c(NC(=O)C(=O)O)c1	19092208	DSLMVFQUDGKGCJ-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	in-vitro
CC(C)C1(N)CC1	19092753	BCEQMDPSJGINGM-UHFFFAOYSA-N	99.177	1.134	0	50	ADAA	in-vitro
NCCN1CC[C@@H](c2ccccc2)C1	19735710	JYLXONWPLLPZGN-GFCCVEGCSA-N	190.290	1.435	0	50	ADAA	in-vitro
CN(C)CC[C@H](O)c1cccs1	21297816	XWCNSHMHUZCRLN-QMMMGPOBSA-N	185.292	1.733	0	50	ADAA	in-vitro
Cn1ncc2cc(CN)ccc21	36533302	ILYZCZGIDUYDOI-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
OCc1sccc1Cl	44198844	CAAOMIYPIICAKB-UHFFFAOYSA-N	148.614	1.894	0	50	ADAA	in-vitro
C[C@H]1C=CC2=C(CCC2)NC1=O	45027619	QGZBSUXDURPPIU-ZETCQYMHSA-N	163.220	1.747	0	50	ADAA	
Nc1ccc([C@H](N)C(F)(F)F)cc1	66055277	OBHDPXUAHBSVPI-ZETCQYMHSA-N	190.168	1.831	0	50	ADAA	
N[C@@H]1CCCC1(F)F	66351527	JBXAZJIGJLDLEM-SCSAIBSYSA-N	121.130	1.133	0	50	ADAA	in-vitro
Cc1ccnc(N2CCOCC2)c1	114666150	ZYFMSVSPGODTCZ-UHFFFAOYSA-N	178.235	1.227	0	50	ADAA	
NC(=O)c1ccc(Cl)c(Cl)n1	141210850	LDWCOJDHGJUTEZ-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	
Oc1ccnc(N2CCCCC2)c1F	261494066	PAABTDSMFOJSDH-UHFFFAOYSA-N	196.225	1.917	0	50	ADAA	
COc1ccc2cccnc2c1CN	521402018	XKVZTMCXRNSDND-UHFFFAOYSA-N	188.230	1.702	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21	536952276	VHPSMBLOFPORJW-DWOUCZDBSA-N	152.193	1.363	0	50	ADAA	in-vitro
Cc1nc[nH]c1-c1nccn1C1CC1	1875250267	KKXXSXDTZLTPKL-UHFFFAOYSA-N	188.234	1.917	0	50	ADAA	
Cc1nc(Cl)c(N)c(Cl)n1	160467	FKRXXAMAHOGYNT-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
CCOc1ccccn1	331682	LISKAOIANGDBTB-UHFFFAOYSA-N	123.155	1.480	0	50	ADAA	in-vitro
CCc1c(C)nc2cccc[n+]2c1C	390832	VKJPPZLXRNREBO-UHFFFAOYSA-N	187.266	2.000	0	50	ADAA	
CCCN(CCC)C[C@H](C)O	393673	LAOZQNBBEXGXBN-VIFPVBQESA-N	159.273	1.489	0	50	ADAA	in-vitro
NC(=O)N1CCCc2ccccc21	397629	ZAFBGRNWOGKKSP-UHFFFAOYSA-N	176.219	1.518	0	50	ADAA	
C[C@H]1CCC[C@H]1N	1602492	TYDMZADCGUWTCH-NTSWFWBYSA-N	99.177	1.134	0	50	ADAA	in-vitro
O=CC(=O)c1ccccc1	1634211	OJUGVDODNPJEEC-UHFFFAOYSA-N	134.134	1.068	0	50	ADAA	in-vitro,metabolite
CCCCC(=O)OCC	1648285	ICMAFTSLXCXHRK-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
CC(=O)C(F)(F)F	1693867	FHUDAMLDXFJHJE-UHFFFAOYSA-N	112.050	1.138	0	50	ADAA	in-vitro
O=C(O)COC1CCCCC1	2585659	GOLVMRZULJWHGT-UHFFFAOYSA-N	158.197	1.420	0	50	ADAA	in-vitro
C[C@]12CC[C@H](O)C=C1CCC[C@@H]2O	4825955	GEMVWTFQNXYPRO-DCAQKATOSA-N	182.263	1.619	0	50	ADAA	
CO[C@@H]1C=CCCC1	5124667	OKDKFTKUXADLSJ-SSDOTTSWSA-N	112.172	1.742	0	50	ADAA	
C1CC[C@@H]2CCN[C@H]2C1	5134038	PDELQDSYLBLPQO-SFYZADRCSA-N	125.215	1.539	0	50	ADAA	
C[C@H](O)c1ccccc1N	5141567	WBIYLDMSLIXZJK-LURJTMIESA-N	137.182	1.322	0	50	ADAA	in-vitro
Nc1n[nH]c2cccc(F)c12	6855063	HTMNYSASBRVPKD-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
CCCSc1nc(C)cc(=O)[nH]1	8628360	LLFARFYEGBEUFC-UHFFFAOYSA-N	184.264	1.580	0	50	ADAA	
CCNC(=O)c1ccc(N)cc1Cl	8732464	RMHURKMOAPIAQC-UHFFFAOYSA-N	198.653	1.672	0	50	ADAA	
CCn1nc(C2CC2)cc1N	12398045	BLOWQNCPKAFDCL-UHFFFAOYSA-N	151.213	1.363	0	50	ADAA	
CC(=O)Nc1cc(N)ccc1F	12505819	IKJGIOJFOJSYLD-UHFFFAOYSA-N	168.171	1.366	0	50	ADAA	
CCOC(=O)Cc1cccc(O)c1	14502875	NSQBADKMIYCCSC-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	in-vitro
O=C1CCSCC1	16046250	OVRJVKCZJCNSOW-UHFFFAOYSA-N	116.185	1.083	0	50	ADAA	in-vitro
Cc1ccc2[nH]ccc2n1	16678032	WGRRBPXKOSKCJO-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CN(C)C(OC(C)(C)C)N(C)C	19324224	HXRAMSFGUAOAJR-UHFFFAOYSA-N	174.288	1.208	0	50	ADAA	
Cc1nccn1CCCC(=O)O	19398055	ILAKRGWTYGOVOH-UHFFFAOYSA-N	168.196	1.056	0	50	ADAA	in-vitro
Cc1c(O)c(C=O)cc(C=O)c1O	30677896	PBDGBKWOAPXYHT-UHFFFAOYSA-N	180.159	1.031	0	50	ADAA	in-vitro
Clc1nc(Cl)c2c[nH]nc2n1	30678375	CTYPROOLWJDUTA-UHFFFAOYSA-N	189.005	1.660	0	50	ADAA	in-vitro
CSCC(C)(C)C(=O)O	34236408	FQIWBMWNNPWQTI-UHFFFAOYSA-N	148.227	1.460	0	50	ADAA	in-vitro
CCCCSCC(=O)OC	35162299	CBNVDXXHRGFAJU-UHFFFAOYSA-N	162.254	1.693	0	50	ADAA	
O=C(O)/C=C/c1cscn1	36895630	IXZOCDJVRALXCG-OWOJBTEDSA-N	155.178	1.241	0	50	ADAA	in-vitro
CNC[C@H](O)c1cc2ccccc2o1	38409888	HYWGNLXCGXQGDV-VIFPVBQESA-N	191.230	1.686	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H](C)CCC1=O	43214834	DDDSUQQCLRBPEY-NKWVEPMBSA-N	170.208	1.165	0	50	ADAA	
Cc1cc(C)c(-n2cnnc2)cc1N	44965578	DYXRZMXDKSXNRX-UHFFFAOYSA-N	188.234	1.466	0	50	ADAA	
NCC1(c2cccc(Cl)c2)COC1	75124355	MPCVOUQUNUQYNX-UHFFFAOYSA-N	197.665	1.567	0	50	ADAA	
COCCCN[C@H]1C[C@H]2CC[C@H]1C2	100864291	HNZZYTWEVTVZQF-DCAQKATOSA-N	183.295	1.801	0	50	ADAA	
O=C(O)c1ccc(Cl)c(F)c1O	238665924	VMGOWVXQNVKYON-UHFFFAOYSA-N	190.557	1.883	0	50	ADAA	
CN(C)[C@H]1CCC=CCC[C@H]1O	307981777	PCYULBQAZMOGHN-VHSXEESVSA-N	169.268	1.408	0	50	ADAA	
CCC(CC)C[C@H]1CCN[C@@H]1C(=O)O	388654078	AUYXPDTZUHULRC-ZJUUUORDSA-N	199.294	1.875	0	50	ADAA	
CC1(C)CCCO[C@@H]1CC(=O)O	1554770957	USNMHWNWOFHPTG-SSDOTTSWSA-N	172.224	1.666	0	50	ADAA	
O=C(O)c1ccc2cc[nH]c2c1	58267	GHTDODSYDCPOCW-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	in-vitro
Cc1cc(=O)n2ccccc2n1	134731	UUXFTJCUPHVPKZ-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	
Cc1noc(C)c1C=O	158502	TVAYXKLCEILMEA-UHFFFAOYSA-N	125.127	1.104	0	50	ADAA	in-vitro
NC(=S)c1ccsc1	161840	AFPMDKHZYQALNQ-UHFFFAOYSA-N	143.236	1.382	0	50	ADAA	in-vitro
Cn1cc2ccccc2n1	331078	OAZHXZJUWHKFMP-UHFFFAOYSA-N	132.166	1.573	0	50	ADAA	in-vitro
CCOc1ccc(C(=N)N)cc1	1444883	FLPFTRNWHJZQNE-UHFFFAOYSA-N	164.208	1.369	0	50	ADAA	in-vitro
CC(=O)NCCC(C)C	1583155	XWDCLPNMPBQWCW-UHFFFAOYSA-N	129.203	1.169	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1CCC2	1661342	QJQQSHWSGOMJDZ-UHFFFAOYSA-N	162.188	1.874	0	50	ADAA	in-vitro
COc1c(F)cc(C=O)cc1F	2527834	KBSLGHDKSCGXKQ-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1C[C@@H](C)O[C@H](C)O1	2539788	PHMNXPYGVPEQSJ-DTLFHODZSA-N	174.196	1.047	0	50	ADAA	in-vitro
C[C@H]1CC(=O)N(c2ccccc2)N1	2566522	NSVAOQFPUMLQNO-QMMMGPOBSA-N	176.219	1.316	0	50	ADAA	
C[C@@H]1CCCC[C@@H]1O	3861181	NDVWOBYBJYUSMF-RQJHMYQMSA-N	114.188	1.557	0	50	ADAA	in-vitro
CNCc1ccc(OC)c(F)c1	4205444	FQPMIWQXNDXPHW-UHFFFAOYSA-N	169.199	1.554	0	50	ADAA	in-vitro
NCCCCN1CCCCC1	4226746	ACOXURKIHJSMAC-UHFFFAOYSA-N	156.273	1.211	0	50	ADAA	in-vitro
O=C1NCCN1c1cccc(Cl)c1	5785074	XQRTVHGPSVYJAS-UHFFFAOYSA-N	196.637	1.870	0	50	ADAA	
CN[C@H](C)c1ccoc1	8535365	BNKBQZFCTFGJOU-ZCFIWIBFSA-N	125.171	1.560	0	50	ADAA	in-vitro
COC(=O)[C@@]1(C)CC[C@H](C)C1=O	34592309	UOVZDAQFOIXQDT-RCOVLWMOSA-N	170.208	1.165	0	50	ADAA	
Oc1nnc(-c2cccc(F)c2)o1	38538362	GIAHKLKFENXQJK-UHFFFAOYSA-N	180.138	1.581	0	50	ADAA	in-vitro
NC(=S)c1ccc2nc[nH]c2c1	82587850	SWADWMCPVIOXDO-UHFFFAOYSA-N	177.232	1.197	0	50	ADAA	
Brc1nccc2[nH]ncc12	87493330	OPTKCRUGKAZNCI-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
OC[C@H]1CNC[C@@H]1c1ccccc1F	96663768	IXXLXWFGKFQIDH-SCZZXKLOSA-N	195.237	1.121	0	50	ADAA	
[CH]1[CH][C]2[C]([CH]1)[C@H]1C=C[C@H]2C1	104297784	FDNADMUDVXEOJP-YUMQZZPRSA-N	129.182	1.968	0	50	ADAA	
CC[C@@H]1N=C(C)CS1	116062556	GKTIVNKILASSAW-ZCFIWIBFSA-N	129.228	1.930	0	50	ADAA	
CCC(=O)NC1CCC(N(C)C)CC1	205671806	YRVWNTPHASLQSI-UHFFFAOYSA-N	198.310	1.385	0	50	ADAA	
COC(=O)[C@@]1(C)CCC[C@H](N)C1	214005778	PYMSRNPVZDVUOZ-CBAPKCEASA-N	171.240	1.067	0	50	ADAA	
Cc1ccc(C(=N)NO)c(F)c1	584595030	VAFZTNBEYGKMHH-UHFFFAOYSA-N	168.171	1.438	0	50	ADAA	
CCC(=O)N(C)[C@H](C)c1nc(C)no1	654202226	FIUBBTBGMZYETJ-ZCFIWIBFSA-N	197.238	1.307	0	50	ADAA	
Cc1nc(CC(=O)O)c(C)s1	129010	FFPWICPYXBDRHM-UHFFFAOYSA-N	171.221	1.387	0	50	ADAA	in-vitro
Nc1ccc(O)c(Cl)c1	396100	ZYZQSCWSPFLAFM-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	
COc1c(C)cccc1C(=O)O	556359	KISMEIDIHLMTCQ-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
CCOC(=O)[C@@]1(C)CCCCC1=O	1561957	JPZANUHBLDNRJV-JTQLQIEISA-N	184.235	1.699	0	50	ADAA	
CCCNC(=O)c1ccccc1O	1596333	IJIQGUFVADZGKO-UHFFFAOYSA-N	179.219	1.532	0	50	ADAA	
CN(C)Cc1ccncc1	1662338	VJOFNWDVXXUHAG-UHFFFAOYSA-N	136.198	1.143	0	50	ADAA	
Nc1nnc(C2CCCC2)s1	2571727	MGSBORAJOCQFOK-UHFFFAOYSA-N	169.253	1.778	0	50	ADAA	in-vitro
OCc1ccc2cc[nH]c2c1	2577866	WRMZOPANDOHWJU-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	in-vitro
N[C@@H]1CCCc2ncccc21	4202814	ZMAFTVCNAYZLGF-MRVPVSSYSA-N	148.209	1.418	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CNCC2	5815118	FCTMZZUXBMQAER-UHFFFAOYSA-N	147.221	1.641	0	50	ADAA	in-vitro
Cc1ccc2nc(O)cc(O)c2c1	9514259	OXSZQTDCCMODLE-UHFFFAOYSA-N	175.187	1.954	0	50	ADAA	biogenic,in-vitro
Cc1noc2ncc(N)cc12	12397068	STMMTDVYTGRAMZ-UHFFFAOYSA-N	149.153	1.113	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1ccccc1N	13402382	ZKIDAZQBINIQSP-BQYQJAHWSA-N	191.230	1.845	0	50	ADAA	in-vitro
CC(=O)Nn1c(C)cc(C=O)c1C	13633470	MSFJUGZYTYMJBO-UHFFFAOYSA-N	180.207	1.007	0	50	ADAA	in-vitro
C[C@H]1CSC[C@@H](C)O1	17286759	OIMWMHIYQYGHIM-OLQVQODUSA-N	132.228	1.527	0	50	ADAA	in-vitro
C[C@H]1Cc2ccccc2NC1=O	19046398	DBWYGOJLDBJJLU-ZETCQYMHSA-N	161.204	1.817	0	50	ADAA	
COCOc1cccc(N)c1	34069011	LYUGTXVKEWULGQ-UHFFFAOYSA-N	153.181	1.252	0	50	ADAA	in-vitro
COC(=O)/C=C(/C)C1CC1	38522643	HYAJWENQEZKGNL-WAYWQWQTSA-N	140.182	1.516	0	50	ADAA	
OC1(c2nccs2)CCC1	39366335	DZVAUUDEBFFNFY-UHFFFAOYSA-N	155.222	1.515	0	50	ADAA	
CC(C)[C@H]1CCNC1	39393774	QFHZPMOJWIBZCS-ZETCQYMHSA-N	113.204	1.252	0	50	ADAA	in-vitro
C1CC(COC[C@H]2CCNC2)C1	42774309	RVPGSDBMMJTELP-JTQLQIEISA-N	169.268	1.413	0	50	ADAA	
C[C@@]12CC=CC[C@@]1(C)C(=O)N2	45069687	OUWRPGVSULMWOC-DTWKUNHWSA-N	151.209	1.231	0	50	ADAA	
C1C[C@@H](C2CC2)CN1	51690992	DIPYDHCEOYPCTC-SSDOTTSWSA-N	111.188	1.006	0	50	ADAA	in-vitro
CNC(=O)Cc1cccc(Cl)c1	69606205	VDCVFZVBPZNEHA-UHFFFAOYSA-N	183.638	1.629	0	50	ADAA	
CC(C)c1cn[nH]c1	71372398	WVMBISZHWMJNNM-UHFFFAOYSA-N	110.160	1.533	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)=O)ccn1	95930390	GZLDGDOOYSWNMY-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	
COC(=O)[C@@H]1CCSS1	213658498	CAIVRVOITSYTKI-BYPYZUCNSA-N	164.251	1.313	0	50	ADAA	
C[C@@H]1CC[C@@H](C)N1[C@H](C)C(=O)O	238852629	GQOWMXZFHLFMGN-BWZBUEFSSA-N	171.240	1.332	0	50	ADAA	in-vitro
FC1(F)CC(Cn2ccnc2)C1	307353323	RLMUDANTNRYCMG-UHFFFAOYSA-N	172.178	1.928	0	50	ADAA	
ClC1=C[N]C=C=C1	328578060	RSLVXPFSJBGFOC-UHFFFAOYSA-N	112.539	1.353	0	50	ADAA	
N[C@H](c1nccs1)C1(O)CCCC1	958527522	BNANZWPKJOQNBC-SSDOTTSWSA-N	198.291	1.448	0	50	ADAA	
C=CC(=O)N(CC)c1nccnc1C	1875366589	KCEIDROIJLWRJL-UHFFFAOYSA-N	191.234	1.324	0	50	ADAA	
C=CC(=O)N[C@@H](C)c1c(C)n[nH]c1C	1875374645	BONKHQVNYFFLSH-LURJTMIESA-N	193.250	1.390	0	50	ADAA	
CC[C@H]1CCC(=O)O1	394775	JBFHTYHTHYHCDJ-YFKPBYRVSA-N	114.144	1.102	0	50	ADAA	endogenous,in-man
Cn1c(-c2ccc(F)cc2)cnc1N	873786	KLQPCXMAZXYSBR-UHFFFAOYSA-N	191.209	1.808	0	50	ADAA	
C1=C[C@H]2CC[C@@H](C1)C21OCCO1	1555919	CYBADDFCERFJIT-DTWKUNHWSA-N	166.220	1.716	0	50	ADAA	
COc1ccc(OC)c(C[C@H](C)N)c1	1586284	LATVFYDIBMDBSY-QMMMGPOBSA-N	195.262	1.594	0	50	ADAA	in-man
CCCC[C@H](O)CC	1641013	RZKSECIXORKHQS-SSDOTTSWSA-N	116.204	1.948	0	50	ADAA	endogenous,in-man
O[C@H](c1ccccc1)[C@H]1CCCCN1	1706759	WZCPDFBYBSINPZ-VXGBXAGGSA-N	191.274	1.862	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCCC[C@@H]1C(=O)O	4829079	BOVPVRGRPPYECC-BQBZGAKWSA-N	186.207	1.050	0	50	ADAA	in-vitro
CCC(N)CC	5023935	PQPFFKCJENSZKL-UHFFFAOYSA-N	87.166	1.134	0	50	ADAA	in-vitro
OC(c1ccccn1)c1ccccn1	5162951	XMKKDBULSAMYCJ-UHFFFAOYSA-N	186.214	1.558	0	50	ADAA	
C=Cn1nc2ccccc2n1	5382888	BKFYNCRWSYKDGJ-UHFFFAOYSA-N	145.165	1.532	0	50	ADAA	
CCCn1nc(C)cc1CNC	6658184	CZZZETWSDLXGKA-UHFFFAOYSA-N	167.256	1.321	0	50	ADAA	in-vitro
CCn1cccc1C=O	8728204	DVLGEHCERRWDIX-UHFFFAOYSA-N	123.155	1.321	0	50	ADAA	endogenous,in-man
CNc1ncccc1OC(C)C	14806947	VWTYAZXLSMZYQU-UHFFFAOYSA-N	166.224	1.911	0	50	ADAA	
CC(C)c1ccnc(C(=O)O)c1	14983096	GTEKHQRDHJAAAR-UHFFFAOYSA-N	165.192	1.903	0	50	ADAA	in-vitro
OC1CCN(c2ccncc2)CC1	15444667	DMQVSUISDOVWEW-UHFFFAOYSA-N	178.235	1.043	0	50	ADAA	in-vitro
CC(C)c1noc([C@@H](C)N)n1	19089571	YKCAYAQNJASPLT-RXMQYKEDSA-N	155.201	1.213	0	50	ADAA	
C[C@H](N)c1nc2ccccc2n1C	19734273	RPQJEKDKGMFLHE-ZETCQYMHSA-N	175.235	1.593	0	50	ADAA	
COC(=O)CCN1[C@@H](C)CCC[C@H]1C	20433394	WQTQTYMJDRTYQY-AOOOYVTPSA-N	199.294	1.812	0	50	ADAA	
O=C1C[C@H](c2ccccc2)N1	21953259	MWKMQPSNTJCASD-MRVPVSSYSA-N	147.177	1.248	0	50	ADAA	in-vitro
CN(C)c1ccc(N)cc1F	22121917	HWMMSIBCJCJIJM-UHFFFAOYSA-N	154.188	1.474	0	50	ADAA	in-vitro
Cc1cc2cnccc2[nH]1	34213945	PSEAZIPYGNUYPC-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
OC[C@H]1C[C@@H](CO)c2ccccc21	34309926	HSHWTIUNVUWPRE-DTORHVGOSA-N	178.231	1.242	0	50	ADAA	
O=C(O)c1ccnc2cc[nH]c12	44713034	YBYWIZUWOGPUPB-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)CCCC=C1CC(=O)O	71774086	UPEXMIKILZSQEV-JTQLQIEISA-N	198.218	1.662	0	50	ADAA	
CCC[C@@](C)(CN)OC	78724739	WRAHVOABERQQLB-ZETCQYMHSA-N	131.219	1.150	0	50	ADAA	
OC[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100081128	FORAJDRXEYKDFJ-CKIJPRSSSA-N	182.263	1.310	0	50	ADAA	
Nc1cc(F)c(C=O)cc1F	143974719	KUEKKXXSZDVTAD-UHFFFAOYSA-N	157.119	1.360	0	50	ADAA	
CC(C)(C(N)=O)c1ccc(F)cc1	144200252	DSSHSPVDTSCFSP-UHFFFAOYSA-N	181.210	1.589	0	50	ADAA	
CN1CC(=O)Nc2ccc(Cl)cc21	149465380	HGXFHMPBEFCECY-UHFFFAOYSA-N	196.637	1.728	0	50	ADAA	
CC(=O)Nc1cccc2nc(O)[nH]c12	646263107	LFRORYSMYMZEIV-UHFFFAOYSA-N	191.190	1.227	0	50	ADAA	
Cc1ccc2c(c1)OC[C@@H]([C@@H](C)N)C2	675063724	MGVGKKJFBWKTDV-KOLCDFICSA-N	191.274	1.893	0	50	ADAA	
O=C(O)c1ncc(-c2ccco2)cn1	675069372	GMDAEKPVLIUDOF-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	
CCC[C@H](N)C1(O)CCCC1	958527653	DEDUTWBLQXVGGA-QMMMGPOBSA-N	157.257	1.419	0	50	ADAA	
CC(=O)N(C)Cc1cccnc1	167131	UVUKRYCSGXKFEL-UHFFFAOYSA-N	164.208	1.060	0	50	ADAA	in-vitro
C/C(=C\c1cc(C(=O)O)c(C)o1)CO	171407	XTAIEJZQCKMICC-ZZXKWVIFSA-N	196.202	1.682	0	50	ADAA	
CN1CCC[C@H]1c1ccc(N)nc1	251181	FARGKMUKCFJLSU-VIFPVBQESA-N	177.251	1.431	0	50	ADAA	in-vitro
COc1ccc([C@H](C)N)cc1OC	296164	OEPFPKVWOOSTBV-ZETCQYMHSA-N	181.235	1.724	0	50	ADAA	in-vitro
CNCCc1c[nH]c2ccc(O)cc12	1592424	ASUSBMNYRHGZIG-UHFFFAOYSA-N	190.246	1.635	0	50	ADAA	endogenous,in-man
O=C(O)C[C@@H]1NCCc2ccccc21	1792748	BUAVPRGEIAVFBF-JTQLQIEISA-N	191.230	1.348	0	50	ADAA	in-vitro
Cc1cccc(NC(N)=S)c1	8577652	JODPVHLKQIOIIW-UHFFFAOYSA-N	166.249	1.651	0	50	ADAA	in-vitro
Fc1ccccc1[C@@H]1CNCCO1	11803005	PBQOCFSZEFFTKV-JTQLQIEISA-N	181.210	1.487	0	50	ADAA	in-vitro
COc1cc2cc(C=O)[nH]c2cn1	20445813	ZFQNWDOJNLGVLV-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	
Cc1cc(C)n([C@@H](C)[C@@H](C)C(=O)O)n1	32498265	PUWWRVCWHZQCNL-BDAKNGLRSA-N	196.250	1.782	0	50	ADAA	
COC(=O)c1c(F)cc(O)cc1F	47202342	ZPVGRBTXDTZVIG-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
N[C@H](CN1CCCCC1)C1CC1	68893610	LBZDIHKFDBLHJB-SNVBAGLBSA-N	168.284	1.210	0	50	ADAA	
O=Cc1cc2cn[nH]c2cc1F	82404413	PYWTYNPFUNLQFX-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	in-vitro
Cc1ccc(C2CC(=O)CC(=O)C2)o1	100782972	OMZCGWXQQSGBCQ-UHFFFAOYSA-N	192.214	1.994	0	50	ADAA	
C[C@H](O)c1ccccc1[C@H](C)O	113701298	WNQZLDLHFMYGFB-YUMQZZPRSA-N	166.220	1.793	0	50	ADAA	
CC(=O)c1ccnc2ncccc12	142264605	JUACCXDFLZYUKH-UHFFFAOYSA-N	172.187	1.832	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@@H]2C[C@@H]12	166846565	GNNCMDYYBLMWKB-DSYKOEDSSA-N	140.182	1.507	0	50	ADAA	in-vitro
C=Cc1cc(C(=O)O)cc(C(=O)O)c1	198006970	RFRNGRYAJCOIAN-UHFFFAOYSA-N	192.170	1.726	0	50	ADAA	
O[C@H]1c2ccccc2C[C@@H]1F	210801041	JIXFNDYGBLPPOR-IUCAKERBSA-N	152.168	1.614	0	50	ADAA	
C[C@@H]1C(=O)NCCc2ccc(O)cc21	216001748	AOXKBCVWAPSDNO-ZETCQYMHSA-N	191.230	1.168	0	50	ADAA	
CCc1nc(OC)ccc1N	219780127	ZKUMTRWQMFLGBD-UHFFFAOYSA-N	152.197	1.235	0	50	ADAA	
CCOC(=O)c1cccc2nonc12	259802351	JZLGXHQPSUKWEJ-UHFFFAOYSA-N	192.174	1.400	0	50	ADAA	in-vitro
CCC[C@@]1(C)O[C@@]1(CC)C(=O)OC	669383501	IAQDQYJANMDPOF-ZJUUUORDSA-N	186.251	1.897	0	50	ADAA	
CC1CCC([C@H](N)C(C)(C)O)CC1	958528890	XVZWFQBCUSNEHR-RTBKNWGFSA-N	185.311	1.911	0	50	ADAA	
NC[C@H]1OCc2cc(Cl)ccc21	1857783975	YJXOHBGGPAFKCX-SECBINFHSA-N	183.638	1.870	0	50	ADAA	
COc1ccc(N)cc1OC	152509	LGDHZCLREKIGKJ-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	
Cc1ccc(C(=O)O)c(Cl)n1	156391	ACQXHCHKMFYDPM-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
COc1cc2nc(C)[nH]c2cc1OC	246411	UZXACZRAUVKJFI-UHFFFAOYSA-N	192.218	1.889	0	50	ADAA	
CC(=O)Nc1ccc(F)c(N)c1	1595336	RSZIKGBUIWSQSA-UHFFFAOYSA-N	168.171	1.366	0	50	ADAA	in-vitro
CCSC(=O)CC	1606268	HNEVHBHRLCAKKQ-UHFFFAOYSA-N	118.201	1.676	0	50	ADAA	in-vitro
CC1(C)C(=O)N(Cl)C(=O)N1Cl	1665567	KEQGZUUPPQEDPF-UHFFFAOYSA-N	197.021	1.337	0	50	ADAA	in-vitro
COCc1ccc(C(=O)O)cc1	1745650	OORFINRYBCDBEN-UHFFFAOYSA-N	166.176	1.531	0	50	ADAA	in-vitro
CCCCOC[C@H](C)O	2037399	RWNUSVWFHDHRCJ-ZETCQYMHSA-N	132.203	1.184	0	50	ADAA	
CC(=O)Oc1cccc(C=O)c1	2146872	GVUMZPWBUAGJBP-UHFFFAOYSA-N	164.160	1.424	0	50	ADAA	in-vitro
CSc1cnc(C)cn1	2510287	DNBQBSWEJGAAIY-UHFFFAOYSA-N	140.211	1.507	0	50	ADAA	endogenous,in-man
Cc1cc(C(F)F)n(CC(=O)O)n1	2738118	GTLVEURABDVIGB-UHFFFAOYSA-N	190.149	1.214	0	50	ADAA	
CCO[C@H]1CCC=CO1	3875719	VZJFPIXCMVSTID-SSDOTTSWSA-N	128.171	1.673	0	50	ADAA	
Cc1ccc(CCCN)cc1	9245904	NUWCDHQYCLUEDS-UHFFFAOYSA-N	149.237	1.886	0	50	ADAA	
O=C(O)c1nccc2[nH]ccc12	14401200	KDGNDVIFEUMRNO-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Fc1ccc2cc[nH]c2n1	14984906	ZALXIVQPEUDQPO-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CCn1cc(CNCC(C)C)cn1	19089156	QMKUVJQYYSTQFM-UHFFFAOYSA-N	181.283	1.649	0	50	ADAA	in-vitro
CNC(=O)c1ccnc(Cl)c1	19092494	HZCPKEZVYGEGEN-UHFFFAOYSA-N	170.599	1.095	0	50	ADAA	in-vitro
Cc1ccc2nc(CN)[nH]c2c1C	21953304	GVVHWCQLKPLUNZ-UHFFFAOYSA-N	175.235	1.638	0	50	ADAA	
Oc1cc(O)cc(F)c1	36532960	LYFBZGKZAZBANN-UHFFFAOYSA-N	128.102	1.237	0	50	ADAA	in-vitro
CCC1(N)CCCC1	37376642	MBBRMLWCPAHDOI-UHFFFAOYSA-N	113.204	1.668	0	50	ADAA	in-vitro
CCC(=O)Oc1cccc(C(=O)O)c1	66144152	KDSHSYUJJSWWNU-UHFFFAOYSA-N	194.186	1.700	0	50	ADAA	
Cc1[nH]c2ncccc2c1C=O	79034126	DXESDXYYNGHALB-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
C[C@]1(O)C=C[C@H]2CC[C@H]1C2	101045255	WFIKZJJNEDWFSX-VGMNWLOBSA-N	138.210	1.724	0	50	ADAA	
CC[C@](C)(COC)C(=O)O	141390891	GXDBWNMLCCWLRM-SSDOTTSWSA-N	146.186	1.134	0	50	ADAA	
COC(=O)CC[C@H](C)CC(C)=O	196669401	ANUTUOGPBVZSJE-ZETCQYMHSA-N	172.224	1.555	0	50	ADAA	
C[C@@H]1C(=O)C[C@H]2CC[C@H]1N2C	198569893	YQGGMUJPXGWROQ-XLPZGREQSA-N	153.225	1.058	0	50	ADAA	
O=C(Cc1ccccc1)C1CNC1	211368641	QGORRIIDRZJUNQ-UHFFFAOYSA-N	175.231	1.018	0	50	ADAA	
O=Cc1coc(C(F)(F)F)n1	212201792	VEAMCEWZUZIDPR-UHFFFAOYSA-N	165.070	1.506	0	50	ADAA	
O=C(O)C1([C@H]2CCCCO2)CC1	219427381	RQEJBFRICYDUOH-SSDOTTSWSA-N	170.208	1.420	0	50	ADAA	
C=CC(=O)NCCc1csc(C)n1	229977420	UUXUQMWQMDFJLU-UHFFFAOYSA-N	196.275	1.296	0	50	ADAA	
C[C@@]1(c2cccc(N)c2)COC(=O)N1	257846621	NUJCRMDYLBNUCW-JTQLQIEISA-N	192.218	1.224	0	50	ADAA	
N[C@H](c1ccncc1)C1(CO)CCC1	259585528	WHUXJAGHBHOAPU-SNVBAGLBSA-N	192.262	1.244	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2C1(F)F	721162904	VDEMSZXZCKQRCF-NYMZXIIRSA-N	188.173	1.608	0	50	ADAA	
CCCCNc1cccc2nncn12	891405178	AJQYSDJPZNRLOJ-UHFFFAOYSA-N	190.250	1.941	0	50	ADAA	
Cc1cc(Cl)ncc1[S@](=O)O	1535370273	QLXILJWFQJERPH-UHFFFAOYSA-N	191.639	1.624	0	50	ADAA	
COc1nc(C)cc(C)c1C(=O)O	84519	OILYJALBGQMVGR-UHFFFAOYSA-N	181.191	1.405	0	50	ADAA	in-vitro
C[C@H](O)c1nc2ccccc2[nH]1	141114	XZHWEHOSQYNGOL-LURJTMIESA-N	162.192	1.616	0	50	ADAA	in-vitro
COC1=N[C@@H](C(C)C)C(OC)=NC1	155428	FCFWEOGTZZPCTO-QMMMGPOBSA-N	184.239	1.114	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)nc1	157000	VYPPZXZHYDSBSJ-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
O=C1CCCN1c1cccc(O)c1	161262	YZVOLCQVEKXPHT-UHFFFAOYSA-N	177.203	1.519	0	50	ADAA	in-vitro
O=[P@@H](O)[C@H](O)c1ccccc1	394980	DPQYARCVTAMMLE-ZETCQYMHSA-N	172.120	1.145	0	50	ADAA	in-vitro
COC(=O)[C@H](C)[C@@](C)(O)C(C)(C)C	397143	SXKIMXJUJRGCQG-OIBJUYFYSA-N	188.267	1.593	0	50	ADAA	
O=C1Nc2cccc(Cl)c2C1=O	1681616	HSYFISNDMZKGRS-UHFFFAOYSA-N	181.578	1.475	0	50	ADAA	in-vivo
CCCOC	2034778	VNKYTQGIUYNRMY-UHFFFAOYSA-N	74.123	1.043	0	50	ADAA	in-vitro
COC(=O)NC(=O)OC(C)(C)C	2379606	BPECCYFUJCNQOR-UHFFFAOYSA-N	175.184	1.278	0	50	ADAA	in-vitro
CC(C)(C)OCCCN	2583988	BZCSKDXOXIUCSS-UHFFFAOYSA-N	131.219	1.150	0	50	ADAA	in-vitro
Fc1cnccc1Cl	2598038	BEQUUSCRAKEKQM-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
Cc1c(O)cc(C(=O)O)cc1F	3880157	CSCBQQVCMNHQEI-UHFFFAOYSA-N	170.139	1.538	0	50	ADAA	
CCc1ccc(C(=O)C=O)cc1	4204396	HLTFZGSMPSHRDT-UHFFFAOYSA-N	162.188	1.631	0	50	ADAA	
CSC[C@@H]1CCCCN1	4234867	NTOYFGGZHVMPOV-ZETCQYMHSA-N	145.271	1.492	0	50	ADAA	in-vitro
O=C(O)c1c(F)ccc(F)c1O	16158101	FZHSZDCTILICIX-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
Nc1nccc2ncccc12	20984791	QPRRHZRNVVGWEX-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
CCCc1cc(C(=O)OCC)no1	26547638	VSYYQHJRGRPPTC-UHFFFAOYSA-N	183.207	1.804	0	50	ADAA	
CC(C)OC(=O)[C@H]1CCCN1C(C)C	32136233	GEZXXWSGDCCGQM-SNVBAGLBSA-N	199.294	1.811	0	50	ADAA	
Clc1cccc2c1CNC2	33358769	XYHJVLXLZOTUKL-UHFFFAOYSA-N	153.612	1.943	0	50	ADAA	in-vitro
Nc1ncc(Br)cc1O	38258587	YQADLKDQAXAIKW-UHFFFAOYSA-N	189.012	1.132	0	50	ADAA	in-vitro
O=Cc1cc(F)cc2c1OCCC2	71622038	RSVLOWLCSDVHKN-UHFFFAOYSA-N	180.178	1.963	0	50	ADAA	
CCOC(=O)Cc1ccc(N)cc1F	77031995	CKHZQBGGRYVXEB-UHFFFAOYSA-N	197.209	1.514	0	50	ADAA	in-vitro
Cc1ccnc2c1c(C=O)cn2C	82399433	HYMKXBFBLVDUAL-UHFFFAOYSA-N	174.203	1.694	0	50	ADAA	in-vitro
Nc1cc2cc(C(=O)O)ccc2cn1	91692362	QFLMVHHJMPJLKY-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
Clc1cccn2ccnc12	95704944	WKYIRKGCPLREEY-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
CCOC(C)=N	100003940	JMIAPORGEDIDLT-UHFFFAOYSA-N	87.122	1.020	0	50	ADAA	in-vitro,metabolite
c1ccc(N2CC3(CNC3)C2)cc1	149651153	GEWCIFDORRKQPF-UHFFFAOYSA-N	174.247	1.096	0	50	ADAA	
CCOC(=O)Cc1cccc(N)c1O	168895706	ZBSJIMGVVZEQBK-UHFFFAOYSA-N	195.218	1.080	0	50	ADAA	in-vitro
C=CC(=O)N[C@H]1C[C@H](C)O[C@H](C)C1	575534937	UUECKCOIEFJFPX-AYMMMOKOSA-N	183.251	1.245	0	50	ADAA	
NC[C@@H]1CCCC2(CCC2)[C@@H]1O	1535642633	WRIGIFGJRYXVLO-DTWKUNHWSA-N	169.268	1.276	0	50	ADAA	
OCc1ccc(-n2cccc2)cc1	159036	LQQQPLUFBVYLRE-UHFFFAOYSA-N	173.215	1.970	0	50	ADAA	in-vitro
C/C=C/C(=O)OCC	1680395	ZFDIRQKJPRINOQ-HWKANZROSA-N	114.144	1.126	0	50	ADAA	in-vitro
COc1cc(C)cc(C=O)c1O	4290756	NDGVJTXAOLGFKK-UHFFFAOYSA-N	166.176	1.522	0	50	ADAA	
N[C@@H]1COC2(CCCC2)C1	12343532	LTYSMVXAJZQBNP-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	in-vitro
CN1CCC[C@H]1C[C@@H]1CCCCN1	12954954	BILVABRULMFJNP-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	
Cn1cnc2c1CCCC2	19091573	OBEFWOVHXQTYJK-UHFFFAOYSA-N	136.198	1.299	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1ccccc1F	19391529	SHXWXJULVODFTN-JTQLQIEISA-N	182.242	1.387	0	50	ADAA	in-vitro
N=C(N)SC1CCCCC1	19864960	MCVXJUWPGZMOBO-UHFFFAOYSA-N	158.270	1.946	0	50	ADAA	
CC(C)(CO)[C@@H](N)c1ccccc1	34075958	JROIRYAZVQTFDW-JTQLQIEISA-N	179.263	1.705	0	50	ADAA	
Nc1cc(S)c(N)cc1S	59367626	AHUNLCWALDZRQE-UHFFFAOYSA-N	172.278	1.428	0	50	ADAA	in-vitro
CSc1cnc(Cl)nc1	98178196	UGWJTFHCCZHCDI-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
C[C@H]1CC(=O)Oc2ccc(O)cc21	137234499	OCHBWFJOLRLEGD-LURJTMIESA-N	178.187	1.805	0	50	ADAA	
CC(C)Cc1cnc(C(=O)O)nc1	221289900	MKCKCXYWYNHCHY-UHFFFAOYSA-N	180.207	1.373	0	50	ADAA	
O[C@H]1C[C@@H]2[C@H]3[C@H]4[C@@H]5CC[C@@H]4[C@H]([C@H]52)[C@@H]13	248012447	WFYBBUYHFFOKJP-JRNSHYFVSA-N	176.259	1.515	0	50	ADAA	
C=CC(=O)NCC1CCC(F)CC1	1262556118	YDEUURZQIPXAIJ-UHFFFAOYSA-N	185.242	1.817	0	50	ADAA	
CC1(C)C[C@@H]2[C@H](CN1)C2(F)F	1857782950	FNCQYSOOYHUQAA-RITPCOANSA-N	161.195	1.640	0	50	ADAA	
NC(=O)c1c(N)sc2c1CCCC2	35817	FFAKFORHXDNYEN-UHFFFAOYSA-N	196.275	1.308	0	50	ADAA	in-vitro
O=C(O)c1cccc2cccnc12	331733	QRDZFPUVLYEQTA-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
Oc1cccnc1CN1CCCCC1	393721	BMRGAJCUJCTATP-UHFFFAOYSA-N	192.262	1.773	0	50	ADAA	in-vitro
CON(C)C(=O)Nc1ccccc1	395038	NNEWRFHYQPTQKR-UHFFFAOYSA-N	180.207	1.712	0	50	ADAA	
O=C1CCC(=O)N1Cc1ccccc1	406414	IONNJVQITCVNHK-UHFFFAOYSA-N	189.214	1.336	0	50	ADAA	
CCC[C@H](C)N	1850451	IGEIPFLJVCPEKU-YFKPBYRVSA-N	87.166	1.134	0	50	ADAA	in-vitro
O=C(O)c1cn2ccsc2n1	2549450	BAKIBSRDBASFAQ-UHFFFAOYSA-N	168.177	1.094	0	50	ADAA	in-vitro
COCCn1c(C)cc(C=O)c1C	2597283	PLAMSNVDPRMJRI-UHFFFAOYSA-N	181.235	1.564	0	50	ADAA	in-vitro
Cc1ccc2c(c1)C(=O)CCN2	3878699	BRCJKLXFHFWGDE-UHFFFAOYSA-N	161.204	1.993	0	50	ADAA	
Cn1cnc2cnc(Cl)nc21	4243259	AMVDDOZWEOPXRR-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	in-vitro
Nc1cc2c(cc1Cl)OCCO2	4384435	ILWFWTIQKGSLGF-UHFFFAOYSA-N	185.610	1.693	0	50	ADAA	in-vitro
Cn1nc(-c2ccccc2)cc1CN	9280250	XAVNJYHSYZUYFI-UHFFFAOYSA-N	187.246	1.546	0	50	ADAA	in-vitro
CC[C@H](C)NC(=O)c1cccc(N)c1	12138101	BFTANQZBYUIEDK-QMMMGPOBSA-N	192.262	1.797	0	50	ADAA	in-vitro
O=C(NC1CC1)c1cc(F)ccc1F	16625764	PZIKADIWRYIDIU-UHFFFAOYSA-N	197.184	1.857	0	50	ADAA	
Nc1ncc(F)cc1Br	19616065	KXSQMCRVUAALNE-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]1c1cccs1	20380954	OOQRPGJTEUOBHT-RITPCOANSA-N	168.217	1.936	0	50	ADAA	in-vitro
O=C1CC=C2CCCCC2=N1	27645328	BXOWVQUHCKALON-UHFFFAOYSA-N	149.193	1.858	0	50	ADAA	in-vitro
Cc1ccc(CCC(=O)O)cn1	34300099	KLZCMDLXAQTIRX-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
CC(=O)c1c[nH]c2cnccc12	36466328	VVNOWWBAXYETQZ-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
Oc1cccc2c1OC(F)(F)O2	38265898	RZLKNZQTCHZQNT-UHFFFAOYSA-N	174.102	1.714	0	50	ADAA	
COc1cccc(-c2nnc(O)o2)c1	38538368	STTWANCXBHRTPL-UHFFFAOYSA-N	192.174	1.451	0	50	ADAA	
CCOC(=O)[C@@H](C)n1ccnc1	39058688	CYVJITQMDSKHKF-SSDOTTSWSA-N	168.196	1.007	0	50	ADAA	
Fc1cncc(C2CCNCC2)c1	55232331	VETLEBBOAUJETM-UHFFFAOYSA-N	180.226	1.688	0	50	ADAA	
c1ccc(CN2COCCOC2)cc1	59085331	RPCDMNZVBSZIGP-UHFFFAOYSA-N	193.246	1.450	0	50	ADAA	in-vitro
Clc1ncccc1-c1ncon1	59270605	LGBBGSVXHBJPCA-UHFFFAOYSA-N	181.582	1.785	0	50	ADAA	in-vitro
Clc1noc(C2CC2)n1	76819489	CROPSQMCIJGGOL-UHFFFAOYSA-N	144.561	1.600	0	50	ADAA	in-vitro
Nc1cc([C@H]2CC2(F)F)n[nH]1	116614003	ZGHOZFSUHRIEBS-GSVOUGTGSA-N	159.139	1.115	0	50	ADAA	
COc1cc(N)c(O)cc1Cl	143366105	RDFIUQJNELYXKG-UHFFFAOYSA-N	173.599	1.636	0	50	ADAA	
O[C@@]12CCC[C@@H]3C[C@@H](C[C@H]31)C2	247712020	KHIWYQURHGIVJT-SGIHWFKDSA-N	152.237	1.948	0	50	ADAA	
O=C1CCCC[C@@]2(C(=O)O)CCCN12	409434502	XNOWUQASBFMFRQ-JTQLQIEISA-N	197.234	1.006	0	50	ADAA	
CN(C)[C@@H]1CCN[C@@H]1c1ccccc1	601012403	FRGHMRZOBIRFHU-VXGBXAGGSA-N	190.290	1.651	0	50	ADAA	
C/C=C/Cn1cnc(N)c1	685951525	PBWBTWDJKNTCEO-NSCUHMNNSA-N	137.186	1.041	0	50	ADAA	
C1CC2(C1)CNCC1(CCC1)O2	1536221590	WEOHWUXPZOEPKY-UHFFFAOYSA-N	167.252	1.452	0	50	ADAA	
CC(C)(C)O[C@@H]1CCCCNC1	1775956524	JVGGVLFXKPSISV-SECBINFHSA-N	171.284	1.944	0	50	ADAA	
CC(=O)O[C@@H]1C[C@@H]2C=C[C@H]1C2	158437	DRWRVXAXXGJZIO-HRDYMLBCSA-N	152.193	1.514	0	50	ADAA	
Nc1ccccc1Cl	164914	AKCRQHGQIJBRMN-UHFFFAOYSA-N	127.574	1.922	0	50	ADAA	
Cc1ccc(C(=O)O)cc1	330134	LPNBBFKOUUSUDB-UHFFFAOYSA-N	136.150	1.693	0	50	ADAA	endogenous,in-man
Cc1ccc(C(=O)O)c(C(=O)O)c1	389681	CWJJAFQCTXFSTA-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	
C=CN1C(=O)N[C@@](C)(CC(C)C)C1=O	393999	LPFQBHAIPUIVOA-JTQLQIEISA-N	196.250	1.487	0	50	ADAA	
CNCc1ccc(OC)c(OC)c1	570857	XQODFBIAQVJQHF-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
O=C(O)c1cn[nH]c1C(F)(F)F	1384589	VHKMTORCXXPIFI-UHFFFAOYSA-N	180.085	1.127	0	50	ADAA	in-vitro
CC[C@H](CO)C(C)C	2172059	OXFFPTMSBXBVLZ-SSDOTTSWSA-N	116.204	1.661	0	50	ADAA	
Cc1[nH]c2ccc(O)cc2c1CCN	2572146	WYWNEDARFVJQSG-UHFFFAOYSA-N	190.246	1.683	0	50	ADAA	in-vivo
O=C(O)c1cc(O)cc(Cl)c1	2599133	RJOLIYHZZKAIET-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
COc1ccc(OC[C@H](C)N)cc1	4511149	FCFNBPVBEYMDKC-QMMMGPOBSA-N	181.235	1.421	0	50	ADAA	in-vitro
OCC[C@H]1COc2ccccc2O1	6117406	VRCHCDXHBXLNKZ-QMMMGPOBSA-N	180.203	1.209	0	50	ADAA	in-vitro
CCCN1CCC(CN)CC1	6481875	QSUUJNCKEJEANG-UHFFFAOYSA-N	156.273	1.067	0	50	ADAA	in-vitro
C[C@@H](N)c1cn2ccsc2n1	11566939	SQJKYMYHTQVRRZ-RXMQYKEDSA-N	167.237	1.416	0	50	ADAA	
CN[C@@H](C)c1c(C)n[nH]c1C	14807595	VWOMTZAEIFHESG-YFKPBYRVSA-N	153.229	1.307	0	50	ADAA	in-vitro
c1cnnc(NC2CC2)c1	18857986	BCEXJBBRZBXFNM-UHFFFAOYSA-N	135.170	1.051	0	50	ADAA	in-vitro
Clc1cc(N2CCCC2)cnn1	19093045	KXLKJVIBUHFIRZ-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	in-vitro
NCCCOc1cccc(F)c1	19259398	SGTGOMOPUIFZSE-UHFFFAOYSA-N	169.199	1.553	0	50	ADAA	in-vitro
CC(C)(O)CNc1ccccc1	32006346	OSKPKPZPYWJEPV-UHFFFAOYSA-N	165.236	1.869	0	50	ADAA	
CC(C)OC(=O)n1ccnc1	32191553	UAILNBAKJABHNQ-UHFFFAOYSA-N	154.169	1.276	0	50	ADAA	
CCn1ncc2c(Cl)ncnc21	41043610	PKYBLHLCAXANOJ-UHFFFAOYSA-N	182.614	1.500	0	50	ADAA	
NC[C@@]1(CC(=O)O)C[C@H]2CC[C@H]1C2	238856606	WLUPKNBWJNPXCK-NRPADANISA-N	183.251	1.226	0	50	ADAA	in-vitro
CSCc1cnc(C=O)s1	238857043	XWAJCKHVMRMGOS-UHFFFAOYSA-N	173.262	1.819	0	50	ADAA	
CCOC(=O)C[C@H]1CC[C@H](N)CC1	242649364	SBVCDGKSVSHGFL-KYZUINATSA-N	185.267	1.457	0	50	ADAA	
C=CC(=O)N[C@@H]1CCS[C@@H]1C	307535157	QRUZEJOXILOADR-RNFRBKRXSA-N	171.265	1.183	0	50	ADAA	
Clc1ncn(-c2ccccn2)n1	524728990	WYUHDUHEFVUSAW-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	
O=C1CCC(F)(F)C[C@@H]1F	536955214	OJBFFBILNCCTEQ-BYPYZUCNSA-N	152.115	1.713	0	50	ADAA	
CC(C)OC[C@@H](N)C1(O)CCCC1	958527957	JQDQUAVOBVBTGZ-SECBINFHSA-N	187.283	1.044	0	50	ADAA	
COc1cc(CO)cc(OC)c1OC	164563	QPHLRCUCFDXGLY-UHFFFAOYSA-N	198.218	1.205	0	50	ADAA	biogenic,in-vitro
O=Cc1c[nH]nc1-c1ccc(O)cc1	266353	LWSHTQYMDDOOPT-UHFFFAOYSA-N	188.186	1.595	0	50	ADAA	
O=C(Cc1ccccn1)c1cccnc1	392640	VXRWCMGYLGCAOZ-UHFFFAOYSA-N	198.225	1.902	0	50	ADAA	in-vitro
Clc1ccncc1	402776	PVMNPAUTCMBOMO-UHFFFAOYSA-N	113.547	1.735	0	50	ADAA	
CC1=NN[C@@H](c2ccc(O)cc2)C1	499228	WQUIQKJEEQNJGN-SNVBAGLBSA-N	176.219	1.803	0	50	ADAA	
Cc1cccc(NC(=N)N)c1	1571103	YDJVDZNVDRVRGF-UHFFFAOYSA-N	149.197	1.300	0	50	ADAA	
F[C@H]1[C@H](F)C(F)(F)C1(F)F	2243104	LMSLTAIWOIYSGZ-LWMBPPNESA-N	164.048	1.947	0	50	ADAA	in-vitro
COc1ccc(/C=C/C(=O)O)c(F)c1	2504932	KDSPBZWHHBVYFN-HWKANZROSA-N	196.177	1.932	0	50	ADAA	in-vitro
NCCCc1ccc2c(n1)NCCC2	2527506	BWMYVZPZPGAOPC-UHFFFAOYSA-N	191.278	1.331	0	50	ADAA	
CCCCCOCCO	2555267	QVQDALFNSIKMBH-UHFFFAOYSA-N	132.203	1.186	0	50	ADAA	
NC(=O)c1cc(F)ccc1F	2560634	BJKWHAILFUUIRT-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
CN[C@H](CC(=O)O)c1ccccc1	2597539	ZENXBHNUVVFNRD-SECBINFHSA-N	179.219	1.422	0	50	ADAA	in-vitro
O=C(O)c1cnc2ccc(Cl)cn12	4024811	LXRDUEDQFSBROM-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
O=C(O)c1cc2sccc2[nH]1	4234974	PMHDSACGRKBACK-UHFFFAOYSA-N	167.189	1.928	0	50	ADAA	in-vitro
C[C@H](Cc1ccccc1)N(C)C=O	6036848	GLSMSUZWTDVJMA-SNVBAGLBSA-N	177.247	1.706	0	50	ADAA	in-vitro
NC(=S)Nc1cccc(F)c1	13658596	YKOBLHQALWQKTC-UHFFFAOYSA-N	170.212	1.481	0	50	ADAA	in-vitro
Nc1cc(N)c2cc[nH]c2c1	14909838	KJTGAVNOTINMKB-UHFFFAOYSA-N	147.181	1.332	0	50	ADAA	
Cc1ccc2[nH]c(CCN)nc2c1C	15635421	HEZISPUWFNYMKU-UHFFFAOYSA-N	189.262	1.681	0	50	ADAA	
CCOCc1ccc(C=O)o1	16942835	CCDRPZFMDMKZSZ-UHFFFAOYSA-N	154.165	1.629	0	50	ADAA	
CC[C@H](NC)c1cccnc1	19091648	JTPWXPRSUHUPPR-VIFPVBQESA-N	150.225	1.752	0	50	ADAA	in-vitro
CN1CCC[C@H]1c1cccnc1N	19300070	IFQQQYVVFJFUMU-VIFPVBQESA-N	177.251	1.431	0	50	ADAA	biogenic,in-vitro
CN1CCCN(Cc2ccco2)CC1	19537159	LSCSTYOSEHNAJO-UHFFFAOYSA-N	194.278	1.417	0	50	ADAA	
C[C@@H](N)c1cn2ccccc2n1	19765374	JFYSCZFFBRGSBA-SSDOTTSWSA-N	161.208	1.354	0	50	ADAA	in-vitro
OCc1cccc2cn[nH]c12	30677745	CDFSPQVWOQHSMO-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
Cc1ccc([C@H]2CNCCN2)cc1	32499142	FCNXNUWTNOYQME-LLVKDONJSA-N	176.263	1.229	0	50	ADAA	
COc1cccc2[nH]cnc12	34413430	KEINCPBIVGNTSZ-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	
CC(C)(C)OC(=O)CC(N)=S	34766377	MRXPDEOWDKBHHK-UHFFFAOYSA-N	175.253	1.004	0	50	ADAA	in-vitro
O=Cc1ccc(-c2ncon2)cc1	34924915	KPIGPNUESQGOAO-UHFFFAOYSA-N	174.159	1.549	0	50	ADAA	in-vitro
CC(=O)c1cc(F)c(O)c(F)c1	38518566	QPXWOHYRUCULSO-UHFFFAOYSA-N	172.130	1.873	0	50	ADAA	
COc1ccc2c(c1)C[C@H](N)C2	38876460	HLXHCNWEVQNNKA-SECBINFHSA-N	163.220	1.121	0	50	ADAA	in-vitro
Oc1ccc2[nH]ncc2c1F	39059411	LMCVLLSQSMSLNV-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
O=c1cnc2c(Cl)cccc2[nH]1	39168567	VXHYYFYGIHUVET-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
CNc1nccnc1Cl	43537555	CLVOWQGBRGLTBC-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
COC(=O)[C@H](C)C[C@@H]1CC[C@@H](C)C1=O	44143805	QTUCPEGKNZGRAP-HLTSFMKQSA-N	198.262	1.801	0	50	ADAA	
CC[C@@H](Cc1ccccc1)C(N)=O	71774078	CQJLRERRATXQIE-JTQLQIEISA-N	177.247	1.741	0	50	ADAA	
CC1(C)OC[C@@H](CF)O1	107263228	PLPKYQILAXCCPU-RXMQYKEDSA-N	134.150	1.107	0	50	ADAA	
C[C@@]1(C(=O)O)CCC[C@H](C(=O)O)C1	114319926	VGMTUHUUJVRBPS-IMTBSYHQSA-N	186.207	1.352	0	50	ADAA	
Nc1c(CO)ccnc1C(F)(F)F	238668847	XJQJTGFAPGCHGE-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
NCCN1CC[C@H]2CCCC[C@H]2C1	242687661	UNOSOYOFHHRTED-MNOVXSKESA-N	182.311	1.457	0	50	ADAA	
CC1=CC=CCC=C[C@@H]2C(=O)N[C@H]12	254487161	ZTFAXPYTZQSIFV-VHSXEESVSA-N	175.231	1.563	0	50	ADAA	
COc1cccc2c1CC[C@]2(C)O	259873031	XYWUCQFISJFSKZ-NSHDSACASA-N	178.231	1.849	0	50	ADAA	
COC(=O)[C@H](c1cn[nH]c1)C(C)(C)C	261221360	NNMJSTMEBOKKCA-QMMMGPOBSA-N	196.250	1.712	0	50	ADAA	
Cc1ccnc(N2CCC[C@@H](F)C2)n1	336324523	UWEWZQLOUACLNR-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
Cc1nsc(N2C[C@H](C)[C@H]2C)n1	408524735	YNGSXVIKAZZVHV-NTSWFWBYSA-N	183.280	1.691	0	50	ADAA	
CN(C)c1ccc([S@@](C)(=N)=O)cc1	536948621	QNLKOBPMWNOTLE-ZDUSSCGKSA-N	198.291	1.788	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)c(O)c1	1906	UILPJVPSNHJFIK-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	biogenic,in-vitro
O=C(O)/C=C1\OC(=O)c2ccccc21	161316	XKMGDVJBAWUUDZ-YVMONPNESA-N	190.154	1.283	0	50	ADAA	biogenic,in-vitro
NOCc1ccc(Cl)cc1	169388	GONDHKVGJCQJPR-UHFFFAOYSA-N	157.600	1.730	0	50	ADAA	in-vitro
COC[C@H](C)NCc1cccc(F)c1	275027	PYDWTJOFYWYNMZ-VIFPVBQESA-N	197.253	1.950	0	50	ADAA	in-vitro
O=C(O)Cc1c[nH]c2ccc(F)cc12	402910	GWLLOJBOPVNWNF-UHFFFAOYSA-N	193.177	1.934	0	50	ADAA	in-vitro
Cn1nccc1-c1cc(F)ccc1O	1048854	DLZHGRRGHBXHCO-UHFFFAOYSA-N	192.193	1.932	0	50	ADAA	
COC(=O)c1ccc(N)c(Cl)c1	1437420	WKVJBYKFGNVWLM-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
CCOC(=O)CP(=O)(OC)OC	1847594	HUNISAHOCCASGM-UHFFFAOYSA-N	196.139	1.035	0	50	ADAA	in-vitro
O=C(O)/C=C/c1cc(O)ccc1O	2545428	JXIPYOZBOMUUCA-DAFODLJHSA-N	180.159	1.196	0	50	ADAA	biogenic,in-vitro
O=C(O)Cc1ccc(S)cc1	2569536	ORXSLDYRYTVAPC-UHFFFAOYSA-N	168.217	1.602	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)C[C@H]1CCCCC1=O	2571740	OTPHUJJJZNBFAV-DTWKUNHWSA-N	198.262	1.945	0	50	ADAA	
CSC1=NCCS1	4276728	QFGRBBWYHIYNIB-UHFFFAOYSA-N	133.241	1.452	0	50	ADAA	
NC(=O)NC1CCCCCCC1	4401021	DQNHNVJSWPPXFY-UHFFFAOYSA-N	170.256	1.768	0	50	ADAA	
OCc1cccc(N2CCCCC2)n1	12370233	WLHPFWHASVOLSO-UHFFFAOYSA-N	192.262	1.564	0	50	ADAA	in-vitro
CCc1noc(N)c1CC	15635597	UVZVKESDPCGFHR-UHFFFAOYSA-N	140.186	1.382	0	50	ADAA	
O=Cc1cccnc1C(F)(F)F	16158965	COMFXXABDQGVSV-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
CC(=O)Cc1ncccc1C	19088014	GBHJULOPIKRXAE-UHFFFAOYSA-N	149.193	1.522	0	50	ADAA	in-vitro
OCc1cc(Br)ccn1	21303779	MHVUUSQGWMQSMH-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	
O=c1[nH]ccc2cc(F)ccc12	36244088	VCCTUCDRIAEXLU-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
CNC[C@H](O)c1ccc(F)c(F)c1	37871881	JYGAKLIZCLELQR-VIFPVBQESA-N	187.189	1.218	0	50	ADAA	
CN1CCCc2cccc(O)c21	39346879	AXONCVPTTFHNOI-UHFFFAOYSA-N	163.220	1.775	0	50	ADAA	
CN(C)[C@H]1CCCCNCC1	43214876	HNCKVEDZZXIYEM-VIFPVBQESA-N	156.273	1.080	0	50	ADAA	
Nc1cccc(C(F)(F)F)c1CO	115996422	XSXLPYPTYMDAMK-UHFFFAOYSA-N	191.152	1.780	0	50	ADAA	
C[C@@](N)(CO)Cc1ccccc1F	162641126	LHOKEBAENRKRNR-JTQLQIEISA-N	183.226	1.078	0	50	ADAA	in-vitro
C[C@@H](O)c1cccc(CO)c1	165736484	DSSWHCHVXBFCOZ-SSDOTTSWSA-N	152.193	1.232	0	50	ADAA	
CC1(C)C(=O)NCc2c(N)cccc21	255189955	TZOPLZHHTDDLEV-UHFFFAOYSA-N	190.246	1.176	0	50	ADAA	
C[C@@H](Sc1nnc[nH]1)C(F)(F)F	306208303	LOQILRPTUMIUOC-GSVOUGTGSA-N	197.185	1.848	0	50	ADAA	
CC(C)[C@H]1NCC12CCOCC2	306630137	KNHGUFFREWBIIR-SECBINFHSA-N	169.268	1.411	0	50	ADAA	
CCn1ncc(C)cc1=S	536958715	UFCWQWVQKUDHDW-UHFFFAOYSA-N	154.238	1.941	0	50	ADAA	
CC(C)c1cnc2n1C[C@@H](C(=O)O)C2	601012630	UFHDAFBTRZDFBR-ZETCQYMHSA-N	194.234	1.263	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C	952875973	YAXJVXDKGRGDDC-GZMMTYOYSA-N	197.278	1.492	0	50	ADAA	
CC(C)[C@@H](N)[C@@]1(O)CCCSC1	958528358	NQKKIUYQMFNJMM-RKDXNWHRSA-N	189.324	1.228	0	50	ADAA	
CC(=O)CC(=O)Nc1nccs1	28233	IWMDVLIESVGDLX-UHFFFAOYSA-N	184.220	1.061	0	50	ADAA	in-vitro
Cc1ccc(F)cc1NN	153119	IFKJTZLQRLTAIX-UHFFFAOYSA-N	140.161	1.420	0	50	ADAA	in-vitro
Cc1ccccc1NC(N)=O	156493	BLSVCHHBHKGCSQ-UHFFFAOYSA-N	150.181	1.486	0	50	ADAA	in-vitro
CCC(=O)c1cc(O)ccc1O	158042	CFQYIIXIHXUPQT-UHFFFAOYSA-N	166.176	1.691	0	50	ADAA	in-vitro
C[n+]1c(CO)sc2ccccc21	283588	VBGLBTBZLLKKHK-UHFFFAOYSA-N	180.252	1.218	0	50	ADAA	
CO[C@@H]1CCC[C@H](C(=O)O)C1	389559	KAWNRNMMEKTYGM-NKWVEPMBSA-N	158.197	1.276	0	50	ADAA	in-vitro
CN(C)C1(C(=O)O)CCCCC1	407580	YKEAIRNDBVZRKZ-UHFFFAOYSA-N	171.240	1.336	0	50	ADAA	
C[C@@H]1CCCCN1CCCO	2043705	JNSUUJLFWBSBME-SECBINFHSA-N	157.257	1.243	0	50	ADAA	
Nc1cccc2c1OC(F)(F)O2	2569255	RXIKYXZKSIARLN-UHFFFAOYSA-N	173.118	1.590	0	50	ADAA	in-vitro
CNCCOc1ccccc1OC	4975335	VOIPEKOXTFLQNY-UHFFFAOYSA-N	181.235	1.293	0	50	ADAA	in-vitro
Nc1onc2c1CCCC2	5175401	CRGVRAUXLNRYKJ-UHFFFAOYSA-N	138.170	1.136	0	50	ADAA	in-vitro
Cc1nc(NN)sc1C	6678096	VXFWYILDQLZFDA-UHFFFAOYSA-N	143.215	1.046	0	50	ADAA	in-vitro
Cn1nccc1C(=O)N1CCCCC1	6727193	VEEMQOUXLYJBTC-UHFFFAOYSA-N	193.250	1.046	0	50	ADAA	
CCCN(CCO)Cc1ccccc1	16663103	RMSBMILECANKNX-UHFFFAOYSA-N	193.290	1.891	0	50	ADAA	
Nc1ccc(Br)c(N)n1	19862891	JCJSQTQQPDJROR-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCC(c2ccc[nH]2)=N1	25723707	WYDLWXFDDPVMQF-VIFPVBQESA-N	192.218	1.139	0	50	ADAA	
CCC[C@]1(C)NCCS1	34144163	UXWRFNZXJOUMPQ-SSDOTTSWSA-N	145.271	1.839	0	50	ADAA	
C[C@@H]1C[C@@H](c2ccccc2)S1(=O)=O	45027605	JGZPRGOJZMJWCW-SCZZXKLOSA-N	196.271	1.935	0	50	ADAA	
Nc1ccc2c(c1)CC[C@H]2C(=O)O	72233090	WMARYWZKHJKINC-SECBINFHSA-N	177.203	1.383	0	50	ADAA	
CC(=O)c1c(N)cccc1F	75926109	DBBGVWWGWKITGW-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
OCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2O	104203160	UBVQITFYXRWAKS-TWFPBLDLSA-N	196.290	1.556	0	50	ADAA	
CCC(O)(CC)[C@@H](N)C(C)(C)C	115348956	NACYIPVPLXPNTM-QMMMGPOBSA-N	173.300	1.911	0	50	ADAA	
C=CC(=O)N[C@@H](CC)c1ncc[nH]1	135388144	LUBRUTCKFMHACF-ZETCQYMHSA-N	179.223	1.163	0	50	ADAA	
OC[C@@H]1CNCC[C@@H]1c1ccccc1	145964021	CCYONUQTZTYVFP-NWDGAFQWSA-N	191.274	1.372	0	50	ADAA	
Cc1c(F)cccc1[S@@](=O)O	162612900	DTWOHYMZGBIGBX-UHFFFAOYSA-N	174.196	1.715	0	50	ADAA	
Nc1ncccc1C1CCC1	163084809	IAEJSRLSOROORZ-UHFFFAOYSA-N	148.209	1.931	0	50	ADAA	
CC[C@@H](C)[C@H](CO)OC	238852416	FWBDMHGUNVQYON-RQJHMYQMSA-N	132.203	1.040	0	50	ADAA	
O=C(O)C1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@@H]12	238853542	JXRLEFMPOXWIQW-WSRZOGLJSA-N	190.242	1.465	0	50	ADAA	in-vitro
CCC(=O)NCCc1ncccc1C	405049540	WJWBNRPKPAGUKE-UHFFFAOYSA-N	192.262	1.459	0	50	ADAA	
C[C@H]1CNC[C@@H](CC(F)(F)F)O1	521398702	LKNGDDDLOGXMQE-NTSWFWBYSA-N	183.173	1.316	0	50	ADAA	
C[C@H]1C[C@](C)(C(=O)O)CCO1	536955601	ZXTWVDRYEJZPOW-POYBYMJQSA-N	158.197	1.276	0	50	ADAA	
OC[C@@H]1CCCC(F)(F)CO1	1535543720	QMTFANGWJZZIOM-LURJTMIESA-N	166.167	1.183	0	50	ADAA	
Oc1cccc2cccnc12	8492	MCJGNVYPOGVAJF-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	fda,metabolite
O=C(O)/C=C/C(=O)NC1CCCCC1	55224	DEWAGGNAHQGYBD-VOTSOKGWSA-N	197.234	1.076	0	50	ADAA	
CS(=O)(=O)c1ccc2c(c1)CCN2	154298	OFYOHQMIBTVTKY-UHFFFAOYSA-N	197.259	1.058	0	50	ADAA	in-vitro
O=C(c1ccc[nH]1)c1ccc[nH]1	1574409	DKEKURXRUXRNES-UHFFFAOYSA-N	160.176	1.574	0	50	ADAA	
COC(=O)c1ccc(C)c(O)c1	1608475	GCSINTLJUNXLLU-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	
CN(Cc1ccccc1)C(=N)N	1652060	HRUWBAUPQXBXBY-UHFFFAOYSA-N	163.224	1.012	0	50	ADAA	in-vitro
CCN(CC)CCC[C@H](C)O	1693401	OAQYRNDEOJQVBN-VIFPVBQESA-N	159.273	1.489	0	50	ADAA	
O=C(O)C1=NO[C@@H]2CCCC[C@@H]12	4266078	GGVIZLXGQKBSKY-PHDIDXHHSA-N	169.180	1.016	0	50	ADAA	
Cc1cc(N)n(Cc2cccnc2)n1	4412658	GKHOKBZTVDVWTP-UHFFFAOYSA-N	188.234	1.217	0	50	ADAA	
O=C(O)CCc1[nH]nc2c1CCCC2	4453805	FXWSNXDIXJGVBI-UHFFFAOYSA-N	194.234	1.306	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2nccnc2c1	11567757	NRRFVLPMUSJDJY-UHFFFAOYSA-N	188.186	1.257	0	50	ADAA	in-vitro
CNC(=O)OC(C)(C)C	13997970	JHLVEBNWCCKSGY-UHFFFAOYSA-N	131.175	1.141	0	50	ADAA	
CC(=O)Nc1cccc2[nH]c(C)nc12	16249015	IZKKANAFMSXTOR-UHFFFAOYSA-N	189.218	1.830	0	50	ADAA	
CCOC(=O)/C=C\c1cccc(O)c1	17040541	DOPAESGJVMAJIC-SREVYHEPSA-N	192.214	1.969	0	50	ADAA	
C[C@H](CCC(=O)O)N1CCCCC1	19093343	SVLPDZLNYJZNFR-SECBINFHSA-N	185.267	1.726	0	50	ADAA	
Cc1cccnc1C[C@H](C)O	20412692	YXIMDTJVMWSKFG-QMMMGPOBSA-N	151.209	1.313	0	50	ADAA	
CNCCN(C)C1CCCC1	32445496	AHNPSXMOXGQMPF-UHFFFAOYSA-N	156.273	1.080	0	50	ADAA	in-vitro
O=C(O)[C@H](O)CCCc1ccccc1	34278782	JZWSJKRJDWHVBS-SNVBAGLBSA-N	194.230	1.455	0	50	ADAA	
c1cc2c(cn1)NCC2	39094804	JIEZEWWXWYGFRD-UHFFFAOYSA-N	120.155	1.050	0	50	ADAA	in-vitro
CC(=O)Nc1ccsc1C=O	39189526	MVVJMHXGMCIHNE-UHFFFAOYSA-N	169.205	1.519	0	50	ADAA	in-vitro
O=C(O)c1sccc1-n1ccnn1	68675305	BOZOINXKHGGUHQ-UHFFFAOYSA-N	195.203	1.027	0	50	ADAA	
CC(C)N(C[C@@H](C)O)C(C)C	71773040	IPWSGYSCKAXGQD-SECBINFHSA-N	159.273	1.486	0	50	ADAA	
C[C@]12CC=CC[C@H]1C(=O)OC2	71785847	AXYKEJBJRZLLQO-IONNQARKSA-N	152.193	1.516	0	50	ADAA	
COC[C@@H]1CCCC1=O	86527531	FKCLMQUCTCXGAI-LURJTMIESA-N	128.171	1.002	0	50	ADAA	
CC(=O)OCc1cccc(F)c1	146775621	UUPBRSSRAJMNRL-UHFFFAOYSA-N	168.167	1.889	0	50	ADAA	
C[C@@]1(C[C@@H]2CO2)CCCO1	202153823	LKTUCFNODJWKQG-SFYZADRCSA-N	142.198	1.344	0	50	ADAA	
CCCCOC(=O)c1nc[nH]c1C=O	222894550	INPDRFQWCFSDSM-UHFFFAOYSA-N	196.206	1.179	0	50	ADAA	
Cc1n[nH]c2nc(Cl)cnc12	238472603	XWDHIHSKVTWZCO-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	
CC(C)NC(=O)[C@H]1C[C@H]2CC[C@H]1C2	244132354	ULFVLHWVIRHDNV-GUBZILKMSA-N	181.279	1.947	0	50	ADAA	
CCOC(=O)c1noc(N)c1C1CC1	257844475	NHAMJLJRNFASEQ-UHFFFAOYSA-N	196.206	1.311	0	50	ADAA	
CNCC(F)(F)Cl	306885012	QYDLOJHNUWYJQR-UHFFFAOYSA-N	129.537	1.037	0	50	ADAA	
CS[C@H]1CCN([C@@H]2CCOC2)C1	328600325	WVQHVTNKCZXGFX-BDAKNGLRSA-N	187.308	1.213	0	50	ADAA	
O=c1ccc2ccccc2n1O	235908	NFNIRGPPIRJASP-UHFFFAOYSA-N	161.160	1.239	0	50	ADAA	in-vitro
Cn1cnc2c(Cl)ncnc21	330882	UEZNSCCMEMUEMO-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	in-vitro
C=COC(=O)C(C)(C)C	388152	YCUBDDIKWLELPD-UHFFFAOYSA-N	128.171	1.719	0	50	ADAA	in-vitro
Cc1ccc(N)c(C)c1	900690	CZZZABOKJQXEBO-UHFFFAOYSA-N	121.183	1.886	0	50	ADAA	in-vitro
OCCCNc1ccccc1	1651946	GZYBSURBYCLNSM-UHFFFAOYSA-N	151.209	1.481	0	50	ADAA	in-vitro
NCCCOc1ccccc1	1654079	DXVQSHRBALIFBC-UHFFFAOYSA-N	151.209	1.414	0	50	ADAA	in-vitro
C/C=C(/C)C(=O)OC	1685701	YYJWBYNQJLBIGS-PLNGDYQASA-N	114.144	1.126	0	50	ADAA	
COc1ccc(N)cc1C	1847720	NFWPZNNZUCPLAX-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
CC(=O)OCC(F)(F)F	2557127	ZOWSJJBOQDKOHI-UHFFFAOYSA-N	142.076	1.112	0	50	ADAA	in-vitro
CCOc1cccnc1	6387813	URMFHFVYCDGDEC-UHFFFAOYSA-N	123.155	1.480	0	50	ADAA	
COC(=O)c1ccc2c(c1)CCCN2	12357136	PPSPOJUGGLXCIV-UHFFFAOYSA-N	191.230	1.831	0	50	ADAA	in-vitro
C=C=CCCC(=O)O	15809783	FEXCPDFDTUXECI-UHFFFAOYSA-N	112.128	1.192	0	50	ADAA	
C[C@@H]1CCc2nc(N)sc2C1	16951622	PWQFLEIGKAIACN-RXMQYKEDSA-N	168.265	1.850	0	50	ADAA	in-vitro
Cc1ccsc1CNCCN(C)C	19872002	HOQVIAASWUNQTM-UHFFFAOYSA-N	198.335	1.708	0	50	ADAA	
Oc1cc(Cl)cnc1F	21981949	OHFSMJDOYAPSOY-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	in-vitro
COC(=O)CCn1cccc1	32225458	PMQPGLUUFXDPFM-UHFFFAOYSA-N	153.181	1.051	0	50	ADAA	
CCCc1oncc1C(=O)O	34364521	HQXNNBLBFXZUBM-UHFFFAOYSA-N	155.153	1.325	0	50	ADAA	in-vitro
Clc1ccc(COC2CNC2)cc1	34927277	JZNJIWGJZHPTBV-UHFFFAOYSA-N	197.665	1.828	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1CCc2occc2C1=O	36466876	PLMBFVOFAXJSSW-LURJTMIESA-N	194.186	1.499	0	50	ADAA	
Cc1ccc2c(c1)NCCC2=O	39205956	VQWWRJNHWRYMLD-UHFFFAOYSA-N	161.204	1.993	0	50	ADAA	in-vitro
CC1=CCC[C@@H]1O	39235466	TXPJSTNMZHBTRF-LURJTMIESA-N	98.145	1.087	0	50	ADAA	
C[C@@H]1CCC[C@H]1CO	39243558	YZDHUYYBHHBWMD-RQJHMYQMSA-N	114.188	1.415	0	50	ADAA	in-vitro
CCOP(=O)(COC)OCC	43214631	IWEOGHGFCXMKFM-UHFFFAOYSA-N	182.156	1.856	0	50	ADAA	in-vitro
C[C@H]1C(=O)C[C@H]2[C@@H]1CC(=O)[C@@H]2C	71786895	MNHAKBHLFJWUCV-WCTZXXKLSA-N	166.220	1.437	0	50	ADAA	
OCc1ccc([C@@H]2CCCN2)o1	86005609	YJONIQDOFBNMRI-QMMMGPOBSA-N	167.208	1.196	0	50	ADAA	
CCOC(=O)C[C@H]1CC[C@H](N)CC1	100049177	SBVCDGKSVSHGFL-DTORHVGOSA-N	185.267	1.457	0	50	ADAA	
COC(=O)c1ccc(N(C)C)nc1F	135718956	DDRVSQDSMWRGAB-UHFFFAOYSA-N	198.197	1.073	0	50	ADAA	
COC(=O)c1c(C)ncnc1Cl	143270870	IIMAXQZBMLWIBX-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	
C[C@@H]1OC(=O)c2cccnc21	196017215	WCBNMIZQIWRCCE-YFKPBYRVSA-N	149.149	1.313	0	50	ADAA	
CC(C)(N)c1cccc(F)n1	238155236	LVXAZZBUPCSGGP-UHFFFAOYSA-N	154.188	1.415	0	50	ADAA	
Cc1nc2c(O)cc(C(=O)O)cc2o1	238492693	NFCWPTPOMUNBPC-UHFFFAOYSA-N	193.158	1.540	0	50	ADAA	
COC(=O)c1cnsc1C	259770450	GMAYIYZXTGCGSZ-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	
c1cn2c(n1)CCNCCCCCC2	1857779932	AYXGKJVOKVZISK-UHFFFAOYSA-N	193.294	1.589	0	50	ADAA	
CCN1Cc2cc(CN)ccc2C1=O	1857783523	VYNPGDRHNOOKHH-UHFFFAOYSA-N	190.246	1.121	0	50	ADAA	
C=CC(=O)N[C@H]1CN(C(C)C)C[C@H]1C	1875366451	KVVVAUHFDYLMSZ-ZJUUUORDSA-N	196.294	1.017	0	50	ADAA	
Cc1nc(N)nc(Cl)c1C	39513	RRMVDLLCVGZDMH-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	in-vitro
COc1cccc(C(=O)O)c1	120430	XHQZJYCNDZAGLW-UHFFFAOYSA-N	152.149	1.393	0	50	ADAA	endogenous,in-man
N=C(N)c1ccc(C(F)(F)F)nc1	154415	HEJHFZBJXIMGQF-UHFFFAOYSA-N	189.140	1.384	0	50	ADAA	in-vitro
Fc1ccccc1N1CCNCC1	155125	IVTZRJKKXSKXKO-UHFFFAOYSA-N	180.226	1.235	0	50	ADAA	in-vivo
Cc1ccc(-n2cc(C=O)cn2)cc1	336350	LFWZUGUMUQRWIU-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
O=CNc1nc2ccccc2s1	396831	BYYLVIMOFHNUDJ-UHFFFAOYSA-N	178.216	1.865	0	50	ADAA	
COc1ccc(-n2ccnc2)cc1	403105	XNLOIFUGGCCEQX-UHFFFAOYSA-N	174.203	1.881	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H]1C(=O)O	1602498	YDUMDNFZGQAOJB-PHDIDXHHSA-N	128.171	1.507	0	50	ADAA	in-vitro
O=C1C[C@@H]2CC[C@H]1C2	1693942	KPMKEVXVVHNIEY-RITPCOANSA-N	110.156	1.376	0	50	ADAA	in-vivo
CC(C)(N)[C@H](O)c1ccccc1	1759084	QFTWUVJQXPFWNM-SECBINFHSA-N	165.236	1.457	0	50	ADAA	in-vitro
CCC[C@H](C)C(=O)OCC	1849646	HZPKNSYIDSNZKW-ZETCQYMHSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
Clc1ccnc2ccnn12	2523099	YCZQHXPIKQHABJ-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
NCc1cc(F)cc(F)c1F	2560208	VBSZVHOYRNCVSA-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	in-vitro
CCCc1ccnc(N)c1	2582067	CGGOAYCJQTWSOI-UHFFFAOYSA-N	136.198	1.616	0	50	ADAA	in-vitro
CC(C)[C@@](C)(O)C1CC1	3121781	INSHQUHIBXZLPD-MRVPVSSYSA-N	128.215	1.803	0	50	ADAA	
COc1cccc2c1C(=O)C2	3847815	RBEPUKMEVUHMAR-UHFFFAOYSA-N	148.161	1.434	0	50	ADAA	
Cc1cc(N)n(C(C)C)n1	4235021	OCSWHADWFJTNAZ-UHFFFAOYSA-N	139.202	1.355	0	50	ADAA	in-vitro
Fc1ccc(O[C@H]2CCNC2)cc1	14632218	YKPHNAHLNXEANR-JTQLQIEISA-N	181.210	1.566	0	50	ADAA	in-vitro
C[C@H]1CNC(c2ccc(N)cc2)=N1	16123876	KLKKLKAARKRYCV-ZETCQYMHSA-N	175.235	1.007	0	50	ADAA	
NCc1cc2ccccc2cn1	20443030	TXMHNJDESIWXIA-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CCOC(=O)c1ccnn1CC	26546255	MQOWGAJUPXXLNH-UHFFFAOYSA-N	168.196	1.080	0	50	ADAA	in-vitro
CC[C@@H](CN)NC(=O)OC(C)(C)C	34361992	KGJCYTMWAXWVOM-ZETCQYMHSA-N	188.271	1.248	0	50	ADAA	in-vitro
CCCCC[C@H](O)CCC(=O)NC	34599512	XHLNDEFVVNYQRD-VIFPVBQESA-N	187.283	1.454	0	50	ADAA	
CCc1onc(C(=O)O)c1C	34925002	NLPZJLKNFKANHZ-UHFFFAOYSA-N	155.153	1.244	0	50	ADAA	
O=C(O)c1cc(O)cnc1Cl	38531938	OKIASDFNVMJNDT-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	
CCCCOn1ccccc1=O	43214893	NXEJRHNLVXSGGF-UHFFFAOYSA-N	167.208	1.077	0	50	ADAA	
C[C@@]12C=C[C@@](C)(C=CCC1)S2(=O)=O	45027856	ZYYGYQPGUSTHMG-ZJUUUORDSA-N	198.287	1.838	0	50	ADAA	
O=C(O)c1ccc(Cl)c(CO)c1	75844592	GMSTVHUHUQMNTD-UHFFFAOYSA-N	186.594	1.531	0	50	ADAA	
N[C@@H](CCO)c1ccnc(Cl)c1	83276798	KSARUZNRHFDZMO-ZETCQYMHSA-N	186.642	1.117	0	50	ADAA	
C[C@@H]1C(=O)CN1C(=O)OC(C)(C)C	95743321	OPQMXTJLDQEDTI-ZCFIWIBFSA-N	185.223	1.195	0	50	ADAA	in-vitro
C=CC(=O)NC[C@H]1CCC[C@H](F)C1	952885000	XGWAIRWRTADYSG-IUCAKERBSA-N	185.242	1.817	0	50	ADAA	
C[C@@H]1N=C(N(C)CCC2CC2)N[C@@H]1C	1776004816	YJADVENEZXQKLD-DTORHVGOSA-N	195.310	1.455	0	50	ADAA	
CC(C)Oc1ccccc1C(N)=O	83593	BTHLVVULQLRTBK-UHFFFAOYSA-N	179.219	1.573	0	50	ADAA	
CC(C)(C)NC(=O)NCc1ccco1	136984	XCCIBWCWAWRWEW-UHFFFAOYSA-N	196.250	1.877	0	50	ADAA	
CSCC(C(C)=O)C(C)=O	159539	SYNOVGSBLUVTDT-UHFFFAOYSA-N	160.238	1.144	0	50	ADAA	
C[C@H]1S[C@H](c2ccccc2)NC1=O	289639	LHWYMGUUEPNKPD-GMSGAONNSA-N	193.271	1.937	0	50	ADAA	
CCOC(=O)C(O)(CC)CC	394157	KWWWILDODXIJAO-UHFFFAOYSA-N	160.213	1.101	0	50	ADAA	
O=C1COc2cc3c(cc21)CCC3	405126	WCZAJCMJYBFDMG-UHFFFAOYSA-N	174.199	1.750	0	50	ADAA	
C[C@@](N)(C(=O)O)c1cccc(Cl)c1	1685195	IPGVRQPFJILBHA-VIFPVBQESA-N	199.637	1.599	0	50	ADAA	
CC(C)=C1C(=O)OC(C)(C)OC1=O	1841353	XPGWFAZUEHWZIR-UHFFFAOYSA-N	184.191	1.159	0	50	ADAA	
CP(C)C	1846023	YWWDBCBWQNCYNR-UHFFFAOYSA-N	76.079	1.358	0	50	ADAA	in-vitro
O=C(O)c1c(F)c(F)nc(F)c1F	2379369	AMMDBAYDZHUEHR-UHFFFAOYSA-N	195.071	1.336	0	50	ADAA	
CCOc1cccc(O)c1C(C)=O	2541514	FXKOWMXEFZGVHC-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	in-vitro
CCCn1cc(C=O)c(C)n1	2584639	NKYSSXDPPXGAIW-UHFFFAOYSA-N	152.197	1.414	0	50	ADAA	in-vitro
CN[C@H](C)Cc1ccccn1	3634119	LRCYOGDMXYPZAE-MRVPVSSYSA-N	150.225	1.232	0	50	ADAA	in-vitro
Cc1cc(OCCN)ccc1Cl	4227461	BDMIIOXQERVSLH-UHFFFAOYSA-N	185.654	1.986	0	50	ADAA	in-vitro
CC/C=C\CCOC(C)=O	5225119	NPFVOOAXDOBMCE-PLNGDYQASA-N	142.198	1.906	0	50	ADAA	endogenous,in-man
C[C@@H]1CCC[C@H](N)C1	6030879	JYDYHSHPBDZRPU-RQJHMYQMSA-N	113.204	1.524	0	50	ADAA	in-vitro
COc1ccc2nc(C)[nH]c2c1	9940391	KNQUHMCADKEUNP-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	
O=C(O)c1[nH]nc2cccc(F)c12	14983446	PVBIDQDQVMTZMT-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
CCCCC(N)=S	19393414	FFXIGVUMVPUWDK-UHFFFAOYSA-N	117.217	1.463	0	50	ADAA	in-vitro
Nc1cc(C(F)(F)F)ccn1	19616079	RWGBXAQMUBGGKQ-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
NC1(c2ccccn2)CC1	20445504	HRVLXTZHPZXHTR-UHFFFAOYSA-N	134.182	1.029	0	50	ADAA	in-vitro
COc1cc(O)ccc1F	21297527	WZUOZXFYRZFFEW-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)[nH]c1C	26506996	IIFXXJKOBINVPH-UHFFFAOYSA-N	139.154	1.330	0	50	ADAA	
CCOc1cc(C)nn1C	33945531	ULDYZKNULMCCIL-UHFFFAOYSA-N	140.186	1.127	0	50	ADAA	
CC(=O)c1cccc(F)c1O	34448494	WXTHZWWWCICGAN-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
CN[C@@H](C(=O)O)c1ccc(C)cc1	37181037	USRSPVZYWZMLRZ-SECBINFHSA-N	179.219	1.340	0	50	ADAA	
CCOC(=O)c1cnc(Cl)nc1	38950306	IEMKQRSOAOPKRJ-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	
O=C(O)[C@H]1CCCSC1	39065816	DCMOTEAFHXHTAL-YFKPBYRVSA-N	146.211	1.214	0	50	ADAA	in-vitro
Nc1coc2ccccc2c1=O	39192785	KHHXAUPSBBQGKY-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	in-vitro
Nc1c(C(=O)O)ccc(F)c1F	40230884	PRCKBMHGMGFYHG-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
CCOCCC(C)(C)C(=O)O	54631496	IXEOQWCVHFXLTG-UHFFFAOYSA-N	160.213	1.524	0	50	ADAA	
CC[C@@H](C)[C@@H](N)C(F)(F)F	57218867	IIRLSLVVRQOEDF-RFZPGFLSSA-N	155.163	1.922	0	50	ADAA	in-vitro
Oc1ccc(C2CCNCC2)cc1F	82896040	IERGXBBYHGFWCI-UHFFFAOYSA-N	195.237	1.998	0	50	ADAA	
CCc1[nH]ccc1C(=O)OC	88189870	FWZOVQKKSCXOHE-UHFFFAOYSA-N	153.181	1.364	0	50	ADAA	in-vitro
Nc1nc2ccc(C=O)cc2o1	97757454	ZUQYLMVOVYMYOS-UHFFFAOYSA-N	162.148	1.223	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O)[C@H]2C(=O)O	100098279	GQGMGCVFWBFOAZ-SDCKUUTBSA-N	198.262	1.504	0	50	ADAA	biogenic
CCc1cnccc1C(=O)OC	114697439	ZNEUDQKYLTUMJE-UHFFFAOYSA-N	165.192	1.431	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCO[C@H]1c1ccncc1	238851066	DWDRBBBNZOZJLR-BDAKNGLRSA-N	193.202	1.244	0	50	ADAA	
COCC1(O)[C@@H](C)CCC[C@@H]1C	261507300	HFKWDFSCAUIPRW-IUCAKERBSA-N	172.268	1.820	0	50	ADAA	
CCOc1ccc(F)c2c1CCNC2	536956509	XMBBDULKPFSCBI-UHFFFAOYSA-N	195.237	1.870	0	50	ADAA	
C=CC(=O)NC1(C2CC2)CCC1	717857199	HGDJENKYCAYKSZ-UHFFFAOYSA-N	165.236	1.621	0	50	ADAA	
NC[C@@]1(CF)CC12CCOCC2	1772716164	UJMMNSOTBDZRBO-VIFPVBQESA-N	173.231	1.102	0	50	ADAA	
COC(=O)C1(N)CC(C2CCC2)C1	1772770400	IITPUUOFBNMRNP-UHFFFAOYSA-N	183.251	1.067	0	50	ADAA	
CC[C@@H](O)Cc1ccc(=O)oc1C	2332919346	OCMZVWUWDZMIDM-SECBINFHSA-N	182.219	1.262	0	50	ADAA	
Fc1ccc(F)cc1	164664	QUGUFLJIAFISSW-UHFFFAOYSA-N	114.094	1.965	0	50	ADAA	in-vitro
COC(=O)CC(C)C	391144	OQAGVSWESNCJJT-UHFFFAOYSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
CCc1ccc(NC=O)cc1	396333	UWAZUCKVQRETQV-UHFFFAOYSA-N	149.193	1.817	0	50	ADAA	
COc1ccc2[nH]cc(CCO)c2c1	403038	QLWKTGDEPLRFAT-UHFFFAOYSA-N	191.230	1.711	0	50	ADAA	endogenous,in-man
CCOC(C)OCC	404268	DHKHKXVYLBGOIT-UHFFFAOYSA-N	118.176	1.405	0	50	ADAA	endogenous,in-man
Nc1nc(Cl)cc(N2CCCC2)n1	1395143	VYFKNMLIUPIVKM-UHFFFAOYSA-N	198.657	1.312	0	50	ADAA	in-vitro
CN(C)/C=C/c1ccncc1	1652342	OWVFJYJLBSWYII-VMPITWQZSA-N	148.209	1.614	0	50	ADAA	
CCCC[C@@H](O)c1ccc[n+]([O-])c1	2164550	JCYIJJNVIISDIF-SNVBAGLBSA-N	181.235	1.544	0	50	ADAA	
O[C@H]1C[C@@H]2CC[C@H]1C2	2534432	ZQTYQMYDIHMKQB-VQVTYTSYSA-N	112.172	1.167	0	50	ADAA	
c1ccc(CCNC2CC2)cc1	10475297	ILHIZUJWNGLALK-UHFFFAOYSA-N	161.248	1.981	0	50	ADAA	
O=C(N[n+]1ccccc1)c1ccccc1	11549124	JIXGJQGQVBZALF-UHFFFAOYSA-O	199.233	1.358	0	50	ADAA	
CC1CCN(CC(C)(C)CO)CC1	15442227	ROBBPTVIFADSPT-UHFFFAOYSA-N	185.311	1.737	0	50	ADAA	
COc1cccc(F)n1	16158968	PKZOFECOOLMHMG-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
CC[C@@H](C)N(CCN)Cc1ccco1	32009408	SKFNHAMUGJBSLL-SNVBAGLBSA-N	196.294	1.839	0	50	ADAA	
Cn1cnc2ccc(F)cc21	38537712	AEERHQMQUIVHRC-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	in-vitro
Cc1nc(Br)cnc1N	38540593	VZZCBPAGRWGQDG-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CC(C)(C)CCC1=O	45071704	SFXQJROVECIHKO-SSDOTTSWSA-N	184.235	1.555	0	50	ADAA	
CCc1nc(Cl)no1	54957027	CMQGIGNDLDNZQM-UHFFFAOYSA-N	132.550	1.285	0	50	ADAA	in-vitro
O=C(O)c1nc(Cl)cnc1Cl	95093339	JKDYBIZSSBHQLV-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	
O=C(O)CCc1cc(F)ccn1	96032013	UCBVAJOWVOGNKA-UHFFFAOYSA-N	169.155	1.238	0	50	ADAA	
CCOC(=O)C[C@H]1CCC(=O)C1	139045316	SAOBKJVHYFWLEL-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)CN1CCC1	145661418	SVZIPAAULWNUFH-UHFFFAOYSA-N	171.240	1.034	0	50	ADAA	
C[C@H](O)Cc1ccc(N)c([N+](=O)[O-])c1	146792109	XSZCJEDTVDAWSC-LURJTMIESA-N	196.206	1.100	0	50	ADAA	
Cn1nccc1-c1ccc(F)cc1O	156744321	JWJCMLOOMFCAME-UHFFFAOYSA-N	192.193	1.932	0	50	ADAA	
Fc1ccc(-c2ccn[nH]2)cn1	225702224	WCPFPPDWJYSTOU-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	253380221	IOQVITCQIHHDBC-ZXFHETKHSA-N	162.135	1.362	0	50	ADAA	in-vitro
COC(=O)[C@H](CF)c1ccccc1	261179644	IZZGFHILVLGABS-SECBINFHSA-N	182.194	1.913	0	50	ADAA	
C[C@@H]1CC[C@@H](O)CN1Cc1ccco1	307201283	CWQOKNLUHXHFAK-NXEZZACHSA-N	195.262	1.625	0	50	ADAA	
CC[C@]1(C(=O)OC)O[C@@]1(C)C(C)C	669384242	QQVBRYRZSQHXQC-VHSXEESVSA-N	186.251	1.753	0	50	ADAA	
Cc1nnc(C[C@@H]2CC[C@H](N)C2)o1	708057304	SLVCZJHSUJKWMX-SFYZADRCSA-N	181.239	1.048	0	50	ADAA	
CCOC(=O)c1cc(C(C)=O)on1	123622	WHZRTVZOVQOWLG-UHFFFAOYSA-N	183.163	1.054	0	50	ADAA	in-vitro
CC(C)(C)OCCC(=O)O	153957	KXZYUJNAHMNZBA-UHFFFAOYSA-N	146.186	1.276	0	50	ADAA	
COc1ccc(CN)cc1	157596	IDPURXSQCKYKIJ-UHFFFAOYSA-N	137.182	1.154	0	50	ADAA	in-vitro
Nc1ccnn1-c1ccccc1	270777	ZVNYYNAAEVZNDW-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
CC[C@H](C)CCCO	1701252	YNPVNLWKVZZBTM-ZETCQYMHSA-N	116.204	1.805	0	50	ADAA	
O[C@@H](c1ccccc1)[C@@H]1CCCCN1	1706760	WZCPDFBYBSINPZ-RYUDHWBXSA-N	191.274	1.862	0	50	ADAA	in-vitro
S=c1nccc[nH]1	2008823	HBCQSNAFLVXVAY-UHFFFAOYSA-N	112.157	1.139	0	50	ADAA	in-vitro
Cc1ccncc1F	2599054	WZMOEPZZTTWDIA-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1cc(F)ccc1F	3676934	FSTDRNWTSCJIRN-SSDOTTSWSA-N	187.145	1.049	0	50	ADAA	biogenic
O=C(O)c1cccc(-c2ncn[nH]2)c1	4384224	SCWSKIDSSDPELO-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	in-vitro
CSc1ccc(N)c(O)c1	4773741	UPDKZDDTRGHBIG-UHFFFAOYSA-N	155.222	1.696	0	50	ADAA	
CC[C@@H](C)NCc1cccnc1	5823176	VPTLWUJKNPIUIP-SECBINFHSA-N	164.252	1.970	0	50	ADAA	in-vitro
CC(=O)Nc1c(C)cccc1O	6071696	NEOWELJZRVSZFJ-UHFFFAOYSA-N	165.192	1.659	0	50	ADAA	in-vitro
CSc1nc(Cl)n[nH]1	6425446	OHSLSIPPSDHLTR-UHFFFAOYSA-N	149.606	1.180	0	50	ADAA	in-vitro
CCNCc1cccnc1	6870009	SGROJTFSHJVVSF-UHFFFAOYSA-N	136.198	1.191	0	50	ADAA	in-vitro
Nc1onc2c1CSC2	7951901	AJGJMXCWYPBNBJ-UHFFFAOYSA-N	142.183	1.004	0	50	ADAA	in-vitro
CN(CCC(=O)O)Cc1ccccc1	11798624	PYZWKFUBWBLIAN-UHFFFAOYSA-N	193.246	1.593	0	50	ADAA	in-vitro
Cc1noc(-c2cccc(C=O)c2)n1	12370385	YUNJEYQSCYYAEF-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	in-vitro
CCOC(=O)c1cncc(C)c1	14983277	CLGKEUKISVVXPZ-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
Nc1nc(=S)[nH]c2[nH]ccc12	15022085	YZMVHADJFGBNBZ-UHFFFAOYSA-N	166.209	1.203	0	50	ADAA	in-vitro
CNCc1cccc(-n2cccn2)c1	16941748	NFVGTYGFGWZNSC-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	in-vitro
NCc1n[nH]c2c1CCCCC2	19088453	UVLMQESMQZYYNE-UHFFFAOYSA-N	165.240	1.137	0	50	ADAA	in-vitro
O=C1CC(=O)c2cccc(F)c2N1	26894778	ZYKNQJKWUZYINN-UHFFFAOYSA-N	179.150	1.351	0	50	ADAA	
O=C(O)C(=O)c1ccc(F)cc1	32148291	YRGDGXWJSRZRAS-UHFFFAOYSA-N	168.123	1.093	0	50	ADAA	in-vitro
NC(=O)/C=C\c1ccccc1F	35677764	CHBKESIDCKQXLG-WAYWQWQTSA-N	165.167	1.324	0	50	ADAA	
Cc1scc(C(=O)O)c1N	39473775	UEGHDHJPAIWDJC-UHFFFAOYSA-N	157.194	1.337	0	50	ADAA	
CC(=O)NC1(C)CCC1	40546336	WLCAZJJFEUYGSM-UHFFFAOYSA-N	127.187	1.065	0	50	ADAA	
Cc1nc2nccc(Cl)c2[nH]1	42750710	YNRKVIRCMZUTOF-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	
N#CNCc1ccccc1F	52832192	DSWGHEALLSJUHC-UHFFFAOYSA-N	150.156	1.396	0	50	ADAA	
O=C(O)c1cc(Cl)cc2c[nH]nc12	89197263	VNJXVZJEPIMSIW-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
Fc1nccnc1Cl	117880965	YDEMTNWBDGMALA-UHFFFAOYSA-N	132.525	1.269	0	50	ADAA	
CCOC(=O)[C@]1(C)CCCC[C@H]1N	123845483	FFMOIXALYYOURC-PSASIEDQSA-N	185.267	1.457	0	50	ADAA	
Nc1ncc(C2(O)CCC2)s1	147609350	SAIKUHHTEDORHO-UHFFFAOYSA-N	170.237	1.097	0	50	ADAA	
N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	238855498	SECNRCAOCKDXOF-DJLDLDEBSA-N	167.252	1.293	0	50	ADAA	in-vitro
c1c[nH]c(CN[C@@H]2CCC[C@@H]3C[C@@H]32)n1	307305532	CHDSPSVETYEATA-KXUCPTDWSA-N	191.278	1.688	0	50	ADAA	
O=C(Nc1cnsc1)[C@H]1CCCO1	585125443	SMOMUMWXEAQKMC-SSDOTTSWSA-N	198.247	1.261	0	50	ADAA	
N[C@]12CCCC[C@@H]1OCC2	950756197	VSAMTOREUSCWJH-YUMQZZPRSA-N	141.214	1.047	0	50	ADAA	
CCC(CC)[C@@H](N)C1(O)CCC1	958527642	CJWAFAZZVMEPFF-SECBINFHSA-N	171.284	1.665	0	50	ADAA	
N=S1(=O)CCCCCC1	1536221853	LAIRDGFOOQNQCL-UHFFFAOYSA-N	147.243	1.607	0	50	ADAA	
CC(=O)c1c(F)ccnc1F	1775956737	PLKWTOVBVYYKHF-UHFFFAOYSA-N	157.119	1.562	0	50	ADAA	
Cc1ccc(-c2nccn2CCO)o1	1875240192	LJXAJBSUXBZKJE-UHFFFAOYSA-N	192.218	1.444	0	50	ADAA	
O=Cc1nc2ccccc2[nH]1	39036	DQOSJWYZDQIMGM-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
Oc1cccnc1Cl	164485	RSOPTYAZDFSMTN-UHFFFAOYSA-N	129.546	1.441	0	50	ADAA	in-vitro
c1ccc(C[C@@H]2CCCN2)nc1	3732473	HAPUOOBIEAPWAZ-JTQLQIEISA-N	162.236	1.376	0	50	ADAA	
O=C(O)c1ccc2c(c1)CCCC2=O	4216033	QSQVJZPPZDEILK-UHFFFAOYSA-N	190.198	1.904	0	50	ADAA	in-vitro
C[C@@H](N)c1nc(-c2cccnc2)no1	4503370	SKYPROWPCJGPQF-ZCFIWIBFSA-N	190.206	1.151	0	50	ADAA	in-vitro
O=CN[C@H]1CCCc2ccccc21	4582528	SXEPYAAYPZBIEE-NSHDSACASA-N	175.231	1.810	0	50	ADAA	
CCOC(=O)COc1ccc(F)cc1	6046803	JZLDBMSPNHYJEW-UHFFFAOYSA-N	198.193	1.768	0	50	ADAA	in-vitro
N[C@H](CO)c1ccc2ccccc2c1	6658338	WUEUHTILFFVPQH-GFCCVEGCSA-N	187.242	1.832	0	50	ADAA	in-vitro
O=C(O)C1(N2CCCC2)CCCCC1	19093616	SRNXKDPXXNZGFC-UHFFFAOYSA-N	197.278	1.870	0	50	ADAA	in-vitro
COCc1ccccc1CN	20282479	NHRIWUULBXVLFS-UHFFFAOYSA-N	151.209	1.292	0	50	ADAA	in-vitro
CCCC(=O)CC1(NC(C)=O)CCC1	22016900	ZHUXJZWWWZZCMX-UHFFFAOYSA-N	197.278	1.805	0	50	ADAA	
O[C@H]1CCCC=C1Br	33836311	SVDKKDWANPIULS-LURJTMIESA-N	177.041	1.810	0	50	ADAA	
CCOC(=O)C[C@@H]1CCNC[C@@H]1C	34517219	PUEZACXRXDUMTB-IUCAKERBSA-N	185.267	1.185	0	50	ADAA	in-vitro
CN(C)C(=O)COCc1ccccc1	36404719	BWVUHPBLCIOQGK-UHFFFAOYSA-N	193.246	1.291	0	50	ADAA	in-vitro
COc1nc(O)cc(C(F)(F)F)n1	39117342	ILOOCRYHYUMTKL-UHFFFAOYSA-N	194.112	1.210	0	50	ADAA	in-vitro
COC(=O)c1cnc2c(c1)CCCO2	78494314	GESYYXCOIIREIM-UHFFFAOYSA-N	193.202	1.193	0	50	ADAA	in-vitro
O=C(O)c1noc2cccc(O)c12	95935618	ZDEFLZLIUMEXOE-UHFFFAOYSA-N	179.131	1.232	0	50	ADAA	
C[C@@H]1[C@@H](O)CCC[C@H]1C	100648899	KMVFQKNNDPKWOX-CSMHCCOUSA-N	128.215	1.803	0	50	ADAA	in-vitro
CC(=O)OCC1=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	104280800	RXHIDYLJTFGYCD-GAIPPQHRSA-N	190.242	1.928	0	50	ADAA	
CC1(C)[C@H]2CC(CO)=CC[C@H]21	135994641	BLWHTASVUYWISZ-BDAKNGLRSA-N	152.237	1.971	0	50	ADAA	
N[C@@H]1CC[C@H](OC(F)F)C1	158850688	BSKXSHHPXOUPLU-UHNVWZDZSA-N	151.156	1.105	0	50	ADAA	in-vitro
Cn1nc(C=O)cc1C(F)F	212085998	GVDJVQKXKWYNOE-UHFFFAOYSA-N	160.123	1.170	0	50	ADAA	
Nc1cccc(C2(C(=O)O)CCC2)c1	226959314	FZRLJWPDLXASEU-UHFFFAOYSA-N	191.230	1.775	0	50	ADAA	
COc1nc(Cl)nc2cc[nH]c12	238385501	ZBENDTMQTJADBK-UHFFFAOYSA-N	183.598	1.620	0	50	ADAA	
OCc1cc(C(F)(F)F)cnc1O	238715684	YKRPPKHIXIKQAP-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
OC[C@]12[C@H]3C[C@H]4[C@H]5[C@@H]([C@@H]1[C@@H]35)C(F)(F)[C@H]42	257364944	ULBIMDJLUAJWTC-LDTLVHTGSA-N	198.212	1.372	0	50	ADAA	
CC1(C)C[C@@H]1C(=O)Nc1nncs1	306926057	OSXHJKKOJOCKHK-RXMQYKEDSA-N	197.263	1.523	0	50	ADAA	
CC1(C)Cc2cc(N)ccc2C(=O)N1	521396053	NZERTMRWGCRTLX-UHFFFAOYSA-N	190.246	1.333	0	50	ADAA	
O=C(O)c1cc2c(Cl)nccn2n1	689350178	JTNMROOTUZYRCD-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	
C[C@@H]1CC(=O)c2ncccc2C1	1857782992	HSOUAEOVKXZLGM-ZETCQYMHSA-N	161.204	1.847	0	50	ADAA	
Cc1oc(C)c(C(=O)O)c1CN	54479	YOCHMFNEBPNGTF-UHFFFAOYSA-N	169.180	1.053	0	50	ADAA	
O=C1C=CC(=O)N1C1CCCCC1	114118	BQTPKSBXMONSJI-UHFFFAOYSA-N	179.219	1.244	0	50	ADAA	in-vitro
CCc1cc(C(=O)OC)c(N)s1	163960	YFGOHKLTZXZUPH-UHFFFAOYSA-N	185.248	1.679	0	50	ADAA	in-vitro
Nc1n[nH]c(=S)n1-c1ccccc1	392799	CBILWXOSKBQRGX-UHFFFAOYSA-N	192.247	1.512	0	50	ADAA	
CCC(CC)COCCCN	1655701	YIQYTTIFXNHAGV-UHFFFAOYSA-N	159.273	1.788	0	50	ADAA	
O=C(O)/C=C/c1ccc(O)cc1O	2043461	HGEFWFBFQKWVMY-DUXPYHPUSA-N	180.159	1.196	0	50	ADAA	in-vivo
O=C(O)c1cc(Cl)cnc1F	2526726	TYSZXBYTBZUZQB-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
C[C@@H]1Cc2cc(C=O)ccc2O1	4975324	TUWMUONNJDXMIR-SSDOTTSWSA-N	162.188	1.823	0	50	ADAA	in-vitro
C[C@H](N)c1ccccc1-n1cccn1	19090140	ZMQFFVHJPHXLGZ-VIFPVBQESA-N	187.246	1.892	0	50	ADAA	in-vitro
Cc1noc([C@H](N)c2ccccc2)n1	21043278	MTNULYNTHZLDJX-SECBINFHSA-N	189.218	1.426	0	50	ADAA	in-vitro
Cc1c(N)cccc1N1CCCC1=O	21958378	ZIAORLULYDTYAK-UHFFFAOYSA-N	190.246	1.704	0	50	ADAA	in-vitro
OCc1noc2ccccc12	24781221	NZBMDFKAIJJQJR-UHFFFAOYSA-N	149.149	1.320	0	50	ADAA	in-vitro
O=C(O)c1cn2cc(F)ccc2n1	32911322	ZZRCDROTHZQIGY-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	in-vitro
O=C(O)c1scnc1C(F)(F)F	36258825	LGMYDWYBEAWGAV-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	in-vitro
CCn1nc(C(C)(C)C)cc1N	41043636	LWVOMKQXJWRIIA-UHFFFAOYSA-N	167.256	1.783	0	50	ADAA	in-vitro
FC(F)(F)CN1CCCC1	44069274	AWBHBKLZORKFQZ-UHFFFAOYSA-N	153.147	1.645	0	50	ADAA	
CC(C)(N)CC(F)(F)F	59625919	XZLZSIPTAZHIIH-UHFFFAOYSA-N	141.136	1.676	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1cccc2c1OCO2	65743313	RTZIIFGBTSUSEL-QMMMGPOBSA-N	193.246	1.566	0	50	ADAA	in-vitro
N#CNc1nccc(-c2ccco2)n1	71385374	UFIKNZRYTNXUBU-UHFFFAOYSA-N	186.174	1.630	0	50	ADAA	
COc1ccc(C2(N)CC2)cc1F	71498746	UEPDZTQWKXHIFN-UHFFFAOYSA-N	181.210	1.782	0	50	ADAA	in-vitro
Nc1ccc(C(F)F)nc1	85224742	CHLQZHZHFXWMOV-UHFFFAOYSA-N	144.124	1.601	0	50	ADAA	in-vitro
C[C@H](N)c1ncc(F)cc1Cl	91692938	SDUHKTNKBOJHSU-BYPYZUCNSA-N	174.606	1.894	0	50	ADAA	
c1ccc(N2CC[C@]23CCNC3)cc1	95644239	XOLOTIMGFFYJOK-LBPRGKRZSA-N	188.274	1.629	0	50	ADAA	
COc1cc(F)c2c(=O)[nH]cnc2c1	169241558	VWAQAXQCMOLAKY-UHFFFAOYSA-N	194.165	1.071	0	50	ADAA	
CC[C@@H](CN)C(C)(F)F	258633297	YAKWVMMHSAARDX-YFKPBYRVSA-N	137.173	1.627	0	50	ADAA	
COc1cc(C=O)c(OC)cc1C=O	154985	YSIIHTHHMPYKFP-UHFFFAOYSA-N	194.186	1.329	0	50	ADAA	in-vitro
CCOc1ccc(CO)cc1	406941	UKFLLQIRBABMKF-UHFFFAOYSA-N	152.193	1.578	0	50	ADAA	in-vitro
CCc1cnc(C)cn1	2019686	OXCKCFJIKRGXMM-UHFFFAOYSA-N	122.171	1.347	0	50	ADAA	endogenous,in-man
NCCOc1ccccc1	2039265	IMLAIXAZMVDRGA-UHFFFAOYSA-N	137.182	1.024	0	50	ADAA	in-vitro
COc1ccc(CCCO)cc1OC	2242701	ZISWRXJZUKDIOO-UHFFFAOYSA-N	196.246	1.629	0	50	ADAA	in-vitro
CCCn1cc(C=O)cn1	2510460	VGOOENCTKLBWEI-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
CNCc1scc2c1OCCO2	5177778	OKANPAKWXRYBAJ-UHFFFAOYSA-N	185.248	1.239	0	50	ADAA	in-vitro
Fc1nc(Cl)c2[nH]cnc2n1	6585256	UNRIYCIDCQDGQE-UHFFFAOYSA-N	172.550	1.145	0	50	ADAA	in-vivo
COc1ccc2nc(N)sc2c1	8210149	KZHGPDSVHSDCMX-UHFFFAOYSA-N	180.232	1.887	0	50	ADAA	in-vitro
O=C(NC1CC1)c1cc(Cl)ccn1	12921776	BIBWPAZILMLFNO-UHFFFAOYSA-N	196.637	1.627	0	50	ADAA	in-vitro
COC(=O)c1c(C)cc(O)cc1OC	13334486	ZGYSDRFXXJOWGZ-UHFFFAOYSA-N	196.202	1.496	0	50	ADAA	
Clc1ccc(-n2cccn2)nn1	15021117	KAGZGWUUTROZIC-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
CCNc1ncccc1OC	19015209	ZHSBBKCVTLHSHQ-UHFFFAOYSA-N	152.197	1.522	0	50	ADAA	
CN(CCCN)c1ccc(F)cc1	20239246	VHTNCIQSNYWDHM-UHFFFAOYSA-N	182.242	1.611	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCCN(C)CC1	23550016	BHNVQJIMPOWQKV-NYYWCZLTSA-N	182.311	1.590	0	50	ADAA	
Nc1ncc(Cl)cc1C=O	29753702	IJLNTKNOWITPHC-UHFFFAOYSA-N	156.572	1.130	0	50	ADAA	
Cc1cc2cccnc2[nH]1	32168233	XDHFUUVUHNOJEW-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CC(C)(CO)O[C@H]1CCCCO1	45028108	KSXRISVGVHABRB-QMMMGPOBSA-N	174.240	1.301	0	50	ADAA	
Nc1nc2cccc(O)c2s1	45237457	AMBHNZCZUDCPCY-UHFFFAOYSA-N	166.205	1.584	0	50	ADAA	in-vitro
Cc1cc(N)c(O)cc1Cl	62152889	CKSDEKDGCUURSG-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	
O=C(c1cccnc1F)C(F)(F)F	75855079	ZTKVVMLHWCELMA-UHFFFAOYSA-N	193.099	1.966	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(O)cc1Cl	95711591	QNHYPDNPNOYITG-UHFFFAOYSA-N	199.637	1.747	0	50	ADAA	
CN1C(=O)Cc2ccccc21	96061905	RSQUAQMIGSMNNE-UHFFFAOYSA-N	147.177	1.206	0	50	ADAA	
O=C(O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100011818	CJJMAWPEZKYJAP-YDRMRZIKSA-N	196.246	1.402	0	50	ADAA	
CC(C)CC[S@](=O)O	144693765	VMOJXADNUCNCRK-UHFFFAOYSA-N	136.216	1.254	0	50	ADAA	
CCOc1sccc1C(=O)O	165175987	PIEZKBUYWDSLKG-UHFFFAOYSA-N	172.205	1.845	0	50	ADAA	
COc1ccc(CO)nc1Cl	221287831	UZHCNEUTVAHHAC-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	in-vitro
C=CC(=O)OC[C@@H]1CC[C@@H]2O[C@H]2C1	255969874	DPTGFYXXFXSRIR-VGMNWLOBSA-N	182.219	1.283	0	50	ADAA	in-vitro
C[C@H]1CNC[C@H](CC(F)(F)F)O1	521398705	LKNGDDDLOGXMQE-WDSKDSINSA-N	183.173	1.316	0	50	ADAA	
Cc1ccc2c(c1)OC[C@H]([C@@H](C)N)C2	675063725	MGVGKKJFBWKTDV-MWLCHTKSSA-N	191.274	1.893	0	50	ADAA	
C=CC(=O)N1CC2CC1(C(F)F)C2	820436714	JAQKLGRABZKSNZ-UHFFFAOYSA-N	187.189	1.429	0	50	ADAA	
N=C(NO)[C@H]1CCCCC1(F)F	1535543462	WSFLGDGCIMNGLG-RXMQYKEDSA-N	178.182	1.768	0	50	ADAA	
O=C(O)[C@H]1CCC[C@H](C(F)(F)F)O1	1857786950	RAHAKZJVFNMJQF-RFZPGFLSSA-N	198.140	1.571	0	50	ADAA	
CC[C@H](C)C[C@H](C)N	1587854	YAHRDLICUYEDAU-BQBZGAKWSA-N	115.220	1.770	0	50	ADAA	in-vitro
OCCC1CCCC1	1845720	JEXQWCBPEWHFKC-UHFFFAOYSA-N	114.188	1.559	0	50	ADAA	in-vitro
NCCc1c(F)cccc1Cl	2510232	NNEMMAAHBKHXLP-UHFFFAOYSA-N	173.618	1.980	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C=O)[nH]1	2531012	HTPFMOGFQKDFHX-UHFFFAOYSA-N	167.164	1.004	0	50	ADAA	in-vitro
O=Cc1nc(Cl)ccc1F	2539925	DXJIVEOKXUIRBT-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
Cc1ccc(NCC(=O)O)c(C)c1	2568438	DXBGIBHXQDTRFP-UHFFFAOYSA-N	179.219	1.800	0	50	ADAA	
CN1CCCc2cc(C=O)ccc21	3882898	XPXZIZIGEKZVMQ-UHFFFAOYSA-N	175.231	1.882	0	50	ADAA	in-vitro
Cn1ccnc1[C@@H](N)c1ccccc1	3888549	NXDJOGFBTIDOQK-JTQLQIEISA-N	187.246	1.468	0	50	ADAA	in-vitro
OCc1cccc2c1OCC2	4277232	WUXXIPOWZJYRNE-UHFFFAOYSA-N	150.177	1.114	0	50	ADAA	in-vitro
Cc1cc(Br)c[nH]c1=O	8698070	HXPMRPRBABWPKL-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
CC(=O)c1ncccc1F	8698164	CCZMVVFNNQQTFC-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
CNCCOc1cccc(C)c1C	9246074	SOEQZXDZSJNKIA-UHFFFAOYSA-N	179.263	1.902	0	50	ADAA	
O=C(O)/C=C/c1ccccc1	16051516	WBYWAXJHAXSJNI-VOTSOKGWSA-N	148.161	1.784	0	50	ADAA	endogenous,in-man
C[C@H]1CN(Cc2ccc[nH]2)C[C@@H](C)O1	23282139	LTIWNBFJWLFXPY-AOOOYVTPSA-N	194.278	1.624	0	50	ADAA	
O=C1Nc2ccc(F)c(Cl)c2C1=O	34420168	SWUGYKGLXFMLEN-UHFFFAOYSA-N	199.568	1.614	0	50	ADAA	in-vitro
CCc1c(C)nn(CCN)c1C	34925290	HKOVPOLLMYNWQT-UHFFFAOYSA-N	167.256	1.021	0	50	ADAA	in-vitro
O=C(O)c1cc2ccc(Cl)cn2n1	35269955	OCQTYSSQJSCICC-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
CNCCNc1ccccc1C	53387775	KVAPNQPWSNOTJA-UHFFFAOYSA-N	164.252	1.626	0	50	ADAA	
CC(=O)c1nn(C)c2ccccc12	82048407	OWDFLCBDWKYAHG-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	
Nc1cccc2c(Cl)n[nH]c12	89195759	INNKUCJPAUKEPR-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Cn1nc(Cl)cc(Cl)c1=O	91692861	VEYFTYYCUSQCJG-UHFFFAOYSA-N	179.006	1.087	0	50	ADAA	
CCOC(=O)[C@@H]1O[C@]12CCC[C@@H](C)C2	141778611	HSSYKKITNXXOMP-YWVKMMECSA-N	198.262	1.897	0	50	ADAA	
CN(C)[C@H]1CC[C@H](C(=O)O)CC1	146343545	GTUZTWPXWNPFPX-OCAPTIKFSA-N	171.240	1.191	0	50	ADAA	
O=C(O)c1ccc(O)s1	165170119	BHHCDNFPBLNHAU-UHFFFAOYSA-N	144.151	1.152	0	50	ADAA	
C[C@]12CCC(=O)N1[C@H]1CCCC[C@H]1N2	253500385	QVZRIYOVGFHMGY-WCABBAIRSA-N	194.278	1.239	0	50	ADAA	
CC(C)CC(=O)N[C@H]1CC[C@H](N)CC1	255190159	VISDGRZPGAYFOM-MGCOHNPYSA-N	198.310	1.419	0	50	ADAA	
Cn1cnc2c1CC[C@H]1NCCC[C@@H]21	950757341	VKIHBEYKTJGOKH-RKDXNWHRSA-N	191.278	1.202	0	50	ADAA	
CC1(C)CN(C2=NC[C@H]3CCCN23)C1	1776004339	QUJGRWUXWZZDQX-SECBINFHSA-N	193.294	1.162	0	50	ADAA	
CNC(=O)Oc1cccc(C)c1	135179	VOEYXMAFNDNNED-UHFFFAOYSA-N	165.192	1.713	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@@H]1COCO[C@H]21	225827	CZSXBBWOROMVEW-KOLCDFICSA-N	176.215	1.904	0	50	ADAA	
OC1COC(c2ccccc2)OC1	403119	BWKDAAFSXYPQOS-UHFFFAOYSA-N	180.203	1.093	0	50	ADAA	endogenous,in-man
CC(=O)CC(=O)NC1CCCCC1	564149	FLCPERRDPXWFDK-UHFFFAOYSA-N	183.251	1.414	0	50	ADAA	in-vitro
O=C1NC(=O)/C(=C\c2ccco2)S1	1231344	OZIVFRZKBDVKEO-GQCTYLIASA-N	195.199	1.604	0	50	ADAA	
Nc1nccc(-c2ccncc2)n1	1395149	FMCZZTJYJOQZHC-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
Cc1ccc(-n2cccc2C=O)nc1	1527335	DCUWZEJANRCMES-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
O=COCc1ccccc1	1530244	UYWQUFXKFGHYNT-UHFFFAOYSA-N	136.150	1.360	0	50	ADAA	endogenous,world
CCCNCCC	1672989	WEHWNAOGRSTTBQ-UHFFFAOYSA-N	101.193	1.396	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)Cc1ccccc1	1715576	OFVBLKINTLPEGH-SECBINFHSA-N	179.219	1.031	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CC(=O)O)c(C)c1	2387374	LRMMWNSBHJFPEE-SNVBAGLBSA-N	193.246	1.778	0	50	ADAA	
Cc1cc(F)ccc1CC(=O)O	2509983	KOZXQTAPRQFRLT-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CC[C@H](CO)NC(=O)OC(C)(C)C	2541565	LQRGWGOFPUXNOV-SSDOTTSWSA-N	189.255	1.282	0	50	ADAA	in-vitro
COc1ccc(-c2cc(N)on2)cc1	3704520	PHOQFLXRNUDPHQ-UHFFFAOYSA-N	190.202	1.932	0	50	ADAA	in-vitro
CCCCCC[C@@H]1CC(=O)NC(=O)N1	4124589	DLIWSMITPYTIOP-MRVPVSSYSA-N	198.266	1.555	0	50	ADAA	
CC(C)(C)C1=C[C@@H](CO)C[C@H](CO)C1	4955784	LFYJRTPWFKOCTC-UWVGGRQHSA-N	198.306	1.970	0	50	ADAA	
Cc1ccc([C@@H](N)CCO)cc1	12650625	DLRHJVGOQVPPGF-JTQLQIEISA-N	165.236	1.377	0	50	ADAA	in-vitro
CC(C)=CCOCC1CCNCC1	14631384	GFPJHXLDIMLWJU-UHFFFAOYSA-N	183.295	1.969	0	50	ADAA	
Cc1cccc(N)c1F	15442933	WFZUBZAEFXETBF-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
CCn1nc(CN)c2ccccc21	19092701	QLNZFAIMLJLEKL-UHFFFAOYSA-N	175.235	1.515	0	50	ADAA	in-vitro
NCC(F)(F)c1ccccn1	20446555	TYKNQWWXUIYRSZ-UHFFFAOYSA-N	158.151	1.132	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]1c1ccccn1	32006143	ZFZMEVZZAIRAHE-RNFRBKRXSA-N	163.176	1.270	0	50	ADAA	in-vitro
CSc1nccc(C(C)=O)n1	32914858	WXQMROLQWGTVBM-UHFFFAOYSA-N	168.221	1.401	0	50	ADAA	in-vitro
N[C@@H]1C[C@@H]1c1cccc(F)c1	34075536	OXGGARNLAOPVNV-RKDXNWHRSA-N	151.184	1.640	0	50	ADAA	in-vitro
O[C@H](c1ccccn1)C(F)(F)F	34140443	BWVJLWLTQVSWDW-ZCFIWIBFSA-N	177.125	1.677	0	50	ADAA	in-vitro
CCOc1cnccc1C(=O)O	40447901	QCLRSXUNLYWRRG-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	
Cc1cc(Cl)c(C(=O)O)cn1	40448460	NPFSHIQNHIGKKL-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
O=C(O)/C=C/[C@H]1CCC=CO1	44201212	ORHVMQYLGLOLHN-SMMXGFFBSA-N	154.165	1.320	0	50	ADAA	
COc1nc(C(=O)O)ccc1Cl	71256517	UPTNUQSNINVJKT-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
Oc1cnc(F)cc1F	79066820	AWZXKMWNYBJVLA-UHFFFAOYSA-N	131.081	1.065	0	50	ADAA	in-vitro
CC1(N)CC(F)(F)C1	95743179	WUZMZQGHLORJBL-UHFFFAOYSA-N	121.130	1.133	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1[C@H]2CCNC[C@H]21	107881858	NDMYUCOTFFEXFA-KVQBGUIXSA-N	165.158	1.404	0	50	ADAA	
CC1(C)CNC(=O)c2ccc(N)cc21	255187452	DQIZAZQTBGLWFG-UHFFFAOYSA-N	190.246	1.290	0	50	ADAA	
NCC[C@H]1CC1(Cl)Cl	306249477	DQYYLSNTRCSJPX-BYPYZUCNSA-N	154.040	1.529	0	50	ADAA	
CC(C)Cc1cnc(O)cn1	306371758	MMLQWZXAOVPDQH-UHFFFAOYSA-N	152.197	1.381	0	50	ADAA	
O=C(O)Cc1cccc(C2CCC2)n1	409419102	UMGMILNHNMOUOR-UHFFFAOYSA-N	191.230	1.976	0	50	ADAA	
C[C@H](N)c1nc2ccccc2[nH]1	65084	NXSULSSADMIWQD-LURJTMIESA-N	161.208	1.583	0	50	ADAA	in-vitro
Sc1nnc(-c2ccco2)o1	159633	UUBKWODOINKONV-UHFFFAOYSA-N	168.177	1.618	0	50	ADAA	in-vitro
CCC[C@](O)(C(N)=O)c1ccccc1	211005	MTTTVCAELXLXCX-LLVKDONJSA-N	193.246	1.160	0	50	ADAA	
O=C(O)C[C@@H]1OC(=O)c2ccccc21	309656	FJWKEFBYCZSVNZ-QMMMGPOBSA-N	192.170	1.373	0	50	ADAA	in-vitro
Cc1c(N)cccc1C(=O)O	389566	BYHMLZGICSEKIY-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro
CCN(C(N)=O)c1ccccc1C	399329	DVVVPMHPSRJZQX-UHFFFAOYSA-N	178.235	1.900	0	50	ADAA	
O=C1NCCN1c1ccc(Cl)cc1	2019348	IZAHIGCYGOLFQV-UHFFFAOYSA-N	196.637	1.870	0	50	ADAA	in-vitro
c1ccc(-c2nc[nH]n2)cc1	2027091	NYMLZIFRPNYAHS-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	
CCC[C@H]1CCCCN1	2031579	NDNUANOUGZGEPO-QMMMGPOBSA-N	127.231	1.929	0	50	ADAA	endogenous,in-man
CC(=O)OC[C@@H](C)CCC(=O)O	2036492	OCLVCORVKBNFRN-LURJTMIESA-N	174.196	1.050	0	50	ADAA	in-vitro
CC(C)CNCC(C)C	2041067	NJBCRXCAPCODGX-UHFFFAOYSA-N	129.247	1.888	0	50	ADAA	in-vitro
CCOc1ccc(OCC)c(CO)c1	2581136	DUQDSCGMPBHENF-UHFFFAOYSA-N	196.246	1.976	0	50	ADAA	
Cc1ccc(OC[C@H](O)CN)c(C)c1	2685827	MUMARLPGCDVFQA-SNVBAGLBSA-N	195.262	1.002	0	50	ADAA	in-vitro
Cc1ccccc1N1C(=O)CCC1=O	4831049	DCDBACYZWPRROH-UHFFFAOYSA-N	189.214	1.648	0	50	ADAA	
CCC(C)(OC)OC	5818974	OXQHJIGWZNIQDS-UHFFFAOYSA-N	118.176	1.405	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c(C(C)C)n1	8816069	AJPIUNPJBFBUKK-UHFFFAOYSA-N	152.197	1.202	0	50	ADAA	in-vitro
O=C(Cn1cccc1)N1CCCC1	12341701	LSAMMLDQBFQGQY-UHFFFAOYSA-N	178.235	1.111	0	50	ADAA	
NCC1CCN(Cc2ccco2)CC1	12370837	GKCIOGOJFDDOJI-UHFFFAOYSA-N	194.278	1.450	0	50	ADAA	
COc1ccnc(Cl)c1OC	12958677	USSXRSGDCHLUDK-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	in-vitro
CC1(C)COC(c2ccccn2)=N1	15780126	ZANPCQHDEUORJP-UHFFFAOYSA-N	176.219	1.637	0	50	ADAA	
NCC1(COc2ccccc2)CC1	19091856	PQUPHTVFWGNPPG-UHFFFAOYSA-N	177.247	1.804	0	50	ADAA	in-vitro
c1cnc(NN2CCCCC2)nc1	22034750	DHCYGFQRSLATNK-UHFFFAOYSA-N	178.239	1.289	0	50	ADAA	
C1=Cc2ncccc2OC1	24190825	FEAVXMPFTQROEI-UHFFFAOYSA-N	133.150	1.487	0	50	ADAA	
C[C@@]12CCCC(=O)[C@@H]1C2	32214778	UEILJFFGJJRFFG-XPUUQOCRSA-N	124.183	1.766	0	50	ADAA	
Cc1ccnc(Cl)c1C(=O)O	34569544	RIDHOEHCFUPOCN-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
CNc1ccc(C(=O)OC)cc1N	34594182	UOQRESVEXATCGD-UHFFFAOYSA-N	180.207	1.097	0	50	ADAA	in-vitro
C[C@@H](N)CCNC(=O)OC(C)(C)C	39952152	MSCLVLGMLLYXFV-SSDOTTSWSA-N	188.271	1.248	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@H]1C1CC1	51690972	MZCSKKFXNXGUGR-NTSWFWBYSA-N	126.155	1.117	0	50	ADAA	in-vitro
Fc1cc2cn[nH]c2cc1F	66354449	JNGSIOXFVHBGMU-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
CNc1ncnc(Cl)c1C	82565539	RZBFGFBOMOCWDE-UHFFFAOYSA-N	157.604	1.480	0	50	ADAA	
C[C]1[CH][CH][CH][C]1C	104305822	WFHAWIUMRXKZQM-UHFFFAOYSA-N	93.149	1.802	0	50	ADAA	
COc1cccc2c1CCC[C@H](N)C2	167870694	UZNFOJXEZUUEGH-JTQLQIEISA-N	191.274	1.901	0	50	ADAA	
CC(F)(F)C1(N)CC1	213538951	UFRDYWNFIRWWFF-UHFFFAOYSA-N	121.130	1.133	0	50	ADAA	
Cc1cc(N(C)C)no1	238308992	KRUDDTPYFKELQW-UHFFFAOYSA-N	126.159	1.049	0	50	ADAA	
Nc1ncc(F)cc1C(F)(F)F	238692169	PGIKTTZFNVKHBZ-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
C1C[C@H]2C3C4[C@H]5[C@H]4[C@@H]2[C@@H]5[C@@H]13	253588723	PPMYXKZFSJQBQG-OQVNMOIFSA-N	132.206	1.764	0	50	ADAA	
NC1(C(F)(F)F)CCC(=O)CC1	306169348	DCCOFZQMYBWUKJ-UHFFFAOYSA-N	181.157	1.389	0	50	ADAA	
C=CC(=O)N1CCS[C@@H]2CC[C@@H]21	888098047	AETHPLPTYBAHMZ-JGVFFNPUSA-N	183.276	1.279	0	50	ADAA	
CNC(=O)c1ccc2c(c1)COCC2	1875278305	OXMWCLFTIDTKLB-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	
COc1ccc(CC(N)=S)cc1	144846	MODILKKAFDHZPH-UHFFFAOYSA-N	181.260	1.524	0	50	ADAA	in-vitro
O=C(O)Cc1c(F)cccc1F	156027	FUGDCKXBUZFEON-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	in-vitro
c1cncc(CNCc2cccnc2)c1	333231	FEBQXMFOLRVSGC-UHFFFAOYSA-N	199.257	1.766	0	50	ADAA	in-vitro
CCn1nc(C)c(C(=O)O)c1C	874629	UFMMFQJSODNLIG-UHFFFAOYSA-N	168.196	1.218	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1O[C@@]1(C)CC	1718704	JOZYMCPJDYLLDD-SVRRBLITSA-N	158.197	1.117	0	50	ADAA	
CC(C)(C)CC(=O)C(=O)O	2379678	QDGMKZBNMLHUFX-UHFFFAOYSA-N	144.170	1.076	0	50	ADAA	in-vitro
Cc1ccc(NCCO)cc1O	2383157	YGRFRBUGAPOJDU-UHFFFAOYSA-N	167.208	1.105	0	50	ADAA	in-vitro
COCCNCc1ccc(F)cc1	2555532	GKBVCPIQDDDVEV-UHFFFAOYSA-N	183.226	1.562	0	50	ADAA	
Nc1ccn(Cc2cccc(F)c2)n1	2578490	XOPASDJNVTZHCV-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
CC[C@@](O)(C(=O)O)c1ccccc1	4321916	QYCBZFRDGXIZIP-JTQLQIEISA-N	180.203	1.369	0	50	ADAA	
NC1CCN(c2ccncc2)CC1	12953688	BTDZSVPICJLNIN-UHFFFAOYSA-N	177.251	1.009	0	50	ADAA	in-vitro
COc1ccc(F)c(N)c1	21304447	RUTKJXMYXZFXPQ-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	in-vitro
CCOc1ncccc1O	35874356	XTGGQAFOLDDVQD-UHFFFAOYSA-N	139.154	1.186	0	50	ADAA	in-vitro
CC1(C)CC(CN)C1	38540899	OHSARIBAZSSJMI-UHFFFAOYSA-N	113.204	1.381	0	50	ADAA	in-vitro
[O-][n+]1cccc2c1-c1ccccc1C2	39242140	QIBXUXWBJYOKDF-UHFFFAOYSA-N	183.210	1.891	0	50	ADAA	
Nc1n[nH]c2c(Cl)cccc12	40564633	HNISSRAYDSNHNN-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	
Fc1cc(Cl)nnc1Cl	91301257	WRZCRLSBKBKWAP-UHFFFAOYSA-N	166.970	1.923	0	50	ADAA	in-vitro
CC1(CN)CC(F)(F)C1	95743360	XYASTYBRCNJHIM-UHFFFAOYSA-N	135.157	1.381	0	50	ADAA	in-vitro
Cc1c(F)ccc(F)c1C(=O)O	96024811	MLYPWPUVZHMPGJ-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	
ON1C2CCCC1CCC2	200792332	WUXMSJQQHBZNIK-UHFFFAOYSA-N	141.214	1.783	0	50	ADAA	in-vitro
CCCCc1nnsc1C(=O)O	227552667	UWQVMBOPAYDWCX-UHFFFAOYSA-N	186.236	1.579	0	50	ADAA	
O=C(O)C1=Cc2ccccc2[C@@H]1O	238707632	PNHVOGBNJHACNI-VIFPVBQESA-N	176.171	1.202	0	50	ADAA	
CO[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247964838	RZERIWZAQKEWNM-SKMMDHMHSA-N	164.248	1.923	0	50	ADAA	
Oc1cc(Cc2cccs2)[nH]n1	258839858	WTNCSYYFVKOBDK-UHFFFAOYSA-N	180.232	1.768	0	50	ADAA	
CN(C)CC12CCC(N)(CC1)CC2	306938701	NJIYFPSZVBKVBL-UHFFFAOYSA-N	182.311	1.600	0	50	ADAA	
CCC[C@@H](C)n1ncc(N)n1	685951241	QMTWMOKDPQLKCF-ZCFIWIBFSA-N	154.217	1.221	0	50	ADAA	
C=CC(=O)N[C@@H]1CN(C(C)C)C[C@@H]1C	1875366450	KVVVAUHFDYLMSZ-VHSXEESVSA-N	196.294	1.017	0	50	ADAA	
CCCc1ccc(O)c(N)c1	123158	VXTJVMWIVSZHNI-UHFFFAOYSA-N	151.209	1.927	0	50	ADAA	
CC(=O)Nc1ccc(C(C)=O)c(O)c1	157819	ZSSHNMZQDWSUJJ-UHFFFAOYSA-N	193.202	1.553	0	50	ADAA	in-vitro
Cc1cc(=O)c2ccc(O)cc2o1	161021	QIPBSGDZHKDNNJ-UHFFFAOYSA-N	176.171	1.807	0	50	ADAA	in-vitro
Cc1ccc(Cn2nccc2N)o1	819622	RZODKTCDAKNWFY-UHFFFAOYSA-N	177.207	1.415	0	50	ADAA	in-vitro
c1ccc(CC2CCNCC2)nc1	2513146	AXARRSLNCQTCDG-UHFFFAOYSA-N	176.263	1.624	0	50	ADAA	
Oc1cccc2cc[nH]c12	2517182	ORVPXPKEZLTMNW-UHFFFAOYSA-N	133.150	1.874	0	50	ADAA	in-vitro
Nc1cc(Cl)c(F)cc1C(=O)O	2548692	NGCSJYVKMMNJIJ-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	in-vitro
CSC[C@@H]1CCCN1	2582567	UAFBQROGXTXREC-LURJTMIESA-N	131.244	1.101	0	50	ADAA	in-vitro
OCc1csc(Br)n1	4198769	FRPHIGOLOLSXAI-UHFFFAOYSA-N	194.053	1.398	0	50	ADAA	in-vitro
COc1ccc(Br)nc1	4208945	WULVUFYZVYHTFX-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	
CCOC(=O)[C@@H]1C(C)=CC(=O)O[C@@H]1C	4612827	BTBXQESVZJMYGU-VXNVDRBHSA-N	198.218	1.057	0	50	ADAA	
CCOCc1ccc(O)cc1	5859351	UWQZVUQKBWZNLN-UHFFFAOYSA-N	152.193	1.929	0	50	ADAA	endogenous,in-man
Cn1ccc(-c2cccc(C=O)c2)n1	12370656	SSAPUQDWKCUIAR-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
CN[C@@H]1CCc2ccccc21	12505624	AIXUYZODYPPNAV-SNVBAGLBSA-N	147.221	1.893	0	50	ADAA	in-vitro
NNCc1ccc(Cl)cc1	19169163	OEMUGKBHGOCMKZ-UHFFFAOYSA-N	156.616	1.303	0	50	ADAA	in-vitro
Nc1cc(Cl)nc(Cl)c1	19735432	WAEZOSSWRXDWAX-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
C[C@H](NCC(=O)O)c1ccccc1	20376240	RFEBVEWGRABHPU-QMMMGPOBSA-N	179.219	1.422	0	50	ADAA	in-vitro
CCCn1nc(C(=O)OCC)cc1C	26545567	ZDUIBNWIABOEKN-UHFFFAOYSA-N	196.250	1.778	0	50	ADAA	
CCOC(=O)[C@@H]1CC(C)(C)CCC1=O	45028028	YFWUTWTUCSYNIQ-MRVPVSSYSA-N	198.262	1.945	0	50	ADAA	in-vitro
FC(F)[C@@H]1CCCNC1	71257519	SAEGBAIURUCXRY-RXMQYKEDSA-N	135.157	1.251	0	50	ADAA	
COc1ccc2c(O)cc(=O)[nH]c2c1	100004906	RUWKOLGTLOFEMK-UHFFFAOYSA-N	191.186	1.242	0	50	ADAA	in-vitro
C[C@@]1(CO)C[C@H]2C=C[C@H]1C2	100099753	WNHHRXSVKWWRJY-CIUDSAMLSA-N	138.210	1.581	0	50	ADAA	
CNc1c(N)cccc1C(=O)OC	117987607	DYEWVWBFGKVSRC-UHFFFAOYSA-N	180.207	1.097	0	50	ADAA	in-vitro
CC[C@@H]1CC[C@@H](N)C[C@@H]1C(=O)OC	144973416	XZDABKUEPPUANI-HLTSFMKQSA-N	185.267	1.313	0	50	ADAA	
O=C(O)c1ccnc(OC2CCC2)n1	231956549	SDLCDXOBNVRQFL-UHFFFAOYSA-N	194.190	1.106	0	50	ADAA	
C[C@]1(CO)CNc2ccccc2O1	536958262	XWWGNSDZLQIBQZ-SNVBAGLBSA-N	179.219	1.242	0	50	ADAA	in-vitro
NCC12CC(C(F)F)(C1)C2	1875309457	UZTMJHKLLGDMIL-UHFFFAOYSA-N	147.168	1.381	0	50	ADAA	
CCOc1ccccc1CN	406947	LAUPTNYHVCVPFH-UHFFFAOYSA-N	151.209	1.544	0	50	ADAA	in-vitro
CCNP(=O)(OCC)OCC	1662378	GLBKTDWFAKSVGS-UHFFFAOYSA-N	181.172	1.777	0	50	ADAA	
Cc1cc(N)ccc1N1CCCC1=O	1694486	QILAIGZHEOJTNQ-UHFFFAOYSA-N	190.246	1.704	0	50	ADAA	in-vitro
Cc1cccc(C(=O)O)c1C(=O)O	2008236	IBFJDBNISOJRCW-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	in-vitro
O=Cc1c(O)cccc1Cl	2023830	MVTWVXYIKIVAOJ-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
CO[C@@H]1C=CCC1	2143305	PUNAFIBTAHETMN-ZCFIWIBFSA-N	98.145	1.351	0	50	ADAA	
O=C(NC1CCNCC1)C1CCCC1	4502813	WCCWHEDYTQBSPQ-UHFFFAOYSA-N	196.294	1.045	0	50	ADAA	in-vitro
C[C@H]1CC(C(=O)O)=C(C(=O)O)[C@H](C)C1	4582523	BXEHASASRLOLKY-PHDIDXHHSA-N	198.218	1.518	0	50	ADAA	
Cc1nn(CCO)c(C)c1Cl	12357743	ZPGSKABZTAMJDN-UHFFFAOYSA-N	174.631	1.146	0	50	ADAA	
COC(=O)C1CCSCC1	12370685	OCBOIQWPCVXVKT-UHFFFAOYSA-N	160.238	1.303	0	50	ADAA	in-vitro
NC(=S)Nc1ccc2c(c1)OCO2	13598704	FEDOVBDZDYIYDD-UHFFFAOYSA-N	196.231	1.071	0	50	ADAA	in-vitro
Fc1cccc2c1CNC2	20446513	UDBMWFNXDSVYBR-UHFFFAOYSA-N	137.157	1.429	0	50	ADAA	in-vitro
Cc1ccc(CNC2CC2)o1	22563468	URQGMRGIKXSJGG-UHFFFAOYSA-N	151.209	1.840	0	50	ADAA	
C1C[C@@H]2CN[C@H](C1)C2	32215039	VJPPDEZWWKCSIV-NKWVEPMBSA-N	111.188	1.148	0	50	ADAA	
CC(C)(N)CN1CCCCCC1	32445535	IPTQCHXUONPDGI-UHFFFAOYSA-N	170.300	1.600	0	50	ADAA	in-vitro
CCc1nccn1[C@@H](C)CC(=O)O	32917827	AQIAIZXWTVWAMO-ZETCQYMHSA-N	182.223	1.481	0	50	ADAA	
Nc1cc(N)c(Cl)cc1F	34475038	GNEOZDVWXHHKPN-UHFFFAOYSA-N	160.579	1.644	0	50	ADAA	
COC(=O)/C=C/Cc1ccccc1	34589273	RQGQILSLSHKEMT-WEVVVXLNSA-N	176.215	1.958	0	50	ADAA	
c1cncc(-c2csnn2)c1	39332860	IVVHPXARMPURMK-UHFFFAOYSA-N	163.205	1.600	0	50	ADAA	in-vitro
C[C@H]1CC(=O)CN1C(=O)OC(C)(C)C	91301464	ABBMDHUKQONVIE-ZETCQYMHSA-N	199.250	1.585	0	50	ADAA	in-vitro
Cc1cnn(C2CCC(=O)CC2)c1	114273848	YECXIAXNZCMOND-UHFFFAOYSA-N	178.235	1.876	0	50	ADAA	
CC(C)(C)C(=O)OC1CC(=O)C1	117136109	QPYSQIQZVJMPGH-UHFFFAOYSA-N	170.208	1.307	0	50	ADAA	in-vitro
Cn1ccc2ccc(F)cc2c1=O	139348301	CSNZUENPRZJVRM-UHFFFAOYSA-N	177.178	1.678	0	50	ADAA	
N[C@H]1C[C@H]2CCC[C@@](O)(C1)C2	217619458	XLDHKXYUHLQDDJ-VGMNWLOBSA-N	155.241	1.029	0	50	ADAA	
CCOC(=O)c1[nH]nc(N)c1C1CC1	238297087	RODZQPHFRPILPS-UHFFFAOYSA-N	195.222	1.046	0	50	ADAA	
OC[C@H]1C[C@@H]2[C@@H]3C[C@H](C[C@H]3O)[C@H]2C1	247957674	OLTXWMMREJPHOR-UPMLMMEUSA-N	182.263	1.022	0	50	ADAA	
C=CC(=O)N1CCC2(CCCC2)C1	306175322	VIGDVJCMSVIWPT-UHFFFAOYSA-N	179.263	1.965	0	50	ADAA	
O=C(c1n[nH]cc1C1CC1)N1CCC1	2325766205	BORVYFHMRQOZTQ-UHFFFAOYSA-N	191.234	1.133	0	50	ADAA	
Brc1ccc2nonc2c1	158675	ZWDFFESFCIACQC-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	in-vitro
C[n+]1cccc2cc(O)ccc21	261990	QZNZRLKIBMZEIK-UHFFFAOYSA-O	160.196	1.370	0	50	ADAA	
COc1ccc(OC)c(C(=O)O)c1	409169	NYJBTJMNTNCTCP-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	in-vitro
COc1ccc(CC(=N)N)cc1OC	1439094	RVUXCWDICCCZHU-UHFFFAOYSA-N	194.234	1.182	0	50	ADAA	in-vitro
Cc1ncc(C(=O)O)s1	1688638	QCXCIYPOMMIBHO-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
CC1(C)CCC(N)CC1	1870724	CAUXQOLTFGCRKD-UHFFFAOYSA-N	127.231	1.914	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(F)c(F)c1	2540274	WXOJCEHMQHERFQ-UHFFFAOYSA-N	186.157	1.680	0	50	ADAA	in-vitro
O[C@@H]1Cc2ccccc21	3107553	SKLKSDFOCXHYOO-MRVPVSSYSA-N	120.151	1.276	0	50	ADAA	in-vitro
COC(=O)Nc1cccc(C(=O)O)c1	3195954	RSYCKKXDNGADCU-UHFFFAOYSA-N	195.174	1.563	0	50	ADAA	
CCCS(=O)(=O)c1ccccc1	5836807	OKHILJWKJWMSEP-UHFFFAOYSA-N	184.260	1.870	0	50	ADAA	
C[C@H](O)c1cccc(O)c1	8101016	COJRWHSKVYUZHQ-LURJTMIESA-N	138.166	1.446	0	50	ADAA	in-vitro
CCCCc1ncc(CO)[nH]1	12956117	UZKBZGAMRJRWLR-UHFFFAOYSA-N	154.213	1.245	0	50	ADAA	in-vitro
Cc1cccc2nc(C(=O)O)c(F)n12	19092087	GSSTWOCERRXBNX-UHFFFAOYSA-N	194.165	1.480	0	50	ADAA	in-vitro
Fc1cccc(CN2CCNCC2)c1	19293872	ITHBJSRWFNLKIH-UHFFFAOYSA-N	194.253	1.231	0	50	ADAA	in-vitro
CCOC(=O)c1nc(C)co1	38540671	BURJGDDAPYCFGM-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
COc1ccc(F)c(S)c1N	40450026	DADATWGUAPZGFD-UHFFFAOYSA-N	173.212	1.705	0	50	ADAA	
CC1(C)NC(=O)[C@]2(C)C[C@]12C	45070274	KLLCTGRQBPVHLQ-DTWKUNHWSA-N	153.225	1.311	0	50	ADAA	
COc1cc(Cl)nc(C)n1	52834828	GHMCOGKFWUYJTF-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	in-vitro
CN1CCC[C@@H]1c1nccnc1Cl	72343820	WXAVKCTVNBNXFM-SSDOTTSWSA-N	197.669	1.897	0	50	ADAA	
CC(=O)Nc1cc2cc[nH]c2cn1	89213133	MBKMHSQQCZNILL-UHFFFAOYSA-N	175.191	1.521	0	50	ADAA	in-vitro
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@](C(=O)O)(C3)C2	100220013	VFNJWHFPIRNNRQ-JBJIOVEBSA-N	194.230	1.466	0	50	ADAA	
O[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	104311686	HRWRJUVJOLBMST-SRQGCSHVSA-N	150.221	1.579	0	50	ADAA	
C1=C(c2ccccn2)CNCC1	113247092	ORBZHPMIKIFVPF-UHFFFAOYSA-N	160.220	1.458	0	50	ADAA	
CC(C)C(=O)N[C@H]1CC[C@@H](N)CC1	114120115	ZGKOBTGTGOSXPP-KYZUINATSA-N	184.283	1.029	0	50	ADAA	
Cc1nc(N)c2cccc(C)c2n1	235971671	VMYCUDOESGZRKJ-UHFFFAOYSA-N	173.219	1.829	0	50	ADAA	
O=C1O[C@@H]2C=C[C@H]3C=C[C@@H]1[C@H]2C=C3	253615172	LXEOUCTZEILBMZ-ZYUZMQFOSA-N	174.199	1.456	0	50	ADAA	
N[C@H]1CC[C@H](Oc2cnccn2)CC1	299892284	RMVXHXGOICIBCO-KYZUINATSA-N	193.250	1.125	0	50	ADAA	
Nc1nc(C2(Cl)CC2)cs1	575501873	RBRNUYKISBKNAS-UHFFFAOYSA-N	174.656	1.953	0	50	ADAA	
CO[C@H](CN)C1CC(F)(F)C1	1536220038	ARERVKRLLCVYQP-ZCFIWIBFSA-N	165.183	1.005	0	50	ADAA	
N[C@@H](CO)Cc1ccc(Cl)cc1	119808	RPHQMRWKOPBZQY-SECBINFHSA-N	185.654	1.202	0	50	ADAA	in-vitro
Cc1cc(Cl)n(C)n1	159481	DDUSLFAWARYAPR-UHFFFAOYSA-N	130.578	1.382	0	50	ADAA	in-vitro
COc1ccncc1	330918	XQABVLBGNWBWIV-UHFFFAOYSA-N	109.128	1.090	0	50	ADAA	
Cc1ccc(C)c(C(=O)O)c1N	391019	PFKMPZBEUUAELA-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	in-vitro
COc1ccc(CO)c(OC)c1C	409345	OYDNASJHGPHKDB-UHFFFAOYSA-N	182.219	1.505	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)ncn2C	577470	HBYFGEOBNHODCG-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
C/C=C/C=C/C(=O)O	1558385	WSWCOQWTEOXDQX-MQQKCMAXSA-N	112.128	1.203	0	50	ADAA	endogenous,in-man
Cc1ccco1	1666987	VQKFNUFAXTZWDK-UHFFFAOYSA-N	82.102	1.588	0	50	ADAA	endogenous,in-man
CCCCC(=O)OC	2034321	HNBDRPTVWVGKBR-UHFFFAOYSA-N	116.160	1.350	0	50	ADAA	endogenous,in-man
C[C@@H](NCCC(=O)O)c1ccccc1	3683269	QYOGWZCNJDREPR-SECBINFHSA-N	193.246	1.812	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](O)[C@@H]1C	4528546	KMVFQKNNDPKWOX-BWZBUEFSSA-N	128.215	1.803	0	50	ADAA	in-vitro
CCCOc1ccc(C(=O)O)cc1N	5139191	UZOZIVWRRZWJMT-UHFFFAOYSA-N	195.218	1.756	0	50	ADAA	in-vitro
CCOc1ccccc1NC(N)=O	5863695	XSEYRQNLQSOUKK-UHFFFAOYSA-N	180.207	1.576	0	50	ADAA	in-vitro
OCCCN1CCCCCC1	12343549	KXFQCMKAQXWNSL-UHFFFAOYSA-N	157.257	1.245	0	50	ADAA	in-vitro
Cc1cc(O)c(C=O)c(O)c1Cl	13385917	IOTAGSGSURFFDS-UHFFFAOYSA-N	186.594	1.872	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cnc1Cl	14400940	VYUNQTNDEVFXPO-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCCCCOC1	34494051	OOJNININKVMPIE-SECBINFHSA-N	172.224	1.509	0	50	ADAA	
CCOC1=NC2CCC1CC2	39269410	GSEXWJKMMSVQJP-UHFFFAOYSA-N	153.225	1.994	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCC[C@H](C1)C2=O	140502080	CVPZZAZDFKAPMM-JIGDXULJSA-N	182.219	1.466	0	50	ADAA	
O=C(O)Cc1ncccc1C(F)F	213272990	WCLSMEYRMWEWFN-UHFFFAOYSA-N	187.145	1.646	0	50	ADAA	
CC[C@@H](C)[C@@H](CO)OC	238852415	FWBDMHGUNVQYON-RNFRBKRXSA-N	132.203	1.040	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@H]1C	701035990	WCDISIAOEUSLAW-ODXREFDESA-N	183.251	1.101	0	50	ADAA	
FC1CC2(CCNC2)C1	710673159	BYEXVYOZOIUFAW-UHFFFAOYSA-N	129.178	1.098	0	50	ADAA	
C[C@@H](F)CCNCc1cccnn1	1875272601	RFMWXSFSGRPRSI-MRVPVSSYSA-N	183.230	1.314	0	50	ADAA	
CCCC(=O)N1CCSCC1	281151	QFUYORFZQGDIGS-UHFFFAOYSA-N	173.281	1.362	0	50	ADAA	
CNc1ccc(C(=O)OC)cc1	402229	LLAMGYUWYUMHCH-UHFFFAOYSA-N	165.192	1.515	0	50	ADAA	
C/C=C/[C@@H](O)CCC	2164152	DODCYMXUZOEOQF-OHCKJTPYSA-N	114.188	1.724	0	50	ADAA	
NC(=O)c1cccc(F)c1Cl	2513561	DNVHMQCMCUGHMJ-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	
Nc1cc(Cl)ccc1-n1cncn1	2538773	HJSKDFBSZMCRAJ-UHFFFAOYSA-N	194.625	1.503	0	50	ADAA	in-vitro
OC1(c2ccccc2F)CCNCC1	2545020	CZSXGDMJPLTNTC-UHFFFAOYSA-N	195.237	1.397	0	50	ADAA	
CCCCC(OC)(OC)OC	2567998	XUXVVQKJULMMKX-UHFFFAOYSA-N	162.229	1.770	0	50	ADAA	in-vitro
O=C1C[C@@H]2C=CC[C@@H]12	5046473	LNLLHUHPGPKRBM-NTSWFWBYSA-N	108.140	1.152	0	50	ADAA	in-vitro
NCCOc1ccc(F)c(Cl)c1	12138199	URFXEBKDXWTUOS-UHFFFAOYSA-N	189.617	1.817	0	50	ADAA	in-vitro
C1=CC[C@H]2CNC[C@H]2C1	16051356	HWZHYUCYEYJQTE-OCAPTIKFSA-N	123.199	1.172	0	50	ADAA	in-vitro
COc1ccc(C(=O)CC(C)=O)cc1	16138751	PVCFQGTUBKQIMH-UHFFFAOYSA-N	192.214	1.857	0	50	ADAA	in-vitro
Cc1cccnc1C[C@@H](C)N	19089264	NTUIIOHWZULYBI-MRVPVSSYSA-N	150.225	1.280	0	50	ADAA	in-vitro
CC(C)[C@H]1C[C@H](C(=O)O)CCO1	19093599	OANZNLSVCHRGLN-HTQZYQBOSA-N	172.224	1.522	0	50	ADAA	
O=C(O)CCOCc1ccccc1	19802854	OZGUGVRKYBSDBN-UHFFFAOYSA-N	180.203	1.678	0	50	ADAA	in-vitro
O=C(c1cccc(O)c1)N1CCCC1	19836900	CPEDRCTWMPTANX-UHFFFAOYSA-N	191.230	1.628	0	50	ADAA	
CNCc1cc(C)cc(C)n1	20418234	MQGQSYIDZBFYSU-UHFFFAOYSA-N	150.225	1.418	0	50	ADAA	
Cc1cnccc1CCC(=O)O	20439224	LGLBNLVESBMHSH-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
CCOC(=O)[C@@]1(F)CCCCC1=O	34562478	WBRNDLRGLOAFCQ-SECBINFHSA-N	188.198	1.401	0	50	ADAA	
C[C@@H](N)C1CCCC1	34596145	NLHIUUMEKSNMLS-ZCFIWIBFSA-N	113.204	1.524	0	50	ADAA	in-vitro
Nc1ncc2cc(Cl)ccc2n1	35270051	RHALXGOIIIEADC-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
CCCNC(=O)Cc1cccc(O)c1	39185488	IFXPBIRDMMURAU-UHFFFAOYSA-N	193.246	1.461	0	50	ADAA	
Cc1ccc[n+]([O-])c1Br	39628876	RAQYFPHUNLDWFT-UHFFFAOYSA-N	188.024	1.391	0	50	ADAA	in-vitro
CC[C@H](N)c1cccc(C)n1	42383798	CDTQUDZMUDLYQM-QMMMGPOBSA-N	150.225	1.800	0	50	ADAA	in-vitro
O[C@@H]1C=C[C@H]2C[C@@H]2CCC1	43761986	CJQSZWUWXGXLIW-CIUDSAMLSA-N	138.210	1.724	0	50	ADAA	
O=C1C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@@H]32	45070815	SKHIOVIFOWQDMT-JIOCBJNQSA-N	146.189	1.564	0	50	ADAA	
COC(=O)c1nc(N)ccc1Cl	65337555	XUHPYPHVEHKNBT-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
COC(=O)c1cc(F)c(O)c(F)c1	72188028	GNFQIZAZPRYIFJ-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](CO)C1	84348337	PNZNVGRTAKUKGI-NKWVEPMBSA-N	114.188	1.415	0	50	ADAA	
Clc1nccc2c1OCCN2	91692853	RDQGIMGORJDQCL-UHFFFAOYSA-N	170.599	1.539	0	50	ADAA	
Cc1ccc(Cl)c(NN)c1	104566937	VTEGIWUFQHIREK-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	
Nc1ccc2oc(=O)cc(O)c2c1	144508173	DCCSZWSQRFLEIA-UHFFFAOYSA-N	177.159	1.081	0	50	ADAA	
Cc1ccc(O)c(N)c1Cl	149850970	BJSQVCSMCYJWMO-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	
Cc1cc2[nH]ncc2cc1C=O	238493778	NKCNHLIMIJOJOM-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	
O=C(O)Cc1noc2cc(O)ccc12	238620560	HTSUQRPUOQFRMZ-UHFFFAOYSA-N	193.158	1.161	0	50	ADAA	
NC[C@@H]1C[C@@H]2CCC[C@@H]21	251020625	FCDPFIQXLPMEKC-FXQIFTODSA-N	125.215	1.381	0	50	ADAA	
CS/C(O)=[SH]\C	252671658	NWTMDOPVZKVGQT-UHFFFAOYSA-N	124.230	1.090	0	50	ADAA	
COC(=O)c1cnn(C(F)F)c1	601716394	CMBTVQJANDHJDC-UHFFFAOYSA-N	176.122	1.065	0	50	ADAA	
CC(C)N(C)c1cc(N)c(N)cn1	669383139	ZIGCALKFDHBQBZ-UHFFFAOYSA-N	180.255	1.091	0	50	ADAA	
Cn1cnc2c1CC[C@@H]1NCCC[C@H]21	950757340	VKIHBEYKTJGOKH-IUCAKERBSA-N	191.278	1.202	0	50	ADAA	
O=C(O)[C@@]12CCC[C@@H](CO1)C2	1536219964	YWDYMMWINUSJQB-SVRRBLITSA-N	156.181	1.030	0	50	ADAA	
NC[C@]1(CF)CC12CCOCC2	1772716163	UJMMNSOTBDZRBO-SECBINFHSA-N	173.231	1.102	0	50	ADAA	
Oc1ccccc1C1=CCCNC1	1772770424	UIJMGESNRIYCOK-UHFFFAOYSA-N	175.231	1.769	0	50	ADAA	
Oc1cccnc1-c1ncccc1O	39995	RJNRKZBHLCOHNM-UHFFFAOYSA-N	188.186	1.555	0	50	ADAA	in-vitro
O=C(O)c1ccc2snnc2c1	158667	OUIALVLMUYKKKS-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
COc1cccc(S)c1	388351	QMVAZEHZOPDGHA-UHFFFAOYSA-N	140.207	1.984	0	50	ADAA	in-vitro
OCC1(N2CCCC2)CCCCC1	407579	CVCJKFLCUXJXPI-UHFFFAOYSA-N	183.295	1.777	0	50	ADAA	
COc1ccc2ncc(O)cc2c1	1233339	QBNRARYFMZWRGG-UHFFFAOYSA-N	175.187	1.949	0	50	ADAA	
COC(=O)c1ccnc(F)c1	1595328	MTZKFHSYUSUUIU-UHFFFAOYSA-N	155.128	1.007	0	50	ADAA	in-vitro
CC(C)[C@H]1CO[C@]2(C)C=CC(=O)N12	4262445	JOXQDNAGAGXGOK-PSASIEDQSA-N	181.235	1.156	0	50	ADAA	
COC(=O)C[C@@H](N)CC1CCCCC1	4312851	UTJSFLKEKYPADT-JTQLQIEISA-N	199.294	1.847	0	50	ADAA	
OCCNc1ccccc1	4806325	MWGATWIBSKHFMR-UHFFFAOYSA-N	137.182	1.091	0	50	ADAA	
O=C(O)CCCN1CCCCCC1	6677886	GFGARPFCEPBBDN-UHFFFAOYSA-N	185.267	1.727	0	50	ADAA	in-vitro
CC[C@@H](CO)NCC1CCCCC1	10474405	FKTXWIOLQIBLKJ-NSHDSACASA-N	185.311	1.927	0	50	ADAA	
c1ccc2cc(-n3cnnn3)ccc2c1	16671307	UMDOSWJUTAZSCW-UHFFFAOYSA-N	196.213	1.816	0	50	ADAA	
Brc1cncc2[nH]cnc12	26459890	UOGAFIAGSJONEX-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
CC(C)c1nnc2ccc(Cl)nn12	32500169	SORYZUZFCWVNBT-UHFFFAOYSA-N	196.641	1.901	0	50	ADAA	
CCCNCc1ccccc1N	40638415	NLQFEMTXEFGYKY-UHFFFAOYSA-N	164.252	1.768	0	50	ADAA	
Cc1cc(N)c(F)cc1N	42684238	UKSAQEHNAPUAIQ-UHFFFAOYSA-N	140.161	1.299	0	50	ADAA	
CC[C@H](N)c1cn2cccnc2n1	67425333	GJYAXYDFQMNIFZ-ZETCQYMHSA-N	176.223	1.139	0	50	ADAA	in-vitro
O=C(O)c1ccc(S)cc1O	71772965	MVWBXFLOUDFQLM-UHFFFAOYSA-N	170.189	1.379	0	50	ADAA	
CC(C)NC/C=C\CNC(C)C	71774053	XUHWXAYJBQMEAF-WAYWQWQTSA-N	170.300	1.539	0	50	ADAA	
O=C1CC[C@@H]2CC[C@H]12	71785431	LNJNDNOHSVRMLG-WDSKDSINSA-N	110.156	1.376	0	50	ADAA	
O=C(c1ccccc1)C1CNC1	91368677	PQYNJIDNMNODOE-UHFFFAOYSA-N	161.204	1.089	0	50	ADAA	
Cc1cc2c(cn1)[C@@H](N)CC2	91691980	PBXABNXTKKDGNE-VIFPVBQESA-N	148.209	1.336	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)[C@H](N)CC2	104527835	WVMGINRJNBISMA-SNVBAGLBSA-N	191.230	1.419	0	50	ADAA	in-vitro
F[C@@H]1CNC[C@@H]1Cc1ccccc1	216214580	HOJSMPKVGBZMFI-WDEREUQCSA-N	179.238	1.787	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCC[C@@H]21	238631187	NBQCQUSYFDWNAG-LYFYHCNISA-N	140.182	1.507	0	50	ADAA	
O=C1O[C@@H]2[C@H]3[C@H]4C=C[C@H]2[C@H]1C=C[C@@H]43	247798884	DUPDQHSDJZXWRB-IIZWTSTJSA-N	174.199	1.146	0	50	ADAA	
CCO[C@H]1CCNC1(C)C	601012431	HRLZXIVWECAUEW-ZETCQYMHSA-N	143.230	1.163	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]2[C@@H](C1)C2(C)C	1875368055	MFXBEMLWMDZUGZ-AYMMMOKOSA-N	179.263	1.723	0	50	ADAA	
Cc1nccnc1C	3183	OXQOBQJCDNLAPO-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	endogenous,in-man
CCNc1ccc(C(=O)O)cc1	133191	SWXFMMWYVSYQGF-UHFFFAOYSA-N	165.192	1.817	0	50	ADAA	in-vitro
CC(C)(CO)CN1CCCCC1	1649048	LTMWXFBWZVICIY-UHFFFAOYSA-N	171.284	1.491	0	50	ADAA	in-vitro
OCCC1CCCCC1	1656270	QJQZRLXDLORINA-UHFFFAOYSA-N	128.215	1.949	0	50	ADAA	
COCc1ccc(COC)cc1	1723264	DAJPMKAQEUGECW-UHFFFAOYSA-N	166.220	1.979	0	50	ADAA	
COC(OC)(OC)C(C)C	2004910	BGLARIMANCDMQX-UHFFFAOYSA-N	148.202	1.235	0	50	ADAA	in-vitro
Cc1cc[nH]c1	2034399	FEKWWZCCJDUWLY-UHFFFAOYSA-N	81.118	1.323	0	50	ADAA	in-vivo
NCc1cccc(OC(F)F)c1	2560131	SYAQBBDPVPDVLJ-UHFFFAOYSA-N	173.162	1.747	0	50	ADAA	in-vitro
Cc1ccc(N(C)C)nc1	4716449	UAISVLUETKZZST-UHFFFAOYSA-N	136.198	1.456	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1CNc2ccccc21	5572446	DHBPCLVYRILLIN-SSDOTTSWSA-N	177.203	1.670	0	50	ADAA	in-vitro
Cc1nnc(-c2ccc(O)cc2)o1	6925416	ZGERZQXLBGWDCL-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	
NC1(c2ccccc2F)CC1	11886189	PMUHZJKXCBFDEV-UHFFFAOYSA-N	151.184	1.774	0	50	ADAA	in-vitro
CC[C@@H](Oc1ccc(C)cc1)C(N)=O	14014397	ZTGBWLMJZWNQBR-SNVBAGLBSA-N	193.246	1.638	0	50	ADAA	
CN[C@H](C)c1c(C)n[nH]c1C	14807599	VWOMTZAEIFHESG-RXMQYKEDSA-N	153.229	1.307	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)CCCCO1	19090869	KUHXTIPLGHIAGK-SSDOTTSWSA-N	144.170	1.030	0	50	ADAA	in-vitro
COc1cccc([C@@H](CN)N(C)C)c1	19735777	ZTMHUNSEVFJKER-LLVKDONJSA-N	194.278	1.257	0	50	ADAA	in-vitro
Cc1ccc(C)c(CNCCCN)c1	32919772	IJSBJOOMWMOJHR-UHFFFAOYSA-N	192.306	1.742	0	50	ADAA	
C[C@H]1CCC[C@@H](C)N1CCO	35649810	NJBXJPLWOZJAJJ-DTORHVGOSA-N	157.257	1.242	0	50	ADAA	
COCC[C@H](C(=O)O)c1cccnc1	38540354	PWPICIOUOYYYHG-VIFPVBQESA-N	195.218	1.286	0	50	ADAA	in-vitro
C[C@H]1CC(C)(C)C(=O)O1	39188909	IOPSPFFDVITWCJ-YFKPBYRVSA-N	128.171	1.348	0	50	ADAA	
C[C@@H]1SCCN[C@@H]1C	68575852	OSKSVESWLSCULX-RITPCOANSA-N	131.244	1.100	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2oncc2c1	79065493	ULWWLMVBRAIXKX-UHFFFAOYSA-N	177.159	1.455	0	50	ADAA	
COC1CCC(CCN)CC1	88187495	CDTAOSZEZXQTRJ-UHFFFAOYSA-N	157.257	1.540	0	50	ADAA	in-vitro
COc1nc(Cl)ccc1O	95761627	UREBWPGQRNTHMW-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	
CC(C)CC[C@@H]1CCCNC1=O	133747305	KGWFITDWOHZDPG-VIFPVBQESA-N	169.268	1.949	0	50	ADAA	
Cc1cc(=O)c2ccc(O)cc2[nH]1	146402305	ADTPOIRZJFLNBY-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	
O=C(O)c1cccn1C1CCNCC1	167868233	UFMKVUQVTUOLCG-UHFFFAOYSA-N	194.234	1.111	0	50	ADAA	
O=Cc1cccnc1N1CC(F)(F)C1	169725585	JYSJCRPAXGPCSX-UHFFFAOYSA-N	198.172	1.349	0	50	ADAA	
C[Si](C)(C)N1CCCC1=O	169746899	LUBVCBITQHEVCJ-UHFFFAOYSA-N	157.289	1.444	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](C)NC(=O)[C@@H](C)C1	216338055	OBQXZLRIIFQCFX-FXQIFTODSA-N	155.241	1.557	0	50	ADAA	
C[C@@H]1CC[C@@H]([C@@H](F)C(=O)O)C1	224643134	JQTABXDOYGJXEH-FSDSQADBSA-N	160.188	1.845	0	50	ADAA	
Cc1nccc(N2CCC[C@H](F)C2)n1	336571318	CXWXAPVRXVWZJH-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
OC[C@@H]1CCCC2(CC2)C1	575631034	KNJCNJRKRPUJKJ-MRVPVSSYSA-N	140.226	1.949	0	50	ADAA	
N[C@@H](CO)C1CCC(F)(F)CC1	885367279	MODLJRVNUWRXOJ-ZETCQYMHSA-N	179.210	1.132	0	50	ADAA	
C=CC(=O)N[C@@H](C)COC(F)(F)F	1875391713	WRSFRFQIRWTPCU-YFKPBYRVSA-N	197.156	1.214	0	50	ADAA	
COC(=O)c1sccc1N	105231	TWEQNZZOOFKOER-UHFFFAOYSA-N	157.194	1.117	0	50	ADAA	
O=C1[C@H]2CC=C[C@H]2C1(Cl)Cl	159161	JBPBARAOHIDZPU-CRCLSJGQSA-N	177.030	1.935	0	50	ADAA	in-vitro
Cc1ccc(F)cc1C(=O)O	167088	JVBLXLBINTYFPR-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
CN1C(=O)CSc2ccccc21	259867	SHUQPYGJXCEBIM-UHFFFAOYSA-N	179.244	1.755	0	50	ADAA	
O=Cc1c(Cl)ncnc1Cl	335543	XQSJHQXYQAUDFC-UHFFFAOYSA-N	176.990	1.596	0	50	ADAA	in-vitro
CCO[C@H]1OC(=O)c2ccccc21	397139	VCBNFFOSUGMASJ-JTQLQIEISA-N	178.187	1.892	0	50	ADAA	
CC(C)(CO)NC(=O)c1ccccc1	399762	PCSOUTBWLVEYRU-UHFFFAOYSA-N	193.246	1.187	0	50	ADAA	
CC(=O)CC(=O)NC1CCCC1	564150	FRSZNJZKRMQMOU-UHFFFAOYSA-N	169.224	1.024	0	50	ADAA	
CCOC(=O)C(=O)c1ccc(F)cc1	2245434	RFKIEIUHZZILBI-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	in-vitro
O=C(O)c1cc2c(o1)CCCC2=O	3209433	BWONXPWAUSMDDH-UHFFFAOYSA-N	180.159	1.497	0	50	ADAA	biogenic,in-vitro
Cc1c(O)ccc(C(=O)O)c1O	4831001	KZCSDJKWEYGAIX-UHFFFAOYSA-N	168.148	1.104	0	50	ADAA	in-vitro
Cc1nc(C=O)ccc1F	8698218	NIBFVJVWQLYAGT-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	in-vitro
FC(F)(F)c1cnc[nH]1	8698428	DFLGRTIPTPCKPJ-UHFFFAOYSA-N	136.076	1.429	0	50	ADAA	in-vitro
O=[S@](O)c1ccc(F)cc1	12403041	SEEUPVOHHNMWEG-UHFFFAOYSA-N	160.169	1.406	0	50	ADAA	in-vitro
Cc1ccc(N)c(Br)n1	12496060	KLVZEEUNGGOROA-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	
Oc1cc(C(F)(F)F)ncn1	12958923	LVOYSBZJJWPUBD-UHFFFAOYSA-N	164.086	1.201	0	50	ADAA	in-vitro
Oc1ccc(O)c(F)c1	13539164	GIMXWZYFIFOCBJ-UHFFFAOYSA-N	128.102	1.237	0	50	ADAA	
CC(C)(C)OC(=O)n1cccn1	15021429	BSJFXAFLSWDUPK-UHFFFAOYSA-N	168.196	1.666	0	50	ADAA	in-vitro
O=C(c1ccccn1)[C@H]1CCCNC1	19088747	GVRQPEWKLVGHFL-VIFPVBQESA-N	190.246	1.264	0	50	ADAA	
NCCCC[C@@H]1CCCO1	19090879	WZXMXJLBCUNKJB-MRVPVSSYSA-N	143.230	1.294	0	50	ADAA	
CC(C)c1[nH]nc2c1CNCC2	21953418	ZPSMLHACCMACCN-UHFFFAOYSA-N	165.240	1.179	0	50	ADAA	in-vitro
C(=C/c1ccco1)\CN1CCOCC1	23281846	QCVZBQYHXWRXGO-HNQUOIGGSA-N	193.246	1.625	0	50	ADAA	
COc1nc(N)cc2ccccc12	34591319	OUOBWPTYRNVBLQ-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
CCCCCNCCCN	37713506	BDSOOXUHZWICIJ-UHFFFAOYSA-N	144.262	1.115	0	50	ADAA	
Clc1cncc(NC2CC2)n1	38536909	TYAIEHCRGITGEM-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	in-vitro
CCCn1cnc(C=O)c1	38582237	VLWJUYLXFWFDSW-UHFFFAOYSA-N	138.170	1.106	0	50	ADAA	in-vitro
CCn1cccc1C(=O)OC	39057689	IQRUFASPNJPYGF-UHFFFAOYSA-N	153.181	1.295	0	50	ADAA	in-vitro
OCCc1cc(F)ccc1F	39712998	WIOQRCFOUIBCEB-UHFFFAOYSA-N	158.147	1.500	0	50	ADAA	
Clc1ncnn2cccc12	44136790	ONTLBVKRDUFQFP-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
COC(=O)c1cc(OC)ccc1F	44199514	ZETKHKZCKYBTQF-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
NC1=NC[C@H](C(F)(F)F)CC1	64370244	DITSDQZSJRLVRD-SCSAIBSYSA-N	166.146	1.316	0	50	ADAA	in-vitro
OCCc1ccc(Cl)nc1	67176091	GRVARUXBHWDCML-UHFFFAOYSA-N	157.600	1.270	0	50	ADAA	in-vitro
Clc1ncnc2cn[nH]c12	77032043	HHENWMDMGFNJEO-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
Oc1cccc2nccnc12	89221436	ZUQDDQFXSNXEOD-UHFFFAOYSA-N	146.149	1.335	0	50	ADAA	in-vitro
O=C(NCC(F)(F)F)N1CCCC1	135877950	AIMNIQQARYJPRU-UHFFFAOYSA-N	196.172	1.354	0	50	ADAA	
CO[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247964835	RZERIWZAQKEWNM-POWNXIGYSA-N	164.248	1.923	0	50	ADAA	
Cn1cnc(Br)c1Cl	252508719	XRMNUPRKHYNSFV-UHFFFAOYSA-N	195.447	1.836	0	50	ADAA	
Cn1ncc(C2CCC2)c1C=O	257850194	RHMGOUKMPGWYAT-UHFFFAOYSA-N	164.208	1.500	0	50	ADAA	
CC1=C(F)[N]C=C=C1	328579074	NLHHLGFCUXOQGL-UHFFFAOYSA-N	110.111	1.474	0	50	ADAA	
CP(C)(=O)c1cccnc1F	1857784513	HIKUJUDVJBUAQZ-UHFFFAOYSA-N	173.127	1.469	0	50	ADAA	
O=C1NC(=O)c2cc3ccccc3cc21	74160	ODBPKBWAGSAZBE-UHFFFAOYSA-N	197.193	1.723	0	50	ADAA	
CN[C@@H](C)[C@H](O)c1ccccc1	74836	KWGRBVOPPLSCSI-WPRPVWTQSA-N	165.236	1.328	0	50	ADAA	biogenic,fda
COc1cc(OC)nc(SC)n1	127542	URSYQIBBJXLQBW-UHFFFAOYSA-N	186.236	1.216	0	50	ADAA	in-vitro
CC(=O)N(C)c1cccc(CN)c1	153946	DPMYETDSKOTDPX-UHFFFAOYSA-N	178.235	1.128	0	50	ADAA	in-vitro
Cc1c(Cl)ccc(C(=O)O)c1N	347918	UJRYLIKAXUSWFS-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
O[C@H]1C=Cc2ccccc2[C@H]1O	388541	QPUHWUSUBHNZCG-VHSXEESVSA-N	162.188	1.108	0	50	ADAA	in-man
O=CNc1ccc(F)cc1	394988	BUPDLPLGFRDHSJ-UHFFFAOYSA-N	139.129	1.394	0	50	ADAA	in-vitro
Clc1ccc(Cn2cccn2)cn1	1385151	ZUVLFPKGXLUIKG-UHFFFAOYSA-N	193.637	1.980	0	50	ADAA	
CCOC(=O)C=C(OCC)OCC	2539456	POJGRKZMYVJCST-UHFFFAOYSA-N	188.223	1.464	0	50	ADAA	
Cc1nccn1CCC1CCNCC1	4386665	FPCPADMQGUJDCY-UHFFFAOYSA-N	193.294	1.581	0	50	ADAA	in-vitro
Cc1cc2c(C)cc(=O)[nH]c2cc1N	4812408	ABQYXNJQAUIVJZ-UHFFFAOYSA-N	188.230	1.727	0	50	ADAA	in-vitro
CNC(=O)c1c(OC)cccc1OC	5510456	MHEJRFLROTWAKE-UHFFFAOYSA-N	195.218	1.063	0	50	ADAA	
CC/C=C/C(=O)OCC	5761823	AGMKVZDPATUSMS-AATRIKPKSA-N	128.171	1.516	0	50	ADAA	in-vitro
CN(N)C(=S)Nc1ccccc1	6371781	YZGLZXFPFUCNQE-UHFFFAOYSA-N	181.264	1.189	0	50	ADAA	
Cc1csc2nc(CN)cn12	11566910	HTXJGKRRHXYDKG-UHFFFAOYSA-N	167.237	1.163	0	50	ADAA	
CNc1ncc(Cl)cc1F	16159052	UIKWYOPZQKVGKD-UHFFFAOYSA-N	160.579	1.916	0	50	ADAA	in-vitro
CC[C@@H](N)c1cccnc1	19091638	VQGKOCARCUCUMC-MRVPVSSYSA-N	136.198	1.491	0	50	ADAA	in-vitro
O=Cc1ccc2snnc2c1	20357666	BWKIBIZZLRPKFY-UHFFFAOYSA-N	164.189	1.504	0	50	ADAA	in-vitro
Brc1cnc2[nH]ccc2n1	21303791	KTKMLXBEBKGQGL-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
C=C(NC(C)=O)c1ccccc1	22004504	IXRNQIKIVWWFBH-UHFFFAOYSA-N	161.204	1.793	0	50	ADAA	in-vitro
O=Cc1ccc(F)c(O)c1	32179820	DOULGHINSFURSM-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
COc1cccc([S@](C)=O)c1	34068558	VTOBHSCIWASWJP-LLVKDONJSA-N	170.233	1.433	0	50	ADAA	
COC(=O)[C@](C)(N)c1ccccc1	34278681	MPSVDCFUZLGFKX-SNVBAGLBSA-N	179.219	1.034	0	50	ADAA	biogenic,in-vitro
C=C(C)/C=C/C(=O)OCC	36419659	ZUABBPCTGHQROL-AATRIKPKSA-N	140.182	1.682	0	50	ADAA	
NCc1ccc(Cl)cn1	44831846	KQJKUOYVWLBSDN-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
Cn1ncc(C(=O)O)c1C(F)F	44831881	CTTXMUZEFPPHGD-UHFFFAOYSA-N	176.122	1.056	0	50	ADAA	in-vitro
CNc1c(N)ccc(F)c1F	53163398	JHNLCNLAWFBYAC-UHFFFAOYSA-N	158.151	1.589	0	50	ADAA	
O=C(O)c1cnc2cc(O)ccc2c1	59870749	RFVSBXGQVAGYJQ-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
Nc1nc(C2CC2)c(C(=O)O)s1	62467006	UPPUXTADODDRDS-UHFFFAOYSA-N	184.220	1.301	0	50	ADAA	
FC1(F)CCC2(CC1)OCCO2	71792239	FLSBLABUGHZWBS-UHFFFAOYSA-N	178.178	1.939	0	50	ADAA	in-vitro
COC(=O)c1cnc(Cl)cc1C	72225878	BQVXASUNSLLUGY-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
CNc1cc(C)ccc1N	75525289	ICWDURLIKIKGLQ-UHFFFAOYSA-N	136.198	1.619	0	50	ADAA	
CCC[C@H]1CC(=O)CCN1	75528222	XXIZHKUVYWRPMH-ZETCQYMHSA-N	141.214	1.108	0	50	ADAA	in-vitro
FC1(F)C[C@H]2CC[C@H](C1)N2	100057893	AKJFMHVBXXBGNT-PHDIDXHHSA-N	147.168	1.536	0	50	ADAA	
CCOC(=O)[C@H](Cl)C(=O)C1CC1	169257110	QSHKICZTKZLOHX-ZCFIWIBFSA-N	190.626	1.136	0	50	ADAA	
CC1(Br)CCOCC1	205544024	QWCMUULWVOAVEJ-UHFFFAOYSA-N	179.057	1.950	0	50	ADAA	
CC1=N/C(=C2\C=CC=CN2C)C(=O)O1	208705641	NGSDNEFJANYISD-CMDGGOBGSA-N	190.202	1.189	0	50	ADAA	
O=Cc1ccn(C2CC2)n1	238694412	YAMRKVYWLFPKCR-UHFFFAOYSA-N	136.154	1.031	0	50	ADAA	
O=C(O)[C@H]1C(F)(F)C12CCC2	306459902	DXMNAEVEFHUBKW-SCSAIBSYSA-N	162.135	1.506	0	50	ADAA	
Nc1cncc2ccc(C(=O)O)cc12	328578017	IUYXRLRVPIBHQA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
CO[C@H]1CC(=O)CC[C@@H]1C	725363078	XQDXJSBJLUUCBI-XPUUQOCRSA-N	142.198	1.391	0	50	ADAA	
CC(C)N(C(C)C)C1CC(C(=O)O)C1	725376479	BIXAAJJIZIBSQC-UHFFFAOYSA-N	199.294	1.968	0	50	ADAA	
CC1(C)CCO[C@@H]1CC(=O)O	1535645662	PXZSBYLDNJMPBB-ZCFIWIBFSA-N	158.197	1.276	0	50	ADAA	
O=Cc1nc2ccc(F)nc2s1	1857784573	MSTXGGKEXNMJJD-UHFFFAOYSA-N	182.179	1.643	0	50	ADAA	
NCc1ccsc1Br	166970	SLKZUJBSIKGHFU-UHFFFAOYSA-N	192.081	1.969	0	50	ADAA	in-vitro
CNC(=O)c1cccs1	335255	JNUIOYAYNFFHTC-UHFFFAOYSA-N	141.195	1.108	0	50	ADAA	
CC1(C)C2CCC1(C(N)=O)CC2	400522	PZZFZKFCJVBXSR-UHFFFAOYSA-N	167.252	1.688	0	50	ADAA	
COc1ccccc1N1CCNC1=O	408081	PCHATQNMMNNTMY-UHFFFAOYSA-N	192.218	1.225	0	50	ADAA	
Cc1cccc(C=O)c1	896722	OVWYEQOVUDKZNU-UHFFFAOYSA-N	120.151	1.808	0	50	ADAA	endogenous,in-man
COc1ccc([C@@H](C)C(=O)O)cc1	2035284	KBDLTYNZHQRMQC-SSDOTTSWSA-N	180.203	1.883	0	50	ADAA	in-vitro
Nc1ccnc2c(F)cccc12	2524456	PFULPFXDXVNQCQ-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
COCOc1ccc([C@@H](C)O)cc1	3075571	SAXJOTWJUJLPTD-MRVPVSSYSA-N	182.219	1.723	0	50	ADAA	
CCc1ccc([C@@H](N)C(=O)O)cc1	3676828	PWKCANDKDKPYIT-SECBINFHSA-N	179.219	1.333	0	50	ADAA	biogenic,in-vitro
Cn1c(=S)[nH]c2ccccc2c1=O	3886416	NVINMHFLRZHVKS-UHFFFAOYSA-N	192.243	1.596	0	50	ADAA	in-vitro
COc1cc2c(cc1C=O)O[C@H](C)C2	4020214	WGJIDYXHUPHEFP-SSDOTTSWSA-N	192.214	1.831	0	50	ADAA	in-vitro
O[C@@H](c1ccoc1)C(F)(F)F	4290174	WFXXBPYHFCQFJZ-YFKPBYRVSA-N	166.098	1.875	0	50	ADAA	
CCCCOC(=O)[C@@H]1CC1(F)F	4290575	JHIWVOJDXOSYLW-LURJTMIESA-N	178.178	1.985	0	50	ADAA	in-vitro
Nc1nnc(-c2cccc(Cl)c2)o1	6092401	ZESRETSPEZRIPB-UHFFFAOYSA-N	195.609	1.972	0	50	ADAA	in-vitro
Cc1cc(F)ccc1O[C@@H]1CCNC1	14632307	QBAFEGHJWKEUAH-SNVBAGLBSA-N	195.237	1.875	0	50	ADAA	in-vitro
Nc1cc2cn[nH]c2cc1Cl	14985638	ZUCDYBREEPULBI-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
CCn1nc(N)c2ccccc21	19092586	NIWQOSLMYFEMKX-UHFFFAOYSA-N	161.208	1.638	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccncc1	19093495	MUIKHERDKLRMFH-ZETCQYMHSA-N	136.198	1.362	0	50	ADAA	in-vitro
CC(C)Nc1ccc(Cl)nn1	21303440	KFBDHWVJYXLFKF-UHFFFAOYSA-N	171.631	1.950	0	50	ADAA	in-vitro
Cc1ccc([C@@H]2CNCCN2)cc1	32499141	FCNXNUWTNOYQME-NSHDSACASA-N	176.263	1.229	0	50	ADAA	
Cc1coc(CN)c1	34344951	HMHSVQXZBMKUMA-UHFFFAOYSA-N	111.144	1.047	0	50	ADAA	
Cc1cnc(NC(C)C)c(N)c1	36226352	IZKCUPYMFVIDEN-UHFFFAOYSA-N	165.240	1.793	0	50	ADAA	
Clc1ccc(Br)nn1	38537105	DXFKQNBEJIACSQ-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
O=C(O)c1ccc(C2CC2)cn1	61863348	MEOSCGYJTDEGDI-UHFFFAOYSA-N	163.176	1.657	0	50	ADAA	in-vitro
C=Cc1ccc(OC)nc1	72225054	DWPLODZUCBLLIE-UHFFFAOYSA-N	135.166	1.733	0	50	ADAA	
O=Cc1cccc(C(=O)O)c1F	75927699	YJTYMNFESVPEKM-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	
Nc1nc(Cl)nc2[nH]ccc12	91693033	IVGLNWQATTZNOH-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	in-vitro
Cc1ccccc1CNC1=NCCN1	96027716	IFRIBOQFELMEFF-UHFFFAOYSA-N	189.262	1.044	0	50	ADAA	
Cc1cc(N(C)C)nc2c1NCCC2	225520616	TUCJVSSPXFDHMC-UHFFFAOYSA-N	191.278	1.814	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2[C@H]1O	260194170	TVGCUGDKKSUOOU-AXTSPUMRSA-N	198.262	1.648	0	50	ADAA	
CCC[C@@H](N)[C@@]1(O)CCCSC1	958528905	YHNYKZSNJKBAAL-RKDXNWHRSA-N	189.324	1.372	0	50	ADAA	
C=CC(=O)NCCN1CCCC[C@H]1C	1775952729	IGMWBYRIVXDOOK-SNVBAGLBSA-N	196.294	1.163	0	50	ADAA	
Cc1ccc(OCCC(=O)O)cc1	85384	GNPISAHACGIXLZ-UHFFFAOYSA-N	180.203	1.849	0	50	ADAA	in-vitro
COc1cccc2[nH]c(C(=O)O)cc12	489156	ZZAVIQXQBBOHBB-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	biogenic,in-vitro
NC(=O)c1cc2ccccc2cc1O	1669743	NFTNTGFZYSCPSK-UHFFFAOYSA-N	187.198	1.644	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(CO)cc1	1675368	FKMVNGWJGSSDCF-UHFFFAOYSA-N	166.176	1.104	0	50	ADAA	in-vitro
NCCn1ccc2ccccc21	2022112	BXEFQUSYBZYTAE-UHFFFAOYSA-N	160.220	1.600	0	50	ADAA	in-vitro
COCCCCCCOC	2512232	GZHQUHIMIVEQFV-UHFFFAOYSA-N	146.230	1.840	0	50	ADAA	
C/C=C(\Br)C(=O)OC	2584407	DMKWWKUPZZAUQL-ARJAWSKDSA-N	179.013	1.458	0	50	ADAA	in-vitro
CC(C)CNC(=O)c1cccc(N)c1	5481747	YZWZQGUCOQSFKU-UHFFFAOYSA-N	192.262	1.655	0	50	ADAA	in-vitro
c1cc(CN2CCSCC2)co1	22779441	NBDUCJMICJQMQJ-UHFFFAOYSA-N	183.276	1.828	0	50	ADAA	
COC(=O)[C@](C)(O)c1ccccc1	32144264	CDMFKOGXDUTORS-SNVBAGLBSA-N	180.203	1.067	0	50	ADAA	in-vitro
CC(C)NCCN1CCCCCC1	32445499	RMZFCHGMKNLUEN-UHFFFAOYSA-N	184.327	1.860	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C[C@H]1C1CC1	39087875	PSFHNXQFRCLLFX-YUMQZZPRSA-N	154.209	1.596	0	50	ADAA	
Cc1ncc(Br)c(C)n1	39236613	UITPCPFEEVHRRJ-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	in-vitro
COCC/C=C/C1CC1	43761745	FMSYZLUJNXUPFW-DUXPYHPUSA-N	126.199	1.989	0	50	ADAA	
CNC(=O)c1[nH]c2ccccc2c1C	66324215	KENVSRZGRSDLGB-UHFFFAOYSA-N	188.230	1.836	0	50	ADAA	
CSc1ncccc1F	95616317	KFLPTZOTWBOYPT-UHFFFAOYSA-N	143.186	1.943	0	50	ADAA	in-vitro
Fc1cccnc1N1CC(F)(F)C1	169725329	NXBLQZOHPVQJDI-UHFFFAOYSA-N	188.152	1.676	0	50	ADAA	
Clc1ccn(C2CC2)n1	211775864	BRDKWYBYDYGOEN-UHFFFAOYSA-N	142.589	1.871	0	50	ADAA	
CC(C)(O)c1cccc(Cl)n1	238194615	CRJQJYFRDWLMMN-UHFFFAOYSA-N	171.627	1.962	0	50	ADAA	
COC(=O)c1cc(C)ns1	238353774	KECOSUHSNKGWAV-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	
c1coc([C@H]2NCC23CCOCC3)c1	407985647	CZEYNSLLOVVOOX-SNVBAGLBSA-N	193.246	1.721	0	50	ADAA	
O[C@@H](CF)c1ccc(F)cc1F	1535825183	SLTJJVRVLAAIHQ-QMMMGPOBSA-N	176.137	1.968	0	50	ADAA	
c1cc([C@@H]2[N@@]3CCC[N@@]23)ccn1	1857524732	VITHJQUDERGERS-WLLOZRIZSA-N	161.208	1.017	0	50	ADAA	
COC(=O)[C@@H]1C[N@]1C1CCCCC1	1857525973	WJRLJFQKMXKRNE-GXSJLCMTSA-N	183.251	1.176	0	50	ADAA	
C[C@H](C(=O)O)[C@H](O)c1ccccc1	164001	JWISPMMVFLKFMW-CBAPKCEASA-N	180.203	1.441	0	50	ADAA	
CC(C)NC(=S)NC(C)C	404368	KREOCUNMMFZOOS-UHFFFAOYSA-N	160.286	1.267	0	50	ADAA	in-vitro
CN1C2=NCCCN2c2ccccc21	1246186	SWAAKHGFQWFKJX-UHFFFAOYSA-N	187.246	1.703	0	50	ADAA	
OCCOc1ccccc1	1577061	QCDWFXQBSFUVSP-UHFFFAOYSA-N	138.166	1.058	0	50	ADAA	endogenous,world
O=C(O)CCC(=O)c1ccccn1	2378812	CVKJOHUNVFCNJV-UHFFFAOYSA-N	179.175	1.129	0	50	ADAA	in-vitro
O=Cc1cncc(Br)c1	2507202	NGUVGKAEOFPLDT-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
Cc1c(N)cncc1Br	3881111	VZPJBIMRSJQEMB-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	
Brc1cnc2ncccn12	3883867	GNHZXUKWLSWKHB-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CO[C@@H](F)C(F)(F)F	8698307	BEPCUGVFWAYLBF-UWTATZPHSA-N	132.056	1.491	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)CCN)cc1C	8732990	JJNYXDKGMHGNRH-UHFFFAOYSA-N	192.262	1.591	0	50	ADAA	
Cn1nc(C=O)cc1-c1ccccc1	12370322	AGEKFZHCMVDIFA-UHFFFAOYSA-N	186.214	1.900	0	50	ADAA	in-vitro
Cc1cc(CC(=O)O)ccc1O	13542637	JQJMAHBZVDMIIT-UHFFFAOYSA-N	166.176	1.328	0	50	ADAA	
C1CNC[C@H](OCC2CC2)C1	14631533	YPTKIXGGEPCHDH-SECBINFHSA-N	155.241	1.165	0	50	ADAA	in-vitro
CN(C)CCNCc1ccccc1	19366399	LLSJAFHDYCTFCM-UHFFFAOYSA-N	178.279	1.338	0	50	ADAA	
Cn1nc(-c2cccc(F)c2)cc1N	26511884	AFTMXNDQOIMHQR-UHFFFAOYSA-N	191.209	1.808	0	50	ADAA	
Cc1oc(=O)c(Cl)nc1Cl	38220616	IQINLHFBRNSNIE-UHFFFAOYSA-N	179.990	1.650	0	50	ADAA	in-vitro
CCC/C=C/COC(=O)[C@H](C)O	38643031	CLRYHPFNHRAPPN-GJIOHYHPSA-N	172.224	1.267	0	50	ADAA	
C[C@@H]1CC[C@H](C(=O)O)C1	39117858	LHJUMZACQNBHRC-RITPCOANSA-N	128.171	1.507	0	50	ADAA	in-vitro
Cc1ccc(C(N)=O)c(F)c1	39712976	PLKJXPACQBBJDC-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	in-vitro
CCOC(=O)c1cncc(Cl)n1	85224901	BBIOIIDDANTAIE-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	
O[C@H]1CCN2Cc3ccccc3N=C12	100051847	YIICVSCAKJMMDJ-JTQLQIEISA-N	188.230	1.297	0	50	ADAA	biogenic,in-vitro
O=C1N[C@H]2C=C[C@H]3c4ccccc4[C@H]2[C@@H]13	101138839	JGBUVIDROFXBAL-YFKTTZPYSA-N	197.237	1.552	0	50	ADAA	
S=C1NCCc2sccc21	196432436	KNZZPOCBQJOFMU-UHFFFAOYSA-N	169.274	1.569	0	50	ADAA	
C[C@@H](O)c1noc2c1C(=O)CCC2	521402099	VIPUTPWOOUIVET-RXMQYKEDSA-N	181.191	1.247	0	50	ADAA	
CC(C)C(=O)C1(C(=O)C2CC2)CC1	584880272	UBGQFSKCEXSFSW-UHFFFAOYSA-N	180.247	1.971	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCC[C@H]2NCCC[C@H]21	584904281	ZBZWFZQSKTXWNB-GMTAPVOTSA-N	197.278	1.470	0	50	ADAA	
CCNCc1ccnc(F)c1F	675070251	UGBVFAQQRXOISV-UHFFFAOYSA-N	172.178	1.469	0	50	ADAA	
NC1CCC(=CF)CC1	1535644939	BLJIQLYOJPOZLT-UHFFFAOYSA-N	129.178	1.741	0	50	ADAA	
CO[C@@H](C(=O)O)c1ccccc1	391190	DIWVBIXQCNRCFE-MRVPVSSYSA-N	166.176	1.459	0	50	ADAA	biogenic,in-vitro
Cn1cnc2ccccc21	395552	FGYADSCZTQOAFK-UHFFFAOYSA-N	132.166	1.573	0	50	ADAA	in-vitro
COc1ccc(NC(C)=O)c(O)c1	397492	PHOAIOPTKPVQOB-UHFFFAOYSA-N	181.191	1.359	0	50	ADAA	
CSc1ccc(CNCCO)cc1	2181868	MXNHNDNJEDGUBO-UHFFFAOYSA-N	197.303	1.490	0	50	ADAA	
Cc1csc(NC(=O)C2CC2)n1	3305828	GIYRRJHUWWDMQH-UHFFFAOYSA-N	182.248	1.800	0	50	ADAA	
C[C@H]1CCC[C@@H](C(=O)O)C1	4529577	CIFSKZDQGRCLBN-NKWVEPMBSA-N	142.198	1.897	0	50	ADAA	in-vitro
Cc1cccc(Cl)c1OCCN	16362395	XQTNIUIUXWUNOP-UHFFFAOYSA-N	185.654	1.986	0	50	ADAA	in-vitro
Cc1nc(C2CC2)[nH]c(=O)c1Cl	18213384	VYMBUMVBJGWSSR-UHFFFAOYSA-N	184.626	1.609	0	50	ADAA	in-vitro
C[C@@H](CO)N1CCCC[C@H]1C	34650833	UCTLHKSQISSPFT-BDAKNGLRSA-N	157.257	1.242	0	50	ADAA	in-vitro
O[C@@H]1CCC[C@H]1c1ccccn1	39644521	GRSUKJPGLIHJRZ-WCBMZHEXSA-N	163.220	1.710	0	50	ADAA	in-vitro
Cc1ccc(CNC#N)cc1	52832219	AORXOALXSRJQEW-UHFFFAOYSA-N	146.193	1.566	0	50	ADAA	
CCC[C@](CC)(CN)OC	85652776	MQNPORUXTUQUSF-MRVPVSSYSA-N	145.246	1.540	0	50	ADAA	
Cc1c2cc(C=O)ccc2nn1C	95707435	IZMZVEOGXUEVNE-UHFFFAOYSA-N	174.203	1.694	0	50	ADAA	
CO[C@@H]1CC(=O)CCC1(C)C	224844944	IXJOSINSXZYFIO-MRVPVSSYSA-N	156.225	1.781	0	50	ADAA	
O=C1NCCCCC12CCC2	685944078	GAJWTFAFYLEPHT-UHFFFAOYSA-N	153.225	1.457	0	50	ADAA	
NC[C@H]1[C@@H]2[C@@H]1CCC2(F)F	1857779840	QGCAARAYDUUPAE-PBXRRBTRSA-N	147.168	1.236	0	50	ADAA	
Cn1c(O)cc2ccccc21	168353	YCMWUYPNOPVGGT-UHFFFAOYSA-N	147.177	1.884	0	50	ADAA	in-vitro
O=C(Nc1ccccc1)c1ncc[nH]1	170590	OSUMTOORAWCHGK-UHFFFAOYSA-N	187.202	1.662	0	50	ADAA	
COc1cccc(OC)c1C(=O)O	388567	MBIZFBDREVRUHY-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	endogenous,in-man
O=Cc1cnc(N2CCCCC2)s1	1392622	NWOAHSDBLWFXAG-UHFFFAOYSA-N	196.275	1.946	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@H]1N	1641406	FEUISMYEFPANSS-NKWVEPMBSA-N	113.204	1.524	0	50	ADAA	in-vitro
CCN(CC)CCCC(C)=O	1693400	GRGNJBKJCVOFEO-UHFFFAOYSA-N	157.257	1.697	0	50	ADAA	in-vitro
O=C(O)c1cc(O)c2cc[nH]c2c1	2541464	TXZOAKBAZXCPGT-UHFFFAOYSA-N	177.159	1.572	0	50	ADAA	in-vitro
O=C(O)c1ccc(-c2ncn[nH]2)cc1	4384225	BNQHSXYQJHXBMM-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	in-vitro
CC(C)COc1ccccc1C(N)=O	8101914	FVPWCKBAQIZSFS-UHFFFAOYSA-N	193.246	1.820	0	50	ADAA	
COC(=O)/C=C\c1cc(O)ccc1O	13719806	BQCNSTFWSKOWMA-DJWKRKHSSA-N	194.186	1.284	0	50	ADAA	in-vitro
O=C(O)c1cc(F)nc(F)c1	16158462	UDPPKJDEENEJQG-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	
C[C@@H]1CN(c2ccccc2)NC1=O	17989002	ZZEYCGJAYIHIAZ-MRVPVSSYSA-N	176.219	1.174	0	50	ADAA	
CNC(=O)[C@H]1C[C@@H]1c1ccccc1	34529163	XVWVXYDOVFHJSI-ZJUUUORDSA-N	175.231	1.536	0	50	ADAA	
Cc1cc(N)ccc1N1CCOCC1	36720499	KNOTXXUXSBIPQW-UHFFFAOYSA-N	192.262	1.414	0	50	ADAA	in-vitro
CC/C(C)=C\CCO	39244929	OPKSUXHYTUKXGR-ALCCZGGFSA-N	114.188	1.725	0	50	ADAA	
Cn1cnc2c(C(=O)O)cccc21	45238292	KANGLPGGTDOWJO-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
Nc1nc(N)c(Cl)cc1Cl	62701811	KWEGYRPBWSGDTR-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	
COc1ccccc1[C@H](C)NC(C)=O	70218318	FDMURJVAHHFDMZ-QMMMGPOBSA-N	193.246	1.892	0	50	ADAA	
O=C(O)c1ccc2cc[nH]c(=O)c2c1	82767311	POVYCMYIJRLRGP-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
c1cc2c3[nH]ccn3cnc-2n1	87493593	MNYXVVVQTZCMLV-UHFFFAOYSA-N	158.164	1.162	0	50	ADAA	
COC(=O)c1c[nH]c2ccncc12	95093439	LAACYBDGZPXTJM-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
CCOC(=O)c1cnnc(Cl)c1	95917532	DZSYDSVXAOQGNB-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	
CC[C@@H]1C(=O)CC[C@H](C(=O)O)[C@@H]1C	101369206	DQRYHACIWBOXLC-CSMHCCOUSA-N	184.235	1.712	0	50	ADAA	
NC(=O)c1cccc(OCC2CC2)c1	113301702	XVNQLLCQOUYRFK-UHFFFAOYSA-N	191.230	1.574	0	50	ADAA	
Cc1cc(C(N)=O)cc(Cl)n1	114150050	OWXORRMQUDENAB-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	in-vitro
CCCOc1ccc(C=O)cc1O	116140555	PMCWOGATSZLJKS-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	
CCOC(=O)COc1cccc(O)c1	138033154	QSELHKIYIMPZOM-UHFFFAOYSA-N	196.202	1.334	0	50	ADAA	
NC(=O)Cc1ccc(Cl)cc1F	146996937	JMACNISDPAKCJZ-UHFFFAOYSA-N	187.601	1.507	0	50	ADAA	
COC(=O)C(C)(C)c1cccc(O)c1	148384283	QMLRGHYMXKKBHD-UHFFFAOYSA-N	194.230	1.843	0	50	ADAA	in-vitro
Cc1ncccc1[C@@H](C)O	162266126	UGNWYUKGPPJQGB-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	
C[C@]12C=C[C@H](O)C[C@@H]1C[C@@H](O)CC2	216300348	LCDRGHHSGHFUSB-VPOLOUISSA-N	182.263	1.475	0	50	ADAA	
O=Cc1c(F)ccc(F)c1C(=O)O	685945597	RBLPZDFPVHBWMK-UHFFFAOYSA-N	186.113	1.476	0	50	ADAA	
CCOC(OCC)(OCC)OCC	388402	CWLNAJYDRSIKJS-UHFFFAOYSA-N	192.255	1.744	0	50	ADAA	
NC[C@H](O)c1ccc(Cl)cc1	1671533	QPHAZZJNYDEVHL-QMMMGPOBSA-N	171.627	1.332	0	50	ADAA	biogenic,in-vitro
CCN[C@@H](C)[C@H](O)c1ccccc1	2000763	BLJJUBZZYWYZNR-ONGXEEELSA-N	179.263	1.718	0	50	ADAA	in-vitro
C[C@@H]1CCCS1	2039245	AJPGNQYBSTXCJE-RXMQYKEDSA-N	102.202	1.902	0	50	ADAA	in-vitro
CC(C)NC[C@@H]1CCCO1	2518412	PELLLKANMONICH-QMMMGPOBSA-N	143.230	1.163	0	50	ADAA	
O=C(O)Cn1ncc2ccccc21	2585103	ZNRZBEVYWWQQMN-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
OCc1cccc(N2CCCC2)n1	12370226	INCLVFBQYYTJLC-UHFFFAOYSA-N	178.235	1.174	0	50	ADAA	in-vitro
CCCc1nc(CN)cs1	19092529	ROUXKFOZFGKLNQ-UHFFFAOYSA-N	156.254	1.554	0	50	ADAA	in-vitro
OCc1cc(C2CC2)on1	19093098	NUYRQGMZXHHVQB-UHFFFAOYSA-N	139.154	1.044	0	50	ADAA	in-vitro
CCCNC(=O)c1cccc(O)c1	19836932	BGOKXRSVSLGTAT-UHFFFAOYSA-N	179.219	1.532	0	50	ADAA	in-vitro
Cc1ccc(N(C)C)cc1N	21953356	RSAVZMLVLNTTOW-UHFFFAOYSA-N	150.225	1.643	0	50	ADAA	
COC(=O)/C=C\c1ccsc1	27645338	ZBUKIESAKFXOHF-IHWYPQMZSA-N	168.217	1.934	0	50	ADAA	in-vitro
CCc1nc(-c2cccc(N)c2)no1	32918075	CCCJFRBTBUSWBP-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	
CCOC(=O)C[C@H]1CCNC[C@H]1C	34517222	PUEZACXRXDUMTB-RKDXNWHRSA-N	185.267	1.185	0	50	ADAA	in-vitro
CNCCC(C)(C)C	35604927	WAZBVLOECYSDDA-UHFFFAOYSA-N	115.220	1.642	0	50	ADAA	in-vitro
CCOC(=O)c1csc(C=O)n1	39123378	YKOVJIFWXRQGNC-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	in-vitro
C[C@]1(O)CCC[C@@H]2C[C@@H]21	43761699	MLCSQPJVFGFBLU-CSMHCCOUSA-N	126.199	1.557	0	50	ADAA	
Brc1ccn2cnnc2c1	44831678	JDEILNJRIPGRER-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
Cc1c(F)cccc1[C@H](N)CO	72197310	GVNZWQHIVZKYMX-SECBINFHSA-N	169.199	1.126	0	50	ADAA	
CCOC(=O)c1occc1N	82046738	HXELJVYXYWJKFL-UHFFFAOYSA-N	155.153	1.039	0	50	ADAA	
C[C@H]1CCCCN1[C@H](C)C(=O)O	101001412	XTWLLIPDGZRPDD-JGVFFNPUSA-N	171.240	1.334	0	50	ADAA	in-vitro
C[C@H]1CCCCN1[C@H](C)CC(=O)O	101312186	LICCVDJZFCJLHJ-DTWKUNHWSA-N	185.267	1.724	0	50	ADAA	
COc1ccc2c(c1O)CCNC2	107338529	OKNLTAIWFAQUCQ-UHFFFAOYSA-N	179.219	1.047	0	50	ADAA	
CC[C@H]1N=C(C)CS1	116062554	GKTIVNKILASSAW-LURJTMIESA-N	129.228	1.930	0	50	ADAA	
Nc1nccc2ccc(O)cc12	141011088	RXUCSGSFYHUFFS-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
C[C@@H](O)c1c(N)cccc1Cl	145553102	SCKNDGHEDFYSJP-RXMQYKEDSA-N	171.627	1.976	0	50	ADAA	
CC(C)(C)OC(=O)n1ccc(CO)n1	238106218	IVSAARZGKHAONE-UHFFFAOYSA-N	198.222	1.159	0	50	ADAA	
CNC(=O)Nc1ccnc(C)c1Cl	306503659	PYSMMZJESOQRKO-UHFFFAOYSA-N	199.641	1.795	0	50	ADAA	
CCCCn1cncc(F)c1=O	335592591	ZSBYNYFJIFRMBG-UHFFFAOYSA-N	170.187	1.183	0	50	ADAA	
CCN(CCN)Cc1cccc(N)c1	629558405	ZGBPTDOMSOYKML-UHFFFAOYSA-N	193.294	1.049	0	50	ADAA	
Oc1cccc(-c2ncccn2)n1	715738928	QDFMTARAPLKMMI-UHFFFAOYSA-N	173.175	1.244	0	50	ADAA	
O=C(O)[C@H]1CS[C@H](c2ccco2)N1	138345	VYGBVPOHBURDGB-IYSWYEEDSA-N	199.231	1.068	0	50	ADAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C[C@H]2O	299209	XGYBHRIFVITMPY-ONOSFVFSSA-N	198.262	1.648	0	50	ADAA	biogenic,in-vitro
O=C(O)c1nccc2ccccc12	388303	XAAKCCMYRKZRAK-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
CC(=O)SCCc1ccncc1	1446463	SKXOSCYOXNMXIT-UHFFFAOYSA-N	181.260	1.904	0	50	ADAA	in-vitro
CCOC(=O)C(F)(F)Cl	1691290	GVCAWQUJCHZRCB-UHFFFAOYSA-N	158.531	1.381	0	50	ADAA	
C1CC[C@@H]2NCCC[C@@H]2C1	1693266	POTIYWUALSJREP-IUCAKERBSA-N	139.242	1.929	0	50	ADAA	in-vitro
NCCc1c(F)cccc1F	2380370	ADHKZSNGELMMAG-UHFFFAOYSA-N	157.163	1.466	0	50	ADAA	in-vitro
Cc1occc(=O)c1OC(=O)C(C)C	2384607	VSBHYRPUJHEOBE-UHFFFAOYSA-N	196.202	1.510	0	50	ADAA	endogenous,in-man
COc1ccc([C@@H]2CCNC2)cc1	2509809	UPSZBLIRYUFEOF-SNVBAGLBSA-N	177.247	1.772	0	50	ADAA	in-vitro
O=Cc1cc(O)c(F)c(F)c1	2539968	AHLQVIZDRGIKHH-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
COC(=O)C[C@@H](O)c1ccccc1	2582830	VZHHCQFCDCJKIX-SECBINFHSA-N	180.203	1.283	0	50	ADAA	
C=C(C(=O)OC)c1ccccc1	3650299	GQTXKEVAUZYHGE-UHFFFAOYSA-N	162.188	1.873	0	50	ADAA	in-vitro
c1coc(-c2nn3cnnc3s2)c1	8706353	CHPSLBLSLIVYTB-UHFFFAOYSA-N	192.203	1.446	0	50	ADAA	
O=C(Nc1cccnc1)C(F)(F)F	13208177	KNGWJNVUCYDZJE-UHFFFAOYSA-N	190.124	1.582	0	50	ADAA	in-vitro
Nc1cccc(-n2cccn2)c1	13479954	GDTZRPGWZFOSSY-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
CCCNC(=O)c1ccc(C)c(N)c1	19092763	WKCKYTBTONLULO-UHFFFAOYSA-N	192.262	1.717	0	50	ADAA	
CC(=O)c1ccc(N)c(O)c1	26895550	WZAPYTYGOKOEEK-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
CCOc1nccn2ccnc12	27073987	UBQBEFFQTCEJDP-UHFFFAOYSA-N	163.180	1.128	0	50	ADAA	in-vitro
OCc1sc(Cl)nc1Cl	38672023	DGNCUHDHEDTUSH-UHFFFAOYSA-N	184.047	1.942	0	50	ADAA	in-vitro
CC[C@H]1CCNC1	39258933	DZFFQSFNUBWNSF-LURJTMIESA-N	99.177	1.006	0	50	ADAA	in-vitro
C[C@]12C=CC=C[C@@]1(C)CS(=O)(=O)C2	43761739	IYWDAKXUIKNQOF-AOOOYVTPSA-N	198.287	1.553	0	50	ADAA	
F[C@H]1CCCNCC1	44682184	DTWNFDNWLGXYGK-LURJTMIESA-N	117.167	1.098	0	50	ADAA	in-vitro
O=S1(=O)C=C2C=CCC[C@@H]2C1	45027858	MDIYOYBCUKMBGB-MRVPVSSYSA-N	170.233	1.265	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H]1CCCCN1	55161070	MESKMUAFJDWOAR-QMMMGPOBSA-N	185.267	1.470	0	50	ADAA	in-vitro
CC[C@@H](NC)C(F)(F)F	78678317	HBJRPYBKMFUJPL-SCSAIBSYSA-N	141.136	1.547	0	50	ADAA	
CC1(C)C[C@@H]2C[C@@H]1[C@H](O)C2	104307531	LRRVODUFJVBLJK-BWZBUEFSSA-N	140.226	1.803	0	50	ADAA	
CC(C)(O)c1ccc(Cl)nn1	115001729	XIYLFAZRGGRFKD-UHFFFAOYSA-N	172.615	1.357	0	50	ADAA	
O=Cc1nc(C2OCCO2)cs1	306313196	LSJFFPVNMMDWDT-UHFFFAOYSA-N	185.204	1.001	0	50	ADAA	
CC1=CCCN(c2ncc(F)cn2)C1	335698970	ZOBXERNSRVSUFI-UHFFFAOYSA-N	193.225	1.772	0	50	ADAA	
Cc1n[nH]c(C)c1Cl	35825	JGTUBTJLRQIMAB-UHFFFAOYSA-N	130.578	1.680	0	50	ADAA	in-vitro
Cc1ccccc1N1CCNCC1	66076	WICKLEOONJPMEQ-UHFFFAOYSA-N	176.263	1.405	0	50	ADAA	in-vitro
CCC(=O)N1C(=O)OC[C@@H]1C(C)C	389575	HOWPHXVPNNPSAZ-SSDOTTSWSA-N	185.223	1.400	0	50	ADAA	in-vitro
NNc1ccc(Cl)cc1F	1494959	XPCUCLZMXMWSNS-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)c1cccs1	1596554	VKSDKUXHVLZDHO-UHFFFAOYSA-N	198.243	1.884	0	50	ADAA	in-vitro
OC[C@@H]1C[C@@H]1c1ccccc1	1767920	CEZOORGGKZLLAO-VHSXEESVSA-N	148.205	1.782	0	50	ADAA	
Fc1cccc([C@@H]2CCNC2)c1	2243528	RQGYSXVZGVZRPG-SECBINFHSA-N	165.211	1.903	0	50	ADAA	in-vitro
NCCc1ccc(F)c(F)c1	2380364	DMXDNYQJKIUMMR-UHFFFAOYSA-N	157.163	1.466	0	50	ADAA	in-vitro
COc1ncc(Br)cn1	2540622	DWVCZDMMGYIULX-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
Cc1ccc([C@@](C)(N)C(=O)O)cc1	2582485	KTSIQFUCAZXVBY-SNVBAGLBSA-N	179.219	1.254	0	50	ADAA	in-vitro
CCOc1ccc(NN)cc1	3676530	LPOSDRDCHBRQLT-UHFFFAOYSA-N	152.197	1.371	0	50	ADAA	in-vitro
OCc1ccc2c(c1)OCCCO2	4271796	FREFWPXUSXRBLF-UHFFFAOYSA-N	180.203	1.340	0	50	ADAA	in-vitro
C[C@H](O)[C@H]1C=CCCC1	5735377	FRVOBIGHGFLOGN-YUMQZZPRSA-N	126.199	1.724	0	50	ADAA	
Cc1ccc(N)c(F)c1F	12359276	HMDHQYKNBZEFTH-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
CN[C@H]1CCc2ccccc21	12505625	AIXUYZODYPPNAV-JTQLQIEISA-N	147.221	1.893	0	50	ADAA	in-vitro
c1csc(CNC2CC2)n1	15635641	ACDDRSZQTWAHFC-UHFFFAOYSA-N	154.238	1.395	0	50	ADAA	in-vitro
COc1ccc(C)cc1CN	20282518	XQXMDYVBIZPDHE-UHFFFAOYSA-N	151.209	1.462	0	50	ADAA	
Cc1n[nH]c2cnccc12	26053261	NUOYUBYDFVQGGN-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)C[C@@H]1CCCCC1=O	34061383	OTPHUJJJZNBFAV-IUCAKERBSA-N	198.262	1.945	0	50	ADAA	
CCCOC(=O)[C@H]1CCCCN1	37025303	CGDLELKSYAEMLJ-MRVPVSSYSA-N	171.240	1.082	0	50	ADAA	
Nc1cnc2c(c1)CCCC2	39048312	YAUWAMCOBNCBCD-UHFFFAOYSA-N	148.209	1.543	0	50	ADAA	in-vitro
Clc1ncc2cn[nH]c2n1	44682212	CZAPPYRAFCOFOL-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
Cc1cnc(F)c(C=O)c1	71255536	LBGLREDARSUQNR-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	in-vitro
CC(=O)[C@H](C)C(=O)Nc1ccccc1	71773894	RNZCXQSXXMSWPG-QMMMGPOBSA-N	191.230	1.850	0	50	ADAA	
Cc1cncc2cn[nH]c12	72231308	LBACMDPWXNOVSL-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
Brc1cnn2ccncc12	95831402	BQEQQUBYZMIBOT-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](N)CC1	100008245	KSMVBYPXNKCPAJ-LJGSYFOKSA-N	113.204	1.524	0	50	ADAA	in-vitro
CC(C)(F)CCN	107114289	PUAGMMGBTMAYQO-UHFFFAOYSA-N	105.156	1.083	0	50	ADAA	in-vitro
CCCN(C#N)CC	139311023	IBDVDHDQGIATOQ-UHFFFAOYSA-N	112.176	1.199	0	50	ADAA	
CC1(C)C(=O)Nc2cc(Cl)ncc21	143405290	IPSQETGNCBNAQI-UHFFFAOYSA-N	196.637	1.965	0	50	ADAA	
Cc1cccc2cnn(C)c12	147301420	JCBUCXVYWVRNMK-UHFFFAOYSA-N	146.193	1.882	0	50	ADAA	in-vitro
OCc1nc(C(F)(F)F)ccc1F	238729953	SOCVYXYQQBQIRQ-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
CCOC(=O)c1cnc(C2CC2)[nH]1	259909791	YOHDVEJZTVDRHN-UHFFFAOYSA-N	180.207	1.464	0	50	ADAA	
CC(C)C1=C[C@H]2C(=O)NC=N[C@H]2S1	307082357	AQFLFIVBEGQSOM-RCOVLWMOSA-N	196.275	1.374	0	50	ADAA	
C[C@H](N)C12CCC(CC1)C2	642821047	QCSSIIWILLHOHY-UEJVZZJDSA-N	139.242	1.914	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@@H]1N(C)C	725358715	AXVPMSJWLMFBHU-APPZFPTMSA-N	155.241	1.306	0	50	ADAA	
Nc1ccc(-n2ccc(O)n2)c(F)c1	950756118	QJOHJHACDUMHSI-UHFFFAOYSA-N	193.181	1.299	0	50	ADAA	
N[C@H]1CCCOC12CCC2	1772717264	NDHCLIXZIAMFAE-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
Nc1ccc(C(=O)O)c(F)c1	170377	QHERSCUZBKDVOC-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
CCc1cccc(OC(=O)NC)c1	399076	OVFHLBQEDQHIGJ-UHFFFAOYSA-N	179.219	1.967	0	50	ADAA	
CCOC(=O)c1cscn1	2510760	XDOKFEJMEJKVGX-UHFFFAOYSA-N	157.194	1.320	0	50	ADAA	in-vitro
O=C1Cc2cc(F)c(F)cc2N1	2572576	MSOLDJZABLHVER-UHFFFAOYSA-N	169.130	1.459	0	50	ADAA	in-vitro
Clc1ncnc2nc[nH]c12	4807217	ZKBQDFAWXLTYKS-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
Cc1ccccc1N(C=O)CC(=O)O	6207918	WDBUEVQMFGRABC-UHFFFAOYSA-N	193.202	1.042	0	50	ADAA	
Cc1ccc(C(=S)NCCO)cc1	6668107	OHDUKQYXRSCVDS-UHFFFAOYSA-N	195.287	1.252	0	50	ADAA	
CCOC[C@H]1CCCNC1	12137867	HOSUXBKDVIAMEG-QMMMGPOBSA-N	143.230	1.023	0	50	ADAA	in-vitro
Cc1ccccc1C1(N)CC1	12463035	FDPOMQRUQMOUTC-UHFFFAOYSA-N	147.221	1.943	0	50	ADAA	in-vitro
Nc1c[nH]c2ncccc12	14984902	HCTKTFWOSSBSIL-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
COc1nc(C)ccc1C(=O)O	31775917	CLNDEEXLZYTRKR-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
Cc1ccc2c(n1)NCCC2=O	38888146	JRMULBRHYILQJJ-UHFFFAOYSA-N	162.192	1.388	0	50	ADAA	in-vitro
CC(C)c1cnc(N)s1	38948732	MENMPXBUKLPJKR-UHFFFAOYSA-N	142.227	1.849	0	50	ADAA	in-vitro
Oc1cnn(-c2ccc(F)cc2)c1	39334327	QRZKTHXGLQTSDM-UHFFFAOYSA-N	178.166	1.717	0	50	ADAA	
Cc1cncc(F)c1C(=O)O	85217636	MTFOBDOIKWBSQO-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	
O=C1N[C@]23CC=CC[C@@]12CCC3	100758883	OFEBPXIGIMLSQQ-ZJUUUORDSA-N	163.220	1.375	0	50	ADAA	
COC(=O)CC[C@@H](C)CC(C)=O	196669412	ANUTUOGPBVZSJE-SSDOTTSWSA-N	172.224	1.555	0	50	ADAA	
CCC[C@@]1(C(=O)OC)CCCN1	204355017	GNAGNRYPVFRSKN-VIFPVBQESA-N	171.240	1.082	0	50	ADAA	
Cc1cc(C(=O)O)c2[nH]cnc2c1	238542206	FLCUXHCHDAJZLA-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
O=Cc1cnc(F)cc1OC(F)F	263623338	GQVJTHHXTYLTKH-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CC1(C)CC[C@@H](C(=O)O)CO1	306147553	QJOGISLWWSNCOS-ZCFIWIBFSA-N	158.197	1.276	0	50	ADAA	
CC(=O)N1C[C@H](C)[C@H](C)[C@@H]1C	307355392	YKHBYXPNQTZHBZ-FXQIFTODSA-N	155.241	1.509	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H](C2CCCC2)CN1	675059385	HAZPCRPHTKOLCY-ZJUUUORDSA-N	197.278	1.629	0	50	ADAA	
COC(=O)[C@H]1C[N@@]1C1CCCCC1	1857525974	WJRLJFQKMXKRNE-KOLCDFICSA-N	183.251	1.176	0	50	ADAA	
CS[C@H]1CNC2(CCOCC2)C1	1857783965	WGEDPQBYNGMEAV-MRVPVSSYSA-N	187.308	1.261	0	50	ADAA	
CC(=O)Nc1ccccc1NC(C)=O	128926	RLARNJBPODGLAZ-UHFFFAOYSA-N	192.218	1.603	0	50	ADAA	in-vitro
c1ccc(-n2ccnc2)cc1	160340	SEULWJSKCVACTH-UHFFFAOYSA-N	144.177	1.872	0	50	ADAA	in-vitro
CC1=CC=C[C@@H](C)C(=O)N1	336878	RSWQTXPZPPMXQB-ZCFIWIBFSA-N	137.182	1.212	0	50	ADAA	
CCc1cc2nc(C)cc(C)[n+]2o1	408852	MEAKDWJJMJNCFJ-UHFFFAOYSA-N	177.227	1.593	0	50	ADAA	
OCc1ccc2[nH]ncc2c1	1435963	UIXLZPHPSJUXBX-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
NCc1nccn1Cc1ccccc1	2506140	WAKASDKZDPCQPA-UHFFFAOYSA-N	187.246	1.390	0	50	ADAA	
COc1cccc(C)n1	2526719	WIMNZMOEBDPZTB-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	in-vitro
CCn1ncc([C@H](C)N)c1C	2534289	DNLQBUDAUQRNQA-LURJTMIESA-N	153.229	1.231	0	50	ADAA	
C[C@@H](O)C1CCC1	2600029	PFGPCAYJUYSJJS-RXMQYKEDSA-N	100.161	1.167	0	50	ADAA	in-vitro
COc1nc(Br)cs1	4198785	OZROWEIIPIELCJ-UHFFFAOYSA-N	194.053	1.914	0	50	ADAA	in-vitro
NCc1ccc2ncccc2c1	4202970	RZIPENSSTUBRAA-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CC[C@@H](C)C(=O)OC	4521669	OCWLYWIFNDCWRZ-RXMQYKEDSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
O=C1Cc2ccccc2C=CN1	5604749	WUYVQJOTPXVUIS-UHFFFAOYSA-N	159.188	1.330	0	50	ADAA	in-vitro
Cc1ccc2nc(CCN)[nH]c2c1	5818387	BQXLLXSCNRJESI-UHFFFAOYSA-N	175.235	1.373	0	50	ADAA	in-vitro
FC(F)(F)F	8214569	TXEYQDLBPFQVAA-UHFFFAOYSA-N	88.003	1.476	0	50	ADAA	in-vitro
NNc1ccc(Br)cn1	8700532	QYQLEYTXFMOLEI-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](C)C[C@@H]1O	14807058	RUADGOLRFXTMCY-CSMHCCOUSA-N	128.215	1.803	0	50	ADAA	in-vitro
C1CCN(C[C@H]2CCCNC2)CC1	16124095	RJGUFVISCJPEBP-NSHDSACASA-N	182.311	1.472	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@H](C)C1=O	32219663	RYLWOWNENNPXNW-NKWVEPMBSA-N	170.208	1.165	0	50	ADAA	
COC(=O)c1cccc(OC)c1N	32221697	YJEZEMGLLFLMDF-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
Nc1cccc(OC(F)(F)F)c1N	71790241	DGRRQMLGFKOEAE-UHFFFAOYSA-N	192.140	1.750	0	50	ADAA	in-vitro
CC(C)Oc1cc(O)cnc1F	95616407	NKKFMPJUJXMLOX-UHFFFAOYSA-N	171.171	1.714	0	50	ADAA	in-vitro
CCCCNC(C)(C)[P@H](=O)O	95913251	WCXWARPXYQCRPP-UHFFFAOYSA-N	179.200	1.579	0	50	ADAA	in-man
CCOC(=O)CN1C[C@H]2CC[C@H]1C2	101613047	YZKHJLZDYSGWIT-IUCAKERBSA-N	183.251	1.034	0	50	ADAA	
Nc1cc(O)cc(C(=O)O)c1Cl	142504333	ZOWHGRWSBXZLFA-UHFFFAOYSA-N	187.582	1.326	0	50	ADAA	in-vitro
CN[C@@H]1CC[C@@H](C)[C@H](C(=O)OC)C1	725358862	MUBNPQGWESJWFX-IWSPIJDZSA-N	185.267	1.184	0	50	ADAA	
Cc1cnc([C@@H](O)C(F)(F)F)o1	1554770426	NTSLSUYMHREDSC-SCSAIBSYSA-N	181.113	1.579	0	50	ADAA	
O=C(c1ccco1)[C@H](O)c1ccco1	119817	MIJRFWVFNKQQDK-SECBINFHSA-N	192.170	1.789	0	50	ADAA	in-vitro
C[C@@H](NCc1ccccc1)C(=O)O	129356	RLIHXKPTGKETCC-MRVPVSSYSA-N	179.219	1.249	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)OCO2	158540	VDVJGIYXDVPQLP-UHFFFAOYSA-N	166.132	1.114	0	50	ADAA	endogenous,in-man
CC(C)CSc1nsc(N)n1	375149	CUPXDLFJQMGVSK-UHFFFAOYSA-N	189.309	1.868	0	50	ADAA	
NCCc1cccc(F)c1	389670	AUCVZEYHEFAWHO-UHFFFAOYSA-N	139.173	1.327	0	50	ADAA	in-vitro
O=C1CCCc2[nH]ccc21	389705	KASJZXHXXNEULX-UHFFFAOYSA-N	135.166	1.534	0	50	ADAA	
CCNc1ccccc1C(=O)O	397404	SPEGUNZOHLFGCL-UHFFFAOYSA-N	165.192	1.817	0	50	ADAA	biogenic
c1ccc2[nH]c([C@H]3CCCN3)nc2c1	572721	FHGVBMUGKDNVNB-SNVBAGLBSA-N	187.246	1.987	0	50	ADAA	in-vitro
COc1ccc(C)c(C(=O)O)c1	1632799	OJDIEULKBFEZGD-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	in-vitro
O=C1CCCc2ncccc21	4202724	YHHBKPWMEXGLKE-UHFFFAOYSA-N	147.177	1.601	0	50	ADAA	in-vitro
OC1(c2ccccc2)CCNCC1	4804219	KQKFQBTWXOGINC-UHFFFAOYSA-N	177.247	1.258	0	50	ADAA	in-vitro
CO[C@H]1CC=CCC1	5998166	WKERHKCHQLXWPY-ZETCQYMHSA-N	112.172	1.742	0	50	ADAA	
O=C(O)c1cc(C(F)(F)F)ccn1	12955864	BPRWTROIQXSSOC-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
COc1cc(O)cc(C=O)c1	13481365	FGQOOHJZONJGDT-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	
Cc1ccc2ncc(CN)n2c1	19767715	CUHMZCGKUIOMAO-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
C[C@@]1(O)CCN(Cc2ccccc2)C1	38526294	SSWHTEXLCLEUBQ-GFCCVEGCSA-N	191.274	1.643	0	50	ADAA	in-vitro
CSc1nc(Br)n[nH]1	40457279	VPIIPESHRNBIQT-UHFFFAOYSA-N	194.057	1.289	0	50	ADAA	in-vitro
NC(=O)c1cc(Br)co1	72284351	UDNSRLLRTQICFU-UHFFFAOYSA-N	189.996	1.141	0	50	ADAA	in-vitro
CCOc1ccccc1CNNC	95917802	FYGONLCLFUTQMV-UHFFFAOYSA-N	180.251	1.309	0	50	ADAA	
O=C(c1ccco1)[C@H](O)c1ccoc1	110089857	DKLKXDNSZSLWQH-SECBINFHSA-N	192.170	1.789	0	50	ADAA	
c1ccc2c(c1)CCCC21CNC1	196367627	SNAGUUAVKYHINQ-UHFFFAOYSA-N	173.259	1.864	0	50	ADAA	
CCO/C=C(\C)C(=O)OC	201549535	RKFXXSSAWMKITB-AATRIKPKSA-N	144.170	1.100	0	50	ADAA	
COC(=O)c1cc(C=O)c(C)s1	213831030	JZWQZIVRWLNXRF-UHFFFAOYSA-N	184.216	1.656	0	50	ADAA	
Cc1cc2c(c(N(C)C)n1)NCCC2	225393585	BLPVMHIDANEBGA-UHFFFAOYSA-N	191.278	1.814	0	50	ADAA	
O=Cc1ccc(F)nc1Cl	238627294	LVJGFCBDVHUDQR-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
O[C@]12CCC[C@H]3C[C@@H](C[C@H]31)C2	247712018	KHIWYQURHGIVJT-QEYWKRMJSA-N	152.237	1.948	0	50	ADAA	
COC(=O)C(C)(C)C1=CCNCC1	257916790	BPEYDCSFNYKMND-UHFFFAOYSA-N	183.251	1.105	0	50	ADAA	
COC(=O)Cc1ccsc1	156981	RZGRWVULDSXQSM-UHFFFAOYSA-N	156.206	1.464	0	50	ADAA	
OC1CCN(Cc2ccsc2)CC1	200753	JQJVNJKLFUBEBG-UHFFFAOYSA-N	197.303	1.705	0	50	ADAA	in-vitro
Oc1cccnc1CN1CCCC1	393919	JUNVYXJFFGIRNO-UHFFFAOYSA-N	178.235	1.383	0	50	ADAA	in-vitro
C1CC[C@H]2OCOC[C@@H]2C1	397828	HCKOFNAZWWTBQN-JGVFFNPUSA-N	142.198	1.550	0	50	ADAA	
CC(=O)Nc1c(C)cc(O)cc1C	844924	IZHSFKZROSCMKK-UHFFFAOYSA-N	179.219	1.967	0	50	ADAA	in-vitro
CC(=O)c1cccc(OCC(=O)O)c1	1681621	VDZJGFDUSYCVJA-UHFFFAOYSA-N	194.186	1.353	0	50	ADAA	in-vitro
CCNc1ccccn1	2525323	CXGFWBPQQXZELI-UHFFFAOYSA-N	122.171	1.513	0	50	ADAA	in-vitro
C=Cc1cccc[n+]1C	2558006	DTJIKSRARSRPBU-UHFFFAOYSA-N	120.175	1.154	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)c(F)c1	2598027	ALFWHEYHCZRVLO-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
CC[C@H](C)NCc1cccnc1	5823235	VPTLWUJKNPIUIP-VIFPVBQESA-N	164.252	1.970	0	50	ADAA	in-vitro
NCc1cccc(CN2CCCC2)c1	6677785	RTUWXPVILJUANC-UHFFFAOYSA-N	190.290	1.741	0	50	ADAA	in-vitro
CC(=O)Nc1cc(N)ccc1Cl	12379570	KVTQSFAUWXNUGN-UHFFFAOYSA-N	184.626	1.881	0	50	ADAA	in-vitro
O=C(O)c1ccn(-c2ccccc2)n1	14684057	LAWUBNJMRGMNQD-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
CN1CCC(CCC(=O)O)CC1	19090701	PXRPKCZPIPJKJB-UHFFFAOYSA-N	171.240	1.193	0	50	ADAA	
c1coc(-c2csc3[n+]2CCN3)c1	33779816	DHYPYHUCGZMJCS-UHFFFAOYSA-O	193.251	1.721	0	50	ADAA	
Clc1cc[nH]n1	33949376	IJPFBRONCJOTTA-UHFFFAOYSA-N	102.524	1.063	0	50	ADAA	
c1ccc(COC2CCNCC2)nc1	36963150	ITOWWMNWQAMHSK-UHFFFAOYSA-N	192.262	1.350	0	50	ADAA	in-vitro
O=C(c1cnccn1)C(F)(F)F	69049093	UYYMVPDMBZSBCQ-UHFFFAOYSA-N	176.097	1.222	0	50	ADAA	in-vitro
CC1(C)CN(C#N)CCS1	133312008	WUJJRTSLIHOLCA-UHFFFAOYSA-N	156.254	1.295	0	50	ADAA	
COC(=O)c1cccc(C(F)F)n1	140342344	YGMCFQRXTSGTNU-UHFFFAOYSA-N	187.145	1.806	0	50	ADAA	
N[C@@H]1CCNC[C@@H]1C1CCCCC1	211440717	IVLCCERKOYOTDR-GHMZBOCLSA-N	182.311	1.504	0	50	ADAA	
COc1cc(C(F)(F)F)cnc1N	238337442	RYBONBXERNXXAN-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
COC(=O)c1ccc(N)c(C2CC2)c1	238399959	JBZSPPTWLZNDBH-UHFFFAOYSA-N	191.230	1.933	0	50	ADAA	
O=C1Nc2cc(O)c(Cl)cc2C1=O	238723932	WUBUDHMLLNMEJS-UHFFFAOYSA-N	197.577	1.180	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H](F)C[C@H]2C1	257819614	FJEZIIVXZSHWCW-SOSBWXJGSA-N	143.205	1.472	0	50	ADAA	
CC[C@@H](C)CNCc1cn(C)cn1	308325133	FGTAVTZRJFADGQ-SECBINFHSA-N	181.283	1.556	0	50	ADAA	
CS(C)(=O)=Nc1ccccc1O	536948700	LDIYRGGFDHLLHC-UHFFFAOYSA-N	185.248	1.751	0	50	ADAA	
C=CC(=O)Nc1ccc2ocnc2c1	1772718344	BCNKHPYLNUOBMD-UHFFFAOYSA-N	188.186	1.952	0	50	ADAA	
C=CC(=O)N[C@H](C(F)F)C1CCC1	1875386920	FDFZKEYUJBTQIJ-QMMMGPOBSA-N	189.205	1.722	0	50	ADAA	
COc1ccc(/C=C/C(=O)O)cc1O	156055	QURCVMIEKCOAJU-HWKANZROSA-N	194.186	1.499	0	50	ADAA	in-man,metabolite
CC(C)(C)S(=O)(=O)c1ccccn1	270957	QNLOZQVHMCYFOA-UHFFFAOYSA-N	199.275	1.654	0	50	ADAA	
Cc1ccc(N)cc1O	394645	DBFYESDCPWWCHN-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
C(=C/c1ccccc1)\Cn1cncn1	408010	QIXCXMCTKPLSML-QPJJXVBHSA-N	185.230	1.992	0	50	ADAA	
O=C(O)CCNCc1ccccc1	1649280	QRDUQWYMGXZIKM-UHFFFAOYSA-N	179.219	1.251	0	50	ADAA	in-vitro
CCC(C)(C)CO	1667605	XRMVWAKMXZNZIL-UHFFFAOYSA-N	102.177	1.415	0	50	ADAA	
CCCCNC(=O)NCc1ccco1	1677699	FPTZKKLEZIKCLG-UHFFFAOYSA-N	196.250	1.879	0	50	ADAA	
c1cnc2ccncc2c1	1847613	VSOSXKMEQPYESP-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)cc1Cl	2529202	BJZFMXJQJZUATE-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
Cc1cccc(NC(=O)NC(N)=O)c1	4006337	VKSLJNDJHJAORW-UHFFFAOYSA-N	193.206	1.195	0	50	ADAA	
Nc1ccc2c(c1)CCO2	4051722	YJMADHMYUJFMQE-UHFFFAOYSA-N	135.166	1.204	0	50	ADAA	in-vitro
COc1ccccc1[C@@H]1COCCN1	11803320	YRWHPTGNKPPZDT-JTQLQIEISA-N	193.246	1.356	0	50	ADAA	in-vitro
Cc1nn(C)c2ncnc(Cl)c12	11804373	RKCUSLQIKDPCGC-UHFFFAOYSA-N	182.614	1.325	0	50	ADAA	in-vitro
CC(C)[C@H](N)C(=O)NC1CCCC1	11958277	GRJJRKRYXRWSAK-VIFPVBQESA-N	184.283	1.029	0	50	ADAA	in-vitro
OCc1ccccc1N1CCCC1	12370293	QXIYEQQTAPJDBX-UHFFFAOYSA-N	177.247	1.779	0	50	ADAA	in-vitro
CCOC(=O)c1coc(C)n1	14984395	JRPMRQTZCURBRG-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
Cc1ccc(N2CCC(=O)N2)cc1	14985475	SVJPLZNMCJQWPJ-UHFFFAOYSA-N	176.219	1.236	0	50	ADAA	
COc1ccc2c(=O)cc[nH]c2c1	16124986	NQUPXNZWBGZRQX-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
Nc1cc(-c2cccnc2)ccn1	20357565	VZSPRDGYHFGDAY-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@H](c2ccccc2)C1	22638031	VRODIKIAQUNGJI-VIFPVBQESA-N	191.186	1.589	0	50	ADAA	in-vitro
NC(=S)c1cccnc1Cl	66054506	UIBDAMGTUPCTOT-UHFFFAOYSA-N	172.640	1.369	0	50	ADAA	
Nc1cc(F)c(Br)cn1	82046703	GGHBRLQYBZMEPV-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
COc1ccc(C[C@@H](F)C(=O)O)cc1	88157643	FJWJIRKWPOGGCM-SECBINFHSA-N	198.193	1.660	0	50	ADAA	
COC(=O)C(=O)c1ccccc1Cl	90412965	XWVVPXXXQOJCJV-UHFFFAOYSA-N	198.605	1.696	0	50	ADAA	
CCOC(=O)C[C@H]1CC1(F)F	95774557	ZRMMDRGFJWCHMN-YFKPBYRVSA-N	164.151	1.595	0	50	ADAA	in-vitro
CN1N=Cc2ccccc2CC1=O	144406220	FTLQNFDLQJSQKY-UHFFFAOYSA-N	174.203	1.035	0	50	ADAA	in-vitro
C[Si](C)(C)C1(CO)CC1	169828567	KJZWGUUAGQEBTL-UHFFFAOYSA-N	144.290	1.851	0	50	ADAA	
Cc1cc(CC(=O)O)cc(F)c1F	258155572	UQNASUZYJQRHLK-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
CCOC(=O)c1cc2cn[nH]c2s1	259842610	PSMTZOPUCQEKOU-UHFFFAOYSA-N	196.231	1.801	0	50	ADAA	
C[C@@]1(C(=O)O)OCCc2ccccc21	307302202	MZTBZOYHVWOFEG-LLVKDONJSA-N	192.214	1.559	0	50	ADAA	
C=CC(=O)N1CC(C)(C)OC[C@@H]1C	952879086	GDACHNGQRSFQMV-QMMMGPOBSA-N	183.251	1.198	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)CCCSC1	958528903	YHNYKZSNJKBAAL-DTWKUNHWSA-N	189.324	1.372	0	50	ADAA	
O=c1[nH]c2ccccc2n2cccc12	110639	LINHQLFBBDHSEJ-UHFFFAOYSA-N	184.198	1.781	0	50	ADAA	in-vitro
Cc1ccc(OCC(=O)O)c(C)c1	123148	XRTZHWXWLUGOAT-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vitro
CC1(C)C[C@@]2(CCCNC2)CCO1	198738	MFJRYPCIMRMWLA-LLVKDONJSA-N	183.295	1.945	0	50	ADAA	
O=C(O)c1ccc2ncccc2n1	1529138	XCFUFRWRMISKRZ-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
CCOc1ccccc1C(=O)OC	1599337	QAYQKAPOTVSWLS-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	in-vitro
O=C1CCN2CCc3cccc(c32)N1	3628406	QYVKRKVNZMJXRN-UHFFFAOYSA-N	188.230	1.391	0	50	ADAA	
C1CC(CNC[C@@H]2CCCO2)C1	5612781	VYNFOTRDWVGIRB-JTQLQIEISA-N	169.268	1.555	0	50	ADAA	in-vitro
O=C1OCCc2ccccc21	5934784	XVTAQSGZOGYIEY-UHFFFAOYSA-N	148.161	1.400	0	50	ADAA	in-vitro
O=Cc1c[nH]c2ncccc12	6513204	KAIWRKYDYWYFIT-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	biogenic,in-vitro
O[C@@H]1CCCC[C@@H]1F	15442004	LMYKFDDTPIOYQV-NTSWFWBYSA-N	118.151	1.259	0	50	ADAA	in-vitro
CNCC[C@@H](C)N1CCCC1	19088051	OXVWEKVYYQQSFI-SECBINFHSA-N	156.273	1.080	0	50	ADAA	
CC(C)c1noc([C@H]2CCCN2)n1	19089608	GSWFRCZSMPURBZ-SSDOTTSWSA-N	181.239	1.618	0	50	ADAA	in-vitro
CC(C)[C@@H](N)c1cccnc1	19091655	KOFGVEKRYFDMED-SECBINFHSA-N	150.225	1.737	0	50	ADAA	in-vitro
CC(C)NC(=O)[C@H](N)c1ccccc1	19516821	AOCWCZLEZLZYQF-SNVBAGLBSA-N	192.262	1.211	0	50	ADAA	
CC(C)(C)c1[nH]ncc1C(=O)O	20357814	CWYRBBYXHPMQBP-UHFFFAOYSA-N	168.196	1.405	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)CCNC2	22014374	QFGFDECCVRJKHK-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	in-vitro
CC(=O)c1c(C)noc1C	26515318	LNOJLNSJFRTBHL-UHFFFAOYSA-N	139.154	1.494	0	50	ADAA	in-vitro
CC[C@H](N)CN1CCCCC1	32497043	JIQRJXYTQMTWIY-VIFPVBQESA-N	156.273	1.210	0	50	ADAA	
CCN(CC)C[C@H](C)C(=O)OC	33506150	LIERAMMEIVRHCW-QMMMGPOBSA-N	173.256	1.137	0	50	ADAA	
CCN1CCCNC[C@@H]1C(C)C	34928975	PXRLGJYMPDOVAR-SNVBAGLBSA-N	170.300	1.326	0	50	ADAA	
CC(C)(C)OC(=O)CNC1CCCC1	37394061	AJWUSVUOAIUDGZ-UHFFFAOYSA-N	199.294	1.860	0	50	ADAA	
O=c1ccc2ccc(Cl)nc2[nH]1	39590656	VOFMYNBQUTUEOS-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
CC(C)(N)CNC(=O)OC(C)(C)C	39952148	KCBBEHBEAPOBSC-UHFFFAOYSA-N	188.271	1.248	0	50	ADAA	in-vitro
O=c1ccccn1OC1CCCC1	45069137	CGVOCIOXWNRLCE-UHFFFAOYSA-N	179.219	1.220	0	50	ADAA	
CCCc1nc(Br)no1	54956986	VEFOSXNCDRYUNJ-UHFFFAOYSA-N	191.028	1.785	0	50	ADAA	in-vitro
N[C@@H]1CCC(F)(F)C1	66351532	QLOHXGYAULHFOG-SCSAIBSYSA-N	121.130	1.133	0	50	ADAA	in-vitro
C[C@@]12CCNC[C@H]1C2	103528763	ZBMMYZWZFOMHSM-RQJHMYQMSA-N	111.188	1.006	0	50	ADAA	
COc1c(F)c(F)cc(C=O)c1F	113541670	DIZYRACQZPGHGP-UHFFFAOYSA-N	190.120	1.925	0	50	ADAA	
Cc1ccccc1C[S@](=O)O	142219631	DEHYDPKQLHKXOD-UHFFFAOYSA-N	170.233	1.717	0	50	ADAA	
Nc1nc(Cl)cc(Cl)c1C=O	146966599	PPTLGTNEHYDUGF-UHFFFAOYSA-N	191.017	1.783	0	50	ADAA	
O=Cc1nccc(OC(F)F)c1F	263624261	OUJHNRIIDCTLRJ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
c1cnc(N[C@H]2CCCOCC2)nc1	306305611	IVTNAEDLEXNSBW-VIFPVBQESA-N	193.250	1.458	0	50	ADAA	
O=c1c2occc2cnn1C1CC1	536960367	ZVHPVDZVGZKPON-UHFFFAOYSA-N	176.175	1.324	0	50	ADAA	
O=C(O)c1ccc2c(c1)COCCN2	1535543605	DKWIXUVWFLPQCY-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	
CC(C)(C)[C@H]1CC[C@H](C(=O)O)NC1	1772717382	XIJUECQQOOLWJN-JGVFFNPUSA-N	185.267	1.485	0	50	ADAA	
CC1(C)C[C@H]2[C@H](CN1)C2(F)F	1857782951	FNCQYSOOYHUQAA-WDSKDSINSA-N	161.195	1.640	0	50	ADAA	
OCCc1ccc(F)cc1	388332	MWUVGXCUHWKQJE-UHFFFAOYSA-N	140.157	1.361	0	50	ADAA	in-vivo
CCSc1ncc(C)cn1	399398	DIALNBZJLDKZRP-UHFFFAOYSA-N	154.238	1.897	0	50	ADAA	
CCN(CCO)c1ccc(C)cc1	406662	WULPPMCTKHSRAO-UHFFFAOYSA-N	179.263	1.814	0	50	ADAA	
CCCC(=O)[C@H](O)CCC	1576855	BVEYJWQCMOVMAR-SSDOTTSWSA-N	144.214	1.517	0	50	ADAA	endogenous,in-man
c1ccc2c(c1)COC2	2040452	SFLGSKRGOWRGBR-UHFFFAOYSA-N	120.151	1.717	0	50	ADAA	in-vitro
CC(=O)OCCOc1ccc(C)cc1	2522781	ZJMLZGKLUMJGSL-UHFFFAOYSA-N	194.230	1.937	0	50	ADAA	
CNCc1ccccc1F	2533932	AHIHZCXUWGORQO-UHFFFAOYSA-N	139.173	1.545	0	50	ADAA	in-vitro
Fc1cc(F)c2nc[nH]c2c1	4430748	WJXRBDCSUGXMOZ-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
CCc1ncc(C)[nH]1	4555707	ULKLGIFJWFIQFF-UHFFFAOYSA-N	110.160	1.281	0	50	ADAA	
Nc1ncc2ccccc2n1	5519265	CZAAKPFIWJXPQT-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(Cl)nc1	8324066	PMSOZHXVTCVGRS-UHFFFAOYSA-N	196.637	1.627	0	50	ADAA	
O=C(O)CCCc1ccccn1	12360601	HUWVYTTVLDALOP-UHFFFAOYSA-N	165.192	1.489	0	50	ADAA	in-vitro
NC(=O)c1cc2c(nc1Cl)CCC2	19089899	ACISBGYPISZSHX-UHFFFAOYSA-N	196.637	1.323	0	50	ADAA	in-vitro
C[C@@H](N)CN1CCc2ccccc2C1	22916993	KUENUWACNZYNKC-SNVBAGLBSA-N	190.290	1.392	0	50	ADAA	in-vitro
OC[C@@H]1CNc2ccccc21	24319179	LJVFBUDYUADYER-ZETCQYMHSA-N	149.193	1.188	0	50	ADAA	in-vitro
c1cnc2[nH]c([C@H]3CCNC3)cc2c1	29130683	KOWVUSHBSAGCKE-VIFPVBQESA-N	187.246	1.640	0	50	ADAA	
CC(C)N(CCCN)C(C)C	34157399	QPGRDTXELAFGRG-UHFFFAOYSA-N	158.289	1.454	0	50	ADAA	in-vitro
Clc1nc2ncccc2[nH]1	34331901	SIRRAQQGGCNHQB-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
CC(=O)O[C@H](C)CC/C=C(\C)CO	43762849	PDZZWOWAQQCDOT-WHXYTISESA-N	186.251	1.657	0	50	ADAA	
Cn1cncc1-c1ccc(N)cc1	82587719	ZVCRMIZNTPKIBX-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1N	83255279	QEVWCEYVNCWPKJ-RNFRBKRXSA-N	186.255	1.001	0	50	ADAA	
O=Cc1cc(C2CC2)n[nH]1	84526208	OCFFEKPDYIAVOV-UHFFFAOYSA-N	136.154	1.100	0	50	ADAA	in-vitro
CC1(c2ccccc2)COC1	95829989	DLXCHXOGRKYJMY-UHFFFAOYSA-N	148.205	1.975	0	50	ADAA	
CC1(C)OC(=O)[C@@H]2C[C@]21C	101043268	AQSFHZUKVHTJIF-YLWLKBPMSA-N	140.182	1.348	0	50	ADAA	
CC(C)(C)C#CCCN	113545650	SJDDWZOFTMEFCY-UHFFFAOYSA-N	125.215	1.385	0	50	ADAA	
CCc1nccc(C)c1N	146848902	JTHYHDZPLKSVQW-UHFFFAOYSA-N	136.198	1.535	0	50	ADAA	
NC(=O)Cc1cc(F)c(F)cc1F	224017464	UVGCUCSSBZWAFK-UHFFFAOYSA-N	189.136	1.132	0	50	ADAA	
Cn1ncc2ncc(Cl)nc21	258565561	RDLJOWUJZXXHOH-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	
CC[C@H](C)NC1CC(C(=O)OC)C1	725376645	CKWMFYLCTWDXGH-UEJVZZJDSA-N	185.267	1.326	0	50	ADAA	
CC[C@H](N)C1(O)CC(CF)(CF)C1	958527729	FXVUCJKZLBXQSZ-ZETCQYMHSA-N	193.237	1.174	0	50	ADAA	
Cc1cc(C)n([C@H](C)CN)n1	818985	SZPITZCIPRYHOB-MRVPVSSYSA-N	153.229	1.020	0	50	ADAA	in-vitro
COC(=O)COc1ccc(C)cc1	1470704	BUKHBVPVKOXGSO-UHFFFAOYSA-N	180.203	1.547	0	50	ADAA	
CC[C@H]1CCCCN1	1748864	QBBKKFZGCDJDQK-ZETCQYMHSA-N	113.204	1.539	0	50	ADAA	in-vitro
CCCSCC(=O)O	2017826	ZLAIUYZHCQJJCE-UHFFFAOYSA-N	134.200	1.214	0	50	ADAA	in-vitro
CC[n+]1ccc(C)cc1	2156564	WMHWQEPQRZIOCT-UHFFFAOYSA-N	122.191	1.302	0	50	ADAA	in-vitro
CC(C)c1cc(Cl)nc(N)n1	2513194	SPMMDFHRMVXLLO-UHFFFAOYSA-N	171.631	1.836	0	50	ADAA	in-vitro
CC(C)C[C@H]1CCCN1	3732222	GNUABXXBKUNKNU-MRVPVSSYSA-N	127.231	1.785	0	50	ADAA	in-vitro
OC[C@H]1C[C@@H]2CC[C@H]1C2	4501385	LWHKUVOYICRGGR-GJMOJQLCSA-N	126.199	1.415	0	50	ADAA	
COCCNCc1ccc(C)cc1	4700297	GMWZORPRRIRCIE-UHFFFAOYSA-N	179.263	1.731	0	50	ADAA	in-vitro
C/C=C\[C@H]1OC[C@@H](C)O1	4782853	NYZXENUZCWUIJS-FKCQFORESA-N	128.171	1.324	0	50	ADAA	
NNc1nc2ccccc2s1	5332203	JYSUYJCLUODSLN-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	in-vitro
CC(=O)OCC(=O)C1CCCCC1	6186321	PUCQQLYULNUHJO-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	
COC(=O)Cc1ccc2ocnc2c1	8781870	FWUQPSOUPSUZAF-UHFFFAOYSA-N	191.186	1.543	0	50	ADAA	
N[C@H]1COC2(CCCCC2)C1	12343536	PSIITUUECNJZIB-MRVPVSSYSA-N	155.241	1.437	0	50	ADAA	
O=C1CSC(Nc2ccccc2)=N1	12355250	IYGBTPGRKGQPLW-UHFFFAOYSA-N	192.243	1.728	0	50	ADAA	in-vitro
CN[C@H](C)c1ccc(OC)cc1	12383710	DUUDSVJQKGZSDN-MRVPVSSYSA-N	165.236	1.976	0	50	ADAA	in-vitro
Cc1[nH]c(=S)[nH]c1C	15892418	RJZVFQDMZHOHKT-UHFFFAOYSA-N	128.200	1.689	0	50	ADAA	in-vitro
CCc1n[nH]c(N)c1CC	17792818	VQRRWJGAKXHHEI-UHFFFAOYSA-N	139.202	1.117	0	50	ADAA	in-vitro
CC(C)c1nccn1CCC(=O)O	19735287	CCERZQAOAPQXRS-UHFFFAOYSA-N	182.223	1.481	0	50	ADAA	in-vitro
Cc1ccnc2ncccc12	24602465	GARZCKWHNSKEPP-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	
Nc1cc(-c2ccncc2)no1	26512722	BXJIHGSHLZBSFO-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
CCOC(=O)C[C@H](C)N(C)CC	34925153	HUBXCNHHVREQJA-QMMMGPOBSA-N	173.256	1.280	0	50	ADAA	
O=C1CC[C@@H]1OCc1ccccc1	36438119	HRPGUVFWKDCSSX-NSHDSACASA-N	176.215	1.935	0	50	ADAA	in-vitro
CSc1cncc(O)c1	88189828	PXMCWDFORQZWQX-UHFFFAOYSA-N	141.195	1.509	0	50	ADAA	
C[C@@H](N)[C@H]1C[C@H]2CC[C@H]1C2	100096442	LPUCHTNHUHOTRY-RYPBNFRJSA-N	139.242	1.770	0	50	ADAA	in-vitro
COC(=O)c1[nH]ccc1C(C)C	113416386	VPEREHOEDBBREI-UHFFFAOYSA-N	167.208	1.925	0	50	ADAA	
CC(C)(C)CC[C@H](CCN)C(=O)O	134231123	DMIULEXXWIUZKO-MRVPVSSYSA-N	187.283	1.862	0	50	ADAA	
CC1(C)[C@@H](N)C[C@@H]1CCC(=O)O	211156462	IFSZZMXHEGRJAQ-BQBZGAKWSA-N	171.240	1.225	0	50	ADAA	
CC(C)CC(=O)c1ncc(CO)s1	757125017	SDFHLAXGKCPXLZ-UHFFFAOYSA-N	199.275	1.864	0	50	ADAA	
CCC(O)(CC)[C@H](N)C1CC1	958527596	AVRRYQFGRJITOR-MRVPVSSYSA-N	157.257	1.275	0	50	ADAA	
NC[C@@]1(CO)CC2CCC1CC2	1535641147	PVVGISPGHQPFHV-UDNWOFFPSA-N	169.268	1.134	0	50	ADAA	
Cc1nn2c(c1C(=O)O)CCC[C@@H]2C	1857778050	XNFSIQPPNGQFCS-LURJTMIESA-N	194.234	1.787	0	50	ADAA	
O=C1OCc2ccccc21	154698	WNZQDUSMALZDQF-UHFFFAOYSA-N	134.134	1.357	0	50	ADAA	endogenous,in-man
CCOC(=O)Nc1ccccn1	331102	QRKMGCXMJZJTGC-UHFFFAOYSA-N	166.180	1.650	0	50	ADAA	
CCC(CC)[C@H]1OC(=O)[C@@H](C)O1	394237	SLUHYAVYJOYFIV-HZGVNTEJSA-N	172.224	1.711	0	50	ADAA	
CC(C)O[C@@H]1CCCC[C@@H]1O	397505	DEKLMTVOQOWFOL-DTWKUNHWSA-N	158.241	1.715	0	50	ADAA	
CCOC(=O)c1cccc(C)n1	404168	FMSXHQBTRLUYHP-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	
CCOC(=O)C[C@H]1CCCCC1=O	404392	ZZWSNYNCRUZSPR-MRVPVSSYSA-N	184.235	1.699	0	50	ADAA	in-vitro
COc1ccccc1CCNC(C)=O	405213	KYWSQJQPFHBYJL-UHFFFAOYSA-N	193.246	1.374	0	50	ADAA	
CCCCCC[C@@H](N)C(=O)O	1845870	AKVBCGQVQXPRLD-SSDOTTSWSA-N	159.229	1.369	0	50	ADAA	endogenous,in-man
CCn1ncc(Cl)c1CN	2534196	PYKPDCKFNARURA-UHFFFAOYSA-N	159.620	1.015	0	50	ADAA	in-vitro
CCOc1ccc(N)cn1	4352765	UXIPFCIFZLFXNC-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
NC1(c2ccc(F)cc2)CC1	8737727	JZDJCPUJSHPOJP-UHFFFAOYSA-N	151.184	1.774	0	50	ADAA	in-vitro
CN(C)CCCNC1CCCC1	11766426	VEYCTSADAZRBIS-UHFFFAOYSA-N	170.300	1.470	0	50	ADAA	
CN1C=CC=C/C1=C\N=O	12503156	JBKPUQTUERUYQE-VOTSOKGWSA-N	136.154	1.610	0	50	ADAA	fda
C[C@@H](N)C1=CCCCC1	19090995	DYOAYILVQKBJOT-SSDOTTSWSA-N	125.215	1.834	0	50	ADAA	
CC(=O)Nc1cnccc1C	22200301	WRPYDRDMRXJIJA-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	
Cn1ncc2cccc(O)c21	36533274	ZSRWUUAXXXQENT-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	
CC(=O)c1ccc(F)nc1	39068961	BQQPPKSWFCUWCN-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
C1CNCC2(C1)CCC2	47218680	OSWZGWQDPZSXLZ-UHFFFAOYSA-N	125.215	1.540	0	50	ADAA	in-vitro
Clc1cnc2[nH]ncc2c1	66309404	KTMQQKMLYDWDKL-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(CN)cc1	82632727	HEKASPMMOZQJFO-UHFFFAOYSA-N	165.192	1.071	0	50	ADAA	in-vitro
CCC[C@@H](O)c1ccc(=O)oc1C	139118519	QKUSWZPEWDLILF-SECBINFHSA-N	182.219	1.782	0	50	ADAA	biogenic,in-vitro
CC(C)OC(=O)c1ccc(F)cn1	164604641	WHVLRUBYLHVRPJ-UHFFFAOYSA-N	183.182	1.786	0	50	ADAA	
O=C1NCc2ccc(C(=O)O)cc2N1	214672678	KHQWJBJQHOEFOS-UHFFFAOYSA-N	192.174	1.020	0	50	ADAA	
COCc1csc(-c2ncc[nH]2)n1	231721780	RMHYHABHOMXMON-UHFFFAOYSA-N	195.247	1.680	0	50	ADAA	
NNc1ncnc2cccc(F)c12	253393457	RBFKAIMQUGFKOG-UHFFFAOYSA-N	178.170	1.055	0	50	ADAA	
CCCN(CCC)C1CC(C(=O)O)C1	693420204	QIOPWBBKSGVSNM-UHFFFAOYSA-N	199.294	1.972	0	50	ADAA	
CN(C)[C@@H]1CC(=O)CCC1(C)C	725363164	YWKLXEPGDNPEJR-SECBINFHSA-N	169.268	1.696	0	50	ADAA	
Cc1cc(F)sc1C(=O)O	1772717278	OJQBLXSEALSWFM-UHFFFAOYSA-N	160.169	1.894	0	50	ADAA	
O=C(O)c1cnn2cccc2c1	2325810096	LYLPNSHGWDXNMJ-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	
Cc1cc(C(=O)O)cc(C)c1O	156581	OMNHTTWQSSUZHO-UHFFFAOYSA-N	166.176	1.707	0	50	ADAA	
CC1(C)[C@H]2CC(=O)[C@](C)(O)[C@@H]1C2	389859	VZRRCQOUNSHSGB-BRDIYROLSA-N	168.236	1.373	0	50	ADAA	in-vitro
Cc1c(C(=O)O)oc2c1[C@H](O)CCC2	531630	OTWYAVWSDOKNFY-ZCFIWIBFSA-N	196.202	1.656	0	50	ADAA	
COc1ccc(C[C@H](C)N)cc1OC	1728063	KAZPHAGSWZTKDW-QMMMGPOBSA-N	195.262	1.594	0	50	ADAA	in-vitro
CC(=O)c1ccc(-n2cncn2)cc1	3440375	KSFALYRBPWXTPD-UHFFFAOYSA-N	187.202	1.470	0	50	ADAA	in-vitro
C[C@@H](CC(=O)O)NCc1ccccc1	4262532	QIXZNMWEYBPTEQ-VIFPVBQESA-N	193.246	1.639	0	50	ADAA	
CCC[C@H](C)N1C[C@H](C(=O)O)CC1=O	7262955	OEQPHPCHESPSFE-JGVFFNPUSA-N	199.250	1.108	0	50	ADAA	in-vitro
CNC(=O)COc1cccc(C)c1	8723288	KSDVEHUWBSCCJY-UHFFFAOYSA-N	179.219	1.120	0	50	ADAA	
Cn1ncc2cccc(N)c21	15444581	FKQDTYKVWIDGNT-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
C1CCCN(CC2CCNCC2)CC1	21948923	YORDNMDWCQULON-UHFFFAOYSA-N	196.338	1.862	0	50	ADAA	in-vitro
CCOCCOCCN=[N+]=[N-]	34075623	LNBSTMISALASFG-UHFFFAOYSA-N	159.189	1.350	0	50	ADAA	in-vitro
O=Cc1ccc2ocnc2c1	39061641	NOZVUPWWWWWFEV-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	in-vitro
Cc1cc(Cl)cnc1CN	66322857	IPONZZUBAJZXHM-UHFFFAOYSA-N	156.616	1.502	0	50	ADAA	in-vitro
C1COCC2(C1)CCNCC2	69629981	WTRQSWYPRFTEFE-UHFFFAOYSA-N	155.241	1.167	0	50	ADAA	
CO[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C	71786898	RXJSQBOELDMMKQ-LKEWCRSYSA-N	168.236	1.637	0	50	ADAA	
Cc1csc2cncnc12	71791785	HCDWIFDKDPYXLO-UHFFFAOYSA-N	150.206	2.000	0	50	ADAA	in-vitro
COc1cc(CCC(=O)O)ccn1	71973374	UIRMZWVSXQGAQI-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
O=C(O)c1ccnc(C(F)F)c1	91252429	XBLKYGVQHXXTDM-UHFFFAOYSA-N	173.118	1.717	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(C)n[nH]c2c1	116366029	CKPSQUXIPHAGLQ-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	in-vitro
Nc1cncc2c(C(=O)O)cccc12	253533481	PQWYVRIUOQVZBN-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
COC(=O)c1cnn(C(C)(C)C)c1N	260900171	NESTZTRNLGWXIP-UHFFFAOYSA-N	197.238	1.007	0	50	ADAA	
Cc1ccc2c(c1)C[C@H]([C@@H](C)N)CO2	675063773	OMEGSEZVGMSANH-KOLCDFICSA-N	191.274	1.893	0	50	ADAA	
O=C(O)C[C@H](C(F)F)n1ccnc1	685944344	JLQNYZVOGFPUEQ-RXMQYKEDSA-N	190.149	1.164	0	50	ADAA	
O=C(O)c1ccccc1C(=O)O	90750	XNGIFLGASWRNHJ-UHFFFAOYSA-N	166.132	1.083	0	50	ADAA	biogenic,in-man
[O-][n+]1cccc2ccccc21	157019	GIIWGCBLYNDKBO-UHFFFAOYSA-N	145.161	1.473	0	50	ADAA	in-vitro
CCc1ccc([C@H](N)CC(=O)O)cc1	166354	CZOSHSPOVINZEF-SNVBAGLBSA-N	193.246	1.724	0	50	ADAA	
Oc1cccc(N2CCOCC2)c1	167068	BMGSGGYIUOQZBZ-UHFFFAOYSA-N	179.219	1.229	0	50	ADAA	in-vitro
c1ccc(CN2CCSCC2)nc1	277731	XDBTZKGSODUZAM-UHFFFAOYSA-N	194.303	1.630	0	50	ADAA	
CCC(=O)OC(C)(C)C	391908	JAELLLITIZHOGQ-UHFFFAOYSA-N	130.187	1.738	0	50	ADAA	in-vitro
CCNC(=O)Cc1ccccc1	967840	QDHFDXDMKYJPSC-UHFFFAOYSA-N	163.220	1.365	0	50	ADAA	in-vitro
C=COCCCC	1586529	UZKWTJUDCOPSNM-UHFFFAOYSA-N	100.161	1.947	0	50	ADAA	
CCCN1C(=O)c2ccccc2C1=O	1641142	RLARUBPTQYKZKA-UHFFFAOYSA-N	189.214	1.693	0	50	ADAA	
CC(=O)Nc1ncc(C)s1	1688667	VAAPKQNASNXGQY-UHFFFAOYSA-N	156.210	1.410	0	50	ADAA	in-vitro
COC(=O)c1cc(F)ccc1F	2506734	UDBLTZWJCWPYBA-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	in-vitro
O=S=Nc1ccccc1	4521868	FIOJWGRGPONADF-UHFFFAOYSA-N	139.179	1.715	0	50	ADAA	
O=C(c1ccccc1)C1CCNCC1	4695353	DDRCHUGHUHZNKZ-UHFFFAOYSA-N	189.258	1.869	0	50	ADAA	in-vitro
CC(C)c1cc(C(=O)O)no1	4992700	AYWGKTMGWXRLRO-UHFFFAOYSA-N	155.153	1.496	0	50	ADAA	in-vitro
CSCn1nnc2ccccc21	5362179	XIBSFNFXWRFAMG-UHFFFAOYSA-N	179.248	1.752	0	50	ADAA	
CCCNC(=O)c1cccc(F)c1	6043315	SSGDOCAXHMWLDP-UHFFFAOYSA-N	181.210	1.966	0	50	ADAA	
CC(C)Oc1ccc([C@@H](N)CO)cc1	6658343	FXXYSWWSUGJPRF-NSHDSACASA-N	195.262	1.466	0	50	ADAA	in-vitro
OCCNCC1CCCCC1	10473837	SQKRYXOXPZBAGK-UHFFFAOYSA-N	157.257	1.149	0	50	ADAA	in-vitro
Cc1nnc(SCCCN)s1	12427722	SYKNLIQGDBTKQC-UHFFFAOYSA-N	189.309	1.287	0	50	ADAA	in-vitro
CCNc1ccc(C=O)cc1	13346695	QBGRAELMPIMNON-UHFFFAOYSA-N	149.193	1.931	0	50	ADAA	
COc1ccc2c(N)[nH]nc2c1	14985013	HNOSKPXFWPKCPP-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	in-vitro
CC(C)Oc1ccc(CCN)cc1	19089711	PNHKLHKLRYLHAQ-UHFFFAOYSA-N	179.263	1.975	0	50	ADAA	in-vitro
CC[C@@H](C)[C@@H](C)N	20083491	ZFAGOADKDXXTSV-PHDIDXHHSA-N	101.193	1.380	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC1CC(N)C1	20285670	OPDOEOOBYOABCJ-UHFFFAOYSA-N	186.255	1.001	0	50	ADAA	
Cc1ccc(C)c(CNCCN)c1	32919756	WDIGBKPGLDADBU-UHFFFAOYSA-N	178.279	1.352	0	50	ADAA	
COC(=O)c1ccsc1C	33359019	CCNDEWOBDKZGAD-UHFFFAOYSA-N	156.206	1.843	0	50	ADAA	in-vitro
CC(C)(N)C(=O)OCc1ccccc1	38266572	DPEATBWCWKCPRX-UHFFFAOYSA-N	193.246	1.467	0	50	ADAA	
COc1ccc(C[C@H](C)CO)cc1	39017746	ZCPSKKFTJPQADI-VIFPVBQESA-N	180.247	1.866	0	50	ADAA	
CC(C)(C)c1ccn(CCO)n1	65337081	IBOFWWFXTWVQTR-UHFFFAOYSA-N	168.240	1.173	0	50	ADAA	in-vitro
CCC(CC)N[C@@H]1CC(=O)N(CC)C1	65406838	OBHQMRRJGCAHNQ-SNVBAGLBSA-N	198.310	1.385	0	50	ADAA	
OCc1nc(C2CC2)cs1	68911512	BKDYOUFIADRAQY-UHFFFAOYSA-N	155.222	1.513	0	50	ADAA	in-vitro
Cc1ccc(N)nc1Br	88190060	DDCMBKXJOGOCPM-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Cc1cc(N)c(C)nc1C	104559346	OFNDKMSILLWOIA-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	
CCCc1cc(=O)[nH]c2cc(C)nn12	127953385	CHJBATULKWGHJX-UHFFFAOYSA-N	191.234	1.284	0	50	ADAA	
Clc1cncnc1Br	161377220	JQJJHFUJRMYKQC-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
Fc1ncccc1-c1cc[nH]n1	167532217	CILFEIQOUDYLGR-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
NC[C@@H]1CCC[C@H](CF)C1	219189922	JSAZVTKPUJUZEY-JGVFFNPUSA-N	145.221	1.721	0	50	ADAA	
Nc1ccccc1[C@@H]1CCC(=O)N1	238647269	ZRRVAXUTFPSOTD-VIFPVBQESA-N	176.219	1.220	0	50	ADAA	
CN1CCN=C1NCc1ccccc1	306623198	WVDQKVWGISDVPY-UHFFFAOYSA-N	189.262	1.078	0	50	ADAA	
C[C@@]1(CC(=O)O)C[C@@]1(F)Cl	306960957	ZWZOPAGGQWAECW-RITPCOANSA-N	166.579	1.776	0	50	ADAA	
N[C@@H]1CC[C@H](C2CCCCC2)NC1	757208839	DZODFLCTGDHQGY-GHMZBOCLSA-N	182.311	1.646	0	50	ADAA	
CN1C[C@@H](c2ccccc2)OC1=O	286589	MTEQJQQIAAAKRU-VIFPVBQESA-N	177.203	1.810	0	50	ADAA	
Cc1cc(O)c(C(=O)O)c(O)c1	391412	YBZAVRDNSPUMFK-UHFFFAOYSA-N	168.148	1.104	0	50	ADAA	in-vitro
Cc1cccc(NC(N)=O)c1	394342	UVQVMNIYFXZXCI-UHFFFAOYSA-N	150.181	1.486	0	50	ADAA	in-vitro
O=C(O)COc1ccc(F)cc1	404253	ZBIULCVFFJJYTN-UHFFFAOYSA-N	170.139	1.289	0	50	ADAA	in-vitro
O=CNc1cccc(Cl)c1	409837	ZUMJTLJZVNIVSA-UHFFFAOYSA-N	155.584	1.908	0	50	ADAA	in-vitro
CC1=NN(C(C)C)C(=O)C1	520947	IJVWPGWWDFXPOO-UHFFFAOYSA-N	140.186	1.003	0	50	ADAA	
CNc1ccccc1C=O	1698102	LIZGLUQDMOJDMM-UHFFFAOYSA-N	135.166	1.541	0	50	ADAA	in-vitro
Cc1ccc(C)c(CO)c1	2504422	LEBQTCCCNMTXSF-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
COc1ccccc1OC[C@@H](C)O	2556877	CUJJTCXPBXHBTJ-MRVPVSSYSA-N	182.219	1.455	0	50	ADAA	in-vitro
CCC(=O)NOC(C)(C)C	3132166	KGGUGFHUJOJLTJ-UHFFFAOYSA-N	145.202	1.243	0	50	ADAA	
CCCC[C@@H]1CCC(=O)O1	3860658	IPBFYZQJXZJBFQ-SSDOTTSWSA-N	142.198	1.882	0	50	ADAA	endogenous,in-man
O=C1C[C@@H](Cc2ccccc2)CO1	4181823	YKUMFVKVLCXLOE-SNVBAGLBSA-N	176.215	1.792	0	50	ADAA	in-vitro
c1cc2c(cn1)CCCC2	4520858	HTMGQIXFZMZZKD-UHFFFAOYSA-N	133.194	1.960	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)Oc1ccc(F)cc1	6931882	DKMKNUIKEKISMZ-SSDOTTSWSA-N	198.193	1.766	0	50	ADAA	in-vitro
C[C@](N)(CCc1ccccc1)C(=O)O	8615018	PHZKTNAAGCQMAO-NSHDSACASA-N	193.246	1.421	0	50	ADAA	in-vitro
NCC1(c2ccc(F)cc2)CC1	11885435	LIZUFNBWJGVYRB-UHFFFAOYSA-N	165.211	1.816	0	50	ADAA	in-vitro
Cc1ccc(CON)cc1C	19733277	TUMSQZJSYGGSTI-UHFFFAOYSA-N	151.209	1.694	0	50	ADAA	
NC1(c2ccccn2)CCCC1	33487356	CEWYPUVVFAZZRX-UHFFFAOYSA-N	162.236	1.810	0	50	ADAA	
Cn1ncc2c(CN)cccc21	36533301	PHNWDOCBKIJZPF-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
CCCn1cccc1C(=O)OC	60068189	UIJLZYYUXCXFCL-UHFFFAOYSA-N	167.208	1.685	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)CCCC=C1CC(=O)O	71774087	UPEXMIKILZSQEV-SNVBAGLBSA-N	198.218	1.662	0	50	ADAA	
Cc1nnc(CO)n1-c1ccccc1	71774388	SMRLTGRULNOMCO-UHFFFAOYSA-N	189.218	1.068	0	50	ADAA	
O=C(O)C1CCC2(CC1)COC2	76597882	UJJFKUMKVAZBPG-UHFFFAOYSA-N	170.208	1.278	0	50	ADAA	
Cc1cnoc1C1CCNCC1	82402958	SVRUXNJKBVXYRL-UHFFFAOYSA-N	166.224	1.450	0	50	ADAA	
CCC(F)(F)CC(=O)O	115074683	NZTULHWJWZJAMQ-UHFFFAOYSA-N	138.113	1.506	0	50	ADAA	
CCOC(=O)c1cc(N)c(F)cc1C	159860173	ZFPJZHDFUMVWEZ-UHFFFAOYSA-N	197.209	1.893	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCC12CC2	219147942	FUMXCUCATKJSHY-RXMQYKEDSA-N	126.155	1.261	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@H](C(=O)O)C1	221313458	MWJPBFXDEUIWAA-NKWVEPMBSA-N	186.207	1.050	0	50	ADAA	
CN1C[C@@H]2[C@H]3CC[C@@H]([C@H](CN)C3)[C@H]2C1	601012547	KAUYATWEDCMQNH-KKJSVHSVSA-N	194.322	1.169	0	50	ADAA	
CC[C@H](N)C1(O)C[C@@H](C)C[C@H](C)C1	958527515	BBZFLMDIONXGPM-GUBZILKMSA-N	185.311	1.911	0	50	ADAA	
Cn1nccc1-c1ccccc1O	139910	ZEELFJDEGWFUOH-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccc(OC)c1	153283	XXVVNHCWPHMLEZ-UHFFFAOYSA-N	194.230	1.801	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(Cl)nc1	166523	ILDJJTQWIZLGPO-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
CC(C)O[C@H]1CCCCO1	1632722	ZGXPHCSAAJGIJC-QMMMGPOBSA-N	144.214	1.938	0	50	ADAA	
CC(=O)Nc1cccc(N)c1C	5159706	TZEOVCYRUCGICH-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	in-vitro
Cc1cccc(C)c1NC(N)=S	6071639	ASNKJUONFPQYPC-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
Cc1ccnc(F)c1C=O	8698250	BUGTZTDZFFHVEN-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	
CN(C)Cc1cccc(CN)c1	12810516	VOVDYPSBXVIIAH-UHFFFAOYSA-N	164.252	1.207	0	50	ADAA	in-vitro
O=C(O)C(C[C@@H]1CCCN1)=C(F)F	12955342	AADSEYMFBPZLJU-YFKPBYRVSA-N	191.177	1.364	0	50	ADAA	
O=C(O)c1ccnc2[nH]ccc12	12955878	HPPPHDPVSYYWCH-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Nc1cc2c(cc1Cl)NC(=O)CO2	13536152	RXHIJDUZDJCOAG-UHFFFAOYSA-N	198.609	1.253	0	50	ADAA	in-vitro
COC(OC)c1cnc2cc[nH]c2c1	14401111	CMPMAKMKOVYMKM-UHFFFAOYSA-N	192.218	1.854	0	50	ADAA	in-vitro
COc1cc(N)c2[nH]ccc2c1	14986031	XHPLRMVEESXSPO-UHFFFAOYSA-N	162.192	1.759	0	50	ADAA	in-vitro
O[C@H]1CCC[C@@H]2[C@@H]1CCC[C@H]2O	18080696	BABJMFGHXVXNKB-FIRGSJFUSA-N	170.252	1.308	0	50	ADAA	
CCC1CCN(CCN)CC1	32445508	IUURUDXVDZPRHL-UHFFFAOYSA-N	156.273	1.067	0	50	ADAA	in-vitro
CC1CCN(C[C@@H](C)N)CC1	32553268	KLMZEKWPJSIPOG-SECBINFHSA-N	156.273	1.066	0	50	ADAA	in-vitro
C[C@@H]1Cc2ccccc2OC1=O	38301536	VKACUMNDDKMYEC-SSDOTTSWSA-N	162.188	1.784	0	50	ADAA	
COC(=O)c1c(O)cc(F)cc1F	38532039	HBQNRBLKVLSSMK-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
c1ncc2ccsc2n1	39053830	DDWBRNXDKNIQDY-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	
Brc1ncnc2[nH]ncc12	40448442	HOMHDMLNECTTGL-UHFFFAOYSA-N	199.011	1.115	0	50	ADAA	in-vitro
O=C1NC[C@@H](c2ccco2)O1	41167167	ILGJHSCUEPOZED-LURJTMIESA-N	153.137	1.061	0	50	ADAA	
COc1cnc(Cl)c(N)c1	59349746	YSVYALRSRXUGTC-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
Cc1nccc2[nH]ncc12	82048348	OKNISSNNFDHVEV-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	
CC(=O)Nc1cncc(F)c1	82356039	DHAGTFNOSBKTRG-UHFFFAOYSA-N	154.144	1.179	0	50	ADAA	
COC1CC(C)(C)N([O])C(C)(C)C1	100027819	SFXHWRCRQNGVLJ-UHFFFAOYSA-N	186.275	2.000	0	50	ADAA	
C[C@@H](c1cccc(N)c1)S(C)(=O)=O	140706022	QPGFSEYIQYFGQT-ZETCQYMHSA-N	199.275	1.374	0	50	ADAA	
CCN(C)C(=O)N1CCCCCC1	164330353	AXWPFGSANXTHSS-UHFFFAOYSA-N	184.283	1.934	0	50	ADAA	
O=Cc1ccc(N2CCSC2)cn1	169725618	UJFUHLSLKCNGOZ-UHFFFAOYSA-N	194.259	1.405	0	50	ADAA	
C[C@@H]1CCC[C@@H](NC(=N)N)[C@@H]1C	195567105	WKZQSPQMDKGHLK-BWZBUEFSSA-N	169.272	1.294	0	50	ADAA	
C[C@@H]1Nc2ccccc2O[C@@H]1C(=O)O	213171211	AQKJNETYOBRNQL-RCOVLWMOSA-N	193.202	1.333	0	50	ADAA	
NCc1cc(OC(F)F)ccn1	238675871	KTVKTRDXKTXJRH-UHFFFAOYSA-N	174.150	1.142	0	50	ADAA	
O[C@@H]1CNC2(CCCCCC2)C1	958720282	GAXLHTZGZQIMTG-VIFPVBQESA-N	169.268	1.434	0	50	ADAA	
CSC1=N[C@@H]2CCCC[C@H]2N1	124925	FVJCNNOGUKBRLG-RNFRBKRXSA-N	170.281	1.620	0	50	ADAA	
O=C1OCC/C1=C\c1ccco1	301373	IWGATXQXLAQTCY-VOTSOKGWSA-N	164.160	1.610	0	50	ADAA	
Cc1cc(C(=O)O)ccc1F	403351	VOCCEVKUXUIHOI-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
Cc1cccc(C(=O)O)c1N	404287	WNAJXPYVTFYEST-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	metabolite,world
Cc1ccc(C=O)cc1	896404	FXLOVSHXALFLKQ-UHFFFAOYSA-N	120.151	1.808	0	50	ADAA	endogenous,in-man
CCC[C@H](O)CC(=O)OCC	1529769	LYRIITRHDCNUHV-ZETCQYMHSA-N	160.213	1.101	0	50	ADAA	endogenous,in-man
Cc1ccc([C@](C)(N)C(=O)O)cc1	1665628	KTSIQFUCAZXVBY-JTQLQIEISA-N	179.219	1.254	0	50	ADAA	in-vitro
COc1cc(CC(C)=O)ccc1F	2386135	FWCBIWDGDUXKKQ-UHFFFAOYSA-N	182.194	1.966	0	50	ADAA	
O=Cc1c(C(=O)O)[nH]c2ccccc12	3913669	PRFDLSPESODVAW-UHFFFAOYSA-N	189.170	1.679	0	50	ADAA	biogenic,in-vitro
CN(C)c1ccccc1C=O	4244748	DGPBVJWCIDNDPN-UHFFFAOYSA-N	149.193	1.565	0	50	ADAA	in-vitro
C[C@H](CN)Cn1cc(Cl)cn1	12357763	APRGNOBUZDBYMP-ZCFIWIBFSA-N	173.647	1.131	0	50	ADAA	
CC(C)NC[C@H](O)c1ccc(F)cc1	12359726	ICFWAKHBPUVWHZ-NSHDSACASA-N	197.253	1.857	0	50	ADAA	
Cc1ccn2cc(CN)nc2c1	14807836	OCJZOMBNZMSCBX-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
CCN(CC)c1ccc(N)cn1	19093073	OBNDQWYYQMAJDN-UHFFFAOYSA-N	165.240	1.510	0	50	ADAA	in-vitro
Cc1cc(-c2nnc(S)o2)[nH]n1	22503878	HEDQMMGMHIPENM-UHFFFAOYSA-N	182.208	1.057	0	50	ADAA	
Cn1cccc(Br)c1=O	26507264	HKLQWLOMEUJSOR-UHFFFAOYSA-N	188.024	1.148	0	50	ADAA	in-vitro
CCOC(=O)C[C@H]1CCCO1	32218747	SNSYYBGUDOYAMB-SSDOTTSWSA-N	158.197	1.119	0	50	ADAA	
Clc1ccc2nccnc2n1	32299814	WHKACFUJNYOJPD-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	
Cn1cnc2cccc(N)c21	34413432	PRFCNMRCNKHJLO-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
CSc1ccc(N)nc1	34493567	UCPYHIQIDQTSRU-UHFFFAOYSA-N	140.211	1.386	0	50	ADAA	
OC[C@H]1C[C@H]2C[C@@H]1[C@@H]1C[C@H](CO)C[C@@H]21	34562765	ZFZDWMXUMXACHS-KVJUNOMYSA-N	196.290	1.269	0	50	ADAA	
CCOC(=O)[C@H](C)N1CCCC1	34925165	MHGPWEICKXUJLS-QMMMGPOBSA-N	171.240	1.034	0	50	ADAA	
CC(C)c1nccn1C	39387124	IOILKZYWNMYWJY-UHFFFAOYSA-N	124.187	1.544	0	50	ADAA	in-vitro
CN(C)c1ccc(C=O)c(Cl)n1	40566668	WVXSYLMEMVHULX-UHFFFAOYSA-N	184.626	1.614	0	50	ADAA	in-vitro
C[C@H]1OC(=O)C2=C1CCCC2	43198791	XTXZFZGKCKAJIJ-ZCFIWIBFSA-N	152.193	1.802	0	50	ADAA	
Brc1ccnc2nc[nH]c12	45028268	DEFSPWZHYXXHLB-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Nc1nc2cccc(F)c2o1	62498464	WUHCQEXONBXTHQ-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	
CCOC(=O)c1cc(C(C)C)nn1C	75824271	SQVBMKQXLRPNMU-UHFFFAOYSA-N	196.250	1.720	0	50	ADAA	in-vitro
COC(=O)c1nc2cc(N)ccc2o1	75852411	BEAHBHCSAFZHKO-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	in-vitro
O=C1C[C@H]2CSC[C@@H]2C1	76575632	WGUHSXWRJNEGPK-WDSKDSINSA-N	142.223	1.329	0	50	ADAA	in-vitro
CCOC(=O)c1cnc(CC)nc1	91692559	RGHABBPHXFNCBD-UHFFFAOYSA-N	180.207	1.216	0	50	ADAA	in-vitro
Cc1c(N)cnn1CC(F)(F)F	148620814	COAOZXRTFDMTBF-UHFFFAOYSA-N	179.145	1.336	0	50	ADAA	
C1C[C@H]2C[C@H]1[C@@H]1CNC[C@@H]21	195522263	VBSDAMAWZZSZMY-JBDRJPRFSA-N	137.226	1.252	0	50	ADAA	in-vitro
O[C@@H](C[C@@H]1CCCCN1)C(F)(F)F	221446849	USOQJQHIUVDDDC-BQBZGAKWSA-N	197.200	1.442	0	50	ADAA	
COc1cnc(Cl)c(C=O)c1	238407005	WJFOYDBBNLSXIA-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	
Nc1nccc(F)c1C(F)(F)F	238699161	OHILRVODQFXBQA-UHFFFAOYSA-N	180.104	1.822	0	50	ADAA	
O=C1C[C@@H]2C[C@@H]3CC(=O)[C@@H]4[C@@H]1[C@H]2[C@H]43	247853295	IFDAAQVTZNVJIS-GXWVXKSLSA-N	176.215	1.047	0	50	ADAA	
NC[C@H]1CCC2(CCC2)O1	306485207	UEXFOKAUQHQTAU-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
O[C@@H]1CCC=CCC[C@H]1N1CCCC1	536953354	GSFMIBVRJQLIMQ-VXGBXAGGSA-N	195.306	1.942	0	50	ADAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)OC2=O	120615	KPWKPGFLZGMMFX-ZJUUUORDSA-N	198.218	1.193	0	50	ADAA	biogenic,in-vitro
COc1ccc(OC#N)cc1	369358	RFXSQXFVJCZAMW-UHFFFAOYSA-N	149.149	1.555	0	50	ADAA	in-vitro
COC1(OC)CCCC1	390979	AGWFDZMDKNQQHG-UHFFFAOYSA-N	130.187	1.550	0	50	ADAA	in-vitro
O=C(O)CN1Cc2ccccc2C1	559705	HZUNEPIRTFDGOT-UHFFFAOYSA-N	177.203	1.087	0	50	ADAA	in-vitro
Cc1nc2cc(CC(=O)O)ccc2o1	1390734	XZTMGHNOIGLWHW-UHFFFAOYSA-N	191.186	1.763	0	50	ADAA	
CCCCCC(N)=O	1586742	ALBYIUDWACNRRB-UHFFFAOYSA-N	115.176	1.052	0	50	ADAA	in-vitro
CN(C)CCOc1ccccc1	2019618	RUHVDRGWCIAFLG-UHFFFAOYSA-N	165.236	1.627	0	50	ADAA	in-vitro
CCCc1cc(=O)[nH]c(C)n1	2507116	XANOWNHHKSIJHW-UHFFFAOYSA-N	152.197	1.031	0	50	ADAA	
Cc1cc(Cl)nc(C)n1	2559906	GSXFOGXQLRLSKK-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
Cc1cc(C)n(CCCC(=O)O)n1	4383868	JNNVIJAPHVWBLT-UHFFFAOYSA-N	182.223	1.365	0	50	ADAA	in-vitro
O=Cc1ccnn1[C@@H]1CCCCO1	4512570	LJKATJHBJPFKBQ-VIFPVBQESA-N	180.207	1.395	0	50	ADAA	in-vitro
C1CN[C@@H]2CCC[C@@H]2C1	4955468	CJNWCWVQGCSQRA-HTQZYQBOSA-N	125.215	1.539	0	50	ADAA	
CC1=C[C@H](C)C(=O)NC(C)=C1	4973101	YJAFQWJBXHPEBM-ZETCQYMHSA-N	151.209	1.602	0	50	ADAA	
CC(C)C	8214586	NNPPMTNAJDCUHE-UHFFFAOYSA-N	58.124	1.662	0	50	ADAA	in-man
CCOC(=O)c1ccc(F)cc1N	20357975	OTJQWSLMOCZLGQ-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	in-vitro
O=c1cc[nH]c2c1CCCC2	24624965	ZGJDQLDCBPXGGF-UHFFFAOYSA-N	149.193	1.254	0	50	ADAA	in-vitro
Fc1ccc([C@H]2CNCCN2)cc1	32499137	NZAKSEMIIIZYEM-SNVBAGLBSA-N	180.226	1.060	0	50	ADAA	
COc1ccc(C(=O)O)c(Cl)n1	32911427	JPBUYRWPJMVZKX-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NCc1cn[nH]c1	38006714	QHQQGFZVUMTRDH-UHFFFAOYSA-N	197.238	1.434	0	50	ADAA	
C[C@H]1CN[C@@H](c2ccccc2)CN1	38545445	GBEIREVJIUGSDR-GXSJLCMTSA-N	176.263	1.309	0	50	ADAA	
N[C@H]1CCc2ccc(F)cc2C1	39088208	WWEGVSHNWGNDIX-JTQLQIEISA-N	165.211	1.642	0	50	ADAA	in-vitro
O=C1O[C@H](O)C[C@H]1Cc1ccccc1	72233138	GDCBPTYCEJZHQJ-ZJUUUORDSA-N	192.214	1.111	0	50	ADAA	
COc1cnc(Cl)nc1C	91305763	GBQFWSOESDYTPU-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	
Cc1nc(Cl)cnc1N	95642651	JQIRKTCPIIGFIK-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1N	257356816	KMDRRACZYZVIAV-XAMCCFCMSA-N	125.215	1.380	0	50	ADAA	
COC1(CN)CCC(C(F)F)CC1	390822023	KJLQKZIXXQFMNO-UHFFFAOYSA-N	193.237	1.786	0	50	ADAA	
Nc1ccc(OCCF)cc1C=O	725347982	XQDHXGSXACLESJ-UHFFFAOYSA-N	183.182	1.430	0	50	ADAA	
COc1cccc(O)c1C(C)=O	164091	UENLHUMCIOWYQN-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C)N1C=O	394260	ZZSRDYOYTXLWMU-HTQZYQBOSA-N	141.214	1.406	0	50	ADAA	
c1cc(CNC2CC2)ccn1	795099	FKVLLYTWAGEYSO-UHFFFAOYSA-N	148.209	1.334	0	50	ADAA	in-vitro
C1CCOCC1	1692451	DHXVGJBLRPWPCS-UHFFFAOYSA-N	86.134	1.187	0	50	ADAA	in-vivo
COc1ccccc1OCCN	2025135	CKJRKLKVCHMWLV-UHFFFAOYSA-N	167.208	1.033	0	50	ADAA	in-vitro
O=C1COC2(CCCCC2)O1	2167050	HBGAMCTZOLJGAS-UHFFFAOYSA-N	156.181	1.220	0	50	ADAA	in-vitro
OCC[C@@H]1COc2ccccc2O1	4963462	VRCHCDXHBXLNKZ-MRVPVSSYSA-N	180.203	1.209	0	50	ADAA	in-vitro
CNC/C=C/c1ccccc1	5996281	RHPMSSCVPPONDM-VMPITWQZSA-N	147.221	1.919	0	50	ADAA	in-vitro
Oc1cccc(-c2nnco2)c1	6471675	CSMNFUDFDBVTHP-UHFFFAOYSA-N	162.148	1.442	0	50	ADAA	in-vitro
COc1ccccc1[C@@H]1CNCCO1	11803017	RPCKHOCCYPQVAF-NSHDSACASA-N	193.246	1.356	0	50	ADAA	in-vitro
CCNCc1c(C)nn(C)c1C	11920320	UMXGKHVBQSAEKG-UHFFFAOYSA-N	167.256	1.146	0	50	ADAA	
O=C1CCCC[C@@H]1F	12359143	VQYOFTVCYSPHPG-YFKPBYRVSA-N	116.135	1.468	0	50	ADAA	in-vitro
Cc1ccc(OC2CCNCC2)cn1	14631956	IUYVQHKOIHBGRC-UHFFFAOYSA-N	192.262	1.521	0	50	ADAA	
CCCNc1ccc(Cl)nn1	15021430	QXJWIXPQOHPVFC-UHFFFAOYSA-N	171.631	1.952	0	50	ADAA	in-vitro
CN(C)[C@H](CN)c1cccs1	19702313	RVHCVEZJFGCTCX-SSDOTTSWSA-N	170.281	1.310	0	50	ADAA	in-vitro
O=C(O)C(F)(F)c1ccccn1	36533707	YSLRWDAJQZZLAQ-UHFFFAOYSA-N	173.118	1.258	0	50	ADAA	in-vitro
COc1cccc(Cl)c1N	38582613	SEZKSJHQUIRBCN-UHFFFAOYSA-N	157.600	1.931	0	50	ADAA	in-vitro
Clc1nncs1	39348794	UHOKROAAKKMQQX-UHFFFAOYSA-N	120.564	1.192	0	50	ADAA	in-vitro
Cc1c(C)c(C)c(CO)c(CO)c1C	59493500	TZOJZYOVGPRGOI-UHFFFAOYSA-N	194.274	1.905	0	50	ADAA	
Oc1ccc(Cl)c(O)c1F	90411222	MJFCQXFVQKSWHY-UHFFFAOYSA-N	162.547	1.890	0	50	ADAA	
OC[C@H]1CCC1(F)F	95743402	YTWXKQWZHLTWCX-SCSAIBSYSA-N	122.114	1.024	0	50	ADAA	in-vitro
O=c1cnc2ccc(F)c(F)c2[nH]1	114429511	CZWCIWWHQLOLLI-UHFFFAOYSA-N	182.129	1.201	0	50	ADAA	in-vitro
CCSc1ccc(O)cn1	114706162	KZBUEVIAKMOBGK-UHFFFAOYSA-N	155.222	1.899	0	50	ADAA	
Fc1ccc(Cn2ccnc2)nc1	306173932	LVPSANJXIGTKKT-UHFFFAOYSA-N	177.182	1.466	0	50	ADAA	
CC[C@@H]1C[C@H]1NC(=O)c1cc(F)c[nH]1	334354976	AGLPTPXTOFVLHM-HTRCEHHLSA-N	196.225	1.682	0	50	ADAA	
Cc1c(N)cnn1CC(F)F	575512440	NXYUNDYUMQKKNU-UHFFFAOYSA-N	161.155	1.039	0	50	ADAA	
C=Cc1c(F)ccnc1O	584884032	GFCCDMIDCRZWIO-UHFFFAOYSA-N	139.129	1.569	0	50	ADAA	
NC[C@H]1C[C@@H]2CCCC[C@H]2O1	1554770968	VFONSNQWJVXRFM-DJLDLDEBSA-N	155.241	1.293	0	50	ADAA	
O=Cc1ncoc1C1CCC1	1775954843	PMPWYQPFUBYBEO-UHFFFAOYSA-N	151.165	1.755	0	50	ADAA	
NNc1ccc(Cl)cc1	88600	XXNOGQJZAOXWAQ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	biogenic,in-vitro
CC1(C)C[C@@H](C(=O)O)CCO1	323256	GRROPKFZKZZTQE-LURJTMIESA-N	158.197	1.276	0	50	ADAA	biogenic,in-vitro
Cc1ccc(C)[n+](C)c1	967293	CCXIUFAOVMDXFT-UHFFFAOYSA-N	122.191	1.128	0	50	ADAA	
CN(C)C(=O)C(Cl)(Cl)Cl	2168753	WGBMKQSRUSKSOM-UHFFFAOYSA-N	190.457	1.445	0	50	ADAA	in-vitro
COc1ccc([C@H](N)CCO)cc1	2387057	WHWMCHUIUINGOD-SNVBAGLBSA-N	181.235	1.077	0	50	ADAA	in-vitro
NC[C@@H](O)c1cc2ccccc2s1	2525313	DBAUVLAWSVALIA-MRVPVSSYSA-N	193.271	1.893	0	50	ADAA	in-vitro
O=Cc1ccc(-c2cncnc2)cc1	2583842	BXNXTOLXLPQMHS-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
C[C@H](O)c1nc2ccc(N)cc2[nH]1	10338352	LHBIQQWXXNJTFU-YFKPBYRVSA-N	177.207	1.198	0	50	ADAA	in-vitro
CCCOc1ccc([C@H](N)CO)cc1	12404654	XORDMQJDGXLWSM-LLVKDONJSA-N	195.262	1.468	0	50	ADAA	
Nc1ncc(-c2ccc(F)cc2)[nH]1	12404792	ANHNVGOEKUWHGJ-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
Cc1scc(CCN)c1C	15678310	MDVMPJVPHAZSJE-UHFFFAOYSA-N	155.266	1.866	0	50	ADAA	in-vitro
O=C1NC2(CCCC2)NC2=C1CCC2	19897865	ZQQKTAPRAXKPMD-UHFFFAOYSA-N	192.262	1.414	0	50	ADAA	
CC(C)CCN[C@H](C)C(=O)O	21951473	CTQVAKLHSROWRN-SSDOTTSWSA-N	159.229	1.095	0	50	ADAA	
CC(C)[C@@H](CN)N1CCCC1	22921619	ITOYOTJXYAOWBL-SECBINFHSA-N	156.273	1.066	0	50	ADAA	in-vitro
COC(=O)C1(N)CCC(C)CC1	36379431	QXRALRQVSKYBDB-UHFFFAOYSA-N	171.240	1.067	0	50	ADAA	biogenic,in-vitro
CCOc1cc(C)ccc1CN	51580347	RASYGGHGWXNHPJ-UHFFFAOYSA-N	165.236	1.852	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)ncc1O	67176114	HRQRNMNNTRITIK-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	
NC1(c2ccc(Cl)cc2)CC(O)C1	71654936	GXYJVPQFSRJBFI-UHFFFAOYSA-N	197.665	1.649	0	50	ADAA	
CCCOc1ccc(O)c(C=O)c1	83815129	AGQUDWHLJXZJFM-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	
S=c1nc(S)nc(S)[nH]1	95099944	WZRRRFSJFQTGGB-UHFFFAOYSA-N	177.279	1.112	0	50	ADAA	in-vitro
O=C1N[C@@H]2[C@H]1C=CCC[C@@H]1C[C@@H]21	104281110	PGULKXCUSMIPFI-FNCVBFRFSA-N	163.220	1.087	0	50	ADAA	
CN(C)[Si](C)(C)C	169743092	KAHVZNKZQFSBFW-UHFFFAOYSA-N	117.268	1.383	0	50	ADAA	in-vitro
Brc1cc2cc[nH]c2nn1	211517620	RXFMAGXEQDMBML-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	
COc1ccc(S)c(C=O)c1	238393247	UIWFSURGKKLYOD-UHFFFAOYSA-N	168.217	1.796	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12	257355386	ALGYNBXGDXXSEN-IMFYSGRJSA-N	124.183	1.023	0	50	ADAA	
FC(F)C12CC(CN1)C2	306370344	LYEBDOQCTRDNIO-UHFFFAOYSA-N	133.141	1.004	0	50	ADAA	
NC[C@@H]1CNC[C@@H](C2CCCCC2)C1	757207682	BYUPCOKRAMNPHI-PWSUYJOCSA-N	196.338	1.751	0	50	ADAA	
C[C@H](NCc1ccccc1)C(=O)O	129353	RLIHXKPTGKETCC-QMMMGPOBSA-N	179.219	1.249	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)cc1	157537	LZXXNPOYQCLXRS-UHFFFAOYSA-N	151.165	1.055	0	50	ADAA	in-vitro
CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)O	227560	PKLZSYAHHJSOFE-SSDOTTSWSA-N	199.250	1.108	0	50	ADAA	in-vitro
CCn1c(CO)nc2ccccc21	305704	YPMCFIDLEKUBHI-UHFFFAOYSA-N	176.219	1.549	0	50	ADAA	
CC1(C)Oc2ccc(C(=O)O)cc2O1	345598	GMULXWRTLFQMEG-UHFFFAOYSA-N	194.186	1.892	0	50	ADAA	in-vitro
Nc1ccnn1C1CCCCC1	809979	PTQWQGFQOJOBJK-UHFFFAOYSA-N	165.240	1.971	0	50	ADAA	in-vitro
C/C(=C/C=C(/C)C(=O)O)C(=O)O	1705075	HVMNFKUBOVSQCO-GLIMQPGKSA-N	170.164	1.048	0	50	ADAA	
O=C(O)c1ncccc1S	2379148	ZYFDNIOIEFZULT-UHFFFAOYSA-N	155.178	1.069	0	50	ADAA	in-vitro
Cc1cccc(CN)c1C	2510231	UKLRWOHZBISUMI-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	in-vitro
CC[C@@H](C)OC(=O)CC(C)=O	2522806	QSTNBMLCULGCQE-SSDOTTSWSA-N	158.197	1.307	0	50	ADAA	in-vitro
CC(C)(C)[C@H]1CCCN1	3732219	IQJZUYFOSMJZSV-SSDOTTSWSA-N	127.231	1.785	0	50	ADAA	in-vitro
N[C@@H](CCO)c1ccccc1F	4037476	KPRDDNOUZSPGDK-VIFPVBQESA-N	169.199	1.208	0	50	ADAA	in-vitro
C[C@@H]1CC(C(=O)O)=C(C(=O)O)[C@H](C)C1	4582524	BXEHASASRLOLKY-NTSWFWBYSA-N	198.218	1.518	0	50	ADAA	
CCCOc1ccc(N)c(N)c1	5139189	UUAOMJOZLSTWIP-UHFFFAOYSA-N	166.224	1.640	0	50	ADAA	in-vitro
O=C(Nc1ccccc1)[C@@H]1CCCO1	5774589	NTBZYNPSZZIZLS-JTQLQIEISA-N	191.230	1.804	0	50	ADAA	
Cc1ccc(N2CCCC2=O)cc1N	12462347	JPWYHWFXQQVCID-UHFFFAOYSA-N	190.246	1.704	0	50	ADAA	in-vitro
CCOCn1cnc(C(=O)OCC)c1	16124230	DNGLXMVZHDGPRW-UHFFFAOYSA-N	198.222	1.054	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](N(C)CCN(C)C)C1	19642233	DLTSRPPQOXORJH-MNOVXSKESA-N	184.327	1.668	0	50	ADAA	
Cc1cc(C)n2cc(CN)nc2c1	20417272	SKGZYIOXRGOANX-UHFFFAOYSA-N	175.235	1.410	0	50	ADAA	
CCCC[C@H](CC)CNN	20482185	SUFNSZIJMAMLCJ-QMMMGPOBSA-N	144.262	1.666	0	50	ADAA	
Nc1c(Cl)ccnc1Cl	21981795	ZSJYSZWQVCWDQO-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
COC(=O)c1cccc(Cl)c1N	22116151	MSXSZFYRADEEJA-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
Cc1cc(CC(=O)O)ccc1F	31893035	VZDGZGNZGMJNPR-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CCOCCOc1ccccc1O	35359117	GXDZHADMGUWWRX-UHFFFAOYSA-N	182.219	1.808	0	50	ADAA	
Cc1ccc(N)nc1Cl	39050372	KPZRCZMNXPBHEH-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
COC(=O)c1c(F)ccc(F)c1F	40571813	YPJBTQSRHVPURE-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	
COC(=O)c1cc(C)ccc1F	44199761	KPJYZNQMHXINEO-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](c2ccccc2N)C(=O)N1	96027017	KRWZJDIYEBOJSW-VXNVDRBHSA-N	190.246	1.261	0	50	ADAA	
C[C@@H](CO)CC1CCNCC1	115046783	VFGLPYFBSNRKJN-MRVPVSSYSA-N	157.257	1.005	0	50	ADAA	
O=C1C[C@H](CCC(F)(F)F)CN1	116824515	UWEUPMBQJMCUOW-YFKPBYRVSA-N	181.157	1.465	0	50	ADAA	
O=C1CSC[C@H](c2ccccc2)N1	196428722	ZAPKLQVJCWNRDC-SECBINFHSA-N	193.271	1.591	0	50	ADAA	
O=Cc1ccnn1CC1CCC1	212189870	BKFPTUPSKBJQLT-UHFFFAOYSA-N	164.208	1.496	0	50	ADAA	in-vitro
COC(=O)[C@@](C)(N)C1CCCC1	215467321	XMAQSPHKQMOPHS-VIFPVBQESA-N	171.240	1.067	0	50	ADAA	
C[C@@H]1[C@H]2CC[C@@](C)(CC2=O)[C@@H]1C(=O)O	216554835	FUCATPVRKUPOIW-VXPPSSQKSA-N	196.246	1.712	0	50	ADAA	
CCOC(=O)/C=C/c1cc(C)on1	231428628	NEUIHVIMBYUVCG-SNAWJCMRSA-N	181.191	1.559	0	50	ADAA	
CC(C)[C@H](C)Oc1nn(C)cc1N	231663992	GPNOGAGORCXLRT-ZETCQYMHSA-N	183.255	1.426	0	50	ADAA	
C1CC([C@@H]2CNCCOC2)C1	238850646	CHASZGCGFIWUIC-SECBINFHSA-N	155.241	1.023	0	50	ADAA	in-vitro
NCC(F)(F)C1(O)CCCCC1	257976968	ZFDKCUDGCSMYQY-UHFFFAOYSA-N	179.210	1.276	0	50	ADAA	
CCOC(=O)[C@H]1NCCc2occc21	259861269	SGGMHYHMJWTUHJ-VIFPVBQESA-N	195.218	1.030	0	50	ADAA	
O=C(O)c1c[nH]cc1Br	307723963	WSYRYGLBZIGMFR-UHFFFAOYSA-N	189.996	1.475	0	50	ADAA	
NC[C@@H]1[C@@H]2CCC(F)(F)[C@H]21	1857779839	QGCAARAYDUUPAE-KVQBGUIXSA-N	147.168	1.236	0	50	ADAA	
CC(=O)Nc1nc(C)cs1	74157	DPDJXTANWGNJOE-UHFFFAOYSA-N	156.210	1.410	0	50	ADAA	in-vitro
O=C(c1ccccc1)c1cc[n+]([O-])cc1	384469	UQNSTGILJBPJQN-UHFFFAOYSA-N	199.209	1.551	0	50	ADAA	
CCO[C@@H]1CCC[C@@H](OCC)O1	394349	BIQXDHHBTSGBPW-IUCAKERBSA-N	174.240	1.912	0	50	ADAA	in-vitro
CC(C)[C@@H]1NC(=O)OC1(C)C	396160	QICFUFOXXNIZFF-LURJTMIESA-N	157.213	1.529	0	50	ADAA	
CCC(=O)OCCC(C)C	1586316	XAOGXQMKWQFZEM-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
C1C[C@@H]2CNC[C@H](C1)C2	2001666	XAIUACHCJPWUEF-OCAPTIKFSA-N	125.215	1.396	0	50	ADAA	in-vitro
CC(C)c1cnccn1	2011524	GIMBKDZNMKTZMG-UHFFFAOYSA-N	122.171	1.600	0	50	ADAA	endogenous,in-man
NCCCCN1CCCCCC1	4226756	DQTXUJFORHDORW-UHFFFAOYSA-N	170.300	1.601	0	50	ADAA	in-vitro
Cc1nn(C)cc1-c1cc[nH]n1	4243627	LNJKDWJFZASOPC-UHFFFAOYSA-N	162.196	1.119	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)C(=O)O)cc1F	4255967	SSVSYYUISCXCSO-QMMMGPOBSA-N	183.182	1.219	0	50	ADAA	
CC(C)(C)c1cc(C(=O)O)n[nH]1	4674344	RQRWZFJMPKHYIC-UHFFFAOYSA-N	168.196	1.405	0	50	ADAA	in-vitro
O=c1ccc(Br)c[nH]1	8772776	NDMZZQRNZFWMEZ-UHFFFAOYSA-N	173.997	1.137	0	50	ADAA	in-vitro
CC(C)c1noc([C@H]2CCCNC2)n1	12359810	RQHLIISYGVVOMZ-QMMMGPOBSA-N	195.266	1.660	0	50	ADAA	
CSc1nccn1C	13507689	LKIVEIAXFZBGMO-UHFFFAOYSA-N	128.200	1.142	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H]1c1cccs1	20380944	OOQRPGJTEUOBHT-NTSWFWBYSA-N	168.217	1.936	0	50	ADAA	in-vitro
CCOc1ccnc(F)c1	21982022	GDBFDUQCZKHTRP-UHFFFAOYSA-N	141.145	1.619	0	50	ADAA	in-vitro
Fc1cccnc1N1CCCC1	38537256	FLXRRBDRRRZNHQ-UHFFFAOYSA-N	166.199	1.821	0	50	ADAA	in-vitro
FC=C(F)F	57989955	MIZLGWKEZAPEFJ-UHFFFAOYSA-N	82.024	1.694	0	50	ADAA	
Cc1cnc2oc(CO)cc2c1	66054208	GIGQFINHHUTCAQ-UHFFFAOYSA-N	163.176	1.629	0	50	ADAA	in-vitro
Cc1cc(F)cc(N)c1N	83598487	BZQWMNWLDUNJJX-UHFFFAOYSA-N	140.161	1.299	0	50	ADAA	in-vitro
OCCc1ccc2cc(F)ccc2n1	84284799	CWJGMWAWDVEDML-UHFFFAOYSA-N	191.205	1.909	0	50	ADAA	
C[C@H](O)c1ncc(F)cc1F	95630923	NMGPUCUNYDZMBE-BYPYZUCNSA-N	159.135	1.413	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@@H](N)CC1	100025388	WASRJUXSLHUONH-ZKCHVHJHSA-N	171.240	1.067	0	50	ADAA	
O=C1O[C@H]2C=CC=C[C@H]1C2	100124100	GFUHHAFPAPLHDR-BQBZGAKWSA-N	136.150	1.044	0	50	ADAA	
CCOC(=O)c1cn(C(C)C)cn1	142899867	CSGPLBRMRXBYOR-UHFFFAOYSA-N	182.223	1.641	0	50	ADAA	
Cn1cc(C(N)=O)c(C(F)(F)F)c1	168991010	ZKMKMMLDHPBJEA-UHFFFAOYSA-N	192.140	1.143	0	50	ADAA	
OC[C@@]1(CC2CC2)CCCNC1	205361984	OTTPIZQTOZWLTG-SNVBAGLBSA-N	169.268	1.149	0	50	ADAA	
C[C@H](O)Cn1nccc1C(F)(F)F	216702285	QKJPJHYJGQYIBG-YFKPBYRVSA-N	194.156	1.283	0	50	ADAA	
CC[C@H](C)NC(=O)[C@@H]1C[C@H]1C	251775700	ISKBEMXAWJFEOA-GJMOJQLCSA-N	155.241	1.557	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@@H](F)C1=O	536952415	CCGMKEVAJMELJF-DSYKOEDSSA-N	144.189	1.960	0	50	ADAA	
C[C@H](N)[C@H]1COc2cc(O)ccc2C1	675063671	KBAAQSVDUQACAF-IONNQARKSA-N	193.246	1.291	0	50	ADAA	
N=[S@]1(=O)CCNc2ccccc21	685944142	RBNXTXAPTCRZAN-LBPRGKRZSA-N	182.248	1.518	0	50	ADAA	
O=C(O)[C@@H]1CCC[C@@H]1C1CCNCC1	1772715562	FJFNCDIWIXLVNH-NXEZZACHSA-N	197.278	1.487	0	50	ADAA	
CC(F)(F)C12CC(CN)(C1)C2	1875336143	SUZMREZNVCUKHE-UHFFFAOYSA-N	161.195	1.771	0	50	ADAA	
CC(=O)Nc1cccc(O)c1	1691	QLNWXBAGRTUKKI-UHFFFAOYSA-N	151.165	1.351	0	50	ADAA	biogenic,world
O=Cc1cccnc1Cl	168332	KHPAGGHFIDLUMB-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
Nc1ccnc(-c2ccncc2)n1	168741	AFNZWLWIUXHAIW-UHFFFAOYSA-N	172.191	1.121	0	50	ADAA	in-vitro
CC(C)=CCC[C@]1(C)NC(=O)NC1=O	189086	DWHPGBUSXZURCE-JTQLQIEISA-N	196.250	1.331	0	50	ADAA	
CC1=CC[C@H](C(=O)O)CC1	1654152	OYOQOLNBTPTFEM-ZETCQYMHSA-N	140.182	1.817	0	50	ADAA	in-vitro
Cc1ccc(S(=O)(=O)O)c(C)c1	1693318	CHZLVSBMXZSPNN-UHFFFAOYSA-N	186.232	1.550	0	50	ADAA	in-vitro
CCCn1ncc(C(C)=O)c1C	2390443	HNHSSZURMHIKRN-UHFFFAOYSA-N	166.224	1.804	0	50	ADAA	in-vitro
Cc1cc(NC(=O)[C@@H]2C[C@H]2C)no1	13744245	XJIHKKYCIKYASW-IYSWYEEDSA-N	180.207	1.578	0	50	ADAA	
COC(=O)c1ccc(F)c(OC)c1	32191994	BKTVDAXZKFVQPF-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
COC(=O)[C@H]1CN1Cc1ccccc1	32239600	QBIVBBBSVOOSSO-RWANSRKNSA-N	191.230	1.044	0	50	ADAA	
CCN(C)C1(CN)CCCCC1	32445519	IRJZFGMWHRHSRU-UHFFFAOYSA-N	170.300	1.600	0	50	ADAA	in-vitro
CC(C)(C)c1nc[nH]n1	34741413	OKQVUMMFRMUJMX-UHFFFAOYSA-N	125.175	1.102	0	50	ADAA	in-vitro
Clc1cn2ccnc2cn1	39310808	PTWXEVLXAHFMKK-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
Cc1nc2cccnc2o1	39436728	VFTDYERUQVBMLH-UHFFFAOYSA-N	134.138	1.531	0	50	ADAA	in-vitro
CCN1CCC2(CCCNC2)CC1	49584910	NTLOBCCYUKSOHP-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	in-vitro
CC(C)C1CC(CO)C1	67175834	FVHPFGGDBCIDRZ-UHFFFAOYSA-N	128.215	1.661	0	50	ADAA	
O=C(O)c1cccc2nnsc12	71405159	COAIOOWBEPAOFY-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
CCCC(CCC)S(=O)(=O)O	78217478	UNDBKFIFRQCZQF-UHFFFAOYSA-N	180.269	1.843	0	50	ADAA	
c1ccc2c(c1)nc1n2CCNCC1	84232699	JRCKNPRYSOIYFJ-UHFFFAOYSA-N	187.246	1.182	0	50	ADAA	
O=C(O)c1cc(-c2nccs2)on1	87546390	GJYQCDMPWRJWNG-UHFFFAOYSA-N	196.187	1.496	0	50	ADAA	in-vitro
CCc1nc(Br)nn1C	95496202	HXMMLGNJMQMZLK-UHFFFAOYSA-N	190.044	1.140	0	50	ADAA	in-vitro
C[C@@H](N)c1cccc(F)n1	104520705	JMWKMDAXGWSOFO-RXMQYKEDSA-N	140.161	1.240	0	50	ADAA	
C[C@@]1(F)CCCNCC1	110916107	HRAWFHJFJYXNTN-SSDOTTSWSA-N	131.194	1.488	0	50	ADAA	
Oc1ccnc(O)c1C(F)(F)F	238728700	BNOFEWHAHVWZFR-UHFFFAOYSA-N	179.097	1.512	0	50	ADAA	
CN(C)CCCN[C@@H]1C[C@H]2CC[C@H]1C2	250368907	ZWWKRYFPNONEAW-SDDRHHMPSA-N	196.338	1.716	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H](N)CCC1(C)C	306953166	FOEUPILNBNWENQ-YUMQZZPRSA-N	185.267	1.313	0	50	ADAA	
O=C(O)c1coc2c1C(=O)CCC2	108349	FABBWECRHZNMDQ-UHFFFAOYSA-N	180.159	1.497	0	50	ADAA	in-vitro
O=C(O)c1cnccc1Cl	332947	IMRGVWZLCZERSQ-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
C[C@H](N)c1cccnc1	801642	IQVQNBXPYJGNEA-LURJTMIESA-N	122.171	1.101	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1ccccc1O	2506826	SRBYHEKXHQYMRN-BQYQJAHWSA-N	192.214	1.969	0	50	ADAA	
OCCSc1ccc(F)cc1	2511058	FWKSXVPFRPLQPN-UHFFFAOYSA-N	172.224	1.910	0	50	ADAA	
Nc1ccc(F)c(F)c1N	2526225	QILZDWMMWFCBPW-UHFFFAOYSA-N	144.124	1.129	0	50	ADAA	in-vitro
Cc1cccc(F)c1O	4208889	FPPAKOISAFCWJT-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
COC(=O)c1cc(-c2ccco2)on1	6857893	VTEZSUGFQUZAQW-UHFFFAOYSA-N	193.158	1.721	0	50	ADAA	in-vitro
COC(=O)c1c(N)oc(C)c1C(C)=O	11851404	BVTYBQHDQWYJNH-UHFFFAOYSA-N	197.190	1.159	0	50	ADAA	
NC(=S)c1ccnc2ccccc12	14808505	CVBYCKKBOIJRTK-UHFFFAOYSA-N	188.255	1.869	0	50	ADAA	in-vitro
Nc1ncc(Cl)cc1F	16158481	FPUPPVDVOFJSEP-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
Nc1ccc2cc[nH]c2n1	18615034	OHPOAAFCWFZVPF-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
C[C@@H]1CCC(=O)N1c1cccc(N)c1	19092149	HSOSVRQUSPTFGY-MRVPVSSYSA-N	190.246	1.784	0	50	ADAA	in-vitro
NCCNCc1ccccc1Cl	19369186	WTGFJEQTHKHUID-UHFFFAOYSA-N	184.670	1.388	0	50	ADAA	
O=C1CCN(c2ccccn2)CC1	19505840	CSNJUQMJDHNKHI-UHFFFAOYSA-N	176.219	1.251	0	50	ADAA	in-vitro
CC(C)(N)C(=O)Nc1ccccc1	19672517	JAYWADDVMGWPRQ-UHFFFAOYSA-N	178.235	1.362	0	50	ADAA	
C[C@H]1CCC[C@@H](N2CCOCC2)C1	23550029	XYFQRZLHYHHVIQ-WDEREUQCSA-N	183.295	1.897	0	50	ADAA	
c1cnn([C@H]2CCCCO2)c1	33359464	IMZWSOSYNFVECD-MRVPVSSYSA-N	152.197	1.582	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C=O)nc1	34601504	LFOIOKMHVHLARR-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	
C[C@@H]1C=CC2=C(CCC2)NC1=O	45027618	QGZBSUXDURPPIU-SSDOTTSWSA-N	163.220	1.747	0	50	ADAA	
CCc1c[nH]nc1[C@@H]1CCCNC1	67642076	KYLPWUWFELGMFW-SECBINFHSA-N	179.267	1.439	0	50	ADAA	
Cc1[nH]c2ncccc2c1CN(C)C	72194166	SBAZYDCUVATMSB-UHFFFAOYSA-N	189.262	1.933	0	50	ADAA	in-vitro
COC1(OC)CCC(CO)CC1	85483102	PXFYBMNWJONODH-UHFFFAOYSA-N	174.240	1.158	0	50	ADAA	in-vitro
NC(=O)c1ccncc1C(F)(F)F	95616373	GZQWHSYPQHQEHH-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	in-vitro
OCC12C[C@@H]3CC(C[C@H](C3)C1)O2	144829189	CXQHXBRNBRPJRY-DKEVHCRPSA-N	168.236	1.326	0	50	ADAA	in-vitro
Oc1ccc(F)c2c1CCNC2	212274496	YAPQDOVDPGZOFA-UHFFFAOYSA-N	167.183	1.177	0	50	ADAA	
C[C@H]1CCC[C@H](F)C1=O	238459516	CHVWRYSWQOSJAR-WDSKDSINSA-N	130.162	1.714	0	50	ADAA	
COC(=O)c1cnc(C(F)F)cn1	261002239	SYGUENFPBZOVOQ-UHFFFAOYSA-N	188.133	1.201	0	50	ADAA	
CC(C)Cn1ncc2c1CCNC2	607708539	AHHGLFOONXJWLS-UHFFFAOYSA-N	179.267	1.185	0	50	ADAA	
O=C(O)CC1Cc2ccccc2C1	156228	TULDPXYHBFBRGW-UHFFFAOYSA-N	176.215	1.876	0	50	ADAA	in-vitro
NC(=O)c1c(F)ccc(F)c1F	156357	BWWGEHSEZGXEKB-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	in-vitro
CN(N)c1ccc(C(F)(F)F)cn1	165261	LZYILLLQHBJCFB-UHFFFAOYSA-N	191.156	1.410	0	50	ADAA	
C1=CC2(C=CCC1)OCCO2	404834	YSFODKFEYFZXRY-UHFFFAOYSA-N	152.193	1.636	0	50	ADAA	
CC(C)C(=O)Nc1cccc(N)c1	570137	HAUYNXLUELAHAQ-UHFFFAOYSA-N	178.235	1.863	0	50	ADAA	in-vitro
Clc1cccc2nonc12	1430622	YLEBWUGKYMZPQQ-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	in-vitro
COc1cc(OC)c(OC)c(OC)c1	1640886	OIHYPOOSWQXFMZ-UHFFFAOYSA-N	198.218	1.721	0	50	ADAA	in-vitro
NCCCNc1ccccc1	1746175	DOSWHECVUKBMCG-UHFFFAOYSA-N	150.225	1.447	0	50	ADAA	
O=C1C(O)=Nc2ccccc21	2047514	JXDYKVIHCLTXOP-UHFFFAOYSA-N	147.133	1.471	0	50	ADAA	biogenic,in-vivo
NC1CCN(C[C@@H]2CC=CCC2)CC1	2527154	IFDXHDOCXPKDDX-LLVKDONJSA-N	194.322	1.766	0	50	ADAA	in-vitro
C[C@@H](N)[C@H]1COc2ccccc2O1	3683932	AANTWDPFFAREMQ-GMSGAONNSA-N	179.219	1.174	0	50	ADAA	
COC(=O)CC(=O)c1ccccc1C	4269559	JWIUIMDIPDFRDI-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	
CC(C)c1cc(C(=O)O)n(C)n1	4503354	FJPHBZNCWOYBDN-UHFFFAOYSA-N	168.196	1.242	0	50	ADAA	in-vitro
CCc1cccc(C)c1NC(=O)CO	5956640	MXMPHDJVYOMMTN-UHFFFAOYSA-N	193.246	1.488	0	50	ADAA	
O=c1[nH]cnc2oc3ccccc3c12	10110144	KPLWNWZDFPMLHZ-UHFFFAOYSA-N	186.170	1.669	0	50	ADAA	
CCCc1cc(CNC)on1	35655517	BRDYAYJGPIJMTK-UHFFFAOYSA-N	154.213	1.347	0	50	ADAA	
CC(C)(C)OC(=O)CC1CCNCC1	71244523	HIAIZEPNWNXJBP-UHFFFAOYSA-N	199.294	1.718	0	50	ADAA	in-vitro
CNc1cc(C(F)(F)F)n[nH]1	79387578	UGBLXUVMPXXKRK-UHFFFAOYSA-N	165.118	1.470	0	50	ADAA	
CCOC(=O)c1cccn2cncc12	82046535	IZZCPMXJHNYFKD-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	
O=C(O)c1cccc(=S)n1O	145002146	BNYCWOPXGQKREA-UHFFFAOYSA-N	171.177	1.153	0	50	ADAA	in-vitro
CC[C@@H](C)[C@@H]1N[C@@H](C(=O)O)CS1	169616488	VFUSLWYDMLQHQH-FSDSQADBSA-N	189.280	1.148	0	50	ADAA	
C=Cc1cncc(C=O)c1	208345487	ZNFRMHVQXFKZQX-UHFFFAOYSA-N	133.150	1.537	0	50	ADAA	
Brc1cnc2cncn2c1	237971905	QNKITFQPFNXSLV-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H](CO)C[C@@H]21	1857787694	OQMIQSJCLLGJCT-GUWRXMSHSA-N	196.290	1.676	0	50	ADAA	
O=C(O)Cc1ccccc1O	164777	CCVYRRGZDBSHFU-UHFFFAOYSA-N	152.149	1.019	0	50	ADAA	endogenous,in-man
N[C@@H](CC(=O)O)c1cccc(Cl)c1	169800	LIDRHPCWOYOBIZ-QMMMGPOBSA-N	199.637	1.815	0	50	ADAA	in-vitro
NC(=O)Cc1cccc2ccccc12	388180	XFNJVKMNNVCYEK-UHFFFAOYSA-N	185.226	1.868	0	50	ADAA	endogenous,in-man
COC(=O)[C@H]1CCCC[C@H]1C(=O)O	401954	BOVPVRGRPPYECC-RQJHMYQMSA-N	186.207	1.050	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1CCCCO1	1295978	WRJWKHJGSNPGND-LURJTMIESA-N	144.170	1.030	0	50	ADAA	in-vitro
Cc1cccnc1C(=O)O	1701247	LMHIBYREWJHKNZ-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
CCOC(=O)[C@]1(F)CCCCC1=O	2572808	WBRNDLRGLOAFCQ-VIFPVBQESA-N	188.198	1.401	0	50	ADAA	
Cc1cc(N)n(-c2ccc(F)cc2)n1	3263808	TZLARBJWGJNNIP-UHFFFAOYSA-N	191.209	1.902	0	50	ADAA	in-vitro
O=Cc1cnc(N2CCCCC2)nc1	4487046	CDYSOZHCSGJKEP-UHFFFAOYSA-N	191.234	1.279	0	50	ADAA	in-vitro
Fc1ccccc1[C@@H]1COCCN1	11803307	DTLPOEHMACVZTQ-JTQLQIEISA-N	181.210	1.487	0	50	ADAA	
Nc1nc(-c2ccncc2)ns1	12336606	KRBQJJDPWOTAQA-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	in-vitro
Cn1nc(CO)cc1-c1cccs1	12370337	HJYKWWXWCFOUID-UHFFFAOYSA-N	194.259	1.641	0	50	ADAA	in-vitro
COc1cc(O)c(C(=O)O)cc1OC	13541475	RUBXSZYVSFYJQR-UHFFFAOYSA-N	198.174	1.108	0	50	ADAA	
Cc1cc(C(=O)Nc2ccon2)no1	13745860	RMFVQLJLGOGGRR-UHFFFAOYSA-N	193.162	1.223	0	50	ADAA	
CC(C)(C)OC(=O)NC1CC(=O)C1	26441413	FNHPTFKSPUTESA-UHFFFAOYSA-N	185.223	1.243	0	50	ADAA	in-vitro
FC(F)(F)c1ccon1	34140131	IXOFDKUWTXPQFC-UHFFFAOYSA-N	137.060	1.693	0	50	ADAA	
COC(=O)C(F)(F)c1ccccc1	39250268	VWHZGGBEUOYQJC-UHFFFAOYSA-N	186.157	1.951	0	50	ADAA	
O=C(O)c1cnn(C2CCC2)c1	71792110	YDPDUABHUDEMLW-UHFFFAOYSA-N	166.180	1.306	0	50	ADAA	
Cc1cc(F)c(C(=O)O)c(F)c1	82046528	NSHGGEJETYWOKY-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
Cc1nc(Cl)c2[nH]ccc2n1	95093400	BPKZZFKLMGDUQF-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	
CC(=N)c1c(O)cc(O)cc1O	100038314	DGZVLIQCYZFBLF-UHFFFAOYSA-N	167.164	1.191	0	50	ADAA	
O=C1CC(=O)CC2(CCC2)C1	100038407	UIGXEVGBZZHZJY-UHFFFAOYSA-N	152.193	1.479	0	50	ADAA	
Cc1cccc(F)c1CC(=O)O	169796608	MEQSIPPAGRBFQJ-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	
Nc1cnn2cc(C3CC3)cnc12	219450010	FQLKOASHNNGLHC-UHFFFAOYSA-N	174.207	1.189	0	50	ADAA	
C[C@@H]1CCCN(C[C@H]2CCCCN2)C1	242723193	YFVFCHMUBAYVAT-VXGBXAGGSA-N	196.338	1.860	0	50	ADAA	in-vitro
CN1CC2(CCC2)CC[C@H]1CN	1535543718	QEYANOSVHJLLDU-VIFPVBQESA-N	168.284	1.210	0	50	ADAA	
FC(F)(F)C1([C@H]2CCCNC2)N=N1	1535645031	PRGUFLBGMFOMJR-YFKPBYRVSA-N	193.172	1.710	0	50	ADAA	
O=C(O)[C@]12CCC[C@@H]1C2(F)F	1772715703	SRBHXVYJADAQOA-NJGYIYPDSA-N	162.135	1.506	0	50	ADAA	
COc1ccccc1[C@H]1C[C@H](N)C1	1772717932	KEDICAZZBORDJM-KYZUINATSA-N	177.247	1.900	0	50	ADAA	
CC(=O)N[C@H](CN(C)C)c1ccco1	1875321254	ACGGKPHJFGYJOX-SECBINFHSA-N	196.250	1.018	0	50	ADAA	
Cc1cc(=O)oc2cc(N)ccc12	57949	GLNDAGDHSLMOKX-UHFFFAOYSA-N	175.187	1.684	0	50	ADAA	biogenic,in-vivo
C[C@@H]1CC(=O)c2c(O)ccc(O)c21	401189	LCIMOLKNVIKCLU-RXMQYKEDSA-N	178.187	1.788	0	50	ADAA	
C[n+]1c(NN)sc2ccccc21	409433	PHOLIFLKGONSGY-UHFFFAOYSA-O	180.256	1.011	0	50	ADAA	
NC(=S)NC1CCCCC1	1382859	LEEHHPPLIOFGSC-UHFFFAOYSA-N	158.270	1.152	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccccc1	1715184	IASIJDXUZOLTAH-UHFFFAOYSA-N	161.204	1.579	0	50	ADAA	
Nc1ccc2c(c1)CCN2	2574301	CNSBIJRLKLHUIQ-UHFFFAOYSA-N	134.182	1.237	0	50	ADAA	in-vitro
CCc1ccc([C@H](N)C(=O)O)cc1	2582471	PWKCANDKDKPYIT-VIFPVBQESA-N	179.219	1.333	0	50	ADAA	biogenic,in-vitro
CCOC(=O)CCC(C)C	2584406	OFQRUTMGVBMTFQ-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
CC(C)(O)[C@](C)(N)c1ccccc1	3136985	UAFRZHPCPUUEGX-LLVKDONJSA-N	179.263	1.631	0	50	ADAA	
CNCc1ccc(OC)cc1OC	3300891	ULVUWTHGZHDWMW-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
COc1ccc(C[C@H]2CCCN2)cc1	3732241	QAMFOPPPDHATJR-LLVKDONJSA-N	191.274	1.990	0	50	ADAA	in-vitro
O=C1CCCN1CC[C@H]1CCCCN1	4298625	QASZUWYYFJDMOS-SNVBAGLBSA-N	196.294	1.141	0	50	ADAA	in-vitro
O=C1CC[C@@H](O)c2ccccc21	6117438	BGPJTIXJFAGUIF-SECBINFHSA-N	162.188	1.697	0	50	ADAA	biogenic,in-vitro
CC(C)(C)C(=O)Nc1ccc(O)cn1	8700487	MRTOHUHOZODBIP-UHFFFAOYSA-N	194.234	1.772	0	50	ADAA	in-vitro
CNCCCn1nc(C)cc1C	13533871	YXVLUSBODIHODU-UHFFFAOYSA-N	167.256	1.109	0	50	ADAA	in-vitro
O=C(O)c1c(Cl)cnc2[nH]ccc12	14401180	MLXTUHYRDAIKGO-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCCN(C2CCCC2)C1	16941849	QRNHILMKFWCBSX-VIFPVBQESA-N	197.278	1.726	0	50	ADAA	in-vitro
Cn1c(=O)cc(O)c2ccccc21	18190627	RTNPPPQVXREFKX-UHFFFAOYSA-N	175.187	1.244	0	50	ADAA	biogenic,in-vitro
C[C@H](N)c1ccc(C(=O)O)cc1	19722172	NDMBVGSUFFPAFE-LURJTMIESA-N	165.192	1.405	0	50	ADAA	in-vitro
CCC(CC)CN1CCNCC1	22752494	BLMJWLVGFVHJKW-UHFFFAOYSA-N	170.300	1.328	0	50	ADAA	in-vitro
COC(=O)c1c(C)cc(N)cc1C	39282888	XSDROOHFZHGXIX-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
Clc1cnsn1	39369560	SIERESLMVMKVCT-UHFFFAOYSA-N	120.564	1.192	0	50	ADAA	in-vitro
CC(C)[C@@H]1CCNC1	39393773	QFHZPMOJWIBZCS-SSDOTTSWSA-N	113.204	1.252	0	50	ADAA	in-vitro
Cc1n[nH]c(CCN2CCCCC2)n1	65385577	YXOVOUYATIAWKD-UHFFFAOYSA-N	194.282	1.142	0	50	ADAA	
COC(=O)c1ncc(OC)cc1F	91692457	KFHHZVJVEHZJFK-UHFFFAOYSA-N	185.154	1.016	0	50	ADAA	in-vitro
FC1(F)C[C@@]12CCCNC2	95774515	QSPBRUMTUBKORH-ZCFIWIBFSA-N	147.168	1.395	0	50	ADAA	in-vitro
C[C@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100092323	JVWKHPHTJHFQAN-RSUGOBJVSA-N	195.306	1.665	0	50	ADAA	
O=C1C=C/C(=C\Br)O1	100180534	LKFZLSZOWSMZDX-ONEGZZNKSA-N	174.981	1.336	0	50	ADAA	
OCc1ccc2c(c1)NCCC2	114078038	CTRBFJUGIGJMCH-UHFFFAOYSA-N	163.220	1.537	0	50	ADAA	
O=C(O)c1cccc2cnncc12	116617849	MRCVKQSGAPVWAB-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
Cc1ccc(C(=N)N)c(F)c1	148019420	TXWSYLYMSXTMSG-UHFFFAOYSA-N	152.172	1.418	0	50	ADAA	
C[Si](C)(C)CCCO	169743100	YNUUCDHAZGAVEZ-UHFFFAOYSA-N	132.279	1.707	0	50	ADAA	in-vitro
COC(=O)c1cc(OC)c(N)cc1C	214792001	HACFSCLSBOOFTM-UHFFFAOYSA-N	195.218	1.372	0	50	ADAA	
CC(C)(C)C[C@@H](CC(=O)O)C(=O)O	225507650	XRSDVKXFCVCMKF-ZCFIWIBFSA-N	188.223	1.598	0	50	ADAA	in-vitro
CC[C@@H](N)C1(O)CCC(C)CC1	958528351	QDXQSUKENNHKHS-HWOCKDDLSA-N	171.284	1.665	0	50	ADAA	
Cc1cc(C)n2nc(C(=O)O)cc2n1	98389	NJJMZMNKPOVXQM-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	in-vitro
CN(C)c1ccc(CCO)cc1	388588	CDTPAAZQBPSVGS-UHFFFAOYSA-N	165.236	1.287	0	50	ADAA	
Clc1cccnc1	404335	PWRBCZZQRRPXAB-UHFFFAOYSA-N	113.547	1.735	0	50	ADAA	in-vitro
Cn1cncc1Br	1437392	HATLLUIOEIXWGD-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
CC(=O)C(C)(C)C	1587715	PJGSXYOJTGTZAV-UHFFFAOYSA-N	100.161	1.622	0	50	ADAA	in-vitro
CN(C)c1ccc(NC=O)cc1	1604926	VMRZUAJHJKVYSX-UHFFFAOYSA-N	164.208	1.321	0	50	ADAA	
CC(=O)C1(O)CCCCC1	1663843	JKAKPUWJSRMKFH-UHFFFAOYSA-N	142.198	1.271	0	50	ADAA	
Cc1ccc(C)c(CC(=O)O)c1	2146640	RUSCTNYOPQOXDJ-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	in-vitro
CCOc1ccccc1CNCCO	4670730	KDODABKZBXHAOR-UHFFFAOYSA-N	195.262	1.167	0	50	ADAA	in-vitro
COC(=O)c1ccnc(C)c1	16698181	HHUNWJWOJPWLNK-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
CN(C)CCNCc1ccsc1	19256342	AQFCIMZHLZBDBG-UHFFFAOYSA-N	184.308	1.399	0	50	ADAA	
O=C(O)c1nc2ccccc2o1	21953500	VKPJOERCBNIOLN-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
Nc1cncc(C(F)(F)F)c1	26459981	NJFRBMFEAGFNDC-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
O=C(O)c1nccnc1C(F)(F)F	73632048	ZHOIMHWVXJSOBX-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	in-vitro
Cc1nc2c(s1)CC[C@@H]2C(=O)O	82394126	LXTQNZVLBRIKML-YFKPBYRVSA-N	183.232	1.566	0	50	ADAA	in-vitro
O[C@H]([C@H]1CCCOC1)C(F)(F)F	82581925	SHAJQTRIUSHNPO-NTSWFWBYSA-N	184.157	1.336	0	50	ADAA	in-vitro
CO[C@@](C)(CN)CCC(C)C	85099847	VVANEUPBXNPQIA-SECBINFHSA-N	159.273	1.786	0	50	ADAA	
CCOc1cc(C(=O)OC)ccn1	97756745	HJVWNVGVMJURCP-UHFFFAOYSA-N	181.191	1.267	0	50	ADAA	
CC(C)(Br)CO	116539306	PUPDAQGFJMQNBK-UHFFFAOYSA-N	153.019	1.152	0	50	ADAA	in-vitro
CC(C)(C)c1nsc(CO)n1	144192290	DQYYEPIYPUVVGD-UHFFFAOYSA-N	172.253	1.328	0	50	ADAA	
Nc1cccc([C@H]2CCC(=O)N2)c1	145963829	LAULYXTUHMXWOU-SECBINFHSA-N	176.219	1.220	0	50	ADAA	
CCOC(=O)C1=C[C@H]2CC[C@H]1O2	196266773	DYHIMFGJFXJZEF-HTRCEHHLSA-N	168.192	1.037	0	50	ADAA	
C[C@H]1C(=O)C[C@H]2CC[C@H]1N2C	198569873	YQGGMUJPXGWROQ-BWZBUEFSSA-N	153.225	1.058	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	238850700	CRGOACNDJXEJHP-MQIGXGKASA-N	151.253	1.770	0	50	ADAA	
NC[C@@H]1C[C@H]2CCC[C@H]12	251020624	FCDPFIQXLPMEKC-CSMHCCOUSA-N	125.215	1.381	0	50	ADAA	
CC(C)(C)OC(=O)C12CC(N)(C1)C2	253182583	IYZGTBCLPDXZGM-UHFFFAOYSA-N	183.251	1.210	0	50	ADAA	
NC[C@H]1CC[C@@H](C(F)(F)F)O1	306467509	QVWFQWWGRNCLDX-UHNVWZDZSA-N	169.146	1.055	0	50	ADAA	
C=CC(=O)N[C@@H](C)c1nnc(C)s1	307593957	JQRPFOQCGQAXJV-YFKPBYRVSA-N	197.263	1.210	0	50	ADAA	
C=CC(=O)N(CCO)[C@@H]1CCC[C@@H]1C	1875378998	KASUCAARTTVZIT-VHSXEESVSA-N	197.278	1.182	0	50	ADAA	
Cc1cc(O)cc(N2CCCC2=O)c1	1875391478	VSSNDCAWSWPMKX-UHFFFAOYSA-N	191.230	1.827	0	50	ADAA	
CCCc1cc(C(=O)O)n(C)n1	39727	KOABFSONXOOIIH-UHFFFAOYSA-N	168.196	1.071	0	50	ADAA	biogenic,in-vitro
CC(=O)c1c(C(=O)O)[nH]c(C)c1C	50099	PPSGKMWFWAXDHT-UHFFFAOYSA-N	181.191	1.532	0	50	ADAA	
Cc1ccc2c(O)cc(=O)oc2c1	58062	MHZZDYJKWIQMFN-UHFFFAOYSA-N	176.171	1.807	0	50	ADAA	biogenic,in-vitro
Cc1ccc(NC(N)=S)c(C)c1	156315	KAGLPYRXTCQWHU-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
Cc1nn(C)c2sc(CO)cc12	158974	RRJNXBJUHRCXDW-UHFFFAOYSA-N	182.248	1.436	0	50	ADAA	
Cc1cc(N2CCCCC2)nc(N)n1	194216	ZWVDHBALCSTSJN-UHFFFAOYSA-N	192.266	1.358	0	50	ADAA	
c1cncc(CNC[C@@H]2CCCO2)c1	333226	BLWNGJAZCOFDTM-NSHDSACASA-N	192.262	1.350	0	50	ADAA	in-vitro
Cc1ccc(CO)cc1N	389577	BCQKYGYTOHXGLL-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(F)c1	389744	AQLLDCFUQXGLHM-UHFFFAOYSA-N	153.156	1.784	0	50	ADAA	
C[n+]1ccc2ccccc2c1	967298	ZONQVNWUCWMRBX-UHFFFAOYSA-N	144.197	1.664	0	50	ADAA	
CN(C)[C@H](C(=O)O)c1ccccc1	2033255	MLOBRLOZPSSKKO-VIFPVBQESA-N	179.219	1.374	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@@H]2C=C[C@H]1C2	2159770	FYGUSUBEMUKACF-VQVTYTSYSA-N	138.166	1.283	0	50	ADAA	
FC(F)COC(F)(F)F	2576918	SFNHUVOCGCQZEG-UHFFFAOYSA-N	150.046	1.788	0	50	ADAA	in-vitro
Cn1ccnc1Br	2577853	BANOTGHIHYMTDL-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
CC(C)=C/C=C(\C)C(N)=O	3075351	UALZMMWPLKKGDS-FNORWQNLSA-N	139.198	1.384	0	50	ADAA	
Nc1nc2c(s1)C(=O)CCC2	3896145	JAZOMJIYYHHUBH-UHFFFAOYSA-N	168.221	1.244	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](C(F)(F)F)C(=O)O1	4266592	QYTOOVCITOVYEL-DMTCNVIQSA-N	168.114	1.500	0	50	ADAA	
C[C@@H]1CC[C@H](N2CCOCC2)C1	4996382	VMTJNPYTOIGCFE-ZJUUUORDSA-N	169.268	1.507	0	50	ADAA	
Cc1ccc(CNCCO)s1	8551025	CPRWEWWOBOJKMQ-UHFFFAOYSA-N	171.265	1.138	0	50	ADAA	in-vitro
CC(C)Cn1cc(C=O)cn1	12395547	HOPKSBAEUKMTHH-UHFFFAOYSA-N	152.197	1.352	0	50	ADAA	in-vitro
Cc1cnccc1N1CCCNCC1	12955409	GGINBDYFBDUALM-UHFFFAOYSA-N	191.278	1.190	0	50	ADAA	in-vitro
O=c1ccc2c([nH]1)CCCC2	17379464	SGKURJURKCHGJG-UHFFFAOYSA-N	149.193	1.254	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1CNCC(C)C	19089153	PQFSUJBYPWDJLZ-UHFFFAOYSA-N	195.310	1.783	0	50	ADAA	in-vitro
Cc1noc(-c2ccc(N)cc2)n1	19093182	SLXBJYRWWOPAOU-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
NC(=S)c1c(F)cccc1F	19392136	CDNBRWKDBSHYFJ-UHFFFAOYSA-N	173.187	1.599	0	50	ADAA	in-vitro
COc1cc(N)cc2c1OCO2	36559134	PZADKBSFHWDDNH-UHFFFAOYSA-N	167.164	1.006	0	50	ADAA	
O=C(O)[C@@H]1CCCSC1	39065818	DCMOTEAFHXHTAL-RXMQYKEDSA-N	146.211	1.214	0	50	ADAA	in-vitro
C1CN[C@H]2CC[C@H]3NCCC[C@@H]3[C@@H]2C1	44831019	SAJIWHKJMCWNFA-BKUVIOGVSA-N	194.322	1.517	0	50	ADAA	
C[C@H]1C[C@H](C)C(=O)N[C@H](C)C1	45069098	OBQXZLRIIFQCFX-BIIVOSGPSA-N	155.241	1.557	0	50	ADAA	
O=C(O)/C=C\C1CC1	71773714	OTZXZTJDUFZCNC-ARJAWSKDSA-N	112.128	1.037	0	50	ADAA	
C=CC=C	71775431	KAKZBPTYRLMSJV-UHFFFAOYSA-N	54.092	1.358	0	50	ADAA	biogenic,in-man
C[C@@]1(F)CCCNC1	84309036	ZNUPLHUOEAEDIJ-ZCFIWIBFSA-N	117.167	1.098	0	50	ADAA	in-vitro
Nc1c(Cl)cnc(Cl)c1N	91301648	KHFRUPQTKINLOG-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)CCC[C@H](C(=O)O)C1	114319925	VGMTUHUUJVRBPS-RCOVLWMOSA-N	186.207	1.352	0	50	ADAA	
C=CC(=O)NC[C@H]1CCSC1	228559494	XUBQPXCVYLCALP-SSDOTTSWSA-N	171.265	1.042	0	50	ADAA	
CC(C)CN[C@H]1CC[C@@H](N)CC1	238140981	JBRDTBZFJQRXGL-MGCOHNPYSA-N	170.300	1.502	0	50	ADAA	
OCc1noc2cc(F)ccc12	238669048	OJAGFQKJZJQNAC-UHFFFAOYSA-N	167.139	1.459	0	50	ADAA	
O=Cc1ccc(O)nc1C(F)(F)F	238714394	LOHSKNWRXFQNLC-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
Cc1ccccc1N1C[C@H]2C[C@H]1CN2	250983750	JHXQWMSANKXJCW-MNOVXSKESA-N	188.274	1.546	0	50	ADAA	
CCN(CC)[C@@H]1CCNC1(C)C	306761453	ZOBXCVURYFDGCP-SECBINFHSA-N	170.300	1.469	0	50	ADAA	
CC(C)(O)[C@@H](N)CCC(F)(F)F	958528557	QNVHTMLNFPEPRM-YFKPBYRVSA-N	185.189	1.427	0	50	ADAA	
CO[C@@H](CN)C1CC(F)(F)C1	1536220037	ARERVKRLLCVYQP-LURJTMIESA-N	165.183	1.005	0	50	ADAA	
O=C(O)c1ccc([C@H]2CCCO2)nn1	1857787090	FEHIOANYDZCEGA-MRVPVSSYSA-N	194.190	1.026	0	50	ADAA	
C=CC(=O)NCCCc1conc1C	1875376383	VEKOMTYXKJLYKA-UHFFFAOYSA-N	194.234	1.218	0	50	ADAA	
CC(=O)Nc1ccc(C(=O)O)cc1	226	QCXJEYYXVJIFCE-UHFFFAOYSA-N	179.175	1.343	0	50	ADAA	biogenic,world
CC(=O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	119273	SIZDUQQDBXJXLQ-JGVFFNPUSA-N	184.235	1.712	0	50	ADAA	biogenic,in-vitro
Cc1ccc(NC(=O)CCO)cc1	396830	XJWWJAUSBCIWPU-UHFFFAOYSA-N	179.219	1.316	0	50	ADAA	
C[C@H]1CCC[C@H]1C(=O)O	1602497	YDUMDNFZGQAOJB-NTSWFWBYSA-N	128.171	1.507	0	50	ADAA	in-vitro
CCOC(=O)CCSC	1648986	YSNWHRKJEKWJNY-UHFFFAOYSA-N	148.227	1.303	0	50	ADAA	endogenous,in-man
CCCCOc1ccc(N)cn1	1690109	DAFKCYYRSZSMAJ-UHFFFAOYSA-N	166.224	1.843	0	50	ADAA	in-vitro
CCCCCCS(=O)(=O)O	1840995	FYAQQULBLMNGAH-UHFFFAOYSA-N	166.242	1.455	0	50	ADAA	in-vitro
CC/C=C/CCOC(=O)[C@@H](C)O	1850250	NNLLMULULOBXBY-WTSVBCDHSA-N	172.224	1.267	0	50	ADAA	
Cc1nc(F)ccc1N	2383956	XXWLHILHNANUFH-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Cc1nccnc1OC(C)C	2527928	FRCMVXLVVCXOHO-UHFFFAOYSA-N	152.197	1.572	0	50	ADAA	in-vitro
CC[C@@H](C)CCOC(C)=O	2567273	NFYJZIICTJCGOR-SSDOTTSWSA-N	144.214	1.986	0	50	ADAA	in-vitro
C[C@H](COc1ccccc1)NCCO	3073125	RANHEEPQMBBPKB-SNVBAGLBSA-N	195.262	1.036	0	50	ADAA	
O=C(O)[C@H]1Cc2ccccc2O1	4218431	WEVFUSSJCGAVOH-MRVPVSSYSA-N	164.160	1.075	0	50	ADAA	in-vitro
CC(C)C1OCC=CCO1	4411095	DMGDSBIHRJJUGP-UHFFFAOYSA-N	142.198	1.572	0	50	ADAA	
COc1cc(C(=O)O)cc2c1OCO2	14489944	AOHAPDDBNAPPIN-UHFFFAOYSA-N	196.158	1.122	0	50	ADAA	endogenous,in-man
O=Cc1c[nH]c2ccncc12	14985675	DYWWWDIUNPDQLM-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	
CC(=O)c1ccccc1N(C)C	19871165	WUWUMGUYJOCPGG-UHFFFAOYSA-N	163.220	1.955	0	50	ADAA	in-vitro
Cc1cccc(CC2CNC2)c1	22160594	FUNFNYONSKLICV-UHFFFAOYSA-N	161.248	1.757	0	50	ADAA	
Oc1cccc2c1CCCN2	24624671	AACROBBFQRNFHE-UHFFFAOYSA-N	149.193	1.750	0	50	ADAA	in-vitro
C[C@H](CN1CCCCCC1)C(=O)O	35759307	RHOKWVGHGGCTRW-SECBINFHSA-N	185.267	1.583	0	50	ADAA	
O=C(O)C[C@H]1CCc2occc2C1=O	36466877	PLMBFVOFAXJSSW-ZCFIWIBFSA-N	194.186	1.499	0	50	ADAA	
C[C@H](O)c1ccc2c(c1)CNCCO2	74941303	INWAXVIEHILFAD-QMMMGPOBSA-N	193.246	1.222	0	50	ADAA	
O=C(O)c1ccc(C(F)(F)F)nn1	75896233	NJVZTXHNKXUAMB-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	in-vitro
Cc1ccc(Br)nc1N	95642678	ANDWKDRELVPNDM-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=c1[nH]c2cc(Cl)c(O)cc2o1	95932071	AGLXDWOTVQZHIQ-UHFFFAOYSA-N	185.566	1.480	0	50	ADAA	world
CCNCC12CCCN1CCC2	140422243	XFYAXBRICQABMC-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	
COCC1(c2ccccc2)CNC1	160805594	SDXUZFPNDMAUIJ-UHFFFAOYSA-N	177.247	1.174	0	50	ADAA	
C[C@@H](CO)COC(=O)C(C)(C)C	219793952	QVACGRAEIGECNX-ZETCQYMHSA-N	174.240	1.204	0	50	ADAA	
C[C@@H]1CC[C@@H](C)N1[C@H]1CCCNC1	238855160	QQRILNLFDBBTQQ-MXWKQRLJSA-N	182.311	1.611	0	50	ADAA	
COC(=O)[C@@H](CC(C)C)n1ccnc1	259911427	ZBAXVWGOMYPZGG-SECBINFHSA-N	196.250	1.643	0	50	ADAA	
O=C(O)c1cc(C(F)F)no1	307523018	YPRXRMMWUDMDGD-UHFFFAOYSA-N	163.079	1.310	0	50	ADAA	
CCn1cc2c(=O)cccc-2o1	334138456	FMVSUSOJOIODPX-UHFFFAOYSA-N	163.176	1.566	0	50	ADAA	
CCOC(=O)[C@](C)(O)CC(C)(C)C	384828176	XLFNQODDGACDRA-SNVBAGLBSA-N	188.267	1.737	0	50	ADAA	
N[C@@H]1c2ccccc2OC[C@@H]1F	675050232	MGFGFSCWOZJNGM-IONNQARKSA-N	167.183	1.417	0	50	ADAA	
CCC12COC(C(=O)O)(C1)C2	1857782920	CRWXJRBNFWGKFD-UHFFFAOYSA-N	156.181	1.030	0	50	ADAA	
C=CC(=O)N[C@]1(COC)CC=CCC1	1875369190	YSJQXTDOKINOJY-LLVKDONJSA-N	195.262	1.414	0	50	ADAA	
Cc1ccc(C)c(NC(N)=S)c1	335691	VSUIANYSDDKYJI-UHFFFAOYSA-N	180.276	1.959	0	50	ADAA	in-vitro
CC1=CO[C@@](C)(CO)CC1	393883	HNVJQYHJDJMALK-MRVPVSSYSA-N	142.198	1.452	0	50	ADAA	
CNC1CCCCC1	1486612	XTUVJUMINZSXGF-UHFFFAOYSA-N	113.204	1.539	0	50	ADAA	in-vitro
O=C(O)c1cc(Br)no1	1567450	YNIMFLBFJCGBQK-UHFFFAOYSA-N	191.968	1.135	0	50	ADAA	in-vitro
COc1cc(F)ccn1	1584800	RGWFJFBUHTUVMV-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	in-vitro
O=C1CCNc2ccccc2N1	3865934	XTDMZEZDXXJVMK-UHFFFAOYSA-N	162.192	1.441	0	50	ADAA	in-vitro
Cc1c(Cl)cncc1C(=O)O	3881107	DNYPAJVKUAHQHN-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
Oc1ccc(O)c(S)c1	5133255	ZFQJFYYGUOXGRF-UHFFFAOYSA-N	142.179	1.387	0	50	ADAA	in-vitro
Nc1cc(-c2ccccc2)on1	5490910	YZEWHEPWBIADPY-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
Cc1cccc(NC(N)=S)n1	5579673	LEWSYNYKTYXRHP-UHFFFAOYSA-N	167.237	1.046	0	50	ADAA	in-vitro
COc1ccc(C(=N)S)cc1	5733189	WKWVTPKUHJOVTI-UHFFFAOYSA-N	167.233	1.950	0	50	ADAA	in-vitro
CCNCc1cccc(OC)c1	8227299	UJJCCNDLJXEMPR-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	
CC[C@H](C)CCN	19090239	JLAUIBFZZUVOBB-LURJTMIESA-N	101.193	1.381	0	50	ADAA	in-vitro
CC(C)(C)C(=O)Nc1cccc(N)n1	19736830	ZEQSQAMGUMPKIB-UHFFFAOYSA-N	193.250	1.648	0	50	ADAA	
CCOC(=O)c1ccc(F)nc1	34266140	SWIMQDNPJDCTLE-UHFFFAOYSA-N	169.155	1.397	0	50	ADAA	in-vitro
CC[C@@H](O)c1ccc(C(=O)O)c(O)c1	43190860	AEGYDZFWRWAZBS-MRVPVSSYSA-N	196.202	1.534	0	50	ADAA	
CC1(C)OC(=O)[C@H]2C[C@]21C	45069955	AQSFHZUKVHTJIF-SVGQVSJJSA-N	140.182	1.348	0	50	ADAA	
COC(=O)c1nccc(Cl)c1C	71973608	VAWDFIIBJHTUAH-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	
O=C1CCc2ccc(CO)cc21	90727983	DFJWZRFJYGQPEA-UHFFFAOYSA-N	162.188	1.308	0	50	ADAA	
NCc1ccnn1[C@@H]1CCCCO1	97756613	JRAVVMHGQVQNIQ-VIFPVBQESA-N	181.239	1.041	0	50	ADAA	
O=C(O)[C@]1(F)CCCCC1(F)F	110916181	JYFQSOQHJWRRMS-ZCFIWIBFSA-N	182.141	1.989	0	50	ADAA	in-vitro
Cc1ncc(COCC(=O)O)s1	125903558	RLRFYNVRKYCMBO-UHFFFAOYSA-N	187.220	1.053	0	50	ADAA	
Cc1cc(F)c(N)cc1C(=O)O	139150427	SFNAZQPORDGVBS-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	
CCCc1c[nH]c2c(=O)[nH]ccc12	205014589	FBRMNXPXKCONIR-UHFFFAOYSA-N	176.219	1.809	0	50	ADAA	
CNc1ccncc1F	232112212	KBWHPQBFBDEIEN-UHFFFAOYSA-N	126.134	1.262	0	50	ADAA	
COC(=O)c1cc2ccccc2[nH]1	36638	NQPIEWBAWBFGOB-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	in-vitro
CNC(=O)c1ccccc1	336927	NCCHARWOCKOHIH-UHFFFAOYSA-N	135.166	1.046	0	50	ADAA	biogenic
CCC(=O)c1ccco1	410301	HCPORNAVHSWTOJ-UHFFFAOYSA-N	124.139	1.872	0	50	ADAA	endogenous,in-man
CN[C@H](C)CCc1ccco1	586712	WWFXMPUDFGFLSQ-MRVPVSSYSA-N	153.225	1.820	0	50	ADAA	in-vitro
C=C/C=C/OC	1648514	KOCUMXQOUWPSLK-SNAWJCMRSA-N	84.118	1.333	0	50	ADAA	
CSC(=O)SC	1757801	IUXMJLLWUTWQFX-UHFFFAOYSA-N	122.214	1.832	0	50	ADAA	
Cc1cc(C)cc(OC[C@H](O)CO)c1	2045747	BUPIGXJCEVUNSJ-SNVBAGLBSA-N	196.246	1.035	0	50	ADAA	in-vitro
O=C(CCCO)c1cccnc1	2047388	KTXUGZHJVRHQGP-UHFFFAOYSA-N	165.192	1.037	0	50	ADAA	in-vitro
Cc1cc(Cl)ncn1	2581590	MVAXKFAQKTWRAH-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
CC[C@@H]1[C@@H](C)CN[C@@H]1C	4582433	GTDYINNWQOHUAH-XLPZGREQSA-N	127.231	1.640	0	50	ADAA	
NC1(Cc2ccccc2)CC1	6096117	GEQRCQKFLCJFEC-UHFFFAOYSA-N	147.221	1.720	0	50	ADAA	in-vitro
CCCNC(=O)Nc1ccccn1	11667550	PIRFUMYUUUXHOL-UHFFFAOYSA-N	179.223	1.613	0	50	ADAA	
NCc1cccc2cccnc12	12397638	OPCQDOJDTZBLEJ-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
OCc1cccc(Br)n1	12496091	XDDGKNRSCDEWBR-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
COc1ncc(C)nc1C	14448311	BXKLSVWRSUPMBO-UHFFFAOYSA-N	138.170	1.102	0	50	ADAA	endogenous,in-man
Cc1ccccc1N1CCN[C@H](C)C1	16944658	IQBYSMGFEBYDNW-LLVKDONJSA-N	190.290	1.793	0	50	ADAA	in-vitro
CN(C)c1ccnc(Cl)c1	21990778	HQNSWBRZIOYGAW-UHFFFAOYSA-N	156.616	1.801	0	50	ADAA	in-vitro
O=c1[nH]ncc2c1oc1ccccc12	32099174	JPYPDSHHTRFKAI-UHFFFAOYSA-N	186.170	1.669	0	50	ADAA	
COC(=O)c1c(C)cc(O)cc1C	34161179	QCXIFBNFVHBKCI-UHFFFAOYSA-N	180.203	1.796	0	50	ADAA	
COc1cc2c(cc1CO)OCCC2	38416520	BIMLGLQHNQIRFL-UHFFFAOYSA-N	194.230	1.513	0	50	ADAA	
CCOc1cccnc1C(=O)O	42295541	QTVCNUYGSSNMDT-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	in-vitro
c1ccc2c(c1)CC1(C2)OCCO1	71773964	AVAUMROQKAQZMD-UHFFFAOYSA-N	176.215	1.528	0	50	ADAA	
CC(C)(C)c1ncc2c(n1)CCNC2	95910876	TXNXUFABOGCLLO-UHFFFAOYSA-N	191.278	1.420	0	50	ADAA	in-vitro
CC1(C)C(=O)N[C@H]1c1ccco1	196627122	DVSFTYIXEWUMDE-ZETCQYMHSA-N	165.192	1.477	0	50	ADAA	
COc1cccc2c(N)cncc12	219449910	IOEVVRDGLKFFTA-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
c1cc2c(cn1)COC21CCNCC1	219887133	PSPZNNARAQMDDW-UHFFFAOYSA-N	190.246	1.191	0	50	ADAA	
C1CN(N[C@@H]2C[C@H]3CC[C@H]2C3)CCO1	251535466	XWAXGFDAMABXOH-GARJFASQSA-N	196.294	1.012	0	50	ADAA	
O=C(O)CCNC[C@@]12CCCC[C@@H]1C2	693610235	PITIQGFNPSVZHE-KOLCDFICSA-N	197.278	1.631	0	50	ADAA	
CC(C)(C)CNC1=NC[C@H]2CCCN12	1776004023	KSXFLJXMCFOZMO-SECBINFHSA-N	195.310	1.456	0	50	ADAA	
NC1C[C@H]2COC[C@@H](C1)C2(F)F	1857783417	MZQBTJMNICPOJH-MEKDEQNOSA-N	177.194	1.005	0	50	ADAA	
Cc1ccc2[nH]cc(CCN)c2c1	66085	PYOUAIQXJALPKW-UHFFFAOYSA-N	174.247	1.978	0	50	ADAA	biogenic,in-vitro
C=CC(=O)Nc1ccccc1	337839	BPCNEKWROYSOLT-UHFFFAOYSA-N	147.177	1.811	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](CC)C(C)=O	1684708	OKANYBNORCUPKZ-ZETCQYMHSA-N	158.197	1.165	0	50	ADAA	in-vitro
CCOCCC(C)=O	2522795	YFBGSHHKHHCVDI-UHFFFAOYSA-N	116.160	1.002	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccc(C=O)cc1	2530989	KVXMLLMZXPRPNG-VOTSOKGWSA-N	190.198	1.685	0	50	ADAA	in-vitro
N=C(N)SCc1ccc(F)cc1	4013946	JRHCKECGYOWIIM-UHFFFAOYSA-N	184.239	1.952	0	50	ADAA	in-vivo
O[C@@H]1C=CCCC1	4744355	PQANGXXSEABURG-ZCFIWIBFSA-N	98.145	1.087	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)OCCO2	4862922	GYUXWAIDEGEMEE-UHFFFAOYSA-N	194.186	1.244	0	50	ADAA	in-vitro
C[C@H](Oc1ccc(F)cc1)C(N)=O	12138009	BJYWRJHZUGUFME-LURJTMIESA-N	183.182	1.078	0	50	ADAA	
NCCOCC1CCCCC1	14628599	AYJJPHRJIYGNAJ-UHFFFAOYSA-N	157.257	1.542	0	50	ADAA	in-vitro
C[C@H]1NC(C)(C)[C@@H](C)NC1(C)C	22239182	YQEWJOZJNGZCIT-HTQZYQBOSA-N	170.300	1.513	0	50	ADAA	
C/C=C/C=C\COC(C)=O	31484904	PXVKYPFROMBALG-ICWBMWKASA-N	140.182	1.682	0	50	ADAA	
Cc1ccc(/C=C\C(N)=O)cc1	33329318	JSFIMWWDJRWMHJ-SREVYHEPSA-N	161.204	1.494	0	50	ADAA	
CC[C@@H](Oc1ccccc1C)C(N)=O	33359592	MKXBUPREVYJUDI-SECBINFHSA-N	193.246	1.638	0	50	ADAA	
CCOC(=O)C[C@@H](C)C(C)=O	34386747	HYMVBRIEVYRZIE-ZCFIWIBFSA-N	158.197	1.165	0	50	ADAA	
Cc1nc(Br)ccc1O	38350582	NZEZVKXETZALTH-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(n1)NCCC2	66354408	QNZSCAGHBLVEKF-UHFFFAOYSA-N	178.191	1.138	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC[C@H](N)CC1	100025967	WASRJUXSLHUONH-OCAPTIKFSA-N	171.240	1.067	0	50	ADAA	in-vitro
O=S1(=O)C[C@]23CC=CC[C@@]2(CC3)C1	101036057	OERMEGIRKQWYQX-NXEZZACHSA-N	198.287	1.531	0	50	ADAA	
CC(C)C[C@H]1COCC[C@@H]1O	232634509	NQUVYJCQYSHIJD-IUCAKERBSA-N	158.241	1.430	0	50	ADAA	
CNc1ccc(C)nc1C(=O)OC	238332785	KCRAUEZJFGPGOY-UHFFFAOYSA-N	180.207	1.218	0	50	ADAA	
COc1ccc(O)nc1C(F)(F)F	238383437	CVRHURFBBKUORY-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
COC(=O)C[C@@H]1CC[C@H](C)C1	306764929	VRWLMHRDOAHZKK-JGVFFNPUSA-N	156.225	1.986	0	50	ADAA	
C=CC(=O)N1CCC[C@@H]1CSC	400351113	SIODXNAXWUHXSB-MRVPVSSYSA-N	185.292	1.526	0	50	ADAA	
C1=CC[C@H]2CCC[C@@H](C1)N2	601012594	QULSQILRDJDPOI-DTORHVGOSA-N	137.226	1.847	0	50	ADAA	
CCCN1CCC(NC2CC2)CC1	153948	IOZJJKNYYROPTK-UHFFFAOYSA-N	182.311	1.613	0	50	ADAA	in-vitro
Cc1ccc(S(C)(=O)=O)c(C)c1N	154102	IAWUBBZDJUPVOE-UHFFFAOYSA-N	199.275	1.289	0	50	ADAA	in-vitro
OCc1nccn1Cc1ccccc1	158994	SGIKRGDBBXWNRI-UHFFFAOYSA-N	188.230	1.424	0	50	ADAA	
O=C(O)CNc1ccccc1	389534	NPKSPKHJBVJUKB-UHFFFAOYSA-N	151.165	1.183	0	50	ADAA	in-vitro
Cc1ccc(O)c2c1C(=O)CC2	398624	LQCJCAYSGRFFCU-UHFFFAOYSA-N	162.188	1.830	0	50	ADAA	
CCO[C@H](O)C(Cl)(Cl)Cl	1586660	DLHWKJDYXPNWAI-VKHMYHEASA-N	193.457	1.712	0	50	ADAA	
O=C(O)[C@H]1C=CC=C[C@H](C(=O)O)C=C1	2518860	YPHPWQIXXUNZTC-YUMQZZPRSA-N	194.186	1.070	0	50	ADAA	
Cc1ccnn1C(F)F	2536622	QIJAQLXWDVOMJM-UHFFFAOYSA-N	132.113	1.587	0	50	ADAA	in-vitro
O=C(O)CCCCCCCCO	2569273	AFZMICRBFKZNIH-UHFFFAOYSA-N	174.240	1.794	0	50	ADAA	biogenic,in-vitro
O=C(O)c1ccc2c(c1)CCC2	4202955	FOJQJDBJBNEHTO-UHFFFAOYSA-N	162.188	1.874	0	50	ADAA	
COc1ccc([C@@H](N)CCO)cc1	4262562	WHWMCHUIUINGOD-JTQLQIEISA-N	181.235	1.077	0	50	ADAA	in-vitro
CCCN(CCC)N=O	4352936	YLKFDHTUAUWZPQ-UHFFFAOYSA-N	130.191	1.790	0	50	ADAA	in-vitro
c1cncc(C[C@@H]2CCNC2)c1	6615379	KZXRUDMXYZAZKU-JTQLQIEISA-N	162.236	1.234	0	50	ADAA	in-vitro
O=C(O)c1nc2ccccn2c1F	6657983	RPGXDJQIUNYMAG-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	in-vitro
O=C(Cc1ccc(F)cc1)NC1CC1	12940370	REJXCGFSBLUXHD-UHFFFAOYSA-N	193.221	1.647	0	50	ADAA	
c1ccc(CO[C@H]2CCCNC2)cc1	14631575	VOVVHNIABAJHJZ-LBPRGKRZSA-N	191.274	1.955	0	50	ADAA	in-vitro
C[C@H](Cc1ccccc1)NN	19167667	VXTWEDPZMSVFEF-MRVPVSSYSA-N	150.225	1.081	0	50	ADAA	in-man
Cn1cc2c(CO)cccc2n1	36533295	GCNFPEFJWKQKAX-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
CN[C@@H](CN1CCCC1)C(C)(C)C	38202334	LJLVINSPTFHSKF-JTQLQIEISA-N	184.327	1.716	0	50	ADAA	in-vitro
CCOC(=O)CC1CCC(=O)CC1	39261792	XHNJFNLTFMAPQB-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H]2[C@H]1C(=O)OC2(C)C	39274428	LIISBTATGMRIML-PRJMDXOYSA-N	168.236	1.984	0	50	ADAA	
O=C1CCN(Cc2ccccn2)CC1	55168319	LQHWXULWFQQUDQ-UHFFFAOYSA-N	190.246	1.247	0	50	ADAA	in-vitro
CN[C@@H](C)C(=O)c1ccccc1F	71789382	DCMOUMKIDLRIBO-ZETCQYMHSA-N	181.210	1.616	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)cc(C=O)c1	95764427	JUCIYUKIAAFMJA-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	in-vitro
Cc1occc1C(=O)n1ccnc1	203534323	OOBPIWAAJBRELM-UHFFFAOYSA-N	176.175	1.473	0	50	ADAA	
C1=C[C@@H](CC2CC2)NC1	205362147	QPJGLMCDTLZJBB-QMMMGPOBSA-N	123.199	1.315	0	50	ADAA	
C[C@H](CN)N1CCCC[C@H]1C	238854783	PJDPNPWWAPAAII-RKDXNWHRSA-N	156.273	1.208	0	50	ADAA	
Nc1ccc(C(=O)O)c2ccncc12	253532816	BFNMFLWKYODNIA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
Nc1ccnc(Br)c1F	306708414	NVWMJIBOKZSFIU-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	
C1CCN([C@@H]2[C@H]3CC[C@H]2NC3)CC1	601012370	CBHXQIDLXJAWIF-HBNTYKKESA-N	180.295	1.223	0	50	ADAA	
C[Si](C)(C)CCn1ccnn1	1615055412	BGOQKOQXJQUXNM-UHFFFAOYSA-N	169.304	1.616	0	50	ADAA	
O=C(O)C12CCC(C(=O)O)(CC1)CC2	163466	KVOACUMJSXEJQT-UHFFFAOYSA-N	198.218	1.496	0	50	ADAA	in-vitro
C[C@@H](N)[C@@H]1COc2ccccc2O1	197693	AANTWDPFFAREMQ-XCBNKYQSSA-N	179.219	1.174	0	50	ADAA	
CC(=O)S[C@H](C)CC(=O)O	393820	BSPJWLYNHHCMDG-SCSAIBSYSA-N	162.210	1.129	0	50	ADAA	
C=COCC(C)C	1586530	OZCMOJQQLBXBKI-UHFFFAOYSA-N	100.161	1.803	0	50	ADAA	in-vitro
CNc1ccccc1O	1672894	JHKKTXXMAQLGJB-UHFFFAOYSA-N	123.155	1.434	0	50	ADAA	
COC(CC(F)(F)F)OC	2525294	VMGIQGADPKWJFA-UHFFFAOYSA-N	158.119	1.558	0	50	ADAA	
CCC[C@H]1CCCN1	4234748	ICALDHCMXFGLBN-ZETCQYMHSA-N	113.204	1.539	0	50	ADAA	in-vitro
COc1ccccc1C(=S)N(C)C	9188231	SSKGSACPGAMXTI-UHFFFAOYSA-N	195.287	1.932	0	50	ADAA	
C[C@@H](N)Cn1ncc2ccc(O)cc21	13679044	WBYHTZYHAFNBKW-SSDOTTSWSA-N	191.234	1.089	0	50	ADAA	in-vitro
O=C(O)c1ccncc1C(F)(F)F	16159934	FBOSFEOQEZQFOC-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
N[C@H](CO)c1ccccc1Cl	34384599	HALZSHRJUMADMG-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	in-vitro
NNc1cccc(F)c1F	39332306	KUZSKMQWYVHGFE-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
Cc1cccc([C@H](N)C2CC2)n1	42383756	OBQROMDPOMEPJD-SNVBAGLBSA-N	162.236	1.800	0	50	ADAA	
O=C(O)[C@@H]1CCC2CC[C@@H](C(=O)O)C21	45071431	MBBWTDIFIBFBDF-MIDKJMSJSA-N	198.218	1.208	0	50	ADAA	
CC(C)(C)[C@@H]1C[C@H](O)CC[C@@H]1O	71773316	NXDRNDWUEXQXFV-HLTSFMKQSA-N	172.268	1.554	0	50	ADAA	
C[C@H](N)[C@@H]1C[C@H]2CC[C@@H]1C2	71792719	LPUCHTNHUHOTRY-MAUMQABQSA-N	139.242	1.770	0	50	ADAA	
CC(C)(C)OC(=O)n1cc(CO)cn1	80317124	CIPRBVVWJSJWBE-UHFFFAOYSA-N	198.222	1.159	0	50	ADAA	in-vitro
COc1cccnc1CCC(=O)O	83273916	YTGHQTCQVYPJID-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
N[C@H]1C(=O)Nc2c(Cl)cccc21	100094632	PZPCFHKLPJLPDJ-ZCFIWIBFSA-N	182.610	1.292	0	50	ADAA	in-vitro
OCC[C@H]1C[C@H]2CC[C@H]1C2	100461599	KCJSRRQHLVFCEM-CIUDSAMLSA-N	140.226	1.805	0	50	ADAA	in-vitro
CNc1cnc(Cl)cc1N	147747452	NWADLCQEXCASKF-UHFFFAOYSA-N	157.604	1.359	0	50	ADAA	
C[C@@]12CCNC[C@H]1C2(Cl)Cl	225392431	YHVKEEDOKZTHIS-PHDIDXHHSA-N	180.078	1.790	0	50	ADAA	in-vitro
O=C(O)[C@@H]1[C@H]2C=C[C@@H]3C=C[C@@H]1[C@H]23	247435378	VNYOYYUXLNZJCR-HJYDLFPTSA-N	162.188	1.305	0	50	ADAA	
O[C@H]1C=C[C@@H]2C[C@@H]2[C@H]2C[C@@H]12	247750078	TVFFAGPEAJNUND-WUNNTHRKSA-N	136.194	1.189	0	50	ADAA	
CCO[C@@H]1CC(=O)CC[C@H]1C	725361800	NRDBLAJODATGAW-VXNVDRBHSA-N	156.225	1.781	0	50	ADAA	
N[C@H](C1CCCC1)C1(O)CCC1	958528131	JWPLKSOWVORKJM-SECBINFHSA-N	169.268	1.419	0	50	ADAA	
Cc1ncc(C(=O)O)n1C(F)F	1857783866	DAWZDJPDAFRPCB-UHFFFAOYSA-N	176.122	1.285	0	50	ADAA	
Cn1ccnc1[C@H](O)c1cccs1	64951	CBFYFUUPVYIGCM-MRVPVSSYSA-N	194.259	1.563	0	50	ADAA	in-vitro
O=C(O)[C@@H](O)c1cccc(Cl)c1	135779	SAMVPMGKGGLIPF-ZETCQYMHSA-N	186.594	1.458	0	50	ADAA	in-vitro
O=Cc1cccc2c1OCO2	158547	QZMQKPGVXNSITP-UHFFFAOYSA-N	150.133	1.228	0	50	ADAA	in-vitro
O=C(NC[C@H]1CCCO1)C1CCC1	358539	ZLLFTFCEBHPSCY-SECBINFHSA-N	183.251	1.082	0	50	ADAA	
CCOC(=O)[C@]1(C)CCCC1=O	1561951	UIZCVGDHOSROCR-SECBINFHSA-N	170.208	1.309	0	50	ADAA	in-vitro
C=CC(=O)OCCOc1ccccc1	1614755	RZVINYQDSSQUKO-UHFFFAOYSA-N	192.214	1.795	0	50	ADAA	in-vitro
Cc1cc(Cl)cc2c1NC(=O)C2=O	1624453	LDFQLYHDZZPAGN-UHFFFAOYSA-N	195.605	1.783	0	50	ADAA	in-vitro
CCn1c(N)cc(=O)n(CC)c1=S	1696284	AZYPFBHBVLBWIA-UHFFFAOYSA-N	199.279	1.001	0	50	ADAA	
COC(=O)[C@@H]1CCN1C(C)(C)C	1709787	ZNMJVYVCCXSTAT-ZETCQYMHSA-N	171.240	1.032	0	50	ADAA	in-vitro
CNCc1cccc(F)c1	2533929	ZXWCKKSSCIFVBT-UHFFFAOYSA-N	139.173	1.545	0	50	ADAA	in-vitro
CC(=O)CC(=O)c1ccco1	4262604	GPYKJDYMMUIUFG-UHFFFAOYSA-N	152.149	1.441	0	50	ADAA	endogenous,in-man
COC(=O)c1ccc(F)c(N)c1	8729992	ABELEDYNIKPYTP-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
N[C@H]1CC=CCC1	39377342	UUSODXRMARGLBX-LURJTMIESA-N	97.161	1.054	0	50	ADAA	in-vitro
O=C(c1cccnc1)[C@H]1CCCNC1	39570900	JTRISJKXTFMCDW-JTQLQIEISA-N	190.246	1.264	0	50	ADAA	in-vitro
C[C@H](CN(C)N)c1ccccc1	44125484	ZPEWGYIHJYQNTO-SECBINFHSA-N	164.252	1.596	0	50	ADAA	
COC[C@@H]1Cc2ccccc2N1	78676039	GIIBKRPIJJHYOU-VIFPVBQESA-N	163.220	1.670	0	50	ADAA	in-vitro
Clc1cccn2ncnc12	211918170	VPZDZRCHFRUJSR-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
C=CC(=O)N[C@@H]1C[C@@]1(C)C(C)C	307487422	CPAIBPJCQLQKII-SCZZXKLOSA-N	167.252	1.723	0	50	ADAA	
C=CC(=O)Nc1ccnn1C1CCC1	952960617	ACTPDXKZYJIICD-UHFFFAOYSA-N	191.234	1.733	0	50	ADAA	
C=CC(=O)N1CC[C@H]2CSC[C@H]2C1	1336681983	OQQMKXJQRIAINE-DTWKUNHWSA-N	197.303	1.384	0	50	ADAA	
COC(=O)[C@H](F)Cc1cccc(N)c1	1857783604	BMUMQCUULLGTSZ-SECBINFHSA-N	197.209	1.322	0	50	ADAA	
c1ccc(CNCc2ccco2)nc1	185755	BQAHELYRKADDGO-UHFFFAOYSA-N	188.230	1.964	0	50	ADAA	in-vitro
Cc1cc(C(N)=O)c(C)s1	758141	HHMQSHIONIRFLZ-UHFFFAOYSA-N	155.222	1.464	0	50	ADAA	
OCCn1c(Cl)nc2ccccc21	808296	XHXRGDWCSOGFTK-UHFFFAOYSA-N	196.637	1.682	0	50	ADAA	in-vitro
NCc1nccc2ccccc12	1304683	FEWQWMKPPJZYCQ-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
CC[C@H]1CCCN1	3732221	JFZLDRUSMYBXRI-LURJTMIESA-N	99.177	1.148	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)OCCO2	3884616	JWZQJTGQFHIRFQ-UHFFFAOYSA-N	180.159	1.156	0	50	ADAA	
Cc1ccc(F)c(C(=O)O)c1	4721575	UREMNBHWTNQTMS-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)nc1Cl	5046328	NLIPRLLFFMVAMU-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C[C@@H](N)c1ccccc1	6037146	RQEUFEKYXDPUSK-SSDOTTSWSA-N	121.183	1.706	0	50	ADAA	endogenous,in-man
O=C1CC(=O)N[C@@H](c2ccccc2)C1	6575749	IBYLHJWZATWPEB-SNVBAGLBSA-N	189.214	1.207	0	50	ADAA	in-vitro
Nc1cc(F)c2cc[nH]c2c1	14982818	RCBICGWTJATNNU-UHFFFAOYSA-N	150.156	1.889	0	50	ADAA	in-vitro
CCOC(=O)c1csc(NC)n1	15020356	FPJZLOPPFYUYAQ-UHFFFAOYSA-N	186.236	1.362	0	50	ADAA	in-vitro
C1=C[C@H]2C[C@@H]1[C@H]1CNC[C@@H]21	16978240	CJMPQJDYEONFGO-SPJNRGJMSA-N	135.210	1.028	0	50	ADAA	
COc1cnc(Br)cn1	20358073	YMDHKDFBWIRZAZ-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
CN[C@@H]1CCN(Cc2ccccc2)C1	22009716	UEAYAIWNQQWSBK-GFCCVEGCSA-N	190.290	1.480	0	50	ADAA	in-vitro
Nc1nc2ccc(CO)cc2s1	34162151	LPMULTSCZSOABY-UHFFFAOYSA-N	180.232	1.371	0	50	ADAA	in-vitro
O=C1CC(=O)C12CCCCC2	35923531	OEMGLLFSPJRDNX-UHFFFAOYSA-N	152.193	1.479	0	50	ADAA	in-vitro
c1cnc2ncoc2c1	36155470	QNNHQVPFZIFNFK-UHFFFAOYSA-N	120.111	1.223	0	50	ADAA	in-vitro
CCN1CCC([C@H](C)N)CC1	37208391	AAVFYQULCROZCP-QMMMGPOBSA-N	156.273	1.066	0	50	ADAA	
Cc1ncc[nH]c1=S	39223123	NNZDYXMPAZYQPC-UHFFFAOYSA-N	126.184	1.448	0	50	ADAA	
N[C@@H]1CC=CCC1	39377341	UUSODXRMARGLBX-ZCFIWIBFSA-N	97.161	1.054	0	50	ADAA	in-vitro
CCc1cccc2c1NC(=O)[C@@H]2N	42062845	MDJNXXSBKACNFQ-MRVPVSSYSA-N	176.219	1.201	0	50	ADAA	
CCOC(=O)c1ccc2c(c1)CCO2	43503495	RDFGKEYAPCVISE-UHFFFAOYSA-N	192.214	1.798	0	50	ADAA	in-vitro
COC(=O)c1c(F)cncc1F	47202365	KWIDGXWPVZEPDB-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	
Cc1nc(Br)no1	54956982	STAIGPZGPQPXIB-UHFFFAOYSA-N	162.974	1.141	0	50	ADAA	in-vitro
COC(=O)CN[C@H](C)c1ccccc1	58733127	DMDBHLORZIDHQB-SECBINFHSA-N	193.246	1.510	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)c(C=O)c1	75844334	VJWHOSFTDOXSAS-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
NC(=O)c1n[nH]c2ccc(Cl)cc12	95930430	LDYDVRNVSHVIBN-UHFFFAOYSA-N	195.609	1.315	0	50	ADAA	
COc1cc(N)cc(OC)c1Cl	116231087	SGDVJEPMJMYMEV-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	
CC(C)(C)OC(=O)n1cc(O)cn1	238105601	JONQFHXWXAHHHX-UHFFFAOYSA-N	184.195	1.372	0	50	ADAA	
COc1c(F)c(C)cc(O)c1F	238402005	ZBFURKNZZHMSIQ-UHFFFAOYSA-N	174.146	1.987	0	50	ADAA	
CC(C)(C)[C@H]1CC(C(=O)O)=NO1	258537643	ODQHJSMWVIMCBG-ZCFIWIBFSA-N	171.196	1.262	0	50	ADAA	
C=CC(=O)N[C@H]1CCS[C@@H]1C	307535158	QRUZEJOXILOADR-RQJHMYQMSA-N	171.265	1.183	0	50	ADAA	
CN1C=CC=CC1=CN=O	1857523951	JBKPUQTUERUYQE-UHFFFAOYSA-N	136.154	1.610	0	50	ADAA	
OCc1n[nH]c2c1CC(F)(F)CC2	1857783631	GYELPKJPGPDQKB-UHFFFAOYSA-N	188.177	1.026	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	158078	RMAZRAQKPTXZNL-GJMOJQLCSA-N	152.193	1.372	0	50	ADAA	
O=C(O)CCn1cnc2ccccc21	194295	XKGRXBQGCQJOHQ-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
COc1ccc(C2(C(=O)O)CC2)cc1	394733	WCPFQQHADRJANG-UHFFFAOYSA-N	192.214	1.811	0	50	ADAA	in-vitro
O=C(O)c1c[nH]cc1-c1ccncc1	1442819	DEZPLIJUGSJTCE-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	
COc1ccc([C@@H](C)O)cc1OC	1594206	RTWOAVKBRMACKZ-SSDOTTSWSA-N	182.219	1.757	0	50	ADAA	biogenic,in-vitro
CCCC[n+]1ccccc1	2528007	REACWASHYHDPSQ-UHFFFAOYSA-N	136.218	1.774	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)n1cc(C)cn1	2534339	CWAYDMJIOQEYTB-MRVPVSSYSA-N	182.223	1.316	0	50	ADAA	
COc1cc(CO)ccc1F	2563643	FZEDGSMVRLKUOQ-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
OC[C@H](O)c1cccc(Cl)c1	2569730	WLWZAZBRGPMXCW-QMMMGPOBSA-N	172.611	1.366	0	50	ADAA	
O=Cc1cccc2c1OCCO2	4277239	BJXUCBAQZJITKD-UHFFFAOYSA-N	164.160	1.270	0	50	ADAA	in-vitro
N[C@@H](CCO)c1ccc(Cl)cc1	12649322	JGNACDMQJLVKIU-VIFPVBQESA-N	185.654	1.722	0	50	ADAA	in-vitro
N[C@@H]1CSCc2ccccc21	30678336	KXDJNGZVNLZVDB-SECBINFHSA-N	165.261	1.933	0	50	ADAA	in-vitro
Cc1ccc(CNCCN)cc1	38595036	FAMIROKBNMLFLB-UHFFFAOYSA-N	164.252	1.043	0	50	ADAA	in-vitro
CC(=O)Nc1cnc(Cl)nc1C	39126142	KLBPXZVPNCUHGO-UHFFFAOYSA-N	185.614	1.397	0	50	ADAA	in-vitro
c1cnn(C2CC2)c1	41367059	YWLZMOUAZWHRFP-UHFFFAOYSA-N	108.144	1.218	0	50	ADAA	in-vitro
CCOC(=O)c1noc(C(C)C)n1	71873585	ATIDNCKZOSKXPN-UHFFFAOYSA-N	184.195	1.370	0	50	ADAA	in-vitro
Cc1cccc(C2(C(=O)O)COC2)c1	76635337	PUBYOBVGHIJMER-UHFFFAOYSA-N	192.214	1.348	0	50	ADAA	
OC1=COc2ncccc2N1	100088810	VSCGDMOVBPCMHJ-UHFFFAOYSA-N	150.137	1.243	0	50	ADAA	in-vitro
COC(=O)c1cc2cnccc2n1C	113246569	WOJOSAFWFCMUHK-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	
O=C1CCc2sc(Cl)nc2C1	114493449	KABPPULZQIJSOL-UHFFFAOYSA-N	187.651	1.854	0	50	ADAA	
COc1ccc2c(c1)CCC[C@H](N)C2	142356977	SYNPRKAQIYGCET-NSHDSACASA-N	191.274	1.901	0	50	ADAA	
C1C[C@@H]2[C@H]3[C@@H]4[C@@H]1[C@H]2[C@@H]1[C@H]4[C@H]31	253588724	PPMYXKZFSJQBQG-QYTUZUGGSA-N	132.206	1.764	0	50	ADAA	
FCCn1nnc2ccccc21	306417796	UELYTMWCLGBRPL-UHFFFAOYSA-N	165.171	1.401	0	50	ADAA	
NC[C@H]1CNC[C@H](C2CCCCC2)C1	757207551	BYUPCOKRAMNPHI-CMPLNLGQSA-N	196.338	1.751	0	50	ADAA	
O=Cc1ccc(C(=O)O)cc1	151786	GOUHYARYYWKXHS-UHFFFAOYSA-N	150.133	1.197	0	50	ADAA	biogenic,in-vitro
COc1ccc(C=O)cc1O	164617	JVTZFYYHCGSXJV-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	biogenic,in-vitro
c1ccc2c(c1)C[C@H]1COCO[C@@H]21	225822	CZSXBBWOROMVEW-GXSJLCMTSA-N	176.215	1.904	0	50	ADAA	
COc1ccc(S(C)(=O)=O)cc1	394759	KAZUCVUGWMQGMC-UHFFFAOYSA-N	186.232	1.099	0	50	ADAA	in-vitro
CCN(CC)CCC[C@@H](C)O	2140970	OAQYRNDEOJQVBN-SECBINFHSA-N	159.273	1.489	0	50	ADAA	
Cc1ccccc1C[C@@H](N)CC(=O)O	2385816	PBGLTHUKEHCADU-SNVBAGLBSA-N	193.246	1.340	0	50	ADAA	
C=COCC1CCC(CO)CC1	2556988	INRGAWUQFOBNKL-UHFFFAOYSA-N	170.252	1.945	0	50	ADAA	
C[C@H](N)[C@@H]1COc2ccccc2O1	3683933	AANTWDPFFAREMQ-XVKPBYJWSA-N	179.219	1.174	0	50	ADAA	
CNc1ccc(OC)c(OC)c1	3953418	PGBJWAKHAFOCEL-UHFFFAOYSA-N	167.208	1.746	0	50	ADAA	in-vitro
CC1=CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	4728954	YZPUIHVHPSUCHD-BQBZGAKWSA-N	184.191	1.128	0	50	ADAA	in-vitro
C[S@@](=O)c1ccccc1O	5211938	VMTHIQRJDDCEQD-JTQLQIEISA-N	156.206	1.130	0	50	ADAA	in-vitro
COC(=O)[C@H](C)Oc1ccc(F)cc1	6929321	DKMKNUIKEKISMZ-ZETCQYMHSA-N	198.193	1.766	0	50	ADAA	in-vitro
Cc1nc(Cl)cc(N(C)C)n1	8698462	MEFOLQWSRBDONE-UHFFFAOYSA-N	171.631	1.504	0	50	ADAA	in-vitro
OCCc1cc(F)c(F)cc1F	16698356	KHFXXIXHSGJQOW-UHFFFAOYSA-N	176.137	1.639	0	50	ADAA	in-vitro
Cc1ccc([C@@H](C(=O)O)N(C)C)cc1	16739301	FPPJNXPDVUZZPS-JTQLQIEISA-N	193.246	1.682	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@H]1N1CCNCC1	19735303	ZYJADGWLXSPEIR-GHMZBOCLSA-N	182.311	1.470	0	50	ADAA	
Nc1ncc(C(F)(F)F)s1	34548960	DMGAMZGETZDLBL-UHFFFAOYSA-N	168.143	1.744	0	50	ADAA	in-vitro
CN(C)c1ccc2cn[nH]c2n1	39147600	VVIUJUSHDAQSRA-UHFFFAOYSA-N	162.196	1.024	0	50	ADAA	in-vitro
COC(C)(C)[C@H]1CCCN1	40448422	ZPGUMFCNPREQSF-SSDOTTSWSA-N	143.230	1.163	0	50	ADAA	in-vitro
COc1ccc(N)nc1Cl	75629370	XYRKDHDEOIXQCU-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
O=Cc1ccc2cc[nH]c2c1	95470180	VSPBWOAEHQDXRD-UHFFFAOYSA-N	145.161	1.980	0	50	ADAA	in-vitro
N[C@H]1CCC[C@]12CCCO2	95628914	NLUJOWHCPACBPT-YUMQZZPRSA-N	141.214	1.047	0	50	ADAA	
Fc1cc(F)cc([C@@H]2CNCCN2)c1	96305482	DCDPZMVOVFAINN-JTQLQIEISA-N	198.216	1.199	0	50	ADAA	
C[C@H]1CC[C@H](O)CC1	100023122	MQWCXKGKQLNYQG-KNVOCYPGSA-N	114.188	1.557	0	50	ADAA	
CC1(C)[C@@H]2CC=C(CO)C[C@H]21	135994690	BLWHTASVUYWISZ-RKDXNWHRSA-N	152.237	1.971	0	50	ADAA	
C[C@@H]1CNCC(C)(C)CO1	168776575	OWKXGWYYGZIINN-SSDOTTSWSA-N	143.230	1.021	0	50	ADAA	
C[C@@]1(F)CCNC[C@@H]1F	261507846	MVLFOADGNMQTJM-NTSWFWBYSA-N	135.157	1.046	0	50	ADAA	
CS(C)(=O)=Nc1ccc(F)nc1	536951001	NMXQCWMVAIAMIR-UHFFFAOYSA-N	188.227	1.580	0	50	ADAA	
NCc1cc(-c2cccc(N)c2)n[nH]1	685949967	XXXSVJVXQKFRIL-UHFFFAOYSA-N	188.234	1.118	0	50	ADAA	
N[C@H](c1ncccc1F)C(F)F	686230939	QSMHTJBNFSJTDD-RXMQYKEDSA-N	176.141	1.486	0	50	ADAA	
CC[C@](N)(CC(=O)OC)C(C)C	686853259	LRMULHQFLNBXGQ-VIFPVBQESA-N	173.256	1.313	0	50	ADAA	
C=CC(=O)NCCN1CCCC1(C)C	1336675757	IBGHBLJGJQZKIW-UHFFFAOYSA-N	196.294	1.163	0	50	ADAA	
N[C@]12CCCCC[C@@H]1OCC2	1535543926	ZPKQPXJAOVBOEU-IUCAKERBSA-N	155.241	1.437	0	50	ADAA	
CNC(=O)Nc1cc(C)ccc1F	39868	GPCAKOKAHSWMKH-UHFFFAOYSA-N	182.198	1.885	0	50	ADAA	
Cc1ccc(N2C(=O)C=CC2=O)cc1	94134	KCFXNGDHQPMIAQ-UHFFFAOYSA-N	187.198	1.424	0	50	ADAA	biogenic,in-vitro
Nc1cccc(Cl)c1CCO	106658	PVBOKNRVNJCKRR-UHFFFAOYSA-N	171.627	1.457	0	50	ADAA	in-vitro
COc1ccc(OCC(C)=O)cc1	111262	IVXPKANJKOHDKJ-UHFFFAOYSA-N	180.203	1.663	0	50	ADAA	
O=Cc1ccc2oc(=O)ccc2c1	153913	RQCHYJGDSCWRSQ-UHFFFAOYSA-N	174.155	1.606	0	50	ADAA	in-vitro
Cc1cccc(C(N)=O)c1C	167077	IZAYISYTIWLBNB-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
CC(=O)Nc1cc(C(=O)O)ccc1C	394763	FGHGVZVGAYQACH-UHFFFAOYSA-N	193.202	1.652	0	50	ADAA	in-vitro
CC[n+]1ccccc1Br	399124	DHNFNQBENYFUAK-UHFFFAOYSA-N	187.060	1.757	0	50	ADAA	in-vitro
COc1cc(C=O)cc(OC)c1	1081074	VFZRZRDOXPRTSC-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	
CCOC(=O)Cn1cccc1	1603662	XNFYRQFECVTJBW-UHFFFAOYSA-N	153.181	1.051	0	50	ADAA	in-vitro
CCNCc1c(C)nn(CC)c1C	2552529	NWFRQPJKLCWABC-UHFFFAOYSA-N	181.283	1.629	0	50	ADAA	in-vitro
Nc1cccc(C2CCNCC2)c1	2577357	XOVUFGGDEAHJLB-UHFFFAOYSA-N	176.263	1.736	0	50	ADAA	in-vitro
CCc1ccc(O)c(C(=O)O)c1	3592644	WYIAFSIUYJGIPU-UHFFFAOYSA-N	166.176	1.653	0	50	ADAA	in-vitro
C[C@H]1CCCCCN1	4801855	LGONGMXQDFYGKU-ZETCQYMHSA-N	113.204	1.539	0	50	ADAA	in-vitro
Oc1ccnc(C(F)(F)F)n1	8615585	PDCVDVCPQWFGAX-UHFFFAOYSA-N	164.086	1.201	0	50	ADAA	in-vitro
Cn1c(CCCO)nc2ccccc21	11535656	DFIWBBQMDHDFAS-UHFFFAOYSA-N	190.246	1.498	0	50	ADAA	in-vitro
CCCN1CCC[C@H](CN)C1	11888270	RTTJSPVCYPCHFP-SECBINFHSA-N	156.273	1.067	0	50	ADAA	in-vitro
O=C(O)c1nc2ccccn2c1Cl	15020349	JBQOFBOMIUELMB-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
CCc1nc(C)c(CN)s1	19092637	CSPLHIGERKRTEJ-UHFFFAOYSA-N	156.254	1.473	0	50	ADAA	
CN(C)[C@@H]1CCCC[C@H]1N(C)C	19366764	DVDGHRQOLYEZAE-NXEZZACHSA-N	170.300	1.421	0	50	ADAA	in-vitro
CN(C)Cc1ccc(CCN)cc1	20216318	SHWRIURLTSBILS-UHFFFAOYSA-N	178.279	1.249	0	50	ADAA	in-vitro
NC(=S)c1ccnc(Cl)c1	20283850	SXOBQZFUVLZZCG-UHFFFAOYSA-N	172.640	1.369	0	50	ADAA	in-vitro
Nc1ncc(O)cc1Br	21981813	BVZMUNKWVZDBOL-UHFFFAOYSA-N	189.012	1.132	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)cnc1N	21993868	PEYKGXOKTQNWCI-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]1c1ccc(F)cc1	32005671	GTYFDGYGRFJTKJ-DTWKUNHWSA-N	151.184	1.640	0	50	ADAA	in-vitro
C1CCN2C[C@@H]3CNC[C@@H](C3)[C@@H]2C1	32251827	XJIDULRGKIKAHC-AXFHLTTASA-N	180.295	1.080	0	50	ADAA	
CCOC(=O)[C@H](O)c1ccsc1	34084815	UVJRKQMWSKOSOF-SSDOTTSWSA-N	186.232	1.345	0	50	ADAA	
C[C@@H](N)C(=O)OCc1ccccc1	34936500	YGYLYUIRSJSFJS-MRVPVSSYSA-N	179.219	1.077	0	50	ADAA	in-vitro
NCCc1c[nH]c2ccncc12	45328765	MPGWXKYGIDJLQT-UHFFFAOYSA-N	161.208	1.064	0	50	ADAA	
Clc1ccc2n[nH]nc2n1	47843783	VWIPQRGRUVTCMF-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	
COc1c(F)ccc(C(=O)O)c1N	51951633	GDMDGZTWBKBRRA-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	
CN[C@H](C)Cc1cccc2c1OCO2	65743314	RTZIIFGBTSUSEL-MRVPVSSYSA-N	193.246	1.566	0	50	ADAA	in-vitro
Clc1ncc2cccn2n1	95743452	XEBYYANMFBLKFL-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	
CCC[C@H](O)c1ccc(=O)oc1C	139118411	QKUSWZPEWDLILF-VIFPVBQESA-N	182.219	1.782	0	50	ADAA	biogenic,in-vitro
CC1(C)CC[C@@H]1O	142080995	XHCDLTIWJSWMHC-YFKPBYRVSA-N	100.161	1.167	0	50	ADAA	in-vitro
COCC1(CC(=O)O)CCCC1	259848259	WBNZBYZFMAJAQS-UHFFFAOYSA-N	172.224	1.668	0	50	ADAA	
CC(C)(CN)CC(F)F	307201749	CZSHMUXSQWUCMB-UHFFFAOYSA-N	137.173	1.627	0	50	ADAA	
C=CC(=O)N[C@H]1CCS[C@H]1C	307535155	QRUZEJOXILOADR-BQBZGAKWSA-N	171.265	1.183	0	50	ADAA	
Cc1nc2n(c1C)CCN(CCF)C2	759332663	NBGAGIXQIYHOPZ-UHFFFAOYSA-N	197.257	1.285	0	50	ADAA	
C=CC(=O)NC1CC(C)(F)C1	952884423	CWRHFFQFRHKLMQ-UHFFFAOYSA-N	157.188	1.179	0	50	ADAA	
C=CC(=O)N1CCc2cnccc2C1	2325893111	OZTCPZITRABLMK-UHFFFAOYSA-N	188.230	1.152	0	50	ADAA	
Cc1nc2ccccn2c(=O)c1Cl	93633	RFTUUEWMJJYMNE-UHFFFAOYSA-N	194.621	1.656	0	50	ADAA	
N[C@H](CO)CC1CCCCC1	154757	QWDRYURVUDZKSG-VIFPVBQESA-N	157.257	1.276	0	50	ADAA	in-vivo
C[C@H]1CNN(c2ccccc2)C1=O	178068	LBZPFGXJKJZTRS-QMMMGPOBSA-N	176.219	1.174	0	50	ADAA	
CS(=O)(=O)Nc1cccc(F)c1	255572	LWTWWFPWXXFJTA-UHFFFAOYSA-N	189.211	1.197	0	50	ADAA	
COc1cccc(Br)n1	403390	KMODISUYWZPVGV-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc(N)cc1	404059	JDEYBJHOTWGYFE-ZCFIWIBFSA-N	137.182	1.322	0	50	ADAA	in-vitro
C=COC(=O)CCC	404766	MEGHWIAOTJPCHQ-UHFFFAOYSA-N	114.144	1.473	0	50	ADAA	in-vitro
O=C(O)CCc1ccccn1	1444853	AZYKGQOIAGPVCK-UHFFFAOYSA-N	151.165	1.099	0	50	ADAA	in-vitro
CNCC/C=C/c1cccnc1	1543478	JUOSGGQXEBBCJB-GORDUTHDSA-N	162.236	1.704	0	50	ADAA	investigational
O=C(O)c1cc2ccccc2c(=O)o1	1595544	CRPAMTZHVXHTKH-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	
O[C@@H](c1ccccc1)[C@H]1CCCCN1	1706758	WZCPDFBYBSINPZ-NEPJUHHUSA-N	191.274	1.862	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cccnc1	1736730	APCQGKVIYRVRKN-SNAWJCMRSA-N	163.176	1.268	0	50	ADAA	
O=C(O)/C=C/c1ccccc1C(=O)O	1747129	SCWPNMHQRGNQHH-AATRIKPKSA-N	192.170	1.483	0	50	ADAA	in-vitro
CCc1ncc(C)nc1C	2019415	JZBCTZLGKSYRSF-UHFFFAOYSA-N	136.198	1.656	0	50	ADAA	endogenous,in-man
CCOCCOC(=O)C(C)C	2166892	ANSOCBLHUNAGRK-UHFFFAOYSA-N	160.213	1.222	0	50	ADAA	
Oc1ccc(C[C@H]2CCCNC2)cc1	2555473	VJHMLHKDZVTNDZ-LLVKDONJSA-N	191.274	1.934	0	50	ADAA	in-vitro
C[C@@H]1Cc2cccc(C(=O)O)c2O1	4974779	HWCCVMGTQFWJSS-ZCFIWIBFSA-N	178.187	1.708	0	50	ADAA	in-vitro
Cc1[nH]c(C)c(C(=O)O)c1C=O	5137955	HIHMHNSVINECDT-UHFFFAOYSA-N	167.164	1.142	0	50	ADAA	
Cc1cnc(C)s1	5783274	WVUHHPQQQLBMOE-UHFFFAOYSA-N	113.185	1.760	0	50	ADAA	endogenous,in-man
COc1ccc2c(c1)CCC(=O)O2	11535733	BFRVCQPRUJFVFU-UHFFFAOYSA-N	178.187	1.547	0	50	ADAA	
COc1cc(C)ccn1	12957999	HGRXBKDKSYDWLD-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	in-vitro
CC(=O)c1csc(C)n1	15855283	UJIGIKQKDDJTJL-UHFFFAOYSA-N	141.195	1.654	0	50	ADAA	in-vitro
NC[C@]1(O)CCCc2ccccc21	19727248	JPSHSGBMKXSDOR-LLVKDONJSA-N	177.247	1.169	0	50	ADAA	in-vitro
CCS(=O)(=O)c1cccc(N)c1	19789025	ZCIQLGLOYPISKI-UHFFFAOYSA-N	185.248	1.062	0	50	ADAA	in-vitro
Nc1ccc(-c2nnco2)cc1	19806645	WKERLKMCAVNWGD-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
Cc1ccc(F)c(N)c1C(=O)O	20362718	IQPXEMQKUBIGKY-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	in-vitro
FC(F)(F)c1nc(Cl)n[nH]1	40457289	XRZFEFMCIGCKEH-UHFFFAOYSA-N	171.509	1.477	0	50	ADAA	in-vitro
CCNC(=O)COc1ccc(C)cc1	41391825	SNTXQCFFZZSESQ-UHFFFAOYSA-N	193.246	1.510	0	50	ADAA	
CCCn1cnnc1C1CCNCC1	54497958	YRCCRQCOKZAJJF-UHFFFAOYSA-N	194.282	1.155	0	50	ADAA	
C[C@@H](O)c1cccc(-n2ccnc2)c1	65455258	QROSBXMPMCZHDF-SECBINFHSA-N	188.230	1.926	0	50	ADAA	
CCC[C@@]1(C(=O)OC)CCCCN1	66323525	YNXUGRMPIGQMCM-JTQLQIEISA-N	185.267	1.472	0	50	ADAA	
C[C@H]1C(=O)N[C@@]2(C)C(Cl)=C[C@H]12	71785289	BHGQEWXOETYWBS-OKMMGKLZSA-N	171.627	1.264	0	50	ADAA	
CCc1nc2cccnc2o1	74328062	UCHBZJXFRAUSFC-UHFFFAOYSA-N	148.165	1.785	0	50	ADAA	in-vitro
N[C@@H](Cc1ccncc1)c1ccncc1	75601356	HDQTZARIDFWFSD-LBPRGKRZSA-N	199.257	1.719	0	50	ADAA	
OC1(c2cc(F)cc(F)c2)COC1	84346869	NZCUIDNMEKWIBE-UHFFFAOYSA-N	186.157	1.183	0	50	ADAA	in-vitro
CCN1C(=O)[C@@H](N)c2ccccc21	96068590	PNRCXKLDZREYFW-VIFPVBQESA-N	176.219	1.053	0	50	ADAA	in-vitro
C[C]1[CH][CH][CH][CH]1	100057081	WBTKQXJIUHKTSH-UHFFFAOYSA-N	79.122	1.412	0	50	ADAA	
O=C(O)C1C[C@@H]2[C@@H](C1)C2(F)F	100675694	IOQVITCQIHHDBC-RFZPGFLSSA-N	162.135	1.362	0	50	ADAA	in-vitro
CCC(CC)NO	116838555	NVEFQYHCCMKEOO-UHFFFAOYSA-N	103.165	1.154	0	50	ADAA	
CC(F)(F)c1cccc(C(=O)O)n1	147497322	RSIRTUDFDFJYAW-UHFFFAOYSA-N	187.145	1.892	0	50	ADAA	in-vitro
CC(C)(O)c1cc(C(=O)O)ccn1	222129597	GDDQYVJKADMDFF-UHFFFAOYSA-N	181.191	1.007	0	50	ADAA	
NC1(CC(F)(F)F)CCOCC1	257822070	GBTKOPCFZVQWIQ-UHFFFAOYSA-N	183.173	1.447	0	50	ADAA	
CCOC(=O)C[C@H]1CCOC[C@H]1F	261168719	YCUPJUWZBXCTGH-HTQZYQBOSA-N	190.214	1.314	0	50	ADAA	
Cn1cc2c(Cl)nccc2n1	498050907	MNUIIOWSEYNHSB-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
CC(=O)N1CCCC12CCN(C)CC2	678177450	WUPTUGFVSKCYSP-UHFFFAOYSA-N	196.294	1.093	0	50	ADAA	
C=CC(=O)NC[C@H]1CCOC(C)(C)C1	952884916	RYSIQRYMCRCODF-VIFPVBQESA-N	197.278	1.494	0	50	ADAA	
CC1(C)NCCO[C@H]1C(F)(F)F	958720363	YJNWNAWDPBAUOR-RXMQYKEDSA-N	183.173	1.316	0	50	ADAA	
O=Cc1cc(Cl)ccc1O	152645	FUGKCSRLAQKUHG-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	
Cc1ncsc1C	407027	UWSONZCNXUSTKW-UHFFFAOYSA-N	113.185	1.760	0	50	ADAA	endogenous,in-man
NCCCNC1CCCCC1	1536989	ITZPOSYADVYECJ-UHFFFAOYSA-N	156.273	1.258	0	50	ADAA	
OCCCCCCCCO	1574321	OEIJHBUUFURJLI-UHFFFAOYSA-N	146.230	1.312	0	50	ADAA	in-vitro
Cc1cc(C)cc(OC[C@@H](O)CO)c1	1621834	BUPIGXJCEVUNSJ-JTQLQIEISA-N	196.246	1.035	0	50	ADAA	in-vitro
CCCCN(CCO)CCCC	1693405	IWSZDQRGNFLMJS-UHFFFAOYSA-N	173.300	1.881	0	50	ADAA	
CCC/C=C/C(=O)OCC	2384556	SJRXWMQZUAOMRJ-VOTSOKGWSA-N	142.198	1.906	0	50	ADAA	endogenous,in-man
Nc1cc(F)ccc1N1CCOCC1	2538782	NSVHSRBHIFWVGP-UHFFFAOYSA-N	196.225	1.245	0	50	ADAA	
Cc1cc(O)c(N)cc1Cl	6069811	QDGJHZNOQSIFAT-UHFFFAOYSA-N	157.600	1.936	0	50	ADAA	
c1nc2cc3c(cc2[nH]1)OCCO3	11730750	WERQRLHRZGPICN-UHFFFAOYSA-N	176.175	1.334	0	50	ADAA	in-vitro
CC1(CCC(=O)O)CC1	12384403	YCVOGPHTDVZENI-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	in-vitro
CN[C@H](C)Cc1ncccc1C	12397645	MCBVILIYABTIRH-SECBINFHSA-N	164.252	1.540	0	50	ADAA	in-vitro
COCC[C@H]1CCCCN1	14632316	LDHXKGNBNMJSCS-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
Cc1ccc(OCC(=O)O)c(C=O)c1	15014359	LBWSPPAVWSPIPM-UHFFFAOYSA-N	194.186	1.271	0	50	ADAA	in-vitro
c1cnn([C@@H]2CCCCO2)c1	33359463	IMZWSOSYNFVECD-QMMMGPOBSA-N	152.197	1.582	0	50	ADAA	in-vitro
Nc1csc2cccnc12	36533203	QNILVEIBHSZAQG-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
c1ncc2sccc2n1	39053818	RBNBDIMXFJYDLQ-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	in-vitro
CC(=O)O[C@H]1CCCCOCC1	45027767	GXTYGLXWJYWGAT-VIFPVBQESA-N	172.224	1.509	0	50	ADAA	
COCOc1ccccc1C=O	62718202	JNGQZZUZGAWLRX-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	
CCCO[C@H](C)c1nnc(N)s1	64038009	MTAVIBBZGKMHLR-RXMQYKEDSA-N	187.268	1.608	0	50	ADAA	
CN[C@@H](C)C(=O)c1cccc(C)c1	65743370	QDNXSIYWHYGMCD-VIFPVBQESA-N	177.247	1.786	0	50	ADAA	in-vitro
COc1cc(F)cc(N(C)C)c1	67792688	ZMTVPYLLGOBCHA-UHFFFAOYSA-N	169.199	1.900	0	50	ADAA	
C[C@H]1C[C@@H](Oc2ccccc2)C(=O)O1	71773649	ZRBXKBKAFHUKEJ-WCBMZHEXSA-N	192.214	1.769	0	50	ADAA	
C[C@@H]1NC(=O)C[C@H]1c1ccccc1	71773662	ZIZRQVWVGIHEIC-WCBMZHEXSA-N	175.231	1.679	0	50	ADAA	
Clc1ccc(CNC2COC2)cc1	71792159	KIVUAOMZENFUPW-UHFFFAOYSA-N	197.665	1.828	0	50	ADAA	
C[C@H](C[C@H](O)C(=N)N)CC(C)(C)C	96026692	XKOYRINHYXCTFX-SFYZADRCSA-N	186.299	1.746	0	50	ADAA	
CCOC(=O)[C@@H](C)C1CCC(=O)CC1	115446983	RRUJMJLHOSVNCM-QMMMGPOBSA-N	198.262	1.945	0	50	ADAA	
CN[C@H]1CCC(C)(C)[C@H](C(=O)OC)C1	725362315	SZDBJOJEGFLANT-IUCAKERBSA-N	199.294	1.574	0	50	ADAA	
O=C(O)[C@@H]1C(F)(F)C12CC2	1535545223	XVFUXEFIBLXNBX-VKHMYHEASA-N	148.108	1.116	0	50	ADAA	
NCC[C@@H]1CC2(CCC2)CO1	1772799677	CLXFENXVVXIOHQ-MRVPVSSYSA-N	155.241	1.294	0	50	ADAA	
O=C(O)[C@H]1OCCc2ccccc21	173744	ZHCPCHSZBGPHCK-VIFPVBQESA-N	178.187	1.385	0	50	ADAA	in-vitro
CO[C@@H]1Cc2ccccc2[C@H]1O	1665469	HHDAJAIRUMQKGP-NXEZZACHSA-N	164.204	1.291	0	50	ADAA	
O=C(O)Cc1ccc(Cl)nc1	2386978	XWVPSJPQWOVRHJ-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
Cc1cccc([C@H](O)C(=O)O)c1	2511050	ASTGXUHKUFFOQX-QMMMGPOBSA-N	166.176	1.113	0	50	ADAA	
Cc1cccc2nc(C(=O)O)cn12	2549454	ITABKLPNHAGZEG-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
COc1cccc(OCCN)c1	2597400	MWOLPDQWBBJNJU-UHFFFAOYSA-N	167.208	1.033	0	50	ADAA	in-vitro
COc1cnc(S/C=C/CO)nc1	3130137	JVVJQOIBFTVRRQ-DUXPYHPUSA-N	198.247	1.083	0	50	ADAA	
Nc1ccnc2ccccc12	4202478	FQYRLEXKXQRZDH-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
O=C(O)c1cc(F)cc(F)c1F	4290160	CPZROMDDCPPFOO-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	in-vitro
C1C[C@H]2CNC[C@@H]2C1	5134712	UZHVXJZEHGSWQV-BQBZGAKWSA-N	111.188	1.006	0	50	ADAA	in-vitro
N=C(N)NC1CCCCCCC1	5282839	BQUQLGFVVZWIOR-UHFFFAOYSA-N	169.272	1.582	0	50	ADAA	
CCNC(=S)N(CC)CC	5459628	HXMRAWVFMYZQMG-UHFFFAOYSA-N	160.286	1.223	0	50	ADAA	
CNC(=O)Oc1ccccc1OC	5700459	OTYKXVWEKXHDHH-UHFFFAOYSA-N	181.191	1.413	0	50	ADAA	
N=C(Cc1cc(F)ccc1F)NO	6862924	HRRULLAHEAQWMU-UHFFFAOYSA-N	186.161	1.463	0	50	ADAA	
Nc1ccc2c(c1)CCCC(=O)N2	7023364	QEZZUFANNFFZIH-UHFFFAOYSA-N	176.219	1.544	0	50	ADAA	in-vitro
CC(C)Oc1ccccc1CO	9280645	QPEGLRPZJGPWQR-UHFFFAOYSA-N	166.220	1.966	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C)N1CCC(=O)O	11958158	KLFBXOOZFAFSOP-RKDXNWHRSA-N	185.267	1.724	0	50	ADAA	
Brc1n[nH]c2cnccc12	39262014	ANQCOJNSEVIFFL-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Cc1n[nH]c2c(O)cccc12	40441647	BOPBKEWPSKGMSR-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
COc1ncccc1CCC(=O)O	83823286	NCTIRVTVGMLEBW-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
C[Si](C)(C)c1ccc(N)c(F)c1	201266888	SRIRADNHFQTPFR-UHFFFAOYSA-N	183.302	1.953	0	50	ADAA	
CC(F)(F)c1ncc(C(=O)O)s1	214708864	ZYIUTXSKCKSBGU-UHFFFAOYSA-N	193.174	1.953	0	50	ADAA	
O=C(c1ccc[nH]c1=O)C(F)(F)F	215771316	HYESSKQCQMMNAM-UHFFFAOYSA-N	191.108	1.120	0	50	ADAA	
CCOC(=O)c1cc[nH]c(=S)c1	226189089	ZOQQGKUJVJZLPF-UHFFFAOYSA-N	183.232	1.921	0	50	ADAA	
O=C(O)c1cccc2cc(O)ncc12	238678398	UGMJQOZFACHZAO-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
O[C@@H]1C=CC=CCC=CC1	254868913	XDVMXABWYNHOJB-SECBINFHSA-N	136.194	1.810	0	50	ADAA	
O=C1NCC2=C1CCCCCC2	1772716169	UWNGXNSWEPIFSD-UHFFFAOYSA-N	165.236	1.767	0	50	ADAA	
COC[C@@H](C)NCc1cccc(F)c1	275028	PYDWTJOFYWYNMZ-SECBINFHSA-N	197.253	1.950	0	50	ADAA	in-vitro
CCN1C(=O)c2ccccc2C1=O	333252	JZDSOQSUCWVBMV-UHFFFAOYSA-N	175.187	1.303	0	50	ADAA	
C=CN1CCCCCC1=O	395596	JWYVGKFDLWWQJX-UHFFFAOYSA-N	139.198	1.533	0	50	ADAA	in-vitro
CCOC(=O)c1cnc(C)nc1C	1644961	WCMYQNCFRCBDFG-UHFFFAOYSA-N	180.207	1.270	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@@H]1O	1701830	NDVWOBYBJYUSMF-BQBZGAKWSA-N	114.188	1.557	0	50	ADAA	in-vitro
CCCSCCO	1736716	KCWWXXYQPUDKBX-UHFFFAOYSA-N	120.217	1.122	0	50	ADAA	in-vitro
COC(=O)c1cc(C(=O)O)ccc1C	2507125	FLYZXCACBSFFHE-UHFFFAOYSA-N	194.186	1.480	0	50	ADAA	in-vitro
Cc1cncc(C)c1N	2541072	QFLLABOTLITCPP-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@H](N)CC2	2567335	ZNWNWWLWFCCREO-SNVBAGLBSA-N	177.247	1.511	0	50	ADAA	in-vitro
Nc1ccccc1OC[C@@H]1CCCO1	4343580	KTCZQGIGKHJVGO-VIFPVBQESA-N	193.246	1.827	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](N)c1cccs1	5180017	XYBONARLWNRZCA-SSDOTTSWSA-N	199.275	1.701	0	50	ADAA	in-vitro
CC(=O)Cc1ccccn1	8294932	TZTXTIBZSSSFDI-UHFFFAOYSA-N	135.166	1.213	0	50	ADAA	in-vitro
Cc1ccc(O[C@H](C)C(N)=O)cc1C	12137875	VSLXOVLUFAEKNH-SECBINFHSA-N	193.246	1.556	0	50	ADAA	in-vitro
N[C@H](c1ccccn1)C(F)(F)F	14808533	SYBAWUSIVYUZIZ-ZCFIWIBFSA-N	176.141	1.644	0	50	ADAA	in-vitro
Cc1cccc2c(CN)c[nH]c12	20269168	UYJUWZDPVUPVRD-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	
Cc1ccc(CN)c(C)n1	39050082	ORQSZTXFIAHDNU-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
CSC1CCNCC1	43501288	WGFYICOOQBENDY-UHFFFAOYSA-N	131.244	1.101	0	50	ADAA	in-vitro
COC(=O)c1c(F)ccc(O)c1F	47202340	IJXKUYJHKDPVBN-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
COc1cc(O)c(C=O)cc1Cl	62701890	ZZMHVBPSRKMWLT-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(C(=O)O)cc1F	63008827	HBZHYHPIAKNMBY-UHFFFAOYSA-N	197.165	1.482	0	50	ADAA	in-vitro
CSc1[nH]ccc(=O)c1F	95616380	LEPIAYVKSAYARF-UHFFFAOYSA-N	159.185	1.236	0	50	ADAA	in-vitro
CC(C)CCOc1ccc(N)nn1	126205162	DZNSGAHVWLZPJL-UHFFFAOYSA-N	181.239	1.484	0	50	ADAA	
CCOC(=O)/C=C/c1ccc(C)cn1	149502994	MNWGHICRWMFWAT-VOTSOKGWSA-N	191.230	1.966	0	50	ADAA	in-vitro
COc1nc(OC)c2sccc2n1	167271437	BLQHVGIQCWHGGO-UHFFFAOYSA-N	196.231	1.709	0	50	ADAA	
OC[C@]12CCCC[C@H]1NCCC2	215128190	BKGCNMBKYIKJML-NXEZZACHSA-N	169.268	1.291	0	50	ADAA	
CSc1ccc(CO)o1	238415070	XLILIGJUILLROD-UHFFFAOYSA-N	144.195	1.494	0	50	ADAA	
CCOC1=NO[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	252430887	QCVHMSYPSIVFBU-JBDRJPRFSA-N	181.235	1.781	0	50	ADAA	
CCOC1C[C@@H](C)N[C@H](C)C1	307327159	IMTMUXALKHSDOW-HTQZYQBOSA-N	157.257	1.552	0	50	ADAA	
COC(OC)c1cncc(C(=O)O)c1	675050443	JFURFDAJPRBKND-UHFFFAOYSA-N	197.190	1.071	0	50	ADAA	
O=Cc1cnn([C@H]2CC2(F)F)c1	958719672	WPTSAFGIFVDHDC-LURJTMIESA-N	172.134	1.276	0	50	ADAA	
C[C@@H](O)COc1ccccc1	391850	IBLKWZIFZMJLFL-MRVPVSSYSA-N	152.193	1.446	0	50	ADAA	
Cc1cccc(C=O)n1	1648345	AHISYUZBWDSPQL-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
O=C(O)CCc1cccc(F)c1	2574332	UBLMRADOKLXLCD-UHFFFAOYSA-N	168.167	1.843	0	50	ADAA	in-vitro
O=NN1CCc2ccccc21	3845161	QVXPAHMYCSEIMA-UHFFFAOYSA-N	148.165	1.731	0	50	ADAA	in-vitro
C[C@H]1Nc2ccccc2NC1=O	3883659	BEAJCHFCYQOFGS-ZCFIWIBFSA-N	162.192	1.439	0	50	ADAA	in-vitro
c1ccc2c(c1)NCCO2	4051098	YRLORWPBJZEGBX-UHFFFAOYSA-N	135.166	1.491	0	50	ADAA	in-vitro
COc1ccccc1OCCCN	4299011	JGYVHBXLANTDMO-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
Cc1ccc(O[C@@H](C)C(N)=O)c(C)c1	8498643	VWSOIWUJULZDGM-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	
NCc1nc2cc(F)ccc2[nH]1	11567868	BFKMHHYAXUAKPA-UHFFFAOYSA-N	165.171	1.161	0	50	ADAA	
COc1cc(F)c(F)cc1C(=O)O	12359172	GMFHKGUQWAQEIW-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
CC(=O)c1cnc2[nH]ccc2c1	14401070	NKVUYPVQGPCIJO-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CC(=O)Nc1nc(C)c(C(C)=O)s1	17971906	PFWFSSMUPFSXHE-UHFFFAOYSA-N	198.247	1.613	0	50	ADAA	
O=P(O)(O)[C@@H]1C=Cc2ccccc21	19418332	OFFLJKPNVQXOFL-SECBINFHSA-N	196.142	1.932	0	50	ADAA	
COC(=O)c1cc(OC)ccc1C	21303538	SEVHDRXGLLXUQE-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
Cc1cc2nc(C=O)[nH]c2cc1C	22863399	KCPBNQLILGREDH-UHFFFAOYSA-N	174.203	1.992	0	50	ADAA	in-vitro
CCn1c(C(=O)O)cc2occc21	32500838	WRBYXSDFHASHHE-UHFFFAOYSA-N	179.175	1.952	0	50	ADAA	in-vitro
O=C(O)c1cccc2ocnc12	33420265	KRCCCWVXRVDONW-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
Nc1cc(C(F)(F)F)cnc1N	38386862	RNSZENVDZWTPPG-UHFFFAOYSA-N	177.129	1.265	0	50	ADAA	in-vitro
CC(=O)c1ccncc1F	39068958	PPULDLJGJZUOBS-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
CCO[C@@H]1C[C@H](N)C1(C)C	68576900	YUAPUZDWVJWNRH-NKWVEPMBSA-N	143.230	1.149	0	50	ADAA	in-vitro
CCCCC(=O)[C@H](C)N	72202813	IOASKAUMZNDEQD-LURJTMIESA-N	129.203	1.093	0	50	ADAA	
Brc1ccc2[nH]ncc2n1	85999824	QWLXNBNVCRSNEX-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
FC(F)(F)c1ccc2[nH]cnc2n1	95830896	JLWCYGRWTPNODY-UHFFFAOYSA-N	187.124	1.977	0	50	ADAA	
Cc1nc2cnc(Cl)cc2c(=O)[nH]1	98179538	FUGSEIPILZKWSQ-UHFFFAOYSA-N	195.609	1.280	0	50	ADAA	
CC(C)(C)[C@@H](N)C1(O)CCCC1	115349332	QVSUNLULOGJMAU-MRVPVSSYSA-N	171.284	1.665	0	50	ADAA	
CCOc1cc(O)cc(F)c1	118802356	ANSHAHGDBRCIIS-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H]1CC2(F)F	199788112	IHRPFJIOQZHOJA-KVQBGUIXSA-N	147.168	1.379	0	50	ADAA	
CCc1ccc(C(C)=O)cn1	211843261	KRIWTLNXGHIQDF-UHFFFAOYSA-N	149.193	1.847	0	50	ADAA	
CC(C)[C@@]12CC[C@H](N)[C@@H]1C2	211976855	QMVZWEPEMCBGDX-CIUDSAMLSA-N	139.242	1.770	0	50	ADAA	
Cc1cnc2[nH]ccc2c1C(=O)O	238489429	FIGWZNFIMJOIFH-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
CC(C)c1cccnc1CC(=O)O	259406298	SBJFDHNBRYMZNS-UHFFFAOYSA-N	179.219	1.832	0	50	ADAA	
OC[C@H]1C[C@H]2[C@@H](C1)C2(F)F	307254302	XJXQVPDESHEQME-STNDOWJSSA-N	148.152	1.270	0	50	ADAA	
CC(C)[C@@H]1NCC12CC=CC2	328599949	UVFKHAYIHHGRDG-VIFPVBQESA-N	151.253	1.951	0	50	ADAA	
NCc1ccccc1N1CCCC1	94483	PLXNYYYHSZRVJH-UHFFFAOYSA-N	176.263	1.746	0	50	ADAA	in-vitro
CCOc1ccccc1N	157538	ULHFFAFDSSHFDA-UHFFFAOYSA-N	137.182	1.668	0	50	ADAA	in-vitro
NC(=S)c1ccc2c(c1)OCO2	158467	YHXXBQMLJHUUJU-UHFFFAOYSA-N	181.216	1.050	0	50	ADAA	in-vitro
CC(C)n1nccc1N	809977	AHRQLLLOCPXPCS-UHFFFAOYSA-N	125.175	1.046	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2c(c1)CCC2	1561961	AVLCYTRBQULWGZ-UHFFFAOYSA-N	176.215	1.802	0	50	ADAA	in-vitro
CCOCn1ccnc1Cl	2510763	DONYAQVHLUVENE-UHFFFAOYSA-N	160.604	1.531	0	50	ADAA	in-vitro
FC(F)(F)[C@@H]1CCCNC1	2578101	JOHFJTBDUSVGQB-RXMQYKEDSA-N	153.147	1.548	0	50	ADAA	in-vitro
O=c1cc(Cl)cc[nH]1	2598079	OZUXGFRLSKQVMI-UHFFFAOYSA-N	129.546	1.028	0	50	ADAA	in-vitro
COC1=NCCCCC1	4289492	DNXIQMQGKSQHPC-UHFFFAOYSA-N	127.187	1.605	0	50	ADAA	
COc1ccccc1OCC(=N)N	4384374	SWOXIQXJHPYCAV-UHFFFAOYSA-N	180.207	1.010	0	50	ADAA	in-vitro
CNCC[C@H](O)c1ccccc1	4977394	XXSDCGNHLFVSET-JTQLQIEISA-N	165.236	1.330	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2ocnc2c1	5763938	MQSRDBFTKHVMKV-UHFFFAOYSA-N	177.159	1.455	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccc1OC	14504883	FCMNDLLGEGVMQQ-BQYQJAHWSA-N	192.214	1.881	0	50	ADAA	in-vitro
CC(C)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	14588460	RYLFWQILVNWPEL-LPEHRKFASA-N	172.268	1.554	0	50	ADAA	
c1ccc(-c2nnn3ccccc23)nc1	16125091	UOTWLIQIOIIOSS-UHFFFAOYSA-N	196.213	1.791	0	50	ADAA	in-vitro
CNc1ccc(Cl)cc1N	32299688	UVUAKQQNONYKJK-UHFFFAOYSA-N	156.616	1.964	0	50	ADAA	
CCNCCNCc1ccccc1	44651726	CFSAIDDTIORUEW-UHFFFAOYSA-N	178.279	1.386	0	50	ADAA	
COC(=O)[C@H]1CCCN1C(C)C	50048302	YTIFBQSBPGXFTA-MRVPVSSYSA-N	171.240	1.032	0	50	ADAA	
Nc1cc(Cl)c(F)c(F)c1N	101752196	VZXRPPKNNXLMMK-UHFFFAOYSA-N	178.569	1.783	0	50	ADAA	
O=C1CN(C2CC2)Cc2ccccc21	150030286	HNIBVMJJWZQIQK-UHFFFAOYSA-N	187.242	1.847	0	50	ADAA	
COC(=O)N[Si](C)(C)C	169746980	JUKSJRIXGQOQTH-UHFFFAOYSA-N	147.250	1.177	0	50	ADAA	
COC(=O)c1ccn(C(C)C)c(=O)c1	202512369	DCMRIAOHWPTYBA-UHFFFAOYSA-N	195.218	1.216	0	50	ADAA	
O=Cc1sc(Cl)cc1C(=O)O	757175042	JCZIHHIRUKEFTH-UHFFFAOYSA-N	190.607	1.912	0	50	ADAA	
Oc1ccc(CC(F)(F)F)cn1	1250030293	DBALAAIWERIZPI-UHFFFAOYSA-N	177.125	1.892	0	50	ADAA	
c1cncc([C@@H]2CCCCN2)c1	31165	MTXSIJUGVMTTMU-JTQLQIEISA-N	162.236	1.896	0	50	ADAA	metabolite,world
COc1ccc(CN)c(OC)c1	119693	QOWBXWFYRXSBAS-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
O=C(O)c1ccc(C(F)(F)F)nc1	154400	JNYLMODTPLSLIF-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)CC2	155217	DFEJFZWTBMJTQN-WCABBAIRSA-N	196.246	1.531	0	50	ADAA	
CNc1nc(C)c(C(=O)O)s1	181121	STAHVMUZZJQAEQ-UHFFFAOYSA-N	172.209	1.191	0	50	ADAA	in-vitro
CC(C)C(=O)NC(C)(C)C	405594	OEIZGTXQZLSLFL-UHFFFAOYSA-N	143.230	1.557	0	50	ADAA	
Cc1cnn(Cc2ccncc2)c1N	819620	GEORBOJAUNYVQG-UHFFFAOYSA-N	188.234	1.217	0	50	ADAA	
CCC(=O)OC[C@H]1CCCO1	1737786	FMKCDSXOYLTWBR-SSDOTTSWSA-N	158.197	1.119	0	50	ADAA	endogenous,in-man
COCOc1cccc(C=O)c1	2525326	JAFJNSQISURLCX-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	
COc1cc(F)c(CN)c(F)c1	2527847	ALINWWVXTNYKIM-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
C[C@@H](C1CC1)n1nccc1N	3394039	AIWXJQQUPZCXOB-LURJTMIESA-N	151.213	1.436	0	50	ADAA	in-vitro
C[C@H](N)c1cc(F)ccc1F	3705318	BMIRIPDNKQHPQG-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
c1cc(C[C@@H]2CCCCN2)ccn1	3734812	AEUYGRJBDIISBC-NSHDSACASA-N	176.263	1.766	0	50	ADAA	in-vitro
c1ccc(N[C@H]2CCCNC2)cc1	4202644	JQDNZFYQBNCCRO-NSHDSACASA-N	176.263	1.851	0	50	ADAA	in-vitro
OCc1ccc(N2CCCC2)cc1	4271703	URPRBAHGHXSPKI-UHFFFAOYSA-N	177.247	1.779	0	50	ADAA	in-vitro
O=C1[C@@H]2CC=C[C@H]2C1(Cl)Cl	4277422	JBPBARAOHIDZPU-RFZPGFLSSA-N	177.030	1.935	0	50	ADAA	in-vitro
O=C(O)CNc1ccccc1Cl	4743985	NSDVLRONTCKCPY-UHFFFAOYSA-N	185.610	1.837	0	50	ADAA	in-vitro
CC(=O)NC(=S)Nc1ccccc1	5420967	DBOBDMZHSHKLSJ-UHFFFAOYSA-N	194.259	1.520	0	50	ADAA	
C[C@H](NC(=O)C1CCC1)[C@@H]1CCCO1	12383248	ARJGGEBMIWOUIW-WPRPVWTQSA-N	197.278	1.470	0	50	ADAA	
CCOC(=O)CN1CCCC[C@H]1C	14193885	FLODPSSPYSXGSF-SECBINFHSA-N	185.267	1.424	0	50	ADAA	
Cc1ccc(NC(=O)C(=O)O)c(C)c1	15416892	UMMCXMRHZHUXPU-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	in-vitro
C1CC(C2CCOCC2)CCN1	15442092	RALDDGVJYRQRSJ-UHFFFAOYSA-N	169.268	1.413	0	50	ADAA	
COC(Cc1ccccc1N)OC	22012604	KHUGROZNSAYXAF-UHFFFAOYSA-N	181.235	1.430	0	50	ADAA	in-vitro
Cc1ccsc1[C@@H](CN)N(C)C	23094156	XSHCJTMLKPDFJK-MRVPVSSYSA-N	184.308	1.618	0	50	ADAA	in-vitro
CC1(C)C(=O)Nc2ccc(N)cc21	32006870	QYJOWWRUCCAUHW-UHFFFAOYSA-N	176.219	1.499	0	50	ADAA	
O=C1Cc2coc3cc(O)cc(c23)O1	32919539	YGLXNDOUGBEARL-UHFFFAOYSA-N	190.154	1.600	0	50	ADAA	
Cc1ccc2oc(CN)nc2c1	34924839	CAMYACYQXPBFRW-UHFFFAOYSA-N	162.192	1.595	0	50	ADAA	
O=C(O)c1nc(C(F)(F)F)c[nH]1	39132752	UDZUPOZUVYNZMM-UHFFFAOYSA-N	180.085	1.127	0	50	ADAA	
CC[C@@]1(C)C=NN=C1C	45070235	HZZSZZGBGFCJPG-ZETCQYMHSA-N	124.187	1.863	0	50	ADAA	
CC(C)CC(CC(=O)O)CC(=O)O	49588169	UATSLDZQNXAKMA-UHFFFAOYSA-N	188.223	1.598	0	50	ADAA	in-vitro
COc1ccc(O)c(C(C)(C)O)c1	59201645	RLEJURMONFBYGB-UHFFFAOYSA-N	182.219	1.628	0	50	ADAA	
CNC(=O)c1cc(F)c(C=O)c(F)c1	117188866	MZHDMPFPVYDUQZ-UHFFFAOYSA-N	199.156	1.137	0	50	ADAA	
CN(C)c1ccc(C#N)cc1C=O	146346964	SWNJUFXEMPKNPP-UHFFFAOYSA-N	174.203	1.437	0	50	ADAA	in-vitro
NC(=O)/C=C\c1ccc(F)cc1F	148070179	NXKGMKYVIPCNBR-RQOWECAXSA-N	183.157	1.463	0	50	ADAA	
Cn1cc(-c2ccc(CO)cc2)cn1	204152798	OZHBCHUQJZYPID-UHFFFAOYSA-N	188.230	1.579	0	50	ADAA	
CC(C)c1conc1C=O	257856111	TZMJCKCPBCJGTL-UHFFFAOYSA-N	139.154	1.611	0	50	ADAA	
Cn1nc2cc(C=O)ccc2c1C=O	616567978	QKWPRHUYVYFVMV-UHFFFAOYSA-N	188.186	1.198	0	50	ADAA	
CC(=O)[C@@H]1COc2ccc(F)cc2C1	675063696	KWIZUKLIJRLEDD-VIFPVBQESA-N	194.205	1.966	0	50	ADAA	
CCOC(=O)CC(=O)c1ccoc1	120372	OVPIQFGJQAQWAJ-UHFFFAOYSA-N	182.175	1.416	0	50	ADAA	in-vitro
CC(=O)c1ccco1	157401	IEMMBWWQXVXBEU-UHFFFAOYSA-N	110.112	1.482	0	50	ADAA	endogenous,in-man
Oc1ccc[n+](-c2ccccc2)c1	333797	MPCCSJIXMCDZEP-UHFFFAOYSA-O	172.207	1.669	0	50	ADAA	
Cc1ccc(NC=O)cc1C	394255	HTZTYVPIUUJGKI-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	in-vitro
COc1ccc2c(C=O)cn(C)c2c1	1235082	WRHNJAIUBFJMEM-UHFFFAOYSA-N	189.214	1.999	0	50	ADAA	in-vitro
CCNCc1ccncc1	1760653	ZBAMQLFFVBPAOX-UHFFFAOYSA-N	136.198	1.191	0	50	ADAA	in-vitro
CCc1nccnc1C(C)=O	1850550	PPJSYGVFDJEMRP-UHFFFAOYSA-N	150.181	1.242	0	50	ADAA	endogenous,in-man
O=Cc1ccnc(Br)c1	2525800	RTWLIQFKXMWEJY-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
C[S@@](=O)c1ccc(O)cc1	4015385	ZCQSJUGIZGMDDA-JTQLQIEISA-N	156.206	1.130	0	50	ADAA	in-vitro
Nc1cc(-c2cccs2)n[nH]1	4692796	TXSOLYKLZBJHFF-UHFFFAOYSA-N	165.221	1.720	0	50	ADAA	in-vitro
CC(=O)NCc1ccccc1Cl	5726194	TZBRNIWZOAPBHV-UHFFFAOYSA-N	183.638	1.976	0	50	ADAA	in-vitro
O=Cc1cncc(F)c1	8698169	FEPXZFGQVDIXMZ-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
COC(=O)c1cc(C(C)(C)C)no1	12404680	FFPAIQCUBUFABI-UHFFFAOYSA-N	183.207	1.759	0	50	ADAA	in-vitro
O=c1[nH]c(C2CC2)nc2ccccc12	13464868	YXPNOKUONQBBIE-UHFFFAOYSA-N	186.214	1.801	0	50	ADAA	in-vitro
Nc1ccccc1-c1cncnc1	16947473	NVINBAORPLURBA-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	
COC(=O)Cn1ccc2cccnc21	19702711	BOKGUZZEEWDHPT-UHFFFAOYSA-N	190.202	1.209	0	50	ADAA	in-vitro
CCN(CC)[C@@H](CN)c1ccco1	19735623	XIBTZZUXZNNSTP-VIFPVBQESA-N	182.267	1.621	0	50	ADAA	in-vitro
OC/C=C/c1cccnc1	22066196	RSFCHWDTMRVOJD-DUXPYHPUSA-N	135.166	1.087	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)c2ccccc2[S@@]1=O	32191496	UBTQFXYAEHTTCH-UHLUBPPHSA-N	194.255	1.769	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@@H](C)C1=O	32219661	RYLWOWNENNPXNW-RNFRBKRXSA-N	170.208	1.165	0	50	ADAA	
CCOC(=O)c1ccnnc1Cl	34316820	UAEJFCPXIREEHM-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
Cc1cccc(-n2nccc2N)c1	37245399	QUWLPZXBLNPSAC-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	
O=c1cc[nH]c(C(F)(F)F)c1	40434398	LKHCWMQMRXAPHX-UHFFFAOYSA-N	163.098	1.394	0	50	ADAA	in-vitro
NNc1ccc(C(F)(F)F)nc1	40435346	KLLXIDZXMUALHC-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
CCOC(=O)c1coc(C2CC2)n1	44699994	ZKSHYKWYYPNWMQ-UHFFFAOYSA-N	181.191	1.729	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@@H]1c1ccc(O)cc1	62494865	SFPUQNBJRXMDHF-BDAKNGLRSA-N	178.187	1.580	0	50	ADAA	in-vitro
O=c1cc(F)[nH]cc1Br	79066756	WUPUOPURCOQBJW-UHFFFAOYSA-N	191.987	1.277	0	50	ADAA	
C[S@](=N)(=O)c1ccccc1	100026415	YFYIDTVGWCYSEO-JTQLQIEISA-N	155.222	1.722	0	50	ADAA	in-vitro
C1=C[C@H]2C[C@H]1[C@@H]1CNC[C@H]12	226640836	CJMPQJDYEONFGO-JBDRJPRFSA-N	135.210	1.028	0	50	ADAA	
CC(C)[C@@H](N)C1(CO)CC=CC1	307187545	WBHWRRUSKKWWGX-SECBINFHSA-N	169.268	1.298	0	50	ADAA	
C1CCN([C@@H]2CC[C@@H]3CNC[C@H]32)CC1	307711921	VNSBXTWZTXJDBC-IJLUTSLNSA-N	194.322	1.470	0	50	ADAA	
O=C(O)[C@@]12CCC[C@H]1C2(F)F	1772715702	SRBHXVYJADAQOA-INEUFUBQSA-N	162.135	1.506	0	50	ADAA	
CC(C)(C)[C@]1(CO)CCNC1	1772716946	IERFMUMWJFAQMJ-SECBINFHSA-N	157.257	1.005	0	50	ADAA	
C[C@@H]1C(=O)NC(=O)N1c1ccccc1	78217	ZCAXVIHEALTJJY-SSDOTTSWSA-N	190.202	1.131	0	50	ADAA	in-vitro
CCC(=O)c1ccc(O)c(C)c1O	155799	VSJSCDVYCXQGAX-UHFFFAOYSA-N	180.203	1.999	0	50	ADAA	
Cc1ccc(C(N)=O)c(Cl)n1	166508	QFRWKKWOCPTEKS-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	in-vitro
Cc1cc(C)c(-n2cnnn2)c(C)c1	270441	OAHZGBQVTKRBNI-UHFFFAOYSA-N	188.234	1.588	0	50	ADAA	
Nc1cc(O)ccc1Cl	404165	FWUALUHYKLDYAN-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
COC(=O)[C@@]12CC[C@@H](CC1=O)C2(C)C	1631823	RVNZADBGUKKLTO-WRWORJQWSA-N	196.246	1.555	0	50	ADAA	
C1CCN(CCC2CCNCC2)C1	1655610	LLCRHLSCWWMNEC-UHFFFAOYSA-N	182.311	1.472	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)cc1F	2506733	YQUHULOBTDYMAG-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	
NCCC(F)(F)Br	2560309	LTBZTJKJSRHMLW-UHFFFAOYSA-N	173.988	1.323	0	50	ADAA	
C[C@@](N)(Cc1ccccc1)C(=O)O	8076086	HYOWVAAEQCNGLE-SNVBAGLBSA-N	179.219	1.031	0	50	ADAA	in-man
O=c1cccc(Br)[nH]1	8698198	VOMMPWVMVDGZEM-UHFFFAOYSA-N	173.997	1.137	0	50	ADAA	in-vitro
CCCCn1ccnc1C	13144613	WHLZPGRDRYCVRQ-UHFFFAOYSA-N	138.214	1.992	0	50	ADAA	
CCOC(=O)c1cc(CC)nn1C	14985130	LDRIQRYSIQKISI-UHFFFAOYSA-N	182.223	1.159	0	50	ADAA	in-vitro
Nc1ccc(Cl)c2cn[nH]c12	14985738	ZKJOFZAKOCJTDQ-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
O=Cc1cccc2nonc12	19088483	YBBRQAXNTWMMFZ-UHFFFAOYSA-N	148.121	1.035	0	50	ADAA	in-vitro
N[C@@H](CO)Cc1cccc(Cl)c1	20268038	DDOXQIODUSXROP-SECBINFHSA-N	185.654	1.202	0	50	ADAA	
Fc1cccc(COC2CNC2)c1	34928821	TUWBGMULNBNBPE-UHFFFAOYSA-N	181.210	1.314	0	50	ADAA	
C=Cc1cnc(Cl)nc1	35569413	LOMHPDKAIATDPF-UHFFFAOYSA-N	140.573	1.773	0	50	ADAA	
O=CNc1ccccc1F	39296199	FIHZPTWOTZIPHS-UHFFFAOYSA-N	139.129	1.394	0	50	ADAA	
CON(C)C(=O)c1ccc(C)nc1	40047659	FCAXSTPYTWGTPQ-UHFFFAOYSA-N	180.207	1.023	0	50	ADAA	
C[C@@H]1C[C@@H](Oc2ccccc2)C(=O)O1	71773648	ZRBXKBKAFHUKEJ-PSASIEDQSA-N	192.214	1.769	0	50	ADAA	
CC(C)(O)c1nccs1	71791762	MWGMIUFKOSHPDB-UHFFFAOYSA-N	143.211	1.371	0	50	ADAA	in-vitro
Cc1c(Cl)c[nH]c(=O)c1Cl	75629644	JAPMAUWJQXMIIC-UHFFFAOYSA-N	178.018	1.990	0	50	ADAA	in-vitro
O=C1Cc2c(Cl)ccc(F)c2N1	86569804	DBVZGOGXVMBGMJ-UHFFFAOYSA-N	185.585	1.974	0	50	ADAA	
Cn1ccc2sc(CO)cc21	166289922	CEDDXRUTYYFMMH-UHFFFAOYSA-N	167.233	1.732	0	50	ADAA	
O=Cc1cc(F)nc(OC(F)F)c1	263624288	OZRQWALLMHQXTK-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CC1(C)C[C@H]1C(=O)Nc1nncs1	306926058	OSXHJKKOJOCKHK-YFKPBYRVSA-N	197.263	1.523	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@@H](C)[C@@H](OC)C1(C)C	952882340	VCBBRNJJDQLGGB-SZEHBUNVSA-N	197.278	1.348	0	50	ADAA	
C=CC(=O)N[C@H](C)CC1CCOCC1	1875366526	SIMBUXIFKHOKQC-SECBINFHSA-N	197.278	1.494	0	50	ADAA	
CC(=O)N1CCc2cc(N)ccc21	80838	WSDUFDGEYKOQRT-UHFFFAOYSA-N	176.219	1.178	0	50	ADAA	in-vitro
Nc1cnc(Cl)cc1Cl	330804	FBGVTWONYOCYGA-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)C(C)C	1690966	XCLDSQRVMMXWMS-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	in-vitro
C/C=C/OC	2386353	QHMVQKOXILNZQR-ONEGZZNKSA-N	72.107	1.166	0	50	ADAA	
Fc1ccc(OC2CCNCC2)cc1	2513139	QUPXFCLFBNUVGX-UHFFFAOYSA-N	195.237	1.957	0	50	ADAA	in-vitro
Oc1cccc(CN2CCCC2)c1	4477519	LHXZWASTUWHFBT-UHFFFAOYSA-N	177.247	1.988	0	50	ADAA	
CSCCCC(=O)O	6019705	VDSUAILXEZKWIZ-UHFFFAOYSA-N	134.200	1.214	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)C(F)(F)F	6844444	OCJKUQIPRNZDTK-UHFFFAOYSA-N	184.113	1.071	0	50	ADAA	in-vitro
O=c1ccc(Cl)c[nH]1	8698076	SZFUWUOHDRMCKD-UHFFFAOYSA-N	129.546	1.028	0	50	ADAA	in-vitro
NCc1cc(-c2ccc(F)cc2)on1	11920178	WQLAWLKPAPOQLF-UHFFFAOYSA-N	192.193	1.939	0	50	ADAA	
CCOC(=O)c1nc(C)[nH]c1C	13283612	YPOXNCMNUICELH-UHFFFAOYSA-N	168.196	1.203	0	50	ADAA	in-vitro
O[C@@H]1CCCC[C@H]1F	14628864	LMYKFDDTPIOYQV-PHDIDXHHSA-N	118.151	1.259	0	50	ADAA	in-vitro
O=Cc1[nH]nc2ccccc12	14909878	VXOSGHMXAYBBBB-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	
C[C@H](O)CC(F)(F)F	16082634	MZYWEUWEIXJBPQ-VKHMYHEASA-N	128.093	1.320	0	50	ADAA	in-vitro
C[C@@H](N)c1nc(-c2ccncc2)no1	19089591	QGJJFECXVDIPCW-ZCFIWIBFSA-N	190.206	1.151	0	50	ADAA	
NC(=S)c1c[nH]c2ccccc12	19726660	PPWNZMJWESSLGE-UHFFFAOYSA-N	176.244	1.802	0	50	ADAA	in-vitro
O=C1NCCC12CCCCC2	21303263	UYZFAPXBVNFJFD-UHFFFAOYSA-N	153.225	1.457	0	50	ADAA	
Cc1cccc(C2(O)CCNCC2)c1	32919508	DDGOHIWHCKUFKW-UHFFFAOYSA-N	191.274	1.566	0	50	ADAA	in-vitro
CC(C)(C(=O)O)c1ccc(N)cc1	34741430	NYMSWDCXXWVJRI-UHFFFAOYSA-N	179.219	1.631	0	50	ADAA	in-vitro
O=C(O)/C=C/[C@@H]1CCC=CO1	44201213	ORHVMQYLGLOLHN-KPJROHGDSA-N	154.165	1.320	0	50	ADAA	
CC(C)n1ccc(CC(=O)O)n1	68576250	ZFOZATJOXAYSNN-UHFFFAOYSA-N	168.196	1.091	0	50	ADAA	in-vitro
COc1cc(F)c(C(=O)O)cc1F	83256084	RQVYGORJRNFUOO-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
[O-][n+]1ccc(C(F)(F)F)cc1Cl	118152829	PPXDPRCUEAXEIF-UHFFFAOYSA-N	197.543	1.992	0	50	ADAA	
CC(C)OC(=O)c1csc(N)n1	200284562	KVUIUGKJMDHXLF-UHFFFAOYSA-N	186.236	1.291	0	50	ADAA	
Nc1nccc(CO)c1C(F)(F)F	238698961	ZTFFUPJXFZDSBG-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
CC(C)NC(=O)[C@@H]1C[C@H]2CC[C@H]1C2	244132355	ULFVLHWVIRHDNV-LPEHRKFASA-N	181.279	1.947	0	50	ADAA	
CO[C@@H]1CCNC(C)(C)C1	259083015	PMZJAEOJSGRCHA-SSDOTTSWSA-N	143.230	1.163	0	50	ADAA	
N[C@H](N=O)c1cc(F)cc(F)c1	957648703	QUSVQDNMJREOTB-SSDOTTSWSA-N	172.134	1.689	0	50	ADAA	
CNC(=O)c1cnc(C(C)(C)C)[nH]1	1875280193	ZCXJIPPRWXGGHW-UHFFFAOYSA-N	181.239	1.067	0	50	ADAA	
Cc1ccc(N)c(F)c1	389592	ZQEXBVHABAJPHJ-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
Fc1cc(F)c2nn[nH]c2c1	1678906	WWDQELZQQFCUOG-UHFFFAOYSA-N	155.107	1.236	0	50	ADAA	in-vitro
O=C1N[C@]23CC=CC[C@]12CCCC3	1711480	FIOCGJCOBITCLG-QWRGUYRKSA-N	177.247	1.765	0	50	ADAA	
COc1ncc(C(=O)O)cc1Cl	2539938	FUBFUAARMGZWPE-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C[C@@H](c1ccco1)n1nccc1N	4575256	ZAJNESYURABECT-ZETCQYMHSA-N	177.207	1.668	0	50	ADAA	
Oc1c2c(nc3ccccc13)OCC2	5323752	IIRMFJWKJCSXFP-UHFFFAOYSA-N	187.198	1.875	0	50	ADAA	
Cc1nc(Cl)nc(Cl)c1N	11804337	FDMMHWIFYCXEOF-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
Nc1nnc(C(F)(F)F)s1	17045419	LTEUXHSAYOSFGQ-UHFFFAOYSA-N	169.131	1.139	0	50	ADAA	in-vitro
Nc1ccncc1Br	19015182	DDQYSZWFFXOXER-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)CC1(F)F	34347220	HLFLYOQLHYYNLT-SCSAIBSYSA-N	136.097	1.116	0	50	ADAA	in-vitro
NC(=O)CCSc1ccccc1N	36925752	SNUPICSZLGBGEO-UHFFFAOYSA-N	196.275	1.236	0	50	ADAA	in-vitro
Fc1cccc(-c2nc[nH]n2)c1	62718983	RFFDELXTQCRWKB-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
CC[C@H]1NC=NC=C1Br	97756650	SATOWWCSWKAUNO-ZCFIWIBFSA-N	189.056	1.633	0	50	ADAA	
CN(C)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	104531511	XIKNNMKCXVWVTK-IWDIQUIJSA-N	195.306	1.632	0	50	ADAA	
CCOc1cccc(OC)c1O	139398366	NHPYZDWJKMTYLZ-UHFFFAOYSA-N	168.192	1.800	0	50	ADAA	
COc1cc(N)c2ccccc2n1	168676384	JTBXQKFAGCXUGI-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
O=Cc1ccnc(C(F)(F)F)c1O	238715840	QAHLYCFWAHUTGM-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
CC(C)(C)n1nc(CN)cc1C1CC1	257827627	IACMXPUYCYOSAT-UHFFFAOYSA-N	193.294	1.974	0	50	ADAA	
Fc1cnc(N[C@H]2CC[C@@H](F)C2)nc1	306622455	CUQSFYOJIQZEEY-SVRRBLITSA-N	199.204	1.918	0	50	ADAA	
NC(=O)C1=Cc2cc(F)ccc2OC1	336361392	UMUNNEBWPOEICM-UHFFFAOYSA-N	193.177	1.087	0	50	ADAA	
O=C1CCCC[C@]2(C(=O)O)CCCN12	409434515	XNOWUQASBFMFRQ-SNVBAGLBSA-N	197.234	1.006	0	50	ADAA	
CCOC(=O)/C=C/c1ncccc1F	575442704	KEUSREIRCXGIRL-AATRIKPKSA-N	195.193	1.797	0	50	ADAA	
CC(=O)N[C@@](C)(CC(=O)O)C(C)C	648341591	WLGZPWLKVMHOGR-VIFPVBQESA-N	187.239	1.012	0	50	ADAA	
C[C@H]1CNC(C)(C)[C@@H](C(F)(F)F)O1	958720299	GXBNOKHBTCGDRO-WDSKDSINSA-N	197.200	1.704	0	50	ADAA	
CCC(=O)c1c(O)cc(O)cc1O	1454	PTHLEKANMPKYDB-UHFFFAOYSA-N	182.175	1.396	0	50	ADAA	biogenic,world
COc1ccc(CC(=O)O)cc1	157067	NRPFNQUDKRYCNX-UHFFFAOYSA-N	166.176	1.322	0	50	ADAA	endogenous,in-man
CCOC(=O)[C@H]1C[C@H]1C	164520	JWYSLVLBKXDZCW-RITPCOANSA-N	128.171	1.206	0	50	ADAA	in-vitro
Cc1cccn2ccnc12	170147	BJZAXTJBEBNEDL-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	
O=COCCc1ccccc1	1597267	IKDIJXDZEYHZSD-UHFFFAOYSA-N	150.177	1.402	0	50	ADAA	endogenous,in-man
COc1ccccc1[C@@H]1O[C@H]1C(=O)O	1702954	YGWHNUMBAAAKPS-DTWKUNHWSA-N	194.186	1.220	0	50	ADAA	
COc1cc(C)c(C(=O)O)cc1OC	2143648	PRPBPUNVOHTNDA-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	
Fc1cc(Cl)ccn1	2526715	GNJKJKBURMCLOR-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
CCOc1ccc(O)c(C=O)c1	3887940	HXCVPMBZBRPZLX-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	in-vitro
CC(C)NCc1ccc2c(c1)OCO2	4685505	WHKUSTNUIKQFLL-UHFFFAOYSA-N	193.246	1.913	0	50	ADAA	in-vitro
CCOC(=O)/C=C/N(CC)CC	5845547	ANTPVARYELNKNQ-BQYQJAHWSA-N	171.240	1.405	0	50	ADAA	
NC[C@H]1CCN(C2CCCCC2)C1	11891227	SIQRKOMGBAVKOH-SNVBAGLBSA-N	182.311	1.600	0	50	ADAA	
O=C1OCC/C1=C\c1ccccc1O	12341333	NAWZWOWKPOCQIM-VQHVLOKHSA-N	190.198	1.723	0	50	ADAA	
Fc1cc(F)c2cn[nH]c2c1	14983967	IVIBUEIPYSZJAI-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
CN(C)[C@H](CN)c1ccccc1F	19391532	SHXWXJULVODFTN-SNVBAGLBSA-N	182.242	1.387	0	50	ADAA	in-vitro
CNc1cc(Cl)ccn1	21303251	KCMQNXMUEQVQBM-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
CC(C)c1cccc2c1NC(=O)C2=O	22218448	XWJSENVAAAAHBN-UHFFFAOYSA-N	189.214	1.945	0	50	ADAA	
COc1nc(Cl)ncc1Cl	30677903	FNXVYHFDDCNERP-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	in-vitro
CCc1csc(C(=O)O)n1	32005795	GHICAGCEAUSFFV-UHFFFAOYSA-N	157.194	1.404	0	50	ADAA	
CCc1nccn1[C@H](C)CC(=O)O	32917829	AQIAIZXWTVWAMO-SSDOTTSWSA-N	182.223	1.481	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H](C(F)(F)F)NC1	36855389	DGKCYZIRPSURQY-RFZPGFLSSA-N	197.156	1.002	0	50	ADAA	
FC(F)(F)c1[nH]nc2c1COCC2	43463734	AWSUGGOWOZTHGT-UHFFFAOYSA-N	192.140	1.501	0	50	ADAA	in-vitro
CN1CCOc2ccc(F)cc21	62498547	YWVQRAMUUJKKBA-UHFFFAOYSA-N	167.183	1.654	0	50	ADAA	
CN(C)c1cccc(CCO)c1	75856857	VIISSTVGKYVFKS-UHFFFAOYSA-N	165.236	1.287	0	50	ADAA	
CC(=O)C1CN(C(=O)OC(C)(C)C)C1	82911858	KRFZYPWUCOYOML-UHFFFAOYSA-N	199.250	1.442	0	50	ADAA	in-vitro
CCOC[C@H]1CCCC1=O	86527523	PVOKJPVRKSCABZ-SSDOTTSWSA-N	142.198	1.392	0	50	ADAA	in-vitro
O=C1C[C@@H]2CC(C(=O)O)C[C@H]2C1	95835639	GUZWCFVVOIQQDV-WDSKDSINSA-N	168.192	1.076	0	50	ADAA	in-vitro
CN(C)[C@@H]1CCC=CCC[C@@H]1O	214698792	PCYULBQAZMOGHN-ZJUUUORDSA-N	169.268	1.408	0	50	ADAA	
COc1ccccc1[C@@H](CO)OC	218777608	MOZNIHNPJZRBMC-SNVBAGLBSA-N	182.219	1.375	0	50	ADAA	
CO[C@@H](CO)C1CCCCC1	258512649	LNALEAXSEZHKAD-VIFPVBQESA-N	158.241	1.574	0	50	ADAA	
CC1(C)OB(O)c2cc(Cl)ccc21	1857787067	CCQFTJYCICJPSM-UHFFFAOYSA-N	196.442	1.293	0	50	ADAA	
CC(=O)Nc1ccccn1	333928	QROKOTBWFZITJZ-UHFFFAOYSA-N	136.154	1.040	0	50	ADAA	in-vitro
CCC(=O)Nc1cc(N)ccc1C	338084	PCPHNZHVBNIIAM-UHFFFAOYSA-N	178.235	1.926	0	50	ADAA	in-vitro
O=C1CC[C@@H]2CCCC[C@H]2N1	399457	OBSYXAXPUGVQSN-JGVFFNPUSA-N	153.225	1.455	0	50	ADAA	
CC[C@@H](C)c1nccnc1OC	407077	QMQDJVIJVPEQHE-SSDOTTSWSA-N	166.224	1.999	0	50	ADAA	endogenous,in-man
c1cncc(CC2CCNCC2)c1	2513147	KKZYSWQNXOXYBD-UHFFFAOYSA-N	176.263	1.624	0	50	ADAA	in-vitro
Cn1ncc2cc(N)ccc21	2513359	PYOFNPHTKBSXOM-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	
O=C(O)CCc1ccc(S)cc1	2528029	YQWPHBFLHAJVCG-UHFFFAOYSA-N	182.244	1.993	0	50	ADAA	in-vitro
C1CC[C@H]([C@H]2CCCO2)NC1	2534022	PJAGHHVZXCREQH-RKDXNWHRSA-N	155.241	1.308	0	50	ADAA	in-vitro
Cc1cc(F)ccn1	2598989	LEJYGRVERQVBLB-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
Cc1cn(C)c(Br)n1	4352758	JKVMBWITGAWCIG-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
Cc1ccccc1NC(=O)CCN	8732980	PSQUNFLUKZJFHW-UHFFFAOYSA-N	178.235	1.282	0	50	ADAA	in-vitro
O=C1OC[C@@H]2C[C@]12c1ccc(F)cc1	12137237	MEGHXTJNUVAMGQ-GZMMTYOYSA-N	192.189	1.640	0	50	ADAA	
CCCCc1c(O)nc(C)nc1O	12652968	XXRJTAFWNLQUCI-UHFFFAOYSA-N	182.223	1.539	0	50	ADAA	
COc1ccc(C(N)=O)cc1C	14291992	KXWRQYVEKWWYHO-UHFFFAOYSA-N	165.192	1.103	0	50	ADAA	
NCc1noc(C2CCCC2)n1	19090789	MQJDVQQPQSXGDZ-UHFFFAOYSA-N	167.212	1.186	0	50	ADAA	in-vitro
NC[C@H](c1ccco1)N1CCCC1	19230089	UYQVLFHSKHZNKC-SECBINFHSA-N	180.251	1.375	0	50	ADAA	in-vitro
C[C@H](c1ccncc1)N1CCNCC1	22939583	NGAAVRLUIZDMQZ-SNVBAGLBSA-N	191.278	1.048	0	50	ADAA	in-vitro
CNc1nc(C)ccc1N	39051309	IOZCGIPHFGISTM-UHFFFAOYSA-N	137.186	1.014	0	50	ADAA	
CC(=O)[C@H]1C[C@@H](C(C)C)CC1=O	43763634	XTJOBPYMNBWTGL-RKDXNWHRSA-N	168.236	1.827	0	50	ADAA	
Cn1cc(C=O)c(C(F)(F)F)n1	44831892	QNEXGLZIJJETOO-UHFFFAOYSA-N	178.113	1.251	0	50	ADAA	in-vitro
O=C1C[C@]23C=CC=C[C@@H]2C=C[C@H]3N1	45027820	LLXNUZFUAZIIRA-FXPVBKGRSA-N	173.215	1.173	0	50	ADAA	
Cc1c(F)cc(C(N)=O)cc1F	115009463	JSHXJGIZQYVZRN-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
Nc1c(F)cc(F)c(O)c1F	145847152	JRJOEUOVPLIHLU-UHFFFAOYSA-N	163.098	1.392	0	50	ADAA	
NC(=O)c1ccc(C2CC2)cc1F	149112986	DGIBGBWRVVUVCZ-UHFFFAOYSA-N	179.194	1.802	0	50	ADAA	
Nc1ccccc1[C@H]1CCC(=O)N1	238648581	ZRRVAXUTFPSOTD-SECBINFHSA-N	176.219	1.220	0	50	ADAA	
COC[C@]12[C@H]3CCC[C@@H]1[C@@H]32	247889647	SQKGDWUALMQYPJ-OJOKCITNSA-N	138.210	1.679	0	50	ADAA	
COc1ccccc1CC(=O)O	391189	IVEWTCACRDEAOB-UHFFFAOYSA-N	166.176	1.322	0	50	ADAA	in-vitro
Cc1ccc(CN)o1	395597	YSEAGSCGERFGBL-UHFFFAOYSA-N	111.144	1.047	0	50	ADAA	in-vitro
Cc1cnc(N)nc1Cl	408844	UDBZUFZWXJJBAL-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(C)[nH]1	3125901	VDVWTJFVFQVCFN-UHFFFAOYSA-N	139.154	1.330	0	50	ADAA	in-vitro
Cc1n[nH]c2c1C(=O)CC(C)(C)C2	5125997	HPTQHXKWSUVNNR-UHFFFAOYSA-N	178.235	1.873	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)[C@@H](C)N)c(F)c1	19093293	XGYLFDYWWCUFGE-SSDOTTSWSA-N	196.225	1.420	0	50	ADAA	in-vitro
Nc1nnc(C2CCCC2)o1	19282771	ZMMAKUGJTOHVRG-UHFFFAOYSA-N	153.185	1.309	0	50	ADAA	in-vitro
CCNCCCN1CCCCCC1	19736958	XWHMZYAYEFBPJQ-UHFFFAOYSA-N	184.327	1.862	0	50	ADAA	in-vitro
COC(=O)c1cc(O)ccc1C	21303519	XRTIUIMAICRVLI-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
Nc1ccc2cncnc2c1	29544518	JBFKTGKPNDZSPY-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
COc1cccc(OCCN(C)C)c1	34180241	ALBHGNDBXQFJOL-UHFFFAOYSA-N	195.262	1.636	0	50	ADAA	
COC(=O)CN(C)C1CCCC1	37022455	NLSRFHJDTSQIMG-UHFFFAOYSA-N	171.240	1.034	0	50	ADAA	
CC(=O)Nc1c(C)cc(C)cc1N	40545745	JVCKFHPTCHXZDD-UHFFFAOYSA-N	178.235	1.844	0	50	ADAA	
O=C(O)c1nc2ccncc2s1	75852057	HNHHPCKKEOPKNX-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
COC(=O)C1[C@@H]2CCCC[C@@H]12	100096261	MSAQFZVACWBUBX-RNFRBKRXSA-N	154.209	1.596	0	50	ADAA	in-vitro
Cn1nc(-c2ccccc2)cc1O	100151013	NRFHROYGWWFLKU-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	
CCCN[C@H]1C(=O)Nc2ccccc21	100643036	IYBZFUAHHZTKDG-SNVBAGLBSA-N	190.246	1.679	0	50	ADAA	
Cc1cc(C2CC2)[nH]c(=O)c1CN	116871370	AWQYPAVOIYFYRY-UHFFFAOYSA-N	178.235	1.019	0	50	ADAA	
OCc1cc(Cl)cc(Cl)n1	156750341	BFCUWOVHOAODGT-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	
CC[C@H]1CNC[C@@H]1N1CCC(C)CC1	160936382	RRFJRMMQCHOATH-RYUDHWBXSA-N	196.338	1.716	0	50	ADAA	
CC(C)(C)[C@H](N)CCCC(=O)O	259112791	BNDBMPOAOAFGTQ-SSDOTTSWSA-N	173.256	1.615	0	50	ADAA	
N[C@@H](CCNC1CC1)C(F)(F)F	675081320	ABPGFVXAWSCKPY-LURJTMIESA-N	182.189	1.018	0	50	ADAA	
COC(=O)[C@H]1C[N@]1C1CCCCC1	1857525975	WJRLJFQKMXKRNE-MWLCHTKSSA-N	183.251	1.176	0	50	ADAA	
O=C(O)Cc1ccc(F)cc1	83802	MGKPFALCNDRSQD-UHFFFAOYSA-N	154.140	1.453	0	50	ADAA	in-vitro
CCc1nc(C)ccc1OCC(=O)O	182201	MTXHAAUHPXVFAW-UHFFFAOYSA-N	195.218	1.416	0	50	ADAA	
Cc1c(O)ccc(O)c1C	388613	BXJGUBZTZWCMEX-UHFFFAOYSA-N	138.166	1.715	0	50	ADAA	in-vitro
CCc1cnc(C)c(C)n1	2018675	CIBKSMZEVHTQLG-UHFFFAOYSA-N	136.198	1.656	0	50	ADAA	endogenous,in-man
CC(C)C[C@@H](C)N	2041095	UNBMPKNTYKDYCG-ZCFIWIBFSA-N	101.193	1.380	0	50	ADAA	in-vivo
Sc1nnc2ccccn12	2510522	ZQMDNIPQCWNIMG-UHFFFAOYSA-N	151.194	1.018	0	50	ADAA	in-vitro
Cc1c(Cl)cnn1[C@@H](C)C(=O)O	2731867	GTNFPPNAZPLJKR-YFKPBYRVSA-N	188.614	1.491	0	50	ADAA	
CCCCNC(=O)[C@@H]1CCCC1=O	3075358	BYAAQKZIHBYGOW-MRVPVSSYSA-N	183.251	1.272	0	50	ADAA	
CN[C@@H](C)c1ccc2c(c1)OCCO2	4125500	MXSHFGAZNKNPHP-QMMMGPOBSA-N	193.246	1.738	0	50	ADAA	
Cc1cc(C)c(O)c(C=O)c1	4520797	DSXKMMAQDSAZAC-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
O=C(O)c1c(O)ccc(F)c1F	16158088	XQQZVFHVBKZXBK-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
O=C1OC2C[C@@H]3CC1C[C@H](C2)C3	18067626	ZSCDRSWJZRRPGN-QPIHLSAKSA-N	166.220	1.738	0	50	ADAA	in-vitro
O=C(O)c1cnc2c(c1)CCCC2	20442001	CGCBJIIKIYQYAQ-UHFFFAOYSA-N	177.203	1.659	0	50	ADAA	in-vitro
CC(C)CNCc1nccs1	22861900	BHSRMJOAVCEUDM-UHFFFAOYSA-N	170.281	1.889	0	50	ADAA	
O=c1ccc(-c2ccccc2O)n[nH]1	25724472	ITUVPRZRSCWUPA-UHFFFAOYSA-N	188.186	1.143	0	50	ADAA	
CCCCSCCCN	35160099	FXIXKBWZQPKQLB-UHFFFAOYSA-N	147.287	1.869	0	50	ADAA	
NC(=O)CCOc1ccccc1F	37387407	XQWIYWLOPNHIQW-UHFFFAOYSA-N	183.182	1.080	0	50	ADAA	in-vitro
CCC[C@]1(C(=O)OC)CCCNC1	62870781	HUUTZPCUFMIMEB-JTQLQIEISA-N	185.267	1.329	0	50	ADAA	
C[C@@H]1/C=C\C=C/[C@@H]2NC(=O)[C@H]2/C=C\1	101137863	GTYHSXXHJCAIMA-SBSOUWSWSA-N	175.231	1.419	0	50	ADAA	
COC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	101211212	VZGCCIGVKNJKQR-CIUDSAMLSA-N	168.236	1.986	0	50	ADAA	in-vitro
C1=CCC2(CCNCC2)OC1	147553532	MMAAWFJDWAKTDC-UHFFFAOYSA-N	153.225	1.085	0	50	ADAA	
C[C@H]1CCCCN1c1cc(F)ncn1	149947452	XCYYIUMDKYIIDJ-QMMMGPOBSA-N	195.241	1.995	0	50	ADAA	
Cc1ccc(C2=NN(C)C(=O)C2)o1	157418996	SFEHAGNCUFDSCI-UHFFFAOYSA-N	178.191	1.154	0	50	ADAA	
COC(=O)c1cnn2cc(F)ccc12	250456779	IUKLOOMKIIWBBL-UHFFFAOYSA-N	194.165	1.260	0	50	ADAA	
N[C@@H]1C[C@@H]1c1ccnn1-c1ccccc1	263619749	ULUNAKUGKIQXAL-WDEREUQCSA-N	199.257	1.687	0	50	ADAA	
CCNC(=O)N1CC(CC(F)F)C1	335594580	HNLCICYAJRFPQF-UHFFFAOYSA-N	192.209	1.303	0	50	ADAA	
C1=C[C@@]2(CCCNCC2)OC1	1772716032	JKCMFWXVJLLAJU-SECBINFHSA-N	153.225	1.085	0	50	ADAA	
OCc1ccc2nsnc2c1	158663	XJUBKVSCNJIWMB-UHFFFAOYSA-N	166.205	1.184	0	50	ADAA	in-vitro
[O-][n+]1ccccc1Br	406973	NJCMNBWUKHLGIC-UHFFFAOYSA-N	173.997	1.083	0	50	ADAA	in-vitro
COC(=O)CCC(=O)c1ccccc1	1641690	XVRCVKWYKYJEIG-UHFFFAOYSA-N	192.214	1.823	0	50	ADAA	in-vitro
CC[C@@](C)(O)C1CC1	1646688	SHRBLGWQGLJAOG-SSDOTTSWSA-N	114.188	1.557	0	50	ADAA	
COc1cccc(CC(=O)O)c1OC	1871361	UZULEJNWMHZSGY-UHFFFAOYSA-N	196.202	1.331	0	50	ADAA	in-vitro
O=Cc1ccccc1-n1ccnc1	2563698	LTTDLYLKYXGCBJ-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	
CCOC(=O)C(=O)c1ccccc1C	2574395	JDAUJYBYAJXLIU-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CNC[C@H]1c1ccccc1	4241565	XTJDGOQYFKHEJR-VHSXEESVSA-N	191.230	1.074	0	50	ADAA	
CCOC(=O)Nc1cccc(C)n1	5325907	IKLLPVCVBOXDTE-UHFFFAOYSA-N	180.207	1.958	0	50	ADAA	
CO[C@@H]1CC=CCC1	5998288	WKERHKCHQLXWPY-SSDOTTSWSA-N	112.172	1.742	0	50	ADAA	
C[C@H]1CNC[C@@H](C)S1	6031250	HEFKKYCXFOTNTB-OLQVQODUSA-N	131.244	1.100	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2ccc(O)cc12	16123642	MLWJMEZPVTZSKE-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	in-vitro
O=C(c1ccc(F)cc1)c1ncc[nH]1	16576878	MWVQQKGPQOZKKK-UHFFFAOYSA-N	190.177	1.780	0	50	ADAA	in-vitro
O=Cc1cccn2ccnc12	34596301	NVRSZEFZHMVGRS-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
N[C@@H]1CCCC(F)(F)C1	51971850	VAQNIUDWPOLHBT-RXMQYKEDSA-N	135.157	1.523	0	50	ADAA	in-vitro
O=c1ncc(-c2ccc(O)cc2)c[nH]1	65344502	WYENLWRZEQEGGD-UHFFFAOYSA-N	188.186	1.143	0	50	ADAA	
COc1ccccc1[S@@](C)=O	67801359	KFDMXBDWLHODTQ-NSHDSACASA-N	170.233	1.433	0	50	ADAA	
COC[C@H](N)CC(C)(C)C	86524983	PCTDUTZECMEKPK-SSDOTTSWSA-N	145.246	1.396	0	50	ADAA	
CC(C)(O)C1=NC(C)(C)N([O])C1(C)C	103596106	YXJJGNAHYNJTNP-UHFFFAOYSA-N	199.274	1.374	0	50	ADAA	
CO[C@@H]1[C@@H]2CC[C@@H]3[C@@H]2[C@@H]31	230121551	FHIABXPXLBEDQS-JAJWTYFOSA-N	124.183	1.287	0	50	ADAA	
Nc1ccc(C[C@@H]2CCCNC2)cn1	238640574	YYIXBIFNOMFDOT-VIFPVBQESA-N	191.278	1.206	0	50	ADAA	
Cn1ncc(C(F)(F)F)c1N	686642625	RFIJPVYROTXSEH-UHFFFAOYSA-N	165.118	1.021	0	50	ADAA	
CC(=O)CC(=O)Nc1ccc(C)cc1	226125	MJGLMEMIYDUEHA-UHFFFAOYSA-N	191.230	1.913	0	50	ADAA	
CC(=O)Nc1ccccc1OC(C)=O	369325	UGTVVIHMAMPKJT-UHFFFAOYSA-N	193.202	1.570	0	50	ADAA	
Cc1nn(-c2ccccc2)cc1C=O	383293	CVCOOKQWHMGEDQ-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
CSC(=O)c1ccco1	1850674	ISKUAGFDTRLBHG-UHFFFAOYSA-N	142.179	1.783	0	50	ADAA	endogenous,in-man
C=C/C=C/OC(C)=O	2039494	NMQQBXHZBNUXGJ-SNAWJCMRSA-N	112.128	1.249	0	50	ADAA	in-vitro
Cc1c(C=O)[nH]c(C=O)c1C	2155778	OBJSCIPKJZMQMD-UHFFFAOYSA-N	151.165	1.257	0	50	ADAA	
CC(=O)c1cc(C)ccn1	2387302	HRVQMQWVGKYDCF-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	endogenous,in-man
CC(C)(C)C(=O)Nc1ncccn1	2481397	FDSDCQFFMLXXFA-UHFFFAOYSA-N	179.223	1.461	0	50	ADAA	
CNCc1ncccc1C	2559661	VZRNUXANVNOWMJ-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
CN(C=O)c1ccccc1	3860612	JIKUXBYRTXDNIY-UHFFFAOYSA-N	135.166	1.279	0	50	ADAA	
CCCNC(=S)NCCC	6380223	AUXGIIVHLRLBSG-UHFFFAOYSA-N	160.286	1.271	0	50	ADAA	
Nc1ccc(N2CCCC2)nc1	18217800	PURAXXHYQSQHAA-UHFFFAOYSA-N	163.224	1.264	0	50	ADAA	in-vitro
O=Cc1ccc(-n2ccnn2)cc1	21985709	CUKGVKDSSJVBFD-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
C[C@H]1CCCN(c2nnc(N)s2)C1	33413691	QNJGKWHCNPFPQO-LURJTMIESA-N	198.295	1.357	0	50	ADAA	
C[C@H](N)c1ccsc1	34257191	KXCGQPCMPZULFH-YFKPBYRVSA-N	127.212	1.768	0	50	ADAA	in-vitro
C[C@@H](O)CCNC(=O)OC(C)(C)C	39091112	IDXKPWMYURAXTA-SSDOTTSWSA-N	189.255	1.282	0	50	ADAA	in-vitro
O=C(O)C=C1CCC1	45069327	ACWUGSRELMTOFJ-UHFFFAOYSA-N	112.128	1.181	0	50	ADAA	in-vitro
CCCc1nc([C@@H]2CCCNC2)no1	62256955	MVBZPHXXWRQBLY-MRVPVSSYSA-N	195.266	1.489	0	50	ADAA	
F[C@@H]1CCNCCC1(F)F	110915949	GCOKDTWCUXXFFE-RXMQYKEDSA-N	153.147	1.343	0	50	ADAA	
O=C1C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216395610	SKHIOVIFOWQDMT-VEVYYDQMSA-N	146.189	1.564	0	50	ADAA	
N[C@H]1CCc2ccc3c(c21)CCO3	238566258	CVYMQJCVLWAMMZ-VIFPVBQESA-N	175.231	1.568	0	50	ADAA	
O[C@@H]1[C@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247703156	BECGEIYXMOEHAM-JQVZKDFCSA-N	150.221	1.269	0	50	ADAA	
O=C1C[C@H]2[C@H]3C=C[C@H]4[C@H]2CC(=O)[C@H]4[C@@H]13	247848543	FWEOTUVCRKMCLO-YFWVYGDASA-N	188.226	1.213	0	50	ADAA	
Cc1ccccc1[C@H]1[C@@H]2CNC[C@@H]21	251161430	LXUUNHSVDPTANI-GDNZZTSVSA-N	173.259	1.928	0	50	ADAA	
COc1ccc(C(=O)O)c2[nH]ncc12	257894938	XVCVUMKELZWLLK-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	
C[C@@H]1OCC[C@@H]1NC1CC(F)(F)C1	307103017	ALCCKHPTRYQYOO-XPUUQOCRSA-N	191.221	1.551	0	50	ADAA	
O=C(O)c1c(F)ccc2c1CNCC2	521398466	IGOFZBKTHGDWHV-UHFFFAOYSA-N	195.193	1.170	0	50	ADAA	
O[C@H]1CCC=CCC[C@@H]1N1CCCC1	536953353	GSFMIBVRJQLIMQ-RYUDHWBXSA-N	195.306	1.942	0	50	ADAA	
COC(=O)c1ccnn1C(F)F	594899331	DKPZJVHEOVEYLN-UHFFFAOYSA-N	176.122	1.065	0	50	ADAA	
CCC[C@H](N)[C@]1(O)CCCSC1	958528904	YHNYKZSNJKBAAL-IUCAKERBSA-N	189.324	1.372	0	50	ADAA	
N[C@H]1CC[C@@H](C(=O)O)c2ccccc21	1535322210	QWAWNXYCFINNQQ-ZJUUUORDSA-N	191.230	1.648	0	50	ADAA	
CC(F)(F)c1ccnc(CN)n1	1875307193	WTBISHJIBYRIBA-UHFFFAOYSA-N	173.166	1.047	0	50	ADAA	
C[C@H]1OC(=O)c2c(O)cccc21	402381	JXFGWOKQZVKZHY-RXMQYKEDSA-N	164.160	1.624	0	50	ADAA	
O=C(O)Cc1ccc(O)c(Cl)c1	407042	IYTUKSIOQKTZEG-UHFFFAOYSA-N	186.594	1.673	0	50	ADAA	in-vitro
CSC(C)C	2039466	ROSSIHMZZJOVOU-UHFFFAOYSA-N	90.191	1.758	0	50	ADAA	endogenous,in-man
CC[C@@H](C)[C@H]1CCCN1	3732254	KCHJATHVAOQQQV-HTQZYQBOSA-N	127.231	1.785	0	50	ADAA	in-vitro
C[C@@H](CN1CCCCC1)C(=O)O	3882883	FNXJEHJSDJHSFC-QMMMGPOBSA-N	171.240	1.193	0	50	ADAA	in-vitro
Cc1cnc(=S)[nH]c1	6500512	UDXSIDQGDWMVDD-UHFFFAOYSA-N	126.184	1.448	0	50	ADAA	in-vitro
Nc1cc(C2CC2)no1	8754327	HAFQCGUIQVGCKG-UHFFFAOYSA-N	124.143	1.134	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)c(O)c1	12359074	CUGWNEOTLGLGDG-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
CN[C@H](CN(C)C)c1ccccc1	19850762	MKQJYCPIRLKEPN-LLVKDONJSA-N	178.279	1.509	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@@]1(F)c1ccccc1	21989310	ULOVTWLQHAOUKT-PSASIEDQSA-N	180.178	1.956	0	50	ADAA	in-vitro
N[C@@H](CCO)C1CCCCC1	26895748	INIIZXNMNKIITF-VIFPVBQESA-N	157.257	1.276	0	50	ADAA	in-vitro
Cc1ccccc1N(C)C=O	34734171	WWWSJNJIEHCOSE-UHFFFAOYSA-N	149.193	1.588	0	50	ADAA	in-vitro
N[C@@H]1Cc2ccc(F)cc2C1	40448815	VAAFFDVGGMHGHW-SECBINFHSA-N	151.184	1.252	0	50	ADAA	
CCOC(=O)[C@H]1CC(C)(C)CCC1=O	45028029	YFWUTWTUCSYNIQ-QMMMGPOBSA-N	198.262	1.945	0	50	ADAA	in-vitro
C[C@H](O)C1C2CC=CCC1C2[C@H](C)O	45072008	QKNPUDLSRURODS-VJJPLPIASA-N	196.290	1.576	0	50	ADAA	
O=Cc1nc2[nH]ccc2cc1F	66054273	DNYPXIDCAJUCTO-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	
Nc1ccc2cccc(F)c2n1	70060510	ACADMXUUZZORGE-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
COc1ccc2nc(C(=O)O)cn2c1	84352485	IZMWSZOKMOYZDD-UHFFFAOYSA-N	192.174	1.041	0	50	ADAA	in-vitro
COC[C@@H](N)CC(C)(C)C	86524982	PCTDUTZECMEKPK-ZETCQYMHSA-N	145.246	1.396	0	50	ADAA	
Cc1ccc(-c2cc(N)[nH]n2)cc1	95470229	GVPFRVKDBZWRCZ-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	
N[C@H]1[C@@H]2CN(Cc3ccccc3)C[C@H]12	100047142	AWZOKHOIEDMSLL-GDNZZTSVSA-N	188.274	1.076	0	50	ADAA	in-vitro
C=CCN1C=CN(C=C)C1	114044177	PMRKWTWSDIZVOZ-UHFFFAOYSA-N	136.198	1.362	0	50	ADAA	
N=C(N)c1nc(C(F)(F)F)cs1	114134529	XIZFOIBAISVQHV-UHFFFAOYSA-N	195.169	1.446	0	50	ADAA	
CCC(=O)N1CC=CCC1	163159711	IVBLKIYQKLITDT-UHFFFAOYSA-N	139.198	1.185	0	50	ADAA	
NC[C@H](CN1CCCC1)C1CC1	258387742	UBSLMHSTYZGEIJ-SNVBAGLBSA-N	168.284	1.067	0	50	ADAA	
NC[C@@H]1CCN[C@H](C2CCCCC2)C1	757210996	ILTYNPWEPVPMKC-PWSUYJOCSA-N	196.338	1.894	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]1c1ccncc1F	1535853912	HZZQCZIIUJFYNS-NKWVEPMBSA-N	181.166	1.409	0	50	ADAA	
O=C(O)c1c[nH]c2ccccc12	158741	KMAKOBLIOCQGJP-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	in-man,metabolite
CCCc1[nH]ncc1C(=O)OCC	159951	CNHUAGMMONCJCE-UHFFFAOYSA-N	182.223	1.539	0	50	ADAA	in-vitro
CN1C(=O)c2ccc(F)cc2C1=O	290302	DPYPKRLYESDBOK-UHFFFAOYSA-N	179.150	1.052	0	50	ADAA	
CCCCCC[C@@H](O)C(=O)O	2146644	JKRDADVRIYVCCY-SSDOTTSWSA-N	160.213	1.402	0	50	ADAA	endogenous,in-man
CCNC[C@H](O)COc1ccccc1	2466008	HFOAMOYLGQYKAQ-JTQLQIEISA-N	195.262	1.036	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)CC=CC[C@H]1C(=O)O	4146873	IIOYAXLMGNWCQN-RCOVLWMOSA-N	184.191	1.128	0	50	ADAA	
CC(C)(O)/C=C/C(C)(C)O	5283821	CPEMSVQIDGEZCG-AATRIKPKSA-N	144.214	1.084	0	50	ADAA	
CC(C)(O)C(F)(F)C(F)(F)F	8698341	VZNSVWKHKHDGCM-UHFFFAOYSA-N	178.100	1.955	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c(N2CCCCC2)n1	8925976	MONLCVZETJZNSP-UHFFFAOYSA-N	193.250	1.069	0	50	ADAA	
O=C(Nc1ccccn1)c1ccncc1	13208275	AVRWFGNRKDLVDQ-UHFFFAOYSA-N	199.213	1.729	0	50	ADAA	
CC(C)N1CCC[C@@H](CO)C1	15635484	LZXLHLSTUPFULX-SECBINFHSA-N	157.257	1.099	0	50	ADAA	in-vitro
CCCCn1ccc(N)n1	20313606	YLPPDLZIROXCKS-UHFFFAOYSA-N	139.202	1.265	0	50	ADAA	
Cc1cc(C)nc(CN)c1	20418232	UBRILBGVODOPFV-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
N[C@@H]1CCCN(Cc2cccs2)C1	20479831	UCTGZMSIPDXPBS-SECBINFHSA-N	196.319	1.671	0	50	ADAA	in-vitro
OCc1cncc(Cl)c1	21303204	ALUCWNPKIRQBEF-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
COC(=O)C1CCC(C)CC1	31490338	QJMSVBUMBNELCF-UHFFFAOYSA-N	156.225	1.986	0	50	ADAA	
Cc1nnc(Br)o1	34926228	KLFIDXBWKMWDOF-UHFFFAOYSA-N	162.974	1.141	0	50	ADAA	in-vitro
CC(C)[C@H](N)c1cnn(C)c1	34957680	SWZWBESHPOOIGJ-QMMMGPOBSA-N	153.229	1.076	0	50	ADAA	
COc1ccc2cc(N)ccc2n1	35343735	CHGNRVWOYGNMMI-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
NC(=S)c1ccc(Cl)nc1	36533267	DUAOYIOCUPZVPB-UHFFFAOYSA-N	172.640	1.369	0	50	ADAA	
CCOC(=O)c1cc(C2CC2)nn1C	49582287	ZXQYGJAMALKFFF-UHFFFAOYSA-N	194.234	1.474	0	50	ADAA	in-vitro
NCc1cc(N)cc(C(F)(F)F)c1	82164605	LZQNQVAKBKTESA-UHFFFAOYSA-N	190.168	1.746	0	50	ADAA	in-vitro
NCC[C@@]1(c2cccnc2)CCCN1	91692931	PEULUYDKMPCSAN-LLVKDONJSA-N	191.278	1.009	0	50	ADAA	in-vitro
OC1(c2nccs2)CCOCC1	139867980	WHOMAYRRFFNNPA-UHFFFAOYSA-N	185.248	1.141	0	50	ADAA	
Cc1nc2n[nH]c(N)c2c(C#N)c1C	200015183	WGWNFPNSJMCSSQ-UHFFFAOYSA-N	187.206	1.029	0	50	ADAA	
Cc1cc(CNc2nnc(C)o2)[nH]n1	306472899	UDYQEQVPNAJNBH-UHFFFAOYSA-N	193.210	1.022	0	50	ADAA	
CCCCc1nnc2n1CCCC2	307410330	OPBBREJGZNHFNQ-UHFFFAOYSA-N	179.267	1.957	0	50	ADAA	
CC(C)(C)n1cnc(-n2ccnn2)c1	407947212	TYGNLDCFJWSIMJ-UHFFFAOYSA-N	191.238	1.219	0	50	ADAA	
CC1(C)C[C@@H]1[C@H](N)C(F)(F)F	575476474	RXWQHDXXCVZOTO-UHNVWZDZSA-N	167.174	1.922	0	50	ADAA	
C[C@@H](CC(=O)O)C1CCC(N)CC1	1857782965	GDQIXYKQWJQIFK-UEJVZZJDSA-N	185.267	1.615	0	50	ADAA	
Cc1ccnc(F)c1	403519	ZBFAXMKJADVOGH-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	in-vitro
CCCCC[C@@H](C)O	1577208	CETWDUZRCINIHU-SSDOTTSWSA-N	116.204	1.948	0	50	ADAA	endogenous,in-man
CC(C)NC(=O)NC(C)C	1703769	BGRWYRAHAFMIBJ-UHFFFAOYSA-N	144.218	1.102	0	50	ADAA	in-vitro
CC(=O)CCOC(C)C	2522789	MEWOUXCWMNHTIZ-UHFFFAOYSA-N	130.187	1.391	0	50	ADAA	in-vitro
CC1(C)C[C@H](C(F)(F)F)C(=O)O1	2569735	NSQKIHBAKTVICL-BYPYZUCNSA-N	182.141	1.890	0	50	ADAA	
CCCOc1c(CN)cccc1OC	4227548	VXSLHHFERMFXCM-UHFFFAOYSA-N	195.262	1.943	0	50	ADAA	in-vitro
O[C@H]1CCC2CC[C@H](O)CC2C1	5085438	ALMLVUGGLRJZPE-QLEHZGMVSA-N	170.252	1.308	0	50	ADAA	in-vitro
Cn1nc(-c2ccco2)cc1C(=O)O	5177747	MOPCEJWYTICWJM-UHFFFAOYSA-N	192.174	1.378	0	50	ADAA	in-vitro
CCCn1n[n+]([O-])c2ccccc21	5597745	JSXOAULOSWXEKW-UHFFFAOYSA-N	177.207	1.080	0	50	ADAA	
Cc1cccc(C[C@@H](C)O)n1	5931307	UXBJKXQFCAWOHW-MRVPVSSYSA-N	151.209	1.313	0	50	ADAA	
CN(C)Cc1cccc(C(=O)O)c1	6676755	JOHOBHQNCZAHOU-UHFFFAOYSA-N	179.219	1.446	0	50	ADAA	in-vitro
COc1cccc(-c2nnc(N)o2)c1	8617619	FUZRSOHZLMZNAX-UHFFFAOYSA-N	191.190	1.327	0	50	ADAA	in-vitro
Brc1cnc2cnccn12	12356947	OZNGJOXLTIENCF-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CCOC(=O)COc1ccc(O)cc1	13443178	PBQNKBWWOXOAOE-UHFFFAOYSA-N	196.202	1.334	0	50	ADAA	in-vitro
COc1ccncc1C	21985732	NCBHMODQBDKRJC-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	
C1CCC(N2CCCNCC2)CC1	32445479	YZRJEERFPFFTLP-UHFFFAOYSA-N	182.311	1.614	0	50	ADAA	in-vitro
NC[C@@H]1CCN1Cc1ccccc1	32629433	VEWIYLBNEGSCTO-NSHDSACASA-N	176.263	1.220	0	50	ADAA	in-vitro
COC(=O)N[C@H](C)Cc1ccccc1	33945242	UZVIZRITTUHWAA-SECBINFHSA-N	193.246	1.974	0	50	ADAA	in-vitro
Cn1cc(C=O)c2cccnc21	34926288	IZPRBMBNUDLUMD-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(C(=O)O)cc1	35347715	LHIJETBHEKJGOK-UHFFFAOYSA-N	193.202	1.087	0	50	ADAA	in-vitro
COC(=O)Cc1cccc(C=O)c1	36459008	FFUBFLSGFOHPKF-UHFFFAOYSA-N	178.187	1.215	0	50	ADAA	in-vitro
O=C(O)C1(c2ccccc2)COC1	76602457	WOMJGOIQQFWNKL-UHFFFAOYSA-N	178.187	1.039	0	50	ADAA	in-vitro
CO[C@@H](C(=O)O)c1cccc(C)c1	107168129	KGJPILVJDSJXHO-SECBINFHSA-N	180.203	1.767	0	50	ADAA	
Cc1cc(C(F)(F)F)c(N)nn1	238494713	VQMXNSLYBVGIPY-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	
NCC12CCCC(C(=O)O)(CC1)CC2	238615776	FFCVDDHRQNGYIK-UHFFFAOYSA-N	197.278	1.760	0	50	ADAA	
Oc1ncc(F)cc1C(F)(F)F	238708231	BKCDBFKMFXHXDE-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
NC[C@@]12C[C@H]3C[C@@H](C1)[C@@H](O)[C@H](C3)C2	250514398	FQVWYKRNBLKXQJ-OYJPKYFCSA-N	181.279	1.132	0	50	ADAA	
N[C@@H]1C[C@@H]2CCCC[C@@H]21	250849073	NTHUTVZYZXXSOR-BIIVOSGPSA-N	125.215	1.524	0	50	ADAA	
COC(=O)[C@]1(C)CC[C@H](O)CC1	261506800	BAGVQRARNBDKOA-OTSSQURYSA-N	172.224	1.101	0	50	ADAA	
Cn1ncc(CO)c1-c1ccccc1	159059	ZVGZXURABHDVPS-UHFFFAOYSA-N	188.230	1.579	0	50	ADAA	in-vitro
COc1ccc(OC)c(C(C)=O)c1	164090	FAXUIYJKGGUCBO-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)c(OC)c1	403470	LLEXCSBUSVRBCA-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	
Cc1ccc2nc(CC(=O)O)[nH]c2c1	974695	RFHWILNBDMLOHI-UHFFFAOYSA-N	190.202	1.498	0	50	ADAA	biogenic,in-vitro
CCC1CCC(O)CC1	1577376	RVTKUJWGFBADIN-UHFFFAOYSA-N	128.215	1.948	0	50	ADAA	biogenic,in-vitro
N=C(N)CCc1ccccc1	1664249	NMPXWFVESZSJFH-UHFFFAOYSA-N	148.209	1.555	0	50	ADAA	in-vitro
O=C1C[C@H]2C=CC[C@@H]12	1669121	LNLLHUHPGPKRBM-PHDIDXHHSA-N	108.140	1.152	0	50	ADAA	in-vitro
OCCCc1ccc(O)cc1	2242702	NJCVPQRHRKYSAZ-UHFFFAOYSA-N	152.193	1.317	0	50	ADAA	endogenous,in-man
CSC1=NCCCN1C	4086836	IGFYRBDAPXOWPY-UHFFFAOYSA-N	144.243	1.041	0	50	ADAA	
C1CCC2(CC1)NCCO2	4092966	NCYYKVXOKJPSRU-UHFFFAOYSA-N	141.214	1.267	0	50	ADAA	
COC(=O)[C@@H](C)CN1CCCCCC1	4578497	RGTNCOFLOIQTDF-JTQLQIEISA-N	199.294	1.672	0	50	ADAA	
CC(C)=Cn1n[n+](C)c2ccccc21	5283312	UXFTXXMGXBIGET-UHFFFAOYSA-N	188.254	1.742	0	50	ADAA	
Cc1[nH]c(=S)oc1C	6069108	XEJIHKUDPINBCS-UHFFFAOYSA-N	129.184	1.954	0	50	ADAA	in-vitro
c1cc2cnccc2cn1	6119163	SSNMISUJOQAFRR-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
C=C[S@](=O)c1ccccc1	8294950	MZMJHXFYLRTLQX-SNVBAGLBSA-N	152.218	1.938	0	50	ADAA	in-vitro
Cc1ccc(N)cc1C(=O)O	8737771	FSXVZWAWYKMFMX-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	
CN[C@@H](C)Cc1ccccc1F	11596732	XNWIKJYFOIDUGD-QMMMGPOBSA-N	167.227	1.976	0	50	ADAA	in-vitro
c1csc([C@H]2CCCNC2)n1	11632015	JWDOZKWLXFFMAK-ZETCQYMHSA-N	168.265	1.610	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@@H](N)CCO2	11849001	LXNRUKZCRQFUCU-VIFPVBQESA-N	163.220	1.777	0	50	ADAA	in-vitro
CCOc1ccc2[nH]c(=O)sc2c1	14985080	GFNGOOZIXBRRQP-UHFFFAOYSA-N	195.243	1.988	0	50	ADAA	
O=C(NC1CC1)c1cccc(O)c1	19837205	RARPTIBEFUNWRF-UHFFFAOYSA-N	177.203	1.284	0	50	ADAA	in-vitro
CC(C)Cc1cc[nH]n1	26547573	KLQAJWMVWOATSI-UHFFFAOYSA-N	124.187	1.608	0	50	ADAA	in-vitro
Fc1cc2c(Cl)ncnc2cn1	35270060	MGWFUQALPUPAER-UHFFFAOYSA-N	183.573	1.817	0	50	ADAA	
COc1ccc(OC)nc1	38537829	HFFNRRVTKJCKGM-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1cccs1	38886091	DOZQPYDMJMLVKX-ZCFIWIBFSA-N	169.249	1.539	0	50	ADAA	in-vitro
CN[C@@H](C)C(=O)c1cccc(F)c1	44138218	PQIBROLLUQSNQI-ZETCQYMHSA-N	181.210	1.616	0	50	ADAA	in-vitro
COc1cnc2c(N)cccc2c1	83259972	MCGQOAXQZYTWGW-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
OCc1ncc(Br)s1	85221249	FZLWVPQHBVSVHP-UHFFFAOYSA-N	194.053	1.398	0	50	ADAA	in-vitro
Oc1cc(F)c2cn[nH]c2c1	85224298	CPPKHLKUXJHWET-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
COc1cc(O)cc(C(C)=O)c1	95764578	WLBARKHMXDVUIA-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	in-vitro
C[C@H]1CCCN(C[C@H](C)C(=O)O)C1	101308370	JGMDXBMPZJSQPU-IUCAKERBSA-N	185.267	1.439	0	50	ADAA	
CCN1C[C@@H](CO)Cc2ccccc21	117841200	GTRJGGQNXFHOFM-JTQLQIEISA-N	191.274	1.678	0	50	ADAA	
Cn1c(=O)n(C)c2cc(F)ccc21	149121239	MYWAEUSAZZXTGT-UHFFFAOYSA-N	180.182	1.016	0	50	ADAA	
O=C(O)[C@@H]1CCc2scnc2C1	168456747	IVMBFPORPKJUFA-RXMQYKEDSA-N	183.232	1.333	0	50	ADAA	
COC(=O)c1noc2ccccc12	201760849	UJTKCKAJUPJNFM-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
C[C@@]12C=CC=C[C@H]3C=C[C@H]1NC(=O)[C@H]32	253595935	LFNHOCCLILYIDY-MIZYBKAJSA-N	187.242	1.419	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@@H]4[C@H]31	257359002	XVIGPRPSLDZYPU-YHLFSKEZSA-N	192.258	1.840	0	50	ADAA	
COC(=O)C[C@@H]1C[C@@H](O)C12CCC2	1535647251	HIJLEWJDYVXCLT-JGVFFNPUSA-N	184.235	1.101	0	50	ADAA	
NC(=O)c1nc(Cl)ccc1Cl	139457	RFBSMVHKAFPDKD-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
C=CC(=O)OC(C)(C)C	1577265	ISXSCDLOGDJUNJ-UHFFFAOYSA-N	128.171	1.514	0	50	ADAA	
O=COC/C=C/c1ccccc1	1583796	LBHJXKYRYCUGPD-QPJJXVBHSA-N	162.188	1.873	0	50	ADAA	in-vitro
CCC[C@H]1NCCn2cccc21	2495727	AHCSSPLIMUPHPF-SECBINFHSA-N	164.252	1.933	0	50	ADAA	in-vitro
CCc1noc(CC)c1CCC(=O)O	2510913	BFFMGIUIZIEVHS-UHFFFAOYSA-N	197.234	1.817	0	50	ADAA	in-vitro
COCCCN[C@@H]1CCSC1	2897672	OIUKTWGBQCQARI-MRVPVSSYSA-N	175.297	1.118	0	50	ADAA	
CN(C)C[C@H]1Cc2ccccc2O1	3682933	RPCZSPNZKDRMDW-SNVBAGLBSA-N	177.247	1.552	0	50	ADAA	
CC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	3860844	NIMLCWCLVJRPFY-HRDYMLBCSA-N	136.194	1.788	0	50	ADAA	
CNc1cccnc1	5141034	DBGFNLVRAFYZBI-UHFFFAOYSA-N	108.144	1.123	0	50	ADAA	in-vitro
O=C(O)C(F)(Cl)Cl	5178391	UDANIBGCYQAQDP-UHFFFAOYSA-N	146.932	1.172	0	50	ADAA	in-vitro
O=NN1CCCCCCC1	5189387	RCFKQVLHWYOSFF-UHFFFAOYSA-N	142.202	1.934	0	50	ADAA	in-vitro
Cc1ccc(-c2n[nH]cc2C=O)o1	8132991	JWGODRWFMKXNGH-UHFFFAOYSA-N	176.175	1.791	0	50	ADAA	in-vitro
NC1(c2cccc(F)c2)CC1	14000033	QVTZALHUUXQDTQ-UHFFFAOYSA-N	151.184	1.774	0	50	ADAA	in-vitro
CCCCN1CCC(CO)CC1	16123899	WBJOIIUQZHTVOG-UHFFFAOYSA-N	171.284	1.491	0	50	ADAA	in-vitro
CCCOc1ncccc1N	19754172	UHUAVVAPKPZZQM-UHFFFAOYSA-N	152.197	1.453	0	50	ADAA	
CC(=O)N1CCNc2ccccc2C1	22013219	MXBURCRAYKPWBR-UHFFFAOYSA-N	190.246	1.461	0	50	ADAA	
CC(C)C[C@@H](O)[C@@H](C(=O)O)C(C)C	22204017	OQOYIYMXOSYXMN-BDAKNGLRSA-N	188.267	1.750	0	50	ADAA	
c1ccc2c(c1)NCCCO2	23670817	HYLJXJSMGIOVIK-UHFFFAOYSA-N	149.193	1.881	0	50	ADAA	in-vitro
COc1nc(C)c(C)c(OC)n1	34518994	CPPMMDQPZLYGHU-UHFFFAOYSA-N	168.196	1.111	0	50	ADAA	
Cc1ccc2c(c1)C(=O)NC2	39237326	HFFIGYBPDNKEMJ-UHFFFAOYSA-N	147.177	1.238	0	50	ADAA	in-vitro
O=C(O)c1cccc2cncn12	40448601	AWWQOKTUOLEQGD-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
CCOC(=O)C(=O)c1ccccc1F	43209615	YMBISXZGELJNMH-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	
Cn1cc(-c2ccc(Cl)nn2)cn1	44496881	LIRXMNGKIROHGY-UHFFFAOYSA-N	194.625	1.531	0	50	ADAA	in-vitro
COCCc1cccc(CN)c1	96024982	RBEPAYXEBWCUQK-UHFFFAOYSA-N	165.236	1.334	0	50	ADAA	in-vitro
COCCN[C@@H]1C[C@H]2CC[C@H]1C2	104835622	GHZNQJRLUKFAMM-LPEHRKFASA-N	169.268	1.411	0	50	ADAA	in-vitro
C[C@]1(N)CCCC(F)(F)C1	219683294	VXPXQLOBVWWWAE-LURJTMIESA-N	149.184	1.913	0	50	ADAA	
FC(F)(F)[C@@H]1[C@@H]2CCNC[C@H]21	253533342	NDMYUCOTFFEXFA-HSUXUTPPSA-N	165.158	1.404	0	50	ADAA	
C[C@@H]1[C@H](N)[C@H]1c1ccccc1	257775521	VYDUHLWMQFOCQJ-SFGNSQDASA-N	147.221	1.747	0	50	ADAA	
C[C@H](O)CN1CCC(C(F)F)CC1	306899228	ZSXHVKNEQBHVDG-ZETCQYMHSA-N	193.237	1.344	0	50	ADAA	
CO[C@H]1C[C@@H](CN)C1(C)C	1772716062	NANDLRXIIVXTLV-BQBZGAKWSA-N	143.230	1.006	0	50	ADAA	
NC[C@@]1(Cl)CC12CCC2	1857783853	ALNICSISSJPUAH-ZETCQYMHSA-N	145.633	1.497	0	50	ADAA	
CC1(C)OB(O)c2ccc(Cl)cc21	1857784407	VLMNRAHSQMHTBS-UHFFFAOYSA-N	196.442	1.293	0	50	ADAA	
Cc1ccc(C)c([C@H](N)CC(=O)O)c1	54334	ORBDRZAPRLVKDA-SNVBAGLBSA-N	193.246	1.778	0	50	ADAA	in-vitro
CC1(C)CC(=O)[C@@H]2O[C@]2(C)C1	159803	ROTNQFPVXVZSRL-IONNQARKSA-N	154.209	1.533	0	50	ADAA	in-vitro
CSC(=S)SC	2038699	IQWMXKTYXNMSLC-UHFFFAOYSA-N	138.282	1.997	0	50	ADAA	
O=C1C[C@@H](C(Cl)(Cl)Cl)O1	2167031	CPNBMBBRKINRNE-REOHCLBHSA-N	189.425	1.672	0	50	ADAA	
O=C1CC(=O)c2ccccc2N1	4692468	YZMVLKJJJCMVGX-UHFFFAOYSA-N	161.160	1.212	0	50	ADAA	in-vitro
C/C=C\[C@H]1OC[C@H](C)O1	4782849	NYZXENUZCWUIJS-NBJOHNLQSA-N	128.171	1.324	0	50	ADAA	
COc1ccnc(C)c1	8549314	MWVSSYOXUWYVTJ-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	in-vitro
NCc1ccc(-n2ccnc2)cc1	11757264	MACCCEHTOQDLIP-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
O=C(O)[C@@H](O)C1CCCCC1	12953970	RRDPWAPIJGSANI-ZETCQYMHSA-N	158.197	1.012	0	50	ADAA	
CCCN[C@@H](C)CC	12954942	QYNZYUUXSVZDJO-ZETCQYMHSA-N	115.220	1.785	0	50	ADAA	in-vitro
COC(=O)c1ccc(CCO)cc1	14451073	KIDZPYBADRFBHD-UHFFFAOYSA-N	180.203	1.008	0	50	ADAA	
Nc1nc(-c2ccc(Cl)cc2)n[nH]1	18120615	ZZDNYRLLRFJEDN-UHFFFAOYSA-N	194.625	1.707	0	50	ADAA	in-vitro
Cn1ccnc1CC[C@@H]1CCCCN1	19088963	UGZHKOHMLHYYQC-JTQLQIEISA-N	193.294	1.495	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1CCC[C@H](N)C1	19738628	MDFWHHAKFURWJC-IUCAKERBSA-N	199.294	1.846	0	50	ADAA	
Nc1cccnc1N1CCCC1	20317302	DPASXGNZPSLEBK-UHFFFAOYSA-N	163.224	1.264	0	50	ADAA	
CC[C@@H](N)c1ccc(C)o1	21949498	YLNWJSHBHAFMAT-SSDOTTSWSA-N	139.198	1.998	0	50	ADAA	
O=C1CCOc2cc3c(cc21)OCO3	36928552	MPRCZKCGOXIDOM-UHFFFAOYSA-N	192.170	1.381	0	50	ADAA	in-vitro
CCc1nc(C2CCNCC2)no1	41201685	GLVWSYIZOMCMSB-UHFFFAOYSA-N	181.239	1.099	0	50	ADAA	
O=Cc1cncc(C(F)(F)F)c1	82399243	KIEHHNVILFHOIG-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	
N[C@H](Cc1ccncc1)c1ccccn1	83824947	UQMVPPRIUNBEPG-LLVKDONJSA-N	199.257	1.719	0	50	ADAA	
Cc1ccc(C(=O)O)c2[nH]ncc12	146308105	YJQDBHCZSCHFOB-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
C[C@@H]1CN[C@H](C)[C@@H](C)C1	146977733	QWCDTIOGQKLNHC-BIIVOSGPSA-N	127.231	1.640	0	50	ADAA	in-vitro
C1CC(c2nc(=NCC3CC3)o[nH]2)C1	649235986	WKNYOIZJYBYAPP-UHFFFAOYSA-N	193.250	1.581	0	50	ADAA	
O=C(O)C[C@@H]1C[C@H](O)C12CCC2	1535647581	UPKXMUDJGQGEFX-BQBZGAKWSA-N	170.208	1.012	0	50	ADAA	
CO[C@@]1(C)OC(=O)c2cc(F)ccc21	1772716017	ITOUITQVBKVPCZ-JTQLQIEISA-N	196.177	1.815	0	50	ADAA	
C=CC(=O)N[C@@]1(COC)CC=CCC1	1875369191	YSJQXTDOKINOJY-NSHDSACASA-N	195.262	1.414	0	50	ADAA	
COC(=O)Cc1ccc(C)cc1	403057	LSAGWGNECLEVPE-UHFFFAOYSA-N	164.204	1.711	0	50	ADAA	in-vitro
COc1ccc(OC)c(S)c1	409230	SESUUAOAUZDHHP-UHFFFAOYSA-N	170.233	1.993	0	50	ADAA	in-vitro
Nc1ccc2ocnc2c1	1395459	IAWQUHCVFXQBMC-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	
CCCCCC[C@@H](O)CO	1696956	AEIJTFQOBWATKX-MRVPVSSYSA-N	146.230	1.310	0	50	ADAA	in-vitro
Cc1ccc(N)c(Cl)n1	2384060	SUMSBUDMYMYTLL-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CC(C)NC(C)(C)C	2384729	ZWXQPERWRDHCMZ-UHFFFAOYSA-N	115.220	1.783	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2COCCN2)cc1	2513107	VURZDWDKDQRYTJ-JTQLQIEISA-N	181.210	1.487	0	50	ADAA	in-vitro
Clc1cc2cn[nH]c2cn1	2547940	CFNYEWNLTYSDMR-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CCOc1cc(Cl)nc(N)n1	2565585	HXJZQGOWSYPWAB-UHFFFAOYSA-N	173.603	1.111	0	50	ADAA	in-vitro
Cc1ccccc1OCCN	4072781	DXYUDCFZHJXQQR-UHFFFAOYSA-N	151.209	1.333	0	50	ADAA	in-vitro
CNCCOc1ccccc1Cl	4219076	GYRWDMBVYFSMTO-UHFFFAOYSA-N	185.654	1.938	0	50	ADAA	in-vitro
Cc1scc(CO)c1C	6857763	LPJCGFQYTJHIFL-UHFFFAOYSA-N	142.223	1.857	0	50	ADAA	in-vitro
CNc1ccc(C(C)=O)cc1	12956355	GDBAYICEBDZUNM-UHFFFAOYSA-N	149.193	1.931	0	50	ADAA	in-vitro
c1cnc2c(c1)CCN2	14007942	ZFFYPGZDXUPKNK-UHFFFAOYSA-N	120.155	1.050	0	50	ADAA	
Cc1cc(=O)[nH]c(SC(C)C)n1	18204352	PCMLTWLWRHCINM-UHFFFAOYSA-N	184.264	1.579	0	50	ADAA	
CC[C@H](C)NCC(F)(F)F	19504671	WQZJSZUKKVQKEC-YFKPBYRVSA-N	155.163	1.937	0	50	ADAA	
Cc1ccc2nc(C)c(C(=O)O)n2c1	19798057	JCDXLERYTZDKRT-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	in-vitro
O=C(O)c1cc2cnc(Cl)cc2[nH]1	30678354	IZFVERBPAPUYEK-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
Fc1cccc(N2CCNCC2)c1F	35882087	XJPVUJYLKOZVMH-UHFFFAOYSA-N	198.216	1.374	0	50	ADAA	in-vitro
CN(C)C[C@H]1CCCCCN1	39706304	SXPLKYJNIUXKEX-SECBINFHSA-N	156.273	1.080	0	50	ADAA	
Cc1cc(F)cnc1N	40448817	BGMUHNGEMIPVIY-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
O[C@@H](c1ccccc1)c1cncnc1	52886793	MSABLPGMOIPFFY-NSHDSACASA-N	186.214	1.558	0	50	ADAA	
C1CC[C@@H]([C@@H]2CCCCN2)NC1	91307021	CLBJZAWCBRAMRZ-UWVGGRQHSA-N	168.284	1.271	0	50	ADAA	in-vitro
Clc1cnc(C2OCCO2)s1	95743121	WUWYXXPBSVMFAU-UHFFFAOYSA-N	191.639	1.842	0	50	ADAA	
C1C[C@H]2N=N[C@H]1[C@H]1C[C@H]12	104280290	PLIOTBSWMUBYAR-XZBKPIIZSA-N	122.171	1.619	0	50	ADAA	
O=C(O)C1CCC(OC(F)F)CC1	143322288	JFRRPAFKKKNPOA-UHFFFAOYSA-N	194.177	1.869	0	50	ADAA	
CC(C)C(=O)CC(C)(C)O	146674744	BZTRLOJUDTVVMK-UHFFFAOYSA-N	144.214	1.373	0	50	ADAA	
CCOC(=O)c1nc(C(C)C)co1	221285695	RBXILKMGCZVCRQ-UHFFFAOYSA-N	183.207	1.975	0	50	ADAA	in-vitro
O=C1CCc2c1ccc(O)c2F	225410221	JGLNYXVRFNVKBQ-UHFFFAOYSA-N	166.151	1.660	0	50	ADAA	in-vitro
c1cn(C2CCC2)c(-c2cnc[nH]2)n1	1875249809	CHAPROHZUCYEBT-UHFFFAOYSA-N	188.234	1.998	0	50	ADAA	
O=C(Cn1cncn1)c1ccccc1	175030	RXGNQUOYJPSWRW-UHFFFAOYSA-N	187.202	1.161	0	50	ADAA	in-vitro
O=C(O)COc1ccccc1F	262409	CEAXCCNKYPOHDP-UHFFFAOYSA-N	170.139	1.289	0	50	ADAA	in-vitro
CNC(=O)c1c(C)cc(C)cc1C	1609951	YNYFMWCWIVCCLN-UHFFFAOYSA-N	177.247	1.971	0	50	ADAA	
Cc1ncc(Cl)cn1	1644846	UISREOKYJBBYSC-UHFFFAOYSA-N	128.562	1.438	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)nc(Cl)n1	1678920	MOXUTXQEKYPKKS-UHFFFAOYSA-N	192.989	1.482	0	50	ADAA	in-vitro
CCNc1nc(Cl)ncc1F	2025044	YTGVSGYCQRHMSK-UHFFFAOYSA-N	175.594	1.701	0	50	ADAA	
CC[C@@H]1Oc2ccccc2NC1=O	4475798	YQXGFJCQBYVUCA-QMMMGPOBSA-N	177.203	1.796	0	50	ADAA	in-vitro
c1ccc2c(c1)CCO2	6661321	HBEDSQVIWPRPAY-UHFFFAOYSA-N	120.151	1.622	0	50	ADAA	endogenous,in-man
CCOC(=O)CN1CCC(C)CC1	14193625	OBPOFJGNDOXHSS-UHFFFAOYSA-N	185.267	1.281	0	50	ADAA	
Cc1cccc2[nH]nc(C=O)c12	14983516	XNSFCZVZLYMYEJ-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
CC(C)c1cc(CN)no1	19093306	MSEXFKQRZBKWIM-UHFFFAOYSA-N	140.186	1.257	0	50	ADAA	in-vitro
OC[C@H]1Cc2ccccc21	22013211	FJVJYFYHZSSACB-MRVPVSSYSA-N	134.178	1.319	0	50	ADAA	
OCc1c[nH]c2ncccc12	24730238	VWPSBHFXPGWHDI-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
Cc1c(C=O)nnn1-c1ccccc1	34407844	MKHSSIQEGMRVGW-UHFFFAOYSA-N	187.202	1.388	0	50	ADAA	
COc1cncc(N)c1Cl	35270338	XVGSBGURKNXSFW-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
COC(=O)Cc1cccc(Cl)n1	39326125	KQZPAXQFNLEKLS-UHFFFAOYSA-N	185.610	1.451	0	50	ADAA	
C[C@H](N)c1cccc(F)c1F	39952079	KETZXWRRCDXDFT-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
C1CN[C@H]2CC[C@H]3NCCC[C@@H]3[C@H]2C1	44831016	SAJIWHKJMCWNFA-KKOKHZNYSA-N	194.322	1.517	0	50	ADAA	
C[C@@H](O)c1cccc2cn(C)nc12	95628585	PWKVHTKVECPYGK-SSDOTTSWSA-N	176.219	1.627	0	50	ADAA	
Cc1cccc(C)c1[C@@H]1CC(=O)N1	126639812	SCFGKINXVAGDIW-VIFPVBQESA-N	175.231	1.864	0	50	ADAA	
C[C@H]1c2ccccc2O[C@H]1CN	148102258	MCIKYKITSIYKKC-XVKPBYJWSA-N	163.220	1.510	0	50	ADAA	
O=Cc1cccc(F)c1C(=O)O	169795955	UUESLKYWZWGMBV-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	
Cn1ccnc1Sc1ccncn1	224993003	CLVDEROUOSEHMX-UHFFFAOYSA-N	192.247	1.361	0	50	ADAA	
CC(C)c1nc(O)ccc1C(=O)O	238182090	BBPRSUGEZXZSSH-UHFFFAOYSA-N	181.191	1.609	0	50	ADAA	
O[C@@H]1CCC2(CC2)C1	238709462	SXUIBYVJKCKGSE-ZCFIWIBFSA-N	112.172	1.311	0	50	ADAA	
COC(=O)CCc1ccc(Cl)nc1	257902141	VYEUMGWVPBDAED-UHFFFAOYSA-N	199.637	1.841	0	50	ADAA	
FC[C@]1(C(F)(F)F)CCNC1	261508283	RALOLKZCMREMEE-RXMQYKEDSA-N	171.137	1.498	0	50	ADAA	
O=Cc1nc(F)ccc1OC(F)F	263622932	CFBZPKYMLFADQQ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
C=CC(=O)N1CC[C@H]([C@H]2CCOC2)C1	863970179	CQIOHXWOSKDGIV-UWVGGRQHSA-N	195.262	1.057	0	50	ADAA	
COC(=O)[C@@H]1CCC2(CCC2)CN1	1536221536	OGBKUENSBMXUHE-QMMMGPOBSA-N	183.251	1.082	0	50	ADAA	
Cn1cncc1-c1nccn1C1CC1	1875247068	QCVAEFDFOIRERJ-UHFFFAOYSA-N	188.234	1.619	0	50	ADAA	
COc1cccc(CN)c1	388378	GRRIMVWABNHKBX-UHFFFAOYSA-N	137.182	1.154	0	50	ADAA	in-vitro
CNc1ccc(F)cc1	1847398	VLWRKVBQUANIGI-UHFFFAOYSA-N	125.146	1.867	0	50	ADAA	in-vitro
C[C@@H](Cc1ccc2c(c1)OCO2)NO	2564754	FNDCTJYFKOQGTL-ZETCQYMHSA-N	195.218	1.325	0	50	ADAA	in-vitro
CC(C)[C@@H]1CC[C@@H](C)CC(=O)N1	3624435	PUUQDDMRHVFUDQ-BDAKNGLRSA-N	169.268	1.947	0	50	ADAA	
O=Cc1cn2ccccc2n1	4262674	QKKKBOZQZHBENG-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	
C[C@H](N)C(=O)Nc1ccc(Cl)cc1	4312880	WWTNMZYJTWPQKY-LURJTMIESA-N	198.653	1.626	0	50	ADAA	in-vitro
CCNc1cccc(C)n1	5312189	ZUCJRARGRJUOMC-UHFFFAOYSA-N	136.198	1.822	0	50	ADAA	
CC(=O)Cc1ccncc1	8294938	ILRVKOYYFFNXDB-UHFFFAOYSA-N	135.166	1.213	0	50	ADAA	in-vitro
Nc1cccc(-c2cocn2)c1	8764167	ZHOOTBMJVAOIIO-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	
CN[C@H](C)Cc1ccc(F)cc1	11596744	YCWZPIHKUYZTFM-MRVPVSSYSA-N	167.227	1.976	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CN(CCC(=O)O)C1	11948601	RQIXPCWJVZXUSA-DTORHVGOSA-N	185.267	1.439	0	50	ADAA	
Sc1nnnn1Cc1ccccc1	18056483	KPUKRKAPMFWIBV-UHFFFAOYSA-N	192.247	1.010	0	50	ADAA	in-vitro
Cc1cc(C)nc(C2CCNCC2)n1	19686320	RFZXGZPXAOEJHX-UHFFFAOYSA-N	191.278	1.560	0	50	ADAA	
Nc1ccc(F)c2ncccc12	19772626	VALHPDKWQSAKAA-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CC(C)N(C[C@H](C)N)C(C)C	19957536	BSDBAEGTTJDAJZ-VIFPVBQESA-N	158.289	1.452	0	50	ADAA	
COC(=O)Cc1c[nH]c2ncccc12	21304042	BWLDWKHDOPUYAO-UHFFFAOYSA-N	190.202	1.278	0	50	ADAA	in-vitro
c1cnc2c(c1)OCCC2	24190228	XNARZJQXBMWIQU-UHFFFAOYSA-N	135.166	1.407	0	50	ADAA	in-vitro
CC(=O)n1ccc2cc(N)ccc21	40434541	MNKQEYHXWMJMGA-UHFFFAOYSA-N	174.203	1.884	0	50	ADAA	in-vitro
O=C(O)CC[C@@]1(CCO)CC=CCC1	43198711	YPTQDWIMSYRDLP-LLVKDONJSA-N	198.262	1.960	0	50	ADAA	
CC(=O)[C@H]1CC[C@@H](N)CC1	114119432	OAWDEBHBRYAASY-ZKCHVHJHSA-N	141.214	1.093	0	50	ADAA	
C[C@H](O)Cc1ccc(C=O)cc1	115660177	TWVNNLHSAIBCHI-QMMMGPOBSA-N	164.204	1.422	0	50	ADAA	
CCCOc1cc(C)n[nH]1	167035494	OAJZAEDRGZSTSF-UHFFFAOYSA-N	140.186	1.507	0	50	ADAA	
O=C(O)C[C@@H]1CC1(Cl)Cl	170639597	FVVDYMMSTXTQKI-GSVOUGTGSA-N	169.007	1.655	0	50	ADAA	in-vitro
Cc1ccc([C@@H]2OC(N)=N[C@H]2C)cc1	197221748	NPILLHMQNMXXTL-WCBMZHEXSA-N	190.246	1.770	0	50	ADAA	in-vitro
Fc1nc[nH]c1Br	247645533	KAXNXHFZJJJBNB-UHFFFAOYSA-N	164.965	1.311	0	50	ADAA	
c1ccc(CC23CC(CN2)C3)cc1	258026774	ORWRJSBXOLUNMV-UHFFFAOYSA-N	173.259	1.981	0	50	ADAA	
Cc1nn(C)c(C(F)F)c1N	408716364	LYTLYWVFXOKGFU-UHFFFAOYSA-N	161.155	1.248	0	50	ADAA	
CN1CCN=C1N1CC[C@@H]1C1CCC1	1875271281	MNTFZMGXCFLSEN-SNVBAGLBSA-N	193.294	1.162	0	50	ADAA	
c1cc2c(ccc3nonc32)nn1	87045	ROYWDHJBGXPIPF-UHFFFAOYSA-N	172.147	1.166	0	50	ADAA	
O=C(O)CCN1CCc2ccccc21	154280	QDQAXSGZAIUCQW-UHFFFAOYSA-N	191.230	1.524	0	50	ADAA	in-vitro
Nc1ccc(Cl)cc1C(=O)O	162639	IFXKXCLVKQVVDI-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
O=C1OCC[C@H]1C(=O)c1ccccc1	185870	RMBQKTUTSBSOPP-VIFPVBQESA-N	190.198	1.432	0	50	ADAA	
COc1cc(F)ccc1O	403476	OULGLTLTWBZBLO-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
CSc1ccc(Cl)nn1	1620972	CAZDNMWZZXLBSI-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
COP(OC)OC	1693569	CYTQBVOFDCPGCX-UHFFFAOYSA-N	124.076	1.153	0	50	ADAA	
CC[C@@H](C)C(C)=O	2034723	UIHCLUNTQKBZGK-RXMQYKEDSA-N	100.161	1.622	0	50	ADAA	
Cc1cc(C(=O)O)cs1	2383077	VFORWJLUXKGLAH-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
COC(=O)c1cscc1OC	2539754	LQIVVUILGDRRHE-UHFFFAOYSA-N	172.205	1.543	0	50	ADAA	
N=C1CN2CCCN=C2c2ccccc21	4552252	UKLVUPSXRFFEBW-UHFFFAOYSA-N	199.257	1.520	0	50	ADAA	
C[C@@H]1CC[C@@H](O)C1	5735755	VEALHWXMCIRWGC-PHDIDXHHSA-N	100.161	1.167	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](N)C1	6037568	JYDYHSHPBDZRPU-NKWVEPMBSA-N	113.204	1.524	0	50	ADAA	in-vitro
NCCSc1nc2ccccc2o1	6584354	LIZDKHZOMRDDRY-UHFFFAOYSA-N	194.259	1.879	0	50	ADAA	in-vitro
O[C@@H]1CCC[C@@H]2[C@@H]1CCC[C@H]2O	8575950	BABJMFGHXVXNKB-UTINFBMNSA-N	170.252	1.308	0	50	ADAA	
COC(=O)C1CCCCC1	12405046	ZQWPRMPSCMSAJU-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	endogenous,in-man
Cc1occc1C(=O)Nc1ccon1	13745828	RCBVHCPGVPKLBA-UHFFFAOYSA-N	192.174	1.828	0	50	ADAA	
CNCCOc1cccc(OC)c1	15014483	LEEHBTUHIYEAQL-UHFFFAOYSA-N	181.235	1.293	0	50	ADAA	in-vitro
Nc1ncccc1C(F)(F)F	19735913	YWOWJQMFMXHLQD-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	
NC(=O)CC1CCCC1	20281645	OXRCIXHTUHZNRY-UHFFFAOYSA-N	127.187	1.052	0	50	ADAA	in-vitro
CC(=O)c1cnc(C)cc1C	34191689	JSVYKRABSVRQRH-UHFFFAOYSA-N	149.193	1.901	0	50	ADAA	in-vitro
CC(C)c1cc(C(=O)O)ccn1	39103997	XEAKNFPXTFNCLF-UHFFFAOYSA-N	165.192	1.903	0	50	ADAA	
Cc1nc(CO)c(C)s1	39134526	ZLBOUWDBGZPMTR-UHFFFAOYSA-N	143.211	1.252	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)cn(C)c1C	39243817	PUJICPRRQXQDOM-UHFFFAOYSA-N	181.235	1.819	0	50	ADAA	
Clc1cnc2ncccn12	52507866	PYJDVXIMKJKXAK-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	
COc1ccc(CN(C)N)cc1OC	71507335	NGQLUEGSSPBOFN-UHFFFAOYSA-N	196.250	1.009	0	50	ADAA	
Nc1nc2cccc(O)c2o1	108281969	BLAGMESUCVVKBY-UHFFFAOYSA-N	150.137	1.116	0	50	ADAA	
COC(=O)c1cccc2oc(N)nc12	115009465	JPOWPIRBUDTROX-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	
C[C@H]1OB(O)c2ccc(Cl)cc21	203651454	JCPSUMGRTKEBKB-RXMQYKEDSA-N	182.415	1.119	0	50	ADAA	
NC[C@@H]1CSc2ccccc2O1	225144005	BGRLKUXLPVOZME-SSDOTTSWSA-N	181.260	1.498	0	50	ADAA	
Clc1ccc2c(n1)OCCN2	238532077	ANVNCDJLJLRPHB-UHFFFAOYSA-N	170.599	1.539	0	50	ADAA	in-vitro
O=C(O)c1cccc2ncc(O)cc12	238679024	SLEWWTDUGZSNJK-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
Cn1ncc(C2CCC2)c1CN	257814652	AVIMDQPLUNQZLB-UHFFFAOYSA-N	165.240	1.146	0	50	ADAA	
CO[C@H](CO)c1ccc(F)cc1	258656884	ZYRUZABXGYQLBP-SECBINFHSA-N	170.183	1.506	0	50	ADAA	
Oc1nncn1-c1cccc(F)c1	575442463	VYHDOCDGJCHHLK-UHFFFAOYSA-N	179.154	1.112	0	50	ADAA	
CC1(C)COC(c2ccc(N)cc2)=N1	99534	BKHAUEPGLXPTRW-UHFFFAOYSA-N	190.246	1.824	0	50	ADAA	
Nc1cc(F)ccc1C(=O)O	389796	LGPVTNAJFDUWLF-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
COC(=O)c1c(O)c(C)cc(C)c1O	401424	UNIABGIIHFGDCL-UHFFFAOYSA-N	196.202	1.501	0	50	ADAA	
CCC(C)(C)C(=O)O	404375	VUAXHMVRKOTJKP-UHFFFAOYSA-N	116.160	1.507	0	50	ADAA	in-vitro
CC(C)OP(=O)(O)OC(C)C	1529594	WZPMZMCZAGFKOC-UHFFFAOYSA-N	182.156	1.937	0	50	ADAA	in-vitro
Cc1cc(Cl)ccc1OCCN	2171893	XRNJQYPOXIRDCV-UHFFFAOYSA-N	185.654	1.986	0	50	ADAA	
CC(C)OC(=O)C1CC1	2540002	QEYGAMYURHNUMI-UHFFFAOYSA-N	128.171	1.348	0	50	ADAA	
CC(=O)c1c(C)nc2ccccn12	3880890	RMDMJJKMOQLKPC-UHFFFAOYSA-N	174.203	1.845	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1CN(C)C	4237833	XFKLXGABLWFCLC-UHFFFAOYSA-N	193.246	1.569	0	50	ADAA	in-vitro
CC(C)Cc1ncc[nH]1	5114439	RFXJLECGYGFJCI-UHFFFAOYSA-N	124.187	1.608	0	50	ADAA	in-vitro
NCc1nc(Cc2ccccc2)no1	6677131	GQASRVLTKCPNCP-UHFFFAOYSA-N	189.218	1.119	0	50	ADAA	in-vitro
C[C@H](O)[C@H]1C[C@@H](CC(=O)O)C1(C)C	8575822	JYNRDUMRXYBIKG-BIIVOSGPSA-N	186.251	1.504	0	50	ADAA	
NC[C@H](Cc1ccccc1F)C(=O)O	11979098	WZCLOOIHOICGMS-QMMMGPOBSA-N	197.209	1.028	0	50	ADAA	in-vitro
CCC(C(C)=O)C(C)=O	12405184	GUARKOVVHJSMRW-UHFFFAOYSA-N	128.171	1.191	0	50	ADAA	in-vitro
CNCc1nc2ccc(C)cc2[nH]1	15635435	CPBXKMCOBFSSIA-UHFFFAOYSA-N	175.235	1.591	0	50	ADAA	in-vitro
O=C(O)C1(F)CCCCC1	16158736	KPHYQWGKSTZREA-UHFFFAOYSA-N	146.161	1.743	0	50	ADAA	in-vitro
O=C(O)CCC(=O)[C@H]1CCCCC1=O	19864991	VIMBGBOPFXUTIT-ZETCQYMHSA-N	198.218	1.180	0	50	ADAA	
COC(=O)CC(=O)C1CCCCC1	34599464	MIOOVIILBQHHNK-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	
CN[C@H](C)Cc1cccc(F)c1	37992896	RRVAUTPWWWFYQT-MRVPVSSYSA-N	167.227	1.976	0	50	ADAA	in-vitro
COc1ccc2c(cnn2C)c1	75937283	OOEFSMREJFZPQM-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	
NCCCCN1CCC(F)(F)CC1	85652806	SLFHCDIAYMEENA-UHFFFAOYSA-N	192.253	1.456	0	50	ADAA	
C=CC(=O)N[C@H]1CCCSC1	135386085	KZPJXJLUYBEAFG-ZETCQYMHSA-N	171.265	1.184	0	50	ADAA	
COC1(OC)CCCCC1=O	137272895	XTIUZBZHFHGRIV-UHFFFAOYSA-N	158.197	1.119	0	50	ADAA	
Nc1nc2c(Cl)ncnc2s1	146647207	UYOPZAUUUUNIFV-UHFFFAOYSA-N	186.627	1.322	0	50	ADAA	
CC(C)(C)Nc1ccc(C(N)=O)cc1	202821991	XWLVKAQEHXFETO-UHFFFAOYSA-N	192.262	1.996	0	50	ADAA	
CC(C)N[C@H]1CC[C@@H](N)CC1	238156707	XBIIOWJDJMRYBO-KYZUINATSA-N	156.273	1.254	0	50	ADAA	
COc1ncc(F)cc1[C@@H](C)N	238414756	SNKPNKLWTBUEMR-RXMQYKEDSA-N	170.187	1.249	0	50	ADAA	
CN[C@]1(C)[C@H](C(C)C)CC[C@]1(C)O	252430964	WFYLMIPDAJFKSH-GARJFASQSA-N	185.311	1.782	0	50	ADAA	
CC(=O)c1cc(O)c(F)cc1F	258097661	XLXMBGLKANHZPM-UHFFFAOYSA-N	172.130	1.873	0	50	ADAA	
Cn1ccnc1CN1CCC=C(F)C1	335949530	MSZIEDAMWNUUBR-UHFFFAOYSA-N	195.241	1.479	0	50	ADAA	
C=CC(=O)N1CC[C@H]([C@@H]2CCCO2)C1	952880004	BEVQIFRXMJXCEN-UWVGGRQHSA-N	195.262	1.200	0	50	ADAA	
C[C@@H]1CCC[C@H](OCC(=O)O)[C@@H]1C	958528585	RBMZAZLKCZDWET-HLTSFMKQSA-N	186.251	1.912	0	50	ADAA	
CSCCC1CC(N)C1	1857783955	VEEJBWQNNYOIHV-UHFFFAOYSA-N	145.271	1.477	0	50	ADAA	
CC(=O)c1cc(N)ccc1O	157862	SXLHPBDGZHWKSX-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
Cc1ccc2nnc(Cl)n2n1	494674	NLSOOCAKGQUMNE-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	
CC(C)(C)NCCCCCO	1598625	HMGZRKISKAGOCK-UHFFFAOYSA-N	159.273	1.537	0	50	ADAA	
Cc1ccc(NCC(=O)O)cc1	1682041	CTFOHWIEFNJZHC-UHFFFAOYSA-N	165.192	1.492	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)c(Cl)c1	1746319	ZSBIMTDWIGWJPW-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	
Cc1nc(Cl)nc(Cl)n1	2039059	BFUGAHPTVMZLAC-UHFFFAOYSA-N	163.995	1.487	0	50	ADAA	
CN(CCCN)C(=O)OC(C)(C)C	2381620	PNQYAMWGTGWJDW-UHFFFAOYSA-N	188.271	1.202	0	50	ADAA	in-vitro
COc1ccc([C@H](C)N)cc1F	2528613	WGUPBBABCUKYCC-LURJTMIESA-N	169.199	1.854	0	50	ADAA	in-vitro
Clc1nc(Br)ns1	4241473	CXUWGEWQRCXJDC-UHFFFAOYSA-N	199.460	1.954	0	50	ADAA	in-vitro
Clc1c[nH]cn1	4771902	BQRBAXFOPZRMCU-UHFFFAOYSA-N	102.524	1.063	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]nc2ccccc12	6507027	YLKPTYMNELPKOL-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
COc1c(F)ccc(F)c1C(=O)O	16158098	LFXJCALGZMNDHA-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
CNc1ncccc1Cl	21510803	URNJJUZDJRFLQW-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
C[C@@H](NCCN(C)C)c1ccncc1	22147152	NJKLDKVSRPAXMJ-SNVBAGLBSA-N	193.294	1.294	0	50	ADAA	
CCc1cn2ccnc(Cl)c2n1	30677924	VLICETQWBPEXNS-UHFFFAOYSA-N	181.626	1.945	0	50	ADAA	in-vitro
Cc1cccc2ccc[n+]([O-])c12	39236397	PIOGDSHYODXWAK-UHFFFAOYSA-N	159.188	1.782	0	50	ADAA	
CC(C)OC(=O)N(F)F	71774321	LMXCSGPOLFPKBA-UHFFFAOYSA-N	139.101	1.602	0	50	ADAA	
Nc1cc([C@H]2C[C@H]3CC[C@H]2C3)[nH]n1	101419585	PAMCIAXKZJPQRO-FXQIFTODSA-N	177.251	1.896	0	50	ADAA	in-vitro
C1C[C@@H]2CNCC[C@H](C1)C2	258014408	NHQLDHXCWKTMQS-IUCAKERBSA-N	139.242	1.786	0	50	ADAA	
CN(C)[C@H]1CC[C@H](C(=O)O)CC1	263623358	GTUZTWPXWNPFPX-ZKCHVHJHSA-N	171.240	1.191	0	50	ADAA	
OCc1nccc(OC(F)F)c1F	307151138	CGLLWGHVMIXYHQ-UHFFFAOYSA-N	193.124	1.314	0	50	ADAA	
COC1(C(F)(F)F)CC(CN)C1	1857779428	QNIMDUHTQRGXIF-UHFFFAOYSA-N	183.173	1.303	0	50	ADAA	
Cc1ccc(N)c(C)n1	335270	WISXXOGOMDYNSN-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCCC[C@@H]1O	1081421	WOGRTPJVNNCUKN-SFYZADRCSA-N	172.224	1.101	0	50	ADAA	
Sc1nnc(-c2cccnc2)o1	1254432	QBLWWQDTKCIRSW-UHFFFAOYSA-N	179.204	1.420	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(N)cc1F	1574393	URXXVRGEJLUCNC-UHFFFAOYSA-N	168.171	1.366	0	50	ADAA	in-vitro
CCOc1cccc(O)c1	1680430	VBIKLMJHBGFTPV-UHFFFAOYSA-N	138.166	1.791	0	50	ADAA	in-vitro
CC[C@H](C)CCC(=O)O	2039451	DIVCBWJKVSFZKJ-LURJTMIESA-N	130.187	1.897	0	50	ADAA	in-vitro
CC1=NC(C)(C)C[C@@H](C)O1	2146688	LZSGJOXDYPFFQB-ZCFIWIBFSA-N	141.214	1.992	0	50	ADAA	
CSCCCOC(C)=O	2510288	LPZQTNIAYMRVMF-UHFFFAOYSA-N	148.227	1.303	0	50	ADAA	endogenous,in-man
CN(C)CCCNCc1cccs1	2518422	WNDWOEWEQBGZIE-UHFFFAOYSA-N	198.335	1.789	0	50	ADAA	
COc1cc(OC)c(OC)cc1CN	2524634	CXFDSHYASCMRFH-UHFFFAOYSA-N	197.234	1.171	0	50	ADAA	in-vitro
C[C@@H]1CC(O)C[C@@H](C)C1	4501401	WIYNOPYNRFPWNB-BQBZGAKWSA-N	128.215	1.803	0	50	ADAA	in-vitro
Clc1ccco1	6093511	YSMYHWBQQONPRD-UHFFFAOYSA-N	102.520	1.933	0	50	ADAA	
C[C@H](N)c1ccc2c(c1)OCCCO2	6667680	ZKYATSWXTBXDHA-QMMMGPOBSA-N	193.246	1.868	0	50	ADAA	in-vitro
NCCc1noc(-c2ccccc2)n1	8729361	LJMZXFYUBAAYIR-UHFFFAOYSA-N	189.218	1.238	0	50	ADAA	in-vitro
O=c1[nH]c2ccc(F)cc2s1	14984961	HCFZOCSVSDAYQF-UHFFFAOYSA-N	169.180	1.729	0	50	ADAA	in-vitro
CN[C@@H](C)C(C)C	19092181	LJLWVVCWBURGCC-LURJTMIESA-N	101.193	1.250	0	50	ADAA	in-vitro
Cn1ccnc1-c1cccc(N)c1	20217456	FDXRWEXMHPODFN-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	
COC(=O)CCc1ccc[nH]1	22063652	UBOXXEGSGUIRAJ-UHFFFAOYSA-N	153.181	1.120	0	50	ADAA	in-vitro
Brc1ccn2ncnc2c1	30677876	VGJYOOVSVQHZPL-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
C[C@H]1NCCCS1	33876536	KZWRWFXEEGOSCH-YFKPBYRVSA-N	117.217	1.059	0	50	ADAA	
O=C1CCCC[C@]12CCCO2	43214731	YOJIYPFKKGAVKW-VIFPVBQESA-N	154.209	1.679	0	50	ADAA	
CC(C)(O)C1=N[C@@H](C(C)(C)C)CO1	43220839	MNKXLAJVKRUKAN-SSDOTTSWSA-N	185.267	1.601	0	50	ADAA	
O=C(O)c1ccc2c(c1)COC2	47843754	QQYBGVFMYNTJDJ-UHFFFAOYSA-N	164.160	1.415	0	50	ADAA	in-vitro
Clc1cc(-c2ncon2)ccn1	59270608	CEXOKGILJXKETA-UHFFFAOYSA-N	181.582	1.785	0	50	ADAA	in-vitro
c1ccc2c(C3CNC3)c[nH]c2c1	71496680	MKTVSXQMFHOMLJ-UHFFFAOYSA-N	172.231	1.855	0	50	ADAA	
CC1(NC(=O)OC(C)(C)C)CC(=O)C1	97758880	DPLRVTIHVYBKPN-UHFFFAOYSA-N	199.250	1.633	0	50	ADAA	in-vitro
O=C(CC(=O)C(F)F)c1ccco1	100231519	RBNCWOLHQIFKHV-UHFFFAOYSA-N	188.129	1.687	0	50	ADAA	in-vitro
Cc1cccc([C@]2(C)CNCCO2)c1	147450185	OIKYKRFMAZXFFY-LBPRGKRZSA-N	191.274	1.830	0	50	ADAA	
CC(F)(F)c1cccc(N)n1	213762262	VHCFZWNHWCJZOB-UHFFFAOYSA-N	158.151	1.776	0	50	ADAA	
COC(=O)[C@@H]1C[C@H](C(C)(C)C)CCN1	214069812	ZACNDVFIFPCQGM-BDAKNGLRSA-N	199.294	1.574	0	50	ADAA	
NC(=O)c1cc(-c2ccncc2)ccn1	238544120	XTAMGNBDJIGUMW-UHFFFAOYSA-N	199.213	1.243	0	50	ADAA	
Oc1cc(F)cc([C@H]2CCCNC2)c1	238718817	YJTUEZHPRJAFLL-QMMMGPOBSA-N	195.237	1.998	0	50	ADAA	
CC1=CCC=CC=C[C@@H]2NC(=O)[C@@H]12	254505541	JBRNCZNAWJEWOA-UWVGGRQHSA-N	175.231	1.563	0	50	ADAA	
C[C@@H]1CN[C@H](C)[C@H]1C	299805624	YFZJBYQBYKUDMK-DSYKOEDSSA-N	113.204	1.250	0	50	ADAA	
NC(=O)Cn1ccnc1C1CCCC1	1923572217	CBRUUHQRKJRCQZ-UHFFFAOYSA-N	193.250	1.026	0	50	ADAA	
Nc1nsc(-c2ccccc2)n1	41925	WOZDQVLZCXNJPY-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
COc1cc2ccc(=O)oc2cc1O	57733	RODXRVNMMDRFIK-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	aggregator,endogenous,in-man
CCOC(=O)CCN1CCCCC1	119836	MPAWVDTVWPPKJQ-UHFFFAOYSA-N	185.267	1.426	0	50	ADAA	
Cc1cc(N)n(-c2ccccn2)n1	151224	BDTNHFVPZQIZFD-UHFFFAOYSA-N	174.207	1.158	0	50	ADAA	in-vitro
Cc1nc2ccc(N)cc2o1	168180	NNHTUFOCRUBQCF-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
c1ccc(NC[C@H]2CCCN2)cc1	389826	MCHWKJRTMPIHRA-LLVKDONJSA-N	176.263	1.851	0	50	ADAA	in-vitro
COc1ccc2c(c1)C(=O)OC2	400280	YEGQYRDJSUITQT-UHFFFAOYSA-N	164.160	1.366	0	50	ADAA	
COC(=O)c1cc2oc(C)cc2[nH]1	1345186	NJMHLPYIHMAHRE-UHFFFAOYSA-N	179.175	1.856	0	50	ADAA	
N=C(N)C1CCCC1	1433065	RMALUJUDHRIMQN-UHFFFAOYSA-N	112.176	1.113	0	50	ADAA	in-vitro
CCN(CC)C(=O)c1ccncc1	1691733	CDQAJSRQKGFYDY-UHFFFAOYSA-N	178.235	1.564	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1cccc(F)c1F	2169774	LBJOAPZLJUKPRG-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	
COCCNCc1ccc(OC)cc1	2383006	RXQJAXYUATYDOM-UHFFFAOYSA-N	195.262	1.431	0	50	ADAA	in-vitro
CCC(=O)c1cccc(C(=O)O)c1	2579855	GJXGVUOQOFRNKR-UHFFFAOYSA-N	178.187	1.978	0	50	ADAA	
Cc1ccc2[nH]cc(CO)c(=O)c2c1	5350151	BRNXLMHMXUEFTG-UHFFFAOYSA-N	189.214	1.329	0	50	ADAA	
O=C(O)C1=NN=C(c2ccccc2)C1	6667056	LJKOJGJFZDZNJG-UHFFFAOYSA-N	188.186	1.320	0	50	ADAA	
C[S@](=O)c1ccccc1C(=O)O	7698895	JVYFTEBQXOBPAB-GFCCVEGCSA-N	184.216	1.122	0	50	ADAA	in-vitro
Cn1cc(Cl)cc1C(=O)O	7986287	BLQFVHZDNOJQFF-UHFFFAOYSA-N	159.572	1.377	0	50	ADAA	in-vitro
N[C@@H]1CCc2c(F)cc(F)cc21	8699613	PMEWWUGTAKIVBC-SECBINFHSA-N	169.174	1.911	0	50	ADAA	
CCN(CC)C(=O)c1cccc(O)c1	19837004	QDQUCSOCEMEZOC-UHFFFAOYSA-N	193.246	1.874	0	50	ADAA	in-vitro
CCc1c(OC)cccc1C(=O)O	35570085	RXCOEMMGBRUEEG-UHFFFAOYSA-N	180.203	1.956	0	50	ADAA	in-vitro
COc1cc([C@@H](C)N)ccc1F	36436915	ZYUQFKDHMDFLHO-ZCFIWIBFSA-N	169.199	1.854	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)c1ccccc1	37624047	DZIQUZJSNSZOCH-QMMMGPOBSA-N	164.204	1.963	0	50	ADAA	in-vitro
COc1ccc(N=O)c(O)c1	38821552	RNBFLAJNUZQUIK-UHFFFAOYSA-N	153.137	1.799	0	50	ADAA	
Cc1cc(O)cc2cn[nH]c12	39059076	MVBZFNRZRZEZRW-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
Cc1c(C(=O)O)ccc2c1OCCO2	39185509	YBPIZYYGBWSBKO-UHFFFAOYSA-N	194.186	1.464	0	50	ADAA	in-vitro
Nc1nc2ccncc2s1	40448585	CUPNTGIGCVTGFR-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
COc1nccc(N)c1Cl	40566687	QYPDHIZVPNIDEZ-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)Nc1cc[nH]n1	42413931	RZIAELOQCATLDL-UHFFFAOYSA-N	183.211	1.757	0	50	ADAA	in-vitro
CC1(C[C@H]2CCC(=O)C2)OCCO1	43198783	PVKFDXCOJHGGTA-QMMMGPOBSA-N	184.235	1.509	0	50	ADAA	
CC(C)=CCC[C@H](O)CO	43762659	RRSVNXZHFCGASC-QMMMGPOBSA-N	144.214	1.086	0	50	ADAA	
OCCc1ccc2occc2c1	44380838	DHMMVORZGKYTQM-UHFFFAOYSA-N	162.188	1.968	0	50	ADAA	in-vitro
CCNc1cc(C(=O)OC)ccc1N	52507992	LGDZRELWDOJOES-UHFFFAOYSA-N	194.234	1.487	0	50	ADAA	
Cc1cc(C(=O)O)c(Cl)cn1	71864200	GARAUIFEOTVPAO-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	
CN[C@H](C(C)C)C(F)(F)F	78678329	KJFAZMSMBYNUOV-RXMQYKEDSA-N	155.163	1.793	0	50	ADAA	
Nc1cc2c(F)cccc2cn1	91692366	GGVILZNUGKTWQO-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
C[C@@H]1C=CC[C@H](C(=O)O)[C@]1(C)C(=O)O	101047899	TUAFRRPWYORNLJ-BRDIYROLSA-N	198.218	1.374	0	50	ADAA	
O=C(O)[C@@]1(F)CCCC=C1F	110916186	ZQWFJWHCESINQJ-SSDOTTSWSA-N	162.135	1.817	0	50	ADAA	
COC(=O)[C@@H]1Cc2cc(C)ccc2O1	196532739	IQEDYGOEXHXIOB-JTQLQIEISA-N	192.214	1.472	0	50	ADAA	
Nc1nccc(C(F)(F)F)c1CO	238697959	RMJDRGXFTDZOSL-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
CC(C)n1ncc(C=O)c1F	238854937	PRENLDIVNFVDSD-UHFFFAOYSA-N	156.160	1.416	0	50	ADAA	
N[C@@H]1CCOC12CCCC2	258620219	WQUXLLOXLHVXLX-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
NCc1cccc(F)c1	152271	QVSVMNXRLWSNGS-UHFFFAOYSA-N	125.146	1.284	0	50	ADAA	in-vitro
O=C(O)[C@@H]1OCCc2ccccc21	173741	ZHCPCHSZBGPHCK-SECBINFHSA-N	178.187	1.385	0	50	ADAA	in-vitro
COc1ccccc1O[C@H](C)C(=O)O	265140	OPYAFQUFAKCNPN-SSDOTTSWSA-N	196.202	1.547	0	50	ADAA	biogenic,in-vitro
O=C1CCC(=O)N1c1ccccc1	368993	ZTUKZULGOCFJET-UHFFFAOYSA-N	175.187	1.340	0	50	ADAA	in-vitro
O=C(O)Cn1ccc2ccccc21	410253	WQJFIWXYPKYBTO-UHFFFAOYSA-N	175.187	1.726	0	50	ADAA	in-vitro
O=C(Nc1nccs1)C1CC1	512443	JXLKHZWUKANKPW-UHFFFAOYSA-N	168.221	1.492	0	50	ADAA	
NC1(c2ccccc2)CC1	967234	OYRBDGKUVUVWRI-UHFFFAOYSA-N	133.194	1.634	0	50	ADAA	in-vitro
O=C(O)C[C@@H]1C[C@@H]2CC[C@H]1C2	1317723	FYHBMPWRHCWNBC-CSMHCCOUSA-N	154.209	1.897	0	50	ADAA	
O=C(O)c1cnc(Cl)s1	1394516	HNJOKQPEJIWTRF-UHFFFAOYSA-N	163.585	1.495	0	50	ADAA	in-vitro
COC(=O)CCCCCCCCO	1610403	RIZOOQYPYGPBOC-UHFFFAOYSA-N	188.267	1.882	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC[C@@H](N)C2	2038192	WASIYUSITZITPW-SNVBAGLBSA-N	177.247	1.511	0	50	ADAA	in-vitro
CCOC(=O)CCCC(C)=O	2534768	MGPSIDGTLFKDEY-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	
Cc1nc(-c2cccc(C=O)c2)no1	3880885	UEKHVFDHZRFETL-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	in-vitro
C[C@H]1CC(O)C[C@H](C)C1	4501402	WIYNOPYNRFPWNB-RNFRBKRXSA-N	128.215	1.803	0	50	ADAA	in-vitro
CCOC(=O)c1c[nH]nc1C(C)C	8700047	CBQOEYAQFVRTNV-UHFFFAOYSA-N	182.223	1.710	0	50	ADAA	in-vitro
C[C@H](O)c1ccc([C@@H](C)O)cc1	12341424	BHCGGVIVFXWATI-OCAPTIKFSA-N	166.220	1.793	0	50	ADAA	
CNCc1noc(-c2ccccc2)n1	19089859	ALHZMUMXANRXSM-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	in-vitro
Cc1cccc2ncc(CO)n12	19091587	MVDFZQQVFPAFCJ-UHFFFAOYSA-N	162.192	1.135	0	50	ADAA	in-vitro
Cc1cc(C=O)sn1	20443687	JDFGXGKKMJLLLD-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
O=Cc1ncn2ccccc12	24728746	FBNBTPDUMOHHFF-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
O=C(c1ccsc1)N1CCOCC1	32731163	CVCGKOSFBQOBOD-UHFFFAOYSA-N	197.259	1.221	0	50	ADAA	
CC[C@@H](C[C@@H](CC)C(=O)O)C(=O)O	35874450	CEAKZVDHZILFGK-KNVOCYPGSA-N	188.223	1.598	0	50	ADAA	
COC(=O)c1ccc(C(C)=O)s1	39410194	ZZCGDQGSNGPPBQ-UHFFFAOYSA-N	184.216	1.737	0	50	ADAA	in-vitro
Fc1cccc(N[C@@H]2CCCNC2)c1	43324210	JQKIQZWCNBXONS-LLVKDONJSA-N	194.253	1.990	0	50	ADAA	
O=C(O)[C@H]1CCCCC[C@H]1C(=O)O	43761957	PTKFWXSRNGLQIH-KNVOCYPGSA-N	186.207	1.352	0	50	ADAA	
Cc1c(Cl)cnc2c1OCCO2	66054446	RQMBKYDYKXCDAB-UHFFFAOYSA-N	185.610	1.815	0	50	ADAA	in-vitro
C(=C/N1CCOCC1)\c1ccccc1	71773607	XWLLGMTXHZNRDQ-VOTSOKGWSA-N	189.258	1.990	0	50	ADAA	
Cn1c(C=O)cc2cccnc21	82405339	YRFPWXFKMTZSKS-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	
O=C(O)c1ccc2c(c1)OCCC2	82870126	PMBKBKXGTAPJGU-UHFFFAOYSA-N	178.187	1.710	0	50	ADAA	in-vitro
CCOc1ncc(Cl)cc1N	83570734	YVKZJKBPTAJFKV-UHFFFAOYSA-N	172.615	1.716	0	50	ADAA	in-vitro
COC(=O)C1CN(C2CCCC2)C1	85210118	YJCDPYTUKIJNNS-UHFFFAOYSA-N	183.251	1.034	0	50	ADAA	in-vitro
CC(=O)CC(=O)c1ccccc1O	100010985	FAIACLOKYTYHSR-UHFFFAOYSA-N	178.187	1.554	0	50	ADAA	in-vitro
C[C@@]12CCC[C@@H](O)[C@H]1C2	101138001	IYHFQMCKRKRGHN-PRJMDXOYSA-N	126.199	1.557	0	50	ADAA	
CC1C[C@@H]2CC[C@H](C1)N2	141048905	CPTOIRJUTARRLY-IEESLHIDSA-N	125.215	1.537	0	50	ADAA	
C[C@@H]([C@@H]1CCNC1)N1CCCC1	238431129	YJFKQBKLZOOPFI-VHSXEESVSA-N	168.284	1.080	0	50	ADAA	
CC1(C)C[C@@H]1[C@@H](N)C(F)(F)F	575476473	RXWQHDXXCVZOTO-RFZPGFLSSA-N	167.174	1.922	0	50	ADAA	
NC[C@@H]1CCC[C@@H](C(F)(F)F)O1	669371598	JIFZIESCAUWHNQ-WDSKDSINSA-N	183.173	1.445	0	50	ADAA	
NCC12CC(C(F)(F)F)(C1)C2	675050815	NSWKDQRUDSLKBW-UHFFFAOYSA-N	165.158	1.678	0	50	ADAA	
C[C@@H]1C[C@H](N)CN[C@H]1C1CCCCC1	757213825	RDDGEYVVCMNENK-ADEWGFFLSA-N	196.338	1.892	0	50	ADAA	
CC12CC(N)(C1)C(C)(C)O2	1536221424	FCALZFOTXMVUTL-UHFFFAOYSA-N	141.214	1.045	0	50	ADAA	
O=C(O)c1cccc2c1COCCN2	1857530195	VGVAUCBBGUVFPJ-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	
N=C1NCc2ccccc21	127291	MTKKGHVQPVOXIL-UHFFFAOYSA-N	132.166	1.115	0	50	ADAA	in-vitro
OCCn1cnc2ccccc21	154684	DJRLXHBFATVHJX-UHFFFAOYSA-N	162.192	1.029	0	50	ADAA	in-vitro
Nc1cc(O)c(Cl)cc1F	167400	AFZLCOLNTRPSIF-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	in-vitro
CCCN1CCC(N2CCCC2)CC1	182052	YUDYOZMCTYRVGA-UHFFFAOYSA-N	196.338	1.957	0	50	ADAA	
CCOc1ccc(NC(C)=O)c(N)c1	235544	PTNZBDTVFQBGST-UHFFFAOYSA-N	194.234	1.626	0	50	ADAA	
Oc1cccc2ncccc12	336735	GYESAYHWISMZOK-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
Nc1ccc(Cl)cc1	403225	QSNSCYSYFYORTR-UHFFFAOYSA-N	127.574	1.922	0	50	ADAA	in-vitro
C/C=C(\C)C(=O)OCC	897516	OAPHLAAOJMTMLY-GQCTYLIASA-N	128.171	1.516	0	50	ADAA	endogenous,in-man
C1=CC2C=CC1C2	1591974	SJYNFBVQFBRSIB-UHFFFAOYSA-N	92.141	1.749	0	50	ADAA	in-vitro
CCC[C@@](C)(O)CC	1641302	KYWJZCSJMOILIZ-ZETCQYMHSA-N	116.204	1.948	0	50	ADAA	
CCc1ccccc1N	1690957	MLPVBIWIRCKMJV-UHFFFAOYSA-N	121.183	1.831	0	50	ADAA	
CCOCCC(OCC)OCC	1697297	LGICWIVABSMSDK-UHFFFAOYSA-N	176.256	1.812	0	50	ADAA	
CC1=NCCn2cccc21	2464491	UQKRKTNWNQKYDK-UHFFFAOYSA-N	134.182	1.311	0	50	ADAA	
Cc1nn([C@@H](C)C(=O)O)cc1Cl	2731913	SSLNORZCZMFOLG-YFKPBYRVSA-N	188.614	1.491	0	50	ADAA	
C1CC[C@@H]([C@H]2CCCO2)NC1	3734713	PJAGHHVZXCREQH-DTWKUNHWSA-N	155.241	1.308	0	50	ADAA	in-vitro
NC[C@H](O)c1ccnc2ccccc12	4240553	MNGZCIYMAKPCDV-NSHDSACASA-N	188.230	1.227	0	50	ADAA	
CC/C=C\CCO	4658605	UFLHIIWVXFIJGU-ARJAWSKDSA-N	100.161	1.335	0	50	ADAA	endogenous,in-man
Cc1cc(C)n(C[C@H](C)CN)n1	4992789	GWBNJWRTQWHBAR-SSDOTTSWSA-N	167.256	1.095	0	50	ADAA	in-vitro
O=C(Nc1ccccc1)[C@H]1CCCO1	5774601	NTBZYNPSZZIZLS-SNVBAGLBSA-N	191.230	1.804	0	50	ADAA	
CCc1noc(C)c1C(=O)NC(C)C	13331125	HKWGAMYDHUHASZ-UHFFFAOYSA-N	196.250	1.684	0	50	ADAA	
C[C@H](C1CCNCC1)N1CCCC1	16698320	OWZYCRVGUAGGFJ-SNVBAGLBSA-N	182.311	1.470	0	50	ADAA	
N[C@@H]1CCc2sccc21	19727509	IVLUVSDYAOCOJQ-ZCFIWIBFSA-N	139.223	1.694	0	50	ADAA	
c1coc(-c2ccnc3nncn23)c1	20745507	RHDWYNCGYOPBSI-UHFFFAOYSA-N	186.174	1.384	0	50	ADAA	
C/C=C/C(=O)O[C@H](C)COCCC	25624357	CWQGZCDGEMKQAA-OTQAPUNGSA-N	186.251	1.921	0	50	ADAA	
C[C@@H](O)c1cnc2ccccn12	31935508	JUVJDDJICZFPNX-SSDOTTSWSA-N	162.192	1.388	0	50	ADAA	in-vitro
Cc1ccc(CCO)o1	34621570	FSHSNCBFUWPMKX-UHFFFAOYSA-N	126.155	1.123	0	50	ADAA	
Cc1ccc(N2CCCC2=O)c(N)c1	36245287	IHNQMLSTCVEMCR-UHFFFAOYSA-N	190.246	1.704	0	50	ADAA	
NCC1(N2CCCC2)CCCC1	38960056	BOMNBFHSTDTMEF-UHFFFAOYSA-N	168.284	1.354	0	50	ADAA	in-vitro
C=C(F)F	40454360	BQCIDUSAKPWEOX-UHFFFAOYSA-N	64.034	1.397	0	50	ADAA	in-vitro
CNC(=O)[C@@H](C)Oc1ccc(F)cc1	41393151	YDWKLGRLIPCIIG-SSDOTTSWSA-N	197.209	1.339	0	50	ADAA	
Nc1ccnc(Cl)c1C(=O)O	95708211	KSWQBRYDZAEYQP-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
O=C1[C@H]2CC[C@H]1[C@H](N1CCCC1)CC2	100744678	AQIRYCHYVBAVOC-GARJFASQSA-N	193.290	1.840	0	50	ADAA	
Cc1c(C)[n+](=O)c2ccccc2n1O	111390685	WCVAWFVBJXMJFZ-UHFFFAOYSA-N	191.210	1.410	0	50	ADAA	
CCOC(=O)CCc1cncc(N)c1	199818773	BFRDDNFOEVMVNI-UHFFFAOYSA-N	194.234	1.160	0	50	ADAA	in-vitro
O=[S@@](O)c1cnccc1Cl	202651599	NUPLNCSQIRUUKF-UHFFFAOYSA-N	177.612	1.316	0	50	ADAA	
CC(C)=CC[C@]1(CO)CCCNC1	238158380	UQNAMCCVCXCRFQ-LLVKDONJSA-N	183.295	1.705	0	50	ADAA	
NC[C@@H]1CC[C@@H]2[C@@H](C1)C2(F)F	958536076	CGMSUEJEXOQAGJ-FSDSQADBSA-N	161.195	1.627	0	50	ADAA	
C=CC(=O)Nc1noc2c1CCCC2	1875388227	RXMCGBPKNUXECD-UHFFFAOYSA-N	192.218	1.678	0	50	ADAA	
N=C(N)c1cccs1	19906	QSELGEUCFNFITD-UHFFFAOYSA-N	126.184	1.032	0	50	ADAA	in-vitro
O=C(O)CCSc1ccccn1	113940	WXKRKQBCEWPFLB-UHFFFAOYSA-N	183.232	1.648	0	50	ADAA	in-vitro
CC(=O)N1CCc2ccc(N)cc21	153931	LOZKZWIQDVEDCQ-UHFFFAOYSA-N	176.219	1.178	0	50	ADAA	
N=C(N)c1cc(Cl)nc(Cl)c1	163105	SLISMJRYQHIDMO-UHFFFAOYSA-N	190.033	1.672	0	50	ADAA	
c1cc2nccnc2cn1	331900	TYLGVQVJCVFREB-UHFFFAOYSA-N	131.138	1.025	0	50	ADAA	in-vitro
C=COC(=O)c1ccccc1	395557	KOZCZZVUFDCZGG-UHFFFAOYSA-N	148.161	1.987	0	50	ADAA	in-vitro
COc1c(Cl)cc[n+]([O-])c1C	404036	TWXMQDRFBLSXFN-UHFFFAOYSA-N	173.599	1.290	0	50	ADAA	in-vitro
CCOC(=O)[C@H](O)c1ccccc1	407065	SAXHIDRUJXPDOD-SECBINFHSA-N	180.203	1.283	0	50	ADAA	in-vitro
CCCOc1cncc(C)n1	1560639	RSYNIAMYGDKFMO-UHFFFAOYSA-N	152.197	1.574	0	50	ADAA	
CCC[C@H](O)C(C)C	1592400	RGRUUTLDBCWYBL-ZETCQYMHSA-N	116.204	1.803	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc(Cl)c1N	2243830	QDVXQZIEVDLRRT-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
N[C@@H](CCc1ccccc1)CC(=O)O	2244340	CJJYCYZKUNRKFP-JTQLQIEISA-N	193.246	1.421	0	50	ADAA	in-vitro
N=C(N)c1ccc2cc(O)ccc2c1	2516802	ULKSSXOMKDEKPC-UHFFFAOYSA-N	186.214	1.829	0	50	ADAA	in-vitro
COc1ccnc(Cl)n1	2557102	BDXYNMVQMBCTDB-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
COc1cc(C[C@H](C)N)ccc1O	3644762	GPBOYXOSSQEJBH-ZETCQYMHSA-N	181.235	1.291	0	50	ADAA	world
C[C@@H]1CNc2ccccc2NC1=O	3865935	NSAVOLZYPAFSLW-SSDOTTSWSA-N	176.219	1.687	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](O)CC[C@H]1C	4743567	ZBAXJUPCYVIBSP-CSMHCCOUSA-N	128.215	1.803	0	50	ADAA	in-vitro
Cc1nc2ccccc2[nH]c1=O	8615434	BMIMNRPAEPIYDN-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
OCCCc1nc2ccccc2[nH]1	11535800	CQFSGSFSOWEIGO-UHFFFAOYSA-N	176.219	1.488	0	50	ADAA	in-vitro
Oc1ccc2cnoc2c1	18615134	OBSZDVDXNVEDKQ-UHFFFAOYSA-N	135.122	1.533	0	50	ADAA	in-vitro
O=C1CCN(CC(F)(F)F)CC1	19474267	ZMVHYBSUJMJFMI-UHFFFAOYSA-N	181.157	1.214	0	50	ADAA	in-vitro
Nc1ccc(N2CCCCC2)cn1	19868173	NEUQZUUDMLYGQM-UHFFFAOYSA-N	177.251	1.654	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2cccnc12	37593645	LFOJQCBWPFHMJU-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
NCC1CC(OCc2ccccc2)C1	72208876	UETORNMTFRTONA-UHFFFAOYSA-N	191.274	1.941	0	50	ADAA	in-vitro
CCOC(=O)N1C[C@H]2CC[C@H]1CC2=O	111340733	GCHPMCMRBLSVMZ-SFYZADRCSA-N	197.234	1.196	0	50	ADAA	
Nc1nccc(C(F)(F)F)c1N	113225433	GWABXOGIRRPNDK-UHFFFAOYSA-N	177.129	1.265	0	50	ADAA	
CNS(=O)(=O)[C@H](C)c1ccccc1	144266319	YTDGYEVCKSVELT-MRVPVSSYSA-N	199.275	1.297	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccc(F)c(N)c1	144843873	GQVVSIVOVOFWBK-UHFFFAOYSA-N	197.209	1.514	0	50	ADAA	
CCN(CC)[C@H]1CCNC1(C)C	306761454	ZOBXCVURYFDGCP-VIFPVBQESA-N	170.300	1.469	0	50	ADAA	
O=C(NCc1cnoc1)OC1CCC1	585134597	BKMXITXKNWSZSZ-UHFFFAOYSA-N	196.206	1.453	0	50	ADAA	
CC(=O)Oc1ccc(C(=O)O)cc1	225517	GDBUZIKSJGRBJP-UHFFFAOYSA-N	180.159	1.310	0	50	ADAA	in-vitro
Nc1cc(=O)oc2ccccc12	337346	AHZAKFLOHIRCDU-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	in-vivo
COc1cc(Cl)ccc1CO	403428	AXXPZAITCCIOIA-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	in-vitro
COc1ccsc1C(=O)O	1396995	LSSMRBBQCHSDNS-UHFFFAOYSA-N	158.178	1.455	0	50	ADAA	in-vitro
COc1ccc(OCCN)cc1	2144794	YXRCDWIZAGWUBL-UHFFFAOYSA-N	167.208	1.033	0	50	ADAA	in-vitro
CC(=O)C(=O)OCCC(C)C	2561201	LBKWGGFVEDOVEP-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	endogenous,in-man
CCC[C@H](O)[C@@H](C)[C@@H](C)O	3851370	ZMWAURRHTDCQCX-RNJXMRFFSA-N	146.230	1.164	0	50	ADAA	
CCSc1ncc(C=O)cn1	4487039	GFSPUASKPCHMEW-UHFFFAOYSA-N	168.221	1.401	0	50	ADAA	in-vitro
CC(C)[n+]1ccccc1	5285151	DWRVKCFZZJZSJX-UHFFFAOYSA-N	122.191	1.555	0	50	ADAA	
CCCCNCc1cccn1C	7261745	RXKWPINKZUKOKE-UHFFFAOYSA-N	166.268	1.915	0	50	ADAA	
OCCCN1CCc2ccccc2C1	15635564	QSLXFERGRCSOAH-UHFFFAOYSA-N	191.274	1.427	0	50	ADAA	
CCC1(CN)CCC1	19091827	YXHXWNKVIZEDET-UHFFFAOYSA-N	113.204	1.525	0	50	ADAA	in-vitro
COc1ncc(Cl)cc1F	38536972	URXHTRZQQSCUAD-UHFFFAOYSA-N	161.563	1.883	0	50	ADAA	in-vitro
Cc1ccc(-c2nnc(O)o2)cc1	38538371	DYYZGRGLBXGSSQ-UHFFFAOYSA-N	176.175	1.751	0	50	ADAA	in-vitro
O=CNCc1cccc(F)c1	39088551	KOWSBYDGBOMGAC-UHFFFAOYSA-N	153.156	1.072	0	50	ADAA	
COC(=O)Cc1ccc(F)cc1F	40571810	PSJRCJPFUFWIJU-UHFFFAOYSA-N	186.157	1.680	0	50	ADAA	
C[C@]1(O)CCC[C@H]2C[C@H]21	43761700	MLCSQPJVFGFBLU-RNJXMRFFSA-N	126.199	1.557	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@H]2O[C@H]2C1	95708230	ALEAMASTTOYSRW-RNJXMRFFSA-N	170.208	1.117	0	50	ADAA	
CN[C@H]1C[C@H]2CC[C@H]1C2	201409774	RNIJSZGJNGTOTB-FXQIFTODSA-N	125.215	1.394	0	50	ADAA	
O[C@H]1CC[C@@H]1OCc1ccccc1	211662368	CGOHFDBJVNRTHG-QWRGUYRKSA-N	178.231	1.727	0	50	ADAA	
C[C@@H]1CCCN1CC(=O)OC(C)(C)C	223028934	AABGLGIWVAZBPI-SECBINFHSA-N	199.294	1.812	0	50	ADAA	
CC1(C)[C@@H](O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	257358733	WBSZSZBRISWNDQ-JYRVZRIJSA-N	194.274	1.186	0	50	ADAA	
CC(F)(F)C1(CN)CC1	257828382	IKNZCLMMBPOYHP-UHFFFAOYSA-N	135.157	1.381	0	50	ADAA	
Fc1cnc(N[C@H]2CC[C@H](F)C2)nc1	306622457	CUQSFYOJIQZEEY-XPUUQOCRSA-N	199.204	1.918	0	50	ADAA	
COC(=O)[C@@H]1CC[C@H]2[C@H](C1)C2(F)F	1327194901	STPFIHCMBZUFIM-VQVTYTSYSA-N	190.189	1.841	0	50	ADAA	
COc1ccc(C(=O)O)n2nccc12	1875349716	JTUQFBAKCXMRDG-UHFFFAOYSA-N	192.174	1.041	0	50	ADAA	
COc1cccc(CON)c1	168978	KBXVIQKLRHKPEJ-UHFFFAOYSA-N	153.181	1.086	0	50	ADAA	in-vitro
CCOC(=O)OCC	388482	OIFBSDVPJOWBCH-UHFFFAOYSA-N	118.132	1.179	0	50	ADAA	in-man
CC(C)(CO)[C@@H](O)c1ccncc1	391379	XPDJJCYEVIOFLR-VIFPVBQESA-N	181.235	1.134	0	50	ADAA	
COC(=O)c1cc(OC)ccc1OC	400544	AKAPOSLZQKGWGT-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1cc(F)ccc1F	405101	PATKDMCCMCSATF-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	in-vitro
CC1=CCC=C[C@H]1C(=O)O	409313	GYUSHSKDGRZQOB-SSDOTTSWSA-N	138.166	1.593	0	50	ADAA	in-vitro
c1cnc(N2CCSCC2)nc1	433029	NOGBNEIHMYECHH-UHFFFAOYSA-N	181.264	1.030	0	50	ADAA	
CC[C@H](C)[C@@H](CC)C(N)=O	1664878	QRCJOCOSPZMDJY-NKWVEPMBSA-N	143.230	1.544	0	50	ADAA	investigational
CCC(N)(CC)CC	2047252	JLEIRAYWBMNMKU-UHFFFAOYSA-N	115.220	1.914	0	50	ADAA	in-vitro
NCCc1cc(F)ccc1F	2380367	DLRBTZWRKKEPKT-UHFFFAOYSA-N	157.163	1.466	0	50	ADAA	in-vitro
COc1ccc(F)c(F)c1C=O	2389407	AKOJAYHBKACKNJ-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CN(CC(=O)O)C1	11798104	WCQUMQKXPXSKSM-YUMQZZPRSA-N	171.240	1.049	0	50	ADAA	
CCCCNC(=O)c1ccc(N)cc1	12138063	FLXMHAHQLCYFOI-UHFFFAOYSA-N	192.262	1.799	0	50	ADAA	in-vitro
COc1ccc(CON)c(OC)c1	19733288	HNACNYOQQGUSRD-UHFFFAOYSA-N	183.207	1.094	0	50	ADAA	
CC[C@H](CN)N1CCCCC1	23070855	GAESVMYMWLXWCU-SECBINFHSA-N	156.273	1.210	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)C(=O)C(C)(C)C	39389466	OXHBIQUYDSLUAH-SSDOTTSWSA-N	186.251	1.801	0	50	ADAA	
Cc1cc(C(=O)O)c(C(=O)O)s1	39947449	QJPLLRMTCIBCFS-UHFFFAOYSA-N	186.188	1.453	0	50	ADAA	in-vitro
NCc1ccc(-c2ncon2)cc1	66324415	VRTGDVLIPISYLR-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	in-vitro
N=C(N)CCCc1ccccn1	71788863	RNEQVDCRRIDCBX-UHFFFAOYSA-N	163.224	1.340	0	50	ADAA	
C[C@H]1C[C@H](c2ccccc2N)C(=O)N1	96027018	KRWZJDIYEBOJSW-IONNQARKSA-N	190.246	1.261	0	50	ADAA	
CC(C)(O)[C@H]1CC[C@](C)(O)CC1	100020220	RBNWAMSGVWEHFP-WAAGHKOSSA-N	172.268	1.699	0	50	ADAA	world
CCOC(=O)[C@H]1CC[C@@H](CO)CC1	114343089	ZVWQHGKXYFSVEU-KYZUINATSA-N	186.251	1.348	0	50	ADAA	
CCN1N=CC[C@H]1C	231221799	JSOODOAWWSZHPL-ZCFIWIBFSA-N	112.176	1.086	0	50	ADAA	
COC(=O)[C@@H]1CCCC1(F)F	238854909	PLOMQPMDUPEXSF-YFKPBYRVSA-N	164.151	1.595	0	50	ADAA	in-vitro
CO[C@H](CO)C1CCCCC1	258512647	LNALEAXSEZHKAD-SECBINFHSA-N	158.241	1.574	0	50	ADAA	
Nc1cc(F)ccc1-n1ccnc1	128598	DCSCOECASPLFFN-UHFFFAOYSA-N	177.182	1.594	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)c1ccc(F)cc1	140710	CPGFMWPQXUXQRX-QMMMGPOBSA-N	183.182	1.300	0	50	ADAA	in-vitro
Nc1nc(CN2CCCCC2)cs1	246273	HHQPZGLNMNUGFQ-UHFFFAOYSA-N	197.307	1.711	0	50	ADAA	
CNC(=O)c1ccc(F)cc1	398480	PIHJUDHVYWCZLS-UHFFFAOYSA-N	153.156	1.185	0	50	ADAA	in-vitro
CCOC(=O)CSCC	1603334	NXPMXDWMIGAPCN-UHFFFAOYSA-N	148.227	1.303	0	50	ADAA	
COc1nc(Cl)nc(Cl)n1	1682031	JKAPWXKZLYJQJJ-UHFFFAOYSA-N	179.994	1.187	0	50	ADAA	
Cc1ccc(NN)c(Cl)c1	2386414	UGRIORRVCWZOFX-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
CCc1ccc(S(C)(=O)=O)cc1	2511103	FUXCCEDMMZBTRW-UHFFFAOYSA-N	184.260	1.653	0	50	ADAA	
SC1=N[C@@H]2CCCC[C@H]2N1	5133957	INYFNNKRGLROQV-PHDIDXHHSA-N	156.254	1.187	0	50	ADAA	in-vitro
Cc1noc(N)c1Cl	12336381	QMZMMMMDQVQCHL-UHFFFAOYSA-N	132.550	1.219	0	50	ADAA	in-vitro
COc1cccc2c(=O)cc[nH]c12	17313265	DJVLMLGPDKKYJW-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	in-vitro
CC(C)c1n[nH]c(=S)n1C	17957867	GYHLFQXWXOVOKL-UHFFFAOYSA-N	157.242	1.601	0	50	ADAA	in-vitro
Cc1cc(C)cc(NC(=O)C(=O)O)c1	19093312	YAYQBMCWKKCSDG-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@@H]1N1CCNCC1	19735301	ZYJADGWLXSPEIR-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	
Nc1c(F)cc(F)cc1C(=O)O	20475942	NORJRQVQTYNLAO-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
Cc1c(F)c(=O)oc2cc(O)ccc12	26476322	CIYZSGNYEIUQSB-UHFFFAOYSA-N	194.161	1.946	0	50	ADAA	
O=C1C[C@H]2CCC[C@@](O)(C1)C2	29415195	ORACVJSFGOAVME-APPZFPTMSA-N	154.209	1.271	0	50	ADAA	
Nc1cccc(N2CCC(O)CC2)c1	34959031	ZIYSSWGWBNTKFR-UHFFFAOYSA-N	192.262	1.230	0	50	ADAA	in-vitro
O=C(O)c1csc(NC2CC2)n1	36047686	UDCFYQZUJUDUKW-UHFFFAOYSA-N	184.220	1.416	0	50	ADAA	in-vitro
Clc1ncnc2c1CCC2	39595028	QFBRTAZCGKXPJK-UHFFFAOYSA-N	154.600	1.619	0	50	ADAA	in-vitro
Cc1scnc1[C@@H](C)N	41626801	WOPCSOJXCUJWRX-SCSAIBSYSA-N	142.227	1.471	0	50	ADAA	
CC[C@@](O)(CN(C)C)c1ccccc1	44126397	TXXOHRYHPSLKNY-GFCCVEGCSA-N	193.290	1.846	0	50	ADAA	in-vitro
C1CC[C@H](C2CC2)OC1	45069366	MOXYAWIWXVOFST-MRVPVSSYSA-N	126.199	1.966	0	50	ADAA	
COc1ccc(N)c(S)c1	56677959	QHALDOSHHZPRRB-UHFFFAOYSA-N	155.222	1.566	0	50	ADAA	in-vitro
Nc1cccc(-c2cccc(=O)[nH]2)c1	65337624	UAVKFUCNJPJKMI-UHFFFAOYSA-N	186.214	1.624	0	50	ADAA	in-vitro
O[C@@H]1C[C@@H]2C=C[C@@H]3CC[C@H]1[C@@H]32	71786020	KXDLHECZFMLDQD-ZOZBQHSOSA-N	150.221	1.579	0	50	ADAA	
C=Cc1ncc(C(=O)OCC)o1	98179196	RHKCNOBFNDEJTR-UHFFFAOYSA-N	167.164	1.494	0	50	ADAA	
Cc1c(C(N)=O)[nH]c2c(C)cccc12	107402319	MXZRISNMOZVYKI-UHFFFAOYSA-N	188.230	1.884	0	50	ADAA	
C[C@@H]1CCC(=O)[C@@H](F)C1	142788911	DUXQRPBDEOGHFQ-RITPCOANSA-N	130.162	1.714	0	50	ADAA	
COc1ccc2ncnc(Cl)c2n1	148304849	KZGGUEWKRVNKIH-UHFFFAOYSA-N	195.609	1.687	0	50	ADAA	
Fc1cncc(NCc2cc[nH]n2)c1	300872728	KGONFSZSTITKQY-UHFFFAOYSA-N	192.197	1.556	0	50	ADAA	
CNC(=O)[C@H](C)c1ncccc1F	307462069	FTVMVGQVGLKOHK-ZCFIWIBFSA-N	182.198	1.070	0	50	ADAA	
C1C[C@@H]2CNC[C@@H]2[C@@H](N2CCCC2)C1	601014837	YREKLBLLFZUGDS-WOPDTQHZSA-N	194.322	1.470	0	50	ADAA	
CC1(C)CC(O)([C@H](N)C(C)(C)C)C1	958528615	WUSYKWSCBFWVCR-MRVPVSSYSA-N	185.311	1.911	0	50	ADAA	
Cn1cc(NC2CCC2)c(C(=O)O)n1	1875317615	FXMBIYIKTNJPTG-UHFFFAOYSA-N	195.222	1.083	0	50	ADAA	
Cc1nn(C(F)(F)F)c(C)c1C=O	2325904074	UOULGTYHKXUTSW-UHFFFAOYSA-N	192.140	1.789	0	50	ADAA	
Cc1nc(C)c(C=O)s1	158616	XAHWXDLKIYXDCK-UHFFFAOYSA-N	141.195	1.572	0	50	ADAA	
C[n+]1cccc(Cl)c1	330911	WGUDVGBIIATHCI-UHFFFAOYSA-N	128.582	1.165	0	50	ADAA	
CC(C)[C@H](O)C(C)(C)CO	389508	JCTXKRPTIMZBJT-ZETCQYMHSA-N	146.230	1.022	0	50	ADAA	
COC[C@H](C)NCc1ccc(F)cc1	1866212	NDIIJKZDNPQYTK-VIFPVBQESA-N	197.253	1.950	0	50	ADAA	in-vitro
Cc1ccc(C=O)c(F)c1	2243229	MVDRIMBGRZBWPE-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
Nc1nnc(Cc2ccccc2)o1	2531022	UEHXUDSFIIVUNO-UHFFFAOYSA-N	175.191	1.243	0	50	ADAA	in-vitro
C[C@H](C(=O)O)n1cc(Cl)cn1	2537599	WTNFOIQEOSAJAG-SCSAIBSYSA-N	174.587	1.182	0	50	ADAA	in-vitro
NCc1ccc(C(F)(F)F)cn1	2559476	HVQOLQUEKRHKKJ-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
CON(C)C(=O)c1ccc(Cl)cc1	2583954	LHUOAIXJPPMULP-UHFFFAOYSA-N	199.637	1.973	0	50	ADAA	
Nc1ccccc1OC1CCOCC1	12370463	CLGPZXHLRKSEDD-UHFFFAOYSA-N	193.246	1.827	0	50	ADAA	in-vitro
CNCCc1nc2ccccc2[nH]1	19088945	YSZSYTFOKMFEAG-UHFFFAOYSA-N	175.235	1.325	0	50	ADAA	
CN(C)c1ccc(N)c2cccnc12	19093302	WXSNKYOYSOHGJQ-UHFFFAOYSA-N	187.246	1.883	0	50	ADAA	in-vitro
O=C(O)Cc1csc(=S)[nH]1	25724234	VKONPNAILGGMSR-UHFFFAOYSA-N	175.234	1.433	0	50	ADAA	
Cc1cnc(Cl)c(C=O)c1	33975180	IZDJJYRXECMSLX-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
CCC[C@@]1(C)NCCS1	34144164	UXWRFNZXJOUMPQ-ZETCQYMHSA-N	145.271	1.839	0	50	ADAA	
COCOc1ccccc1O	38665316	PWPUFEWBHCVGED-UHFFFAOYSA-N	154.165	1.375	0	50	ADAA	
CCOC(=O)C(C)(C)C1CCNCC1	40442824	SXQUKTMPHDAHMN-UHFFFAOYSA-N	199.294	1.575	0	50	ADAA	
COc1cc(Cl)cnc1N	65337527	CKFFRODMHNJVSQ-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
O=C1CCC2(CCOCC2)CC1	72294351	OOKHKTHERWWYQI-UHFFFAOYSA-N	168.236	1.926	0	50	ADAA	in-vitro
NC1(c2ccc(O)cc2)CC1	84328105	ABCFRVGOTIGJJP-UHFFFAOYSA-N	149.193	1.340	0	50	ADAA	
C[C@@H]1C(=O)Nc2ncccc21	103581309	CBWBAYHNXLTJPQ-YFKPBYRVSA-N	148.165	1.137	0	50	ADAA	in-vitro
CC(=O)NCc1ccc(C=O)cc1	139780638	RDGVTHLMFRMUNF-UHFFFAOYSA-N	177.203	1.135	0	50	ADAA	
Cc1ccc2c(c1Cl)NC(=O)C2=O	196551972	RMJWPYLWAUPQBA-UHFFFAOYSA-N	195.605	1.783	0	50	ADAA	
CN1CC[C@@H](N)[C@H]1c1ccccc1	238850945	DLENRPOBIBOYGR-GHMZBOCLSA-N	176.263	1.391	0	50	ADAA	in-vitro
O=C(N1CCCN1)[C@]12CCCC[C@@H]1C2	693240982	JPSQISCKOPXPMW-KOLCDFICSA-N	194.278	1.304	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]2C=C[C@H]1CC2	952876167	DJZPFYJNWINNST-LPEHRKFASA-N	177.247	1.643	0	50	ADAA	
Cc1cc(C)n(C)n1	159394	HNOQAFMOBRWDKQ-UHFFFAOYSA-N	110.160	1.037	0	50	ADAA	in-vitro
O=C1CS[C@H](c2ccco2)N1	301204	CSQWKSAAMFSAFU-SSDOTTSWSA-N	169.205	1.141	0	50	ADAA	
COc1ccc2sc(N)nc2c1	323233	OMIHQJBWAPWLBO-UHFFFAOYSA-N	180.232	1.887	0	50	ADAA	in-vitro
COC(=O)c1ccc(S)cc1	1672536	BTZOMWXSWVOOHG-UHFFFAOYSA-N	168.217	1.762	0	50	ADAA	in-vitro
COCc1ccc(C=O)o1	1995110	ASHVULSQMDWKFO-UHFFFAOYSA-N	140.138	1.239	0	50	ADAA	biogenic,in-vitro
COc1ccc(C)cc1O	2039787	IFNDEOYXGHGERA-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(F)cc1	2570118	AJPPKGMEHMXPMC-UHFFFAOYSA-N	168.167	1.541	0	50	ADAA	in-vitro
CNCc1ccc(OC)c(O)c1	4593460	WOVANLRZNKFUQE-UHFFFAOYSA-N	167.208	1.120	0	50	ADAA	in-vitro
O=C(O)[C@H]1CSC2(CCCC2)N1	5224061	LNFDZRROXCWEQT-ZCFIWIBFSA-N	187.264	1.046	0	50	ADAA	
Cc1ccc([C@]2(C)CNCCO2)cc1	11803635	NQYMBSUCKZVKFF-LBPRGKRZSA-N	191.274	1.830	0	50	ADAA	in-vitro
OCCNc1ccc2ccccc2n1	17185881	MFOKDWUAYVSYHN-UHFFFAOYSA-N	188.230	1.639	0	50	ADAA	in-vitro
NCc1nc(C2CCCCC2)no1	21817890	WQLPDVOLWMKLQO-UHFFFAOYSA-N	181.239	1.576	0	50	ADAA	in-vitro
COc1cncc(C2(C)OCCO2)c1	35270342	VTTGCKBXEWCPPS-UHFFFAOYSA-N	195.218	1.310	0	50	ADAA	in-vitro
O=c1[nH]ncc2c[nH]c3cccc1c23	38174300	XNFAEXRJJDIECW-UHFFFAOYSA-N	185.186	1.404	0	50	ADAA	
O=C(c1cccnc1)[C@@H]1CCCNC1	39570899	JTRISJKXTFMCDW-SNVBAGLBSA-N	190.246	1.264	0	50	ADAA	in-vitro
CNC(=O)[C@H](C)Oc1ccc(F)cc1	41393150	YDWKLGRLIPCIIG-ZETCQYMHSA-N	197.209	1.339	0	50	ADAA	
O=C(O)c1cnn2cccc(Cl)c12	44185266	DQRAKKBKMSWGGH-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OC[C@@H]2N	82707537	WJAHXDJJUGSXIA-QMMMGPOBSA-N	149.193	1.387	0	50	ADAA	
CC(C)(C)C1=NO[C@@H](C(=O)O)C1	226083872	IASVWRHPZYFHDU-RXMQYKEDSA-N	171.196	1.262	0	50	ADAA	
C1=C[C@H]2[C@@H]3[C@@H](C=C[C@@H]23)C1	230121295	VELJPEJQBZIAKZ-HXFLIBJXSA-N	118.179	1.995	0	50	ADAA	
N[C@H]1CC[C@@H](Nc2ncccn2)CC1	238689709	ZRWOFMJRFALELU-KYZUINATSA-N	192.266	1.158	0	50	ADAA	
C[C@@]1(N)CCCCC1(F)F	258450209	FTDBBNIOFQEVPI-ZCFIWIBFSA-N	149.184	1.913	0	50	ADAA	
N[C@@H](CCC(F)(F)F)C1(O)CCC1	958528321	MQGDLWIHDJSPSC-LURJTMIESA-N	197.200	1.571	0	50	ADAA	
CN1Cc2ccccc2[C@H]1N	1534067588	DIXXJKDDPGACOE-VIFPVBQESA-N	148.209	1.089	0	50	ADAA	
CN1CCC[C@@H](c2nnc(S)o2)C1	1776110954	DZVNCPDDTMGEJM-ZCFIWIBFSA-N	199.279	1.168	0	50	ADAA	
CP(C)(=O)c1cccc(C(=O)O)c1	301408	OVFGCNZVBFMNAT-UHFFFAOYSA-N	198.158	1.633	0	50	ADAA	
CC1(C(N)=O)CCCC1	390795	IGQVSVIYRURIET-UHFFFAOYSA-N	127.187	1.052	0	50	ADAA	
C[C@H](O)COC(C)(C)C	396096	GQCZPFJGIXHZMB-LURJTMIESA-N	132.203	1.182	0	50	ADAA	in-vitro
O=C(c1cnoc1)c1ccccc1O	3356914	MIBFNKDFHJNSAK-UHFFFAOYSA-N	189.170	1.611	0	50	ADAA	in-vitro
Cc1csc(C=O)n1	6320326	NYMCQLLAIMUVSY-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)C1CCCCC1	12349142	XGRSAFKZAGGXJV-QMMMGPOBSA-N	171.240	1.369	0	50	ADAA	
Nc1nc(-c2ccccc2)cc(=O)[nH]1	15440418	KXYGHDWFGFZJPJ-UHFFFAOYSA-N	187.202	1.019	0	50	ADAA	in-vitro
Cc1cnc(Br)cn1	20358077	OBZRGWKVWAXNKZ-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
CC(=O)NCCOc1cccc(F)c1	30836206	CIVRAJXNCXZDEL-UHFFFAOYSA-N	197.209	1.341	0	50	ADAA	
COc1ncc(Cl)cc1C=O	34091234	RSSYYGNBUZYVAX-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
COC(=O)c1sccc1C(=O)O	34183803	XLKOQFSMGITOGW-UHFFFAOYSA-N	186.188	1.233	0	50	ADAA	
O=C(O)c1c[nH]c2nc(Cl)ccc12	35269906	NPXFUIWZQKUEQK-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
CN(C)c1ncc(Cl)cc1F	38536964	UWEQCIGHYZJOKA-UHFFFAOYSA-N	174.606	1.940	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@H](C)[C@H](NC)C1	44124161	NBOQWVLNNYXZDZ-IVZWLZJFSA-N	199.294	1.574	0	50	ADAA	
NCCc1ccc(Cl)cc1F	44248918	LPKKDFRWZPFMHL-UHFFFAOYSA-N	173.618	1.980	0	50	ADAA	
C[C@]12CC=CC[C@@]1(C)C(=O)N2	45069681	OUWRPGVSULMWOC-IUCAKERBSA-N	151.209	1.231	0	50	ADAA	
COC(=O)[C@@H](N)C1CCCCC1	57824769	UUSVVDQFPGXFTQ-QMMMGPOBSA-N	171.240	1.067	0	50	ADAA	in-vitro
CCOC(=O)C12CCC(N)(CC1)CC2	59791213	QUVAHJOADQNEIP-UHFFFAOYSA-N	197.278	1.601	0	50	ADAA	
CC(C)n1ccnc1[C@H]1CCCNC1	75869777	HHBUCZLQBLZHJJ-JTQLQIEISA-N	193.294	1.931	0	50	ADAA	
C1=C[C@@]23C=C[C@@]2(C=C1)COC3	101045388	ORZVOIJGHRHZTD-UWVGGRQHSA-N	146.189	1.685	0	50	ADAA	
[CH]1C=CC=CC=C1	111457567	WIQYRPSOJMHAHR-UHFFFAOYSA-N	91.133	1.873	0	50	ADAA	
c1ccc(COCC2COC2)cc1	117361829	KUTKSFHVQSBUNA-UHFFFAOYSA-N	178.231	1.850	0	50	ADAA	
O=C(O)c1ccc(C(F)F)[nH]c1=O	203792051	KKCJEPUTQWNBCU-UHFFFAOYSA-N	189.117	1.011	0	50	ADAA	
NCCCn1ccnc1C1CCCC1	212137878	AAIRYABFQJUDHK-UHFFFAOYSA-N	193.294	1.890	0	50	ADAA	
O=C(O)c1cncn1CC1CCC1	212858969	LELUOHZZWKWCLT-UHFFFAOYSA-N	180.207	1.381	0	50	ADAA	
CO[C@H](CN)CC1CCC1	219182534	GLCRQCGVVGPCEN-QMMMGPOBSA-N	143.230	1.150	0	50	ADAA	
Nc1cc(C=O)cc(C(F)(F)F)n1	238649626	AUAOHSHOYPAOMK-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
O[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2	238853355	JGZUJPCFJQYINE-DJLDLDEBSA-N	168.236	1.326	0	50	ADAA	
Cc1cncc(N2CCC[C@H](F)C2)n1	336025295	DQGMECCBJUCPQQ-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
c1cc2c(cn1)NCC21CCOCC1	521396008	CUHFLIBSZRDMSI-UHFFFAOYSA-N	190.246	1.555	0	50	ADAA	
C1CC[C@]23CNC[C@@]2(C1)COC3	521399432	NZKRFMXTCLEYGE-AOOOYVTPSA-N	167.252	1.167	0	50	ADAA	
CC(C)[C@@H](N)[C@]1(O)CCCSC1	958528355	NQKKIUYQMFNJMM-BDAKNGLRSA-N	189.324	1.228	0	50	ADAA	
CN(C)CCN1CCc2ccccc21	185131	BNAWSOWKSSIPGW-UHFFFAOYSA-N	190.290	1.611	0	50	ADAA	
O=C(NC1CCCC1)c1cccnc1	315015	CADNNWJTVVPKGS-UHFFFAOYSA-N	190.246	1.754	0	50	ADAA	
CC(C)C(=O)C(C)C	1653137	HXVNBWAKAOHACI-UHFFFAOYSA-N	114.188	1.868	0	50	ADAA	endogenous,in-man
N[C@]1(C(=O)O)CCCc2ccccc21	1671080	WIYFEDPFIIDANF-LLVKDONJSA-N	191.230	1.262	0	50	ADAA	biogenic,in-vitro
O=C(O)CC1(O)CCCCC1	1692090	AADJJWDBCQRALD-UHFFFAOYSA-N	158.197	1.156	0	50	ADAA	in-vitro
CCOC(=O)C[C@]1(C)OC[C@@H](C)O1	1693594	GSIXJEIRJVOUFB-VXNVDRBHSA-N	188.223	1.091	0	50	ADAA	endogenous,in-man
O=C(O)CCc1ccsc1	1701417	YUSDDNTYMDWOCY-UHFFFAOYSA-N	156.206	1.765	0	50	ADAA	in-vitro
COc1cc(C)cc(O)c1	2522771	NOTCZLKDULMKBR-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	biogenic,in-vitro
O=Cc1cc(F)cc(F)c1O	2525741	QGSAZWCEHUYVMW-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
COc1ccc(F)c(O)c1F	2527830	UOVAWRHEABQHGR-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	in-vitro
CC(=O)NCCCCCCCCN	3130416	GWPUBAZPNRZCKG-UHFFFAOYSA-N	186.299	1.422	0	50	ADAA	
Cc1ccc2c(c1)C(=O)N(C)C2=O	5417896	HPPLVAUGZLXJHX-UHFFFAOYSA-N	175.187	1.221	0	50	ADAA	
COC(=O)c1cc2cccnc2[nH]1	12404833	HWOQCGSIDCQVRM-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
O=C(O)/C=C\c1ccco1	13406549	ZCJLOOJRNPHKAV-ARJAWSKDSA-N	138.122	1.377	0	50	ADAA	
Cc1nccn1Cc1ccccc1N	13483660	XHAMXDSRQGASLM-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1	14984380	NSENYWQRQUNUGD-YIZRAAEISA-N	183.251	1.239	0	50	ADAA	in-vitro
Cc1ccc(NC(=O)CCN)c(F)c1	19093259	GPFZAZQGNSPKAO-UHFFFAOYSA-N	196.225	1.421	0	50	ADAA	in-vitro
N[C@H]1COCc2ccccc21	20972013	BDYWBOBBXXDXHU-VIFPVBQESA-N	149.193	1.217	0	50	ADAA	in-vitro
Clc1ncnc2cccnc12	35270021	PVTHTRIHQGKZNE-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
CCN(CC)C[C@@H](C)C(=O)O	35759274	VHSXFBBONITFLH-SSDOTTSWSA-N	159.229	1.049	0	50	ADAA	
CO[C@H]1CCCC[C@]1(O)CCCO	43762876	NHUOPUCYKMHCGO-UWVGGRQHSA-N	188.267	1.079	0	50	ADAA	
CNCCCC(F)(F)F	70651565	WMWUUAMIJXJJAF-UHFFFAOYSA-N	141.136	1.548	0	50	ADAA	
CCOC(=O)c1nc(C(C)(C)C)no1	71009300	VZDMDNVKCBYOAD-UHFFFAOYSA-N	198.222	1.544	0	50	ADAA	
Cc1cnc(Br)c(C)n1	84324371	AGCIADOQTBDMMP-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	
CN(C)C(=O)c1ccc(F)c(O)c1	95711524	BFPSDXYHUVTHJG-UHFFFAOYSA-N	183.182	1.233	0	50	ADAA	
C=C[C]1[CH][CH][CH][CH]1	100039791	DLDIPLGDHZIAJG-UHFFFAOYSA-N	91.133	1.578	0	50	ADAA	
C[C@H]1Cc2nc[nH]c2C[C@@H]1C	116320342	DGMYJUWVCRQEJV-BQBZGAKWSA-N	150.225	1.781	0	50	ADAA	
CNC(=O)NCc1ccccc1F	135847739	KOKVZWHLHAGTFV-UHFFFAOYSA-N	182.198	1.255	0	50	ADAA	
O=C1CCCC[C@@H](C(F)(F)F)N1	168417802	CYVRQWKGVOJIAT-YFKPBYRVSA-N	181.157	1.608	0	50	ADAA	
Cc1cc(F)c(F)c(C(N)=O)c1	224725227	CKGSPXRNVWMJNX-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
CN1CC[C@H](N)[C@H]1c1ccccc1	238850946	DLENRPOBIBOYGR-WDEREUQCSA-N	176.263	1.391	0	50	ADAA	in-vitro
Oc1cc(F)c2c(c1)CCNC2	1536220389	CRGGZFWRMJSCDI-UHFFFAOYSA-N	167.183	1.177	0	50	ADAA	
COC(=O)CCN1CCCCC1	50803	ANAJGIRVGQSWEN-UHFFFAOYSA-N	171.240	1.035	0	50	ADAA	in-vitro
O=c1oc2ccc(O)cc2s1	78814	HDSYJLOFQVPBJM-UHFFFAOYSA-N	168.173	1.560	0	50	ADAA	in-vitro
O=C(O)/C=C/c1ccsc1	152933	VYRYYUKILKRGDN-OWOJBTEDSA-N	154.190	1.846	0	50	ADAA	in-vitro
C[C@@H]1SC2(CCCCC2)NC1=O	289627	GOIMKVZSSCCBPG-ZETCQYMHSA-N	185.292	1.898	0	50	ADAA	
Cc1cccc(O)c1N	389589	FEDLEBCVFZMHBP-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
O=C1CCc2c(O)cccc21	395511	CKSCMRNFDBWFND-UHFFFAOYSA-N	148.161	1.521	0	50	ADAA	in-vitro
Cc1ccccc1O[C@@H](C)C(=O)O	556191	YIGXGYDKDDWZLS-QMMMGPOBSA-N	180.203	1.847	0	50	ADAA	in-vitro
CC(=O)Oc1ccccc1OC(C)=O	1641632	FBSAITBEAPNWJG-UHFFFAOYSA-N	194.186	1.537	0	50	ADAA	in-vitro
O=C(O)c1cccc(O)c1F	2386486	VKSRITXZTWTEEW-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
CCOC(=O)C1SCCCS1	3861665	ANEDZEVDORCLPM-UHFFFAOYSA-N	192.305	1.746	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(F)cc1	6225361	YPSPTZQFKWMPDX-UHFFFAOYSA-N	179.194	1.718	0	50	ADAA	in-vitro
Cc1csc([C@H]2CCCNC2)n1	11632018	WFKAJMCEZSRFSB-QMMMGPOBSA-N	182.292	1.919	0	50	ADAA	in-vitro
CC1=NN(Cc2ccccc2)C(=O)C1	12341803	MEDQPHZEAUFCTK-UHFFFAOYSA-N	188.230	1.795	0	50	ADAA	in-vitro
CSc1ccnc(Cl)n1	15021398	VAATWVRXPRDPPM-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
COc1ccc(NCCN(C)C)cc1	20056119	DGUHANJFDCQQPF-UHFFFAOYSA-N	194.278	1.669	0	50	ADAA	
COc1cc(N)c2nc(N)sc2c1	20154410	ZZXLVXIUIJDEKG-UHFFFAOYSA-N	195.247	1.469	0	50	ADAA	in-vitro
CC(=O)N1CCCc2ccc(N)cc21	20182738	QPSYNMDBUGKTJA-UHFFFAOYSA-N	190.246	1.568	0	50	ADAA	in-vitro
CN[C@@H](CN(C)C)c1ccccc1	22913548	MKQJYCPIRLKEPN-NSHDSACASA-N	178.279	1.509	0	50	ADAA	in-vitro
CCCNC(=O)c1cc(Cl)ccn1	32727580	IHRDIBDAOFVEKV-UHFFFAOYSA-N	198.653	1.875	0	50	ADAA	in-vitro
CCCNCCNC(C)(C)C	39712271	WLPURHCGIKOTDU-UHFFFAOYSA-N	158.289	1.374	0	50	ADAA	
C[C@@H]1C=CC[C@@H](C(=O)O)[C@@]1(C)C(=O)O	45070978	TUAFRRPWYORNLJ-FWWHASMVSA-N	198.218	1.374	0	50	ADAA	
CN1C(=O)COc2ccc(F)cc21	62520097	RUJLVTDBNLWGNZ-UHFFFAOYSA-N	181.166	1.181	0	50	ADAA	
Fc1cnc(Br)cn1	72193264	XPWYTZGWNXDFRE-UHFFFAOYSA-N	176.976	1.378	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C(F)F)n[nH]1	72209485	SITMASZMBKIGMK-UHFFFAOYSA-N	190.149	1.524	0	50	ADAA	
CC12C[C@@H]3CC(C[C@H](C3)C1)N2[O]	103639935	IBNXYCCLPCGKDM-DKEVHCRPSA-N	166.244	1.985	0	50	ADAA	
N[C@H](C1CCC1)[C@@H]1CCCO1	161381767	HQFXMIBPOZEPTP-DTWKUNHWSA-N	155.241	1.293	0	50	ADAA	in-vitro
COc1cccc2c1CCC[C@@H](N)C2	167870595	UZNFOJXEZUUEGH-SNVBAGLBSA-N	191.274	1.901	0	50	ADAA	
CC(C)(C)n1cc2c(n1)CCNC2	170626168	NZXYYSVVLDLVRB-UHFFFAOYSA-N	179.267	1.284	0	50	ADAA	
CC(F)(F)C1(N)CCOCC1	213870249	BSUNWDBVTSYDIK-UHFFFAOYSA-N	165.183	1.150	0	50	ADAA	
Nc1ccc2ncc(O)cc2c1	238623962	QIGLCOODUDSVQH-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
O[C@]12C[C@@H]3[C@@H]4[C@H]5C[C@H]3[C@@H]1[C@@H]5C[C@@H]42	247716172	NPYFXTWXHJRJKU-KJAFDROUSA-N	162.232	1.269	0	50	ADAA	
C[C@H](CO)N1CCCC[C@H]1C	248118192	UCTLHKSQISSPFT-RKDXNWHRSA-N	157.257	1.242	0	50	ADAA	in-vitro
FC1(F)CC([C@@H]2CCN2)C1	1536099509	SAAIJRNFBWPQSM-LURJTMIESA-N	147.168	1.394	0	50	ADAA	
Nc1cnccc1C(F)(F)F	77224	DROFUWWORPKKSI-UHFFFAOYSA-N	162.114	1.683	0	50	ADAA	in-vitro
CN(C)Cc1c[nH]c2ncccc12	1702303	RFLCFQLBXWLHKX-UHFFFAOYSA-N	175.235	1.625	0	50	ADAA	in-vitro
O[C@@H](CF)c1ccccc1	2040599	FXOFPSAANUWIIM-QMMMGPOBSA-N	140.157	1.690	0	50	ADAA	
CCC[C@@H](N)CC(=O)OCC	2511919	FJAZKEFQZOZJJO-SSDOTTSWSA-N	159.229	1.067	0	50	ADAA	in-vitro
O=c1ccc2cc(O)ccc2[nH]1	12959338	AQLYZDRHNHZHIS-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	in-vitro
CC[C@H](NC)c1ccccn1	19091464	PZDVEUZUKAGTFJ-QMMMGPOBSA-N	150.225	1.752	0	50	ADAA	in-vitro
Cc1nc([C@@H](C)N)c(C)s1	19093473	MDCXDQDXBQAJQW-SCSAIBSYSA-N	156.254	1.780	0	50	ADAA	in-vitro
CC(=O)c1ncc(C)s1	32167373	ZGOBPVBSAXXNES-UHFFFAOYSA-N	141.195	1.654	0	50	ADAA	in-vitro
CCNCc1ccccc1N(C)C	34824263	AWFPQTKNDUIHRR-UHFFFAOYSA-N	178.279	1.862	0	50	ADAA	
CCn1ncc(Cl)c1C	34925005	XFMRMLYGHCJLNT-UHFFFAOYSA-N	144.605	1.865	0	50	ADAA	
Cc1nc(N)c(Cl)c(Cl)n1	38534272	DWKJHNLPCPQZBQ-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	
CC1(C)CC[C@H]2O[C@@]2(C)[C@@H]1O	43762888	YMNJBTCIRPNPJG-ZXFLCMHBSA-N	156.225	1.325	0	50	ADAA	
Clc1cnc2ccccn12	59179502	DZHPZIQQEVQDEJ-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
COC(=O)c1cc(C)nc(C)c1	71255506	MLDMYLXCMZTSHX-UHFFFAOYSA-N	165.192	1.485	0	50	ADAA	in-vitro
CNc1nccc(Br)n1	71787935	ZODAKPDTWGOEAC-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
O=C(O)Cn1ccc2cccc(F)c21	71863748	XWRFQLMCZGCXQB-UHFFFAOYSA-N	193.177	1.865	0	50	ADAA	
Cn1ccc2c(C(N)=O)cccc21	82272428	SYSHQYJXHVKLJI-UHFFFAOYSA-N	174.203	1.277	0	50	ADAA	
COCc1cccc(N)c1C(=O)O	162481271	NGZBKTZLDGJQKD-UHFFFAOYSA-N	181.191	1.113	0	50	ADAA	
Cc1cc(N)ncc1C1CCNCC1	238456949	RTFMPTIYXNPCEX-UHFFFAOYSA-N	191.278	1.439	0	50	ADAA	
CCNC[C@H]1CC[C@H](C(=O)O)CC1	252889148	CLMRTXGPYAKGOK-KYZUINATSA-N	185.267	1.487	0	50	ADAA	
O=C(O)c1ccc(C=NO)cc1	254486347	UYCPLAQBBAOCGQ-UHFFFAOYSA-N	165.148	1.193	0	50	ADAA	
C[C@@H]1CNCC[C@@H]1CCC(=O)O	299805634	YMVSWRONJXOQPB-SFYZADRCSA-N	171.240	1.097	0	50	ADAA	
CC1(C)CC2(C[C@H]2N)C1	306787158	QBRPXOKKJSANTK-ZCFIWIBFSA-N	125.215	1.524	0	50	ADAA	
N[C@@H]1[C@H]2Cc3cc(F)ccc3[C@H]21	521398428	GXQQKUOFTSWVRE-IVZWLZJFSA-N	163.195	1.423	0	50	ADAA	
c1cc(NC[C@H]2CCCO2)cnn1	521399216	VACRFNXVJJFRBU-SECBINFHSA-N	179.223	1.068	0	50	ADAA	
CC(C)(O)[C@H](N)CCC(F)(F)F	958528556	QNVHTMLNFPEPRM-RXMQYKEDSA-N	185.189	1.427	0	50	ADAA	
c1ccc(C2[N@]3CCC[N@@]23)cc1	1857524728	RDVKGBAGAJEUAP-RYUDHWBXSA-N	160.220	1.622	0	50	ADAA	
CCOC(=O)n1ccn(C)c1=S	1091	CFOYWRHIYXMDOT-UHFFFAOYSA-N	186.236	1.561	0	50	ADAA	biogenic,world
CCOC(=O)c1ccc(CN)cc1	40134	WCTQEHGXBKFLKG-UHFFFAOYSA-N	179.219	1.322	0	50	ADAA	in-vitro
CC(=O)c1oc(C)nc1C	154095	YJWCNOMJKJYKLQ-UHFFFAOYSA-N	139.154	1.494	0	50	ADAA	endogenous,in-man
O=S1(=O)C=Cc2ccccc21	162011	FRJNKYGTHPUSJR-UHFFFAOYSA-N	166.201	1.445	0	50	ADAA	in-vitro
Cc1ccc2[nH]c(=O)[nH]c2c1	406218	CTCHXZUMFHNSHM-UHFFFAOYSA-N	148.165	1.165	0	50	ADAA	in-vitro
C1CSCCS1	901172	LOZWAPSEEHRYPG-UHFFFAOYSA-N	120.242	1.466	0	50	ADAA	endogenous,in-man
O=C(O)CCCCCCC(=O)O	1531046	TYFQFVWCELRYAO-UHFFFAOYSA-N	174.196	1.496	0	50	ADAA	endogenous,in-man
CNCCc1cccs1	1593005	IKSCPAWBLQEUAG-UHFFFAOYSA-N	141.239	1.510	0	50	ADAA	
CCCC(C)(C)N	1654135	KPNJYXKRHWAPHP-UHFFFAOYSA-N	101.193	1.524	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1OCO2	1728754	KRPFJCUXHWEVMS-UHFFFAOYSA-N	180.159	1.202	0	50	ADAA	in-vitro
COc1ccc(CC(=O)O)cc1F	2169688	VURNBRZIFABCRU-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
CS[C@H](C)c1nnc(N)s1	3716264	WBROPIITXGDDAW-GSVOUGTGSA-N	175.282	1.544	0	50	ADAA	in-vitro
CC(C)Cc1cc(CN)on1	4384417	XQEQBJYRBWRLCS-UHFFFAOYSA-N	154.213	1.332	0	50	ADAA	
CC(=O)c1ccc(NC(N)=S)cc1	5713079	VVIUKYOXYSWCOF-UHFFFAOYSA-N	194.259	1.545	0	50	ADAA	in-vitro
Cc1cc(C)c2c(N)noc2n1	12359598	DYMSNXTUZQZFSM-UHFFFAOYSA-N	163.180	1.422	0	50	ADAA	in-vitro
CCOc1ccnc(C)c1	14491612	DJRLEUGQNBAWDU-UHFFFAOYSA-N	137.182	1.789	0	50	ADAA	in-vitro
COc1cccc(-c2nnco2)c1	15423454	HNLLIIVZVPRWMQ-UHFFFAOYSA-N	176.175	1.745	0	50	ADAA	
CCOC(=O)C(=O)C1CCCCC1	19090551	MAOUXDYQHDQFFV-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	
OCCCc1ccc(F)cc1	19729346	PJSWZGHHUVINHR-UHFFFAOYSA-N	154.184	1.751	0	50	ADAA	in-vitro
Cc1cnc(C(=O)O)s1	20357789	UYDGNRLMYZMDOG-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
C[C@H]1CCCN(CCC(=O)N(C)C)C1	20905567	BISRFKSWMGVAPR-JTQLQIEISA-N	198.310	1.197	0	50	ADAA	
N[C@@H]1CCCc2ccncc21	20971833	BMARABOQKIKIRT-SECBINFHSA-N	148.209	1.418	0	50	ADAA	in-vitro
Cc1c[nH]c2ncncc12	26050372	FOQWCSIQBWFFOM-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
CNCc1cccc(F)c1F	35054673	RUNAPHQFPYXGCH-UHFFFAOYSA-N	157.163	1.684	0	50	ADAA	in-vitro
OCCC1CCC1	38534278	KUARIPXRZDVUJO-UHFFFAOYSA-N	100.161	1.169	0	50	ADAA	in-vitro
COC(=O)CN[C@@H](C)c1ccccc1	58733126	DMDBHLORZIDHQB-VIFPVBQESA-N	193.246	1.510	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)nc1C	72224013	LOCSATDVCLSGPT-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	in-vitro
CN(C)c1ccc(F)cn1	91351679	UFXKBIYOMZQDHO-UHFFFAOYSA-N	140.161	1.287	0	50	ADAA	in-vitro
O=C(O)c1cnn2cccc2c1Cl	91692251	YWLBDEYWEUPPQA-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	
C[C@H]1CC(F)(F)CCN1	95629940	HNDFARYMAXVXRI-YFKPBYRVSA-N	135.157	1.394	0	50	ADAA	in-vitro
O=C1CCc2c(Cl)ncnc2N1	116450762	ZGSVPRBKVXSXJA-UHFFFAOYSA-N	183.598	1.015	0	50	ADAA	
COC(=O)c1ncc(OC)cc1C	210907401	SPOZFAAJEDLNAA-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21	306997209	VKCZTBCHTNDVEK-ODKVQYDOSA-N	152.193	1.363	0	50	ADAA	
Cc1nccc(NC2CC(F)(F)C2)n1	307459410	FGNUFDZTKZOIMA-UHFFFAOYSA-N	199.204	1.995	0	50	ADAA	
O[C@H]1C[C@H]2C[C@H]1C[C@H]2F	1772715983	GDMBWRBRTAHQJC-UCROKIRRSA-N	130.162	1.115	0	50	ADAA	
NC[C@@H]1[C@H]2CCC(F)(F)[C@@H]12	1857779837	QGCAARAYDUUPAE-HSUXUTPPSA-N	147.168	1.236	0	50	ADAA	
OCc1ccc(-n2ccnc2)cc1	158891	SRQXVPAXMMIUFH-UHFFFAOYSA-N	174.203	1.365	0	50	ADAA	in-vitro
CCC(C)(C)c1nnc(N)s1	298958	ORIWBDUUQYFUBC-UHFFFAOYSA-N	171.269	1.808	0	50	ADAA	in-vitro
O=C(O)c1noc2c1CCCC2	336991	JKHQSWWAHWCDFB-UHFFFAOYSA-N	167.164	1.252	0	50	ADAA	in-vitro
CC[C@H](C)C(C)(CO)CO	393572	MSRXHJALEMAKGB-ZETCQYMHSA-N	146.230	1.023	0	50	ADAA	
Cc1nc2ccncc2[nH]1	1631618	JWQVOMJORQXNME-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
C=COCC(F)(F)F	2040641	DLEGDLSLRSOURQ-UHFFFAOYSA-N	126.077	1.709	0	50	ADAA	in-man
O=C(O)/C=C/c1ccc(F)cc1	2041687	ISMMYAZSUSYVQG-ZZXKWVIFSA-N	166.151	1.924	0	50	ADAA	
COc1ccc(C[C@@H]2CCCN2)cc1	2582578	QAMFOPPPDHATJR-NSHDSACASA-N	191.274	1.990	0	50	ADAA	in-vitro
O=C(O)c1nc2c(s1)CCCC2	4100102	URJVHPYSDFTUKA-UHFFFAOYSA-N	183.232	1.720	0	50	ADAA	in-vitro
c1cncc(C[C@H]2CCCN2)c1	6079921	GFYJSFUVPAUKJA-SNVBAGLBSA-N	162.236	1.376	0	50	ADAA	in-vitro
COC(=O)/C=C\c1ccc(O)cc1	13549918	NITWSHWHQAQBAW-DAXSKMNVSA-N	178.187	1.578	0	50	ADAA	biogenic,in-vitro
c1ccc([C@@H]2Cn3ccnc3CN2)cc1	13566729	SDUJPFSJDWXCSV-NSHDSACASA-N	199.257	1.728	0	50	ADAA	
O=C(O)c1ccc([C@@H]2CCCN2)s1	19088661	GTPRCVGAXQLEJZ-LURJTMIESA-N	197.259	1.871	0	50	ADAA	in-vitro
Nc1ccc(Cl)cn1	19143849	MAXBVGJEFDMHNV-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](N2CCN(C)CC2)C1	19636728	DVJAMUPZNMBWQZ-NEPJUHHUSA-N	196.338	1.813	0	50	ADAA	
O=C(O)c1nnc(-c2ccccc2)o1	19737446	HCTMDIVCEAEJOQ-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	in-vitro
C[C@@H](O)CCc1ccc2c(c1)OCO2	20030828	VJZXAIJPTHVTCG-MRVPVSSYSA-N	194.230	1.729	0	50	ADAA	in-vitro
Nc1cccnc1N1CCCCC1	20317416	SNRAPFORRCKQQR-UHFFFAOYSA-N	177.251	1.654	0	50	ADAA	in-vitro
O=C1NC(=O)[C@H](c2cccc(F)c2)O1	27864940	YUNUZICDVVRCRV-ZETCQYMHSA-N	195.149	1.133	0	50	ADAA	
Cc1ncc(Br)cc1O	32914746	KTXDLMQWUZXRPA-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
COC(=O)[C@H]1C(=O)CC[C@@H]1C(C)C	43762588	DDTBBKNJBLJQSP-VXNVDRBHSA-N	184.235	1.411	0	50	ADAA	
CCOC(=O)[C@H]1CC2(CCC1=O)CC2	45028050	ADUCMVOEOKSSOW-QMMMGPOBSA-N	196.246	1.699	0	50	ADAA	
Cc1cccc(C(C(=O)O)C(=O)O)c1	49807294	CXRZJZLXMKBNMA-UHFFFAOYSA-N	194.186	1.248	0	50	ADAA	
COc1ccc(CN(C)N)cc1	71495950	OYKGADYOTQWSDB-UHFFFAOYSA-N	166.224	1.001	0	50	ADAA	
CC(=O)O[C@@H]1CC=C[C@@H]2C=C[C@@H]21	71785718	QRHYCFVWBDDARM-KXUCPTDWSA-N	164.204	1.680	0	50	ADAA	
Brc1cncc2c1NCC2	88190034	JJFKFGYOEUQPJC-UHFFFAOYSA-N	199.051	1.812	0	50	ADAA	in-vitro
O=C(O)c1ccnn1CCC(F)F	213444612	XKJZXHMMAOCVDS-UHFFFAOYSA-N	190.149	1.237	0	50	ADAA	
OCC[C@@H]1CCc2ccccc2N1	225394403	XYKHXADEXVAGSF-JTQLQIEISA-N	177.247	1.796	0	50	ADAA	
C[C@@H]1OCC[C@H]1NC1CC(F)(F)C1	307103010	ALCCKHPTRYQYOO-POYBYMJQSA-N	191.221	1.551	0	50	ADAA	
C[C@@H](N)[C@H]1COc2ccc(F)cc2C1	675063916	UANCUGLHHBAYOL-VXNVDRBHSA-N	195.237	1.724	0	50	ADAA	
O=Cc1cc(-n2cccn2)ccc1O	1857778401	GKFXAWBSICRZHX-UHFFFAOYSA-N	188.186	1.390	0	50	ADAA	
FC1(F)CNC2(CCC2)C1	1857787151	JXCMIXDMLPKQBD-UHFFFAOYSA-N	147.168	1.538	0	50	ADAA	
Cc1cc(=O)oc2cc(O)ccc12	58121	HSHNITRMYYLLCV-UHFFFAOYSA-N	176.171	1.807	0	50	ADAA	investigational,metabolite
O=C(O)c1ccc(C(F)(F)F)o1	86935	XLYPCKBOJBGJEB-UHFFFAOYSA-N	180.081	1.997	0	50	ADAA	
O=Cc1cc2cccc3c2n(c1=O)CC3	154338	BHQKLXHVZPNJJF-UHFFFAOYSA-N	199.209	1.370	0	50	ADAA	biogenic,in-vitro
Cc1csc2c(NN)ncnc12	159993	OYVFRPLAVKGESQ-UHFFFAOYSA-N	180.236	1.285	0	50	ADAA	
CCOc1ccc([C@H](C)NC=O)cc1	295644	MVTJMZGGNVNYAD-VIFPVBQESA-N	193.246	1.892	0	50	ADAA	
Cc1ccc(N)cc1N	388039	VOZKAJLKRJDJLL-UHFFFAOYSA-N	122.171	1.159	0	50	ADAA	endogenous,in-man
COc1ccsc1	389817	RFSKGCVUDQRZSD-UHFFFAOYSA-N	114.169	1.757	0	50	ADAA	in-vitro
c1cc[n+]2c3c(cnc2c1)CCCC3	390801	VPJNTOAPOSETLK-UHFFFAOYSA-N	185.250	1.699	0	50	ADAA	
CCC[C@@H]1CCCCN1	896223	NDNUANOUGZGEPO-MRVPVSSYSA-N	127.231	1.929	0	50	ADAA	endogenous,in-man
Cc1cc(C=O)c(O)c(C=O)c1	1081179	ZBOUXALQDLLARY-UHFFFAOYSA-N	164.160	1.326	0	50	ADAA	in-vitro
c1cc(-c2ccc3c(c2)OCO3)n[nH]1	1390251	LOPAFWMOCZGHFX-UHFFFAOYSA-N	188.186	1.805	0	50	ADAA	in-vitro
N=C(N)Cc1c(F)cccc1Cl	1438981	ZEZMPXLCEKAZFT-UHFFFAOYSA-N	186.617	1.958	0	50	ADAA	in-vitro
O=C(O)CCCCCCCO	1845728	KDMSVYIHKLZKET-UHFFFAOYSA-N	160.213	1.404	0	50	ADAA	biogenic,in-vitro
C[C@@H](O)C1CCCCC1	2045405	JMSUNAQVHOHLMX-SSDOTTSWSA-N	128.215	1.948	0	50	ADAA	in-vitro
COc1ccc(CCCN)cc1	4520795	NUZDQSUVPDNSSJ-UHFFFAOYSA-N	165.236	1.587	0	50	ADAA	in-vitro
Cc1ccc2nc(CO)[nH]c2c1	4579798	GUVUEQHXSSOYNR-UHFFFAOYSA-N	162.192	1.364	0	50	ADAA	in-vitro
CNCCn1cnc2ccccc21	10382566	MTRUYNRSNFSQND-UHFFFAOYSA-N	175.235	1.256	0	50	ADAA	
Fc1ncnc(F)c1Br	14628950	XIBSHDQUWTUSAI-UHFFFAOYSA-N	194.966	1.517	0	50	ADAA	
Cc1noc(-c2ccccc2N)n1	19093087	PENHPXCQTHIVKF-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
c1ccc(-n2cc3c(n2)CCNC3)cc1	20283138	WYAIJTGPEFAROM-UHFFFAOYSA-N	199.257	1.518	0	50	ADAA	in-vitro
Cn1ccc2c(C(=N)N)cccc21	20428470	SCBVYXULKWYNBP-UHFFFAOYSA-N	173.219	1.462	0	50	ADAA	
COCC1(NC(=O)OC)CCCC1	34928989	PHDNYUVWMHJUFT-UHFFFAOYSA-N	187.239	1.302	0	50	ADAA	
Cc1c(Cl)ccnc1CO	35076491	IPJMZFJRPTWZTD-UHFFFAOYSA-N	157.600	1.536	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cncc(OC)c1	35270414	WRAKFCLGWVROJC-ONEGZZNKSA-N	193.202	1.276	0	50	ADAA	in-vitro
O=C(O)c1cnoc1C(F)(F)F	37037696	XDUARVBJHGGPEP-UHFFFAOYSA-N	181.069	1.392	0	50	ADAA	in-vitro
Cc1cccc([C@H]2CNC(=O)C2)c1	58518754	JDNVNVFAFWJZAZ-SNVBAGLBSA-N	175.231	1.599	0	50	ADAA	in-vitro
Cc1ccn(-c2cnc(N)c(C)c2)n1	65370937	PPEPBUXUZJFOOQ-UHFFFAOYSA-N	188.234	1.466	0	50	ADAA	
COc1nccc2c(Cl)ncnc12	72319674	OXNFDWDEWXFKLG-UHFFFAOYSA-N	195.609	1.687	0	50	ADAA	
CCOc1ccc2[nH]ncc2n1	89219734	DPPJPYYEMILXBB-UHFFFAOYSA-N	163.180	1.357	0	50	ADAA	
Oc1ccc(F)cc1-c1cc[nH]n1	98045474	QKAHKTLLEHWJPY-UHFFFAOYSA-N	178.166	1.921	0	50	ADAA	in-vitro
CC1(C)CC(=O)CC(=O)C1	100008249	BADXJIPKFRBFOT-UHFFFAOYSA-N	140.182	1.335	0	50	ADAA	in-vitro
Cc1cc(CC(=O)O)c(F)cc1F	135775493	NZQZQSGHXGUJOZ-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
O=C(O)CCC[C@H]1CCCNC1	140434729	RBJVQDOHWFFKIA-QMMMGPOBSA-N	171.240	1.241	0	50	ADAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1	143917480	ZJHBAERTGJSGHX-IWSPIJDZSA-N	139.242	1.927	0	50	ADAA	in-vitro
OCc1nncn1C1CCCCC1	149658918	RTCFJNPSGZAISI-UHFFFAOYSA-N	181.239	1.276	0	50	ADAA	
C/C=C\C	215831272	IAQRGUVFOMOMEM-ARJAWSKDSA-N	56.108	1.582	0	50	ADAA	in-vitro
CCCc1nc(C)c(CN)o1	238225947	PNFVSRQYGAFLCS-UHFFFAOYSA-N	154.213	1.394	0	50	ADAA	in-vitro
Cc1c(F)c(N)cc(N)c1F	238482662	UPAUYRQZWOOPOE-UHFFFAOYSA-N	158.151	1.438	0	50	ADAA	
Nc1nccc(O)c1C(F)(F)F	238699366	JDJKPRPBBRLXEW-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
C[C@]1(F)CCCN(Cc2cc[nH]n2)C1	336214523	ZFZOGPMVJHOBEE-JTQLQIEISA-N	197.257	1.734	0	50	ADAA	
CNC(=O)c1cnc2n1[C@@H](C)CCC2	650987944	NJDRNOQFAGOXON-ZETCQYMHSA-N	193.250	1.140	0	50	ADAA	
O=C(O)c1c(F)cc(S)cc1F	669371971	DUEYSWZEBHSNCQ-UHFFFAOYSA-N	190.170	1.952	0	50	ADAA	
Cc1nc([C@H]2CC23CCOCC3)n[nH]1	690079440	XGHCKXHCRDWHTP-MRVPVSSYSA-N	193.250	1.397	0	50	ADAA	
COCc1cc(F)ccc1O	1772572617	LNFKMOIJSHBOLD-UHFFFAOYSA-N	156.156	1.678	0	50	ADAA	
Cn1c(C(=O)O)cc2ccccc21	142380	MAHAMBLNIDMREX-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	biogenic,in-vitro
Cc1cccc(NN)c1	153125	GPTOGZLZMLJZCV-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CSc1nc(N)cc(Cl)n1	163690	ISUXMAHVLFRZQU-UHFFFAOYSA-N	175.644	1.434	0	50	ADAA	in-vitro
O=C(O)c1cccnc1Cl	164425	IBRSSZOHCGUTHI-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
Cc1cccc(N2CC(=O)NC2=O)c1	225685	CBKWDWNRWBUALN-UHFFFAOYSA-N	190.202	1.051	0	50	ADAA	
Nc1ccc2ncccc2n1	343384	WVXADFXJVONWJY-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
CCCCNC(=O)OCC	1555533	BQBKYSPXQYHTIP-UHFFFAOYSA-N	145.202	1.533	0	50	ADAA	
CN1CCC[C@H]1[C@H]1CCCNC1	1587604	BPOJUAZWENUSBT-UWVGGRQHSA-N	168.284	1.080	0	50	ADAA	
CCCC(O)(CCC)C(=O)O	1758052	QFLVRKWAUNYOIV-UHFFFAOYSA-N	160.213	1.402	0	50	ADAA	
C[C@@H](CC(F)(F)F)C(=O)O	2556476	OBUKEMPWKGDRJV-VKHMYHEASA-N	156.103	1.660	0	50	ADAA	in-vitro
C/C=C(\C)[C@H](O)CC(=O)OCC	3124978	QELGBWNTBSXPOI-RXLGXGPVSA-N	172.224	1.267	0	50	ADAA	
Cc1csc(CNC(C)C)n1	4298828	BFIRMUXOKKNHBK-UHFFFAOYSA-N	170.281	1.950	0	50	ADAA	
CCSCCSC(=N)N	4480357	COEIBTIIKLSTHX-UHFFFAOYSA-N	164.299	1.366	0	50	ADAA	
COC(=O)CC(=O)CC(C)C	5359992	WUGKTJAKSVEAFG-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	in-vitro
CC1=NC(=S)NC(C)(C)C1	6050519	YIAPPMPDJXJYFU-UHFFFAOYSA-N	156.254	1.504	0	50	ADAA	in-vitro
CCOc1cc(C)nc(Cl)n1	12654454	VEGXTHMAVSWQTH-UHFFFAOYSA-N	172.615	1.837	0	50	ADAA	
CCCNc1cncc(Cl)n1	15021634	FTDDBUCCKNVIJZ-UHFFFAOYSA-N	171.631	1.952	0	50	ADAA	in-vitro
C[C@H](O)CN1CCCC[C@@H]1C	15442163	SJVZIMJRRLNDLA-IUCAKERBSA-N	157.257	1.242	0	50	ADAA	
Cc1cc(C=O)cnc1F	15684425	UVVYTZWQLUZGIF-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCOCC1	23550019	UUFQPKBTNLIQQR-YCRREMRBSA-N	155.241	1.285	0	50	ADAA	
CC(=O)Nn1c(C)ccc1C	32498074	ATXDUEAWPUARCS-UHFFFAOYSA-N	152.197	1.195	0	50	ADAA	
CC[C@@H]1CCNC1	39258932	DZFFQSFNUBWNSF-ZCFIWIBFSA-N	99.177	1.006	0	50	ADAA	in-vitro
CC(C)(C)c1csc(CO)n1	42383791	OQMKVPYMYZSPCO-UHFFFAOYSA-N	171.265	1.933	0	50	ADAA	in-vitro
CCOC1CCC(=O)CC1	71789981	LVEFFFUKMDNCBN-UHFFFAOYSA-N	142.198	1.535	0	50	ADAA	in-vitro
O=C(O)c1ccnc(C(F)F)c1F	140394749	VLJWMPUMFULRAR-UHFFFAOYSA-N	191.108	1.857	0	50	ADAA	
CCOc1ccc(O)c(C(=O)OC)c1	149858270	ZXZXUCRIVQNLCF-UHFFFAOYSA-N	196.202	1.578	0	50	ADAA	
C[C@H](N)c1ccn(-c2ccccc2)n1	158860573	COWDAISMBRJFEK-VIFPVBQESA-N	187.246	1.892	0	50	ADAA	
CC1(c2ncc(CCC(=O)O)o2)CC1	258099730	NVRJGWJGTZUBCY-UHFFFAOYSA-N	195.218	1.743	0	50	ADAA	
O=C(O)c1cc2c(s1)CCC2	253416	XSFUFVBXPLWNBK-UHFFFAOYSA-N	168.217	1.935	0	50	ADAA	in-vitro
CC(C)NC(=O)NCc1ccccc1	397821	MCYFEMVPNDDDJK-UHFFFAOYSA-N	192.262	1.894	0	50	ADAA	
CC(C)(C(N)=O)c1ccccc1	1555262	VKLQYTLWERZJEP-UHFFFAOYSA-N	163.220	1.450	0	50	ADAA	in-vitro
C=CC(=O)OCC(F)(F)F	1664997	VBHXIMACZBQHPX-UHFFFAOYSA-N	154.087	1.278	0	50	ADAA	in-vitro
NC/C=C/c1ccccc1	2037916	RDAFNSMYPSHCBK-QPJJXVBHSA-N	133.194	1.659	0	50	ADAA	in-vitro
NCc1cc(Cl)ccc1F	2382090	BFLBLJKULFDOTN-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
CN[C@H](C)[C@H]1COc2ccccc2O1	5751689	VUAHSCOJFWABEC-LDYMZIIASA-N	193.246	1.434	0	50	ADAA	in-vitro
CCCC(=O)CC(=O)OCC	5977893	KQWWVLVLVYYYDT-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	endogenous,in-man
CCOc1ccc(C(=O)NC)cc1C	13582184	NJCPUMHULNSTMJ-UHFFFAOYSA-N	193.246	1.753	0	50	ADAA	
CCOC(=O)c1cnc(C)s1	15444559	ORCQTMZHDQSNOJ-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
NCCNCc1ccc(Cl)cc1	19732672	NENSJZAMDSIIJW-UHFFFAOYSA-N	184.670	1.388	0	50	ADAA	
C[C@@H](c1cccnc1)N1CCNCC1	22876802	WFGSMKXGZGMERW-JTQLQIEISA-N	191.278	1.048	0	50	ADAA	in-vitro
Fc1cccc2c1NCCO2	24625911	GAQHKLQOTXHQIC-UHFFFAOYSA-N	153.156	1.630	0	50	ADAA	
COC(=O)c1cc2cc(N)ccc2o1	32628236	OLLMSIUDBMURHQ-UHFFFAOYSA-N	191.186	1.802	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1ccsc1	38130825	KFFOOPYCWWXODT-ZETCQYMHSA-N	155.266	1.899	0	50	ADAA	in-vitro
COC(=O)CCc1ccc(O)cc1O	38858699	AGDUPZONPGNRJL-UHFFFAOYSA-N	196.202	1.203	0	50	ADAA	biogenic
O=C(O)[C@H]1C[C@H]1C1CC1	51690969	MZCSKKFXNXGUGR-WDSKDSINSA-N	126.155	1.117	0	50	ADAA	in-vitro
O=C(O)C[C@H]1OCCc2sccc21	57218601	CFDQXNKTGGIRFL-SSDOTTSWSA-N	198.243	1.837	0	50	ADAA	in-vitro
CCOC(=O)CCc1ccc(F)nc1	95836388	AIQAFSHGABLIRP-UHFFFAOYSA-N	197.209	1.716	0	50	ADAA	
O=S1(=O)C[C@@]23C=C[C@]2(CC=CC3)C1	101036879	WKDVQIRWPOFCOB-NXEZZACHSA-N	196.271	1.307	0	50	ADAA	
C[C@H]1C(=O)[C@H]2CC(C)(C)[C@H]1CC2=O	104305586	SJAQCEWANDACLN-CSMHCCOUSA-N	180.247	1.827	0	50	ADAA	
Clc1nc2nccnc2s1	114498699	XSELTIRLYGXVQG-UHFFFAOYSA-N	171.612	1.740	0	50	ADAA	
Oc1ccc(-c2ccc(O)cn2)nc1	115161859	QWFXMCQPHDPMLA-UHFFFAOYSA-N	188.186	1.555	0	50	ADAA	
N#CCC(=O)c1cccc(Cl)n1	118195482	YTZJJJDHWGOYFK-UHFFFAOYSA-N	180.594	1.831	0	50	ADAA	
CCOC(=O)c1cn(C)nc1C1CC1	146872057	AIQBJWQSLZPEHW-UHFFFAOYSA-N	194.234	1.474	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2	225244966	JDKXBOJQFACLMT-HRDYMLBCSA-N	197.278	1.469	0	50	ADAA	in-vitro
CN1CC(C)(C)CC[C@H]1CN	575595043	SRVTUEVPWVXHLB-QMMMGPOBSA-N	156.273	1.066	0	50	ADAA	
N[C@@H](N=O)c1cc(F)cc(F)c1	957648704	QUSVQDNMJREOTB-ZETCQYMHSA-N	172.134	1.689	0	50	ADAA	
NC(=O)c1cc(F)cc(F)c1	156338	CGOIBYYWOVRGGV-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
NCc1c(F)cccc1Cl	159324	GVULSXIBCHPJEH-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
c1ccc2nnccc2c1	389555	WCZVZNOTHYJIEI-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
C[C@H](CC(=O)O)c1ccc(O)cc1	519632	JZOJWPRZSMYTTI-SSDOTTSWSA-N	180.203	1.970	0	50	ADAA	biogenic
CC(=O)CC(=O)OC1CCCCC1	1687994	GJOSRMAVDXJBCZ-UHFFFAOYSA-N	184.235	1.841	0	50	ADAA	
NCCCCCCCC(=O)O	1689483	UQXNEWQGGVUVQA-UHFFFAOYSA-N	159.229	1.370	0	50	ADAA	in-vitro
CN(C)c1ncc(C=O)s1	2518231	ZOPJEHPVWLTDJW-UHFFFAOYSA-N	156.210	1.022	0	50	ADAA	in-vitro
NC(=O)c1ccc(Cl)cc1F	2527879	ISXNTFNVBYPXMO-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	
COC(CCC(OC)OC)OC	2581998	BJRGNROMZGSJDC-UHFFFAOYSA-N	178.228	1.004	0	50	ADAA	in-vitro
Fc1cnccc1Br	2598039	QBLOMVIUENUOJY-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
C[C@H]1CCCO1	5226872	JWUJQDFVADABEY-YFKPBYRVSA-N	86.134	1.185	0	50	ADAA	in-vitro
C[C@@H]1SCCC1=O	5227203	YMZZPMVKABUEBL-BYPYZUCNSA-N	116.185	1.081	0	50	ADAA	endogenous,in-man
CCCNC(=O)c1ccc(F)cc1	5430942	JKUGHIBZJGKKTQ-UHFFFAOYSA-N	181.210	1.966	0	50	ADAA	in-vitro
CNCc1ccc(C)s1	5969508	XZPLAHRPQQWZFX-UHFFFAOYSA-N	141.239	1.776	0	50	ADAA	in-vitro
CCn1nc(C(C)C)cc1C(=O)O	6677541	UXYCNMJKQFUIAB-UHFFFAOYSA-N	182.223	1.725	0	50	ADAA	in-vitro
CCN(CC)CC[C@@H]1CCCCN1	6677782	OAJBLGVEZPYPSE-NSHDSACASA-N	184.327	1.860	0	50	ADAA	
CCOC(=O)CSc1ncccn1	6699911	IPVXVPWQCQMKII-UHFFFAOYSA-N	198.247	1.132	0	50	ADAA	
Cc1nc(N)ccc1Cl	15423947	SHIKRPPKGCWKJO-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CCNC[C@H]1CCCCO1	19090282	NWPMUJHTBUOZQN-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	
O[C@@H]1CCCC[C@@H]1N1CCCCC1	21998086	UXCABTUQGBBPPF-WDEREUQCSA-N	183.295	1.776	0	50	ADAA	in-vitro
CC[C@H](N)c1ncc(C)[nH]1	37507218	DLKUIKKXLRKYMM-LURJTMIESA-N	139.202	1.128	0	50	ADAA	
COc1ccc2n[nH]c(N)c2c1	59156048	BZMRACNPNBEQJQ-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC12CCOCC2	88248290	YMFHJKPSMOGHHD-MRVPVSSYSA-N	184.235	1.366	0	50	ADAA	in-vitro
Cc1ccc(Cl)[nH]c1=O	91296935	ZUOBGUJWZCQOCS-UHFFFAOYSA-N	143.573	1.337	0	50	ADAA	in-vitro
O=C(O)C1[C@H]2C=CC3C=C[C@H]1C32	95697842	VNYOYYUXLNZJCR-ZFDXQJORSA-N	162.188	1.305	0	50	ADAA	
CN[C@@H]1CCC=CCC[C@H]1O	113897606	ZIPHROPQEVRVEK-RKDXNWHRSA-N	155.241	1.066	0	50	ADAA	
C=CC(=O)N[C@@H]1CC[C@H]2CC[C@H]1OC2	952878425	DRHCEWYXGQBNJQ-IVZWLZJFSA-N	195.262	1.246	0	50	ADAA	
COc1cc(O)c2c(O)nccc2c1	1857779638	SIMROBSLLNQNLZ-UHFFFAOYSA-N	191.186	1.655	0	50	ADAA	
OC[C@@]12CCC[C@@H](CNC1)C2(F)F	1875361914	HUKIHOOYNGZNBK-JGVFFNPUSA-N	191.221	1.004	0	50	ADAA	
CC(=O)Nc1ccc(Cl)c(N)c1	403359	MIIPQGGYCFVDAI-UHFFFAOYSA-N	184.626	1.881	0	50	ADAA	in-vitro
COc1cccc(OC)n1	404371	IBTGEEMBZJBBSH-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
CCOC(=O)c1ccccc1NC	1600505	WBSWYVBUGLBCOV-UHFFFAOYSA-N	179.219	1.905	0	50	ADAA	endogenous,in-man
COc1ccc(C(C)=O)cc1N	1663931	LRUQWUYHWFRXPC-UHFFFAOYSA-N	165.192	1.480	0	50	ADAA	in-vitro
O=C1CCCC(=O)N1Cc1ccco1	2269549	YIIKNVXDEJFRCR-UHFFFAOYSA-N	193.202	1.319	0	50	ADAA	
O=C(O)c1cc2cccc(O)c2[nH]1	2512939	RKTALADUQKJJKU-UHFFFAOYSA-N	177.159	1.572	0	50	ADAA	in-vitro
Cc1ccc(OC[C@@H](C)O)cc1	2556882	VTOVIJQMFYQNSX-SECBINFHSA-N	166.220	1.755	0	50	ADAA	
CCNCc1ccccc1OC	2563411	JWUPFXRVSIJGAM-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	in-vitro
CCc1ccccc1[C@@H](N)CC(=O)O	3678225	OXHHZHRTZJZMKR-JTQLQIEISA-N	193.246	1.724	0	50	ADAA	in-vitro
NC1CCN(Cc2cccnc2)CC1	6677799	MSXJQLZTWITCEC-UHFFFAOYSA-N	191.278	1.005	0	50	ADAA	in-vitro
c1cn(CC[C@@H]2CCCCN2)cn1	15635553	JXFKUPRQMYDHOQ-JTQLQIEISA-N	179.267	1.415	0	50	ADAA	
CC(C)(C)c1cc(C=O)n[nH]1	19091027	UPKIRZZYJRVBSJ-UHFFFAOYSA-N	152.197	1.520	0	50	ADAA	in-vitro
COc1cccc2c1OCCCNC2	19093452	HXTYUGLBGRVXSD-UHFFFAOYSA-N	193.246	1.567	0	50	ADAA	in-vitro
COC(=O)c1cc(O)ccc1Cl	21298761	UCNCJYKKAJVLQK-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
COC(=O)c1c(C)cccc1N	32170166	HCLLOQLXKCCWLJ-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
COc1cc(O)ccc1C	34467116	SOYWOKSOKVRZRZ-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	in-vitro
NCc1cnccc1Cl	35570032	ORHVJXZYOADENO-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
NC(=O)c1cc(-c2ccccc2)on1	36962847	ASVXNFGUPSDDTA-UHFFFAOYSA-N	188.186	1.441	0	50	ADAA	in-vitro
COC(=O)C1CC2(CC(C(=O)O)C2)C1	38866528	NNVZYAFUSDVQII-UHFFFAOYSA-N	198.218	1.050	0	50	ADAA	in-vitro
CCc1sc(N)nc1C	39276598	FHHIPSIIRBMAFM-UHFFFAOYSA-N	142.227	1.596	0	50	ADAA	in-vitro
Cc1cccc([C@H](C)N)n1	42383836	WYWLBJSLKUQLHT-ZETCQYMHSA-N	136.198	1.410	0	50	ADAA	in-vitro
CN(C)CCC(=O)c1cccc(F)c1	53974338	MYIFKPGNLNJEGE-UHFFFAOYSA-N	195.237	1.960	0	50	ADAA	
OCc1cc2cccnc2[nH]1	83250875	XNNPFSSPGFCLLA-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
NNc1cc(C2CCC2)c(Cl)nn1	104531813	IVRWVTZEDDEEBB-UHFFFAOYSA-N	198.657	1.683	0	50	ADAA	
Cn1cc(C(F)(F)F)nc1C(=O)O	107234934	DYQXNEOHILYDEP-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	
O=C(O)c1ccc2c(c1)CNCCC2	145092017	LEQHAGKSIRYJDT-UHFFFAOYSA-N	191.230	1.421	0	50	ADAA	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2C1	166820390	GLWHHMBAMGJDAE-YUMQZZPRSA-N	183.251	1.873	0	50	ADAA	
COC(OC)c1cccc(C=O)c1F	169725151	ZKMSEROWLTXNOT-UHFFFAOYSA-N	198.193	1.930	0	50	ADAA	
CCOc1cn2nc(Cl)ccc2n1	196950565	SBKGKTKQPOCZBI-UHFFFAOYSA-N	197.625	1.781	0	50	ADAA	
COC(=O)c1ccnc(SC)c1	200205248	IOWBEZLBCKONCE-UHFFFAOYSA-N	183.232	1.590	0	50	ADAA	
CCc1ccc(O)c(-n2cnnc2)c1	226281252	ZWXXRJONAZDZND-UHFFFAOYSA-N	189.218	1.535	0	50	ADAA	
C1CC([C@H]2CSCCN2)C1	258466868	HSGUAKRNPCWPOZ-MRVPVSSYSA-N	157.282	1.492	0	50	ADAA	
C[C@H](N)C1CC2(CCC2)C1	575487780	VWHKUPYISDJQIH-ZETCQYMHSA-N	139.242	1.914	0	50	ADAA	
C=CC(=O)N[C@@H]1CCS[C@H](C)C1	885487675	DOBMNAJLTNCNQB-HTQZYQBOSA-N	185.292	1.573	0	50	ADAA	
Cc1cc([S@](=O)O)cc(F)n1	1535370251	APIIYTPVZVJWOI-UHFFFAOYSA-N	175.184	1.110	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H](C(F)(F)F)CO1	1857781353	MHWJYCMUQLBOMJ-DMTCNVIQSA-N	184.113	1.038	0	50	ADAA	
Nc1ccc(O)cc1Cl	395500	PNLPXABQLXSICH-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
Nc1c(F)c(F)nc(F)c1F	1085205	PLVFNMQHMRRBAA-UHFFFAOYSA-N	166.077	1.220	0	50	ADAA	in-vitro
O=Cc1cccc(-c2cncnc2)c1	2563847	RAHJVJBPRWJPHE-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
CCCCN(C)CCCN	4226733	FOIBZJBVQYLKTC-UHFFFAOYSA-N	144.262	1.067	0	50	ADAA	in-vitro
C[C@@H](N)Cc1cccc(F)c1	6036836	PIOCLGPCMNPZFT-SSDOTTSWSA-N	153.200	1.715	0	50	ADAA	in-vitro
CCOc1cc(CNC)ccc1OC	8254326	SVYAPZZAANWWGB-UHFFFAOYSA-N	195.262	1.813	0	50	ADAA	in-vitro
Cc1ccnc(C(F)(F)F)n1	11804113	JHOQVQSTUMAGNQ-UHFFFAOYSA-N	162.114	1.804	0	50	ADAA	
CC(C)N1C[C@@H]2CCC[C@H](C1)C2=O	12506093	XJMQPSKRAIRWLP-AOOOYVTPSA-N	181.279	1.696	0	50	ADAA	in-vitro
Cc1cccc(CO)c1F	16159778	QUXNTFQQUQFLDI-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
Clc1n[nH]c2ncccc12	22054899	BGPRRDAIUYNVDJ-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
Cc1ccc(-c2nc(N)no2)cc1	28293079	QFGSQAOPDOZWNQ-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CCOC(=O)CCC1CCNCC1	34076105	XHMFMSVBWJZLBF-UHFFFAOYSA-N	185.267	1.329	0	50	ADAA	in-vitro
O=[S@@](O)c1cccc(Cl)c1	34412601	YIMNROYUOVFUDO-UHFFFAOYSA-N	176.624	1.921	0	50	ADAA	
CN(CCCO)C(=O)OC(C)(C)C	35645155	GJGLBUZZTLPCOT-UHFFFAOYSA-N	189.255	1.236	0	50	ADAA	in-vitro
Cc1n[nH]c2ncnc(Cl)c12	82401686	XFDFMJYQFBHDMF-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2nsnc2c1	82893971	FIIRDTHCKXOULS-UHFFFAOYSA-N	194.215	1.318	0	50	ADAA	
O=C(O)[C@H]1Cc2cccc(Cl)c2O1	95093097	KSSRTMJGUNWSTN-SSDOTTSWSA-N	198.605	1.728	0	50	ADAA	in-vitro
C=CC(=O)Nc1ccnc(Cl)c1	122692239	WAZONCUELRSMHN-UHFFFAOYSA-N	182.610	1.860	0	50	ADAA	
C=CC(=O)Nc1cc(C)ccc1O	145201694	HAONKLOXQKUBPK-UHFFFAOYSA-N	177.203	1.825	0	50	ADAA	
CC(C)=CC[C@@]1(CO)CCCNC1	238156393	UQNAMCCVCXCRFQ-NSHDSACASA-N	183.295	1.705	0	50	ADAA	
NCCN1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2CC1	256047897	PFQABNXNXHQRIS-BJDJZHNGSA-N	192.306	1.089	0	50	ADAA	
COC(=O)[C@@H]1CC2(CCCC2)CCN1	261303738	SGUKCNDDXTYSNR-VIFPVBQESA-N	197.278	1.472	0	50	ADAA	
C=CC(=O)NC[C@H]1C=CCC1	711669170	PRRSDCBVYOZXTG-QMMMGPOBSA-N	151.209	1.255	0	50	ADAA	
C[C@@H]1CCC[C@](O)([C@H](N)C2CC2)C1	958528378	NWEQPBXGQILJDF-FBIMIBRVSA-N	183.295	1.665	0	50	ADAA	
COCc1cnc(OC)c(C=O)c1	1535645029	PNVMSHJJBWXVJW-UHFFFAOYSA-N	181.191	1.049	0	50	ADAA	
CC(=O)N1CCc2cccc(N)c21	80840	ZFSYJCQFOKJSFE-UHFFFAOYSA-N	176.219	1.178	0	50	ADAA	in-vitro
NNc1ccc(F)cc1F	153133	RLZUIPTYDYCNQI-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
C[C@@]1(Br)CCOC1=O	155338	MXEVTHILFFSWOG-RXMQYKEDSA-N	179.013	1.087	0	50	ADAA	in-vitro
CCc1nc(C)cc(N)c1O	281709	QTRJLTDNJWSPEY-UHFFFAOYSA-N	152.197	1.240	0	50	ADAA	
COc1ccc(OC)cc1	388747	OHBQPCCCRFSCAX-UHFFFAOYSA-N	138.166	1.704	0	50	ADAA	endogenous,in-man
Nc1ccccc1OC(F)F	528010	CGNAIUUCOVWLLL-UHFFFAOYSA-N	159.135	1.870	0	50	ADAA	in-vitro
O=Cc1ccccc1O	896073	SMQUZDBALVYZAC-UHFFFAOYSA-N	122.123	1.205	0	50	ADAA	endogenous,in-man
C[C@@H]1N=C(c2ccccc2)OC1=O	1643476	HHPTWKXNGPGQJH-ZETCQYMHSA-N	175.187	1.379	0	50	ADAA	
NC[C@@H](c1ccccc1)[C@@H]1CCCN1	2513183	PIXCSVPXJQBNLH-RYUDHWBXSA-N	190.290	1.481	0	50	ADAA	
NC[C@@H](O)c1cccc(Cl)c1	2585994	STJIXOUDTUPEEL-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	biogenic,in-vitro
CCNCc1nccn1CC	4243952	LSNKQYMJJFYPSE-UHFFFAOYSA-N	153.229	1.013	0	50	ADAA	
O=C(O)c1cc(-c2ccco2)[nH]n1	4692723	GKPSFQIKCROJOB-UHFFFAOYSA-N	178.147	1.368	0	50	ADAA	in-vitro
Cn1c(CO)nc2ccc(Cl)cc21	5337961	JICWCEVJVKHWKP-UHFFFAOYSA-N	196.637	1.719	0	50	ADAA	
Cc1ccc(O[C@H]2CCCNC2)cn1	14631801	LDGHEPHQLICVME-JTQLQIEISA-N	192.262	1.521	0	50	ADAA	in-vitro
CONC(=O)c1ccc(Cl)cc1	19074770	BXUGEJAHPQFPGM-UHFFFAOYSA-N	185.610	1.631	0	50	ADAA	
Cc1ccc(CC(=O)O)nc1	26461396	TYHTUJMBDHMENY-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	in-vitro
COC1(OC)C=CCCC1	32135381	OVIPECWZMIWWAS-UHFFFAOYSA-N	142.198	1.716	0	50	ADAA	in-vitro
CC(=O)c1cnc(Cl)nc1	34132842	LISVHIVILJZRDH-UHFFFAOYSA-N	156.572	1.333	0	50	ADAA	in-vitro
Cc1cnc(Br)cc1N	35569822	NZTRUPUDUVCDTC-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=Cc1cc(O)cc(Cl)c1	72482078	BJENCCAVAIAGOF-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
NCC1(c2ccccc2F)COC1	76605054	GSCONSAITBCSAG-UHFFFAOYSA-N	181.210	1.052	0	50	ADAA	
COc1cccc2c1CNCCCO2	96032149	GXESDRIPXMDANK-UHFFFAOYSA-N	193.246	1.567	0	50	ADAA	
CC1(C)CCC(=O)[C@@H]2O[C@H]21	101008632	FUQGQRHDOMRUAA-NKWVEPMBSA-N	140.182	1.143	0	50	ADAA	
C=CC(=O)N[C@@H](C)c1ccccc1O	163905108	CFNJGVQJRKRCIQ-QMMMGPOBSA-N	191.230	1.755	0	50	ADAA	
Cc1cc2cc(C(=O)O)cnc2[nH]1	221170250	FDUHDORMJBWQCC-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
COC(=O)N1[C@@H]2C=C[C@@H]2[C@H]2C[C@H]21	254579318	RNMLTQCJZJSPON-WCTZXXKLSA-N	165.192	1.012	0	50	ADAA	
CCCN(C)C1CC(C(=O)O)C1	260275310	XQSYWPFNVHXUSC-UHFFFAOYSA-N	171.240	1.191	0	50	ADAA	
N[C@@H]1CCC[C@@H]2C[C@H]2CC1	536953077	RMEDTMKYQJMXNB-IWSPIJDZSA-N	139.242	1.914	0	50	ADAA	
O[C@H]1CCC=CCC[C@H]1N1CCCC1	536953344	GSFMIBVRJQLIMQ-NEPJUHHUSA-N	195.306	1.942	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCC[C@@H](F)C1	952885002	XGWAIRWRTADYSG-RKDXNWHRSA-N	185.242	1.817	0	50	ADAA	
CC1=C(c2ccccc2)[C@@H]1C(N)=O	1857689066	DAJNKBTZKBRKRL-SNVBAGLBSA-N	173.215	1.575	0	50	ADAA	
COc1ccc(OCC(N)=S)cc1	119911	ZJMUDUBPOVRRFX-UHFFFAOYSA-N	197.259	1.360	0	50	ADAA	in-vitro
CSc1ccc(CO)cc1	157460	MTXQKSQYMREAGJ-UHFFFAOYSA-N	154.234	1.901	0	50	ADAA	
COc1ccc([C@H](C)N)cc1	295627	JTDGKQNNPKXKII-ZETCQYMHSA-N	151.209	1.715	0	50	ADAA	in-vitro
Clc1cccc2nncn12	1565409	FBQZXTMUYNKLRF-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
CSc1ncnc(SC)c1N	1675978	QEIFJODKTBVZGP-UHFFFAOYSA-N	187.293	1.503	0	50	ADAA	
OCC1CCCCC1	1680819	VSSAZBXXNIABDN-UHFFFAOYSA-N	114.188	1.559	0	50	ADAA	
CCCCNC(=O)CC	1687367	XQZDWKBCGAJXLC-UHFFFAOYSA-N	129.203	1.313	0	50	ADAA	in-vitro
O=C1CCc2cccc(O)c21	1847229	HFMZPBSZKCDKOR-UHFFFAOYSA-N	148.161	1.521	0	50	ADAA	biogenic,in-vitro
Cc1cc(=O)[nH]c2ncccc12	11757517	UYGZBDXIEDQOTH-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	
C[C@@H](CC(=O)O)N1CCCCC1	19092785	JTTZPHBCJGTUME-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
Cc1cc(F)cc(C(=O)O)c1F	19616040	PATNBLNHYHHRQH-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	
Cc1cccc(C(=O)NC2CC2)c1N	22150314	QLZSKLIPZMHIER-UHFFFAOYSA-N	190.246	1.469	0	50	ADAA	
N[C@@H]1COCO[C@@H]1c1ccccc1	34108663	KNURWXWPWSONGI-NXEZZACHSA-N	179.219	1.059	0	50	ADAA	
Cc1cccc2cncn12	38540346	AMTVPXODMPYFPU-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
Nc1noc2cc(F)ccc12	38995631	AOAYZOWGECIQOH-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)OCCN2	40564540	QHAIQLAFSPRIGM-UHFFFAOYSA-N	193.202	1.278	0	50	ADAA	in-vitro
OCc1c(F)cnc2[nH]ccc12	66054276	WTEOTZYPQUTLNZ-UHFFFAOYSA-N	166.155	1.194	0	50	ADAA	in-vitro
Cc1ccc2nc(=S)nc(O)n2c1	71773360	WACHYFSJCWFONB-UHFFFAOYSA-N	193.231	1.473	0	50	ADAA	
CCOC(=O)c1ccnc(C=O)c1	82046674	UWXSUYORWIRRCH-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	
COc1cc([C@H](C)N)ccn1	83137663	FFQSFIMSXWJIAT-LURJTMIESA-N	152.197	1.110	0	50	ADAA	in-vitro
CCN1CCC([C@H](C)C(=O)O)CC1	86717658	DQAPFDUHXLFWJH-QMMMGPOBSA-N	185.267	1.439	0	50	ADAA	
CC(C)Oc1ncccc1O	95347854	AEKPFESCTCGDEA-UHFFFAOYSA-N	153.181	1.574	0	50	ADAA	in-vitro
C[C@]12C[C@]3(O)C[C@](C)(C1)C[C@](N)(C2)C3	100247762	HSRBAOBUCHCHTQ-IWDIQUIJSA-N	195.306	1.809	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CN([C@H](C)C(=O)O)C1	101029250	YNLZNXGLZDYWPC-HRDYMLBCSA-N	185.267	1.437	0	50	ADAA	
NC[C@H](O)C(F)(F)c1ccccc1	213279181	VJWWMRCEBSGPIB-QMMMGPOBSA-N	187.189	1.098	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@H](OCC(=O)O)C1	252156677	PFTRQZLPDWAFRW-BRPSZJMVSA-N	186.251	1.912	0	50	ADAA	
FC[C@H]1CN(c2ccccn2)CCO1	334580713	ARXSAUIJIUCOQU-VIFPVBQESA-N	196.225	1.256	0	50	ADAA	
N[C@]1(c2ccccc2F)C[C@H](O)C1	536957147	CAUMHWRINTWOCW-WKFQBHICSA-N	181.210	1.134	0	50	ADAA	
Cc1nn(C2CCC2)cc1N	685951129	LTJRZEJKFBNJAF-UHFFFAOYSA-N	151.213	1.499	0	50	ADAA	
CCC(=O)c1ncc(CO)s1	757126905	WMPFITDDOORUNT-UHFFFAOYSA-N	171.221	1.228	0	50	ADAA	
CC(C)(C)[C@H](N)[C@]1(O)CCSC1	958528268	LVSORKCQGZHLFB-CBAPKCEASA-N	189.324	1.228	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1cnco1)C2	958537857	BGFPYORHQKTTDQ-HKPALBBZSA-N	193.202	1.427	0	50	ADAA	
O=C(O)CCc1ccco1	152318	XLTJXJJMUFDQEZ-UHFFFAOYSA-N	140.138	1.297	0	50	ADAA	in-vitro
CC1(C)[C@H]2C[C@H](O)[C@](C)(O)[C@@H]1C2	161972	MOILFCKRQFQVFS-BDNRQGISSA-N	170.252	1.164	0	50	ADAA	in-vitro
NNc1cc(Cl)ccc1C(=O)O	394714	KYWPNZIFBRJDLD-UHFFFAOYSA-N	186.598	1.324	0	50	ADAA	in-vitro
CC(C)N1C=[N+](C(C)C)CC1	1639391	LFTUFSYRRKKIHV-UHFFFAOYSA-N	155.265	1.160	0	50	ADAA	in-vitro
CC[C@@H](CO)C[C@@H](CC)CO	2386043	OJRJDENLRJHEJO-RKDXNWHRSA-N	160.257	1.414	0	50	ADAA	in-vitro
CCCc1cc(C(=O)OCC)nn1C	2527278	RUCHDNJKZWSJHB-UHFFFAOYSA-N	196.250	1.549	0	50	ADAA	in-vitro
O=C(O)c1[nH]nc2cc(F)c(F)cc12	2547961	NKVHNRMDLDYXKZ-UHFFFAOYSA-N	198.128	1.539	0	50	ADAA	in-vitro
NCCOc1ccccc1Cl	2581912	NAPNYPMMDVRKGM-UHFFFAOYSA-N	171.627	1.678	0	50	ADAA	in-vitro
O=Cc1ncccc1F	4208890	OZIMPUNGBUYCSP-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	
OC[C@H]1COc2ccccc2C1	4271753	UPDSWAQIQZFOLF-QMMMGPOBSA-N	164.204	1.230	0	50	ADAA	in-vitro
O=C1CC[C@@H]2CCCC[C@]2(O)C1	4532555	SZDWYASYOPNFRB-WPRPVWTQSA-N	168.236	1.661	0	50	ADAA	
NC(=O)C1CCCCCC1	5133718	QJVFPOMUIKCQED-UHFFFAOYSA-N	141.214	1.442	0	50	ADAA	
Cc1cccc2c(=O)[nH]ccc12	8699925	WSXOURRQDMFDRD-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	
Cc1ccccc1-c1noc(CN)n1	8729114	CTUVGWXDOQVBTG-UHFFFAOYSA-N	189.218	1.504	0	50	ADAA	
C[C@H](N)c1cccc(O)c1	11920645	WFRNDUQAIZJRPZ-LURJTMIESA-N	137.182	1.412	0	50	ADAA	in-vitro
Cc1cc(C)c([C@H](N)CO)cc1C	12404660	GKSHQZSSTGBJAT-LLVKDONJSA-N	179.263	1.604	0	50	ADAA	in-vitro
NCc1cn[nH]c1-c1cccs1	19088078	SFJAYMBBHVEYSM-UHFFFAOYSA-N	179.248	1.597	0	50	ADAA	
O=C(O)c1ccc([C@H]2CCCN2)s1	19088665	GTPRCVGAXQLEJZ-ZCFIWIBFSA-N	197.259	1.871	0	50	ADAA	in-vitro
CC(=O)Nc1cc(C)c(C)cc1N	20157494	WKEUMFIOEAKELW-UHFFFAOYSA-N	178.235	1.844	0	50	ADAA	in-vitro
CN1Cc2cc(N)ccc2N(C)C1=O	20439633	PLAPIGUFVSEGFT-UHFFFAOYSA-N	191.234	1.270	0	50	ADAA	in-vitro
COC(=O)c1c(N)cccc1Cl	32191995	BXRYSXCIRIKKJV-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	
CCOC(OCC)c1ncc[nH]1	32250015	GDYWVVQIJJWUFA-UHFFFAOYSA-N	170.212	1.481	0	50	ADAA	
Clc1ncnc2cc[nH]c12	33844362	ZGJDDWOXVGDTSP-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
CCOC(=O)c1noc(Cl)c1C	34070555	JJDXFKFEDCSVIB-UHFFFAOYSA-N	189.598	1.813	0	50	ADAA	in-vitro
COCO[C@@H]1CCC[C@@]12C=CCO2	43763186	OBBCTUMPHVTRKC-NXEZZACHSA-N	184.235	1.485	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]1C1CC1	51690971	MZCSKKFXNXGUGR-RITPCOANSA-N	126.155	1.117	0	50	ADAA	in-vitro
COc1ncnc(Cl)c1C	82565145	QJLIOQJTHRFATQ-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	
CNC(=O)c1ccc2c(c1)CCOC2	145822263	KOSJNPFNFKMBML-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	
CC(=O)c1ccc(C(=O)O)c(N)c1	149297460	FXVWSOCGDWHQCS-UHFFFAOYSA-N	179.175	1.170	0	50	ADAA	
Nc1c(CO)ccc(F)c1F	238564887	UNBPFJIUOUOZBR-UHFFFAOYSA-N	159.135	1.039	0	50	ADAA	in-vitro
Cc1sc(N)nc1[C@H]1CCCOC1	258229885	ZIZMPBXBOWGBHN-ZETCQYMHSA-N	198.291	1.928	0	50	ADAA	
OC[C@H]1CCCN1[C@H]1C[C@H]2CC[C@H]1C2	299872763	GNCLPIVJXUTHIQ-YFKTTZPYSA-N	195.306	1.632	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@H](F)C1=O	536952437	CCGMKEVAJMELJF-VQVTYTSYSA-N	144.189	1.960	0	50	ADAA	
CCC(=O)N1CCC[C@@H](CCO)CC1	622729520	BENGDEVAHREFQL-SNVBAGLBSA-N	199.294	1.408	0	50	ADAA	
CC[C@H](NC1(C(N)=O)CC1)[C@@H]1C[C@@H]1C	635527919	NBRDDWYFZXRLDJ-YIZRAAEISA-N	196.294	1.029	0	50	ADAA	
N[C@H](C1CCCC1)C1(O)CCCC1	958528489	USUUKSRUTHMXMW-SNVBAGLBSA-N	183.295	1.809	0	50	ADAA	
CCC[C@H](N)C1(O)CCC1	958528804	VRYPDIYKJQSFRP-ZETCQYMHSA-N	143.230	1.029	0	50	ADAA	
OCc1c(F)cccc1Cl	154651	ZZFCUESFXBCRSC-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
C[C@@H](N)[C@H](O)c1ccccc1	157548	DLNKOYKMWOXYQA-APPZFPTMSA-N	151.209	1.067	0	50	ADAA	aggregator,biogenic,in-man
CC(=O)OC1CCCCC1	407092	YYLLIJHXUHJATK-UHFFFAOYSA-N	142.198	1.882	0	50	ADAA	endogenous,in-man
Cc1cc(N)n(Cc2ccco2)n1	794939	FFDJKHAMSFTBPZ-UHFFFAOYSA-N	177.207	1.415	0	50	ADAA	
Oc1cccc(-c2csnn2)c1	1383138	IZLRQXRSXFYSEQ-UHFFFAOYSA-N	178.216	1.911	0	50	ADAA	in-vitro
CCOC(=O)CC(OCC)OCC	1730613	SIALOQYKFQEKOG-UHFFFAOYSA-N	190.239	1.339	0	50	ADAA	in-vitro
COc1ccc(F)c(F)c1N	2565165	BQTUMZLZYFMZBB-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	in-vitro
CNCc1ccnc(Cl)c1	4072645	NIBLXLUVASMQFM-UHFFFAOYSA-N	156.616	1.454	0	50	ADAA	in-vitro
O[C@@H]1CCC2CC[C@@H](O)CC2C1	5085443	ALMLVUGGLRJZPE-YDYPAMBWSA-N	170.252	1.308	0	50	ADAA	in-vitro
Cc1cccc(NC#N)n1	13281490	APKOYTNBEQBCTL-UHFFFAOYSA-N	133.154	1.283	0	50	ADAA	
Cc1cccn2c(CN)cnc12	19091590	PSDUDKHRMOLAJK-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(O)cc1	19837220	PJZGKFIQQGYRGI-UHFFFAOYSA-N	177.203	1.284	0	50	ADAA	in-vitro
Nc1cc(Br)cc(N)n1	19851313	KXHPZYVKCDTIHE-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
O=C(O)c1cnc2c(c1)CCC2	20441996	KDCDSNYNWQNPRU-UHFFFAOYSA-N	163.176	1.269	0	50	ADAA	in-vitro
N[C@H]1CCCc2cnccc21	20971806	YURMVGXJVVCSMU-VIFPVBQESA-N	148.209	1.418	0	50	ADAA	in-vitro
OCc1c[nH]c(-c2ccc(F)cc2)n1	34216593	VSSRQWLMZUGXRC-UHFFFAOYSA-N	192.193	1.708	0	50	ADAA	in-vitro
Clc1nc(Br)n[nH]1	66324844	LYBWHBAOGXXXKE-UHFFFAOYSA-N	182.408	1.221	0	50	ADAA	in-vitro
O=C1CCC2(CC1)COC2	95630859	BDCXOUHNUCOJAW-UHFFFAOYSA-N	140.182	1.146	0	50	ADAA	in-vitro
[CH]1[CH][CH][CH][CH]1	100032775	HPYIUKIBUJFXII-UHFFFAOYSA-N	65.095	1.021	0	50	ADAA	investigational
N#CN1CCCCCC1	139149175	CMIGYELBZZWTBE-UHFFFAOYSA-N	124.187	1.343	0	50	ADAA	
O=C(O)c1ccc(CO)c(Cl)c1	144358276	FPXVJBXREBFMGY-UHFFFAOYSA-N	186.594	1.531	0	50	ADAA	in-vitro
CC(C)(C)[C@H](N)C1(O)CCC1	149621820	HIPFRWXSZJROES-ZETCQYMHSA-N	157.257	1.275	0	50	ADAA	
Cc1cc(O)cnc1OC(C)C	208359817	VYEWEJJXLFTHQQ-UHFFFAOYSA-N	167.208	1.883	0	50	ADAA	in-vitro
CCc1cc(F)cc(N)c1OC	212382454	OJQRPCRFTJLGLM-UHFFFAOYSA-N	169.199	1.979	0	50	ADAA	
CC1(CC2CCNCC2)OCCO1	238234203	YUZDRGQWAKLHLZ-UHFFFAOYSA-N	185.267	1.139	0	50	ADAA	
CC1(C)[C@@H](O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1O	257356235	GYGNFFQNMXSSQE-JYRVZRIJSA-N	196.290	1.410	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@@H]2CCC[C@H]2O1	1335324050	MXRCFDJIBBRNCF-LPEHRKFASA-N	195.262	1.246	0	50	ADAA	
c1cc(-c2nnc3n2CCCC3)co1	1616018916	FFWBEHPJUPBWRT-UHFFFAOYSA-N	189.218	1.874	0	50	ADAA	
COC12CCC(N)(CC1)C2	1772717003	LZCMCOHNGAKBLM-UHFFFAOYSA-N	141.214	1.047	0	50	ADAA	
Nc1ccc(C(=O)c2ccncc2)cc1	56365	FFVZARAUVKUVRN-UHFFFAOYSA-N	198.225	1.895	0	50	ADAA	
O=C(O)c1cc2cc(O)ccc2[nH]1	155676	BIMHWDJKNOMNLD-UHFFFAOYSA-N	177.159	1.572	0	50	ADAA	in-vitro
Oc1ccccc1[C@H](O)C(F)(F)F	203308	MHTGXMCWGPMOFB-ZETCQYMHSA-N	192.136	1.988	0	50	ADAA	
O=C1C[C@@H](c2ccccc2)CN1	217193	HOJZEMQCQRPLQQ-SECBINFHSA-N	161.204	1.290	0	50	ADAA	in-vitro
CCOC(=O)c1nc(N)sc1C	243170	KTGUPAFUVGHOQS-UHFFFAOYSA-N	186.236	1.210	0	50	ADAA	in-vitro
C1CCCN(C2CCNCC2)CC1	299486	YEXWRRMPRFUMJW-UHFFFAOYSA-N	182.311	1.614	0	50	ADAA	in-vitro
O=C(O)[C@@H]1O[C@@H]1c1ccccc1	488419	HALONVPKHYIEQU-HTQZYQBOSA-N	164.160	1.211	0	50	ADAA	in-vitro
COc1ccc(C=O)c(O)c1	1420780	WZUODJNEIXSNEU-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	biogenic,in-vitro
COC(=O)c1ccccc1C(C)=O	1599403	UFOAYTOVTNNRKJ-UHFFFAOYSA-N	178.187	1.676	0	50	ADAA	in-vitro
C[C@H](O)C1CCCCC1	1700004	JMSUNAQVHOHLMX-ZETCQYMHSA-N	128.215	1.948	0	50	ADAA	in-vitro
C/C=C(/Br)C(=O)O	1716010	YKIKDQYYTAOTPL-NSCUHMNNSA-N	164.986	1.370	0	50	ADAA	
OCc1ccccc1OC(F)F	2560129	JJAUYEZYAXAERE-UHFFFAOYSA-N	174.146	1.780	0	50	ADAA	in-vitro
CCOC(=O)c1c(O)cccc1O	2581144	MIGILBRMELSWJT-UHFFFAOYSA-N	182.175	1.275	0	50	ADAA	
O=c1cc2c3c(cc(O)cc3o1)OC2	2910726	GZZDPSWHUGNQFN-UHFFFAOYSA-N	190.154	1.391	0	50	ADAA	in-vitro
NCc1cc(Cl)ccc1N	4203225	DUDVJYRAOLMJLK-UHFFFAOYSA-N	156.616	1.381	0	50	ADAA	
CCC[C@H](C)N1C[C@@H](C(=O)O)CC1=O	7262956	OEQPHPCHESPSFE-YUMQZZPRSA-N	199.250	1.108	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CO)cc1C	12404588	HSQAORATDQNBDY-SNVBAGLBSA-N	165.236	1.296	0	50	ADAA	in-vitro
NNc1cccc(Br)n1	15021996	PQMFVUNERGGBPG-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
Nc1nc2ccccc2[nH]1	16889973	JWYUFVNJZUSCSM-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
Nc1ccnc(-c2cc(N)ccn2)c1	31519468	WTHJTVKLMSJXEV-UHFFFAOYSA-N	186.218	1.308	0	50	ADAA	in-vitro
O=C(O)c1ncoc1[C@@H]1CCCO1	43304520	ZLZBXGNDIVSVBY-YFKPBYRVSA-N	183.163	1.224	0	50	ADAA	
Nc1ncccc1C1CC1	70621838	BVTBNTIAVIFETQ-UHFFFAOYSA-N	134.182	1.541	0	50	ADAA	
COc1ccn2cc(C)nc2c1	89201683	SSDOUVIAMCJMNJ-UHFFFAOYSA-N	162.192	1.651	0	50	ADAA	
CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	101631696	RAWVLJSYXIAGKW-SDDRHHMPSA-N	194.322	1.422	0	50	ADAA	
Cc1n[nH]cc1CN1CC[C@@](C)(F)C1	335313920	YUNHBNGFRBIRFX-SNVBAGLBSA-N	197.257	1.652	0	50	ADAA	
O=C(O)C1C[C@@H]2CC[C@H](C1)S2	403614894	PANGBUJATBMORQ-DGUCWDHESA-N	172.249	1.745	0	50	ADAA	
N[C@@H]1CCC[C@]23OCC[C@@H]2C[C@H]13	1535645457	ADHIRBIGUQMHRR-KYXWUPHJSA-N	167.252	1.293	0	50	ADAA	
O[C@H](CF)c1ccc(F)cc1F	1535825182	SLTJJVRVLAAIHQ-MRVPVSSYSA-N	176.137	1.968	0	50	ADAA	
CC(=O)c1c(C)c[nH]c1C	76519	VGZCKCJMYREIKA-UHFFFAOYSA-N	137.182	1.834	0	50	ADAA	in-vitro
O[C@@H](Cn1ccnc1)c1ccccc1	94133	NTWZHQAXJSJOIB-NSHDSACASA-N	188.230	1.617	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc(S(C)(=O)=O)cc1	154311	XJAMLZUKCSRXAF-SSDOTTSWSA-N	199.275	1.110	0	50	ADAA	in-vitro
Fc1cncc(Br)c1	336455	HNNNBQRRIHKFLI-UHFFFAOYSA-N	175.988	1.983	0	50	ADAA	in-vitro
COc1ccccc1[C@@H](C)N	389094	VENQOHAPVLVQKV-SSDOTTSWSA-N	151.209	1.715	0	50	ADAA	in-vitro
Cc1cc(CN)c(C)cc1CN	393996	AJSMFLLYPNSHIV-UHFFFAOYSA-N	164.252	1.221	0	50	ADAA	
CC[C@@H](O)CC(C)C	1622080	RGCZULIFYUPTAR-SSDOTTSWSA-N	116.204	1.803	0	50	ADAA	in-vitro
C1CC[C@H](CCN2CCCC2)NC1	1646599	JVSMUMJQZBRHHK-LLVKDONJSA-N	182.311	1.614	0	50	ADAA	in-vitro
Fc1ccnc(Cl)c1	2525818	FGSAQRJRWCZLOB-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
OCCC(F)(F)C(F)(F)F	2573965	JPMHUDBOKDBBLG-UHFFFAOYSA-N	164.073	1.566	0	50	ADAA	in-vitro
COC(=O)c1cc2occc2n1C	4271671	HLHDMNYTHYLWHL-UHFFFAOYSA-N	179.175	1.558	0	50	ADAA	
COC(=O)c1cccc2c1OCCO2	5526454	ZPKXULSJPDNOJY-UHFFFAOYSA-N	194.186	1.244	0	50	ADAA	
O=Cc1cccc2ccnn12	12359564	SGNBVQKSJWCGOJ-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
O=C(O)Cc1c[nH]c2cc(O)ccc12	14455599	TZGSGKKSXSLCAL-UHFFFAOYSA-N	191.186	1.501	0	50	ADAA	
Cc1ccccc1CN(C)C(=N)N	15635609	ORIGETOJKQOVOP-UHFFFAOYSA-N	177.251	1.320	0	50	ADAA	
CCC[C@@]1(CO)CCCNC1	15635648	KKLDBBBTGCAHEC-SECBINFHSA-N	157.257	1.149	0	50	ADAA	in-vitro
O=C(O)c1nc[nH]c1-c1ccccc1	20417226	CGGYEKVCCJJXQZ-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
CC(C)OP(=O)(CO)OC(C)C	21948536	UAXIBJPHBMEGSP-UHFFFAOYSA-N	196.183	1.979	0	50	ADAA	
Cc1ncc(O)cc1Br	21982198	PMNMAKBXPOIUNH-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	in-vitro
CC1CCN([C@@H](CN)C(C)C)CC1	22221154	PKIPECFUQYPWAD-NSHDSACASA-N	184.327	1.702	0	50	ADAA	
CNC(=O)[C@@H](C)Oc1cccc(C)c1	33750739	OOFHHXGMWFJEIF-SECBINFHSA-N	193.246	1.508	0	50	ADAA	
OCCCC1SCCCS1	34540670	HAAITIBBBQSZDQ-UHFFFAOYSA-N	178.322	1.955	0	50	ADAA	
Nc1c(C=O)ccc2cccnc12	34618123	ZAMLCNSCTZZXCU-UHFFFAOYSA-N	172.187	1.630	0	50	ADAA	
O=C(O)c1cccc2c1OCCC2	34936276	LOFOWPRKKPHPDW-UHFFFAOYSA-N	178.187	1.710	0	50	ADAA	in-vitro
C[C@@H](CO)C(F)(F)F	36466088	GPEPNXRUEOKKDO-VKHMYHEASA-N	128.093	1.177	0	50	ADAA	in-vitro
COc1cccc2cc(N)cnc12	58573971	CUFVPQYVBQQPFT-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
O=Cc1cnn(C2CC2)c1	76914600	KHABDBBXXQVOHP-UHFFFAOYSA-N	136.154	1.031	0	50	ADAA	in-vitro
FC1(F)CC[C@H]2CNC[C@H]21	82162951	AXWZHQLOPCLIMR-NTSWFWBYSA-N	147.168	1.251	0	50	ADAA	in-vitro
CNCc1cc(Cl)ccn1	83268940	IJVFBZXCXLCBFD-UHFFFAOYSA-N	156.616	1.454	0	50	ADAA	
O=C1N[C@H]2[C@H]3C[C@H]3CCC=C[C@@H]12	95908257	PGULKXCUSMIPFI-LURQLKTLSA-N	163.220	1.087	0	50	ADAA	
CC1(C)C=C(C(=O)O)C(C)(C)N1[O]	100052129	QILCUDCYZVIAQH-UHFFFAOYSA-N	184.215	1.216	0	50	ADAA	
CC(=O)O[C@@H]1C[C@H]2CC[C@H]1C2	100801243	YXNICIBZSREEPY-XHNCKOQMSA-N	154.209	1.738	0	50	ADAA	
COC(=O)N1[C@@H]2[C@@H](C)C=C[C@@H](C)[C@H]21	104277335	NFPXPVFVDZYKEQ-NWADKGONSA-N	181.235	1.648	0	50	ADAA	
O=C(O)c1cc[nH]c1C1CCC1	225432130	WHAZSBOOZSGSRP-UHFFFAOYSA-N	165.192	1.980	0	50	ADAA	in-vitro
CN[C@H]1C[C@H](OC)C12CCC2	241160583	JYKPJVYIZCJYEC-YUMQZZPRSA-N	155.241	1.163	0	50	ADAA	
Cc1nc(CN2CCC=C(F)C2)no1	336369803	NCOHVEKUIKOGMS-UHFFFAOYSA-N	197.213	1.437	0	50	ADAA	
C=CC(=O)NC1CC2(CO[C@H](C)C2)C1	899226296	PIHPTSNIPXQJFP-FKTRJACZSA-N	195.262	1.246	0	50	ADAA	
O=C(O)[C@H]1C[C@H]2COC[C@H](C2)C1	1857783227	ZPKMRNLGBBUDAG-RNLVFQAGSA-N	170.208	1.134	0	50	ADAA	
O=C(O)C1=Cc2ccccc2OC1	158998	DEBZQUFVQZPPLC-UHFFFAOYSA-N	176.171	1.547	0	50	ADAA	biogenic,in-vitro
C[C@H](O)c1ccc([C@H](C)O)cc1	281911	BHCGGVIVFXWATI-YUMQZZPRSA-N	166.220	1.793	0	50	ADAA	
CCc1nnc(NC(=O)C2CC2)s1	368541	FHALYQUTRFQOOS-UHFFFAOYSA-N	197.263	1.449	0	50	ADAA	
O=C(c1cccnc1)c1ccccn1	1557560	WECOCLXDGWEPGO-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	in-vitro
COCCCNC(=O)c1cccs1	2494065	URUFWBZQNXQCGB-UHFFFAOYSA-N	199.275	1.514	0	50	ADAA	
CCOC(=O)[C@H](F)C(F)(F)F	2525720	YJROLMPBFOAPOX-VKHMYHEASA-N	174.093	1.450	0	50	ADAA	in-vitro
OCc1cc(F)cc2c1OCOC2	4271826	YLADDVZIEBXWQU-UHFFFAOYSA-N	184.166	1.185	0	50	ADAA	in-vitro
NCc1cc(F)cc2c1OCOC2	4277245	JNFVSJNYOFOUDD-UHFFFAOYSA-N	183.182	1.151	0	50	ADAA	in-vitro
CC(C)SCC(=O)O	5010919	FTHCMTYOZSIHJL-UHFFFAOYSA-N	134.200	1.213	0	50	ADAA	in-vitro
Cn1/c(=N\N)sc2ccccc21	13542414	PHOLIFLKGONSGY-CSKARUKUSA-N	179.248	1.014	0	50	ADAA	in-vitro
CN(Cc1cccc(Cl)c1)C(=N)N	15635619	YDQRKPSJLDHAFO-UHFFFAOYSA-N	197.669	1.665	0	50	ADAA	
COc1ccc2nc(CN)[nH]c2c1	19088674	FVXQBRISRBHAAL-UHFFFAOYSA-N	177.207	1.030	0	50	ADAA	
CCc1noc(CNC(C)C)n1	19089786	IDWQREWRKBJTBS-UHFFFAOYSA-N	169.228	1.130	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](N2CCC[C@@H](CO)C2)C1	23280575	HHZLAGZIXNRKKI-IJLUTSLNSA-N	197.322	1.879	0	50	ADAA	
N[C@@H]1CSc2ccccc2C1	34187865	HMJPRXLPAGOYFX-QMMMGPOBSA-N	165.261	1.662	0	50	ADAA	in-vitro
OC[C@@]12CC=CC[C@]1(CO)CC2	45027640	FTHWXPVRFHVDMX-AOOOYVTPSA-N	168.236	1.088	0	50	ADAA	
Cc1ncc(N)cc1Cl	79006375	WOMATBULYGQEFL-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
COC(=O)c1cc(O)c(C)c(F)c1	82046793	XGUDTZGRCCTTMQ-UHFFFAOYSA-N	184.166	1.626	0	50	ADAA	
O=Cc1c(F)cncc1Cl	95761891	NAPVMCTUXLWQJW-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
CCc1conc1C=O	198849569	VRHNNTPNYAQRGR-UHFFFAOYSA-N	125.127	1.050	0	50	ADAA	
N[C@@H](C(=O)O)C(C1CCC1)C1CCC1	225413127	MLCZDJHSVYPJJX-SNVBAGLBSA-N	197.278	1.615	0	50	ADAA	
COC(=O)[C@]1(C)O[C@]12CCCC[C@@H]2C	227199080	YMSZXGHASBDVRT-LSJOCFKGSA-N	198.262	1.897	0	50	ADAA	
O[C@H]1C[C@@H]2C[C@@H]2C[C@@H]2C[C@@H]12	230122493	AWJFVRNBKGISEO-WUNNTHRKSA-N	138.210	1.413	0	50	ADAA	
CCNC(=O)c1ccc(F)c(O)c1	238257740	NVPUSUHFCDOGQF-UHFFFAOYSA-N	183.182	1.281	0	50	ADAA	
CN(C)Cc1cnc(C=O)s1	238850415	BJSYJISPPSMEAW-UHFFFAOYSA-N	170.237	1.017	0	50	ADAA	in-vitro
Oc1ccc(OCC2CC2)nc1F	261494159	RGPMTQWAIVWWGU-UHFFFAOYSA-N	183.182	1.715	0	50	ADAA	
O=C(Nc1ccns1)[C@H]1CCCO1	585126340	WXDNWTFJXQWPPL-ZCFIWIBFSA-N	198.247	1.261	0	50	ADAA	
CC(F)(F)c1ccnc(O)n1	1775956117	SPTAWDOPHKFPRR-UHFFFAOYSA-N	160.123	1.294	0	50	ADAA	
C[C@@H](N)Cc1ccc(O)cc1	373	GIKNHHRFLCDOEU-SSDOTTSWSA-N	151.209	1.282	0	50	ADAA	biogenic,fda
CN[C@H](C)c1ccc(OC)c(OC)c1	51283	OVAURWWPGDNSAN-MRVPVSSYSA-N	195.262	1.984	0	50	ADAA	
C[C@@H](CC(N)=O)c1ccccc1	270432	JUVMQASSLFSYIO-QMMMGPOBSA-N	163.220	1.666	0	50	ADAA	
CCOc1ccc([C@@H](C)NC=O)cc1	295643	MVTJMZGGNVNYAD-SECBINFHSA-N	193.246	1.892	0	50	ADAA	
O=c1oc2ccccc2cc1O	336205	MJKVTPMWOKAVMS-UHFFFAOYSA-N	162.144	1.499	0	50	ADAA	endogenous,in-man
COC(C[C@@H](C)OC)OC	404443	OMAKZNALRADTRX-ZCFIWIBFSA-N	148.202	1.030	0	50	ADAA	
OCc1cnccc1Cl	1585512	FYKNUGKDTZRYJM-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
CC[C@H]1CCCC[C@@H]1O	1690976	CFYUBZHJDXXXQE-YUMQZZPRSA-N	128.215	1.948	0	50	ADAA	in-vitro
CCCCCC[C@@H](C)NCCO	1703433	FTBVOJZWVWWLFB-SNVBAGLBSA-N	173.300	1.927	0	50	ADAA	
O=C(O)COc1ccc(F)c(F)c1	1732261	TXHHUINCRBZJDL-UHFFFAOYSA-N	188.129	1.428	0	50	ADAA	in-vitro
CC(C)OC(=O)C(C)C	2034380	WVRPFQGZHKZCEB-UHFFFAOYSA-N	130.187	1.594	0	50	ADAA	endogenous,in-man
COc1c(F)ccc(CN)c1F	2527858	AAZMLHVLBRWOGC-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
N[C@H](CCO)c1ccc(F)cc1	2535243	CCJPLYPJQZYBLI-SECBINFHSA-N	169.199	1.208	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](N)[C@@H]1C	3861432	LKWOOKWVBNSLGN-BWZBUEFSSA-N	127.231	1.770	0	50	ADAA	
C[C@@H]([C@@H](O)c1ccccc1)N(C)C	3874419	FMCGSUUBYTWNDP-GXSJLCMTSA-N	179.263	1.670	0	50	ADAA	biogenic,world
Cc1cc(=O)c(Cl)c(C)[nH]1	5350111	UQBTVFMBVKTWNY-UHFFFAOYSA-N	157.600	1.645	0	50	ADAA	
COc1cc(N(C)C)ccc1N	5479623	PXABZNHUEJWLMA-UHFFFAOYSA-N	166.224	1.343	0	50	ADAA	in-vitro
COc1cccc2c1CC[C@H]2N	8699616	JMXMRMSUOHVHOF-SECBINFHSA-N	163.220	1.641	0	50	ADAA	in-vitro
O=[S@]1CCNc2ccccc21	9596232	ANRVBXAHQOMRFK-LLVKDONJSA-N	167.233	1.220	0	50	ADAA	in-vitro
CC(C)(C)C(=O)Nc1cccc(=O)[nH]1	14400894	HZMZDHXEFCTHBD-UHFFFAOYSA-N	194.234	1.360	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1ccc(Cl)cc1	19255449	MIDAWEXSYYTARE-JTQLQIEISA-N	198.697	1.901	0	50	ADAA	in-vitro
Brc1noc(C2CC2)n1	33834951	SKWIAZWIYKVAIP-UHFFFAOYSA-N	189.012	1.710	0	50	ADAA	in-vitro
COC(=O)c1ccc(CC(=O)O)cc1	34480441	TXZVCDJZNRCDKW-UHFFFAOYSA-N	194.186	1.100	0	50	ADAA	in-vitro
N[C@@H](CO)C(F)(F)c1ccccc1	39248390	CBOLUWLXNCPXRF-QMMMGPOBSA-N	187.189	1.098	0	50	ADAA	
O=c1[nH]c(-c2cccc(F)c2)ns1	40449911	DIWNSQFXQVEOPR-UHFFFAOYSA-N	196.206	1.638	0	50	ADAA	
Cc1cc(N)c2c(c1)CCC(=O)N2	49584909	UYBTVPUMRGXSHO-UHFFFAOYSA-N	176.219	1.462	0	50	ADAA	in-vitro
Fc1ccc(-c2nc[nH]n2)cc1	59439553	KAOVZVORXFZEJJ-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	in-vitro
CCOC(=O)N1CC[C@H]2CC[C@H]21	71785340	VDYOOSWQKCCFAD-HTQZYQBOSA-N	169.224	1.627	0	50	ADAA	
CCN(CC)c1ncc2[nH]cnc2n1	95644296	AEKLNDWDOJGCQM-UHFFFAOYSA-N	191.238	1.199	0	50	ADAA	in-vitro
CC[C@@]12CNC[C@@H]1C2	204516201	ZAPBJKNMYYDVGK-NKWVEPMBSA-N	111.188	1.006	0	50	ADAA	
NC12CCCC(C(=O)O)(CC1)CC2	238610154	CWYKKHPAGIZOPU-UHFFFAOYSA-N	183.251	1.513	0	50	ADAA	
C[C@H](N)[C@@H]1COc2cc(O)ccc2C1	675063670	KBAAQSVDUQACAF-CBAPKCEASA-N	193.246	1.291	0	50	ADAA	
c1ncc(-c2nccn2C2CC2)cn1	1875245814	SLQYDUFYCGQNJC-UHFFFAOYSA-N	186.218	1.675	0	50	ADAA	
COCc1nc([C@@H]2CC2(C)C)n[nH]1	1875279647	NRYFVTZWEQZZMS-LURJTMIESA-N	181.239	1.465	0	50	ADAA	
O=CNc1cc(F)cc(F)c1	399152	ZYDUAODJWDWHKD-UHFFFAOYSA-N	157.119	1.533	0	50	ADAA	in-vitro
C/C=C/[C@H](O)CCC	2164155	DODCYMXUZOEOQF-MZTFZBDOSA-N	114.188	1.724	0	50	ADAA	
O=C(O)c1ccnc(N2CCCC2)c1	2527392	PQLHQGBNMJTAEH-UHFFFAOYSA-N	192.218	1.380	0	50	ADAA	in-vitro
CC[C@H](C[C@@H](CC)C(=O)O)C(=O)O	2529147	CEAKZVDHZILFGK-RNFRBKRXSA-N	188.223	1.598	0	50	ADAA	
CCCSc1nsc(N)n1	2566889	NPUZLPUABDSQRR-UHFFFAOYSA-N	175.282	1.622	0	50	ADAA	in-vitro
Cc1c(C=O)c(C(=O)O)c(C)n1C	3913672	FXVSUGBIKIXSGV-UHFFFAOYSA-N	181.191	1.153	0	50	ADAA	
Cc1n[nH]c(N)c1Br	4244008	WZMBDMWFVPKYCF-UHFFFAOYSA-N	176.017	1.063	0	50	ADAA	in-vitro
CCc1cc(C=O)c(O)c(OC)c1	4290751	YSHWKKGQACCKOW-UHFFFAOYSA-N	180.203	1.776	0	50	ADAA	
CC(C)NCc1nccs1	4298826	NMLFQGGSZUWMQJ-UHFFFAOYSA-N	156.254	1.641	0	50	ADAA	
c1csc(CNC[C@@H]2CCCO2)n1	4298834	BJQDUWDHDLFWMO-QMMMGPOBSA-N	198.291	1.412	0	50	ADAA	
CCc1cc2c(cc1C=O)OCCO2	5034120	HWCBMUQIDSJHCE-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	
COc1ccc2cc(N)cnc2c1	5387034	HKLSFALZGDMVDE-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
C[C@@H](N)c1nc(-c2ccccn2)no1	6801305	HYOVNPOQTSTAQV-ZCFIWIBFSA-N	190.206	1.151	0	50	ADAA	
CC(C)Oc1ncccc1C=O	12359575	GNTQOKGIVMJHQG-UHFFFAOYSA-N	165.192	1.681	0	50	ADAA	in-vitro
Cc1[nH]c2ccccc2c(=O)c1O	16343276	FSCXZVPPDJYLDD-UHFFFAOYSA-N	175.187	1.542	0	50	ADAA	in-vitro
CC(C)CCC(=N)N	19089837	WPIFMEPSARWTFQ-UHFFFAOYSA-N	114.192	1.359	0	50	ADAA	in-vitro
c1ccc2c3c([nH]c2c1)CCNC3	19228212	RPROHCOBMVQVIV-UHFFFAOYSA-N	172.231	1.814	0	50	ADAA	biogenic,in-vivo
NC(=O)c1c[nH]nc1C1CCCCC1	20863963	CLCMCJQNYAGBGX-UHFFFAOYSA-N	193.250	1.556	0	50	ADAA	
CCOC(=O)c1ccnc(SC)n1	21303307	DOJUQNDTUGUKLL-UHFFFAOYSA-N	198.247	1.375	0	50	ADAA	in-vitro
Nc1cc(Cl)cc2[nH]c(=O)oc12	22048075	KFRHLRRYYDOKGV-UHFFFAOYSA-N	184.582	1.357	0	50	ADAA	in-vitro
Nc1cnc2ncccc2c1	26459506	ANNPJOHSVWXQRH-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
Clc1cncs1	34493582	YBGBTGGBNZEUJS-UHFFFAOYSA-N	119.576	1.797	0	50	ADAA	
N[C@H]1CC(=O)N(CC2CCCCC2)C1	35679552	MIZGPIULAZEXSR-JTQLQIEISA-N	196.294	1.126	0	50	ADAA	
COC(=O)c1cccc2c1ccn2C	39220402	HVQOOSBDNRKUDW-UHFFFAOYSA-N	189.214	1.965	0	50	ADAA	in-vitro
CNCc1cc(C2CC2)[nH]n1	40457344	DLFXPNWNGBVXPJ-UHFFFAOYSA-N	151.213	1.007	0	50	ADAA	in-vitro
Cn1cnnc1Cc1ccccc1	40545261	RUTQEMDEYPRFRE-UHFFFAOYSA-N	173.219	1.406	0	50	ADAA	
O=c1cc(Cl)nc2sccn12	97757565	DTDIFMCSMLMWTQ-UHFFFAOYSA-N	186.623	1.409	0	50	ADAA	
Cc1cc(O)ccc1CO	98180083	MEIVQIJCALKJAE-UHFFFAOYSA-N	138.166	1.193	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	100060833	LDUKQFUHJZHLRC-FHNUBNKASA-N	150.221	1.579	0	50	ADAA	in-vitro
CCOc1cccc(O)c1F	115154093	XNKRJOQMAPBYQY-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	
c1ccc2c(c1)CNOC2	146987116	QHSWXOMNNUSGTH-UHFFFAOYSA-N	135.166	1.221	0	50	ADAA	in-vitro
CCN(C(C)=O)c1ccc(N)cn1	222379705	GUAZDTWKORFWLL-UHFFFAOYSA-N	179.223	1.037	0	50	ADAA	
Cc1cc(N(C)CC(F)F)ncn1	306698966	DFPWAUKRMJQZAE-UHFFFAOYSA-N	187.193	1.486	0	50	ADAA	
C[C@H]1C(=O)[C@H](C)[C@H]2CC(CO)C[C@H]1C2	307560317	QDLNNXZDIHDFDA-HZQMYPQZSA-N	196.290	1.866	0	50	ADAA	in-vitro
O=C1C[C@H](C(=O)O)C2(CCC2)C1	1772715966	DXANCIYLEXBBRK-SSDOTTSWSA-N	168.192	1.220	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@H]1C[C@@H]2F	1772715982	GDMBWRBRTAHQJC-JRTVQGFMSA-N	130.162	1.115	0	50	ADAA	
O=C(O)[C@@H](O)c1ccccc1Cl	74311	RWOLDZZTBNYTMS-ZETCQYMHSA-N	186.594	1.458	0	50	ADAA	in-vitro
O=C1N[C@H](c2ccccc2)CO1	143125	QDMNNMIOWVJVLY-QMMMGPOBSA-N	163.176	1.468	0	50	ADAA	in-vitro
CC(C)O[P@](C)(=O)O	1565221	GHZKGHQGPXBWSN-UHFFFAOYSA-N	138.103	1.227	0	50	ADAA	
N[C@@H](CCCC(F)(F)F)C(=O)O	1589764	RUEWGWBXZIDRJY-BYPYZUCNSA-N	185.145	1.131	0	50	ADAA	in-vitro
O=C(O)CCC(=O)c1cccc(O)c1	1703852	RBRZHQLWTDIFSE-UHFFFAOYSA-N	194.186	1.440	0	50	ADAA	
CC(C)c1ccc(C(N)=O)cc1	1845948	JFYDEFSWRWLDGE-UHFFFAOYSA-N	163.220	1.909	0	50	ADAA	
COc1ccc2c(c1)OCC2=O	2028097	BLLMRPOVMOPQKC-UHFFFAOYSA-N	164.160	1.270	0	50	ADAA	in-vitro
CCCOc1cccc(CN)c1	4227550	FZZHOOAJILNNEV-UHFFFAOYSA-N	165.236	1.934	0	50	ADAA	in-vitro
OCCc1cccc(Cl)c1	4261835	NDWAVJKRSASRPH-UHFFFAOYSA-N	156.612	1.875	0	50	ADAA	in-vitro
C1CN[C@H]2CCC[C@@H]2C1	4955472	CJNWCWVQGCSQRA-SFYZADRCSA-N	125.215	1.539	0	50	ADAA	
OCCOc1cccc(Cl)c1	5785094	GARMQVNIPCKVOJ-UHFFFAOYSA-N	172.611	1.711	0	50	ADAA	in-vitro
CCCc1noc(C2CCNCC2)n1	12359800	LAZNJVSOGIPLGZ-UHFFFAOYSA-N	195.266	1.489	0	50	ADAA	in-vitro
Cc1cc(C)c([C@@H](N)CO)cc1C	12404659	GKSHQZSSTGBJAT-NSHDSACASA-N	179.263	1.604	0	50	ADAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@@H](C(=O)O)[C@@H]1C(=O)O	13772022	CSNFONFXEJPFQA-ULAWRXDQSA-N	198.218	1.230	0	50	ADAA	
N[C@@H](c1ccccn1)C(F)(F)F	14808531	SYBAWUSIVYUZIZ-LURJTMIESA-N	176.141	1.644	0	50	ADAA	in-vitro
Nc1cccc(Br)n1	19735573	BKLJUYPLUWUEOQ-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
COC(=O)c1ccc2c(c1)CNC2	32915085	RSBKALMWYNRSJK-UHFFFAOYSA-N	177.203	1.076	0	50	ADAA	in-vitro
FC1(F)CNCc2ccccc21	33373932	COWKAQOYHYDALU-UHFFFAOYSA-N	169.174	1.882	0	50	ADAA	in-vitro
O=C(O)c1ccc(CO)c(F)c1	34278632	HPVLUHTXWWJJHM-UHFFFAOYSA-N	170.139	1.016	0	50	ADAA	
O=C(O)Cc1cccc(Cl)n1	35569926	VXIZNALVARXJBD-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
CCOC(=N)CC	37628376	VBZCVIBBTVSYSO-UHFFFAOYSA-N	101.149	1.410	0	50	ADAA	in-vitro
NC[C@@H]1CCCN(c2ccccn2)C1	39570916	MJGYATLGOQZTND-JTQLQIEISA-N	191.278	1.257	0	50	ADAA	
O=c1cc[nH]c2cc(Cl)ncc12	44137969	JCXJMXCMHOCSSO-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CC(C)(C)c1cc(N)n[nH]1	90393816	ZHBXGHWSVIBUCQ-UHFFFAOYSA-N	139.202	1.289	0	50	ADAA	in-vitro
NC[C@@H](c1ccccc1)N1CCCC1	95483744	DIFGFCHLYHBEMH-LBPRGKRZSA-N	190.290	1.782	0	50	ADAA	in-vitro
COc1cc(O)c(F)cc1OC	149568903	JDUSBXZLEPFCHK-UHFFFAOYSA-N	172.155	1.549	0	50	ADAA	in-vitro
CCOc1nccc(C(=O)O)c1F	164083835	YOXWHZZMZBYPDP-UHFFFAOYSA-N	185.154	1.318	0	50	ADAA	
NC[C@H]1CC(F)(F)C1(F)F	238551442	MGNUQBRUBVBCGS-GSVOUGTGSA-N	157.110	1.236	0	50	ADAA	
C[C@H]1[C@H](C)CCC[C@H]1N[C@@H]1CC[C@H]1O	306307495	FQOPXBVFFSFLOC-IYKVGLELSA-N	197.322	1.924	0	50	ADAA	
CC(C)(C)c1cc(N)ncn1	107953	GVFMWHPJTZVYIF-UHFFFAOYSA-N	151.213	1.356	0	50	ADAA	in-vitro
Cc1cc(C)c(N)c(C)c1N	391994	ZVDSMYGTJDFNHN-UHFFFAOYSA-N	150.225	1.776	0	50	ADAA	in-vitro
O=C(c1cccnc1)N1CCCC1	394254	UVTAMWNTYFEONL-UHFFFAOYSA-N	176.219	1.318	0	50	ADAA	
N[C@@H](Cc1ccccc1Cl)C(=O)O	402836	CVZZNRXMDCOHBG-QMMMGPOBSA-N	199.637	1.294	0	50	ADAA	in-vitro
CC1(C)[C@H]2CC[C@]1(C)C(=O)NC2=O	2026036	NRQVXWNPFZZDMQ-QUBYGPBYSA-N	181.235	1.085	0	50	ADAA	
Cc1ccc(S(C)(=O)=O)c(C)c1	2511093	QTPNJZSUGOJDDN-UHFFFAOYSA-N	184.260	1.707	0	50	ADAA	
COCCNCc1cccc(OC)c1	2555545	SZCPVNOHLNRCEQ-UHFFFAOYSA-N	195.262	1.431	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1cccc(F)c1F	4329306	DNWOZEQWCCXGRU-SSDOTTSWSA-N	187.145	1.049	0	50	ADAA	in-vivo
O=C1CC[C@@H]2CCC[C@H]12	5134701	NZTVVUIIJPWANB-BQBZGAKWSA-N	124.183	1.766	0	50	ADAA	
O=C(NC[C@H]1CCCO1)C1CCCC1	5382474	QNTIZDBSUZSIQJ-SNVBAGLBSA-N	197.278	1.472	0	50	ADAA	
Nc1cc(Cl)cc2[nH]ncc12	14983165	PQJUUWRKVHDDTK-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Oc1cnc2cc[nH]c2c1	18556167	YPBPBVINIWDVDK-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CNCc1ccc2c(c1)CN(C)C2	19088808	WCPFNQUISYJYBC-UHFFFAOYSA-N	176.263	1.351	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)ccc1N(C)C	19801598	IQXJWOLTFBRYOK-UHFFFAOYSA-N	179.219	1.759	0	50	ADAA	
CN[C@@H](C)C(=O)c1ccc(C)cc1	22062037	YELGFTGWJGBAQU-VIFPVBQESA-N	177.247	1.786	0	50	ADAA	world
CCOC(=O)c1ncn2ccccc12	34624930	KLRVWFZTEPQRKB-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
Cn1ncc2ccc(F)cc21	40448560	JQHUBDRPYSEPNE-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	
Clc1nccc2c1NCCO2	85224267	GOTGHJHYANOPEJ-UHFFFAOYSA-N	170.599	1.539	0	50	ADAA	in-vitro
COc1ncc(C)cc1O	95201961	JRDKEJRENRFMIP-UHFFFAOYSA-N	139.154	1.104	0	50	ADAA	in-vitro
CCCOC(=O)[C@@H]1CCCCN1	97575274	CGDLELKSYAEMLJ-QMMMGPOBSA-N	171.240	1.082	0	50	ADAA	
C[C@]1(O)CCC[C@H]2C[C@@H]21	101043715	MLCSQPJVFGFBLU-FXQIFTODSA-N	126.199	1.557	0	50	ADAA	
Cn1c(S)nc2cc(Cl)cnc21	148566688	BIIUVILBGXYXFT-UHFFFAOYSA-N	199.666	1.910	0	50	ADAA	
c1cnc(N[C@H]2CCCNCC2)nc1	226473261	BWQKURBTHBPUER-VIFPVBQESA-N	192.266	1.031	0	50	ADAA	
COc1c(C)ccc(C(=O)O)c1F	238362515	MTSHAWUJTSEDPB-UHFFFAOYSA-N	184.166	1.841	0	50	ADAA	
CC(C)[C@@H]1NC(=O)C12CCC2	238852412	FVZQBHGHWLYLMP-ZETCQYMHSA-N	153.225	1.311	0	50	ADAA	in-vitro
O=[N+]([O-])/C=C/CO[C@H]1CCCCO1	261494304	UPBWTXBIWRFLCB-WGAJWPLOSA-N	187.195	1.320	0	50	ADAA	
COc1cccc([S@@](C)(=N)=O)c1	521399401	MWKKHJXJLJJQNF-LBPRGKRZSA-N	185.248	1.731	0	50	ADAA	
ONc1nc2cnccc2s1	606249150	LBBBDLJXIWPSDN-UHFFFAOYSA-N	167.193	1.492	0	50	ADAA	
C[C@@H]1CCC[C@@](O)([C@@H](N)C2CC2)C1	958528382	NWEQPBXGQILJDF-MIMYLULJSA-N	183.295	1.665	0	50	ADAA	
CC1(C)CCO[C@H]1CC(=O)O	1535645661	PXZSBYLDNJMPBB-LURJTMIESA-N	158.197	1.276	0	50	ADAA	
C[C@]1([C@H]2CCCCN2)CCCO1	1772716941	HZAUGZZWTCXMKG-NXEZZACHSA-N	169.268	1.698	0	50	ADAA	
CCOc1ccc(-n2cnnn2)cc1	206162	WEQJMUDQTPVCMT-UHFFFAOYSA-N	190.206	1.061	0	50	ADAA	
O=C1CS[C@@H](c2ccco2)N1	301203	CSQWKSAAMFSAFU-ZETCQYMHSA-N	169.205	1.141	0	50	ADAA	
NC[C@@H]1OCCc2ccccc21	326271	ILJDAFPFCCVDKU-JTQLQIEISA-N	163.220	1.259	0	50	ADAA	in-vitro
NNc1cccc(Br)c1	388325	PESJTQQZJJTNOC-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
C[C@@H]1CCCCN1CCC(=O)O	814476	YRXGDMFQJSOMRN-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
CCCc1ccc(NN)cc1	1494954	GUYURPJIBGUACA-UHFFFAOYSA-N	150.225	1.925	0	50	ADAA	in-vitro
OC1CCCCC1	1532765	HPXRVTGHNJAIIH-UHFFFAOYSA-N	100.161	1.311	0	50	ADAA	in-vivo,metabolite
CCc1ccc[nH]1	2528141	XRPDDDRNQJNHLQ-UHFFFAOYSA-N	95.145	1.577	0	50	ADAA	in-vitro
COc1ccc(F)c(CN)c1	2528604	BAFHKFIYBFCXAU-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
c1csc([C@H]2CCCN2)n1	3732430	OHXHYELTRYIFII-ZCFIWIBFSA-N	154.238	1.568	0	50	ADAA	in-vitro
Cc1cc(C(N)=O)cc(C)c1C(=O)O	4557450	GDVBJIJUBPFSPR-UHFFFAOYSA-N	193.202	1.101	0	50	ADAA	
CN(CCC(=O)O)c1ccccc1	6568840	PCSATANWFCPQGS-UHFFFAOYSA-N	179.219	1.598	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CCCCN1	12336447	BPIRWUNWELABQK-UHFFFAOYSA-N	186.255	1.522	0	50	ADAA	in-vitro
CN1CCNC[C@@H]1c1ccccc1F	20268276	XDEGAOYPBFQQAL-LLVKDONJSA-N	194.253	1.402	0	50	ADAA	in-vitro
CC(C)[C@@H](N)C(F)(F)F	35622856	YGGUXSPKQBCCRM-SCSAIBSYSA-N	141.136	1.532	0	50	ADAA	in-vitro
Cc1cn2cc(CN)nc2s1	36254598	KSLLZRAYBKILAG-UHFFFAOYSA-N	167.237	1.163	0	50	ADAA	in-vitro
O=C1CC2(CCOCC2)C1	87439763	GTLFGGYLSWPBHO-UHFFFAOYSA-N	140.182	1.146	0	50	ADAA	
Cc1cc(C(=O)O)n(C2CC2)n1	113487459	BKXLELBYRGQBCX-UHFFFAOYSA-N	166.180	1.225	0	50	ADAA	
CN(C(=O)C1CCC1)c1cnccn1	225553616	MFIHSOGFJMPROR-UHFFFAOYSA-N	191.234	1.240	0	50	ADAA	
CCOc1ccc(OC)cc1O	231548282	UVXLCJVOKUZISA-UHFFFAOYSA-N	168.192	1.800	0	50	ADAA	
CC(C)[C@@H](C)Oc1nn(C)cc1N	231663989	GPNOGAGORCXLRT-SSDOTTSWSA-N	183.255	1.426	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@@H](OC)C1(C)C	234829852	MZSAEAZHYZHFQN-HTQZYQBOSA-N	183.251	1.102	0	50	ADAA	
COc1cccc2c1CC[C@@]2(C)O	259873017	XYWUCQFISJFSKZ-LLVKDONJSA-N	178.231	1.849	0	50	ADAA	
CC1(C)C[C@H]1[C@H](N)C(F)(F)F	575476475	RXWQHDXXCVZOTO-WHFBIAKZSA-N	167.174	1.922	0	50	ADAA	
CN[C@H]1CCCc2[nH]ccc21	725271357	FHYFBOUUCITWMA-QMMMGPOBSA-N	150.225	1.612	0	50	ADAA	
Cc1nc(Cl)nn1CC(=O)C1CC1	918583608	PPTKXDOXGHSEKH-UHFFFAOYSA-N	199.641	1.219	0	50	ADAA	
CCNc1nc(CC)nc(OCC)n1	186092	OBDQAMHBCJKXJD-UHFFFAOYSA-N	196.254	1.265	0	50	ADAA	
CN[C@H](C)Cc1ccc2c(c1)OCO2	403053	SHXWCVYOXRDMCX-MRVPVSSYSA-N	193.246	1.566	0	50	ADAA	investigational
C[C@H](O)COCc1ccco1	406016	YVAQESYVWRGTLJ-ZETCQYMHSA-N	156.181	1.177	0	50	ADAA	
Cn1cc[nH]c1=S	1187543	PMRYVIKBURPHAH-UHFFFAOYSA-N	114.173	1.083	0	50	ADAA	fda
CNCCCN1CCCCC1	1848438	XQESRORWDXYILU-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	in-vitro
C1=CC[C@@H](c2cccnc2)NC1	2555297	SOPPBXUYQGUQHE-JTQLQIEISA-N	160.220	1.672	0	50	ADAA	endogenous,in-man
CC(C)c1csc(CCN)n1	3708399	NKWDCUDTXYWPNT-UHFFFAOYSA-N	170.281	1.768	0	50	ADAA	
CC(C)NC(=O)c1cccc(F)c1	5384428	ZNFBPSJICUZBIX-UHFFFAOYSA-N	181.210	1.964	0	50	ADAA	in-vitro
Fc1ccccc1[C@H]1CNCCO1	11803007	PBQOCFSZEFFTKV-SNVBAGLBSA-N	181.210	1.487	0	50	ADAA	in-vitro
Cc1ccc2c(C)[n+](C)c(C)cn12	12341396	QENGNMNDGNYZGZ-UHFFFAOYSA-N	175.255	1.689	0	50	ADAA	
Cc1cccc(O[C@H](C)C(N)=O)c1C	12919762	SUQCZWLJVZQRPM-SECBINFHSA-N	193.246	1.556	0	50	ADAA	
O=C(C1CCOCC1)N1CCCCC1	13466595	FTIULBBVEBFNBK-UHFFFAOYSA-N	197.278	1.426	0	50	ADAA	
N[C@@H]1CCNc2ccccc21	20972588	UZAOPTDGCXICDB-MRVPVSSYSA-N	148.209	1.502	0	50	ADAA	in-vitro
COc1ccccc1[C@@H]1CNC(=O)C1	22005509	ZJWRMPWIYONZSB-QMMMGPOBSA-N	191.230	1.299	0	50	ADAA	in-vitro
C[C@@]1(c2ccccc2)CNC[C@H]1CO	34927148	ZHOVSSQOJBGISI-RYUDHWBXSA-N	191.274	1.156	0	50	ADAA	
CC(C)CN(C)C1CCNCC1	37108669	CBENZCKGTXTGSH-UHFFFAOYSA-N	170.300	1.326	0	50	ADAA	
C[C@H](CN)CNCc1ccccc1	44069181	RICFCTFKNQIVMT-SNVBAGLBSA-N	178.279	1.371	0	50	ADAA	in-vitro
NC(=O)Cc1c[nH]c2cc(F)ccc12	82588542	ABWYYLDNFVWGOJ-UHFFFAOYSA-N	192.193	1.335	0	50	ADAA	
NCc1ncc(Br)s1	83825518	SGAFLPBSMPKKCX-UHFFFAOYSA-N	193.069	1.364	0	50	ADAA	in-vitro
COc1ncc(C2CC2)cc1C=O	91366419	UGVRERRWSSSFTN-UHFFFAOYSA-N	177.203	1.780	0	50	ADAA	
O=C(O)N(O)Cc1ccccc1	142482871	GRQZFORKOWAAKO-UHFFFAOYSA-N	167.164	1.556	0	50	ADAA	
C[C@@]1(c2ccc(F)cn2)C[C@H]1CO	156591451	NFZGOFDJHBFHIY-OIBJUYFYSA-N	181.210	1.491	0	50	ADAA	
O=C(O)c1noc2c(F)cccc12	200693560	SALREZVATWXFST-UHFFFAOYSA-N	181.122	1.665	0	50	ADAA	in-vitro
CN(C)c1ccnc(Cl)c1C=O	238317945	ZMVRFWZHWPWOER-UHFFFAOYSA-N	184.626	1.614	0	50	ADAA	in-vitro
N[C@@H](CO)[C@@H]1CCc2ccccc21	238584840	NBXAZRHGAXLFPC-MNOVXSKESA-N	177.247	1.036	0	50	ADAA	
O=C(O)[C@H]1CC2(CCCC2)CCN1	257829836	IZNGGFJHSRDFDT-MRVPVSSYSA-N	183.251	1.383	0	50	ADAA	
C=CC(=O)N1C[C@H]2CC=CC[C@H]2C1	306610104	ZTFOOJFRPBJVQF-AOOOYVTPSA-N	177.247	1.597	0	50	ADAA	
CC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2	625345640	ZGXGKQOHYAGUBA-UWVGGRQHSA-N	179.263	1.940	0	50	ADAA	
Cc1onc(-c2ccc[nH]2)c1C(=O)O	675057980	TZLWBNRQPNCUJB-UHFFFAOYSA-N	192.174	1.676	0	50	ADAA	
N[C@@H]1[C@H]2Cc3ccc(Cl)cc3[C@@H]21	1857779923	AAGRQXJFCBQLKM-LPEHRKFASA-N	179.650	1.937	0	50	ADAA	
CCC[C@H]1OC[C@@H](C)O1	393941	WRTYJFJOOTWPJP-RQJHMYQMSA-N	130.187	1.548	0	50	ADAA	in-vitro
C[C@H](NC(=N)N)c1ccccc1	1571111	KDEAYTOFKXHILE-ZETCQYMHSA-N	163.224	1.231	0	50	ADAA	
Cc1cccc(C)c1N1CCNCC1	2004513	JDVUSTNITSGJOH-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	in-vitro
Cc1c(F)cc(N)cc1F	2243132	QPIOXIGUXPBDHD-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	in-vitro
Cc1cc(C=O)c(C)cc1O	2525029	XLIMLVMYIYSMIQ-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
Nc1cc2ccccc2[nH]1	2576352	IHWDSEPNZDYMNF-UHFFFAOYSA-N	132.166	1.750	0	50	ADAA	in-vitro
Cc1cccc(-c2nnc(N)o2)c1	3166146	IYHZYSITDCSNBQ-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CCN(CCO)c1ccc([N+]#N)cc1	4558801	NMYGDXOIEKJCJA-UHFFFAOYSA-N	192.242	1.990	0	50	ADAA	
Cc1ncnc(N)c1Br	4608284	QOICQCARYUIEJZ-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
C[C@H](O)c1ccc(O)cc1	4654872	PMRFBLQVGJNGLU-LURJTMIESA-N	138.166	1.446	0	50	ADAA	in-vitro,metabolite
O=C(O)c1ccc2[nH]cnc2c1	5234667	COYPLDIXZODDDL-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cc1ccnc(C=O)c1	8698222	UAKMHSRHDUBNJR-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H](N)C(C)(C)C	13351714	IGZORTGLYQDNMF-SSDOTTSWSA-N	187.283	1.702	0	50	ADAA	in-vitro
CCC(=O)NC1CCN(C(C)C)CC1	16580699	WDJAFQBHWUEXLA-UHFFFAOYSA-N	198.310	1.385	0	50	ADAA	
Nc1nnc(-c2ccco2)s1	17173600	NJIPARYFCVPPCA-UHFFFAOYSA-N	167.193	1.380	0	50	ADAA	in-vitro
O=C1CC[C@@H](C(=O)O)c2ccccc21	17352446	KTWAOLHYZNAOLN-SECBINFHSA-N	190.198	1.831	0	50	ADAA	in-vitro
COC(=O)c1ccnc(C(C)=O)c1	19045876	VKPFTQQVEGRJCF-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	in-vitro
OCc1nc(-c2ccccc2)no1	29866008	NOIRXFZFSPXHIM-UHFFFAOYSA-N	176.175	1.229	0	50	ADAA	in-vitro
CC[C@H]1CCCCN1CCN	39134161	AKORAGHXVCPPSO-VIFPVBQESA-N	156.273	1.210	0	50	ADAA	in-vitro
C[C@H]1CCNC1(C)C	51954793	JARCPRULXFKTBE-LURJTMIESA-N	113.204	1.394	0	50	ADAA	in-vitro
CCC1(C(=O)O)CCC1	64033393	XLUXAKJPHJEFKL-UHFFFAOYSA-N	128.171	1.651	0	50	ADAA	in-vitro
C[C@H]1CCC(C)(C)N1	71372413	KYJPHSGZNHRHDB-LURJTMIESA-N	113.204	1.537	0	50	ADAA	
CC[C@](C)(N)C(F)(F)F	71790384	SXFSTVSZZSSYHD-BYPYZUCNSA-N	141.136	1.676	0	50	ADAA	in-vitro
CNC(=O)c1c(F)cc(F)cc1F	75852439	KPYSRIYHVXSSAA-UHFFFAOYSA-N	189.136	1.464	0	50	ADAA	
Ic1cc[nH]n1	89224608	RUKDVLFJSMVBLV-UHFFFAOYSA-N	193.975	1.014	0	50	ADAA	in-vitro
O=c1cc(Cl)nc2c(O)cccn12	95707239	MONKCMUBXIANKO-UHFFFAOYSA-N	196.593	1.054	0	50	ADAA	
Oc1ccc(F)nc1Br	98181696	DRIUDLUPZZLSBP-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	in-vitro
C[C@H](OCc1cncs1)C(=O)O	134027381	RCPWTRNBNAYBEV-YFKPBYRVSA-N	187.220	1.133	0	50	ADAA	
Oc1cc(C(F)(F)F)nc(O)c1F	169064255	REYZQQUOECVQSY-UHFFFAOYSA-N	197.087	1.651	0	50	ADAA	
Nc1cccc2c(F)cncc12	201507569	UCWBARZJJJUCDA-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
NC[C@@H]1CC[C@@H](C2CCCCC2)NC1	212756295	YBWVNNXRLYRNLV-JQWIXIFHSA-N	196.338	1.894	0	50	ADAA	
CC(C)(C)[C@@H]1CCN[C@H](C(=O)O)C1	238154304	TYTJHUHYZVFQDK-SFYZADRCSA-N	185.267	1.485	0	50	ADAA	
Cn1cnc(F)c1Br	248004940	BQYUAFQGTXGVDM-UHFFFAOYSA-N	178.992	1.322	0	50	ADAA	
C[C@@H]1C=CC=C[C@@H]2NC(=O)[C@H]2C=C1	254672375	GTYHSXXHJCAIMA-UTLUCORTSA-N	175.231	1.419	0	50	ADAA	
C=CC(=O)NC1(C(C)C)CC1	307039134	IDACPAZXEIKADG-UHFFFAOYSA-N	153.225	1.477	0	50	ADAA	
CCOC(=O)c1[nH]cc(C)c1C(=O)O	1554770590	HEYYOKQHYXCAOW-UHFFFAOYSA-N	197.190	1.198	0	50	ADAA	
CC(=O)CCc1ccc2c(c1)OCO2	52601	TZJLGGWGVLADDN-UHFFFAOYSA-N	192.214	1.937	0	50	ADAA	endogenous,in-man
Nc1n[nH]c2cc(Cl)ccc12	154498	BPTYMRSBTUERSW-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Nc1ccc2ncoc2c1	168382	ZJYIRVSPPOOPCL-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	in-vitro
O[C@H]1CCCN(Cc2cccnc2)C1	199810	OXMGNUKXSWZDCD-NSHDSACASA-N	192.262	1.038	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]1c1ccccc1	270483	AHDDRJBFJBDEPW-RKDXNWHRSA-N	162.188	1.875	0	50	ADAA	in-vitro
O=C(O)Cc1nc2ccccc2[nH]1	529791	GFTPLFVZKMIYAP-UHFFFAOYSA-N	176.175	1.190	0	50	ADAA	in-vitro
CCn1cc(N)c(C(=O)OC(C)C)n1	2536958	GDJAVDWCXMLOIN-UHFFFAOYSA-N	197.238	1.050	0	50	ADAA	in-vitro
C[C@@H]1C=CCC[C@@H]1C(=O)O	3641954	YEOSVLLFIBOGLI-RQJHMYQMSA-N	140.182	1.673	0	50	ADAA	
Cc1ccnc(C)c1C(=O)O	4202615	XSZKVKMGSAAAJZ-UHFFFAOYSA-N	151.165	1.397	0	50	ADAA	in-vitro
NC1(c2ccccc2)CCOCC1	11833286	FOYWQFRQKUWGJH-UHFFFAOYSA-N	177.247	1.651	0	50	ADAA	in-vitro
Cc1nc([C@H](C)N)cs1	11850451	IXVBHPYKGWVUDT-BYPYZUCNSA-N	142.227	1.471	0	50	ADAA	in-vitro
O=Cc1cccc(C(F)(F)F)n1	19615791	OMFVRHWVFINADV-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
Cc1cccc2[nH]c(N)nc12	34410850	JYYASXKOESRUKU-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
COCOc1ccccc1C(C)=O	38434263	VEAMKXDYEKNHCF-UHFFFAOYSA-N	180.203	1.872	0	50	ADAA	in-vitro
CC[C@H](N)CN(C)Cc1ccccc1	38801456	ULRQBWNNCPAUFZ-LBPRGKRZSA-N	192.306	1.856	0	50	ADAA	
Nc1ccc2c(c1)CC[C@@H](C(=O)O)O2	39083858	GORAJUPUMWTLQH-VIFPVBQESA-N	193.202	1.047	0	50	ADAA	
CC(C)(CO)O[C@@H]1CCCCO1	45028107	KSXRISVGVHABRB-MRVPVSSYSA-N	174.240	1.301	0	50	ADAA	
CN[C@@H]1Cc2ccccc2O[C@@H]1C	60023042	XZVYFMLXHXGBLL-PSASIEDQSA-N	177.247	1.598	0	50	ADAA	
N[C@@H]1CCC[C@@]12CCCO2	95628913	NLUJOWHCPACBPT-HTQZYQBOSA-N	141.214	1.047	0	50	ADAA	
CO[C@H](C[S@](C)=O)c1ccccn1	95918170	LHQWQVOBDSXFJX-NOZJJQNGSA-N	199.275	1.148	0	50	ADAA	
COCCCCCCCCN	96026895	QQKPRRHSQLHKOF-UHFFFAOYSA-N	159.273	1.932	0	50	ADAA	
Cc1c(F)cccc1[C@@H]1COC(N)=N1	113977144	IOHOUWIYOVWGHV-VIFPVBQESA-N	194.209	1.520	0	50	ADAA	in-vitro
COCc1cccc(C(=O)O)c1C	114352585	LDFSSCMVVIQVCR-UHFFFAOYSA-N	180.203	1.840	0	50	ADAA	
NCc1c(F)cc2ncccc2c1F	115875335	LGQFVHNAXTVDQS-UHFFFAOYSA-N	194.184	1.972	0	50	ADAA	
COC(=O)[C@@H](C)c1cccc(O)c1	117205721	GMYIMQYYTKDWNE-ZETCQYMHSA-N	180.203	1.669	0	50	ADAA	
Cc1c(O)cncc1Br	143172287	RSNRWSRGWAAMMO-UHFFFAOYSA-N	188.024	1.858	0	50	ADAA	
BrC1=CCCNC1	216716090	JPADVFNGNAIZMA-UHFFFAOYSA-N	162.030	1.259	0	50	ADAA	in-vitro
CNC12CCC(C(=O)O)(CC1)CC2	224684448	LAWJGOVDTLLKQG-UHFFFAOYSA-N	183.251	1.383	0	50	ADAA	
C[C@@H]1[C@H](N)[C@@H]1c1ccccc1	227697706	VYDUHLWMQFOCQJ-HGNGGELXSA-N	147.221	1.747	0	50	ADAA	
CC(C)c1conc1N	229856479	KQTORQVUWILGQO-UHFFFAOYSA-N	126.159	1.380	0	50	ADAA	
NCc1ncc(Cl)nc1Cl	238603559	YBOFANNRTUZILT-UHFFFAOYSA-N	178.022	1.242	0	50	ADAA	
C#CCCC1(CCC(=O)O)N=N1	238618548	JRNSKSYASHYNCM-UHFFFAOYSA-N	166.180	1.427	0	50	ADAA	
C1CCN([C@@H]2CC[C@H]3CNC[C@@H]32)C1	307021202	GCFVJUMYTDWRHI-GARJFASQSA-N	180.295	1.080	0	50	ADAA	
O=C(N[C@@H]1CC[C@H](F)C1)c1cn[nH]c1	335348741	DRGOJVZEKTYHOF-JGVFFNPUSA-N	197.213	1.030	0	50	ADAA	
CC(=O)c1ccc(CC(=O)O)c(F)c1	498047558	FMNVEGKVIJEIHD-UHFFFAOYSA-N	196.177	1.655	0	50	ADAA	
C[C@H](N)[C@@H]1COc2ccc(F)cc2C1	675063914	UANCUGLHHBAYOL-CBAPKCEASA-N	195.237	1.724	0	50	ADAA	
CC(C)(C)c1cccc(NN)n1	725273358	WSMICCGPDAEMHL-UHFFFAOYSA-N	165.240	1.665	0	50	ADAA	
COC(OC)[C@H]1CC=CCC1	392628	KVQDLLJFLVONBT-QMMMGPOBSA-N	156.225	1.962	0	50	ADAA	
COc1ccc(C[C@@H](C)N)cc1	403036	NEGYEDYHPHMHGK-MRVPVSSYSA-N	165.236	1.585	0	50	ADAA	in-man
CCOC(=O)Cc1cccs1	409164	QSUANHXENVRFDN-UHFFFAOYSA-N	170.233	1.854	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccc[nH]1	1673422	BSQHTIJMZDDKAZ-UHFFFAOYSA-N	153.181	1.120	0	50	ADAA	in-vitro
CCCCCN1CCC[C@@H](C(N)=O)C1	2160108	VMYWLIVDQSXFQA-SNVBAGLBSA-N	198.310	1.374	0	50	ADAA	
OCc1cccc2[nH]ccc12	2382646	BVSGXWCTWBZFEV-UHFFFAOYSA-N	147.177	1.660	0	50	ADAA	in-vitro
CC(C)OC(=O)C(F)(F)F	2560391	ASAXRKSDVDALDT-UHFFFAOYSA-N	156.103	1.500	0	50	ADAA	in-vitro
Cc1cccc(F)c1C(=O)O	4208887	WELNSIYTQJSNRP-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
c1ccn(-c2nncs2)c1	4235167	ADKXCTIVOZKHAD-UHFFFAOYSA-N	151.194	1.329	0	50	ADAA	in-vitro
OCCc1ccc(F)c(F)c1	4255270	LQIZHIYYOQHWNF-UHFFFAOYSA-N	158.147	1.500	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](O)[C@@H]1C	4528545	KMVFQKNNDPKWOX-PRJMDXOYSA-N	128.215	1.803	0	50	ADAA	in-vitro
COc1cccc2sc(N)nc12	8615004	YEBCRAVYUWNFQT-UHFFFAOYSA-N	180.232	1.887	0	50	ADAA	in-vitro
CC(C)NCc1ccc(C(=O)O)cc1	10436485	VTPDRIAWGUXLMR-UHFFFAOYSA-N	193.246	1.883	0	50	ADAA	
Cc1nn(C(C)C)c(C)c1C(=O)O	11920459	YLPYLNUXWGDQAG-UHFFFAOYSA-N	182.223	1.779	0	50	ADAA	in-vitro
CCC[C@@](C)(O)CC(=O)O	14490325	RGRNSTGIHROKJB-SSDOTTSWSA-N	146.186	1.012	0	50	ADAA	
CCOC(=O)Nc1cccc(N)c1	16682968	CUBBETISFVCGIO-UHFFFAOYSA-N	180.207	1.837	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@H]1CCC[C@@H](N)C1	19738626	MDFWHHAKFURWJC-DTWKUNHWSA-N	199.294	1.846	0	50	ADAA	
CC(=O)N1CCC(CCC(=O)O)CC1	33992361	CBWPIRBWBJQAPM-UHFFFAOYSA-N	199.250	1.110	0	50	ADAA	in-vitro
O=C(O)c1ncc(Cl)cc1F	36420016	ISWYPIVHUPCJGU-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
C1CC(=[N+]2CCCC2)[C@H]2CC[C@@H](C1)O2	71785562	OGZUAJUBIOCFOK-ZYHUDNBSSA-N	194.298	1.965	0	50	ADAA	
CC(=O)c1c[nH]c2nccnc12	83269417	GCYNHVZUXWFTIQ-UHFFFAOYSA-N	161.164	1.161	0	50	ADAA	
Cc1ccc(CNCCN(C)C)o1	95223306	KMMNJQOFNFWIQZ-UHFFFAOYSA-N	182.267	1.239	0	50	ADAA	in-vitro
Cc1c2ccc(C=O)cc2nn1C	95707211	QDRUBOKIOFAONW-UHFFFAOYSA-N	174.203	1.694	0	50	ADAA	
Nc1ccnc(F)c1Br	96035912	MIEKOWPVKITENR-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
Cc1nccnc1N1CCC=C(F)C1	335232602	YOKOKCCFQWQUKT-UHFFFAOYSA-N	193.225	1.849	0	50	ADAA	
COc1cnc(N)nc1C1CCCC1	725255289	ITNFKLXKBWVNLY-UHFFFAOYSA-N	193.250	1.725	0	50	ADAA	
C=CC(=O)N[C@@H]1CCC[C@H](F)C1	952884940	UBJONXPTFGIAOO-JGVFFNPUSA-N	171.215	1.569	0	50	ADAA	
ON=c1ssc2c1CCCC2	1772769380	MZBNYOVSUFBBRK-UHFFFAOYSA-N	187.289	1.978	0	50	ADAA	
NCc1cccnc1C1CCC1	2325712115	NZXLRBXWCYDEEQ-UHFFFAOYSA-N	162.236	1.808	0	50	ADAA	
NNc1ccc(F)cc1	85251	ZXBMIRYQUFQQNX-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Cc1ccc(NC2=CC(=O)NC2)cc1	179021	NXEJDELXEXJQRP-UHFFFAOYSA-N	188.230	1.421	0	50	ADAA	
Cc1cccc(OCC(=O)O)c1	393770	VZECTCSEONQIPP-UHFFFAOYSA-N	166.176	1.458	0	50	ADAA	in-vitro
COc1cc(F)cc(OC)c1	409389	IWFKMNAEFPEIOY-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
CC1=NN[C@H](c2ccc(O)cc2)C1	499229	WQUIQKJEEQNJGN-JTQLQIEISA-N	176.219	1.803	0	50	ADAA	
NCCc1cc2ccccc2[nH]1	901392	WRAUXDQDRDJTKM-UHFFFAOYSA-N	160.220	1.669	0	50	ADAA	in-vitro
CC(C)(O)C1(O)CCCC1	1674675	DMPFIPJASXNDQL-UHFFFAOYSA-N	144.214	1.062	0	50	ADAA	
C/C=C/C(=O)OC(C)(C)C	2522733	QHSPZGZEUDEIQM-AATRIKPKSA-N	142.198	1.904	0	50	ADAA	
COc1c(C(=O)O)ccc(F)c1F	2586042	BGBIVLWLYHILBQ-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(O)c(C)c1O	3080841	UVPPZNJTHYPGSF-UHFFFAOYSA-N	196.202	1.583	0	50	ADAA	in-vitro
COc1ccc([C@@H](C)N)cc1F	3705328	WGUPBBABCUKYCC-ZCFIWIBFSA-N	169.199	1.854	0	50	ADAA	in-vitro
CC1(C)CC(O)CC(C)(C)N1	3860933	VDVUCLWJZJHFAV-UHFFFAOYSA-N	157.257	1.288	0	50	ADAA	in-vitro
CC(C)[C@@H]1C(=O)C[C@H](C)CN1C	4005477	ALCOISCHVBFFNS-WCBMZHEXSA-N	169.268	1.552	0	50	ADAA	
COc1cccc2c1CCC(=O)C2	4203726	MDAIAXRTLTVEOU-UHFFFAOYSA-N	176.215	1.753	0	50	ADAA	in-vitro
CO[C@H]1CCC[C@@H](C(=O)O)C1	4529594	KAWNRNMMEKTYGM-RQJHMYQMSA-N	158.197	1.276	0	50	ADAA	in-vitro
CC(C)c1cc(CO)no1	12398374	FUQOVKGUDYTDCX-UHFFFAOYSA-N	141.170	1.290	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC1CC1	15021445	WFFGQLYKMWGXMU-UHFFFAOYSA-N	157.213	1.674	0	50	ADAA	in-vitro
NC1CCN(c2ccccc2F)CC1	15635496	YKSBVTHTVHRBIY-UHFFFAOYSA-N	194.253	1.753	0	50	ADAA	in-vitro
CC(C)N1CCCC(=O)C1	16698052	CYQIRCHOEWIART-UHFFFAOYSA-N	141.214	1.060	0	50	ADAA	in-vitro
CNCc1ccnc(C)c1	19090960	AGBBPYPGNDYNBA-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
Cc1ccc(Cl)c(C(=O)O)c1N	20362719	QIZZHPAEYROYKH-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
CCNC(=N)c1ccccn1	33359739	WOXJBQMUHZACMF-UHFFFAOYSA-N	149.197	1.016	0	50	ADAA	
O=CN(Cc1ccccc1)C1CC1	38949757	GYGPAWDEAGUAPG-UHFFFAOYSA-N	175.231	1.807	0	50	ADAA	
OC1(C(F)(F)F)CCCC1	39059509	KLUJGJIZBPFLJW-UHFFFAOYSA-N	154.131	1.854	0	50	ADAA	in-vitro
N[C@@H]1CCCN(c2nccs2)C1	40434258	BGILKUDVVFXDRH-SSDOTTSWSA-N	183.280	1.071	0	50	ADAA	
O=c1ccc(C2CCC2)n[nH]1	66055242	ZJJALKGGEULFCP-UHFFFAOYSA-N	150.181	1.037	0	50	ADAA	in-vitro
N[C@@H]1Cc2[nH]c3ccccc3c2C1	66339898	FKWRARFTNIXGCG-ZETCQYMHSA-N	172.231	1.594	0	50	ADAA	
CCOC(=O)c1ccnc(Cl)n1	80443071	PWNAFFKEIJSHRD-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
COc1ccc2c(c1F)CNC2	95803712	BKQNHBCTNHZNFY-UHFFFAOYSA-N	167.183	1.438	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@H]1CNCCCN21	138781610	KWCXBDNAWJYLHS-NSHDSACASA-N	188.274	1.411	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	201271068	CRGOACNDJXEJHP-SQQIUAQRSA-N	151.253	1.770	0	50	ADAA	
NCc1cccc(-c2cnco2)c1	221261943	NQWHMXRUVVPQNM-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	
O=C1N[C@@H](c2cccnc2)C12CCC2	238854521	OEGQTIRQGIMGOC-VIFPVBQESA-N	188.230	1.423	0	50	ADAA	
O[C@@]12C[C@H]3[C@H]4C[C@H]5[C@@H](C[C@H]1[C@@H]35)[C@@H]42	247716170	NPYFXTWXHJRJKU-GDIDZOIGSA-N	162.232	1.269	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@@H]1N1CCOCC1	725358659	AQMDKJRQTUDKKT-KOLCDFICSA-N	197.278	1.076	0	50	ADAA	
O=C(O)C[C@@H]1C[C@@H](O)C12CCC2	1535647582	UPKXMUDJGQGEFX-NKWVEPMBSA-N	170.208	1.012	0	50	ADAA	
C1CS[C@H]2CCNC[C@@H]2C1	1857783588	ZXJTYYVLUDPLNM-YUMQZZPRSA-N	157.282	1.492	0	50	ADAA	
Cc1cc(CO)cc(C)c1O	588346	ZVXBWEIAIZEPGR-UHFFFAOYSA-N	152.193	1.501	0	50	ADAA	
O=C1Nc2ccc(Cl)cc2C1=O	1722141	XHDJYQWGFIBCEP-UHFFFAOYSA-N	181.578	1.475	0	50	ADAA	in-vivo
COC1=CCC=CC1	1840966	RGXIXVNKYUAKHS-UHFFFAOYSA-N	110.156	1.867	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccccc1	2539667	RCSSHZGQHHEHPZ-QMMMGPOBSA-N	135.210	1.967	0	50	ADAA	in-vitro
Nc1ccc2c(c1)OC(F)(F)O2	2556425	CVYQRDKVWVBOFP-UHFFFAOYSA-N	173.118	1.590	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)C(=O)O)c1C	3677005	FLGHVLZZFJGYOP-SECBINFHSA-N	179.219	1.388	0	50	ADAA	in-vitro
O=P(O)(O)C(F)(F)C(F)(F)F	3957751	XLWUDBRTNPGWDQ-UHFFFAOYSA-N	199.999	1.319	0	50	ADAA	
O=C(O)[C@H]1C=CC=C[C@@H](C(=O)O)C=C1	5908941	YPHPWQIXXUNZTC-OCAPTIKFSA-N	194.186	1.070	0	50	ADAA	
C[C@@]12CC[C@@H](C[C@@H]1N)C2	8271983	AULUBMWNGZONOY-FXQIFTODSA-N	125.215	1.524	0	50	ADAA	
CNCc1ccccc1C(=O)O	10474723	OEPGNWSDEDOQHX-UHFFFAOYSA-N	165.192	1.104	0	50	ADAA	in-vitro
CNCCCOc1ccc(F)cc1	15019948	MQKGIPJSYFXVES-UHFFFAOYSA-N	183.226	1.814	0	50	ADAA	in-vitro
CCSc1nsc(N)n1	17173608	QUZMBXKLLAANDL-UHFFFAOYSA-N	161.255	1.232	0	50	ADAA	in-vitro
CCn1c(C)ccc1C=O	17811745	DSOIXNQTUQYWRB-UHFFFAOYSA-N	137.182	1.629	0	50	ADAA	in-vitro
c1cc([C@@H]2CCCCN2)n[nH]1	19686240	JNOYHGAZDBVHEM-ZETCQYMHSA-N	151.213	1.224	0	50	ADAA	in-vitro
CCNCc1nc2ccccc2n1C	20216476	GVEPEGPDPYJRLB-UHFFFAOYSA-N	189.262	1.683	0	50	ADAA	
CN(CCCN)c1ccccc1F	20239241	CTWCROAQADYWAQ-UHFFFAOYSA-N	182.242	1.611	0	50	ADAA	in-vitro
CC(C)C[C@H](O)[C@H](C(=O)O)C(C)C	22204015	OQOYIYMXOSYXMN-DTWKUNHWSA-N	188.267	1.750	0	50	ADAA	
Nc1cnc2cccnc2c1	32188793	QTNIZGZNNIWTGC-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
COc1cnnc(Cl)c1OC	71255451	AYYFMEBRLAAWOB-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(CCO)c1	117620579	KMLXXOUXFCXVSL-UHFFFAOYSA-N	179.219	1.180	0	50	ADAA	
CC(=O)Nc1cc(F)c(F)cc1O	139280443	AVWRYZDQEIIHML-UHFFFAOYSA-N	187.145	1.629	0	50	ADAA	in-vitro
OC[C@@]12CCCC[C@H]1NCCC2	215128238	BKGCNMBKYIKJML-ZJUUUORDSA-N	169.268	1.291	0	50	ADAA	
NC(=O)c1cncc(C(F)(F)F)c1	224361058	ZWPCLQQKRKZJAH-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	
O=Cc1c(OC(F)F)ccnc1F	263624784	UDPSCGNDMHUJPJ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CC(C)[C@H]1NC(=O)C12CCCC2	299805270	GQLVLYDHEIOTQD-MRVPVSSYSA-N	167.252	1.701	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCOC(C)(C)C1	952884915	RYSIQRYMCRCODF-SECBINFHSA-N	197.278	1.494	0	50	ADAA	
Nc1cncc(Cl)c1	332989	ZHMASVAJFJFFLS-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
CCCCOC(=O)CC	1586746	BTMVHUNTONAYDX-UHFFFAOYSA-N	130.187	1.740	0	50	ADAA	endogenous,in-man
CCCSC(C)=O	1850875	SBWFWBJCYMBZEY-UHFFFAOYSA-N	118.201	1.676	0	50	ADAA	endogenous,in-man
CC[C@H](NC)[C@@H](O)c1ccccc1	1998662	ROPFLNLFWBUBCT-QWRGUYRKSA-N	179.263	1.718	0	50	ADAA	in-vitro
CCCCS(=O)(=O)CC	2165064	PVSJGAIWOIMZFG-UHFFFAOYSA-N	150.243	1.221	0	50	ADAA	
O=C(O)[C@@H](O)c1ccc(F)c(F)c1	2169775	BKHXODARAOCNDJ-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	in-vitro
Cc1ccc(O)c(F)c1F	2382373	NVYIUITYVMVHJM-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	in-vitro
CCOC(=O)C(F)(Cl)Cl	2560397	PPQCNDDNRAEPNU-UHFFFAOYSA-N	174.986	1.650	0	50	ADAA	in-vitro
CCCNCC	2560588	XCVNDBIXFPGMIW-UHFFFAOYSA-N	87.166	1.006	0	50	ADAA	
O=C(O)Cc1coc2cc(O)ccc12	2647826	ZEMXZWJZCWCPBM-UHFFFAOYSA-N	192.170	1.766	0	50	ADAA	in-vitro
C[C@@H](C(=O)O)n1cc(Cl)cn1	2731955	WTNFOIQEOSAJAG-BYPYZUCNSA-N	174.587	1.182	0	50	ADAA	in-vitro
O=Cc1cc2ccccc2n2nnnc12	3120269	WAAKFCBUSIIVCY-UHFFFAOYSA-N	198.185	1.090	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@H]2CCCC[C@@H]12	4266080	GGVIZLXGQKBSKY-RITPCOANSA-N	169.180	1.016	0	50	ADAA	
O=C(O)C1=NO[C@H]2CCCCCC[C@H]12	4269513	KMVUZOKHFFJNCT-YUMQZZPRSA-N	197.234	1.796	0	50	ADAA	
OC[C@@H]1CCN(C2CCCCC2)C1	11892503	UQWOCKWHWBXITR-SNVBAGLBSA-N	183.295	1.633	0	50	ADAA	in-vitro
COc1ccc2oc(N)nc2c1	16970359	YCBIFQTZAQVLTQ-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	in-vitro
Cc1ccc(-c2nnc(N)o2)cc1	17957910	AXAUHVYAAUVJQR-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
CC(C)Nc1ncc(C=O)cn1	19091560	IMBOMYGUCUKZMX-UHFFFAOYSA-N	165.196	1.109	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C1(N)CCCC1	34239499	KTYIEPAXQWLADO-UHFFFAOYSA-N	185.267	1.600	0	50	ADAA	
O=C(O)c1c(O)cc(F)cc1F	36532657	DHJRFSOFNFQKJE-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
Nc1ccc(F)cc1C(=O)NC1CC1	36882804	JWDWZWFJWZTRNF-UHFFFAOYSA-N	194.209	1.300	0	50	ADAA	
CC(=O)N1CCOc2ccccc21	37627094	RQPSXXZUVYCRIR-UHFFFAOYSA-N	177.203	1.432	0	50	ADAA	
COc1cc(OC)c(C)c(C(=O)O)c1	44126596	WMPVKMPRBLTWIN-UHFFFAOYSA-N	196.202	1.710	0	50	ADAA	
Fc1ccc2cn[nH]c2c1F	75903308	QSIDYFNVUPPDES-UHFFFAOYSA-N	154.119	1.841	0	50	ADAA	in-vitro
CNc1nc(C)c(C(C)=O)s1	82400986	UDDDILVYEDVGMD-UHFFFAOYSA-N	170.237	1.696	0	50	ADAA	
O=C(O)/C=C/[C@@H]1C[C@H]2C=C[C@H]1C2	102312445	PSQVRPSVCYLDTE-LVMSPVEESA-N	164.204	1.839	0	50	ADAA	
CC[C@H](O)CNC(=O)OC(C)(C)C	118739042	KDWNTQCNRHAQBC-ZETCQYMHSA-N	189.255	1.282	0	50	ADAA	
C[C@H](O)c1c(N)cccc1Cl	145553308	SCKNDGHEDFYSJP-YFKPBYRVSA-N	171.627	1.976	0	50	ADAA	
Nc1ncnc2ccc(Cl)nc12	148863234	QPYPQWUXCWISAT-UHFFFAOYSA-N	180.598	1.260	0	50	ADAA	in-vitro
NC[C@@H](c1ccccc1)C(F)F	212472742	VVKVYLUSIQNHNM-QMMMGPOBSA-N	171.190	1.994	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H]1C[C@H]2CC[C@H]1N2	225244929	JDKXBOJQFACLMT-IWSPIJDZSA-N	197.278	1.469	0	50	ADAA	in-vitro
CCCC[C@@H](CC)[C@@H]1NC(=O)NC1=O	238209074	PYBXKONSLVMNPE-SFYZADRCSA-N	198.266	1.411	0	50	ADAA	
COC(=O)c1c(C)cc(N)nc1C	238320860	OQVWNWFLGQAVAP-UHFFFAOYSA-N	180.207	1.067	0	50	ADAA	
N=C(N)[C@H]1CCC(F)(F)C1	300758711	VPBQLIGLGAIEMB-BYPYZUCNSA-N	148.156	1.358	0	50	ADAA	
C1CC[C@@]23CNC[C@@]2(C1)COC3	521399437	NZKRFMXTCLEYGE-UWVGGRQHSA-N	167.252	1.167	0	50	ADAA	
c1cc(-c2cnc3cnccn23)ccn1	2356134621	VAYONIHZZMPIIK-UHFFFAOYSA-N	196.213	1.791	0	50	ADAA	
Cc1cc(C)c(C=O)c(O)c1	330233	QVNGLKIFRNFPQC-UHFFFAOYSA-N	150.177	1.822	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)cc(=O)oc1C	397924	FBPWNVQUVXSXKS-UHFFFAOYSA-N	196.202	1.433	0	50	ADAA	
O=Cc1c(Cl)nc2sccn12	947108	ZUBBEEJDPFMKHA-UHFFFAOYSA-N	186.623	1.862	0	50	ADAA	in-vitro
Cc1cc(C)c2c(N)nsc2n1	1279327	YIHZHHMMABBXRE-UHFFFAOYSA-N	179.248	1.890	0	50	ADAA	in-vitro
COc1cc(C)c(N)c(C)c1	1280952	XFMUCDRJXZLSNE-UHFFFAOYSA-N	151.209	1.894	0	50	ADAA	in-vitro
Cc1cc2cc(CN)ccc2[nH]1	2559727	OZQPOLJBMYZUOL-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	in-vitro
CCNCc1nccs1	4298827	ICZJAGGKGHNBQO-UHFFFAOYSA-N	142.227	1.253	0	50	ADAA	in-vitro
CNC[C@@H]1CCN(c2ccccc2)C1	11892116	SANIGXYLRPTFNH-NSHDSACASA-N	190.290	1.732	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1C(=O)CC(C)=O	19093702	HIRLALHAPSIRQO-SNVBAGLBSA-N	197.278	1.757	0	50	ADAA	in-vitro
NNCc1ccc(C(F)(F)F)cc1	19167803	JYHYIFWDMFXPFG-UHFFFAOYSA-N	190.168	1.669	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(O)c(F)c1	34140817	QEOZGTBBNDHZSK-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	
CCC[C@@H]1C[C@@H]1C(=O)O	34925419	VGXKFXUFNJJDGP-RITPCOANSA-N	128.171	1.507	0	50	ADAA	
N[C@@H]1CC(=O)N(CC2CCCCC2)C1	35679550	MIZGPIULAZEXSR-SNVBAGLBSA-N	196.294	1.126	0	50	ADAA	
COC(=O)c1ccc2c(c1)CC[C@H]2O	36448428	OYRBEGWNWCOVEX-SNVBAGLBSA-N	192.214	1.453	0	50	ADAA	in-vitro
CC(C)c1ncc(C(=O)O)s1	36930125	FVSORVIZXIZSNY-UHFFFAOYSA-N	171.221	1.965	0	50	ADAA	in-vitro
Cc1ncc(N)s1	39134983	IDSUZAVUCMIBBS-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
Cc1cccc(CN)c1F	67802879	PTMINSMPNANRIO-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	
CCOC(=O)C[C@H]1CCN[C@H](C)C1	73657618	TUNOZOLGUBFDSM-BDAKNGLRSA-N	185.267	1.328	0	50	ADAA	
O=C1C[C@@H]2CSC[C@@H]2C1	76575627	WGUHSXWRJNEGPK-OLQVQODUSA-N	142.223	1.329	0	50	ADAA	in-vitro
Cc1ccnc([C@H](C)O)c1	82643597	MLRVQWPIBKUBIN-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	
COC(=O)C(=O)c1cccc(Cl)c1	95729533	LLOQGKAPBBNIPV-UHFFFAOYSA-N	198.605	1.696	0	50	ADAA	
NCc1ncccc1C1CCC1	211277732	JBBYXMYDVUCGOI-UHFFFAOYSA-N	162.236	1.808	0	50	ADAA	
O=C(O)C1CC(NC2CCCCC2)C1	259168296	GNLNGRSABRJLQZ-UHFFFAOYSA-N	197.278	1.772	0	50	ADAA	
C[C@H](O)CN1CCC(F)(F)[C@@H](C)C1	306361635	PXASKIKYYGFDQU-YUMQZZPRSA-N	193.237	1.344	0	50	ADAA	
Cc1c(C=O)cnn1CC(F)(F)F	306462774	KURRERTXGKKPBY-UHFFFAOYSA-N	192.140	1.566	0	50	ADAA	
Cn1cccc2c(=N)cccc1-2	334139260	ZMJBCEIHNOWCMC-UHFFFAOYSA-N	158.204	1.609	0	50	ADAA	
N[C@H](CCNC1CC1)C(F)(F)F	675081329	ABPGFVXAWSCKPY-ZCFIWIBFSA-N	182.189	1.018	0	50	ADAA	
O=C1CCC2(CCC[C@H](CO)O2)CC1	953119715	FLOMWBGTALFARB-SNVBAGLBSA-N	198.262	1.430	0	50	ADAA	
CC1=C(C)C[C@@H](C(=O)O)[C@H](C(=O)O)C1	173585	JCMAJASDGCVYOK-HTQZYQBOSA-N	198.218	1.518	0	50	ADAA	
Cn1c(S)nnc1-c1ccco1	221557	DGJGYKBNBLOGSA-UHFFFAOYSA-N	181.220	1.364	0	50	ADAA	in-vitro
Cc1cc(C)n(C(=O)c2ccco2)n1	283245	LLJSRUPSMPLORG-UHFFFAOYSA-N	190.202	1.781	0	50	ADAA	
Oc1c(F)c(F)cc(F)c1F	406984	PBYIIRLNRCVTMQ-UHFFFAOYSA-N	166.073	1.949	0	50	ADAA	in-vitro
COC(=O)[C@H](C)CN1CCCCC1	1640018	UBJHJGYIZOTJCT-SECBINFHSA-N	185.267	1.281	0	50	ADAA	in-vitro
COc1ccc(O)c(C=O)c1	1656240	FZHSPPYCNDYIKD-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	biogenic,in-vitro
CNCc1cc(OC)cc(OC)c1	2563755	AZLYFFWKOFXIRJ-UHFFFAOYSA-N	181.235	1.423	0	50	ADAA	in-vitro
O=S1(=O)CC[C@H](c2ccccc2)C1	4017413	LKPQZMTWAPOZMV-JTQLQIEISA-N	196.271	1.589	0	50	ADAA	
CNCc1nc2cc(Cl)ccc2[nH]1	4453802	XUJLTGGMKFCUHT-UHFFFAOYSA-N	195.653	1.936	0	50	ADAA	
O=C(O)CCC(=O)N1CCCCCC1	4551324	NQZZZROTIKCZGY-UHFFFAOYSA-N	199.250	1.254	0	50	ADAA	in-vitro
O=C(O)/C=C/C(F)(F)F	4716368	QZBAYURFHCTXOJ-OWOJBTEDSA-N	140.060	1.190	0	50	ADAA	in-vitro
C[N+]1=NN(c2ccccc2)CC1	4823050	DGHKCYSABADYKD-UHFFFAOYSA-N	162.216	1.516	0	50	ADAA	
CC(C)(C)OC(=O)N1CCCCC1=O	5240121	ULMHMJAEGZPQRY-UHFFFAOYSA-N	199.250	1.934	0	50	ADAA	in-vitro
Nc1ccc2c(c1)C(=O)CCC2	5390068	IDNLVJHOEZJNHW-UHFFFAOYSA-N	161.204	1.788	0	50	ADAA	
C1=NCc2ccccc2N1	5517570	LGACUMPRRMLUFZ-UHFFFAOYSA-N	132.166	1.640	0	50	ADAA	
Cc1cc(=O)c2c(O)cc(O)cc2o1	5765136	NCUJRUDLFCGVOE-UHFFFAOYSA-N	192.170	1.513	0	50	ADAA	endogenous,in-vitro
O=C1C[C@@H](Sc2ccccc2)N1	6116148	IQVDSMUMVVBIQZ-SECBINFHSA-N	179.244	1.625	0	50	ADAA	
NCCCc1nc2cc(O)ccc2[nH]1	6445996	QSDIETLTSIOGHE-UHFFFAOYSA-N	191.234	1.160	0	50	ADAA	
O=C(O)c1cnc(O)c(Cl)c1	8698117	OLTRUTPHSBQWAZ-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	in-vitro
Cc1cc(Br)ncc1N	8698239	MVDBPMJQCXZKRB-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=C(c1ccccc1)c1ncco1	12958178	LAYXHUOYWYRVDY-UHFFFAOYSA-N	173.171	1.906	0	50	ADAA	
Cc1cc(CCCO)cc(C)n1	15781889	FVPFWFLIIAPVTN-UHFFFAOYSA-N	165.236	1.623	0	50	ADAA	
O=C(c1ccco1)[C@@H](O)c1ccoc1	22204512	DKLKXDNSZSLWQH-VIFPVBQESA-N	192.170	1.789	0	50	ADAA	
CC(C)(C)NCCNCC(F)(F)F	22466970	JCEDJYDLKRMOKJ-UHFFFAOYSA-N	198.232	1.526	0	50	ADAA	
O=C1OCc2cc(F)ccc21	28647754	KKDJJBAMSYLYQS-UHFFFAOYSA-N	152.124	1.496	0	50	ADAA	in-vitro
O=[N+]([O-])/C=C/C1CC1	34414230	IPCAGMYVDOFLFU-ONEGZZNKSA-N	113.116	1.187	0	50	ADAA	
C/C(=C/C(=O)O)C1CC1	38537660	VADJFJIXYOTWIQ-PLNGDYQASA-N	126.155	1.427	0	50	ADAA	in-vitro
OCc1ncccc1Cl	38948756	VCJIRTWLMWNXEA-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
CC[C@@]1(O)C[C@@H]2CC(=O)C[C@]2(C)C1	71785563	IXHUEJKHLNGVLP-JMJZKYOTSA-N	182.263	1.907	0	50	ADAA	
Cc1nc2ccc(O)cc2c(=O)o1	91692787	NUTQQQZGXDLLMH-UHFFFAOYSA-N	177.159	1.202	0	50	ADAA	in-vitro
Nc1ccc2ncc(F)cc2c1	97758352	ULLKWOKJHCWILZ-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CCC[C@H](O)[C@H](C)[C@H](C)O	100934910	ZMWAURRHTDCQCX-CSMHCCOUSA-N	146.230	1.164	0	50	ADAA	
C[C@]12CCNC[C@@H]1C2	103528758	ZBMMYZWZFOMHSM-NKWVEPMBSA-N	111.188	1.006	0	50	ADAA	
Cc1ccccc1CO[C@H](C)C(=O)O	134174414	MXKMBNPYUKONRN-SECBINFHSA-N	194.230	1.985	0	50	ADAA	in-vitro
CN(C)c1cccc([Si](C)(C)C)n1	195847548	DEXVHGVWBZHWQC-UHFFFAOYSA-N	194.354	1.693	0	50	ADAA	
CN1CC[C@H](N)[C@H]1c1ccc(F)cc1	238854768	PGLORIOSCWIJBZ-WDEREUQCSA-N	194.253	1.530	0	50	ADAA	in-vitro
O=CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	254309541	OQWFGJSSTQRQQM-MVCUBJFGSA-N	180.247	1.984	0	50	ADAA	
O=C(O)CC(=O)Cc1cccc(F)c1	263623603	IYBHJBFTNXHLFV-UHFFFAOYSA-N	196.177	1.412	0	50	ADAA	
NC[C@@H]1CC[C@@H](C(F)(F)F)O1	306467510	QVWFQWWGRNCLDX-WHFBIAKZSA-N	169.146	1.055	0	50	ADAA	
CC(C)C[C@@H](N)c1ocnc1C(=O)O	616568939	ODQKWKDWDYGPGY-ZCFIWIBFSA-N	198.222	1.419	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@H]2CNCC[C@H]2C1	1772716188	WVMUWZVCIPXQEG-UTLUCORTSA-N	197.278	1.487	0	50	ADAA	
O=Cc1cc(C(=O)O)c2ccccn12	1857780366	XYWDJVHGPOMUHG-UHFFFAOYSA-N	189.170	1.450	0	50	ADAA	
CC(=O)Oc1ccc(F)cc1F	152763	SJMMFGNAJFFWNL-UHFFFAOYSA-N	172.130	1.890	0	50	ADAA	in-vitro
Cc1cc(N)cc2sc(N)nc12	247959	ZRQMTKFEAJWGTP-UHFFFAOYSA-N	179.248	1.769	0	50	ADAA	in-vitro
NC(=S)Nc1cccc(C(=O)O)c1	337009	JRQJYVACDJEUDZ-UHFFFAOYSA-N	196.231	1.040	0	50	ADAA	in-vitro
Cc1ccc2[nH]cc(CC(N)=O)c2c1	393977	VQXXRQMLQUGSQL-UHFFFAOYSA-N	188.230	1.504	0	50	ADAA	
CCOC(=O)C=C(C)C	406966	UTXVCHVLDOLVPC-UHFFFAOYSA-N	128.171	1.516	0	50	ADAA	
CCn1ncc(C=O)c1C	874351	BVTRLDWWMDFELV-UHFFFAOYSA-N	138.170	1.024	0	50	ADAA	in-vitro
N=C(N)c1ccc(Br)cc1	1437890	JODFDXUBCBQKNC-UHFFFAOYSA-N	199.051	1.733	0	50	ADAA	in-vitro
Cc1ccc(O)cc1C(=O)O	1668680	ZIOYQUNKXJQXQY-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	biogenic,in-vitro
CC(=O)[C@@H]1CCCCC1=O	1688310	OEKATORRSPXJHE-ZETCQYMHSA-N	140.182	1.335	0	50	ADAA	in-vitro
CC(C)(C)CCS(=O)(=O)O	3075436	SWJVHJZZBCLYLA-UHFFFAOYSA-N	166.242	1.310	0	50	ADAA	
O=Cc1cccn1-c1ccncc1	4384455	SHQQYLBZQFXVFW-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
C[C@@H]1CN(C)[C@H](C)C[C@@H]1N(C)C	4837126	YTSOCSSFMLFCRS-BBBLOLIVSA-N	170.300	1.277	0	50	ADAA	
O=C(NC[C@@H]1CCCO1)C1CCCC1	5382473	QNTIZDBSUZSIQJ-JTQLQIEISA-N	197.278	1.472	0	50	ADAA	
CCCCc1cc(O)n[nH]1	5543105	PHTADJJMQZWTCK-UHFFFAOYSA-N	140.186	1.458	0	50	ADAA	
CN[C@@H](C)Cc1cc(C)ccn1	12397649	AKUIALIJZRZKJA-VIFPVBQESA-N	164.252	1.540	0	50	ADAA	in-vitro
Clc1ncc2[nH]cnc2n1	12493259	JBMBVWROWJGFMG-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
O=C(Nc1ccncc1)C(F)(F)F	13208290	WQSUOLIZDLLWDZ-UHFFFAOYSA-N	190.124	1.582	0	50	ADAA	in-vitro
COc1cccc2[nH]cc(C(=N)N)c12	14807518	XRCWEUDBIBFWFU-UHFFFAOYSA-N	189.218	1.461	0	50	ADAA	
CN(CC(=O)O)Cc1ccccc1F	19087841	VBJVNEZNOCBBPI-UHFFFAOYSA-N	197.209	1.342	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCCC2)nc1	19850829	FFFAXGTZBUMKTI-UHFFFAOYSA-N	176.219	1.494	0	50	ADAA	in-vitro
CC[C@](CO)(c1ccccc1)N(C)C	21299210	JDCWNZJOVSBOLK-LBPRGKRZSA-N	193.290	1.846	0	50	ADAA	in-vitro
CC[C@H]1OC(=O)C(O)=C1C	21984838	IUFQZPBIRYFPFD-RXMQYKEDSA-N	142.154	1.154	0	50	ADAA	endogenous,in-man
O=C(O)c1cnc(F)c(F)c1Cl	21991278	SQMYITSFQKNMHA-UHFFFAOYSA-N	193.536	1.711	0	50	ADAA	in-vitro
Fc1cc2c(cc1F)NCC2	26894098	UTLQGTYJQQKXMQ-UHFFFAOYSA-N	155.147	1.933	0	50	ADAA	in-vitro
O=C(O)C12CCC(C(=O)O)(CC1)C2	34329636	XTHLMMQPSUSPPS-UHFFFAOYSA-N	184.191	1.106	0	50	ADAA	
Cc1cccc([C@@H](C)N)n1	42383833	WYWLBJSLKUQLHT-SSDOTTSWSA-N	136.198	1.410	0	50	ADAA	in-vitro
OCc1nc(Cl)ccc1Cl	57218405	YKQSLENDSAQNKT-UHFFFAOYSA-N	178.018	1.881	0	50	ADAA	in-vitro
c1c2c(cc3c1OCO3)CNC2	66054637	LQOCMFGDZDNZAI-UHFFFAOYSA-N	163.176	1.019	0	50	ADAA	in-vitro
COc1ccc(OC)c(OC)n1	77011223	FIDKPTFJOFOUTP-UHFFFAOYSA-N	169.180	1.107	0	50	ADAA	in-vitro
c1ccc(N2CCCC2)nc1	82712917	AZYTZQYCOBXDGY-UHFFFAOYSA-N	148.209	1.682	0	50	ADAA	in-vitro
Nc1ccncc1OC(F)(F)F	90557645	QVXXNMHZXMHXJZ-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	in-vitro
Clc1ccc2c(n1)CCOC2	95762484	VMIZASNDJVIUFE-UHFFFAOYSA-N	169.611	1.808	0	50	ADAA	
O[C@@H]1CC[C@@H]1C1CC1	95831331	MWMNUFYGXSZDQB-RNFRBKRXSA-N	112.172	1.167	0	50	ADAA	in-vitro
COP(=O)(OC)N1C[C@@H]1C	197124325	UILSPYZYUOXRPW-ZBHICJROSA-N	165.129	1.091	0	50	ADAA	
CC1(C)CN[C@H](CO)c2ccccc21	218778149	HXJBQIJQRPJSPA-LLVKDONJSA-N	191.274	1.601	0	50	ADAA	
O=Cc1cnn(-c2ccccc2)c1F	238854984	QABYXXNDVFRMFP-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	
C[C@@]1(CN)CCCC1(F)F	257925689	SAWDMGJKSLYWCP-LURJTMIESA-N	149.184	1.771	0	50	ADAA	
COc1ccc([C@H](C)O)c(OC)n1	306547786	GCUBJWFVFSZDJR-LURJTMIESA-N	183.207	1.152	0	50	ADAA	
C[C@H]1C[C@H](F)C(=O)[C@H](C)C1	536952436	CCGMKEVAJMELJF-QYNIQEEDSA-N	144.189	1.960	0	50	ADAA	
C[C@@H]1C[C@H](C2CCCCC2)NC[C@H]1N	757211868	KLEMZLQCOSMVMW-YUSALJHKSA-N	196.338	1.892	0	50	ADAA	
OC[C@]1(C(F)(F)F)CC=CCO1	1535645593	KJPKFERYVCFXTH-LURJTMIESA-N	182.141	1.256	0	50	ADAA	
O=C(O)c1ccc(-n2ccnc2)cc1	158888	LFIDZIWWYNTQOQ-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
Nc1nc(F)cc(C(F)(F)F)c1F	2513196	GJYDRBORZUFFEB-UHFFFAOYSA-N	198.094	1.961	0	50	ADAA	in-vitro
C[C@@H](O)c1ccccn1	2539887	PPHIIIRFJKDTLG-ZCFIWIBFSA-N	123.155	1.135	0	50	ADAA	in-vitro
CC(C)(C)C(C)(C)N	3627635	FGALPHNSQJNSNG-UHFFFAOYSA-N	115.220	1.770	0	50	ADAA	in-vitro
C=C[n+]1ccccc1	5283243	WDRZVZVXHZNSFG-UHFFFAOYSA-N	106.148	1.075	0	50	ADAA	
Sc1nnc(-c2ccccn2)o1	5771478	KXNWRPICZLNODY-UHFFFAOYSA-N	179.204	1.420	0	50	ADAA	in-vitro
CC(=O)N1CCC[C@@](C)(C(=O)O)CC1	16696780	BNFMXWZYSBHTAE-SNVBAGLBSA-N	199.250	1.110	0	50	ADAA	in-vitro
Cc1cc(O)cc(C2CCNCC2)n1	19685980	VUOPXSILHOQHRK-UHFFFAOYSA-N	192.262	1.563	0	50	ADAA	
c1cc2nc3c(cc2cn1)CNCC3	19735122	AIABLTNJAVAKTJ-UHFFFAOYSA-N	185.230	1.276	0	50	ADAA	in-vitro
O[C@@H]1COCc2ccccc21	20972017	IXFIRBDJVKBOFO-SECBINFHSA-N	150.177	1.250	0	50	ADAA	
CCC(=O)c1cnccn1	37464267	WMRRWUCODFYEPA-UHFFFAOYSA-N	136.154	1.069	0	50	ADAA	
c1cc([C@H]2CCCN2)no1	66323467	KZNBAFGPZDBPKD-ZCFIWIBFSA-N	138.170	1.099	0	50	ADAA	in-vitro
N[C@H]1CCCC1(F)F	66351526	JBXAZJIGJLDLEM-BYPYZUCNSA-N	121.130	1.133	0	50	ADAA	in-vitro
CCC[C@H](N)C(F)(F)F	67794475	YFKRQARROWXYNI-BYPYZUCNSA-N	141.136	1.676	0	50	ADAA	
O=Cc1cc(F)c(Cl)cc1O	95635198	IDTOALDXDPGKRJ-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	
Nc1ccc(F)cc1CC(=O)O	140189638	BKHHBDZQXPDZAM-UHFFFAOYSA-N	169.155	1.035	0	50	ADAA	
O[C@H]1Cc2ccc(Cl)cc2C1	168101904	GJASWIDTSFDSIH-VIFPVBQESA-N	168.623	1.800	0	50	ADAA	
C[Si](C)c1ccccc1	195797524	OIKHZBFJHONJJB-UHFFFAOYSA-N	135.262	1.648	0	50	ADAA	
COC(=O)[C@]1(C)CCC[C@@H](N)C1	214005954	PYMSRNPVZDVUOZ-VXNVDRBHSA-N	171.240	1.067	0	50	ADAA	
COC(=O)Cc1ccc(F)c(OC)c1	238391813	WBFRNOSQIXAXIN-UHFFFAOYSA-N	198.193	1.550	0	50	ADAA	
C[C@]1(F)CCCCNC1	238851167	FPYOSODGQJUIBF-ZETCQYMHSA-N	131.194	1.488	0	50	ADAA	
F[C@@H]1CC[C@@H](Nc2cnccn2)C1	306177770	OQWJXMHJRVYJOX-HTQZYQBOSA-N	181.214	1.779	0	50	ADAA	
COC(=O)[C@]1(CN)C[C@H]1C(C)(C)C	601014812	QNWNDJOXPMDCNK-XVKPBYJWSA-N	185.267	1.171	0	50	ADAA	
C=CC(=O)N[C@@H](CC)[C@@H]1CCCOC1	723767838	DTHXZQZHNAIFFC-ZJUUUORDSA-N	197.278	1.494	0	50	ADAA	
Nc1ccc(-c2cnco2)cc1	143275	SLJBMRSOKUTXDF-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
Nc1c(Cl)ncnc1N1CCCC1	802036	HGBSHFZMWYKLPY-UHFFFAOYSA-N	198.657	1.312	0	50	ADAA	in-vitro
Cc1ccc([C@@]23CNC[C@@H]2C3)cc1	1844916	OFYVIGTWSQPCLF-NWDGAFQWSA-N	173.259	1.856	0	50	ADAA	investigational
Cc1cc(C)cc(OCCN)c1	1871360	ZNNZYMKIVDOTPM-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NCCCCO	2386081	LIYMTLVBAVHPBU-UHFFFAOYSA-N	189.255	1.284	0	50	ADAA	in-vitro
NCCCOc1ccccc1F	4218897	XYQHFXOXCODNSC-UHFFFAOYSA-N	169.199	1.553	0	50	ADAA	in-vitro
Cc1cccc(OCCCN)c1	4218926	KYPNQHWSJGEREB-UHFFFAOYSA-N	165.236	1.723	0	50	ADAA	in-vitro
CNC(=O)c1ccc(OC(C)C)cc1	8051262	CHOZMKYJQGPDSM-UHFFFAOYSA-N	193.246	1.833	0	50	ADAA	
CC(C)(CO)NCC1CCCCC1	10473868	YIDMXGKXTHCQOH-UHFFFAOYSA-N	185.311	1.927	0	50	ADAA	
NC1CCN(Cc2cccs2)CC1	11729460	NQQVCDIEQDMPOD-UHFFFAOYSA-N	196.319	1.671	0	50	ADAA	in-vitro
CCOC(=O)C=C1CCOCC1	15021105	HMRYLZJIPRVVCW-UHFFFAOYSA-N	170.208	1.286	0	50	ADAA	in-vitro
Cc1ccc(Br)nn1	19872637	RACIHBXDZONTQJ-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
O=C(O)c1cn2ccc(Cl)cc2n1	20357955	BEFUOITXMHRTRQ-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
CC(C)C[C@H](O)[C@@H](C(=O)O)C(C)C	22204021	OQOYIYMXOSYXMN-IUCAKERBSA-N	188.267	1.750	0	50	ADAA	
N[C@H]1CCCN(Cc2ccccn2)C1	31993120	PNWFVUJFAQEPSE-JTQLQIEISA-N	191.278	1.005	0	50	ADAA	
CC(C)(C)OC(=O)NC/C=C/CN	39094553	BWNIUPOJWUXWMX-SNAWJCMRSA-N	186.255	1.026	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1C(=O)CC2	39264083	PHXDJUCKRPYDTG-UHFFFAOYSA-N	176.171	1.514	0	50	ADAA	in-vitro
CN[C@@H]1CCCC[C@H]1N1CCCC1	39629166	MFOLKXSQEXMDIR-GHMZBOCLSA-N	182.311	1.613	0	50	ADAA	
CCNCCNC1CCCCC1	39712248	YVWCJMITLSXEQB-UHFFFAOYSA-N	170.300	1.518	0	50	ADAA	in-vitro
CC(C)(C)[C@H]1CCC(=O)C[C@H]1O	43763187	PWJVLZVXBUMZRP-DTWKUNHWSA-N	170.252	1.763	0	50	ADAA	
Cc1cc(Br)cc(=O)[nH]1	59790109	RXVJMXCAYIZVKM-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	
C[C@H]1NCCS[C@@H]1C	68575858	OSKSVESWLSCULX-PHDIDXHHSA-N	131.244	1.100	0	50	ADAA	in-vitro
Nc1nc2ccc(C(=O)O)cc2o1	68592427	YDSHCJMXVFSPNJ-UHFFFAOYSA-N	178.147	1.108	0	50	ADAA	in-vitro
CC(=O)NCCOc1cccc(C)c1	70224236	XPACAZNAHUQRFS-UHFFFAOYSA-N	193.246	1.510	0	50	ADAA	
COc1cc(O)c(Cl)cn1	90411266	UGRXQMRKJKJLHX-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	
Cc1cnn(C)c1Br	95774220	UKCYRDDMLBDMPK-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
Oc1cc(F)cc([C@@H]2CCCNC2)c1	238718704	YJTUEZHPRJAFLL-MRVPVSSYSA-N	195.237	1.998	0	50	ADAA	
O[C@H]1C[C@H]2C[C@H]1[C@H]1CC[C@H]2C1	254702400	WWYVXRWXUZUZQN-CIQUZCHMSA-N	152.237	1.803	0	50	ADAA	
C[C@](N)(C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	306316337	RBSMHWGJMWIJEK-QHOPCYEYSA-N	183.251	1.225	0	50	ADAA	
Oc1cc2ncnc(Cl)c2[nH]1	498050805	DDZKDZKZCGDKFI-UHFFFAOYSA-N	169.571	1.317	0	50	ADAA	
CSc1nc(F)cc(Cl)n1	575451593	RFDAPKDJJBGQIP-UHFFFAOYSA-N	178.619	1.991	0	50	ADAA	
Nc1cc(C=O)ccc1OCCF	725347709	MUMFCKQVYHKAED-UHFFFAOYSA-N	183.182	1.430	0	50	ADAA	
O=C(O)[C@]1(C(F)(F)F)CCCNC1	1772715979	GDEAPMNTAZDQJE-LURJTMIESA-N	197.156	1.003	0	50	ADAA	
C=CC(=O)NCc1n[nH]cc1C1CC1	2325890327	MROWYNRAAQGUIQ-UHFFFAOYSA-N	191.234	1.089	0	50	ADAA	
Cc1cccc(OCC(=O)O)c1C	153562	AVDBMBYECMTQJQ-UHFFFAOYSA-N	180.203	1.767	0	50	ADAA	in-vitro
c1ccc(C2=NCCCCN2)cc1	188448	YPSSKZYWAMIXNE-UHFFFAOYSA-N	174.247	1.817	0	50	ADAA	
COC(=O)c1cc(N)c(Cl)s1	251229	RUAIJHHRCIHFEV-UHFFFAOYSA-N	191.639	1.770	0	50	ADAA	
CCC[C@@H]1OC(=O)[C@@H](C)O1	394240	MXCIUVDKEKOBPA-RITPCOANSA-N	144.170	1.075	0	50	ADAA	
CCC(O)CC	1648159	AQIXEPGDORPWBJ-UHFFFAOYSA-N	88.150	1.167	0	50	ADAA	in-vitro
O=C1CCCCCCN1	1708361	CJYXCQLOZNIMFP-UHFFFAOYSA-N	127.187	1.067	0	50	ADAA	in-vitro
Cn1ccc2c(N)cccc21	12647963	ODOJPFQQFJVNMD-UHFFFAOYSA-N	146.193	1.761	0	50	ADAA	in-vitro
c1cc(CCNC2CC2)ccn1	14001400	PUFKXLFZJPNBDJ-UHFFFAOYSA-N	162.236	1.376	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1CCN	19735205	DQQHMRVHTMHDGE-IUCAKERBSA-N	156.273	1.208	0	50	ADAA	in-vitro
Cc1nc2ccc(F)cn2c1C(=O)O	36244584	PKGZIIFPOGJMJQ-UHFFFAOYSA-N	194.165	1.480	0	50	ADAA	in-vitro
COc1ccnc(C(C)=O)c1	39069583	VYESAHFYMWMHMN-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
Cc1nccc(N)c1Br	71255421	ZMQJEWNCZJALJI-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	
NCCCN1CCC(F)(F)CC1	85652803	QFGAZHYAXWTEQI-UHFFFAOYSA-N	178.226	1.066	0	50	ADAA	
O=c1[nH]c2ccc(F)cc2o1	95192350	XFHJMCQRLBZIDO-UHFFFAOYSA-N	153.112	1.260	0	50	ADAA	in-vitro
O[C@@H]1C[C@]23CCCC[C@@]24C[C@H]1O[C@H]4C3	104282290	XLYVOHFFYUQWDE-GCHJQGSQSA-N	194.274	1.859	0	50	ADAA	
CC(C)(C)OC(=O)N1CC(CF)C1	211620007	HIRURDIZPUXBPT-UHFFFAOYSA-N	189.230	1.823	0	50	ADAA	
CCc1c[nH]c(SC[C@@H](C)O)n1	225696528	BXSGDAVSJXLNAN-ZCFIWIBFSA-N	186.280	1.445	0	50	ADAA	
O[C@@H]1COC2(CCCC2)C1	238716369	IJYLVXISVKDBSA-ZETCQYMHSA-N	142.198	1.080	0	50	ADAA	in-vitro
C=CC(=O)NCC1=CCCCC1	307044537	OHDGQTUCRUZUIK-UHFFFAOYSA-N	165.236	1.789	0	50	ADAA	
CC(C)C1=C[C@@H]2C(=O)NC=N[C@@H]2S1	307082354	AQFLFIVBEGQSOM-HZGVNTEJSA-N	196.275	1.374	0	50	ADAA	
CCOC1(CN)CCC(F)(F)CC1	688352466	UONPZNDUOXCIOW-UHFFFAOYSA-N	193.237	1.930	0	50	ADAA	
CC(C)[C@@H]1CCC(=O)C[C@@H]1N(C)C	725362760	WCJMNZVJVHJKQE-QWRGUYRKSA-N	183.295	1.942	0	50	ADAA	
CC[C@H](N)[C@@]1(O)CCC[C@H](C)C1	958527674	DCZFUFNLKUUQGB-LPEHRKFASA-N	171.284	1.665	0	50	ADAA	
COC(=O)C[C@H]1CC(=O)C12CCC2	1535648932	TXKRVKWQIXGLNP-SSDOTTSWSA-N	182.219	1.309	0	50	ADAA	
C=CC(=O)Nc1ccc([C@H](C)O)cc1	1875374896	IUPUWCIFZIVMTL-QMMMGPOBSA-N	191.230	1.864	0	50	ADAA	
C[C@@H](Oc1ccccc1)C(=O)O	265136	SXERGJJQSKIUIC-SSDOTTSWSA-N	166.176	1.539	0	50	ADAA	in-vitro
c1ccc(-c2ncc[nH]2)nc1	332772	SZXUTTGMFUSMCE-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
CCOC(=O)C1[C@H](C)CC(=O)C[C@H]1C	392652	LGPCOXKUPUDZCE-HTQZYQBOSA-N	198.262	1.801	0	50	ADAA	
Cc1ccccc1C=O	896726	BTFQKIATRPGRBS-UHFFFAOYSA-N	120.151	1.808	0	50	ADAA	endogenous,in-man
CCC[C@@H]1NCCn2cccc21	2495726	AHCSSPLIMUPHPF-VIFPVBQESA-N	164.252	1.933	0	50	ADAA	in-vitro
O=C(O)c1cnn(-c2ccccc2)c1	4218283	ZROILLPDIUNLSE-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vivo
CNc1nc(N2CCCC2)ncc1F	4753788	VVRJUHWRWDOBMR-UHFFFAOYSA-N	196.229	1.258	0	50	ADAA	
CCO/C(C)=C/C(=O)O	4825932	RUEVMNPCGMUKPP-SNAWJCMRSA-N	130.143	1.011	0	50	ADAA	
CCc1ccccc1NC(=O)C(C)=O	5667783	UTCIYHULDFFGQR-UHFFFAOYSA-N	191.230	1.777	0	50	ADAA	
C[C@H](Cc1ccc2c(c1)OCO2)NO	6036832	FNDCTJYFKOQGTL-SSDOTTSWSA-N	195.218	1.325	0	50	ADAA	in-vitro
Fc1ncnc2ccccc12	6117745	WDTKVHIQJVALDS-UHFFFAOYSA-N	148.140	1.769	0	50	ADAA	in-vitro
CC(C)n1c(=O)[nH]c2ccccc21	6498414	IKWYGATUQXCBFU-UHFFFAOYSA-N	176.219	1.911	0	50	ADAA	
NC[C@H]1CCN(c2ccc(F)cc2)C1	11891582	GFKMUGMDHUMQAM-SECBINFHSA-N	194.253	1.611	0	50	ADAA	in-vitro
O=C(O)/C=C\c1ccsc1	12370142	VYRYYUKILKRGDN-UPHRSURJSA-N	154.190	1.846	0	50	ADAA	in-vitro
COCCNCc1ccccc1C	16362705	NQMOIXUDYIQORO-UHFFFAOYSA-N	179.263	1.731	0	50	ADAA	in-vitro
Nc1nc(-c2ccc(Cl)cn2)n[nH]1	16698749	DACLQJIAJKLAIQ-UHFFFAOYSA-N	195.613	1.102	0	50	ADAA	in-vitro
CCNC(=O)c1ccnc(Cl)c1	19091944	BVBWRYILTVQFEJ-UHFFFAOYSA-N	184.626	1.485	0	50	ADAA	in-vitro
N[C@@H]1c2ccccc2CC[C@@H]1C(=O)O	32099060	MHCKTCPQIUFRLF-VHSXEESVSA-N	191.230	1.333	0	50	ADAA	
Cc1cc(=O)c2ccc(F)cc2[nH]1	32099628	DGZLIRLGDGAYDG-UHFFFAOYSA-N	177.178	1.976	0	50	ADAA	in-vitro
COC(=O)c1c(C2CC2)csc1N	33835745	DZTOLHKNXMQGPM-UHFFFAOYSA-N	197.259	1.994	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2cc(O)ccc12	34236248	OYZMJHNFWMBBQC-UHFFFAOYSA-N	191.186	1.660	0	50	ADAA	in-vitro
COc1ccnc(F)c1	39051117	ILAHVONGWYINEB-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	
CCCC[C@](CC)(CN)OC	39135543	OFXIBNDAYFJGJV-SECBINFHSA-N	159.273	1.931	0	50	ADAA	
CC(C)(C)OC(=O)C1CC(N)C1	40449749	KNRNVMUJMBOCRF-UHFFFAOYSA-N	171.240	1.065	0	50	ADAA	
NC1(c2ccc(F)cc2F)CC1	42684214	OJIDASXFYIADGO-UHFFFAOYSA-N	169.174	1.913	0	50	ADAA	
O=C1Nc2ccc(F)cc2C12CC2	85342981	KTOQUUHQTKCDEM-UHFFFAOYSA-N	177.178	1.809	0	50	ADAA	
Cc1ncn(C)c1Br	91305597	HSWDPTMDFFUMQR-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
C=CC(=O)O[C@H]1CCCCO1	98050689	FGWRVVZMNXRWDQ-QMMMGPOBSA-N	156.181	1.242	0	50	ADAA	
Clc1cnc2c(c1)CCN2	98181241	BJOJWDWNAMHDKG-UHFFFAOYSA-N	154.600	1.703	0	50	ADAA	
O=C1N[C@@]23CC=CC[C@]12CCC3	100758887	OFEBPXIGIMLSQQ-VHSXEESVSA-N	163.220	1.375	0	50	ADAA	
CS(C)(C)O	101013302	VMIQGOWIVBBNEA-UHFFFAOYSA-N	94.179	1.153	0	50	ADAA	
c1n[nH]c2c1[C@H]1CCC[C@@H](C2)N1	118249879	BTJGQDDAXRQORK-POYBYMJQSA-N	163.224	1.149	0	50	ADAA	
CNC(=O)N1Cc2ccccc2C1	122773916	MJVZHYANAWGLMC-UHFFFAOYSA-N	176.219	1.342	0	50	ADAA	
N[C@H]1CCC[C@@H]1Nc1ccccc1	148119173	PXQWKOFRBURNCJ-QWRGUYRKSA-N	176.263	1.978	0	50	ADAA	
CNCC1(F)CCCC1	221135154	QXFKFAPQTWGEAA-UHFFFAOYSA-N	131.194	1.488	0	50	ADAA	
NCC[C@H]1CSc2ccccc2O1	306669757	XDFWENMLDSZLDN-QMMMGPOBSA-N	195.287	1.889	0	50	ADAA	
C1CC2(C1)CC1(CNC1)C2	307278025	STTOMNRVUDESID-UHFFFAOYSA-N	137.226	1.540	0	50	ADAA	
C=CC(=O)N1CC(COC)(C2CC2)C1	863970844	WFEWYXQFZTVBQP-UHFFFAOYSA-N	195.262	1.057	0	50	ADAA	
CC1(C)C[C@H]2[C@@H](CN1)C2(F)F	1857782948	FNCQYSOOYHUQAA-NTSWFWBYSA-N	161.195	1.640	0	50	ADAA	
CN1CCC[C@@H]1c1cccnc1N	40177	IFQQQYVVFJFUMU-SECBINFHSA-N	177.251	1.431	0	50	ADAA	biogenic,in-vitro
Nc1cccc(Cl)c1C(=O)O	84935	SZCPTRGBOVXVCA-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
CCOc1ccc(C=O)cc1	157145	JRHHJNMASOIRDS-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	endogenous,in-man
C[C@@H](N)c1ccc(F)cc1	388327	QGCLEUGNYRXBMZ-ZCFIWIBFSA-N	139.173	1.845	0	50	ADAA	in-vitro
ONCc1ccccc1	389753	LVCDXCQFSONNDO-UHFFFAOYSA-N	123.155	1.165	0	50	ADAA	in-vitro
C[C@H](O)c1ccncc1	391917	HVOAMIOKNARIMR-LURJTMIESA-N	123.155	1.135	0	50	ADAA	in-vitro
NCCc1ccc(Cl)cc1	404332	SRXFXCKTIGELTI-UHFFFAOYSA-N	155.628	1.841	0	50	ADAA	in-vitro
CC[C@@H](O)c1ccc(O)c(OC)c1	518379	HDHXMZVCZFGENR-MRVPVSSYSA-N	182.219	1.844	0	50	ADAA	biogenic
COc1nccs1	2381581	MJJRDTKNLLMJDJ-UHFFFAOYSA-N	115.157	1.152	0	50	ADAA	in-vitro
COc1cccc(SCCO)c1	2511109	UCFAUSJHEHOGDI-UHFFFAOYSA-N	184.260	1.780	0	50	ADAA	
O=Cc1cccc(Cl)c1O	2540759	DOHOPUBZLWVZMZ-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
CNCCOc1ccccc1C	4219075	LAQPZEOLYXHYNH-UHFFFAOYSA-N	165.236	1.593	0	50	ADAA	in-vitro
COC(=O)C[C@@H](N)c1ccccc1F	4298874	SUVMVUFJILWDSU-SECBINFHSA-N	197.209	1.389	0	50	ADAA	biogenic,in-vitro
O=C(O)c1cc(O)c2ccccc2n1	8584773	HCZHHEIFKROPDY-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	endogenous,investigational
CCOC(=O)CN1CCCC[C@@H]1C	14193884	FLODPSSPYSXGSF-VIFPVBQESA-N	185.267	1.424	0	50	ADAA	
COC(=O)c1ccc2[nH]ccc2n1	14401135	MBGFQGFFXXEMIA-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
NCc1c[nH]nc1-c1ccc(F)cc1	14988356	MPUSYMXANVWCCK-UHFFFAOYSA-N	191.209	1.675	0	50	ADAA	in-vitro
Oc1ccn2ccnc2c1	18559358	VIDSNQQGYGJWOU-UHFFFAOYSA-N	134.138	1.040	0	50	ADAA	in-vitro
Cc1nccc(C2CCNCC2)n1	19685954	NENMZMXAVYQZQN-UHFFFAOYSA-N	177.251	1.252	0	50	ADAA	
CC1(C)C(=O)CCCC1=O	32218357	AOPBDTHQAIWWMI-UHFFFAOYSA-N	140.182	1.335	0	50	ADAA	in-vitro
Cc1[nH]c(C)c(C(=O)O)c1C	34300212	DYIFXZWICBFBHF-UHFFFAOYSA-N	153.181	1.638	0	50	ADAA	
COc1cc(C(=O)O)ncc1C	35570300	OHHQLTUHTXAIMV-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
CC(C)OC(=O)c1ccc(O)c(N)c1	36225092	AEYYVUVUYQBNSX-UHFFFAOYSA-N	195.218	1.540	0	50	ADAA	
C[C@H](O)[C@@H](C)NC(=O)OC(C)(C)C	39091075	CHYWVAGOJXWXIK-RQJHMYQMSA-N	189.255	1.280	0	50	ADAA	in-vitro
NCCc1ccc(Cl)c(F)c1	43388655	WZYBQWUBDRIKDC-UHFFFAOYSA-N	173.618	1.980	0	50	ADAA	
COC(=O)N1[C@@H]2CC=CC[C@@]21C	43761532	SCNNNAHEVDMQRV-IKZKJGMZSA-N	167.208	1.546	0	50	ADAA	
COC(=O)c1cccc2c1CNC2	44136847	FSKIFEBBHBMCPU-UHFFFAOYSA-N	177.203	1.076	0	50	ADAA	in-vitro
CC1(C)CNC(=O)c2c(N)cccc21	116668026	UGGSGEWKKMFKQA-UHFFFAOYSA-N	190.246	1.290	0	50	ADAA	
CN(C)C(=O)Oc1ccc(C=O)cc1	116808992	WCOLJMAMMRLYIC-UHFFFAOYSA-N	193.202	1.560	0	50	ADAA	
CO[C@@H]1CCNCC1(C)C	146370163	AIPZCOSIRHBIBO-SSDOTTSWSA-N	143.230	1.021	0	50	ADAA	in-vitro
Cc1c([N+](=O)[O-])ccc(F)c1C=O	146390747	LICJJUIDCXFZMW-UHFFFAOYSA-N	183.138	1.855	0	50	ADAA	
CN(C(=O)C(F)(F)F)[Si](C)(C)C	169743123	MSPCIZMDDUQPGJ-UHFFFAOYSA-N	199.248	1.842	0	50	ADAA	in-vitro
C[C@H]1C(=O)c2ccccc21	196435828	NASKFLAPVWUAGV-ZCFIWIBFSA-N	132.162	1.986	0	50	ADAA	
Cn1c(-c2ccccc2)noc1=O	196445754	MPPNALYZBMJQOH-UHFFFAOYSA-N	176.175	1.040	0	50	ADAA	
COc1cccc2c(CO)ccnc12	217015077	XHFBPERDNXQNLD-UHFFFAOYSA-N	189.214	1.736	0	50	ADAA	
COC(=O)[C@]1(C)O[C@@]12CCC[C@@H](C)C2	227198719	FKURUQVWGXBLCB-DVVUODLYSA-N	198.262	1.897	0	50	ADAA	
CC(C)(C)NCc1cccc(=O)[nH]1	232502405	SQSWKCQPTHBTKE-UHFFFAOYSA-N	180.251	1.263	0	50	ADAA	
O=C1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@H]35)[C@H]14	238856832	XGWUKTZSTPLHEO-KCGRIOGASA-N	160.216	1.333	0	50	ADAA	in-vitro
C=CC(=O)NC[C@H]1CC[C@H]2C[C@H]1CO2	952993303	VLRQSNVNOZNUHQ-UTLUCORTSA-N	195.262	1.104	0	50	ADAA	
O=C(O)[C@@H]1[C@@H]2CCCC(F)(F)[C@H]21	1775955481	XNZQFYKURCDGNN-KVQBGUIXSA-N	176.162	1.752	0	50	ADAA	
CCc1nc2nsnc2nc1C	1875330363	OVZSALZPXGGFIM-UHFFFAOYSA-N	180.236	1.352	0	50	ADAA	
C[n+]1csc2ccccc21	124371	UKJRKKQWBUZLPP-UHFFFAOYSA-N	150.226	1.726	0	50	ADAA	in-vitro
NC(=O)C12CC3CC(CC(C3)C1)C2	138981	CKBZJTAMRPPVSR-UHFFFAOYSA-N	179.263	1.688	0	50	ADAA	in-vitro
Oc1ccc2cc[nH]c2c1	153921	XAWPKHNOFIWWNZ-UHFFFAOYSA-N	133.150	1.874	0	50	ADAA	in-vitro
N[C@@H](CO)Cc1c[nH]c2ccccc12	403177	UDQCRUSSQAXPJY-SECBINFHSA-N	190.246	1.030	0	50	ADAA	in-vitro
CCn1c(NN)nc2ccccc21	1447048	LKBDNSRSCXOSLZ-UHFFFAOYSA-N	176.223	1.342	0	50	ADAA	
CCCCCCC(C(=O)O)C(=O)O	1605071	UPFSMSDGKQSRLD-UHFFFAOYSA-N	188.223	1.742	0	50	ADAA	in-vitro
C[C@@H](CO)c1ccccc1	1680785	RNDNSYIPLPAXAZ-QMMMGPOBSA-N	136.194	1.782	0	50	ADAA	endogenous,in-man
O=c1[nH]c2cc(F)ccc2o1	1728885	KXMRAGBOYTUYGL-UHFFFAOYSA-N	153.112	1.260	0	50	ADAA	in-vitro
Fc1cncc(F)c1	2529895	WRXAZPPGFLETFR-UHFFFAOYSA-N	115.082	1.360	0	50	ADAA	in-vitro
CCCN1CCCC(=O)C1	2579273	SZWFGCRTUHNBQX-UHFFFAOYSA-N	141.214	1.061	0	50	ADAA	in-vitro
OCC(Cl)(Cl)Cl	3860797	KPWDGTGXUYRARH-UHFFFAOYSA-N	149.404	1.349	0	50	ADAA	endogenous,in-man
CC(C)O[C@@H]1CCCCO1	4974332	ZGXPHCSAAJGIJC-MRVPVSSYSA-N	144.214	1.938	0	50	ADAA	
C[C@H](N)Cc1ccccc1F	6021069	GDSXNLDTQFFIEU-ZETCQYMHSA-N	153.200	1.715	0	50	ADAA	in-vitro
CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	6046655	SFSVMUDRBWVVJU-HTQZYQBOSA-N	199.250	1.014	0	50	ADAA	
Cc1nc2c(s1)C(=O)CCC2	6666541	QFTUPSZZEJQOJX-UHFFFAOYSA-N	167.233	1.971	0	50	ADAA	in-vitro
N[C@@H]1COc2ccc(F)cc21	8699621	YSCBVVODVORHGP-SSDOTTSWSA-N	153.156	1.218	0	50	ADAA	in-vitro
OCc1cnc(-c2ccccc2)[nH]1	12336505	GGRBEFVMJHQWFG-UHFFFAOYSA-N	174.203	1.569	0	50	ADAA	
OCc1cnc(-c2cccs2)nc1	12370790	VPBKFPNQGGDRPA-UHFFFAOYSA-N	192.243	1.697	0	50	ADAA	in-vitro
NCc1cnn(Cc2ccccc2)c1	14808403	MSUNGGQPLNEWHJ-UHFFFAOYSA-N	187.246	1.390	0	50	ADAA	
CSc1nc2c(c(=O)[nH]1)CCCC2	18182127	UCIOWMDHSRPCFY-UHFFFAOYSA-N	196.275	1.371	0	50	ADAA	in-vitro
CCN1CCN([C@@H]2CC[C@@H](C)C2)CC1	19608835	MOUMRBAJRLGWTH-VXGBXAGGSA-N	196.338	1.813	0	50	ADAA	
COc1cc(C)cc(C=O)c1	21982977	AGEOJPQWDHZBRF-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
Nc1ccc(-c2cn[nH]c2)cc1	33428255	NIIAGRDJQKKSKU-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
COc1ccc(C=O)c(O)c1Cl	39615186	REYOHTMEPVOOHY-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
c1ccc(CNCCNC2CC2)cc1	40409802	QEQADKMMORGKNM-UHFFFAOYSA-N	190.290	1.528	0	50	ADAA	
Cc1ccnc2[nH]cc(C=O)c12	44712649	QJEXQKGGKYDWCI-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
Cn1ncc2c(C(=O)O)cccc21	64033494	TYQSPGDKGHTOLA-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
C[C@@H]1CN(C)C(=O)N1c1ccccc1	71773794	PRERLLOWUCEYMJ-SECBINFHSA-N	190.246	1.947	0	50	ADAA	
O=C(O)C[C@H]1C[C@@H]2C=C[C@H]1C2	95100129	HRVGJQMCNYJEHM-GJMOJQLCSA-N	152.193	1.673	0	50	ADAA	
Oc1cc(F)nc(Cl)c1	95496007	YBYPATHLBPHBSK-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	
OC[C@@H]1CCC(F)(F)C1	95708231	QLMRIAAVEVHRJH-RXMQYKEDSA-N	136.141	1.414	0	50	ADAA	in-vitro
Cc1cc2oc(N)nc2cc1F	97757449	SIGDKOBAFDCFDX-UHFFFAOYSA-N	166.155	1.858	0	50	ADAA	
O=C(O)C(F)(F)c1ccc(F)cn1	113229865	DMQJUEFFOJSFHB-UHFFFAOYSA-N	191.108	1.397	0	50	ADAA	
OC1CC(C(F)(F)F)C1	253496216	XGAGIAQWWXHRJN-UHFFFAOYSA-N	140.104	1.320	0	50	ADAA	in-vitro
OC1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	299872837	QHCHFLARYHGKBR-JBLDHEPKSA-N	195.306	1.632	0	50	ADAA	
CC(C)N[C@@H]1CCC=CCC[C@H]1O	379257707	PFOMPNVHPJKOCU-GHMZBOCLSA-N	183.295	1.844	0	50	ADAA	
CCOC(=O)C[C@@](C)(N)[C@@H](C)CC	379354215	HUHHZVRRHSNFCX-WCBMZHEXSA-N	187.283	1.703	0	50	ADAA	
O=C(c1ncc(CO)s1)C1CC1	757124830	PEYQJINEOZYTEQ-UHFFFAOYSA-N	183.232	1.228	0	50	ADAA	
O=S1(=O)[C@H]2C=C[C@H]1CCCC2	1557270	SJPUYWOQRBAJKD-HTQZYQBOSA-N	172.249	1.282	0	50	ADAA	
CCOC(=O)C(C)(C)C(C)=O	1651915	NVAHZHOCRQCUBY-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C(Cl)=NO[C@@H]1C	4557374	OJAVUYLEOCSCSU-UHNVWZDZSA-N	191.614	1.137	0	50	ADAA	
Nc1nc(Cl)c2cc[nH]c2n1	16697557	VIVLSUIQHWGALQ-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	in-vitro
Nc1ccc(C2CC2)nc1	18855096	UHKKTHBJHSUSEZ-UHFFFAOYSA-N	134.182	1.541	0	50	ADAA	
COc1ccc(F)cc1NC(C)=O	38536996	QJOWMXRIHSCAAC-UHFFFAOYSA-N	183.182	1.793	0	50	ADAA	in-vitro
O=C1NC2CCCC1CCC2	45069698	GZOCMWSXQQHQDA-UHFFFAOYSA-N	153.225	1.455	0	50	ADAA	
Fc1ccc(N2CCOCC2)nc1	67802385	HLBKOFJFVMVGBL-UHFFFAOYSA-N	182.198	1.057	0	50	ADAA	in-vitro
CC12CCC(CC1)N2	117963144	AUZBWYMMZWGCIS-UHFFFAOYSA-N	111.188	1.291	0	50	ADAA	
C1=CCC2(C1)CCNC2	142991669	HTCYVSIEKUZSOW-UHFFFAOYSA-N	123.199	1.316	0	50	ADAA	
O=C1CCC[C@@H](c2ccc(O)cc2)N1	147916849	YMHAOBRZZKOGAY-JTQLQIEISA-N	191.230	1.733	0	50	ADAA	
C[C@H](O)CCC1CCNCC1	212033638	OWBDZRUYNNGICS-QMMMGPOBSA-N	157.257	1.147	0	50	ADAA	
CCn1nc(Br)nc1C	238305277	ZPZHZSALQRZLJF-UHFFFAOYSA-N	190.044	1.369	0	50	ADAA	
Nc1cc(O)cc(C(F)(F)F)n1	238700867	LQHIKBZGTRZQOY-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
CCN1C[C@@H](C(F)(F)F)O[C@H](C)C1	306713244	VBEWIAJUWHAWDF-RQJHMYQMSA-N	197.200	1.658	0	50	ADAA	
Cc1cccc([C@H]2NC(=O)[C@H]2C)c1	307731521	NDTXGGASGFQNBE-WPRPVWTQSA-N	175.231	1.802	0	50	ADAA	
OC[C@H]1CC2(CCCC2)CO1	536959089	XDXPWCOLRNYNOS-MRVPVSSYSA-N	156.225	1.328	0	50	ADAA	
N[C@@H](C1CC1)C1(O)CCCCC1	958527755	GPRQSLUBFHBYCQ-VIFPVBQESA-N	169.268	1.419	0	50	ADAA	
O=C(c1cccnc1)c1cccnc1	346100	AQLPDLOXKZRZEV-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	in-vitro
O=C(O)c1cc(F)cc(C(=O)O)c1	393354	AUIOTTUHAZONIC-UHFFFAOYSA-N	184.122	1.222	0	50	ADAA	in-vitro
Brc1cncnc1	967317	GYCPLYCTMDTEPU-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)ccc1C(=O)O	1571182	UFMBOFGKHIXOTA-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	
O=C(OCC1CC1)C(F)(F)F	1638461	RLIMBTWAKZSVBW-UHFFFAOYSA-N	168.114	1.502	0	50	ADAA	
O=C(O)/C=C/c1cccc(F)c1	1699453	RTSIUKMGSDOSTI-SNAWJCMRSA-N	166.151	1.924	0	50	ADAA	in-vitro
Cc1cc(F)cc(CC(=O)O)c1	2243222	GDUUQFGFHKTVEB-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
COCCNC1Cc2ccccc2C1	2894114	WJJJQIAAALUHCD-UHFFFAOYSA-N	191.274	1.390	0	50	ADAA	
O=Cc1cc(F)c(F)cc1F	4290143	CYIFJRXFYSUBFW-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	
Cc1ccc(C)c(N)n1	15442195	HWMKUXXLKIOVQZ-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
O=C(O)c1ccc2oc(=O)ccc2c1	19737046	GEFDYGOYVXEKBE-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	in-vitro
Cc1nsc(Cl)n1	19770067	ILTLLMVRPBXCSX-UHFFFAOYSA-N	134.591	1.500	0	50	ADAA	in-vitro
CC(C)CN(CCCN)CC(C)C	32919744	SYBRKHKSXSENCQ-UHFFFAOYSA-N	186.343	1.949	0	50	ADAA	
Cc1nc(CO)sc1C	33414623	NNZZUYMCPDVPQA-UHFFFAOYSA-N	143.211	1.252	0	50	ADAA	in-vitro
Nc1cc(CO)ccc1Cl	34111637	XKGOGOLMEYUITI-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
O=C(O)c1cc2ccncc2[nH]1	45328771	PWWYFIZEQHFRJH-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CCOC(=O)c1ncccc1F	47202864	RSPHTIQPMLLATO-UHFFFAOYSA-N	169.155	1.397	0	50	ADAA	in-vitro
CC[C@@H](NC)C(=O)c1ccccc1	71497307	DDPMGIMJSRUULN-SNVBAGLBSA-N	177.247	1.867	0	50	ADAA	in-vitro
Cc1cc(Cl)ncc1O	72206894	MEQPPYQIIPZDIH-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
CC[C@H](C)[C@H]1CN2CCC[C@@H]2CN1	72233259	JMQDRGNCGUJLPY-HBNTYKKESA-N	182.311	1.469	0	50	ADAA	
O=C(CF)c1ccccc1F	79788641	KIOMSGFSUOJAHM-UHFFFAOYSA-N	156.131	1.978	0	50	ADAA	
CNc1nc2cc(C(=O)O)ccc2[nH]1	82740295	STZFNUKQFCVIQM-UHFFFAOYSA-N	191.190	1.303	0	50	ADAA	
O=C(O)c1ccc(C2CC2)nc1	84308434	AZQLYGCISPLJER-UHFFFAOYSA-N	163.176	1.657	0	50	ADAA	in-vitro
COc1cc(C=O)cc2nc(N)oc12	97757415	PASLOZPGEXTBOE-UHFFFAOYSA-N	192.174	1.231	0	50	ADAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1C2	100004962	JESWDXIHOJGWBP-ACZMJKKPSA-N	140.182	1.507	0	50	ADAA	in-vitro
CO[C@H]1CC[C@H](C(=O)O)CC1	118912170	WKILSRYNRQGRMA-KNVOCYPGSA-N	158.197	1.276	0	50	ADAA	
O=c1[nH]cnc2cc(F)c(Cl)cc12	133656598	ZTNDXMBXYIXSDC-UHFFFAOYSA-N	198.584	1.716	0	50	ADAA	in-vitro
C[C@@H]1CC2(CCNCC2)CO1	215644475	CZWSYPBFOXGGAI-MRVPVSSYSA-N	155.241	1.165	0	50	ADAA	in-vitro
NCc1ncc(C(F)(F)F)cc1F	228906740	ZBSVPYCSWCQJHF-UHFFFAOYSA-N	194.131	1.698	0	50	ADAA	
Oc1ccc(Cl)cc1-n1ccnn1	238717824	FUAIDQWVHMOMLW-UHFFFAOYSA-N	195.609	1.626	0	50	ADAA	
Cn1cc([C@@H]2CNCC2(C)C)cn1	238851130	FGJPDJXTQDAZIQ-VIFPVBQESA-N	179.267	1.133	0	50	ADAA	
CN(C)CCCN[C@H]1C[C@H]2CC[C@H]1C2	250368908	ZWWKRYFPNONEAW-SRVKXCTJSA-N	196.338	1.716	0	50	ADAA	
C[C@]1(F)CCCN(Cc2ncc[nH]2)C1	335358818	FLTGOHQHMMLKHI-JTQLQIEISA-N	197.257	1.734	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@@H](C(C)C)C1	952884485	HIWCUQDZYJIZEP-VHSXEESVSA-N	197.278	1.492	0	50	ADAA	
C1CCC2(CC1)[N@@]1CCC[N@@]12	1857524848	BGXBPAICBVSUSE-GHMZBOCLSA-N	152.241	1.583	0	50	ADAA	
Cc1nc2ccccc2n1CC(=O)O	120274	SMGBDFGKVGSCGB-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	in-vitro
C/C=C(\C)CN1CCC(C(N)=O)CC1	219839	RFTWEKDPSRPORQ-YCRREMRBSA-N	196.294	1.150	0	50	ADAA	
NC(=S)Cc1c[nH]c2ccccc12	752026	WMUAHAJSNVMGRH-UHFFFAOYSA-N	190.271	1.997	0	50	ADAA	
CC(C)(O)c1ccccc1N	1707937	UZXREFASOUJZAS-UHFFFAOYSA-N	151.209	1.496	0	50	ADAA	in-vitro
Cc1ccc(CN)cc1F	2382210	XCAJNBJDLZPHNB-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	in-vitro
O=C(O)Cc1cc(F)c(F)cc1F	2572149	YSQLGGQUQDTBSL-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	in-vitro
O[C@@H]1C=C2CCC[C@@H](O)[C@@H]2CC1	4825712	XTIUZDWXDAVWFO-IVZWLZJFSA-N	168.236	1.229	0	50	ADAA	
O=C(O)c1n[nH]c2c1CCCCCC2	8740857	QWSJZJQYRJNMSC-UHFFFAOYSA-N	194.234	1.767	0	50	ADAA	
Oc1ccc2c(c1)CCN2	13462664	MPCXQPXCYDDJSR-UHFFFAOYSA-N	135.166	1.360	0	50	ADAA	in-vivo
O=Cc1c[nH]c2cnccc12	14982168	IAMJYHYPXUQXGI-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@@H]1c1ccccn1	32006140	ZFZMEVZZAIRAHE-BQBZGAKWSA-N	163.176	1.270	0	50	ADAA	in-vitro
Nc1nc2cc(Cl)ccc2c(=O)[nH]1	32233174	AYQNXSWNEYAFSB-UHFFFAOYSA-N	195.609	1.159	0	50	ADAA	
COC(=O)c1[nH]ccc1Cl	33835502	YFKTWBUEAJFGRQ-UHFFFAOYSA-N	159.572	1.455	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(N)cc1Cl	38234668	FDCMZVNLUFYRAI-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
CN1C(=O)CCCc2ccccc21	39284994	ZWFBAQAIVGHQLF-UHFFFAOYSA-N	175.231	1.986	0	50	ADAA	in-vitro
Clc1ccc(CNC2CC2)nn1	66322957	KSOUYMJPPURPOA-UHFFFAOYSA-N	183.642	1.382	0	50	ADAA	in-vitro
Cc1c[nH]c2ncc(N)cc12	82408873	WCOHKCWLPGIUOW-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Cc1ccc2c(C(=O)O)c[nH]c2n1	95896282	QDLZITJKHXRFDU-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1C1CC1	113932185	PSFHNXQFRCLLFX-HTQZYQBOSA-N	154.209	1.596	0	50	ADAA	
CC(=O)[C@@H]1CCCCC12OCCO2	136959884	JSDPRMAAGLFEDZ-VIFPVBQESA-N	184.235	1.509	0	50	ADAA	
CCN(CC)C1(C)CCNCC1	160586850	GBNJJEHJBBOBND-UHFFFAOYSA-N	170.300	1.470	0	50	ADAA	
COC(=O)c1cc(-c2ccco2)no1	202041258	GGQNXHGUQREERU-UHFFFAOYSA-N	193.158	1.721	0	50	ADAA	
COC(=O)CSc1ncccc1C	215962718	HFRWXGQENBRIGG-UHFFFAOYSA-N	197.259	1.655	0	50	ADAA	
C[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)C1CC1	225197822	QYDSULBYJDWSJL-NQMVMOMDSA-N	181.279	1.899	0	50	ADAA	
C1=C[C@H]2C3C4[C@H]5N=N[C@@H]4[C@H]2[C@H]5[C@@H]13	253588689	OKXGWORJJNPAAS-RGTFOUDMSA-N	158.204	1.497	0	50	ADAA	
C[C@H]1CC[C@@H](C)[C@@H]1NCc1cc[nH]n1	306570570	ZALWBZDUUKEACB-JZYVYDRUSA-N	193.294	1.934	0	50	ADAA	
O=C(O)[C@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	1857783197	XTGSMMSRCUWUEA-XRBOHMRVSA-N	166.220	1.753	0	50	ADAA	
CP(C)(=O)c1ccnc(F)c1	1857785263	AXMVSDSGJSUYDM-UHFFFAOYSA-N	173.127	1.469	0	50	ADAA	
Cc1cc(C)c(N)c(C(=O)O)c1	154792	GIMYRAQQQBFFFJ-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	in-vitro
O=C1CCc2cccc3c2N1CC3	173360	XRJLAOUDSILTFT-UHFFFAOYSA-N	173.215	1.522	0	50	ADAA	endogenous,in-man
Cc1cccc(N2CCNC2=O)c1	410045	PGTOGOCRLGQJNM-UHFFFAOYSA-N	176.219	1.525	0	50	ADAA	
C[C@@H](C(=O)O)c1ccc(O)cc1	901642	ZHMMPVANGNPCBW-ZCFIWIBFSA-N	166.176	1.580	0	50	ADAA	endogenous,in-man
C=COCCC	1845732	OVGRCEFMXPHEBL-UHFFFAOYSA-N	86.134	1.557	0	50	ADAA	
O=C(O)C1C=CCC=C1	5188054	SITZRXZBFQSDJO-UHFFFAOYSA-N	124.139	1.203	0	50	ADAA	
Cc1cc(C)cc(O[C@@H](C)C(N)=O)c1	8498860	WAZPKQNXALZFDZ-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	
COc1cncc(Cl)n1	8614795	XWSSFRJLOZQOCX-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)cc(C)[nH]c1=O	8648828	GZBUMXFWJBMWEE-UHFFFAOYSA-N	195.218	1.168	0	50	ADAA	in-vitro
Brc1c[nH]c2ncncc12	13379822	CMXNUWNEWCACQH-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
c1cncc(-c2cnc[nH]2)c1	13607121	YFOKBFRTGLSZLU-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
CN(Cc1ccc(F)cc1)C(=N)N	15635616	YZBMPKNPHBFJER-UHFFFAOYSA-N	181.214	1.151	0	50	ADAA	in-vitro
Nc1ccnc2ccncc12	19801117	XQOHGKZCTXPHMB-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
CC[C@H](C)SCC(=O)OC	20368812	NTKUOPJPFSYINJ-LURJTMIESA-N	162.254	1.691	0	50	ADAA	
N[C@H]1CCc2ncccc21	25920499	BUJYYGHIOAAFOO-ZETCQYMHSA-N	134.182	1.028	0	50	ADAA	in-vitro
Cc1n[nH]c2ccncc12	26043041	KHYQZSZRKAFYEK-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
CC1(C)NCCn2cccc21	32500422	RBRFIMQHAPJDAY-UHFFFAOYSA-N	150.225	1.326	0	50	ADAA	in-vitro
O=C(NCC(F)(F)F)C(F)(F)F	33505624	OVRXBUODRQZROG-UHFFFAOYSA-N	195.062	1.227	0	50	ADAA	
COc1cccc([S@@](=O)O)c1	34257281	HOYVIXAASVMDMN-UHFFFAOYSA-N	172.205	1.276	0	50	ADAA	
C[C@](F)(Br)C(=O)O	36455918	ZTEGOWVITUUIFA-GSVOUGTGSA-N	170.965	1.152	0	50	ADAA	in-vitro
CC[C@@H](N)c1cccc(C)n1	42383803	CDTQUDZMUDLYQM-MRVPVSSYSA-N	150.225	1.800	0	50	ADAA	in-vitro
CNc1cccc(O)c1	62796911	KLLOEOPUXBJSOW-UHFFFAOYSA-N	123.155	1.434	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)ccc1C=O	95217921	BYZMBPUNGJVBBA-UHFFFAOYSA-N	164.160	1.506	0	50	ADAA	
O=C(CC(=O)C(F)(F)F)C1CC1	100151078	LTTCLMXHNACGKU-UHFFFAOYSA-N	180.125	1.487	0	50	ADAA	
CC[C@]1(CN)OCCc2ccccc21	225413733	RBFODLJQOZFKJW-GFCCVEGCSA-N	191.274	1.823	0	50	ADAA	in-vitro
CC[C@H](C)NC1CC(C(=O)O)C1	259123371	CJXAXSYGMYVZAW-KKMMWDRVSA-N	171.240	1.238	0	50	ADAA	
CS[C@@H]1CCN([C@H]2CCOC2)C1	328600326	WVQHVTNKCZXGFX-DTWKUNHWSA-N	187.308	1.213	0	50	ADAA	
C=CC(=O)N1CC[C@@H]([C@H]2CCCO2)C1	952879996	BEVQIFRXMJXCEN-NXEZZACHSA-N	195.262	1.200	0	50	ADAA	
N[C@@H]1CCCOC12CCC2	1772717263	NDHCLIXZIAMFAE-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
COCc1nc([C@H]2CCCCO2)n[nH]1	1776006444	PSPVRZQZCXLRDP-SSDOTTSWSA-N	197.238	1.193	0	50	ADAA	
Nc1ccc2nccnc2c1	158699	MSGRFBKVMUKEGZ-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	
COc1ccc(C(=O)O)c(O)c1	162391	MRIXVKKOHPQOFK-UHFFFAOYSA-N	168.148	1.099	0	50	ADAA	biogenic,in-vitro
CCC(=O)c1ccc(O)c(OC)c1	494463	FBGXENQFSMMBNY-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	
CC(=O)O[C@@H]1C[C@H](C)O[C@H](C)O1	1317725	PHMNXPYGVPEQSJ-GEVIPFJHSA-N	174.196	1.047	0	50	ADAA	in-vitro
CNc1cc(Cl)ncn1	1749496	WZVLJUBTIWFTIE-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
C[C@H]1CC(=O)C[C@H](C)O1	2004462	FZXBJPDVINOGBR-WDSKDSINSA-N	128.171	1.143	0	50	ADAA	in-vitro
CCn1nnc2ccccc21	2018370	VGCWCUQMEWJQSU-UHFFFAOYSA-N	147.181	1.451	0	50	ADAA	
CCc1cccc(C)n1	2039879	SFSXNVBMAODLGN-UHFFFAOYSA-N	121.183	1.952	0	50	ADAA	in-vitro
Cc1ccc(O)c(F)c1	2243235	WJKISRFVKIOBCQ-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
CCc1ccccc1CO	2506781	SBUIQTMDIOLKAL-UHFFFAOYSA-N	136.194	1.741	0	50	ADAA	biogenic,in-vitro
c1coc([C@H]2CCCN2)c1	3732225	LIFJPSLQRGQNMM-SSDOTTSWSA-N	137.182	1.704	0	50	ADAA	endogenous,in-man
COc1ccccc1CC(=N)N	5066796	RMABASQGRHLSLW-UHFFFAOYSA-N	164.208	1.174	0	50	ADAA	
CNC(=O)NCc1ccccc1OC	9875435	VMAPVANBNUXVIM-UHFFFAOYSA-N	194.234	1.124	0	50	ADAA	
c1cc(C2OCCO2)ccn1	11535855	SVJPYQRPFAAEJF-UHFFFAOYSA-N	151.165	1.127	0	50	ADAA	
CC[C@H](C)c1cc(N)[nH]n1	16677940	HGIUJMQEDPSCJR-YFKPBYRVSA-N	139.202	1.505	0	50	ADAA	in-vitro
CNCc1ccc2ccccc2n1	19089774	IMBQFFXWWOONSK-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
Cc1ncc(C)c(Cl)n1	19091751	QOKSKBJSPUYZAL-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
C1=CC[C@@H](CN2CCNCC2)CC1	19735212	KAICLKLVRUKYRD-LLVKDONJSA-N	180.295	1.248	0	50	ADAA	
CC(=O)Nc1ccc([C@@H](C)N)cc1	19803052	ZORYGMLNMVLIDS-SSDOTTSWSA-N	178.235	1.665	0	50	ADAA	in-vitro
C/C=C/C(=O)O[C@@H](C)COCCC	25624363	CWQGZCDGEMKQAA-DNQSNQRASA-N	186.251	1.921	0	50	ADAA	
COC(=O)c1cc2ccc(O)cc2[nH]1	31772032	PFHGZEXEKZRMIP-UHFFFAOYSA-N	191.186	1.660	0	50	ADAA	in-vitro
O=Cc1cncc2cnccc12	34582621	RPMGSMBPOIFFKN-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	
COC(=O)c1n[nH]c(C)c1Cl	38342083	BIYAWSVKAUHNBJ-UHFFFAOYSA-N	174.587	1.158	0	50	ADAA	in-vitro
Brc1nnc2ccccn12	39193569	BOKHADJFZUWNSH-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	
COC(=O)[C@@H]1C(=O)CC[C@@H]1C(C)C	43762589	DDTBBKNJBLJQSP-APPZFPTMSA-N	184.235	1.411	0	50	ADAA	
O=Cc1c(F)ccnc1F	79387262	OCEBQLYVUCEZJC-UHFFFAOYSA-N	143.092	1.172	0	50	ADAA	in-vitro
CCC(=O)c1nc(C)c[nH]1	95221326	RINHWAUJFKVJIR-UHFFFAOYSA-N	138.170	1.311	0	50	ADAA	
COCC12C3[C@H]1CCC[C@H]32	101044400	SQKGDWUALMQYPJ-PZYMCFGQSA-N	138.210	1.679	0	50	ADAA	
CC1(C)C[C@H]2C(=O)C[C@H]1C[C@H]2O	101083322	GYVHUAXIJRHJAP-BWZBUEFSSA-N	168.236	1.373	0	50	ADAA	
COC(=O)Cc1cncc(C)c1	200937627	RVEZFLOUMBNDNN-UHFFFAOYSA-N	165.192	1.106	0	50	ADAA	in-vitro
O=C(O)[C@@]12CCc3ccccc3[C@H]1O2	218468416	GRJUFDNUVUTCGG-MWLCHTKSSA-N	190.198	1.528	0	50	ADAA	
CC1(F)CC(NC(=O)c2ccco2)C1	335457649	PWZLHQOYYXUINR-UHFFFAOYSA-N	197.209	1.900	0	50	ADAA	
CC(C)Oc1ccccc1CN	153924	RJWAKPHKRZMFHG-UHFFFAOYSA-N	165.236	1.933	0	50	ADAA	in-vitro
CCOc1ccc(CN)cc1	319246	USTCFIRCUNVNNM-UHFFFAOYSA-N	151.209	1.544	0	50	ADAA	in-vitro
CNc1ncncc1Br	343403	ZRTRFVAUWLQCLV-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
O=C(O)c1c(F)ccc(F)c1F	389505	MGUPHQGQNHDGNK-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	in-vitro
CCOC(=O)c1cccnc1	391815	XBLVHTDFJBKJLG-UHFFFAOYSA-N	151.165	1.258	0	50	ADAA	biogenic,in-man
CNCc1sccc1C	570974	KSWAIIKUFIWWOC-UHFFFAOYSA-N	141.239	1.776	0	50	ADAA	in-vitro
OC[C@@]1(O)CC[C@H]2CCCC[C@H]2C1	1318564	VTQZYDUQPCYDPN-OUAUKWLOSA-N	184.279	1.700	0	50	ADAA	
N[C@@H]1C[C@H]2CC[C@@H]1C2	1575593	JEPPYVOSGKWVSJ-RRKCRQDMSA-N	111.188	1.134	0	50	ADAA	
CC(=O)[C@@H](C)[C@H](C)C(C)=O	2014233	GECZPGNLQXZLFU-WDSKDSINSA-N	142.198	1.437	0	50	ADAA	
CC(C)(C)OC(=O)N[C@H]1CCCC1=O	5714470	UXSQXOIYRVCHBS-ZETCQYMHSA-N	199.250	1.633	0	50	ADAA	in-vitro
C[C@@H](O)[C@H]1C=CCCC1	5751647	FRVOBIGHGFLOGN-SFYZADRCSA-N	126.199	1.724	0	50	ADAA	
Oc1cccc(O)c1Cl	5784422	SWZVJOLLQTWFCW-UHFFFAOYSA-N	144.557	1.751	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CCNCC2	12506066	MHMRQHMKGYLQKH-UHFFFAOYSA-N	163.220	1.080	0	50	ADAA	
CCOC(=O)c1nc2ccccc2[nH]1	16696969	NMYSVCYIPOCLEC-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CC(=O)CN1CCC[C@H](C)C1	19091920	AIGVNAXQRMSJGZ-QMMMGPOBSA-N	155.241	1.307	0	50	ADAA	in-vitro
COc1cncc2[nH]ccc12	21020010	UPDSOLUKSUHRDC-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
COc1ccncc1Br	21982030	DSFJKFHIMBVWAV-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
Cc1nc2nc(Cl)ncc2[nH]1	26459884	QTDVTNJGWFCHND-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	
CC1(C)CC(N)C1	34421964	ZZIYOZFERMXGHB-UHFFFAOYSA-N	99.177	1.134	0	50	ADAA	in-vitro
CCc1n[nH]cc1Br	39247290	QJIWUPJCGOTRMI-UHFFFAOYSA-N	175.029	1.735	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)CN(CC)CC	40571958	ULZWWRPKCFLCNU-VIFPVBQESA-N	187.283	1.527	0	50	ADAA	
CC[C@H]1CN2CC[C@H]1C[C@H]2CO	60272910	CWZWBZXPEJJRSS-GUBZILKMSA-N	169.268	1.099	0	50	ADAA	
COc1cccn2ncc(C(=O)O)c12	84312717	NGKLAWIJTZQXRV-UHFFFAOYSA-N	192.174	1.041	0	50	ADAA	in-vitro
CC(C)c1nc(Cl)n(C)n1	96032209	RVLWHBNTPBBHEL-UHFFFAOYSA-N	159.620	1.592	0	50	ADAA	
Nc1cccc([C@@H]2CCCC(=O)N2)c1	207249700	UPUMYFCEPQBNQE-JTQLQIEISA-N	190.246	1.610	0	50	ADAA	
OCc1cccc(OC(F)F)c1F	238727228	ZGTXOGNTUUMNGY-UHFFFAOYSA-N	192.136	1.919	0	50	ADAA	
OC[C@@H]1C[C@H]1Nc1ncccc1F	306471861	AKLISSVYBYZJDF-POYBYMJQSA-N	182.198	1.013	0	50	ADAA	
CC1(CC(=N)N)CC1	1535821575	FHHNGNHLSASOSL-UHFFFAOYSA-N	112.176	1.113	0	50	ADAA	
CN(C)c1cc(N)c2ccccc2n1	287078	OXLDRPPQCHUJAO-UHFFFAOYSA-N	187.246	1.883	0	50	ADAA	
COc1cccc(OC)c1C(C)=O	330167	XEUGKOFTNAYMMX-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	
Nc1c(Cl)cnnc1Cl	967450	RPFJGTZUJUOCCL-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
N=C(N)c1ccc(F)cc1Cl	1438999	KESVNOXPDZLHGZ-UHFFFAOYSA-N	172.590	1.763	0	50	ADAA	in-vitro
O=C(O)CCOc1ccccc1F	1479756	HTFQCXHHEIUZPM-UHFFFAOYSA-N	184.166	1.679	0	50	ADAA	
CN(C)Cc1ccccc1CN	4207140	GRRUSEDCZUTRDP-UHFFFAOYSA-N	164.252	1.207	0	50	ADAA	in-vitro
Cc1ccc(C)n1CCC(=O)O	4893203	LDSCRIAAKASRHB-UHFFFAOYSA-N	167.208	1.580	0	50	ADAA	
CCc1n[nH]cc1C	5634178	YYDZHYMVZQJYLK-UHFFFAOYSA-N	110.160	1.281	0	50	ADAA	in-vitro
COc1cc(C(C)=O)ccc1N	8730218	LNRPHCWGORQWPI-UHFFFAOYSA-N	165.192	1.480	0	50	ADAA	in-vitro
CNC(=O)COc1ccc(C)cc1	12137481	GVRLUVITUZCBGF-UHFFFAOYSA-N	179.219	1.120	0	50	ADAA	
CNc1ccc2ncccc2c1N	13282477	VKTBLHRTAVWXIJ-UHFFFAOYSA-N	173.219	1.859	0	50	ADAA	in-vitro
Cc1cc(C(F)(F)F)nc(CN)n1	19090573	XUTNJYLLZGPDTJ-UHFFFAOYSA-N	191.156	1.263	0	50	ADAA	in-vitro
NCc1csc(-c2cnccn2)n1	19092828	HHHJBCALZJNSBZ-UHFFFAOYSA-N	192.247	1.059	0	50	ADAA	
CC(C)c1nccc(C(=O)O)n1	19093261	VSALLHNSJLKESM-UHFFFAOYSA-N	166.180	1.298	0	50	ADAA	in-vitro
Clc1cc2c(cn1)CCN2	23550015	WSJKRCBUBLIDBF-UHFFFAOYSA-N	154.600	1.703	0	50	ADAA	
Nc1cccc2c1CCCN2	24624665	WOHCILOGDCVXRE-UHFFFAOYSA-N	148.209	1.627	0	50	ADAA	in-vitro
CNCCN1CCCC[C@H]1C	32445516	SIKDRLKHNOSSEU-SECBINFHSA-N	156.273	1.080	0	50	ADAA	in-vitro
C[C@@H](N)c1ccoc1	36447719	SBVKKZRVKMOURL-RXMQYKEDSA-N	111.144	1.299	0	50	ADAA	in-vitro
COC(=O)c1c(C)noc1C	36447944	WTSPFFYLZRYZOB-UHFFFAOYSA-N	155.153	1.078	0	50	ADAA	in-vitro
COC(=O)c1cccn2cncc12	38671683	AHAGTFJLGJGKNN-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	
OCCn1ccnc1-c1ccccc1	40228492	VQSGFZQEBQUKEP-UHFFFAOYSA-N	188.230	1.542	0	50	ADAA	
C[C@@H](O)c1ccc2c(c1)CNCCO2	74941305	INWAXVIEHILFAD-MRVPVSSYSA-N	193.246	1.222	0	50	ADAA	
C/C(=C/C(N)=O)c1ccccc1	78070182	MPKSATATGYKQTP-FPLPWBNLSA-N	161.204	1.575	0	50	ADAA	
COC(=O)COc1ccc(O)cc1C	88187510	MKWKLYFKRYJIKT-UHFFFAOYSA-N	196.202	1.252	0	50	ADAA	
CCC(=O)c1ccc(C)cn1	148649172	LVPBVDQDYKSLJL-UHFFFAOYSA-N	149.193	1.983	0	50	ADAA	
C#CCn1cnc2ncnc(Cl)c21	196159443	NLJHOQBTBKZHTK-UHFFFAOYSA-N	192.609	1.113	0	50	ADAA	
c1ccc([C@H]2CCOCN2)cc1	197045277	XVACPNIMOZAZCJ-SNVBAGLBSA-N	163.220	1.695	0	50	ADAA	
Oc1cc([C@H]2CCCNC2)ccc1F	214800811	URQZWGHSARCCSY-VIFPVBQESA-N	195.237	1.998	0	50	ADAA	
C[C@H]1CCCN1CC(=O)OC(C)(C)C	223028987	AABGLGIWVAZBPI-VIFPVBQESA-N	199.294	1.812	0	50	ADAA	
C=CC(=O)NCC[C@@H]1CCCCO1	229982931	UXBWKGOYGJTKAI-VIFPVBQESA-N	183.251	1.248	0	50	ADAA	
Cc1nc(C(C)C)oc1CO	238856019	UPWGIXGJAJDBMP-UHFFFAOYSA-N	155.197	1.599	0	50	ADAA	
N[C@H]1C[C@H](Oc2ccnc(F)c2)C1	253496108	FRQIMCXOUHEASE-FKQCQYRASA-N	182.198	1.089	0	50	ADAA	
COC(=O)c1cc2c([nH]1)CC[C@@H](C)C2	261179542	DPBWESRCHYYNRM-SSDOTTSWSA-N	193.246	1.926	0	50	ADAA	
O=C1N[C@H](C2CCOCC2)C12CCC2	299805242	FNEKDSCGWIBLDE-SECBINFHSA-N	195.262	1.082	0	50	ADAA	
COC1(CN)CC(C)(C)C1	306765177	IAWOWKWVXQYWIK-UHFFFAOYSA-N	143.230	1.150	0	50	ADAA	
CCSCCn1cnc(N)c1	685951186	OGOAJUZFMSFXKV-UHFFFAOYSA-N	171.269	1.218	0	50	ADAA	
C[C@H]1C[C@H]1C(=O)c1ncc(CO)s1	757127326	YPMINFWOKBWNCG-CAHLUQPWSA-N	197.259	1.474	0	50	ADAA	
C=CC(=O)N[C@@H]1CCSC(C)(C)C1	885819700	VGZBKAGFNUZIDJ-MRVPVSSYSA-N	199.319	1.963	0	50	ADAA	
O=C(O)COc1ccccc1Cl	117582	OPQYFNRLWBWCST-UHFFFAOYSA-N	186.594	1.803	0	50	ADAA	in-vitro
Cc1cc(-c2nnc(S)o2)nn1C	128728	FNLPVNYSARWYOQ-UHFFFAOYSA-N	196.235	1.067	0	50	ADAA	
CC(C)[C@H](N)C(=O)OC(C)(C)C	156861	RJBVJBGFJIHJSZ-ZETCQYMHSA-N	173.256	1.311	0	50	ADAA	biogenic
Cc1cscc1C=O	334132	LFXBQQUFGBBKJY-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	in-vitro
O=C(O)C12CCC(CC1)C2	390875	LKXGYGYFPTZHLC-UHFFFAOYSA-N	140.182	1.651	0	50	ADAA	in-vitro
OC1(C2(O)CCCC2)CCCC1	403292	ACAGAKMMNGCNQA-UHFFFAOYSA-N	170.252	1.597	0	50	ADAA	
COC(=O)n1c(N)nc2ccccc21	406561	VAFDULVVVLBXSQ-UHFFFAOYSA-N	191.190	1.233	0	50	ADAA	
Nc1nc(-c2cccnc2)cs1	813405	XOHZQGAYUHOJPR-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1C2	1081068	DRWRVXAXXGJZIO-YIZRAAEISA-N	152.193	1.514	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)c(N)c1	1467533	LOCJPOYKBUUVKU-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
CN(C)c1cccc(F)c1	2386463	SDDGNMXIOGQCCH-UHFFFAOYSA-N	139.173	1.892	0	50	ADAA	in-vitro
OCc1ccc(C2CCNCC2)cc1	2527190	XILJROLFLMLLDG-UHFFFAOYSA-N	191.274	1.646	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc(O)cc1	2566074	PMRFBLQVGJNGLU-ZCFIWIBFSA-N	138.166	1.446	0	50	ADAA	in-vitro,metabolite
CC1[C@@H](C)C(CO)[C@@H]1C	4532209	KDKYAGROOVWDBR-MIDKJMSJSA-N	128.215	1.517	0	50	ADAA	
O[C@@H]1CC2CCC1CC2	5046463	BDNQWBJLWGNPAL-KAVNDROISA-N	126.199	1.557	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c(C)c1	5378939	RGLRQDCBEOTJOG-UHFFFAOYSA-N	139.154	1.110	0	50	ADAA	in-vitro
CNc1cc(C)ccn1	5423011	XHWNIYRWGATTDA-UHFFFAOYSA-N	122.171	1.432	0	50	ADAA	in-vitro
CCOc1ccc(NC(N)=S)cc1	5650948	QGLYTNIXHPCRCF-UHFFFAOYSA-N	196.275	1.741	0	50	ADAA	in-vitro
NC(=S)Nc1cccc(Cl)c1	5785035	LSYZRUOXXOTVAV-UHFFFAOYSA-N	186.667	1.996	0	50	ADAA	in-vitro
Nc1c[nH]nc1-c1ccccc1	6414263	YLYPTGYHGCWJGN-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
Nc1ccc(O)cc1C(F)(F)F	11919398	VORRYOXJWMUREO-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	in-vitro
CCc1csc(N)n1	15015336	JJDSGHBAXFTEHZ-UHFFFAOYSA-N	128.200	1.288	0	50	ADAA	in-vitro
c1cc(CN2CCOCC2)cs1	19642337	BOIUIXIIDQSUDA-UHFFFAOYSA-N	183.276	1.580	0	50	ADAA	
CCOC(=O)CNc1ccccc1C	20056277	CSKLSQYYZZRVJF-UHFFFAOYSA-N	193.246	1.970	0	50	ADAA	in-vitro
CNC(=O)c1sccc1C	33026348	IZVOABGHDNEODE-UHFFFAOYSA-N	155.222	1.416	0	50	ADAA	
CN(C)[C@H]1CCCCCOC1	45069311	XQSKCUASTCJZLV-VIFPVBQESA-N	157.257	1.507	0	50	ADAA	
CC[C@H](C)[C@@H](N)C(F)(F)F	57218868	IIRLSLVVRQOEDF-CRCLSJGQSA-N	155.163	1.922	0	50	ADAA	in-vitro
N[C@@H]1CCOc2ccc(F)cc2C1=O	62614922	QGXARTWVWGXYCI-MRVPVSSYSA-N	195.193	1.118	0	50	ADAA	
CC(C)C[C@H](CCO)C(=O)O	86338504	HWIFELGXHYZXLP-ZETCQYMHSA-N	160.213	1.116	0	50	ADAA	
O=C(O)/C=C/c1cccc(Cl)n1	138901796	MZXROTQDGXJFIA-SNAWJCMRSA-N	183.594	1.833	0	50	ADAA	
C[S@@](=N)(=O)c1ccc(C#N)cc1	167155124	UUCBANNUDDFVTO-GFCCVEGCSA-N	180.232	1.594	0	50	ADAA	
NC(=O)c1cccnc1C(F)F	238629642	PILIHOOIKRRDRD-UHFFFAOYSA-N	172.134	1.118	0	50	ADAA	
CN(C)c1nc(F)ccc1F	725378026	PMQCBBQWZJMXSP-UHFFFAOYSA-N	158.151	1.426	0	50	ADAA	
Cc1cc(C)n2ccc(C(=O)O)c2n1	756957836	UVVSYZKSGZJKNJ-UHFFFAOYSA-N	190.202	1.649	0	50	ADAA	
O=C1C=CC(=O)N1Cc1ccccc1	96688	MKRBAPNEJMFMHU-UHFFFAOYSA-N	187.198	1.112	0	50	ADAA	
N=C(N)c1ccc(Cl)cc1	126846	LFCUMSZYMJRUHD-UHFFFAOYSA-N	154.600	1.624	0	50	ADAA	in-vitro
c1ccc(C[C@H]2CCCCN2)nc1	3734801	QBMFPMWNMHUVNH-LLVKDONJSA-N	176.263	1.766	0	50	ADAA	
O=C(O)c1cccn2ccnc12	11919729	WHOCKNWCRFHEMH-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
COc1cc(/C=C/CO)ccc1O	12359045	JMFRWRFFLBVWSI-NSCUHMNNSA-N	180.203	1.406	0	50	ADAA	endogenous,in-man
Nc1c(Cl)cnc2[nH]ccc12	14401215	RTDLKNOVHGITIF-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	
CCCN[C@@H]1CCCC[C@H]1O	19092508	SXOCCHYQGUFUDW-RKDXNWHRSA-N	157.257	1.290	0	50	ADAA	in-vitro
Cc1ccnc([C@@H](C)N)c1	33414659	YYIROKBEKIVBSZ-SSDOTTSWSA-N	136.198	1.410	0	50	ADAA	in-vitro
C[C@H]1NS(=O)(=O)c2ccccc21	34405783	WZOKMILQIPCVQJ-ZCFIWIBFSA-N	183.232	1.040	0	50	ADAA	in-vitro
CC(=O)CSCC(C)C	35183311	JCBCXJLZLMQZNE-UHFFFAOYSA-N	146.255	1.965	0	50	ADAA	in-vitro
Cc1cc2cc(N)cnc2[nH]1	44137496	DADDTRDATXSKGH-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
COC(=O)C1(N)CCCCCC1	54917654	GPZHQNYVDQMZDP-UHFFFAOYSA-N	171.240	1.211	0	50	ADAA	in-vitro
CP(C)(=O)c1ccccc1N	85221472	DHHGHQKIKXKQGJ-UHFFFAOYSA-N	169.164	1.517	0	50	ADAA	in-vitro
O=c1ccnc2ccc(Cl)cn12	95705186	SYRWKAFOEFCWKH-UHFFFAOYSA-N	180.594	1.348	0	50	ADAA	in-vitro
F[C@H]1CCCNCC1(F)F	110915881	IFNOCWMWJKCNRN-YFKPBYRVSA-N	153.147	1.343	0	50	ADAA	
C[C@]1(O)CC[C@@H](C(=O)O)CC1	113567372	AZCRINBXSYWWOB-WRXNHJIOSA-N	158.197	1.012	0	50	ADAA	
C[C@@H](OCc1ccc(F)cc1)C(=O)O	116453821	QREUQTVFOZOMOW-SSDOTTSWSA-N	198.193	1.815	0	50	ADAA	
CCOC(=O)[C@@H](C)CC(C)=O	118624743	KDAUHJMEXOZJRQ-LURJTMIESA-N	158.197	1.165	0	50	ADAA	
O=Cc1ccncc1N1CC(F)(F)C1	169725592	OGZOMLORHIROKN-UHFFFAOYSA-N	198.172	1.349	0	50	ADAA	
CO[C@H](CO)CC(C)C	200701061	NDFFPLBEHACTGF-ZETCQYMHSA-N	132.203	1.040	0	50	ADAA	
C[C@H]1CCCN(C[C@H]2CCCCN2)C1	242723192	YFVFCHMUBAYVAT-NWDGAFQWSA-N	196.338	1.860	0	50	ADAA	in-vitro
FC1(F)CC(CNc2cnccn2)C1	307477453	DGQQINWIPJFBLQ-UHFFFAOYSA-N	199.204	1.934	0	50	ADAA	
NCCc1c[nH]c2ncc(F)cc12	616579519	UNDPCLJLAAZLGO-UHFFFAOYSA-N	179.198	1.203	0	50	ADAA	
CC(=O)Nc1cc(O)ncc1C	1772572635	DLNSJHHUGHJNPF-UHFFFAOYSA-N	166.180	1.054	0	50	ADAA	
CO[C@H](C1CC1)C(F)(F)CN	1772715548	BRHDFFUBIPOYQA-ZCFIWIBFSA-N	165.183	1.005	0	50	ADAA	
CC[C@@H]1COCc2nnc(C)n21	2356141966	XVFZYGQGLFJKRZ-SSDOTTSWSA-N	167.212	1.068	0	50	ADAA	
Cc1cc(C)c(N)c(C)n1	1421950	MHUDSAALSISURX-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CC(=O)c1ccc(NC(N)=O)cc1	1641412	NOFYCZGGZKBMJN-UHFFFAOYSA-N	178.191	1.380	0	50	ADAA	in-vitro
CN(C)CCOCc1ccccc1	1666115	VHZGUBBMYIIPAD-UHFFFAOYSA-N	179.263	1.765	0	50	ADAA	
OCC1C=CCC=C1	1669156	WXDYLOXAVVHBJQ-UHFFFAOYSA-N	110.156	1.111	0	50	ADAA	
COc1cccc(C=O)c1	1676373	WMPDAIZRQDCGFH-UHFFFAOYSA-N	136.150	1.508	0	50	ADAA	endogenous,in-man
C=CC(=O)Oc1ccccc1	1850915	WRAQQYDMVSCOTE-UHFFFAOYSA-N	148.161	1.778	0	50	ADAA	in-vitro
CCCOc1ccc(CN)cc1	2524633	RBILQKHLZVEMQD-UHFFFAOYSA-N	165.236	1.934	0	50	ADAA	in-vitro
CC[C@H](C)[C@@]1(C)O[C@H]1C(=O)OC	4577748	YXFJXZHEINXRQW-ACLDMZEESA-N	172.224	1.363	0	50	ADAA	in-vitro
CCOc1ccccc1CNC	5907032	FLYYNTJSTFWALY-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	in-vitro
Cc1cnc2cc[nH]c2c1	18615528	JMFRWFPPCICJCQ-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CCCNCC(F)(F)F	19485940	KSUNPCLRJWKSHY-UHFFFAOYSA-N	141.136	1.548	0	50	ADAA	in-vitro
CC(=O)c1ncc(Cl)s1	22007391	UKLGUUBFTAJPJP-UHFFFAOYSA-N	161.613	1.999	0	50	ADAA	
Cc1nc(Cl)[nH]c1C	22126106	GLTFDLMWNUVVOJ-UHFFFAOYSA-N	130.578	1.680	0	50	ADAA	
Clc1cc(-c2nnco2)ccn1	32628382	IOYOHFAUCKLGDE-UHFFFAOYSA-N	181.582	1.785	0	50	ADAA	in-vitro
CC(C)c1cc(C=O)on1	34283484	WUWQUXNKNVGYRW-UHFFFAOYSA-N	139.154	1.611	0	50	ADAA	in-vitro
N=C(N)Nc1ccc(F)c(Cl)c1	34936093	YZCRXUSPPZGVKK-UHFFFAOYSA-N	187.605	1.784	0	50	ADAA	
COC(=O)c1c(N)cc(F)cc1F	37475342	SECMISFZCMBTKJ-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CC[C@](O)(CN(C)C)c1ccccc1	44126401	TXXOHRYHPSLKNY-LBPRGKRZSA-N	193.290	1.846	0	50	ADAA	in-vitro
COC(=O)Cc1c(F)cccc1F	83119765	NLLWDHPDRSLBNB-UHFFFAOYSA-N	186.157	1.680	0	50	ADAA	in-vitro
Cc1n[nH]c2nc(Cl)ccc12	84229592	OBNHCZMUCHGNBW-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
OCc1cc(O)cc(Cl)c1	90727683	VSRUFSDOVHICLI-UHFFFAOYSA-N	158.584	1.538	0	50	ADAA	in-vitro
BrN1CC=CS1	116144345	VQLISDSZZUXMEX-UHFFFAOYSA-N	166.043	1.774	0	50	ADAA	
Cn1ccnc1-c1ncccc1O	156750215	ZSEAUSCRGPKSMS-UHFFFAOYSA-N	175.191	1.188	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@H](CN)CC1	242723269	YKPFISPUYINSAF-KYZUINATSA-N	185.267	1.315	0	50	ADAA	
COC(=O)[C@H]1C[C@@H](N)CCC1(C)C	306953160	FOEUPILNBNWENQ-JGVFFNPUSA-N	185.267	1.313	0	50	ADAA	
COc1cc(F)cc(CNC(C)=O)c1	335866237	CMCWAPRWRLQJCV-UHFFFAOYSA-N	197.209	1.470	0	50	ADAA	
CN1CC(C)(C)CC[C@@H]1CN	575595042	SRVTUEVPWVXHLB-MRVPVSSYSA-N	156.273	1.066	0	50	ADAA	
O=C(O)C1([C@@H]2CCCCO2)CCC1	584880070	BZTPDHUXMKUOMZ-QMMMGPOBSA-N	184.235	1.810	0	50	ADAA	
NC[C@@H]1CC[C@@]2(C1)CC2(F)F	1772716041	JTFALWDASHYQFS-RNFRBKRXSA-N	161.195	1.771	0	50	ADAA	
CC(C)C[C@@H](F)Cc1cnc(=O)[nH]c1	86801	KOQKYDMBROTSHV-SECBINFHSA-N	198.241	1.697	0	50	ADAA	
Cc1cc(N)n(C(C)(C)C)n1	165168	CMPRMWFPGYBHTQ-UHFFFAOYSA-N	153.229	1.529	0	50	ADAA	in-vitro
CCn1c(C)[n+](C)c2cc(N)ccc21	281278	HESIVGKZBUOCEF-UHFFFAOYSA-N	190.270	1.376	0	50	ADAA	
CC(=O)Nc1cc(F)ccc1F	398779	XDZRBPCZRHRSAE-UHFFFAOYSA-N	171.146	1.923	0	50	ADAA	
CC[C@@H](C)[C@@H](C)CO	1680230	MIBBFRQOCRYDDB-RQJHMYQMSA-N	116.204	1.661	0	50	ADAA	in-vitro
S=C1CCCCCN1	2029510	APLHDUWNMGJBFD-UHFFFAOYSA-N	129.228	1.477	0	50	ADAA	in-vitro
O=C(O)c1c(F)cncc1F	2540279	DRWDDFVJHGAJTN-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
C[C@@H]1CCCCC1=O	3860604	LFSAPCRASZRSKS-ZCFIWIBFSA-N	112.172	1.766	0	50	ADAA	endogenous,in-man
c1ccc2c(c1)CNCCO2	11802711	HDVHFHONOKCUHQ-UHFFFAOYSA-N	149.193	1.169	0	50	ADAA	in-vivo
NNc1nccc(-c2cccs2)n1	12395079	ZSRIQZRXBJYUIX-UHFFFAOYSA-N	192.247	1.491	0	50	ADAA	in-vitro
COC(=O)c1cccc2ncoc12	20357535	SVWYSYMOKICPBK-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
O=C1OCc2ccc(F)cc21	38324822	LRPVIFOWOOZXEW-UHFFFAOYSA-N	152.124	1.496	0	50	ADAA	in-vitro
CC(=O)c1cccc2nc(N)oc12	62498605	XDOGVUIZHJFHFG-UHFFFAOYSA-N	176.175	1.613	0	50	ADAA	
CC(C)CNC(=O)C1CCN(C)CC1	71375851	XNMOJODIMPWITH-UHFFFAOYSA-N	198.310	1.100	0	50	ADAA	
COC(=O)C12CCC(N)(CC1)CC2	72482129	HDIKFAFEMDBXOS-UHFFFAOYSA-N	183.251	1.211	0	50	ADAA	in-vitro
CCOC(=O)c1ccnc(CF)c1	96395171	AVDJSYVAJRQUNI-UHFFFAOYSA-N	183.182	1.728	0	50	ADAA	
C[C@H]1C[C@H](C(=O)O)C1	100060804	ZLXHOVJKNATDMT-SYDPRGILSA-N	114.144	1.117	0	50	ADAA	
C[C@]1(CN)COc2ccccc21	212162337	CJSPSJKJYGWRAR-JTQLQIEISA-N	163.220	1.295	0	50	ADAA	
CC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	225229847	RUDKCORIQCKKBA-GRLWKWRFSA-N	181.279	1.947	0	50	ADAA	
COC(=O)c1ncc2c(C)c[nH]c2n1	238423412	FWSQNCOTWVYMJP-UHFFFAOYSA-N	191.190	1.053	0	50	ADAA	
CCOC(=O)[C@@H](C)C1CCC1	299805524	SCUABANXLDEEJN-ZETCQYMHSA-N	156.225	1.986	0	50	ADAA	
C[C@@H](CC(=O)O)C[C@@H](N)C(F)(F)F	521402105	YUCFYPLAIDETEB-RFZPGFLSSA-N	199.172	1.377	0	50	ADAA	
CC[C@@H](C)[S@@](C)(=N)=O	536958554	QKJIMLRHVWURPM-XRGYYRRGSA-N	135.232	1.461	0	50	ADAA	
NC(=O)CCc1ccccc1	74758	VYIBCOSBNVFEIW-UHFFFAOYSA-N	149.193	1.105	0	50	ADAA	in-vitro
COc1ccc2c(ccc[n+]2C)c1	270660	BSESTDRCWOIFNQ-UHFFFAOYSA-N	174.223	1.673	0	50	ADAA	
CCNC(=O)Nc1ccccc1	395091	XUFXDODGXLVPNJ-UHFFFAOYSA-N	164.208	1.828	0	50	ADAA	in-vitro
c1cc2cc3c(cc2[nH]1)OCO3	403080	HXCHORPNRVSDCD-UHFFFAOYSA-N	161.160	1.897	0	50	ADAA	biogenic,in-vitro
O=C1CCc2cc(O)ccc21	403326	ZRKQOVXGDIZYDS-UHFFFAOYSA-N	148.161	1.521	0	50	ADAA	biogenic,in-vitro
CC(=O)C(C)C	1699949	SYBYTAAJFKOIEJ-UHFFFAOYSA-N	86.134	1.231	0	50	ADAA	in-vitro,metabolite
O=C(O)CCCc1cc[nH]c1	2036263	ZILGRACWFSKIFU-UHFFFAOYSA-N	153.181	1.422	0	50	ADAA	
O=C(O)COc1ccc2c(c1)CCC2	2039151	VJJPTBBOPNGSRR-UHFFFAOYSA-N	192.214	1.639	0	50	ADAA	in-vitro
CCC(CC)[C@H](C)O	2164114	NEHRITNOSGFGGS-LURJTMIESA-N	116.204	1.803	0	50	ADAA	
Cc1cccc(C)c1CCN	2574329	NVXJQKFBPRPHND-UHFFFAOYSA-N	149.237	1.805	0	50	ADAA	in-vitro
O=C1Cc2cccc(F)c2N1	2577877	VMUIOEOYZHJLEZ-UHFFFAOYSA-N	151.140	1.320	0	50	ADAA	in-vitro
CC(=O)c1nc(C)sc1C	3411319	OJPIXALUIAHSQX-UHFFFAOYSA-N	155.222	1.963	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)N1CCCCCC1	6403278	ITTOPIJVHLMAJK-SNVBAGLBSA-N	199.294	1.814	0	50	ADAA	
NC[C@H]1CCCN(C2CCCC2)C1	16941907	ZLTWPPIYKFZCGN-SNVBAGLBSA-N	182.311	1.600	0	50	ADAA	
NNCc1ccc(Cl)cc1Cl	19171891	MOXMLBBLTBHKOW-UHFFFAOYSA-N	191.061	1.957	0	50	ADAA	in-vitro
CC[C@@H]1CNCCN1C(C)C	22936018	PBGUJJXVCZDTGC-SECBINFHSA-N	156.273	1.079	0	50	ADAA	in-vitro
O=C1C[C@@H]2CC[C@H](C1)N2C1CC1	38343294	LEMYNEZPTCSVOW-DTORHVGOSA-N	165.236	1.345	0	50	ADAA	in-vitro
F/C=C(\F)Cl	71790032	CJENPNUXCMYXPT-UPHRSURJSA-N	98.479	1.963	0	50	ADAA	
Nc1ccc(F)c(O)c1F	145524606	KSSLPYUSZMMAPH-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	
N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	253917897	QHBXVCQWOXVNJK-WYCDGMCDSA-N	151.253	1.770	0	50	ADAA	in-vitro
CC[C@H](C(=O)O)C(C)(F)F	258627511	XHDXKRNVYCZBTJ-SCSAIBSYSA-N	152.140	1.752	0	50	ADAA	
CCOc1cc(C)c(O)cn1	261493571	DVMAGMFAJLRTLT-UHFFFAOYSA-N	153.181	1.494	0	50	ADAA	
Cc1cc(NC(=O)C2CCC2)ncn1	607841447	HRCBVIZGUWGYQQ-UHFFFAOYSA-N	191.234	1.524	0	50	ADAA	
O=Cc1ccc(CCC(=O)O)o1	1535325617	RBPJRTFXWCUZOB-UHFFFAOYSA-N	168.148	1.109	0	50	ADAA	
C[C@H](Oc1ccc(O)cc1)C(=O)O	389526	AQIHDXGKQHFBNW-LURJTMIESA-N	182.175	1.244	0	50	ADAA	in-vitro
C1CCC2(C1)OCCO2	389755	IJDXSTIWUARVEK-UHFFFAOYSA-N	128.171	1.304	0	50	ADAA	
NC(=O)Nc1cccc(Cl)c1	394986	PPCUBWWPGYHEJE-UHFFFAOYSA-N	170.599	1.831	0	50	ADAA	in-vitro
CC(C)(O)[C@@](C)(N)c1ccccc1	409670	UAFRZHPCPUUEGX-NSHDSACASA-N	179.263	1.631	0	50	ADAA	
Cc1ccc(C=O)o1	900814	OUDFNZMQXZILJD-UHFFFAOYSA-N	110.112	1.401	0	50	ADAA	endogenous,in-man
COc1ccc(OC)c(C[C@@H](C)N)c1	1841010	LATVFYDIBMDBSY-MRVPVSSYSA-N	195.262	1.594	0	50	ADAA	in-man
CCCCOc1ccc(C(N)=O)cc1	2512509	FGVYXJOVJVWXQQ-UHFFFAOYSA-N	193.246	1.964	0	50	ADAA	in-vitro
c1cncc([C@@H]2CNCCS2)c1	2513074	BMYYUGOVEFECNJ-VIFPVBQESA-N	180.276	1.459	0	50	ADAA	
CCCCCC[C@@H](N)CC(=O)O	2839277	JSJXIPXCQNHXJA-MRVPVSSYSA-N	173.256	1.759	0	50	ADAA	
C[C@H](CC(F)(F)F)C(=O)O	5239698	OBUKEMPWKGDRJV-GSVOUGTGSA-N	156.103	1.660	0	50	ADAA	in-vitro
Cc1cc(C)nc(CO)c1	5330608	VKQZCYMDNLIADD-UHFFFAOYSA-N	137.182	1.191	0	50	ADAA	in-vitro
COc1ccc2[nH]ccc(=O)c2c1	8616248	RVTLXJLNIDCHKT-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
Cc1c[nH]c(=O)c(Br)c1	8737705	KHBRMXVUQOVORD-UHFFFAOYSA-N	188.024	1.446	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)CNCC2	13782656	KKJBHMRJVQULAV-UHFFFAOYSA-N	175.231	1.535	0	50	ADAA	
CCc1ccc(CO)nc1	15635550	LIRQOUKPZWQBRE-UHFFFAOYSA-N	137.182	1.136	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(O)c(C)c1	21303579	JWDKYAFBFMULRY-UHFFFAOYSA-N	180.203	1.877	0	50	ADAA	
COc1cncc(Cl)c1C(=O)O	38950362	PAUHOSGGUVTDAE-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
CCOC(=O)C(C)(C)c1cccnc1	38950729	HAQNTRLXFACSDY-UHFFFAOYSA-N	193.246	1.922	0	50	ADAA	in-vitro
O=C(O)c1ncc2sccn12	39058680	KXYFJHJOFVHJCM-UHFFFAOYSA-N	168.177	1.094	0	50	ADAA	in-vitro
OC[C@@H]1CCN(c2cccc(F)n2)C1	39961328	CIKOLVHCNTXPCL-MRVPVSSYSA-N	196.225	1.039	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2ccc(O)cc12	40836050	LRAADKIIEUFKEG-UHFFFAOYSA-N	191.186	1.660	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CC[C@H](C)C1=O	43214826	ZSLFZZGDVRCOKL-YUMQZZPRSA-N	184.235	1.555	0	50	ADAA	
Nc1cc(F)c(C(=O)O)c(F)c1	71790350	RZYUIHNYUYKPOQ-UHFFFAOYSA-N	173.118	1.245	0	50	ADAA	in-vitro
COCCOc1ccc(C=O)cc1O	140838922	PHWNCBNBIVBBPD-UHFFFAOYSA-N	196.202	1.230	0	50	ADAA	
CCN(CC)c1cnc(Cl)cn1	238263455	HCNIBTVDHNLFTR-UHFFFAOYSA-N	185.658	1.976	0	50	ADAA	
C1CC2(CCO1)CN[C@@H]2C1CC1	238855257	RAXHZYMUQQRXCJ-SECBINFHSA-N	167.252	1.165	0	50	ADAA	
COCCOC(=O)c1occ(C)c1C	1321987655	UPFDEOJBIVIVJE-UHFFFAOYSA-N	198.218	1.700	0	50	ADAA	
CC1=C(c2ccccc2)[C@H]1C(N)=O	1857689065	DAJNKBTZKBRKRL-JTQLQIEISA-N	173.215	1.575	0	50	ADAA	
Cc1ccc(NC(=S)NN)c(C)c1	164191	YTRJQDFRZLKDHZ-UHFFFAOYSA-N	195.291	1.464	0	50	ADAA	in-vitro
COC(=O)c1c(C)cc(O)c(C)c1O	239015	UUQHKWMIDYRWHH-UHFFFAOYSA-N	196.202	1.501	0	50	ADAA	biogenic,in-vitro
COc1cc(C)cc(OC)c1O	403494	ZFBNNSOJNZBLLS-UHFFFAOYSA-N	168.192	1.718	0	50	ADAA	endogenous,in-man
Cc1cc(C)cc(CN)c1	2389989	DZBHNPJZCQWUCG-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	in-vitro
CS(=O)(=O)Cc1cccc(F)c1	4290587	BWJMWCGPPGYHRZ-UHFFFAOYSA-N	188.223	1.370	0	50	ADAA	
COCCOc1ccc(C=O)cc1	6678448	IQCSLVHAFGNDGO-UHFFFAOYSA-N	180.203	1.524	0	50	ADAA	in-vitro
CNCc1ccc(-c2ncccn2)cc1	12370554	DIWVUAYHEYROLA-UHFFFAOYSA-N	199.257	1.863	0	50	ADAA	in-vitro
CC(C)c1nccc(C=O)n1	19093265	IXTUBCRXFCUJQX-UHFFFAOYSA-N	150.181	1.413	0	50	ADAA	in-vitro
Cc1cc(F)ccc1NC(=O)CCN	19093272	JPBUXUZPRQZQEP-UHFFFAOYSA-N	196.225	1.421	0	50	ADAA	in-vitro
O=c1cc[nH]c2c(F)ccc(F)c12	32099933	YQQXQAYFERRWTG-UHFFFAOYSA-N	181.141	1.806	0	50	ADAA	in-vitro
Clc1c[nH]c2ncncc12	33359058	LRBDMVYIUGZSKX-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
NC(=O)CCOCc1ccccc1	42267811	ZZYSERLRDHYEEU-UHFFFAOYSA-N	179.219	1.079	0	50	ADAA	
NC1(c2ccc(F)cc2)CC(O)C1	71654937	ARNMVXDEMUCVNO-UHFFFAOYSA-N	181.210	1.134	0	50	ADAA	
CSc1ncc2c(n1)CCCC2=O	72207369	CBDXJNWTFCTGSP-UHFFFAOYSA-N	194.259	1.718	0	50	ADAA	in-vitro
C[C@@H](N)c1ncc(Cl)cc1F	91692947	MAYQGJSDQBLXHN-SCSAIBSYSA-N	174.606	1.894	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)C[C@H]2C=C[C@H]1C2	100225336	JIHFJSOMLKXSSQ-ZKWXMUAHSA-N	152.193	1.673	0	50	ADAA	in-vitro
CN1CCC(c2ccc(N)nc2)CC1	116054091	HBFJGFXLBSZLIV-UHFFFAOYSA-N	191.278	1.473	0	50	ADAA	
Cc1ccccc1CO[C@@H](C)C(=O)O	135220506	MXKMBNPYUKONRN-VIFPVBQESA-N	194.230	1.985	0	50	ADAA	in-vitro
CO[C@@]1(C)CCCNCC1	170618739	FLGNNKXCOLVKCJ-QMMMGPOBSA-N	143.230	1.165	0	50	ADAA	in-vitro
OCC12CC3C[C@@H](C1)C(O)[C@@H](C3)C2	220921397	ZADKVFUSYUBUOM-BJYFRKOGSA-N	182.263	1.166	0	50	ADAA	
Cc1ccc(N2CC3(CNC3)C2)cc1	238535570	AIKSNFVEXKPINW-UHFFFAOYSA-N	188.274	1.405	0	50	ADAA	
C[C@@H]1CCCCN1[C@H](C)C(=O)O	242722748	XTWLLIPDGZRPDD-HTQZYQBOSA-N	171.240	1.334	0	50	ADAA	in-vitro
CC(=O)N1C[C@H](C)[C@H](C)[C@H]1C	307355390	YKHBYXPNQTZHBZ-BIIVOSGPSA-N	155.241	1.509	0	50	ADAA	
NC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21	584880011	VRYHORZDVRCACJ-ABXGFROZSA-N	137.226	1.237	0	50	ADAA	
NC[C@H]1CNC[C@@H](C2CCCCC2)C1	757207679	BYUPCOKRAMNPHI-JQWIXIFHSA-N	196.338	1.751	0	50	ADAA	
CNc1csnc1C	1535538963	QWOYUOKWODFSCP-UHFFFAOYSA-N	128.200	1.493	0	50	ADAA	
COC(=O)C[C@H]1CC2(CCC2)CN1	1535543878	XLDZQTUXRFIBKH-QMMMGPOBSA-N	183.251	1.082	0	50	ADAA	
c1ccc(-n2nnc3ccccc32)nc1	492753	CPWBWUGSSFRASR-UHFFFAOYSA-N	196.213	1.816	0	50	ADAA	in-vitro
Cc1c[nH]nc1C	967493	VQTVFIMEENGCJA-UHFFFAOYSA-N	96.133	1.027	0	50	ADAA	in-vitro
NCCOC12CC3CC(CC(C3)C1)C2	2545708	SSMRLTOOLLVHLW-UHFFFAOYSA-N	195.306	1.931	0	50	ADAA	in-vitro
COc1ccc(C=O)c(Cl)c1O	2580732	DTMJGFBJQBQOIA-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
CCC(=O)c1c[nH]c(C(=O)O)c1	3884406	ZCFLLRUDRAKKFL-UHFFFAOYSA-N	167.164	1.306	0	50	ADAA	in-vitro
CCOC(=O)CCC1(C)OCCO1	4705639	PLUNGZQWVYCJBJ-UHFFFAOYSA-N	188.223	1.093	0	50	ADAA	in-vitro
Nc1ccc2nc(N)sc2c1	8581390	HYBCFWFWKXJYFT-UHFFFAOYSA-N	165.221	1.461	0	50	ADAA	in-vitro
OCC1(c2ccncc2)CCOCC1	15782089	PGZWIMJZEKOCEU-UHFFFAOYSA-N	193.246	1.122	0	50	ADAA	
c1ccc(CN2CCCNC2)cc1	19323789	KOSJUMIQLLFOIG-UHFFFAOYSA-N	176.263	1.439	0	50	ADAA	in-vitro
CC(C)(N)c1ccncc1	19682465	RBODGSBXYRGECX-UHFFFAOYSA-N	136.198	1.275	0	50	ADAA	in-vitro
CSCc1nc(CN)cs1	29866003	XYCMJBJXBKYRON-UHFFFAOYSA-N	174.294	1.465	0	50	ADAA	
C[C@@H](N)c1ccc(CO)cc1	35246463	OIXCLGWYBYGSBI-SSDOTTSWSA-N	151.209	1.199	0	50	ADAA	
Oc1cccc([C@@H]2CCCN2)c1	40442604	DSELUURJNITILG-JTQLQIEISA-N	163.220	1.817	0	50	ADAA	in-vitro
O=C(O)C1CC(Oc2ccccc2)C1	66347901	UHQWCVMRTDYEKK-UHFFFAOYSA-N	192.214	1.929	0	50	ADAA	in-vitro
COc1n[nH]c2ccc(N)cc12	82404671	VKRAQIYBQWNRSL-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	
COCO[C@@H]1C[C@@H]2[C@@H](CC1=O)C2(C)C	101144459	KBXOJFIUQIEUIE-NQMVMOMDSA-N	198.262	1.611	0	50	ADAA	
N[C@@H]1CC[C@@H](OC(F)F)C1	158850819	BSKXSHHPXOUPLU-RFZPGFLSSA-N	151.156	1.105	0	50	ADAA	in-vitro
O=C1C[C@]23C=CC=C[C@H]2C=C[C@@H]3N1	216361047	LLXNUZFUAZIIRA-ATZCPNFKSA-N	173.215	1.173	0	50	ADAA	
COC(=O)c1cc(F)c(N)cc1C	238362500	YHPJFPRUSDYKQH-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	
Oc1ccc(C(F)(F)F)nc1O	238713481	GCIRTNMNQYEWHT-UHFFFAOYSA-N	179.097	1.512	0	50	ADAA	
Nc1ccc(OCCF)c(C=O)c1	725348008	ZXOSBXQZEWENAD-UHFFFAOYSA-N	183.182	1.430	0	50	ADAA	
C1Cc2nnc(C3CC3)n2CCS1	2356137998	DPASJYNJWZTAAL-UHFFFAOYSA-N	195.291	1.445	0	50	ADAA	
O[C@H]1CCCN(Cc2ccccc2)C1	66057	UTTCOAGPVHRUFO-LBPRGKRZSA-N	191.274	1.643	0	50	ADAA	in-vitro
CC(=O)c1ccsc1	334460	RNIDWJDZNNVFDY-UHFFFAOYSA-N	126.180	1.951	0	50	ADAA	endogenous,in-man
CCN(CC)C(=O)N(CC)CC	391937	UWHSPZZUAYSGTB-UHFFFAOYSA-N	172.272	1.790	0	50	ADAA	in-vitro
COC(=O)Cc1nc2ccccc2[nH]1	406020	XRCSXYDSFRSLEX-UHFFFAOYSA-N	190.202	1.278	0	50	ADAA	in-vitro
CCOP(=O)(CC(=O)O)OCC	1561171	DVQMPWOLBFKUMM-UHFFFAOYSA-N	196.139	1.337	0	50	ADAA	
CCOC(=O)C(F)(F)F	1755719	STSCVKRWJPWALQ-UHFFFAOYSA-N	142.076	1.112	0	50	ADAA	
CCCCOCCOC(C)=O	2041057	NQBXSWAWVZHKBZ-UHFFFAOYSA-N	160.213	1.366	0	50	ADAA	
CC[C@@H](C)C[C@@H](C)O	2168951	KZUBXUKRWLMPIO-RNFRBKRXSA-N	116.204	1.803	0	50	ADAA	
CCCCC(=O)CC(=O)OC	2556891	CZTKGERSDUGZPQ-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	
c1ccn(Cn2cccc2)c1	2571307	JXEPVIHYPKEDMA-UHFFFAOYSA-N	146.193	1.795	0	50	ADAA	in-vitro
CC(=O)NCc1ccc(C(=O)O)cc1	3121857	DSEUUJNFENYHDY-UHFFFAOYSA-N	193.202	1.021	0	50	ADAA	
CC(C)(C)C(N)=S	5713489	FJZJUSOFGBXHCV-UHFFFAOYSA-N	117.217	1.319	0	50	ADAA	
CC[C@@](N)(C(=O)O)c1ccccc1	6662116	UBXUDSPYIGPGGP-JTQLQIEISA-N	179.219	1.335	0	50	ADAA	biogenic,in-vitro
O=C(O)CN1CCCCCCC1	12343552	ACPZBHLMRDYFIH-UHFFFAOYSA-N	171.240	1.337	0	50	ADAA	in-vitro
CCc1csc(CCN)n1	19089813	AZWYYKMFGQUDMM-UHFFFAOYSA-N	156.254	1.207	0	50	ADAA	
CCc1noc(-c2cccc(N)c2)n1	19093053	QNURCZCTYZDDJD-UHFFFAOYSA-N	189.218	1.881	0	50	ADAA	in-vitro
Nc1ccc(O)c(C(F)(F)F)c1	32914726	OHNDAXCVWUKVHF-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	in-vitro
C=C=C(CC(=O)OCC)C(=O)OCC	34638756	QBOGSIQVGPAAFG-UHFFFAOYSA-N	198.218	1.214	0	50	ADAA	
CCOC(=O)[C@@H](C)CN1CCCCC1	39269675	CYGKNLDPSKOOEX-JTQLQIEISA-N	199.294	1.672	0	50	ADAA	
CC1(O)CCSCC1	39383342	RYZAMMMGBAOMMC-UHFFFAOYSA-N	132.228	1.264	0	50	ADAA	
Cc1ccnc(N2CCC[C@@H](O)C2)c1	40434882	SCTIQWGQWHMGBR-SNVBAGLBSA-N	192.262	1.351	0	50	ADAA	
Clc1ccc([C@H]2NCCO2)cc1	49805881	CCIILNOBNOHYOX-VIFPVBQESA-N	183.638	1.958	0	50	ADAA	
N[C@H]1Cc2[nH]c3ccccc3c2C1	66339894	FKWRARFTNIXGCG-SSDOTTSWSA-N	172.231	1.594	0	50	ADAA	
O[C@H]1C[C@@H]2C[C@H]1[C@@H]1CC[C@H]2C1	71785898	WWYVXRWXUZUZQN-SVSWQMSJSA-N	152.237	1.803	0	50	ADAA	
CCOC(=O)c1ncsc1Cl	85224474	FUWZDBRUOMUDCX-UHFFFAOYSA-N	191.639	1.973	0	50	ADAA	in-vitro
O=C1N[C@H](c2cccnc2)C12CCC2	238854519	OEGQTIRQGIMGOC-SECBINFHSA-N	188.230	1.423	0	50	ADAA	
C[C@@](N)(C(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	306316335	RBSMHWGJMWIJEK-GHCJXIJMSA-N	183.251	1.225	0	50	ADAA	
CC[C@@H]1C[C@H]1NC(=O)c1cc(C)[nH]n1	335880365	AVQHURQCDLMYIT-HTQZYQBOSA-N	193.250	1.246	0	50	ADAA	
NC(=S)Cc1ccc(Cl)nc1	958528059	RXFPODQLKUXKAI-UHFFFAOYSA-N	186.667	1.564	0	50	ADAA	
O=C(O)c1cc(F)cc2c1CCNC2	958529398	LJLILXGTEQECKO-UHFFFAOYSA-N	195.193	1.170	0	50	ADAA	
Nc1cc2c(cc1Cl)COC2	1772769173	FBJUJHYEOWBXCV-UHFFFAOYSA-N	169.611	1.952	0	50	ADAA	
COc1nc(C=O)sc1C	1772801317	GUOZDWUXNUOJIZ-UHFFFAOYSA-N	157.194	1.273	0	50	ADAA	
O=C(O)[C@H](O)c1ccccc1Cl	74313	RWOLDZZTBNYTMS-SSDOTTSWSA-N	186.594	1.458	0	50	ADAA	in-vitro
C[C@@H](O)c1nc2ccccc2[nH]1	141117	XZHWEHOSQYNGOL-ZCFIWIBFSA-N	162.192	1.616	0	50	ADAA	in-vitro
Cc1c(C=O)cnn1-c1ccccc1	158816	IIEFFVFWBUGUTI-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
Oc1ccc(F)c(F)c1	164811	BNPWVUJOPCGHIK-UHFFFAOYSA-N	130.093	1.670	0	50	ADAA	in-vitro
O[C@@H]1CSc2nc3ccccc3n21	283537	NRTXRMKJTFAUEX-MRVPVSSYSA-N	192.243	1.633	0	50	ADAA	in-vitro
C1=C(N2CCOCC2)CCC1	391801	VAPOFMGACKUWCI-UHFFFAOYSA-N	153.225	1.386	0	50	ADAA	in-vitro
F[n+]1ccccc1-c1cccc[n+]1F	403261	VWXNMFVNVKSKOB-UHFFFAOYSA-N	194.184	1.394	0	50	ADAA	in-vitro
Oc1ccc(Cl)c(O)c1	404336	JQVAPEJNIZULEK-UHFFFAOYSA-N	144.557	1.751	0	50	ADAA	in-vitro
CCc1cccnc1C	967172	ZZKDGABMFBCSRP-UHFFFAOYSA-N	121.183	1.952	0	50	ADAA	
Cc1ccc(CC(=O)O)cc1C	1649047	OTTPBKINJOYJGW-UHFFFAOYSA-N	164.204	1.931	0	50	ADAA	biogenic,in-vitro
OC(C1CC1)C1CC1	2162270	PIXLZMHERIHLJL-UHFFFAOYSA-N	112.172	1.167	0	50	ADAA	in-vitro
CCCC[C@@H](O)C(=O)OCC	2504421	MRYSSTRVUMCKKB-SSDOTTSWSA-N	160.213	1.101	0	50	ADAA	in-vitro
Cn1ccc2cc(C(=O)O)ccc21	2512945	UHQAIJFIXCOBCN-UHFFFAOYSA-N	175.187	1.877	0	50	ADAA	in-vitro
COc1ccc(O)cc1C(C)=O	2525267	CVJPJXMHVXRICL-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	in-vitro
COc1ccc(F)c(C=O)c1	2545251	DKIQXHIAEMGZGO-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
C[C@@H](N)CC(=O)OC(C)(C)C	2569671	BFFNZGWJTHWUMY-ZCFIWIBFSA-N	159.229	1.065	0	50	ADAA	in-vitro
CCC(=O)c1ccccn1	2571387	ZHAZHKPVEROFLH-UHFFFAOYSA-N	135.166	1.674	0	50	ADAA	in-vitro
Cc1cc2c(cc1NC(N)=O)OCO2	4779446	HNHRNCSLPYPLOA-UHFFFAOYSA-N	194.190	1.214	0	50	ADAA	
Cc1cc2nn[nH]c2cc1C	5425028	MVPKIPGHRNIOPT-UHFFFAOYSA-N	147.181	1.575	0	50	ADAA	in-vitro
Oc1ccc2cn[nH]c2c1	6093719	NUYZVDBIVNOTSC-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CC(=O)c1cnc2ccccc2n1	12359267	SWGILLQQUULMJB-UHFFFAOYSA-N	172.187	1.832	0	50	ADAA	in-vitro
NN1CCCc2ccccc21	15416126	OQMROOTVLOXIJH-UHFFFAOYSA-N	148.209	1.313	0	50	ADAA	in-vitro
Nc1ccccc1	17886255	PAYRUJLWNCNPSJ-UHFFFAOYSA-N	93.129	1.269	0	50	ADAA	endogenous,in-man
C[C@H](N)Cc1ccsc1	19088291	RTEQDZAVAQTCOK-LURJTMIESA-N	141.239	1.638	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](C(=O)O)[C@@H](C(=O)O)C1	19909440	YWVFNWVZBAWOOY-VQVTYTSYSA-N	186.207	1.208	0	50	ADAA	
CCOC(=O)CC(=O)C1CCC1	35633021	HYHZQZSNOAJEPU-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
C[C@@H]1C(=O)NC(=O)c2ccccc21	45068486	BGDGIJFKHZEBGN-LURJTMIESA-N	175.187	1.060	0	50	ADAA	in-vitro
CC[C@@H]1C(=O)CC[C@@H](C(=O)O)[C@@H]1C	60232319	DQRYHACIWBOXLC-GJMOJQLCSA-N	184.235	1.712	0	50	ADAA	
O=C1N[C@@H]2[C@H]3C[C@H]3CCCC[C@@H]12	71785452	BUUVFWUAISPEDW-HXFLIBJXSA-N	165.236	1.311	0	50	ADAA	
CNCc1cnc(Cl)s1	79438277	SMWPUJJZPVUXMC-UHFFFAOYSA-N	162.645	1.516	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCC[C@@]2(CCNC2)C1	83275615	NNLDDRMQJMPABN-PSASIEDQSA-N	183.251	1.241	0	50	ADAA	
NC1(Cc2ccc(O)cc2)CC1	83825552	ZMQNHGJGVSISCW-UHFFFAOYSA-N	163.220	1.426	0	50	ADAA	
CC1(N)CC=CC1	219133089	ZPMRKSUZGGSTQZ-UHFFFAOYSA-N	97.161	1.054	0	50	ADAA	
CCN1CCC(=O)[C@H](C)[C@H]1C	239403284	RRUBGQWCJKNSGN-HTQZYQBOSA-N	155.241	1.306	0	50	ADAA	
Cc1[nH]c2c(=O)n(C)ccc2c1C	261508766	WRUKUURDBOVHSL-UHFFFAOYSA-N	176.219	1.483	0	50	ADAA	
C[C@@]1(F)CCN(C(=O)c2ccoc2)C1	334392249	XFUXNBAXHWPZKI-SNVBAGLBSA-N	197.209	1.854	0	50	ADAA	
CCC(=O)N1CCCSC1=S	725376419	WLGOCHVDKXJUQU-UHFFFAOYSA-N	189.305	1.647	0	50	ADAA	
ONC1CCCCC1	6564	GUQRKZPMVLRXLT-UHFFFAOYSA-N	115.176	1.298	0	50	ADAA	in-vitro
N=C(N)c1ccccc1Cl	110578	MXVMRHIWTSFDPU-UHFFFAOYSA-N	154.600	1.624	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)oc1C	153225	BNVXYXRSJIWWDX-UHFFFAOYSA-N	140.138	1.595	0	50	ADAA	in-vitro
CCOCc1ccc(O)c(OC)c1	1850708	KOCVACNWDMSLBM-UHFFFAOYSA-N	182.219	1.937	0	50	ADAA	endogenous,in-man
O=C(O)CCc1ccc(F)cc1F	2528434	XAPRKUUFZCSOTE-UHFFFAOYSA-N	186.157	1.982	0	50	ADAA	in-vitro
NCc1cccc(Cl)c1F	2575001	LYKWZKBLNOCJMA-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
CC(C)(C)CC(C)(C)NC=O	2579174	NBXAPOVFSGOATB-UHFFFAOYSA-N	157.257	1.947	0	50	ADAA	
Brc1cscn1	4198774	VDTIGYKLTROQAH-UHFFFAOYSA-N	164.027	1.906	0	50	ADAA	in-vitro
CC1=C[C@@H](O)CCC1	4528633	XNDZQQSKSQTQQD-ZETCQYMHSA-N	112.172	1.478	0	50	ADAA	
C[C@H]1CCCCN1	5226596	NNWUEBIEOFQMSS-LURJTMIESA-N	99.177	1.148	0	50	ADAA	endogenous,in-man
COc1ccc(-c2cnc(N)[nH]2)cc1	5880183	LLAWLJKKTBJSEI-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	in-vitro
NC(=S)Cc1cccs1	6668132	LUKDARXVJHRFMQ-UHFFFAOYSA-N	157.263	1.577	0	50	ADAA	
NC[C@@H](Cc1ccccc1F)C(=O)O	11979093	WZCLOOIHOICGMS-MRVPVSSYSA-N	197.209	1.028	0	50	ADAA	in-vitro
COC(=O)Nc1cc(Cl)ccn1	12471872	KZEFCECVTCHENL-UHFFFAOYSA-N	186.598	1.913	0	50	ADAA	in-vitro
NC(=O)Cc1ccc2c(c1)CCC2	12919873	VSMBILMPNDFDDS-UHFFFAOYSA-N	175.231	1.203	0	50	ADAA	in-vitro
c1cn(CC[C@H]2CCCCN2)cn1	15635555	JXFKUPRQMYDHOQ-SNVBAGLBSA-N	179.267	1.415	0	50	ADAA	
O=C(O)[C@@H]1CCNc2ccccc21	20357829	LHJKXHUFXRHBBQ-MRVPVSSYSA-N	177.203	1.670	0	50	ADAA	in-vitro
CCCc1noc(N)c1C	26512407	OATYHCSCDXJNRZ-UHFFFAOYSA-N	140.186	1.518	0	50	ADAA	
CCC[C@@H](N)C(C)C	35784098	BAXIQGRSUXFBCH-SSDOTTSWSA-N	115.220	1.770	0	50	ADAA	
OC(c1cccnc1)c1cccnc1	37761637	DCDJTQNGTXDZGK-UHFFFAOYSA-N	186.214	1.558	0	50	ADAA	
OCc1cc(-c2ccccc2F)no1	57488727	IIYKJLFWWAQROU-UHFFFAOYSA-N	193.177	1.973	0	50	ADAA	in-vitro
O=C(O)C1C[C@@H]2C[C@H]2C1	100503672	IEEUSWYDXDXBNK-WHFBIAKZSA-N	126.155	1.117	0	50	ADAA	in-vitro
C1=C(c2cccnc2)CNCC1	143880245	DVRMKUDHJBWBOJ-UHFFFAOYSA-N	160.220	1.458	0	50	ADAA	
CC(C)(CC[C@@H]1CCNC1)C(=O)O	216017942	GUJZKPNEILOXJM-MRVPVSSYSA-N	185.267	1.487	0	50	ADAA	
Nc1cc(C(F)F)ncc1F	238644098	HCWNLTREXVJGIA-UHFFFAOYSA-N	162.114	1.741	0	50	ADAA	
CO[C@@H]1CCN[C@@H](C2CC2)C1	258440702	DYFYFHFRVZJVAJ-RKDXNWHRSA-N	155.241	1.163	0	50	ADAA	
C[C@@]1(CCN)CC1(F)F	407986196	LYLDDXFVDPRYPH-RXMQYKEDSA-N	135.157	1.381	0	50	ADAA	
O=C1CS[C@H](c2ccccc2O)O1	585145632	JYSOPIDZSZGAIN-SECBINFHSA-N	196.227	1.681	0	50	ADAA	
O=C(O)COCC1=CC=C(F)CC1	601008673	HMEKRCYLIIKQBU-UHFFFAOYSA-N	186.182	1.661	0	50	ADAA	
C=CC(=O)N1CCC(C(C)(C)O)CC1	716384001	JWYQQFCZWJPUJM-UHFFFAOYSA-N	197.278	1.182	0	50	ADAA	
CC(C)[C@H](N)[C@]1(O)CCC(C)(C)C1	958528402	QWYVBINXHHYYSN-ONGXEEELSA-N	185.311	1.911	0	50	ADAA	
COc1cc(O)c(C(C)=O)c(OC)c1	157077	FBUBVLUPUDBFME-UHFFFAOYSA-N	196.202	1.612	0	50	ADAA	endogenous,in-man
O=Cc1ccc(F)c(F)c1	164803	JPHKMYXKNKLNDF-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
COc1ccc(O)cc1C=O	1440526	HWNIBJPEJAWOTR-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	in-vitro
CCOc1cccc(N)c1N	1605025	GBMGXXPFNLJLMP-UHFFFAOYSA-N	152.197	1.250	0	50	ADAA	
CCN(N)c1ccccc1	1845872	NQSIARGGPGHMCG-UHFFFAOYSA-N	136.198	1.387	0	50	ADAA	in-vitro
COc1cscc1OC	2572923	ZUDCKLVMBAXBIF-UHFFFAOYSA-N	144.195	1.765	0	50	ADAA	in-vitro
CC(C)c1csc(N)n1	3888949	LGPVXXJBWWYOSL-UHFFFAOYSA-N	142.227	1.849	0	50	ADAA	in-vitro
CCCCn1ccnc1C=O	4244058	GLQWYAMJYLFXEW-UHFFFAOYSA-N	152.197	1.496	0	50	ADAA	in-vitro
CC(C)(C)/C=C/C(=O)N1CCOC1=O	5495928	XRKNYVAZFVNTRZ-SNAWJCMRSA-N	197.234	1.568	0	50	ADAA	
C[C@H](O)C1CCC1	6020329	PFGPCAYJUYSJJS-YFKPBYRVSA-N	100.161	1.167	0	50	ADAA	in-vitro
CCOC(=O)N[C@@H](C)c1ccncc1	12949439	CWMPWXUVPZFHDB-QMMMGPOBSA-N	194.234	1.889	0	50	ADAA	
Fc1ccc2c(c1)NCCO2	16083052	FQKORLPTBCMNGR-UHFFFAOYSA-N	153.156	1.630	0	50	ADAA	
O=C(O)c1cc(-c2cccnc2)on1	20444805	RAKJDFVYCYOGJO-UHFFFAOYSA-N	190.158	1.435	0	50	ADAA	in-vitro
C[C@@H](CO)CNC(=O)OC(C)(C)C	34545962	BDAXTHWMUZLOHK-SSDOTTSWSA-N	189.255	1.140	0	50	ADAA	in-vitro
CCCCCOC(=O)/C=C/C(=O)O	34662381	BOFGUJVLYGISIU-AATRIKPKSA-N	186.207	1.361	0	50	ADAA	
CC(C)(C)OC(=O)N1CC1	34770516	VBYPJHLRWKGNAI-UHFFFAOYSA-N	143.186	1.237	0	50	ADAA	
CSc1cc(C(=O)O)ccn1	38063444	KNSRPLWLSAKKIO-UHFFFAOYSA-N	169.205	1.502	0	50	ADAA	
O=Cc1cnc(C2CC2)nc1	39957341	MESDALXDBSNYMH-UHFFFAOYSA-N	148.165	1.167	0	50	ADAA	in-vitro
CC1=C[C@H]2CC[C@@H](O)[C@@H]12	71785556	SXEOYWIRTJZBNT-PRJMDXOYSA-N	124.183	1.333	0	50	ADAA	
Fc1ccc([C@@H]2CCCN2)nc1	88189886	HMSQFFINRZJSLM-QMMMGPOBSA-N	166.199	1.645	0	50	ADAA	
CC(=O)CC(=O)c1ccc(C)cc1O	101019598	KGENMBQDEHJPNS-UHFFFAOYSA-N	192.214	1.862	0	50	ADAA	
Cc1cc(Cl)cc(C(N)=O)n1	104391046	NBKOCLQLWRAMCI-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	
COc1cccc2nc(N)oc12	108285222	GTXCAUPTRHQYNR-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	
COC(=O)Cc1cccc(C)c1OC	200021935	SZEJQSWKOCAGDN-UHFFFAOYSA-N	194.230	1.719	0	50	ADAA	
NC(=S)/C=C\N1CCCCC1	229791178	NHLYVRKRKPAVPM-DAXSKMNVSA-N	170.281	1.272	0	50	ADAA	
FC1(F)C[C@@H]2CCC[C@H](C1)N2	238667950	KOQPGHKFYCIDEC-KNVOCYPGSA-N	161.195	1.926	0	50	ADAA	
Cc1nnnn1Cc1ccc(F)cc1	335675101	HXZHSSSSTJFINU-UHFFFAOYSA-N	192.197	1.169	0	50	ADAA	
NC1C[C@@H]2CC[C@H](C1)S2	403577197	TYNDQIKIKUTATC-DGUCWDHESA-N	143.255	1.372	0	50	ADAA	
COC1CC2(CCC(CN)CC2)C1	1857783436	OOSVQCBENKBBBD-UHFFFAOYSA-N	183.295	1.931	0	50	ADAA	
CCOC(=O)C1[C@@H](C)CC(=O)C[C@@H]1C	392651	LGPCOXKUPUDZCE-YUMQZZPRSA-N	198.262	1.801	0	50	ADAA	
CC(C)c1cc(C(=O)O)on1	873828	GYOKWSOCMUDVGN-UHFFFAOYSA-N	155.153	1.496	0	50	ADAA	in-vitro
C=Cc1cncc2c1CCOC2=O	1530467	DFNZYFAJQPLJFI-UHFFFAOYSA-N	175.187	1.438	0	50	ADAA	biogenic,in-vitro
CN(C)Cc1ccccc1	1680865	XXBDWLFCJWSEKW-UHFFFAOYSA-N	135.210	1.748	0	50	ADAA	in-vitro
COC(=O)CCCCC(C)=O	1683083	BSBYQAYWPXHLPQ-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	in-vitro
CC1(C)CCCOC1=O	1721533	CJNWCYZELLHABH-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	
CCCOc1ccccc1C(N)=O	2001323	FAVIQMSTEFBUJX-UHFFFAOYSA-N	179.219	1.574	0	50	ADAA	in-vitro
C[C@@H](N)Cc1c[nH]c2ccc(O)cc12	2012157	LYPCGXKCQDYTFV-SSDOTTSWSA-N	190.246	1.763	0	50	ADAA	in-vivo
CNC1CCCC1	2566219	KKTBUCVHSCATGB-UHFFFAOYSA-N	99.177	1.148	0	50	ADAA	in-vitro
CC(C)(C)c1cc(N)on1	2633232	APHNQOGPYLTSFX-UHFFFAOYSA-N	140.186	1.554	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)O)cn1	3883049	RAMUDXNFZBUNHO-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccsc1	12983958	ATSZRBAQYMEJSF-UHFFFAOYSA-N	167.233	1.640	0	50	ADAA	
O=Cc1cc2cc[nH]c2cn1	34334271	SHTJIHCOCNIHLP-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	
CCCNC(=O)[C@@H](N)c1ccccc1	34679269	YXBMGPJKBYDLAK-JTQLQIEISA-N	192.262	1.213	0	50	ADAA	
C1CC1CNC1CC1	36947968	XYPQMTYUTVPOPL-UHFFFAOYSA-N	111.188	1.148	0	50	ADAA	in-vitro
CO[C@H]1C=CC(C)(C)C1	43198801	JKEQCXMNSGEDJQ-ZETCQYMHSA-N	126.199	1.988	0	50	ADAA	
C[C@]12CC=CC[C@@]1(C)CNC2	43761806	OHTIKQJNKRPIIL-AOOOYVTPSA-N	151.253	1.952	0	50	ADAA	
CN1CC(C)(C)c2cc(N)ccc21	67175922	KGKIIOQCBMYRNC-UHFFFAOYSA-N	176.263	1.996	0	50	ADAA	in-vitro
O=C1O[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2O1	100969186	QQMUMNUFDIFJHZ-RULNZFCNSA-N	166.176	1.486	0	50	ADAA	
CC(=O)OCC1=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12	104280810	RXHIDYLJTFGYCD-XPXLGCRWSA-N	190.242	1.928	0	50	ADAA	
Cc1cnn(C(=O)OC(C)(C)C)c1	113810873	LWXRDTVAZNKWMN-UHFFFAOYSA-N	182.223	1.975	0	50	ADAA	
CN(C(=O)OC(C)(C)C)c1ncc[nH]1	118865030	FZNYTKRCBQZBRF-UHFFFAOYSA-N	197.238	1.781	0	50	ADAA	
COC(=O)c1cc(C(=O)O)c(C)o1	141821078	NVOLOVXCFVLERG-UHFFFAOYSA-N	184.147	1.073	0	50	ADAA	
COC(=O)[C@@H](C)CN1CCC[C@H](C)C1	225230490	WZKWRCFMDWAEAM-UWVGGRQHSA-N	199.294	1.527	0	50	ADAA	
O=C(NC[C@H]1CC12CC2)N1CC(F)C1	335274845	YZVKKEOLEGVGFK-SSDOTTSWSA-N	198.241	1.150	0	50	ADAA	
CCc1nc2cc(N)ccc2o1	168457	CRWOCBCQPVKWLI-UHFFFAOYSA-N	162.192	1.972	0	50	ADAA	in-vitro
O=C1CC[C@@H]2CCCC[C@@]2(O)C1	393016	SZDWYASYOPNFRB-WCBMZHEXSA-N	168.236	1.661	0	50	ADAA	
NC(=O)c1cnccc1C(F)(F)F	1042901	JUIWZYBJXUPIKF-UHFFFAOYSA-N	190.124	1.199	0	50	ADAA	
N=C(N)c1ccccc1F	1443072	HIEHSPCNXRHNRG-UHFFFAOYSA-N	138.145	1.110	0	50	ADAA	in-vitro
O=C(O)COc1cccc(Cl)c1	1656239	XSBUXVWJQVTYLC-UHFFFAOYSA-N	186.594	1.803	0	50	ADAA	in-vitro
NCCCn1ccc2ccccc21	3394309	WUQNGTJFNCCRKY-UHFFFAOYSA-N	174.247	1.990	0	50	ADAA	biogenic
CCCCCC[C@H]1CC(=O)NC(=O)N1	4124591	DLIWSMITPYTIOP-QMMMGPOBSA-N	198.266	1.555	0	50	ADAA	
C[C@@H](N)[C@H](O)c1ccc(Cl)cc1	4240140	LTOCGMHUCZEAMG-MUWHJKNJSA-N	185.654	1.721	0	50	ADAA	
CCOC(=O)[C@H](CC)n1cc(C)cn1	12398498	RYZXOZWWEVSPNZ-VIFPVBQESA-N	196.250	1.706	0	50	ADAA	
O=C(O)C[C@@H]1OCCc2ccccc21	16849611	CTZWEXAQFFYMQD-JTQLQIEISA-N	192.214	1.775	0	50	ADAA	in-vitro
NCCCn1ncc2ccccc21	19088836	QGWLKJMMXIXRQU-UHFFFAOYSA-N	175.235	1.385	0	50	ADAA	in-vitro
CCCCCN(C)CCC(=O)O	21999914	YWSCUVIPKSJBRU-UHFFFAOYSA-N	173.256	1.583	0	50	ADAA	in-vitro
c1ccc(OC[C@H]2CCCN2)cc1	26379927	CVINTVJDIQIIGZ-SNVBAGLBSA-N	177.247	1.817	0	50	ADAA	in-vitro
Nc1nc(-c2cccnc2)ns1	29406413	DZQRFUXSKCTOTP-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	in-vitro
Nc1ccc2ncc(C(=O)O)cc2c1	39083402	PGDNKBDGDCLWKF-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
C[C@@H](CN)CNCc1ccccc1	44069176	RICFCTFKNQIVMT-JTQLQIEISA-N	178.279	1.371	0	50	ADAA	in-vitro
Cc1ccc(CN)c(Cl)n1	44248653	SIMNNLTYHOJPST-UHFFFAOYSA-N	156.616	1.502	0	50	ADAA	in-vitro
OCC[C@]1(c2ccccc2)CCNC1	49587175	JBGZJQULYGMJGT-GFCCVEGCSA-N	191.274	1.300	0	50	ADAA	
O[C@@H]([C@@H]1CCCOC1)C(F)(F)F	82581924	SHAJQTRIUSHNPO-RITPCOANSA-N	184.157	1.336	0	50	ADAA	in-vitro
Cc1cc(N)c(C)nc1Cl	95836360	PBDZIBJFODUOCG-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	
COCC1(CO)CCCC1	157448035	SNIUMKCBHCJLHX-UHFFFAOYSA-N	144.214	1.186	0	50	ADAA	
O[C@@H](C[C@H]1CCCCN1)C(F)(F)F	221446903	USOQJQHIUVDDDC-RQJHMYQMSA-N	197.200	1.442	0	50	ADAA	
CC(C)C1=NO[C@](C)(C(=O)O)C1	226083230	BYKCWLHHWBGFMT-QMMMGPOBSA-N	171.196	1.262	0	50	ADAA	
COC(=O)c1c(F)ccc(O)c1C=O	238326829	XXUPGJLOGOKKGB-UHFFFAOYSA-N	198.149	1.130	0	50	ADAA	
Cc1nccn1Cn1cc(Cl)cn1	585118925	IPAKNAQPHDOIKW-UHFFFAOYSA-N	196.641	1.547	0	50	ADAA	
COC(=O)c1ccccc1NC(C)=O	144268	UYQKZKVNYKOXHG-UHFFFAOYSA-N	193.202	1.432	0	50	ADAA	endogenous,in-man
C[C@H]1SC2(CCCCC2)NC1=O	289628	GOIMKVZSSCCBPG-SSDOTTSWSA-N	185.292	1.898	0	50	ADAA	
O=C1C[C@@H](c2ccc(F)cc2)CN1	367037	JIQYWLZCHCBUSG-MRVPVSSYSA-N	179.194	1.429	0	50	ADAA	in-vitro
OC[C@@H]1C2CCC(CC2)[C@H]1CO	390864	CPIZOXNOIVZVGA-YDYPAMBWSA-N	170.252	1.023	0	50	ADAA	
CCCCn1cnc2c(N)ncnc21	1562338	BKXMJMZKKNIYRD-UHFFFAOYSA-N	191.238	1.209	0	50	ADAA	in-vivo
CCCOC(=O)c1ccc(N)cc1	1602736	NBFQYHKHPBMJJV-UHFFFAOYSA-N	179.219	1.836	0	50	ADAA	in-man
Nc1snc2ncccc12	1669068	CWHHXMGQVKAHRX-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	
CSc1ccc([C@H](N)C(=O)O)cc1	2582460	ZWKWPONGVMNKOM-QMMMGPOBSA-N	197.259	1.493	0	50	ADAA	in-vitro
Nc1nc(=S)[nH]c2sccc12	3888971	HEDDJCBSSBXDKX-UHFFFAOYSA-N	183.261	1.936	0	50	ADAA	
Cc1ccc(NC(=O)CN)cc1C	4201707	LKSCZNWJQXCZGK-UHFFFAOYSA-N	178.235	1.201	0	50	ADAA	
CCOC(OCC)n1ccnc1	13229557	NNQBAGFIYBBAFL-UHFFFAOYSA-N	170.212	1.412	0	50	ADAA	in-vitro
CN1CC=C(c2cccc(N)c2)CC1	33487548	XXFOMXBPZIXRAX-UHFFFAOYSA-N	188.274	1.988	0	50	ADAA	in-vitro
O=Cc1cccc2nc[nH]c12	35569648	UNGJRTXGRUDJGM-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
COC(=O)C[C@H](C)N1CCCCC1	35751680	RFKOTZLJKQYWFL-VIFPVBQESA-N	185.267	1.424	0	50	ADAA	
CCc1nc(N)cc(Cl)n1	40448326	UNSVPHMKJQIBCH-UHFFFAOYSA-N	157.604	1.275	0	50	ADAA	in-vitro
C[C@@H](O)C1=CCCCO1	43198797	XGSNBVVNQSUQIS-ZCFIWIBFSA-N	128.171	1.062	0	50	ADAA	
CC(C)(C)OC(=O)N1C=COCC1	67796544	GKUQKQQLAZLMFX-UHFFFAOYSA-N	185.223	1.725	0	50	ADAA	in-vitro
CCN(CC)CCNNC1CCCC1	71773101	MYFRIEVHGZYNIQ-UHFFFAOYSA-N	199.342	1.365	0	50	ADAA	
O=C1[C@@H]2C[C@@H]2CN1Cc1ccccc1	85224234	ZSWYHQBTOWUEBA-GHMZBOCLSA-N	187.242	1.665	0	50	ADAA	in-vitro
CC1CN(C(=O)Nc2ccccn2)C1	170597264	MCGDVMHCNFEVBK-UHFFFAOYSA-N	191.234	1.565	0	50	ADAA	
Nc1ccnc(C(F)F)c1	213623852	FLIYJBILJRGCLE-UHFFFAOYSA-N	144.124	1.601	0	50	ADAA	
O=Cc1cc(OC(F)F)cc(F)n1	263623735	KGKSRIIWFJTIKA-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
CN1C[C@@H]2[C@H]3CC[C@@H]([C@@H](CN)C3)[C@H]2C1	601012550	KAUYATWEDCMQNH-RNWYCLNJSA-N	194.322	1.169	0	50	ADAA	
COc1cccc(/C=C/C(=O)O)c1	74801	LZPNXAULYJPXEH-AATRIKPKSA-N	178.187	1.793	0	50	ADAA	biogenic,in-vitro
CCOC(=O)c1ccco1	164474	NHXSTXWKZVAVOQ-UHFFFAOYSA-N	140.138	1.456	0	50	ADAA	in-man
CC(=O)Oc1ccccc1	388064	IPBVNPXQWQGGJP-UHFFFAOYSA-N	136.150	1.612	0	50	ADAA	endogenous,in-man
c1scc2c1OCCO2	403256	GKWLILHTTGWKLQ-UHFFFAOYSA-N	142.179	1.519	0	50	ADAA	in-vitro
Cc1ccc(C)c(CCN)c1	1688167	RNEFNTMBBIKOFO-UHFFFAOYSA-N	149.237	1.805	0	50	ADAA	in-vitro
CCCCN1CCC(=O)CC1	2164545	OCNWYKFGWLGNHZ-UHFFFAOYSA-N	155.241	1.451	0	50	ADAA	in-vitro
CC(=O)c1cc(O)cc(O)c1	2242686	WQXWIKCZNIGMAP-UHFFFAOYSA-N	152.149	1.300	0	50	ADAA	endogenous,in-man
Cc1cc(C)cc([C@H](N)CC(=O)O)c1	2387385	YBIJIOITROSVBG-SNVBAGLBSA-N	193.246	1.778	0	50	ADAA	
COc1ccc(C=O)cc1OC(C)=O	3136355	ZVPGTXJXZIXWGR-UHFFFAOYSA-N	194.186	1.433	0	50	ADAA	in-vitro
NCCCCC(=O)Nc1ccncc1	3163660	YVSICPISSDZLQE-UHFFFAOYSA-N	193.250	1.149	0	50	ADAA	
CC(C)N1CCC[C@H](CN)C1	4503361	FGNRRDAUWGLVRV-SECBINFHSA-N	156.273	1.066	0	50	ADAA	in-vitro
CC(C)c1nccn1[C@@H](C)C(=O)O	13426460	QMNCDROLDBBKDH-ZETCQYMHSA-N	182.223	1.652	0	50	ADAA	
Cc1cccc2c1OCCNC2=O	19851031	IGFBYMCFYARJRS-UHFFFAOYSA-N	177.203	1.117	0	50	ADAA	
O=C1c2ccccc2C2=NCCCN12	19865283	FBGOGHDRVWRWSS-UHFFFAOYSA-N	186.214	1.293	0	50	ADAA	
CC(C)c1ccc(C(=O)O)c(=O)n1C	29865964	JEXDNGUMCMJOBV-UHFFFAOYSA-N	195.218	1.207	0	50	ADAA	in-vitro
CC(C)c1ccc(N)nc1	39050142	GXSWKKZGLOYAPE-UHFFFAOYSA-N	136.198	1.787	0	50	ADAA	in-vitro
Cn1ncc2cc(F)ccc21	40448528	QJIIYLPAIKTQPH-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	
CC1(C)C[C@](O)(C(F)(F)F)C(=O)O1	64370240	MLXTZSCAFBJBMG-ZCFIWIBFSA-N	198.140	1.005	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCN[C@H](C)C1	73657616	TUNOZOLGUBFDSM-RKDXNWHRSA-N	185.267	1.328	0	50	ADAA	
CCn1nccc1Cl	95094213	ZFMLFYNXDPFJAK-UHFFFAOYSA-N	130.578	1.556	0	50	ADAA	in-vitro
Nc1cc(Cl)cc(F)c1C(=O)O	116069420	KEHJRQSZDZOFHU-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
COC(=O)[C@@H](C)P(=O)(OC)OC	137302554	STYUEUAAPQZSTL-RXMQYKEDSA-N	196.139	1.034	0	50	ADAA	in-vitro
O=[S@@](O)Cc1cccc(F)c1	138785577	BDHIEIJBAIYGBD-UHFFFAOYSA-N	174.196	1.547	0	50	ADAA	
O=Cc1c(F)ccc(Cl)c1O	212599135	WYROLXIYXHKNTO-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	
COc1cc(F)c(O)c(C=O)c1	238349273	XWAMHAHGMNMUJE-UHFFFAOYSA-N	170.139	1.352	0	50	ADAA	
OC[C@@H]1CC2(CCCCC2)CN1	258611306	VXGICHKWXGFYTG-VIFPVBQESA-N	169.268	1.291	0	50	ADAA	
O=[N+]([O-])C1=CCSCC1	261494099	PWSXELCMRMORKY-UHFFFAOYSA-N	145.183	1.284	0	50	ADAA	
O=C(O)[C@H]1Cc2ccccc2N1	133575	QNRXNRGSOJZINA-MRVPVSSYSA-N	163.176	1.108	0	50	ADAA	in-vitro
COc1cc(O)c(C=O)c(OC)c1	155425	FQRQWPNYJOFDLO-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	in-vitro
C[C@H](O)COCc1ccccc1	394064	KJBPYIUAQLPHJG-VIFPVBQESA-N	166.220	1.584	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccc1	896129	CCRCUPLGCSFEDV-BQYQJAHWSA-N	162.188	1.873	0	50	ADAA	in-vitro,metabolite
COC(=O)COc1cccc(C)c1	1470705	UAPSSYKQJMTSEB-UHFFFAOYSA-N	180.203	1.547	0	50	ADAA	
NC(=O)Nc1cccc(F)c1	2031132	OLVWURSZQFCLCZ-UHFFFAOYSA-N	154.144	1.316	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)Cc1cccc(F)c1	2385934	UVEHSQZQGJXLEV-VIFPVBQESA-N	197.209	1.170	0	50	ADAA	
Cc1ncc(Br)[nH]1	2529806	APLZLUYWLINBOZ-UHFFFAOYSA-N	161.002	1.481	0	50	ADAA	in-vitro
N[C@@H](CCO)c1cccc(Cl)c1	4089510	YQMOQQKIRFWPQL-VIFPVBQESA-N	185.654	1.722	0	50	ADAA	in-vitro
COc1ccc(CNC2CC2)cc1	4206859	QVRKRVOSGOVKPC-UHFFFAOYSA-N	177.247	1.947	0	50	ADAA	in-vitro
NC[C@@H]1CCN(Cc2ccco2)C1	11891252	MADYJBIEHBDZAH-VIFPVBQESA-N	180.251	1.060	0	50	ADAA	in-vitro
Cn1nccc1-c1cccc(N)c1	12370653	KEYWGUASUNFUCS-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	
CN(C)C1CC(C)(C)NC(C)(C)C1	19202645	LRAJIZNKBMCWJE-UHFFFAOYSA-N	184.327	1.857	0	50	ADAA	
Cc1cc(Cl)nc(C(=O)O)c1	21298968	IDIRHQNTRMGBPJ-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
CSCCCN(C)CCN(C)C	22044986	NKGMDZFPUOPHQU-UHFFFAOYSA-N	190.356	1.233	0	50	ADAA	
CCOC(=O)c1cc(Cl)n(C)n1	30677852	NZXVQPKDTOICGR-UHFFFAOYSA-N	188.614	1.250	0	50	ADAA	in-vitro
O=c1cc[nH]c2cc(O)ccc12	32627342	VJOPQSBUEFGOSD-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	
O=C(O)c1cnc2ccsc2c1	34211408	WEYMRIJRWNCSFV-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
CCOC(=O)CCc1cccc(O)c1	34496991	ZECGNJSXCCKHDX-UHFFFAOYSA-N	194.230	1.888	0	50	ADAA	in-vitro
CCc1ccc(C=O)[nH]1	37624295	DGWZGZSZVXVVPK-UHFFFAOYSA-N	123.155	1.390	0	50	ADAA	in-vitro
CC(=O)C[C@H]1CC[C@H](C)C1=O	45071435	UWUFHPCRNDIXRK-POYBYMJQSA-N	154.209	1.581	0	50	ADAA	
Nc1c(F)cncc1Br	59269028	AANCKJPIOOGVPS-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCC[C@]2(CCNC2)C1	83275617	NNLDDRMQJMPABN-SCZZXKLOSA-N	183.251	1.241	0	50	ADAA	
C[C@@H](N)c1ccn(-c2ccccc2)n1	158860721	COWDAISMBRJFEK-SECBINFHSA-N	187.246	1.892	0	50	ADAA	
Cc1c[nH]c2nccc(C(=O)O)c12	206023215	WJEWWFBHUOCCBF-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
Cc1cc(N)cnc1C(F)F	238454207	XREAQVAKWNCNCZ-UHFFFAOYSA-N	158.151	1.910	0	50	ADAA	
OCC(CO)C1CCC(F)(F)CC1	757191371	IXQLJOJDGVWRMG-UHFFFAOYSA-N	194.221	1.413	0	50	ADAA	
COc1cccc(OC)c1C=O	159701	WXSGQHKHUYTJNB-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	in-vitro
C[C@H]1CCCN(C2CCNCC2)C1	299464	HOMQMBUOTAUPAK-JTQLQIEISA-N	182.311	1.470	0	50	ADAA	in-vitro
Cc1ccccc1NCC(=O)O	390155	DYPOHVRBXIPFIK-UHFFFAOYSA-N	165.192	1.492	0	50	ADAA	in-vitro
COC(=O)C1CCCC1	406425	IIHIJFJSXPDTNO-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	in-vitro
CCCCCCN	1531059	BMVXCPBXGZKUPN-UHFFFAOYSA-N	101.193	1.525	0	50	ADAA	endogenous,in-man
CN(C)Cc1c[nH]c2ccc(N)cc12	2026790	LXCLCCAAPPKYBS-UHFFFAOYSA-N	189.262	1.812	0	50	ADAA	in-vitro
CC[C@@H](CCN)n1cc(Cl)cn1	12357764	AKLXSUBMIKATRY-QMMMGPOBSA-N	187.674	1.836	0	50	ADAA	
O=C(O)Cc1ccc(O)cc1F	14989428	YBHJEGWOCHZSGY-UHFFFAOYSA-N	170.139	1.158	0	50	ADAA	in-vitro
CC(C)CNC1CC1	19093176	QMRZIRCYXDFUCO-UHFFFAOYSA-N	113.204	1.394	0	50	ADAA	in-vitro
CC(=O)c1cc(C)on1	32501215	KYVXYWKQFCSMHL-UHFFFAOYSA-N	125.127	1.186	0	50	ADAA	in-vitro
COC(=O)[C@H](C)c1ccc(N)cc1	33506500	JSQLPIGKVBUMBF-SSDOTTSWSA-N	179.219	1.545	0	50	ADAA	in-vitro
c1ncc2c3c1CCCN3CCC2	34519071	VARHFUNXFXTFII-UHFFFAOYSA-N	174.247	1.780	0	50	ADAA	in-vitro
O=C1CCCC[C@@]12CCCO2	43214730	YOJIYPFKKGAVKW-SECBINFHSA-N	154.209	1.679	0	50	ADAA	
COc1ccc(N(C)C=O)cc1	44069465	AOXIKOMIXYQQLL-UHFFFAOYSA-N	165.192	1.288	0	50	ADAA	in-vitro
COC(=O)CCC(=O)c1cccs1	49811879	OGQYPEWQHTZIJI-UHFFFAOYSA-N	198.243	1.884	0	50	ADAA	
CCOC(=O)c1cnc2cc[nH]c2c1	79065273	NAJRZBFAOZOKDX-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CCCNC(=O)[C@H](N)c1ccccc1	95618930	YXBMGPJKBYDLAK-SNVBAGLBSA-N	192.262	1.213	0	50	ADAA	
O=C(O)C1[C@H]2CC(F)(F)C[C@H]12	100674909	UHCURIODBIIVRJ-IMJSIDKUSA-N	162.135	1.362	0	50	ADAA	in-vitro
CC1(C)C[C@@H](CN)C(C)(C)N1[O]	101967077	MMNYKXJVNIIIEG-ZETCQYMHSA-N	171.264	1.170	0	50	ADAA	
C[C@]12CNCC[C@@H]1C2(F)F	110246767	HHJXUWXELJIINZ-WDSKDSINSA-N	147.168	1.251	0	50	ADAA	
OCc1ccc(OC(F)F)c(F)c1	199523391	CORPQEYNJLSPOG-UHFFFAOYSA-N	192.136	1.919	0	50	ADAA	in-vitro
COc1nccc(Cl)c1F	238425530	PMPLTXHASQXTKL-UHFFFAOYSA-N	161.563	1.883	0	50	ADAA	
C[C@H](O)c1noc2c1C(=O)CCC2	521402102	VIPUTPWOOUIVET-YFKPBYRVSA-N	181.191	1.247	0	50	ADAA	
CNCC(C)(C)C(F)(F)F	575478804	APMUPLSNJSLSGR-UHFFFAOYSA-N	155.163	1.794	0	50	ADAA	
NC1(c2noc(C3CCC3)n2)CC1	642830840	DGEUXUCVVJSDQS-UHFFFAOYSA-N	179.223	1.285	0	50	ADAA	
CC(C)(C)[C@]1(C(=O)O)CCNC1	1775955196	DPSBPVYEBMGBQL-SECBINFHSA-N	171.240	1.097	0	50	ADAA	
CC(=O)Nc1c(C)nn(C(C)=O)c1C	39904	QFRRIQDMXQWFKM-UHFFFAOYSA-N	195.222	1.118	0	50	ADAA	
CC(C)[C@@H](N)C(=O)OC(C)(C)C	156862	RJBVJBGFJIHJSZ-SSDOTTSWSA-N	173.256	1.311	0	50	ADAA	biogenic
O=C1CCC[C@@H]1c1ccccn1	164965	QCZFQABYDNWRHN-MRVPVSSYSA-N	161.204	1.918	0	50	ADAA	
COc1ccccn1	391193	IWTFOFMTUOBLHG-UHFFFAOYSA-N	109.128	1.090	0	50	ADAA	in-vitro
CC(=O)c1ccc(NCCO)cc1	1691640	UTFWDAGLPYYPIN-UHFFFAOYSA-N	179.219	1.293	0	50	ADAA	
O=Cc1ccc(F)cc1F	2004034	WCGPCBACLBHDCI-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
O=C(O)CSCCc1ccccn1	2495397	AXZGRWHZPFHEOQ-UHFFFAOYSA-N	197.259	1.442	0	50	ADAA	
CCC[C@@H](O)[C@@H](CC)CO	3860446	RWLALWYNXFYRGW-JGVFFNPUSA-N	146.230	1.166	0	50	ADAA	in-man
Cn1c(C(=O)O)cc2sccc21	4271679	TZHAUWSWUZWKLK-UHFFFAOYSA-N	181.216	1.938	0	50	ADAA	in-vitro
Cn1cnc2cc(C(=O)O)ccc21	4343361	KAJLCBKTWRUQOI-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
C[C@@H]1CC[C@H](N2CCC[C@H](CO)C2)C1	5092897	HHZLAGZIXNRKKI-WOPDTQHZSA-N	197.322	1.879	0	50	ADAA	
O=C(Cn1ccnc1)c1ccccc1	14945919	CVJNXVLQSKPUGP-UHFFFAOYSA-N	186.214	1.766	0	50	ADAA	in-vitro
COC(=O)[C@H](N)c1ccc(Cl)cc1	20246692	WEWZTDMEYWXSRG-MRVPVSSYSA-N	199.637	1.513	0	50	ADAA	biogenic,in-vitro
COC(=O)Cn1c(C)ccc1C	20447574	UVBXXMJPMRHURY-UHFFFAOYSA-N	167.208	1.278	0	50	ADAA	
COC(=O)c1cc(O)cc(Cl)c1	34583244	AUILWNSXFXPDID-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
Fc1ccc([C@H]2CNCCO2)cc1F	37405089	VPRWAYIZWAKYTD-SNVBAGLBSA-N	199.200	1.626	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CC1(C)C	39117642	QFTQPFAIVFBZJO-YFKPBYRVSA-N	128.171	1.206	0	50	ADAA	in-vitro
Cc1ccc(-c2ccnc(NN)n2)o1	81947196	GTZDLRYHECMOKK-UHFFFAOYSA-N	190.206	1.331	0	50	ADAA	
NNc1cc(Br)ccn1	82046547	JNOVZPGBPRDTHN-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@H]1CCC1=O	95725486	XLCYHPABMXGUFH-LURJTMIESA-N	185.223	1.243	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCCCC(C)(C)C1=O	168039288	HAAQXBYJIKIBOX-MRVPVSSYSA-N	198.262	1.945	0	50	ADAA	
CS(=O)(=O)c1cscc1C#N	202827950	KZFYRZNEKFADRL-UHFFFAOYSA-N	187.245	1.023	0	50	ADAA	
COC(=O)/C=C/c1cccc(C)n1	216433663	RERVJXIHGQMDCR-VOTSOKGWSA-N	177.203	1.576	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCN[C@H]2CCCC[C@H]21	229990306	SHFBAWQUGPGEAL-OUAUKWLOSA-N	197.278	1.470	0	50	ADAA	
OCC1(CC(F)F)CCNCC1	693995739	SCMNGUQXWYCOSE-UHFFFAOYSA-N	179.210	1.004	0	50	ADAA	
O=C(O)C[C@]12CCCC[C@H]1NCCC2	1775955249	LBOFJOJILNULTI-MWLCHTKSSA-N	197.278	1.774	0	50	ADAA	
C[C@@H](CC(=O)O)[C@@H]1CCCO1	291738	BRDOSYLBBARPLO-BQBZGAKWSA-N	158.197	1.276	0	50	ADAA	biogenic
COC(=O)c1cccc(O)c1	388757	YKUCHDXIBAQWSF-UHFFFAOYSA-N	152.149	1.179	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@H](O)CCc1ccccc1	395615	JNJCEALGCZSIGB-SECBINFHSA-N	180.203	1.065	0	50	ADAA	in-vitro
COc1ccc(NC=O)c(C)c1	396402	BZISSEBFTTWALG-UHFFFAOYSA-N	165.192	1.572	0	50	ADAA	
CCC[C@H](O)[C@H](CC)CO	404395	RWLALWYNXFYRGW-SFYZADRCSA-N	146.230	1.166	0	50	ADAA	in-man
Cc1ccc(CN)cc1	1680684	HMTSWYPNXFHGEP-UHFFFAOYSA-N	121.183	1.454	0	50	ADAA	in-vitro
C[C@@H](OCc1ccccc1)C(=O)O	2044339	XWAVPOFYNPXXEL-MRVPVSSYSA-N	180.203	1.676	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)Cc1ccc(F)cc1	2385936	MWAZHPYPJNEKID-VIFPVBQESA-N	197.209	1.170	0	50	ADAA	in-vitro
O=Cc1ccccc1-n1cncn1	2509218	IUOWYKORVDKYFG-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
FC(F)(F)c1ccnc(S)n1	2573087	HDGJASCXBNRLGA-UHFFFAOYSA-N	180.154	1.784	0	50	ADAA	in-vitro
CCCCN1CCCC1=O	4786779	BNXZHVUCNYMNOS-UHFFFAOYSA-N	141.214	1.409	0	50	ADAA	in-vitro
CCNCc1noc(CC(C)C)n1	19090782	DXTPMUYJHKFJHL-UHFFFAOYSA-N	183.255	1.378	0	50	ADAA	in-vitro
CCOC(=O)CCN(C)C(C)C	35269487	VQJJKSUALOTQTL-UHFFFAOYSA-N	173.256	1.280	0	50	ADAA	
Nc1cc(C(=O)O)c(Cl)cc1F	38843963	GANBUJGJERTPPV-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	
CCC[C@H](C)OC(=O)CC(C)=O	139269274	WWEDSTVSBCEXAD-QMMMGPOBSA-N	172.224	1.697	0	50	ADAA	
COC(=O)c1csc(S)n1	166826097	IBEZFQXSZFDKNX-UHFFFAOYSA-N	175.234	1.218	0	50	ADAA	in-vitro
O=C1CCc2cc(F)cc(O)c21	238698523	XDVHRLGAPOXZHP-UHFFFAOYSA-N	166.151	1.660	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@]1(C)C(C)C	307487448	CPAIBPJCQLQKII-WPRPVWTQSA-N	167.252	1.723	0	50	ADAA	
N[C@H](CC1CCCC1)C(=O)NC1CC1	308485010	MZKFMPPZIIXGEN-SNVBAGLBSA-N	196.294	1.173	0	50	ADAA	
C[C@H]1CCC(=O)C[C@@H]1N(C)C	725358716	AXVPMSJWLMFBHU-CBAPKCEASA-N	155.241	1.306	0	50	ADAA	
O=Cc1ccnn1[C@H]1CC1(F)F	1535639513	JLNXHLZUSAGGHI-LURJTMIESA-N	172.134	1.276	0	50	ADAA	
Cc1cc(C)c(C(N)=O)c(C)c1	42425	QQAUZRKAWHZNCH-UHFFFAOYSA-N	163.220	1.711	0	50	ADAA	
CNCc1cccs1	64945	TTXJMSRLGMWEJZ-UHFFFAOYSA-N	127.212	1.468	0	50	ADAA	in-vitro
Cc1cccc2c(O)noc12	163160	JUNCQBPTXAQOSA-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	in-vitro
Cc1ccc(F)cn1	2384095	LXAHHHIGZXPRKQ-UHFFFAOYSA-N	111.119	1.529	0	50	ADAA	
Nc1ccc(C2CCNCC2)cc1	2509350	NRVYHSVBQNFNAX-UHFFFAOYSA-N	176.263	1.736	0	50	ADAA	in-vitro
COc1cc(F)ccc1C=O	2512533	PTKRQIRPNNIORO-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
COc1cc2c(cc1O)CCN[C@@H]2C	3683318	YTPRLBGPGZHUPD-SSDOTTSWSA-N	193.246	1.608	0	50	ADAA	biogenic,in-vitro
NNc1ccc(Cl)cn1	8729997	UXJYFOOFLZGBEK-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
Cc1ccc(CC(=O)NC2CC2)cc1	12919954	LCCALKMJMJVVAE-UHFFFAOYSA-N	189.258	1.816	0	50	ADAA	
COc1ccc2cc[nH]c2n1	14984905	LNEHZEFKSUBWTA-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
CCCOc1cccc(CO)c1	19094386	ZEZXJXHYTCWXCZ-UHFFFAOYSA-N	166.220	1.968	0	50	ADAA	in-vitro
O=C1CCC[C@@]2(CCCCO2)O1	43199036	KMOQLHGUFCZYHR-SECBINFHSA-N	170.208	1.610	0	50	ADAA	
NCCC1CCC2(CC1)OCCO2	72482124	SSPKQTFXNGPRNV-UHFFFAOYSA-N	185.267	1.269	0	50	ADAA	in-vitro
NC(=O)c1cc(O)ccc1Cl	95723664	ZWIJNHPNOWLALN-UHFFFAOYSA-N	171.583	1.145	0	50	ADAA	
FC1(F)C[C@H]2CN[C@H]1C2	100134205	MCNXKBJSQXDOCG-WHFBIAKZSA-N	133.141	1.004	0	50	ADAA	
CCOC(=O)c1nc(C=O)sc1C	143037458	ZUVHCPZEVTYYNR-UHFFFAOYSA-N	199.231	1.441	0	50	ADAA	in-vitro
CCC(=O)c1nc(C(=O)O)cs1	201172678	QRYKLYRHEMJTOF-UHFFFAOYSA-N	185.204	1.434	0	50	ADAA	
C[C@H](O)C1CC(F)(F)C1	258522908	MOJVSYLIEDZMHB-BYPYZUCNSA-N	136.141	1.413	0	50	ADAA	in-vitro
OC[C@H]1[C@H]2CCC=CCC[C@@H]12	258834074	NXQRWDARQUYASW-ILWJIGKKSA-N	152.237	1.971	0	50	ADAA	
CCCOc1ccc(O)c(F)n1	261493962	MSXDZCYRYOTVAR-UHFFFAOYSA-N	171.171	1.715	0	50	ADAA	
Fc1cnc(NC[C@H]2CC23CC3)nc1	334970301	TYWFKWZHXFGQKI-SSDOTTSWSA-N	193.225	1.828	0	50	ADAA	
COC(=O)C1CCC2(CC1)CC(N)C2	1772716070	NDCVHDMVWLFCLY-UHFFFAOYSA-N	197.278	1.457	0	50	ADAA	
COc1cc(/C=C/C(=O)O)ccc1O	58258	KSEBMYQBYZTDHS-HWKANZROSA-N	194.186	1.499	0	50	ADAA	endogenous,in-man
O=C(O)c1cccc(F)c1	157326	MXNBDFWNYRNIBH-UHFFFAOYSA-N	140.113	1.524	0	50	ADAA	in-vitro
Cc1ccc(N)c(O)c1	388270	HCPJEHJGFKWRFM-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
CC(C)(C)C(=O)NCc1ccco1	389984	UJDVDJGLVYJPQL-UHFFFAOYSA-N	181.235	1.942	0	50	ADAA	
NCC1CCCCC1	901180	AVKNGPAMCBSNSO-UHFFFAOYSA-N	113.204	1.525	0	50	ADAA	in-vivo
CCCCCNC	2390167	UOIWOHLIGKIYFE-UHFFFAOYSA-N	101.193	1.396	0	50	ADAA	in-vitro
CCOP(=O)(OCC)C(C)=O	2560579	YOHJPFQGGNEGSE-UHFFFAOYSA-N	180.140	1.799	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CC(=O)O)cc1C	2582510	OMZFHHOURLYJMF-SNVBAGLBSA-N	193.246	1.778	0	50	ADAA	
C[C@@H](N)c1ccc(F)cc1F	3423946	VBPKWFKAYDHOQW-RXMQYKEDSA-N	157.163	1.985	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CCN1	4416146	QOZOFODNIBQPGN-RQJHMYQMSA-N	113.204	1.394	0	50	ADAA	in-vitro
O=C1CCCSC1	5133379	ATAMXDLUUTYFKT-UHFFFAOYSA-N	116.185	1.083	0	50	ADAA	in-vitro
O=c1/c(=N\O)c2cccc3cccc1c32	5514389	CALLKFAYYAULSN-QBFSEMIESA-N	197.193	1.519	0	50	ADAA	
CCOC(=O)[C@H]1CC=CCC1	5650630	BYNLHLLOIZDKIC-QMMMGPOBSA-N	154.209	1.906	0	50	ADAA	
O=c1[nH]ccc2c(O)cccc12	8616043	LFUJIPVWTMGYDG-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	in-vitro
Nc1cc(C(F)(F)F)ncn1	8764206	FIAIKJQZLXLGCR-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	
O=C(O)c1ccn(CC(F)(F)F)n1	12355444	OJXAMYQOVDVCHO-UHFFFAOYSA-N	194.112	1.144	0	50	ADAA	in-vitro
NCc1cccc(-c2ncccn2)c1	12370559	MXSXDKVANPZCBQ-UHFFFAOYSA-N	185.230	1.602	0	50	ADAA	in-vitro
O=C(O)C[C@H]1C(=O)Nc2ccccc21	13480131	ILGMGHZPXRDCCS-SSDOTTSWSA-N	191.186	1.197	0	50	ADAA	endogenous,in-man
O=Cc1cc2ccccc2[nH]c1=O	18077215	VWHKEYXRRNSJTN-UHFFFAOYSA-N	173.171	1.341	0	50	ADAA	biogenic,in-vitro
Nc1cncc(C2CC2)c1	18899185	IOCFAKAQESPBGT-UHFFFAOYSA-N	134.182	1.541	0	50	ADAA	
CC(C)C[C@@H]1CCNC1	19090915	HIYDGLLISXSAIC-QMMMGPOBSA-N	127.231	1.642	0	50	ADAA	in-vitro
Cc1ncc(Cl)cc1C(=O)O	26506934	DXQDHJSBBMMJOY-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	
O=C(O)[C@@H]1NCC[C@H]2CCCC[C@H]21	34118376	VVWUWTAURHNLGY-IWSPIJDZSA-N	183.251	1.239	0	50	ADAA	
COC(=O)c1cc(N)c(C)s1	48671139	ZTTXAKCLKGBDIR-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	in-vitro
CC(C)(N)C(=O)c1ccccc1	58327384	VCYOVIPBNXUODX-UHFFFAOYSA-N	163.220	1.607	0	50	ADAA	
CCNC(=O)COc1ccccc1F	65365658	UTSBVWHBTAVSOV-UHFFFAOYSA-N	197.209	1.341	0	50	ADAA	
C[C@H](O)c1cccc(-n2ccnc2)c1	65455256	QROSBXMPMCZHDF-VIFPVBQESA-N	188.230	1.926	0	50	ADAA	
Cc1ccc(F)c(N)n1	82835967	FPJIQRVLVUQHFL-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Nc1cc(C(F)(F)F)n[nH]1	95093505	WVORIWCOSAWJJE-UHFFFAOYSA-N	151.091	1.011	0	50	ADAA	
COCc1cc(C(=O)O)cs1	206152868	NCIOVMSAHCWJRO-UHFFFAOYSA-N	172.205	1.593	0	50	ADAA	
CCOC(=O)c1scnc1C=O	216636583	DEJTUYUMZSPGCM-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	in-vitro
CCCCc1ccc(N)nn1	218583251	ZDRLUFCIIWDIGH-UHFFFAOYSA-N	151.213	1.401	0	50	ADAA	
CCOC(=O)CCc1ncccc1F	238273700	YQIGTCFQZVNVEH-UHFFFAOYSA-N	197.209	1.716	0	50	ADAA	
CO[C@H]1C[C@H](CN)C1(C)C	1772716065	NANDLRXIIVXTLV-RQJHMYQMSA-N	143.230	1.006	0	50	ADAA	
C/C=C/C=C/C(=O)OC[C@H](N)C(C)C	2332926191	VNHIQXVVVTZHBT-KPMJTYEXSA-N	197.278	1.645	0	50	ADAA	
COC(=O)CCc1ccccc1O	153017	YHXYRISRGHSPNV-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	
CNCc1ccc(OC)cc1	161978	AIJFPNKGGAPZFJ-UHFFFAOYSA-N	151.209	1.415	0	50	ADAA	in-vitro
CO[C@H]1CCCCO1	389632	XTDKZSUYCXHXJM-ZCFIWIBFSA-N	116.160	1.159	0	50	ADAA	in-vitro
CN1CCC[C@H]1c1ccc[nH]c1=O	518825	HEPGBMFRBFJBBJ-VIFPVBQESA-N	178.235	1.142	0	50	ADAA	
OCCSCc1ccccc1	1596258	ANMHSIXPUAKNLM-UHFFFAOYSA-N	168.261	1.912	0	50	ADAA	in-vitro
CN(C)C(=O)c1cc2ccccc2[nH]1	1598848	AYVIZFVTRRWODF-UHFFFAOYSA-N	188.230	1.870	0	50	ADAA	in-vitro
C[n+]1cccc(Br)c1	3165127	HETQOWPCHKBEFO-UHFFFAOYSA-N	173.033	1.274	0	50	ADAA	
Cn1nc(C(=O)O)cc1C(F)(F)F	4294603	QMIUBFUPVMQMRE-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	in-vitro
C[C@@H](N)Cc1ccc(N(C)C)cc1	4414699	RWZBJXQDQJZOLY-SECBINFHSA-N	178.279	1.642	0	50	ADAA	in-vitro
Nc1[nH]ncc1-c1ccc(F)cc1	6737397	SIXWIUJQBBANGK-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
O=c1[nH]ncc(Cl)c1Cl	8612671	VJWXIRQLLGYIDI-UHFFFAOYSA-N	164.979	1.077	0	50	ADAA	in-vitro
Nc1cc(-c2cccc(F)c2)n[nH]1	13483213	JWISUMPCIIZLHQ-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	in-vitro
COC(=O)CCc1ccccc1OC	14504750	BJDNTBIPIZYXPN-UHFFFAOYSA-N	194.230	1.801	0	50	ADAA	in-vitro
O=C(NC1CCCC1)C1CCNCC1	15416807	ZXWVWQFBCSZTHB-UHFFFAOYSA-N	196.294	1.045	0	50	ADAA	
COC(=O)OCC(F)(F)C(F)F	15443006	LDTVHHNIXCBROE-UHFFFAOYSA-N	190.092	1.670	0	50	ADAA	in-vitro
Cc1cc(N)ncc1Br	19015120	JDNCMHOKWINDKI-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CN[C@H](C)c1cccc(OC)c1	19088602	QZEPBVRIPQSJDG-MRVPVSSYSA-N	165.236	1.976	0	50	ADAA	in-vitro
Cc1c(F)ccc(C(=O)O)c1F	19616029	OCJDCFUHHBCTFI-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
CN(C)c1ccc(C=O)cc1F	20079174	FXAPINLZEXGHEZ-UHFFFAOYSA-N	167.183	1.704	0	50	ADAA	in-vitro
CC[C@H](N)C(F)(F)F	33935292	PKAILYMPWXXBJS-VKHMYHEASA-N	127.109	1.286	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1ccc(F)cc1	41609384	MWKQPIROPJSFRI-SSDOTTSWSA-N	181.210	1.616	0	50	ADAA	in-vitro
CCOC(=O)[C@H](F)C(C)(F)F	71772129	LQRLDUUHECJDES-BYPYZUCNSA-N	170.130	1.543	0	50	ADAA	
Fc1ccccc1CNC1COC1	76605041	JFTZECJZUHUDCA-UHFFFAOYSA-N	181.210	1.314	0	50	ADAA	
Clc1cnc2n[nH]nc2c1	77032035	NXXWBQZFDQGBPK-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	
COc1nc(Cl)nc(C)c1F	79066952	RWISDMQZKZXBIK-UHFFFAOYSA-N	176.578	1.586	0	50	ADAA	in-vitro
c1cn(CCC2CCNCC2)cn1	95081262	PPIJGGILSYOSSI-UHFFFAOYSA-N	179.267	1.273	0	50	ADAA	in-vitro
c1cn([C@@H]2CCNC2)c(C2CC2)n1	212015981	BRHUSGKGEZWYSB-SECBINFHSA-N	177.251	1.295	0	50	ADAA	
COC(=O)[C@H]1CCC2(CCNCC2)C1	215512222	CGSYSXILVDDIFG-VIFPVBQESA-N	197.278	1.329	0	50	ADAA	
COC(=O)N1[C@H]2[C@H](C)C=CC[C@H]21	216340917	PFCMXHBJWABSMZ-UUBZBTQISA-N	167.208	1.402	0	50	ADAA	
C1CCN([C@@H]2CC[C@@H]3CNC[C@@H]32)CC1	307711920	VNSBXTWZTXJDBC-GRYCIOLGSA-N	194.322	1.470	0	50	ADAA	
CCn1nc(C)c([S@](=O)O)c1C	675060503	AIIQXEBERLUEKQ-UHFFFAOYSA-N	188.252	1.100	0	50	ADAA	
COc1cc(C=CC(=O)O)ccc1O	1857524275	KSEBMYQBYZTDHS-UHFFFAOYSA-N	194.186	1.499	0	50	ADAA	
CCc1sc(N)nc1C(=O)OC	168173	GIAXMSUPTGGVFG-UHFFFAOYSA-N	186.236	1.074	0	50	ADAA	in-vitro
COc1ccc([C@@H]2CNC(=O)C2)cc1	243016	YDVYLFOSWUPISL-VIFPVBQESA-N	191.230	1.299	0	50	ADAA	in-vitro
O=C(O)c1ncccc1Cl	343396	XTMUXJBJCMRWPG-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	in-vitro
C1CC[C@H](OC[C@@H]2CCCO2)OC1	391943	XXNUDHUOMVIIFN-UWVGGRQHSA-N	186.251	1.709	0	50	ADAA	
O=C1CC[C@H]2CCCC[C@@]2(O)C1	393015	SZDWYASYOPNFRB-PSASIEDQSA-N	168.236	1.661	0	50	ADAA	
CNC(=O)Nc1ccccc1	395001	SQBHGDSDVWCPHN-UHFFFAOYSA-N	150.181	1.438	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]1c1ccccc1	1482197	AELCINSCMGFISI-DTWKUNHWSA-N	133.194	1.501	0	50	ADAA	fda
NCc1ccc2[nH]ccc2c1	2021900	UAYYSAPJTRVEQA-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCC=CO1	2048096	HXBSUCZDAYLJDO-ZETCQYMHSA-N	156.181	1.242	0	50	ADAA	in-vitro
CCCn1nc(C)c(CN)c1C	2538037	FBVYPJIXOJSHCX-UHFFFAOYSA-N	167.256	1.369	0	50	ADAA	
Nc1oncc1-c1ccccc1	3844483	HFTKSZSXETZARM-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
CCOc1ccccc1-n1cnnn1	15108623	FFBMLBMYMCAQFH-UHFFFAOYSA-N	190.206	1.061	0	50	ADAA	
CNc1cccnc1Cl	19801106	GAZKXXATBWGUHZ-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCN(c2ccccc2)C1	20357884	IOFLKIRLUFZCHR-VIFPVBQESA-N	191.230	1.598	0	50	ADAA	
Nc1cc(Cl)cc2c1OCC(=O)N2	30714984	LFQDPHSIICCBLE-UHFFFAOYSA-N	198.609	1.253	0	50	ADAA	in-vitro
O=C(O)c1ncc(-c2ccccc2)[nH]1	34559365	XEGRIDHWRFXXGL-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	
CC[C@H]1CCNC(=O)CC1	35359186	APUFXJFIQXSTFQ-SSDOTTSWSA-N	141.214	1.313	0	50	ADAA	in-vitro
COc1ccc(COC2CNC2)cc1	42770129	YJUVUYMZTANBRB-UHFFFAOYSA-N	193.246	1.184	0	50	ADAA	in-vitro
COc1ncc(N)cc1Cl	71864207	XSUGEKNUDFVPPO-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
OC1(c2ccc(F)cc2)COC1	84331356	NNHFJBKJNLSAKW-UHFFFAOYSA-N	168.167	1.044	0	50	ADAA	
Cc1c2ccc(CO)cc2nn1C	95707210	QHPXDCHWABIHKH-UHFFFAOYSA-N	176.219	1.374	0	50	ADAA	
C[C@@H]1CCCCN1c1cc(F)ncn1	149947236	XCYYIUMDKYIIDJ-MRVPVSSYSA-N	195.241	1.995	0	50	ADAA	
Cc1ccc(C(=O)O)c2nc(N)oc12	228902809	XGOVZUKVLPZFEZ-UHFFFAOYSA-N	192.174	1.417	0	50	ADAA	
CCC1(CNC2=NCCCCN2)CC1	521396961	WDSFQCAIKYAZFN-UHFFFAOYSA-N	195.310	1.506	0	50	ADAA	
C1CCN(CC2C[C@@H]3CNC[C@H]3C2)C1	601012567	NHFLHIXQDPNIAX-VXGBXAGGSA-N	194.322	1.328	0	50	ADAA	
CC(=O)N[C@@H](C)c1ccccc1	163991	PAVMRYVMZLANOQ-QMMMGPOBSA-N	163.220	1.884	0	50	ADAA	in-vitro
Nc1cc(=O)[nH]c(-c2ccccc2)n1	330557	PLBAPESPVBOCDW-UHFFFAOYSA-N	187.202	1.019	0	50	ADAA	in-vitro
Cc1cc(C)[n+]2cc(C)sc2n1	391040	NHFFSRHKNOZRES-UHFFFAOYSA-N	179.268	1.807	0	50	ADAA	
CC(=O)Oc1cccc(C(=O)O)c1	403231	NGMYCWFGNSXLMP-UHFFFAOYSA-N	180.159	1.310	0	50	ADAA	
CCC[C@H](O)[C@@H](CC)CO	404394	RWLALWYNXFYRGW-YUMQZZPRSA-N	146.230	1.166	0	50	ADAA	in-man
Cc1ccc(C(=N)N)cc1C	1437801	QQSRGYGYLVLMFU-UHFFFAOYSA-N	148.209	1.588	0	50	ADAA	in-vitro
NC[C@@H](O)c1ccc(Cl)cc1	2513178	QPHAZZJNYDEVHL-MRVPVSSYSA-N	171.627	1.332	0	50	ADAA	biogenic,in-vitro
Cc1nc(F)ccc1CO	2546097	OIRVHSIXTBFZRH-UHFFFAOYSA-N	141.145	1.021	0	50	ADAA	in-vitro
COc1cccc(F)c1CC(=O)O	2567365	SXCFMVORODAUBP-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
O=Cc1nc(Br)cs1	4198752	JDUXMFGFGCJNGO-UHFFFAOYSA-N	192.037	1.718	0	50	ADAA	in-vitro
CC[C@@H](Cc1ccccc1)NC(N)=O	5005412	GZHXWVYCJHBMBX-JTQLQIEISA-N	192.262	1.676	0	50	ADAA	
CNC[C@H]1Cc2ccccc2O1	5700640	XVGKHRKVBNBRDF-SECBINFHSA-N	163.220	1.210	0	50	ADAA	in-vitro
Cc1cc(C)n([C@H](C)C(=O)O)n1	8569600	VLJUREBBXZBMFQ-SSDOTTSWSA-N	168.196	1.146	0	50	ADAA	in-vitro
Cc1n[nH]c2cccc(O)c12	8730194	IORFQVZJHMWVSO-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	
NCc1cc(Br)cs1	11920630	XQRUUHBPUXOVPD-UHFFFAOYSA-N	192.081	1.969	0	50	ADAA	in-vitro
Cc1ccccc1N1CCCNCC1	12955389	YHUAEMGXOVDDIM-UHFFFAOYSA-N	190.290	1.795	0	50	ADAA	in-vitro
COc1cc(F)cc(CO)c1	16158697	AKNFFYDXPZERQS-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
CNc1ccc(F)cc1OC	16159545	XFBVWHXMTJVYSQ-UHFFFAOYSA-N	155.172	1.876	0	50	ADAA	in-vitro
Cc1nc(CN)nc2c1CCCC2	19088229	MDBOUHXUPNVKKN-UHFFFAOYSA-N	177.251	1.123	0	50	ADAA	
Cc1ccc(F)cc1NC(=O)[C@@H](C)N	19093207	LRLANKZFVCBTMO-SSDOTTSWSA-N	196.225	1.420	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)cc1C	20154683	OGYAVWKYDVBIMW-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
CCNc1nccc(Cl)n1	21303232	NLTLKKYLBRQLGL-UHFFFAOYSA-N	157.604	1.562	0	50	ADAA	
Cc1ccc2[nH]cc(C(=N)NO)c2c1	26895473	UCJXABGGKWKYDB-UHFFFAOYSA-N	189.218	1.780	0	50	ADAA	
O=C1NC[C@@H](COc2ccccc2)O1	34725792	FGGFJGCTPLMHDU-VIFPVBQESA-N	193.202	1.174	0	50	ADAA	
Nc1ccc(F)cc1C=O	34740972	SGCVNTNJULWFDC-UHFFFAOYSA-N	139.129	1.220	0	50	ADAA	in-vitro
O=Cc1ccc(-n2cncn2)cc1F	35635893	OCVNRSDLZVWHQY-UHFFFAOYSA-N	191.165	1.219	0	50	ADAA	in-vitro
O=C(O)C1CCC2(CC1)OCCO2	36404563	YMEMAALYLSKCLM-UHFFFAOYSA-N	186.207	1.004	0	50	ADAA	in-vitro
Cn1cc(Br)ccc1=O	38536921	HHVFVHIUOMMWRN-UHFFFAOYSA-N	188.024	1.148	0	50	ADAA	in-vitro
C[C@H](O)[C@@H](C)N1CCCCC1	40457247	ZLGJKFMVCXTIPS-BDAKNGLRSA-N	157.257	1.242	0	50	ADAA	in-vitro
COC(F)(F)C(F)C(F)(F)OC	64370214	QXFWMCWAGHYFKP-UHFFFAOYSA-N	194.099	1.803	0	50	ADAA	in-vitro
Cc1cc2[nH]ccc2cc1CN	74341842	OXMHQBSUKUWXIT-UHFFFAOYSA-N	160.220	1.935	0	50	ADAA	
Cc1cc(CO)cc(Cl)n1	95630753	YXPVCSWOMRFRCS-UHFFFAOYSA-N	157.600	1.536	0	50	ADAA	in-vitro
COC1(CC(=O)O)CCC1	95740497	VXTNKQXAIZLXRP-UHFFFAOYSA-N	144.170	1.030	0	50	ADAA	in-vitro
CC1(C)C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	104296521	RLAWQJCOJCGZAX-XSPKLOCKSA-N	190.242	1.603	0	50	ADAA	
O=Cc1ccncc1C(F)F	238560568	OQNDGYRQHATLAW-UHFFFAOYSA-N	157.119	1.832	0	50	ADAA	
O=P(=O)OP(=O)=O	242728172	YWEUIGNSBFLMFL-UHFFFAOYSA-N	141.943	1.179	0	50	ADAA	in-vitro
O=CO[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	254309544	OQWFGJSSTQRQQM-SAVGLBRCSA-N	180.247	1.984	0	50	ADAA	
FC1(F)C[C@H]1C1CCNCC1	409431257	IRVNQJLBRLCVKY-ZETCQYMHSA-N	161.195	1.641	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@H](C)O[C@@H]1C	686362194	OPCMMCZIURSEQB-YIZRAAEISA-N	183.251	1.102	0	50	ADAA	
CCC[C@@H](N)[C@@]1(O)COC(C)(C)C1	958528578	VKCNXAHXUDPCPT-SCZZXKLOSA-N	187.283	1.044	0	50	ADAA	
CC1(C)CCO[C@H](CC(=O)O)C1	1857783962	WCWRHTUYUVPENS-SSDOTTSWSA-N	172.224	1.666	0	50	ADAA	
OCc1cccnc1Cl	168331	HMPDWSBKPCOQDW-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
CC(C)C[C@H](C)N	1679558	UNBMPKNTYKDYCG-LURJTMIESA-N	101.193	1.380	0	50	ADAA	in-vitro
O=C1N[C@H]2c3ccccc3CC[C@@H]12	1711521	RVCIXYMGIRZTFA-ZJUUUORDSA-N	173.215	1.420	0	50	ADAA	
COc1ccc(C=O)c(O)c1OC	2146871	UIOMNPYQUBMBOJ-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	
CC(=O)c1cccc(N(C)C)c1	2522784	KYEMJVGXLJXCSM-UHFFFAOYSA-N	163.220	1.955	0	50	ADAA	in-vitro
Cc1nn(CCC(=O)O)cc1Cl	2549483	NJCZETDQHHEDMD-UHFFFAOYSA-N	188.614	1.320	0	50	ADAA	in-vitro
O=C(O)CN1CCc2ccccc2C1	4203019	OWPUZNHIPYJWIT-UHFFFAOYSA-N	191.230	1.129	0	50	ADAA	in-vitro
O=C(O)CCc1ccccc1C(=O)O	4683163	VEEXBQLWMFMATJ-UHFFFAOYSA-N	194.186	1.402	0	50	ADAA	in-vitro
Fc1cnc(Cl)nc1NC1CC1	4786578	QEMIWJUDZORNEP-UHFFFAOYSA-N	187.605	1.843	0	50	ADAA	
Cc1cnc([C@H](C)N)s1	11886720	NMRXZMUYJYMSDA-YFKPBYRVSA-N	142.227	1.471	0	50	ADAA	in-vitro
Cn1ccc(-c2ccc(CN)cc2)n1	12370174	ABWRSDPFKICMIH-UHFFFAOYSA-N	187.246	1.546	0	50	ADAA	
C[S@@](=N)(=O)c1ccccc1	12402895	YFYIDTVGWCYSEO-SNVBAGLBSA-N	155.222	1.722	0	50	ADAA	in-vitro
N[C@@H]1CCCC[C@H]1N1CCCCC1	19396519	QHFKXCGYRHKLNG-GHMZBOCLSA-N	182.311	1.742	0	50	ADAA	
Cc1ccc(F)c(C(=O)O)c1N	20362716	LQGPVQQUWJIZAH-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	
Cc1c[nH]c2cnccc12	26059901	MPCPRMCFZLOAGZ-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	
COC(=O)c1ccc2c(c1)C(=O)CC2	34180012	YDOOCAKREHMAEB-UHFFFAOYSA-N	190.198	1.602	0	50	ADAA	in-vitro
CNc1cnc(Br)cn1	38540606	GJVFQZGJWPCJSP-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	in-vitro
Cc1nc(N)sc1F	39134464	QBDZOLWTYRZKBV-UHFFFAOYSA-N	132.163	1.173	0	50	ADAA	in-vitro
C[C@H]1CCN[C@@H](C(F)(F)F)C1	60280110	WAZJVLNXDYCATL-NTSWFWBYSA-N	167.174	1.937	0	50	ADAA	
CCOC(=O)c1ccsc1C=O	95830078	QOSBAIIGYJFUQV-UHFFFAOYSA-N	184.216	1.737	0	50	ADAA	
O=C1C[C@H]2CC(C(=O)O)C[C@@H]2C1	95835640	GUZWCFVVOIQQDV-PHDIDXHHSA-N	168.192	1.076	0	50	ADAA	in-vitro
O=c1[nH]cc(C(F)(F)F)cc1O	115001786	OOFGZDCVYPUSBJ-UHFFFAOYSA-N	179.097	1.099	0	50	ADAA	
COC(=O)c1ccc(N(C)C)cc1O	139381359	RHFNNYRLZPAKCV-UHFFFAOYSA-N	195.218	1.245	0	50	ADAA	
Nc1cnc(-c2ccccc2O)cn1	148799568	KHFOFBKHLJZUAN-UHFFFAOYSA-N	187.202	1.431	0	50	ADAA	
CC(=O)C1(C)CCOCC1	149952584	SMABWJMSNURPPV-UHFFFAOYSA-N	142.198	1.392	0	50	ADAA	in-vitro
O=Cc1ccc(S)cc1F	238614493	HMOLBDXCAPWJIW-UHFFFAOYSA-N	156.181	1.927	0	50	ADAA	
C[C@@H]1C(=O)O[C@H]2C[C@H](C)CC=C21	257355154	NOSVNHVKMHWUAI-FJXKBIBVSA-N	166.220	1.904	0	50	ADAA	
C[C@@](O)(Cn1ccnc1)C(F)(F)F	307229112	KUXOMLCCSYOJRW-ZCFIWIBFSA-N	194.156	1.196	0	50	ADAA	
COC(=O)C12CC(C(F)(F)F)(C1)C2	307463673	CEFNOQOIGAEEFL-UHFFFAOYSA-N	194.152	1.892	0	50	ADAA	
OC1CCN(Cc2ccccc2)CC1	119568	BPPZXJZYCOETDA-UHFFFAOYSA-N	191.274	1.643	0	50	ADAA	in-vitro
COC(=O)c1ncc(C)s1	330656	RYIXYFPZODBRMO-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
Cc1ccn2c(CO)c(C)nc2c1	1400675	PFDTWSOHZOMIBM-UHFFFAOYSA-N	176.219	1.443	0	50	ADAA	
COC(=O)[C@H]1O[C@H]1c1ccccc1	1684703	HAFFKTJSQPQAPC-IUCAKERBSA-N	178.187	1.300	0	50	ADAA	in-vitro
Cc1cc(F)cc(C=O)c1O	2525759	FDUNAMXDKSETQT-UHFFFAOYSA-N	154.140	1.652	0	50	ADAA	in-vitro
CC(=O)Cc1cccc(C(=O)O)c1	2561211	PUKRMMAKVJOWIF-UHFFFAOYSA-N	178.187	1.516	0	50	ADAA	
c1ccc(C2OCCO2)cc1	2571426	LYINTWKRUWVLBA-UHFFFAOYSA-N	150.177	1.732	0	50	ADAA	
Nc1nnc(-c2cccs2)s1	2571726	DADKTCVAPDOGJQ-UHFFFAOYSA-N	183.261	1.849	0	50	ADAA	in-vitro
O=C([C@@H]1CCCCN1)N1CCCCC1	4287472	CABZQVAPYHYSCR-JTQLQIEISA-N	196.294	1.141	0	50	ADAA	
FC(F)(F)Cn1cccn1	12396097	DNHVFNDOHJKATM-UHFFFAOYSA-N	150.103	1.445	0	50	ADAA	in-vitro
Clc1ccc2c(c1)NCCNC2	12649243	PDJZJYRZZSOTMF-UHFFFAOYSA-N	182.654	1.855	0	50	ADAA	in-vitro
CCCc1cc(C(=O)OCC)n(C)n1	14985154	ZPSRHLWRTVNGSM-UHFFFAOYSA-N	196.250	1.549	0	50	ADAA	
COC(=O)CC[C@H]1CCCCN1	19090685	WNCDARXPYRSBAF-MRVPVSSYSA-N	171.240	1.082	0	50	ADAA	in-vitro
Nc1noc2ccc(F)cc12	33358877	MBKJAWUGNSKUIU-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	in-vitro
O=S1(=O)C=C(Cl)C(Cl)=C1	33756073	CIDAIMONSYOOGS-UHFFFAOYSA-N	185.031	1.575	0	50	ADAA	in-vitro
Nc1cc(C2CCNCC2)ccn1	44122006	GHSMUAABTWCKTQ-UHFFFAOYSA-N	177.251	1.131	0	50	ADAA	
CC(=O)OCc1ccc2c(n1)[C@H](C)C2	45027764	MSCSLLYWSWWABE-SSDOTTSWSA-N	191.230	1.804	0	50	ADAA	
CON(C)C(=O)C(C)(C)C	47219233	KUDRBYBWCRNGBJ-UHFFFAOYSA-N	145.202	1.052	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)Cc1ccncc1	87222833	ODMCVWPUMALJPO-UHFFFAOYSA-N	193.246	1.966	0	50	ADAA	in-vitro
Clc1cnn2ccnc2c1	95670856	FLCAFSOTMLXPPX-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	
O=C1[C@H]2CC[C@H]3C(=O)[C@H]4CC[C@@H]1[C@H]4[C@@H]23	101141742	LOBDTEAMNCFGCJ-UXAOAXNSSA-N	190.242	1.437	0	50	ADAA	
CC(C)(O)[C]1[CH][CH][CH][CH]1	103583563	BBJASWFZJSHPNL-UHFFFAOYSA-N	123.175	1.163	0	50	ADAA	
CCOc1ccc(C(C)=O)o1	116639084	KGTYDKLGVJZTQO-UHFFFAOYSA-N	154.165	1.881	0	50	ADAA	
CC[C@@H]1[C@H](C)CN[C@H]1C	216228076	GTDYINNWQOHUAH-GJMOJQLCSA-N	127.231	1.640	0	50	ADAA	
CC(C)(C)C[C@H](CC(=O)O)C(=O)O	225507689	XRSDVKXFCVCMKF-LURJTMIESA-N	188.223	1.598	0	50	ADAA	in-vitro
Cc1cccc(OC[C@H](C)O)n1	230535631	OKHNFXAPDWEGQA-QMMMGPOBSA-N	167.208	1.150	0	50	ADAA	
O=C(O)c1ccnc(OC2CC2)c1	238667745	LMHTVNNCOJTNRP-UHFFFAOYSA-N	179.175	1.321	0	50	ADAA	
CO[C@H]1C[C@H]2CC(=O)C[C@H]2C1	299805349	JUZGULRWIIOVOK-QMSLJYSESA-N	154.209	1.391	0	50	ADAA	
NC1CC2(CCC(CO)CC2)C1	1772716141	SFLUGFJDBMNJGD-UHFFFAOYSA-N	169.268	1.276	0	50	ADAA	
Cc1cc(C)[n+]2oc(C)cc2n1	80995	VVZCCKPOFNYEOQ-UHFFFAOYSA-N	163.200	1.339	0	50	ADAA	
Cc1nc(C(=O)O)cs1	158613	ZHDRDZMTEOIWSX-UHFFFAOYSA-N	143.167	1.150	0	50	ADAA	in-vitro
CCc1ccc(S(=O)(=O)O)cc1	1768007	BRIXOPDYGQCZFO-UHFFFAOYSA-N	186.232	1.496	0	50	ADAA	
C[C@@H]1Oc2ccccc2C[C@@H]1N(C)C	2014911	FDJAKSHVOONYHX-ONGXEEELSA-N	191.274	1.940	0	50	ADAA	in-man
Cc1cc(F)cc(CO)c1	2243218	NFWAPXBWQXGLFJ-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	
Cc1nccs1	2510297	VZWOXDYRBDIHMA-UHFFFAOYSA-N	99.158	1.452	0	50	ADAA	
c1ccc(O[C@H]2CCCNC2)nc1	2529111	SVZFUIWKOIHVGL-VIFPVBQESA-N	178.235	1.212	0	50	ADAA	
CNCc1ccc2c(c1)OCCO2	3888012	SAGRVQMJUPNRRB-UHFFFAOYSA-N	179.219	1.177	0	50	ADAA	in-vitro
C[C@@]1(CO)CC=CCC1	4578680	VIOBFIJCQJNINF-MRVPVSSYSA-N	126.199	1.725	0	50	ADAA	
C[C@@H](CNCc1ccccc1)C(=O)O	6487213	MHNYZRMMCUVHAA-VIFPVBQESA-N	193.246	1.497	0	50	ADAA	in-vitro
Cc1cc(N)c(Br)cn1	8698210	JZWNYHXYPFJLFX-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccccn1	14807022	MJXPDBFDHSMVNS-ZETCQYMHSA-N	136.198	1.362	0	50	ADAA	in-vitro
COc1cccc(CO)c1F	16159559	CXVBJFZOPGMFGV-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
CCc1ccccc1OC1CNC1	19091802	NJGYOWSWKXYISQ-UHFFFAOYSA-N	177.247	1.600	0	50	ADAA	in-vitro
Cc1cccc(CNCCN)c1	19732668	IDBLZFZHJHWCFG-UHFFFAOYSA-N	164.252	1.043	0	50	ADAA	
O[C@@H]1C=C(Br)CCC1	44628622	XJHMYRCTYQIWSO-LURJTMIESA-N	177.041	1.810	0	50	ADAA	
CC[C@H](C)N1CCCC1=O	44699781	FAAHNQAYWKTLFD-ZETCQYMHSA-N	141.214	1.407	0	50	ADAA	in-vitro
C[C@H]1C(=O)NC(=O)c2ccccc21	45068483	BGDGIJFKHZEBGN-ZCFIWIBFSA-N	175.187	1.060	0	50	ADAA	in-vitro
O=Cc1cc(Cl)cc(C(=O)O)c1	95764051	LWVHCYUHVMWJLJ-UHFFFAOYSA-N	184.578	1.851	0	50	ADAA	in-vitro
CCOC(=O)C1C[C@H]2C[C@@H]2C1	126548353	KJGNDKYUUHJMKE-RNFRBKRXSA-N	154.209	1.596	0	50	ADAA	in-vitro
Cc1ccccc1[C@H]1CNC[C@H]1N	211420101	OAYRXZQFIGUTCS-GHMZBOCLSA-N	176.263	1.009	0	50	ADAA	
CCc1occ(C)c1C(=O)O	215610031	DKUWFGIKJCXJEP-UHFFFAOYSA-N	154.165	1.849	0	50	ADAA	
O=C1NCC2(CC2)c2ccccc21	215811071	GEYULTDGKVFWAO-UHFFFAOYSA-N	173.215	1.462	0	50	ADAA	in-vitro
COc1cc(C)c(F)cc1N	234813385	RVMPNVUFBLORRJ-UHFFFAOYSA-N	155.172	1.725	0	50	ADAA	
Cc1c[nH]c2nccc(C=O)c12	238557802	WFCHXAGWURZGEM-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	
C[C@H](N)[C@]12CCCC[C@@H]1C2	257969774	IBGQFOMTASFTPY-DJLDLDEBSA-N	139.242	1.914	0	50	ADAA	in-vitro
FC1(F)CNCC[C@H]1N1CCCC1	306876994	DFUZOBULEGIJLU-MRVPVSSYSA-N	190.237	1.079	0	50	ADAA	
CN1CCC[C@]2(CCCNC2)C1	106618	HHIKCULWCMZQRO-JTQLQIEISA-N	168.284	1.082	0	50	ADAA	in-vitro
Nc1cccc2nsnc12	161237	DRLGIZIAMHIQHL-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
CCOC(=O)c1ccc[nH]1	165736	PAEYAKGINDQUCT-UHFFFAOYSA-N	139.154	1.191	0	50	ADAA	in-man
Oc1ccc2ccncc2c1	332571	WCRKBMABEPCYII-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
CCCC(C)(C)C(=O)O	388632	ZRYCZAWRXHAAPZ-UHFFFAOYSA-N	130.187	1.897	0	50	ADAA	in-vitro
N=C(N)c1cccc(Cl)c1	1438985	LURAKWQBMZORLL-UHFFFAOYSA-N	154.600	1.624	0	50	ADAA	in-vitro
O=C1OCc2cc(O)ccc21	1646620	QJEJYBQYGQJKSK-UHFFFAOYSA-N	150.133	1.063	0	50	ADAA	
Cc1cc(N)nc(Cl)n1	1756614	FBEIDYLEFVIOEY-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CCN(CCN)c1cccc(C)c1	1761733	FTMVEUXYYDLYFH-UHFFFAOYSA-N	178.279	1.780	0	50	ADAA	
CCc1nc(C)c(C)o1	1850395	LCYOFVYHDBWYSI-UHFFFAOYSA-N	125.171	1.854	0	50	ADAA	endogenous,in-man
CC(=O)CCCCCC(=O)O	2019337	OSAHCBHKCKPJGI-UHFFFAOYSA-N	158.197	1.611	0	50	ADAA	
O=C1CCN[C@@H]2CCCC[C@H]12	2751699	VZTBFFGJFFYFRT-JGVFFNPUSA-N	153.225	1.108	0	50	ADAA	in-vitro
O[C@H]1CCOc2ccccc21	3860966	MGSHXMOLUWTMGP-QMMMGPOBSA-N	150.177	1.503	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc([N+](=O)[O-])c1N	5930688	QTGYCJNEAUXQNV-UHFFFAOYSA-N	196.162	1.184	0	50	ADAA	
COC(=O)/C=C/c1cccc(O)c1	5996754	PKALKWFZXXGNJD-AATRIKPKSA-N	178.187	1.578	0	50	ADAA	in-vitro
Cc1cccc2nc[nH]c(=O)c12	8672877	PXDDCBOOHGDLBL-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
COC(=O)/C=C\c1ccncc1	12410293	LDVKAIRVYWBGHI-IHWYPQMZSA-N	163.176	1.268	0	50	ADAA	
CC1=NN(C(=N)S)C(C)(C)C1	13656088	GQAFTAYUUOBTRK-UHFFFAOYSA-N	171.269	1.711	0	50	ADAA	
CCOc1ccc(CNC(C)=O)cc1	13675131	UMKWBOPRARQLFL-UHFFFAOYSA-N	193.246	1.721	0	50	ADAA	
Fc1ccc(O[C@@H]2CCNC2)cc1	14632216	YKPHNAHLNXEANR-SNVBAGLBSA-N	181.210	1.566	0	50	ADAA	in-vitro
C[C@H](N)C1=CCCCC1	19090999	DYOAYILVQKBJOT-ZETCQYMHSA-N	125.215	1.834	0	50	ADAA	
COc1ccc(S)cc1	19735099	NIFAOMSJMGEFTQ-UHFFFAOYSA-N	140.207	1.984	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1CCC[C@H](N)C1	19738627	MDFWHHAKFURWJC-BDAKNGLRSA-N	199.294	1.846	0	50	ADAA	
O=C(O)c1cccc2[nH]c(=O)ccc12	26507188	MYHZJFNXPLDYNN-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
C[C@@H]1NCC[C@]1(O)c1ccccc1	33610592	KYSHNBSPVIORLR-GXSJLCMTSA-N	177.247	1.256	0	50	ADAA	
Cc1c(F)ccc(CN)c1F	36533308	LPMVSOQQHWTDRH-UHFFFAOYSA-N	157.163	1.732	0	50	ADAA	
Cc1ccc2c[nH]c(=O)cc2c1	38537230	PHCMNLKEJZUTIQ-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
CCc1ccc(O)c(C(=O)OC)c1	38856457	UYQRNNVMBJNSFD-UHFFFAOYSA-N	180.203	1.741	0	50	ADAA	in-vitro
CCOC1=NCCCC1	38888424	WOZDKJXZGHBIPP-UHFFFAOYSA-N	127.187	1.605	0	50	ADAA	
COc1nc(C)cc(Cl)n1	39646262	ONOSIHCSUIEICE-UHFFFAOYSA-N	158.588	1.447	0	50	ADAA	in-vitro
Cc1cc(F)ccc1[C@H]1CNCCN1	44713514	DYANWVNTGDQHGY-LLVKDONJSA-N	194.253	1.368	0	50	ADAA	in-vitro
CC(C)[C@@]1(C)CNC(=O)C1	47218698	GFEZYKGTSSAURX-MRVPVSSYSA-N	141.214	1.169	0	50	ADAA	
COC(=O)[C@@H]1CCCN1CC1CC1	50050763	FCMAUENYMFNXBR-VIFPVBQESA-N	183.251	1.034	0	50	ADAA	
Cc1occc1S	100013729	RUYNUXHHUVUINQ-UHFFFAOYSA-N	114.169	1.877	0	50	ADAA	endogenous,in-man
CC1=C[C@H](C)[C@@H](CNCCO)[C@@H](C)C1	102673830	VOAIBLFABWQTSQ-SDDRHHMPSA-N	197.322	1.807	0	50	ADAA	
Cc1cc(C(F)(F)F)cc(CO)n1	149443055	IXQXKVJAILGPRQ-UHFFFAOYSA-N	191.152	1.901	0	50	ADAA	
O[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	216557207	HRWRJUVJOLBMST-WLRJLXCNSA-N	150.221	1.579	0	50	ADAA	
NCCn1nc(C2CC2)cc1C1CC1	225521076	ZQFZHEJHGUGFJC-UHFFFAOYSA-N	191.278	1.597	0	50	ADAA	
O=C(O)CC12CCC(CC1)OC2	1857781129	NDXJYEQRRQIZGC-UHFFFAOYSA-N	170.208	1.420	0	50	ADAA	
C[C@@H]1CC[C@H]2CN=C(N(C)C)N2C1	2325801822	XTPDWWHTOQKWNR-BDAKNGLRSA-N	181.283	1.018	0	50	ADAA	
C=Cn1cccc1C(=O)O	259238	QKMWGJRTHOVYTE-UHFFFAOYSA-N	137.138	1.287	0	50	ADAA	
O=C1CS[C@H](c2ccccc2)N1	296731	ZMOOFKQWPDBUEM-SECBINFHSA-N	179.244	1.548	0	50	ADAA	
CC(=O)CC(=O)N1CCC[C@@H](C)C1	1655673	IFEKQKFWZADYMY-MRVPVSSYSA-N	183.251	1.224	0	50	ADAA	in-vitro
CCC(=O)Nc1nccs1	1691272	SGQYBUJEJYXKCH-UHFFFAOYSA-N	156.210	1.492	0	50	ADAA	
COC(=O)c1ccc(C)cn1	1701251	GLXLMXAFURBIEZ-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
O=Cc1ccc(F)cc1O	2510730	GBJJCODOZGPTBC-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	
CC(=O)c1ccccc1C=O	2563911	VDEAMZDXUCYOQJ-UHFFFAOYSA-N	148.161	1.702	0	50	ADAA	
CCSC[S@](=O)CC	4794071	NWBCRWCKZUXDNV-QMMMGPOBSA-N	152.284	1.466	0	50	ADAA	
CC(C)CNCc1cccnc1	5817304	VRLHLCWWRNNISC-UHFFFAOYSA-N	164.252	1.827	0	50	ADAA	
Cc1csc2c(=O)[nH]cnc12	18204419	KJTYNZWEAIRZHT-UHFFFAOYSA-N	166.205	1.293	0	50	ADAA	in-vitro
Cc1nc(N)ncc1Br	19872864	LPQVTZJEIXYDQA-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
N#CNCc1ccc(Cl)cc1	33506198	QTKZRFLGAGOIBT-UHFFFAOYSA-N	166.611	1.911	0	50	ADAA	
OCc1coc(-c2ccccc2)n1	34581433	FSDBXQYHHCUEIE-UHFFFAOYSA-N	175.187	1.834	0	50	ADAA	in-vitro
COc1ccc(N)c(C)c1C	36200610	FAQCNWWPXWOMAH-UHFFFAOYSA-N	151.209	1.894	0	50	ADAA	
O=C1NCc2ccccc2N1	39213799	CTOUNZIAEBIWAW-UHFFFAOYSA-N	148.165	1.322	0	50	ADAA	in-vitro
CC[C@@]1(C)CCCNC1	59270624	CGCJUEBKFAMLJR-QMMMGPOBSA-N	127.231	1.786	0	50	ADAA	in-vitro
COC(=O)CSCc1ccncc1	59583739	OGMCKHVYPNZIIX-UHFFFAOYSA-N	197.259	1.488	0	50	ADAA	
CO[C@@H](O)Cn1cnc2ccccc21	91305421	XUEDIWZFQDZYSG-SNVBAGLBSA-N	192.218	1.001	0	50	ADAA	
c1ccc(N2CCC23CNC3)cc1	95628901	QWFHWOXJGVJQIE-UHFFFAOYSA-N	174.247	1.239	0	50	ADAA	in-vitro
CC1(C)NC(=O)c2cc(N)ccc21	95707325	CNEOSDMZQDEVKJ-UHFFFAOYSA-N	176.219	1.247	0	50	ADAA	in-vitro
CCc1cccc(C(=O)O)c1[N+](=O)[O-]	116430306	JFOWATROJMCOHF-UHFFFAOYSA-N	195.174	1.855	0	50	ADAA	
C[C@@H]1CC[C@H]([C@@H](F)C(=O)O)C1	224643242	JQTABXDOYGJXEH-DSYKOEDSSA-N	160.188	1.845	0	50	ADAA	
O=Cc1cnc(OC(F)F)c(F)c1	263623870	LLAZJPCHRRRZSQ-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
C[C@]1(F)CCN(C(=O)c2ccoc2)C1	334392248	XFUXNBAXHWPZKI-JTQLQIEISA-N	197.209	1.854	0	50	ADAA	
Cn1cncc1CN1CCC=C(F)C1	334441605	BTILSKRIPTVWJC-UHFFFAOYSA-N	195.241	1.479	0	50	ADAA	
Fc1ccc(-c2nccc(F)n2)nc1	606265355	UMGPTQWOMIJNED-UHFFFAOYSA-N	193.156	1.817	0	50	ADAA	
CC(C)NC1=NC[C@@H]2CC[C@H](C)CN12	2325801352	CVQBIYDZGOUSHQ-UWVGGRQHSA-N	195.310	1.455	0	50	ADAA	
CC(C)NC(=O)c1ccc(F)cc1	29767	UAYKRRFVQXRMSI-UHFFFAOYSA-N	181.210	1.964	0	50	ADAA	in-vitro
NCc1ccc(F)c(F)c1	409203	PHLZUDXEBCQHKM-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	in-vitro
CNC(=O)c1ccccc1Cl	1599533	ITXNDDPDABTCBO-UHFFFAOYSA-N	169.611	1.700	0	50	ADAA	
Cc1ccc(F)cc1NC=O	1672122	PGJLDNYAIHHJJQ-UHFFFAOYSA-N	153.156	1.702	0	50	ADAA	in-vitro
CCOC(=O)C(=O)c1cccs1	2146785	GHOVLEQTRNXASK-UHFFFAOYSA-N	184.216	1.494	0	50	ADAA	in-vitro
COc1cc(F)cc(CN)c1	2528620	TUXDABFLRWGPSS-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
O=Cc1cc(F)ccc1F	2539346	VVVOJODFBWBNBI-UHFFFAOYSA-N	142.104	1.777	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(F)cn1	2546100	UGAKRZKIWDTOBX-UHFFFAOYSA-N	154.144	1.179	0	50	ADAA	in-vitro
Cc1c(N)ccc(C(=O)O)c1C	2598962	XLSZENRVQPEAHK-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	
N#CNC(=N)C(Cl)(Cl)Cl	3124786	HQSPMJPKBADGFZ-UHFFFAOYSA-N	186.429	1.405	0	50	ADAA	
O=Cc1cccc(-n2cccn2)c1	4291240	NKFXXJOWQSOGOF-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
O=S(=O)(NC1CC1)c1ccccc1	4723841	LWYFOMBILXJGAS-UHFFFAOYSA-N	197.259	1.127	0	50	ADAA	
CC1=NN[C@H](c2ccco2)C1	4995369	POVUPBQCSNLILG-ZETCQYMHSA-N	150.181	1.690	0	50	ADAA	
Cc1csc(N)n1	5438431	OUQMXTJYCAJLGO-UHFFFAOYSA-N	114.173	1.034	0	50	ADAA	in-vitro
COC(=O)c1cccc(Cl)c1O	5997548	MVXSDDGVZSEOIS-UHFFFAOYSA-N	186.594	1.832	0	50	ADAA	in-vitro
CC1CCN(CCCO)CC1	15635593	RFSWWKLQLYHXAB-UHFFFAOYSA-N	157.257	1.101	0	50	ADAA	in-vitro
Nc1cc(Br)cnc1N	18995568	YRGMYJUKFJPNPD-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
OCC(F)(F)c1ccccc1	33961450	XKGODUKBPIRBOF-UHFFFAOYSA-N	158.147	1.771	0	50	ADAA	in-vitro
Nc1cc(Cl)c2c(c1)NC(=O)CO2	42383741	VSFNECHUKMCBAY-UHFFFAOYSA-N	198.609	1.253	0	50	ADAA	in-vitro
CC(=O)c1cnc(NC2CC2)nc1C	58827096	RGZVAHCNCYHAEH-UHFFFAOYSA-N	191.234	1.562	0	50	ADAA	
OC[C@@H]1CNC[C@@H]1c1ccccc1F	98089104	IXXLXWFGKFQIDH-WPRPVWTQSA-N	195.237	1.121	0	50	ADAA	
NCc1ccc(C(=O)O)c(Cl)c1	115769924	TXQFMZXQQUWGSX-UHFFFAOYSA-N	185.610	1.497	0	50	ADAA	
Cc1cncc(NCc2ncc[nH]2)c1	125083752	POFXHXYLKWUVFI-UHFFFAOYSA-N	188.234	1.725	0	50	ADAA	in-vitro
CCOC(=O)c1n[nH]c(C2CC2)c1C	144067781	WSAYILMBPSWCSK-UHFFFAOYSA-N	194.234	1.772	0	50	ADAA	
NNc1nccnc1C1CCC1	156244059	OQMANAPVMKZFTF-UHFFFAOYSA-N	164.212	1.030	0	50	ADAA	in-vitro
Cc1ccccc1Cn1cc(O)cn1	161876782	ZJTNVEVMGIFPLU-UHFFFAOYSA-N	188.230	1.945	0	50	ADAA	
O=C(O)[C@H]1CCc2scnc2C1	168456828	IVMBFPORPKJUFA-YFKPBYRVSA-N	183.232	1.333	0	50	ADAA	
COC(=O)C1(C)CC(F)(F)C1	169795889	VBWUCSBYJCNJKO-UHFFFAOYSA-N	164.151	1.595	0	50	ADAA	in-vitro
Cc1cnc(-c2ccccn2)nc1N	219219101	HGZNDYAGCNEECA-UHFFFAOYSA-N	186.218	1.429	0	50	ADAA	
COc1ccnc(F)c1F	238384811	HMXDWXRUZRPMEB-UHFFFAOYSA-N	145.108	1.368	0	50	ADAA	
CCc1ncn(Cc2nccs2)n1	253419611	QHTBBSGWEUIFER-UHFFFAOYSA-N	194.263	1.345	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCC[C@H](F)C1	952884988	XGWAIRWRTADYSG-BDAKNGLRSA-N	185.242	1.817	0	50	ADAA	
CCOC(=O)c1ccc(N)c(N)c1	71497	NUJBTXFFJUGENN-UHFFFAOYSA-N	180.207	1.028	0	50	ADAA	in-vitro
C[C@@H]1[C@H](c2ccccc2)NC(=O)N1C	155850	BGPAZBKCZVVZGF-PSASIEDQSA-N	190.246	1.771	0	50	ADAA	
NCc1nc2ccccc2s1	158627	VLBUERZRFSORRZ-UHFFFAOYSA-N	164.233	1.755	0	50	ADAA	in-vitro
OCc1snnc1-c1ccccc1	158952	CCCGCSZUTJHLFD-UHFFFAOYSA-N	192.243	1.697	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)cc1F	404416	XUQCONCMPCVUDM-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	
O[C@@H]1CC[C@H]2CCC[C@@H]2C1	1571245	IGRYUSXMPCQPHK-IWSPIJDZSA-N	140.226	1.948	0	50	ADAA	in-vitro
CCc1ccc(CCN)cc1	1604286	XLJAVPNHXCHBPU-UHFFFAOYSA-N	149.237	1.750	0	50	ADAA	in-vitro
Cc1cccc(NC=O)c1C	1681285	GARAALUHNGEEAO-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	
CC(C)(C)OC(=O)CCCN	2562532	XFZZZOMHBHBURH-UHFFFAOYSA-N	159.229	1.067	0	50	ADAA	biogenic,in-vitro
C[C@@H](CCN)NC(=O)OC(C)(C)C	8700336	JOFFSNZHLGGAJC-ZETCQYMHSA-N	188.271	1.248	0	50	ADAA	in-vitro
CN(C)CCOc1cccc(C=O)c1	9261358	QNVOGNNUHYBUHI-UHFFFAOYSA-N	193.246	1.440	0	50	ADAA	in-vitro
O=C(O)c1snnc1C1CC1	12351612	GEHOAZWKIZPUKF-UHFFFAOYSA-N	170.193	1.114	0	50	ADAA	in-vitro
C/C=C/C=C\CO	13546465	MEIRRNXMZYDVDW-IAROGAJJSA-N	98.145	1.111	0	50	ADAA	
CCCSCCCN	19869557	QJQHYOZSXUTNLN-UHFFFAOYSA-N	133.260	1.478	0	50	ADAA	
CN1C[C@H](CC(=O)O)c2ccccc21	20216401	WREUYWYKNQHWFL-QMMMGPOBSA-N	191.230	1.695	0	50	ADAA	in-vitro
NCc1ccc2cnccc2c1	20418314	WHCMAPPCHCJCQG-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
N[C@@H]1CCCc2cccnc21	20440423	JQGOUNFVDYUKMM-MRVPVSSYSA-N	148.209	1.418	0	50	ADAA	in-vitro
CC1(C)C[C@H]2COC(C)(C)N2C1=O	66054937	VYBJLGCAWGAKAA-ZETCQYMHSA-N	183.251	1.380	0	50	ADAA	in-vitro
O=Cc1ccc(Cc2ccc[nH]2)[nH]1	66322776	ISENAACUQSHFKZ-UHFFFAOYSA-N	174.203	1.746	0	50	ADAA	
C1=CC2(CC[C@@H]3C[C@H]13)OCCO2	71785344	VMJKRXPULQTJFP-DTWKUNHWSA-N	166.220	1.716	0	50	ADAA	
COc1c(F)cccc1[C@@H](C)N	75067638	XKDDLSQQLGMSCP-ZCFIWIBFSA-N	169.199	1.854	0	50	ADAA	in-vitro
CC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	100003686	NIMLCWCLVJRPFY-XHNCKOQMSA-N	136.194	1.788	0	50	ADAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1O	169186660	FVUJIZNXJAXEJU-BQBZGAKWSA-N	187.239	1.034	0	50	ADAA	
CC(=O)C(C)(C)C(=O)OC(C)(C)C	197273988	WWYNTBCZPIPUDJ-UHFFFAOYSA-N	186.251	1.943	0	50	ADAA	in-vitro
N[C@]12CCCC[C@@H]1C2	211960951	UDJSTQSIBVOCMJ-RQJHMYQMSA-N	111.188	1.278	0	50	ADAA	in-vitro
CCN(CC)[C@@H](C)[C@@H]1CCNC1	238255786	MCQMTECFQVYXQF-VHSXEESVSA-N	170.300	1.326	0	50	ADAA	
O=C(O)c1cnc(F)c(C(F)F)c1	238692907	MSUPQVFRGKYCDO-UHFFFAOYSA-N	191.108	1.857	0	50	ADAA	
CC1(C)[C@@H](O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1O	257356237	GYGNFFQNMXSSQE-XSOQRLTHSA-N	196.290	1.410	0	50	ADAA	
C[C@H]1C(=O)[C@H]2CC[C@H]1CC21OCCO1	257356779	KFPNPQGFJKNGDB-HRDYMLBCSA-N	196.246	1.365	0	50	ADAA	
CCC[C@@H](N)[C@@]1(O)CCCOCC1	958527658	DFWJTMJBANGAHD-NXEZZACHSA-N	187.283	1.045	0	50	ADAA	
O=C(O)/C=C/c1ccc2c(c1)CCO2	154069	KNKNRFWCOVWKHJ-DUXPYHPUSA-N	190.198	1.719	0	50	ADAA	in-vitro
Cc1cc(C(F)(F)F)cc(=O)[nH]1	167736	CDRMKCNOGIBXOG-UHFFFAOYSA-N	177.125	1.702	0	50	ADAA	in-vitro
Sc1nnc(-c2ccncc2)o1	345190	TXCXZVFDWQYTIC-UHFFFAOYSA-N	179.204	1.420	0	50	ADAA	in-vivo
CN[C@@H](C(C)=O)c1ccccc1	1594445	LNLNWQQWSFMHBW-JTQLQIEISA-N	163.220	1.536	0	50	ADAA	
C[C@@H]1CCCN(CCC(=O)O)C1	4502682	QXNRINREEMVRHV-MRVPVSSYSA-N	171.240	1.193	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)N1CCC(C)CC1	8729497	KLCRJRFJKBAQME-SNVBAGLBSA-N	199.294	1.670	0	50	ADAA	
CCCn1nc(C(=O)O)cc1C	9341322	HLTNVXVETKMVLM-UHFFFAOYSA-N	168.196	1.300	0	50	ADAA	
Fc1ccccc1[C@H]1CCNC1	14808246	LFPKQKJXQFPLOD-QMMMGPOBSA-N	165.211	1.903	0	50	ADAA	in-vitro
O=C(O)c1cccc(C(F)(F)F)n1	14983670	OKBHXGBLXDNJJD-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
COc1cc(CN)ccc1C	19415428	IGAKDRWFTAVNCF-UHFFFAOYSA-N	151.209	1.462	0	50	ADAA	in-vitro
CNC(=O)c1cc(Cl)cc(C)c1N	21989112	WOBVZGBINMTNKL-UHFFFAOYSA-N	198.653	1.590	0	50	ADAA	
Cc1cccc2oc(N)nc12	42384166	MIAUDOAQZUOHJY-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
Cn1cc2c(C(=O)O)cccc2n1	66322788	DPLXRRMSJKKHDU-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
F[C@H]1CC(F)(F)C1(F)F	71790178	CCVRBOAAPJPHKL-REOHCLBHSA-N	146.058	1.999	0	50	ADAA	
c1cc(C2CCNCC2)on1	82407699	BXINUGSDYAQNOA-UHFFFAOYSA-N	152.197	1.142	0	50	ADAA	
O[C@@H](c1ccncc1)C(F)F	83119839	OSOBVVANSKWZSS-LURJTMIESA-N	159.135	1.380	0	50	ADAA	
NCc1ccnn1[C@H]1CCCCO1	97756614	JRAVVMHGQVQNIQ-SECBINFHSA-N	181.239	1.041	0	50	ADAA	
Oc1nc2ccccc2[nH]1	100004891	SILNNFMWIMZVEQ-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
CC1(C)C[C@H]2C=C[C@H]1C[C@@H]2O	101083317	RKZAYEFYJPKCFM-VGMNWLOBSA-N	152.237	1.970	0	50	ADAA	
CCOC(=O)c1ccn(CCF)n1	114731133	JBVXUSNDWNYBFH-UHFFFAOYSA-N	186.186	1.029	0	50	ADAA	
c1ccc(SCC2CNC2)nc1	169726339	YFGICZPSLAAOGX-UHFFFAOYSA-N	180.276	1.393	0	50	ADAA	
CC(C)/C=C/C=C\CO	201544948	YRNFKLLSHCOTBF-CIIODKQPSA-N	126.199	1.747	0	50	ADAA	
O=C(O)c1occc1C1CC1	238856365	VUJQYXUPWQWTPD-UHFFFAOYSA-N	152.149	1.855	0	50	ADAA	in-vitro
C[C@H]1[C@H](C(=O)O)[C@@]2(C)CC[C@H]1C(=O)C2	257356102	FUCATPVRKUPOIW-XGEHYKCOSA-N	196.246	1.712	0	50	ADAA	
CSc1cc(C(=O)O)co1	328579355	CHTXNWPABCMYSJ-UHFFFAOYSA-N	158.178	1.700	0	50	ADAA	
CC1(C)CC[C@](O)([C@@H](N)C2CC2)C1	958527556	COJLGYUKLWXUHP-GXSJLCMTSA-N	183.295	1.665	0	50	ADAA	
Cc1ccc(C2[N@]3CCC[N@@]23)cc1	1853585604	JIRPDOZBLRVMPM-STQMWFEESA-N	174.247	1.930	0	50	ADAA	
CCNS(=O)(=O)c1ccc(C)cc1	134748	OHPZPBNDOVQJMH-UHFFFAOYSA-N	199.275	1.293	0	50	ADAA	
CN(C)CCc1ccccn1	164755	FXHJGPDCPMCUKW-UHFFFAOYSA-N	150.225	1.186	0	50	ADAA	
NC12C[C@@H]3C[C@H](C1)CC(O)(C3)C2	301205	DWPIPTNBOVJYAD-BQKDNTBBSA-N	167.252	1.029	0	50	ADAA	in-vitro
CN(C)Cc1ccc(C(=O)O)o1	316386	LLPIDIFMBNAYOD-UHFFFAOYSA-N	169.180	1.039	0	50	ADAA	in-vitro
CCSc1nccc(N)n1	330454	XXVJBOUBVBZMNM-UHFFFAOYSA-N	155.226	1.171	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)ccn1	332946	NNMYRMGMVLMQAY-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
Cc1cc(O)ccc1O	388086	CNHDIAIOKMXOLK-UHFFFAOYSA-N	124.139	1.406	0	50	ADAA	biogenic,in-vitro
NC(=O)C1(c2ccccc2)CC1	862309	GCBXAQLZTBLSGE-UHFFFAOYSA-N	161.204	1.204	0	50	ADAA	
O=C1CCC(=O)c2ccccc2N1	1626610	VDTXDALRBZEUFV-UHFFFAOYSA-N	175.187	1.602	0	50	ADAA	in-vitro
CCOC(=O)CC(=O)CCC(C)C	2518221	LLAQANOMMFENEZ-UHFFFAOYSA-N	186.251	1.945	0	50	ADAA	in-vitro
CC1CCC(=O)CC1	3861284	VGVHNLRUAMRIEW-UHFFFAOYSA-N	112.172	1.766	0	50	ADAA	endogenous,in-man
O=C(O)C[C@H]1COc2ccccc2O1	4653979	NPEFMXMRSFIHKN-ZETCQYMHSA-N	194.186	1.301	0	50	ADAA	in-vitro
COC1=Nc2ccccc2/C1=C\NO	12416795	BYMJHEICKZMBKO-SOFGYWHQSA-N	190.202	1.696	0	50	ADAA	
c1cnc2nc3c(cc2c1)CNCC3	19735123	GJMMWESLLMXXPS-UHFFFAOYSA-N	185.230	1.276	0	50	ADAA	
O=C(O)c1onc2c1CCCC2	34928918	RZZGDFMRRLFKRP-UHFFFAOYSA-N	167.164	1.252	0	50	ADAA	in-vitro
NC(=S)CC1CC1	36765346	HRTVZACNFUMRCK-UHFFFAOYSA-N	115.201	1.073	0	50	ADAA	in-vitro
Nc1ccnc(N2CCCC2)c1	49804797	ZBSQRSAMKYIVHH-UHFFFAOYSA-N	163.224	1.264	0	50	ADAA	in-vitro
COc1c(C)cccc1CC(=O)O	82396727	CJIAAQDWCIGNJS-UHFFFAOYSA-N	180.203	1.631	0	50	ADAA	
O=Cc1ccc(O)c(OCC2CC2)c1	91301250	MLAZVBDTWHMFRL-UHFFFAOYSA-N	192.214	1.994	0	50	ADAA	
Cn1cc2cc(C=O)ccc2n1	95707988	AQHFYSGYGXMOIZ-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COc1cccc2c1NCCO2	95775559	RSZIXPXUSSGYQG-UHFFFAOYSA-N	165.192	1.500	0	50	ADAA	
COC(=O)[C@H]1CC[C@H](C(=O)O)CC1	100006140	ZQJNPHCQABYENK-KNVOCYPGSA-N	186.207	1.050	0	50	ADAA	in-vitro
NC[C@@H]1C[C@H]2CCC[C@@H]12	211629240	FCDPFIQXLPMEKC-GJMOJQLCSA-N	125.215	1.381	0	50	ADAA	
CCc1ncnc(CC)c1C(=O)O	238853382	JODHHUFUUMYGGO-UHFFFAOYSA-N	180.207	1.300	0	50	ADAA	
C[C@H]1CC[C@@H](C)[C@@H]1N	238856369	VUYIFCKJOLEHPV-ZMONIFLSSA-N	113.204	1.380	0	50	ADAA	in-vitro
CC(=O)N1C[C@H](C)[C@@H](C)[C@H]1C	307355396	YKHBYXPNQTZHBZ-XLPZGREQSA-N	155.241	1.509	0	50	ADAA	
CC[C@H]1CCC(=O)C[C@H]1OC	725361374	LNEWTRSPGOYSGF-IONNQARKSA-N	156.225	1.781	0	50	ADAA	
COC(=O)C[C@@H]1CC(=O)C12CCC2	1535648934	TXKRVKWQIXGLNP-ZETCQYMHSA-N	182.219	1.309	0	50	ADAA	
O=C(O)[C@H]1[C@@H]2[C@@H]1CCCC2(F)F	1775955482	XNZQFYKURCDGNN-PBXRRBTRSA-N	176.162	1.752	0	50	ADAA	
CCOC(=O)c1c(C)n[nH]c1C	109930	BCKARVLFIJPHQU-UHFFFAOYSA-N	168.196	1.203	0	50	ADAA	in-vivo
CC(C)NC(=O)c1ccc(Cl)nc1	334971	RALGDACVBSBFMU-UHFFFAOYSA-N	198.653	1.873	0	50	ADAA	
CNC(=O)c1ccc(OC)cc1	336924	SIOAPROKUUGJAQ-UHFFFAOYSA-N	165.192	1.055	0	50	ADAA	in-vitro
CC1=C[C@@H](O)N(c2ccc(C)cc2)N1	1000064	XKDIRIKFCMKAHX-LLVKDONJSA-N	190.246	1.542	0	50	ADAA	
Nc1ccc(N2CCOCC2)c(F)c1	1399227	FQGIBHQUVCGEAC-UHFFFAOYSA-N	196.225	1.245	0	50	ADAA	in-vitro
COc1cc(O)ccc1C=O	1420501	WBIZZNFQJPOKDK-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	biogenic,in-vitro
c1cnc(-n2cccc2)nc1	1519974	MPAYSRXXGJTDIM-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCC=CO1	1672292	HXBSUCZDAYLJDO-SSDOTTSWSA-N	156.181	1.242	0	50	ADAA	in-vitro
NNc1ccc(F)cc1Cl	2243413	QGERBEFFJDZVKR-UHFFFAOYSA-N	160.579	1.765	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](N)c1cccnc1	2521309	SUOOQSWLTJJSDK-SECBINFHSA-N	194.234	1.035	0	50	ADAA	in-vitro
Nc1ccc2c(c1)OCCCO2	3887967	FVLCICVRAPEYNX-UHFFFAOYSA-N	165.192	1.430	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC=CCC1	5650666	BYNLHLLOIZDKIC-MRVPVSSYSA-N	154.209	1.906	0	50	ADAA	
Cc1cc(C)c2ccc(=O)[nH]c2n1	6069665	MSEDGUHRFPAFFW-UHFFFAOYSA-N	174.203	1.540	0	50	ADAA	
Cc1nccn1-c1cccc(N)c1	12370673	ZDHNDCMKVXWWLA-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	in-vitro
COC(=O)C[C@@H](N)c1ccc(C)cc1	12504930	PNLNOOURNGVKGL-SNVBAGLBSA-N	193.246	1.558	0	50	ADAA	in-vitro
c1cc(NC2CCNCC2)ccn1	15443535	SESXBIFUTWZZOU-UHFFFAOYSA-N	177.251	1.246	0	50	ADAA	
O=C(O)CC12CCCN1CCC2	20357956	VNCIGXSNWMPXKF-UHFFFAOYSA-N	169.224	1.090	0	50	ADAA	in-vitro
NC[C@H]1CNc2ccccc21	24319175	RHXLQEOIUNXHAP-ZETCQYMHSA-N	148.209	1.154	0	50	ADAA	in-vitro
CSC(=N)NC(=O)OC(C)(C)C	39091111	QNNVPHNPWRBCKH-UHFFFAOYSA-N	190.268	1.809	0	50	ADAA	in-vitro
NC12CCC(F)(CC1)CC2	39281997	UIPHMWMHKQUAIM-UHFFFAOYSA-N	143.205	1.760	0	50	ADAA	
CCn1cc(C(=O)O)c(C(C)C)n1	41043589	IVARKJYLODBSBA-UHFFFAOYSA-N	182.223	1.725	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N)cc1C	44749172	RXVUWRNRNRPYMT-UHFFFAOYSA-N	179.219	1.754	0	50	ADAA	
OCc1ccc2scnc2c1	45236084	SGVXXFVXTHWXCR-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	in-vitro
COC[C@]1(CC(C)C)CCCN1	86526501	SBXBRCVSNVCLJU-SNVBAGLBSA-N	171.284	1.801	0	50	ADAA	in-vitro
Cn1ccc(=N)c2ccccc21	135843727	AZHUOPNKXMFIAA-UHFFFAOYSA-N	158.204	1.658	0	50	ADAA	
CCCCN(C)C#N	146461017	VLRMFQDUMPBVOC-UHFFFAOYSA-N	112.176	1.199	0	50	ADAA	
C/C(=C\CO)[Si](C)(C)C	169832265	GKOGHVIVVDWESU-FNORWQNLSA-N	144.290	1.802	0	50	ADAA	
C[Si](C)(C)[C@]1(O)CCCC[C@@H]1O	169950679	JRLPOENERKAGHC-DTWKUNHWSA-N	188.343	1.530	0	50	ADAA	
CC(C)(O)c1cnc(Cl)cn1	217568414	ZNGQOKCTJKGQIS-UHFFFAOYSA-N	172.615	1.357	0	50	ADAA	
Nc1nc(Cl)c2ccc(O)cc2n1	250036931	VCFCLSNRSYWMKN-UHFFFAOYSA-N	195.609	1.571	0	50	ADAA	
CCn1c[n+](Cc2ccccc2)cn1	252494104	NKYLWVHXTPHSIK-UHFFFAOYSA-N	188.254	1.239	0	50	ADAA	
CCCC(=O)CC(=O)N1CCCCC1	526056071	OUECKQAXTZAKLF-UHFFFAOYSA-N	197.278	1.758	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12	536952304	VHPSMBLOFPORJW-QQGCVABSSA-N	152.193	1.363	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NC12CC(O)(C1)C2	575441169	OPOQGFDRQILQKZ-UHFFFAOYSA-N	199.250	1.179	0	50	ADAA	
CC1(C)NC(=O)Nc2cc(N)ccc21	606242799	RYGQDMABHVUNOL-UHFFFAOYSA-N	191.234	1.639	0	50	ADAA	
CCOC(=O)CNc1ccccc1	51711	MLSGRWDEDYJNER-UHFFFAOYSA-N	179.219	1.662	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(C)n1C	158647	JTEBLTWGSAXWEE-UHFFFAOYSA-N	153.181	1.340	0	50	ADAA	
C[C@H]1C[C@@H](C)C(=O)CC1=O	401417	WNYCEAPIXKWMNC-OLQVQODUSA-N	140.182	1.191	0	50	ADAA	
Cc1cccnc1-n1cccc1C=O	1527334	JNHAQORIZICKLY-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
O=C(O)c1cncc(Cl)c1	1691706	XYLPLVUYPAPCML-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	in-vitro
COc1cnc(Cl)nc1Cl	2028830	ZTHHRSBDBPCCMZ-UHFFFAOYSA-N	179.006	1.792	0	50	ADAA	in-vitro
COC1CCCCC1	2040158	GHDIHPNJQVDFBL-UHFFFAOYSA-N	114.188	1.966	0	50	ADAA	
COc1cc(C=O)cc(OC)c1OC	2504375	OPHQOIGEOHXOGX-UHFFFAOYSA-N	196.202	1.525	0	50	ADAA	biogenic,in-vitro
OCc1ccccc1-n1ccnc1	2563837	GQEOSWPDJPLJQU-UHFFFAOYSA-N	174.203	1.365	0	50	ADAA	in-vitro
CSc1nc2ncccc2o1	3884049	GAIIIUMBUSZYDH-UHFFFAOYSA-N	166.205	1.945	0	50	ADAA	in-vitro
CC(C)(CO)NCc1ccsc1	6883194	PRUXABXVMAJSRQ-UHFFFAOYSA-N	185.292	1.609	0	50	ADAA	
CCCc1cnc(N)s1	8628398	WURBKTNKFMMSGZ-UHFFFAOYSA-N	142.227	1.678	0	50	ADAA	in-vitro
OC/C(F)=C/C(F)(F)F	8698332	GYJBBVSZSOKWLC-IWQZZHSRSA-N	144.067	1.394	0	50	ADAA	in-vitro
Cc1nn(C(C)C)cc1C(=O)O	11920557	JOTOIXQDQQRWDI-UHFFFAOYSA-N	168.196	1.471	0	50	ADAA	
CCOC(=O)[C@@H](C)n1cccn1	12395932	VCDOPMNGJGSWFX-SSDOTTSWSA-N	168.196	1.007	0	50	ADAA	in-vitro
CC(=O)c1ccns1	12650017	MBWMPBZHWMUNDQ-UHFFFAOYSA-N	127.168	1.346	0	50	ADAA	in-vitro
O[C@@H]1CCCc2cccnc21	12650542	YCQHYOBSOVFBEB-MRVPVSSYSA-N	149.193	1.451	0	50	ADAA	in-vitro
COC(=O)c1cc(F)ccc1OC	15446177	WZYOZIRZLTZSNJ-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
c1ccc(CO[C@H]2CCCNC2)nc1	19089234	MSMROVSZSSGCHL-NSHDSACASA-N	192.262	1.350	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCNc2ccccc21	20357831	LHJKXHUFXRHBBQ-QMMMGPOBSA-N	177.203	1.670	0	50	ADAA	in-vitro
CO[C@H]1OCc2ccccc21	24318427	HHFOTZJVYJNYJC-VIFPVBQESA-N	150.177	1.862	0	50	ADAA	in-vitro
C[C@@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O	39075233	BINGGDNIAGPACQ-KATARQTJSA-N	198.262	1.156	0	50	ADAA	
OC[C@H]1CCN(c2cccc(F)n2)C1	39961327	CIKOLVHCNTXPCL-QMMMGPOBSA-N	196.225	1.039	0	50	ADAA	in-vitro
Cc1cc(C2CCNCC2)on1	42784243	AXVBDMPVKKHKEE-UHFFFAOYSA-N	166.224	1.450	0	50	ADAA	
CC(C)Oc1cc(Cl)ncn1	48630969	RQWKDAIBLSRPIC-UHFFFAOYSA-N	172.615	1.917	0	50	ADAA	
N[C@H]1CCCC(F)(F)C1	51971847	VAQNIUDWPOLHBT-YFKPBYRVSA-N	135.157	1.523	0	50	ADAA	in-vitro
CCc1cc(N)cc(F)c1	148230146	FODPNDDSLFSLJS-UHFFFAOYSA-N	139.173	1.970	0	50	ADAA	
CC[C@@H](C)c1ncncc1N	169725188	ATZMSMCADZIILI-ZCFIWIBFSA-N	151.213	1.572	0	50	ADAA	
O=C(O)c1c[nH]c(C(F)(F)F)c1	212788107	DBYKUYDFJNYQBH-UHFFFAOYSA-N	179.097	1.732	0	50	ADAA	in-vitro
N[C@@H]1COC12CCCCC2	238643825	DITIAPHZFVANLA-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	
O=C(O)[C@H](F)[C@@H]1CCSC1	258633212	XXMJJGNEXBLQBT-RFZPGFLSSA-N	164.201	1.162	0	50	ADAA	
C[C@@H]1CC[C@@H](C)C1NCc1cc[nH]n1	306570571	ZALWBZDUUKEACB-RKDXNWHRSA-N	193.294	1.934	0	50	ADAA	
CC(=O)c1c(C)oc2ncnc(O)c12	1535545207	MRNBUJVPZNBWCT-UHFFFAOYSA-N	192.174	1.439	0	50	ADAA	
O=C(O)C=Cc1ccccc1	1857524540	WBYWAXJHAXSJNI-UHFFFAOYSA-N	148.161	1.784	0	50	ADAA	
COc1ccc(/C=C/[N+](=O)[O-])cc1O	33958	QGCVJPGJBCRIEV-SNAWJCMRSA-N	195.174	1.648	0	50	ADAA	biogenic
O=C(O)Cc1c[nH]c2ccccc12	83860	SEOVTRFCIGRIMH-UHFFFAOYSA-N	175.187	1.795	0	50	ADAA	endogenous,world
O=C(O)CCc1cccnc1	143743	WDGXIUUWINKTGP-UHFFFAOYSA-N	151.165	1.099	0	50	ADAA	in-vitro
NCc1ccccc1Cl	157592	KDDNKZCVYQDGKE-UHFFFAOYSA-N	141.601	1.799	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]2CC[C@@H]1C2	158084	JESWDXIHOJGWBP-XVMARJQXSA-N	140.182	1.507	0	50	ADAA	
CC(=O)Nc1cccc(C)n1	331765	UEXYAZLLFZIXHN-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	in-vitro
c1cnc(NC2CCCC2)nc1	336241	OTPXNHRKTKAFCD-UHFFFAOYSA-N	163.224	1.831	0	50	ADAA	
Cc1ccc(CNC[C@H](C)O)s1	360079	JLVFMHMDKADIAM-ZETCQYMHSA-N	185.292	1.527	0	50	ADAA	in-vitro
COCn1cnc2ccccc21	1470598	IGVBEHIUIDPEKE-UHFFFAOYSA-N	162.192	1.640	0	50	ADAA	in-vitro
CCOC(=O)OCCCN(C)C	1655647	RBXXRUOLMPHZJB-UHFFFAOYSA-N	175.228	1.111	0	50	ADAA	
Cc1c(O)cccc1C(=O)O	1698894	RIERSGULWXEJKL-UHFFFAOYSA-N	152.149	1.399	0	50	ADAA	in-vitro
O=C(O)CCCN1CCCCC1	1706745	BGAVZPPPWLEAKZ-UHFFFAOYSA-N	171.240	1.337	0	50	ADAA	in-vitro
COc1ccc([C@H](C)N)c(F)c1	2528612	WZMIJZHSKHBAEZ-LURJTMIESA-N	169.199	1.854	0	50	ADAA	in-vitro
O=C(O)c1cn2ccccc2n1	2549449	WQLJLPDGSLZYEP-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
N[C@H](C(=O)O)c1cccc(F)c1F	2560145	DNWOZEQWCCXGRU-ZETCQYMHSA-N	187.145	1.049	0	50	ADAA	in-vivo
CCN(CC)N=O	3875370	WBNQDOYYEUMPFS-UHFFFAOYSA-N	102.137	1.010	0	50	ADAA	in-vitro
Cc1nn(C[C@@H](C)C(=O)O)c(C)c1C	4502556	FSZIWKPHMFVUFJ-ZCFIWIBFSA-N	196.250	1.529	0	50	ADAA	
NCc1c[nH]nc1-c1ccccc1	4634746	YTYBRZWDGVSNPC-UHFFFAOYSA-N	173.219	1.535	0	50	ADAA	in-vitro
NNc1nccc(-c2ccco2)n1	12395099	FJLPQIUDHFZSOV-UHFFFAOYSA-N	176.179	1.022	0	50	ADAA	in-vitro
O=C(O)c1c(F)ccc(O)c1F	16158093	VWIWRPLTBLVKBV-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
C[C@H]1CNc2ccccc2O1	19769944	YKPYSZOCOIUSEZ-ZETCQYMHSA-N	149.193	1.879	0	50	ADAA	in-vitro
CC(=O)c1cnc2ccc(Cl)nn12	38339249	ODNBVEIAQAZNNM-UHFFFAOYSA-N	195.609	1.585	0	50	ADAA	in-vitro
Cc1cc(Cl)cnc1C(=O)O	38540692	QQNDJNHLMAFNJI-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
COC(=O)[C@H](C)[C@H](N)c1ccccc1	38584378	KVMIEZCRDGCHLN-SCZZXKLOSA-N	193.246	1.496	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)CCCCO1	40451285	GISSCGULKPIPJV-QMMMGPOBSA-N	158.197	1.119	0	50	ADAA	
CN(C)c1ccccc1CC(=O)O	44373908	DQSBXVQJLSMPKA-UHFFFAOYSA-N	179.219	1.380	0	50	ADAA	
O[C@@H]1[C@H]2CC[C@H]2[C@@H]2C[C@@H]21	71785309	FZONAWCJWIMFPG-IMFYSGRJSA-N	124.183	1.023	0	50	ADAA	
COc1cc2c(cc1F)C(=O)CC2	91302175	UEAXBANALITWAP-UHFFFAOYSA-N	180.178	1.963	0	50	ADAA	in-vitro
N[C@H]1CCCN(Cc2ccccc2)C1	95082140	HARWNWOLWMTQCC-LBPRGKRZSA-N	190.290	1.610	0	50	ADAA	in-vitro
COC(=O)c1nc(C)c(C)nc1C	118829947	KKAPAZGSBHLPDS-UHFFFAOYSA-N	180.207	1.188	0	50	ADAA	
CNC(=O)Nc1cc(N)ccc1F	125102493	OTAJRESAGDFPLW-UHFFFAOYSA-N	183.186	1.159	0	50	ADAA	in-vitro
Nc1nc2cc(Cl)cnc2s1	144334425	LQGIAGSLQXLTMM-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	
COC(=O)c1ccc(C(C)=O)c(F)c1	148350061	JVYMDXUYSNUJKF-UHFFFAOYSA-N	196.177	1.815	0	50	ADAA	
Nc1cnc2cc(Cl)cnc2c1	498047711	NBBJOBJJXADIQW-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	
C[C@H]1CC[C@@H](C)C(=O)[C@H]1F	536954832	MIZUIBGPNDRZIO-XVMARJQXSA-N	144.189	1.960	0	50	ADAA	
CCOC(=O)[C@H]1[C@H](C)N[C@@H](C)C[C@H]1C	675050897	ZBCGCJNPSKFGBN-XFWSIPNHSA-N	199.294	1.572	0	50	ADAA	
NC[C@@H]1CCN[C@@H](C2CCCCC2)C1	757210999	ILTYNPWEPVPMKC-ZYHUDNBSSA-N	196.338	1.894	0	50	ADAA	
C[C@@H]1CCN[C@H](C2CCCCC2)[C@H]1N	757214660	UEKRERPVWAFISZ-ADEWGFFLSA-N	196.338	1.892	0	50	ADAA	
CN(C)[C@@](C)(CC(=O)O)C(F)F	1857778142	GQYJOQFIMOHJDS-ZETCQYMHSA-N	181.182	1.047	0	50	ADAA	
COc1ccc(Cl)cc1CO	394752	GFCZAZVHUMJMJN-UHFFFAOYSA-N	172.611	1.841	0	50	ADAA	
Nc1nc(-c2ccncc2)cs1	521323	CUSJGENRTWNHPV-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
OCCCCNCc1ccccc1	2134998	SNRCGOVPZJPRQZ-UHFFFAOYSA-N	179.263	1.549	0	50	ADAA	in-vitro
COc1nc(C)nc(Cl)c1N	2385174	XOPAFBPYRUSQNI-UHFFFAOYSA-N	173.603	1.029	0	50	ADAA	
c1cc([C@@H]2CCNC2)ccn1	2386733	HWJSDKNFWQDVIG-SECBINFHSA-N	148.209	1.159	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1ccc(O)cc1	2556860	VZOFEVHSVUBEPH-UHFFFAOYSA-N	194.186	1.138	0	50	ADAA	in-vitro
C[C@H](C1CC1)n1nccc1N	3394043	AIWXJQQUPZCXOB-ZCFIWIBFSA-N	151.213	1.436	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)cccc1O	3847167	KWXBNUYCDMPLEQ-UHFFFAOYSA-N	180.203	1.877	0	50	ADAA	in-vitro
C/C=C\C(=O)O[C@H](C)COCCC	4530938	CWQGZCDGEMKQAA-XTULLQBASA-N	186.251	1.921	0	50	ADAA	
CCc1csc(S)n1	5599578	FORKADXOPFAOHL-UHFFFAOYSA-N	145.252	1.994	0	50	ADAA	
O=c1ccc2ccccc2[nH]1	8579298	LISFMEBWQUVKPJ-UHFFFAOYSA-N	145.161	1.528	0	50	ADAA	biogenic,in-vivo
COC(=O)/C=C/c1ccncc1	8626742	LDVKAIRVYWBGHI-NSCUHMNNSA-N	163.176	1.268	0	50	ADAA	in-vitro
c1ccc([C@H]2COCCN2)cc1	11803294	MHZXKVPCJBPNKI-SNVBAGLBSA-N	163.220	1.348	0	50	ADAA	in-vitro
CC(C)C[C@]1(CO)CCCNC1	12382175	IJCZQIJVTYCOKQ-SNVBAGLBSA-N	171.284	1.395	0	50	ADAA	in-vitro
O=C1CCCc2ccncc21	12649683	WFZAOWUFFCIBNP-UHFFFAOYSA-N	147.177	1.601	0	50	ADAA	in-vitro
CNCc1ccc2[nH]ccc2c1	15424222	UCAPGMOAKIBNSM-UHFFFAOYSA-N	160.220	1.887	0	50	ADAA	in-vitro
C[C@H]1CN(C(=O)C2CC2)C[C@H](C)O1	16603172	AYPDTMCLPMYEGM-YUMQZZPRSA-N	183.251	1.032	0	50	ADAA	
Cc1ccc2c(=O)[nH]cnc2c1	17122389	APPHSAIPZPYEGB-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
CCNCCOc1ccccc1F	19094315	RFPTTZZABGFBDC-UHFFFAOYSA-N	183.226	1.814	0	50	ADAA	in-vitro
COc1ccccc1N1CCCC1=O	26893439	SMBILOIZRKUZPE-UHFFFAOYSA-N	191.230	1.822	0	50	ADAA	
Clc1cccc2c1CNCC2	27556078	HQSAGIBNZOOQQL-UHFFFAOYSA-N	167.639	1.986	0	50	ADAA	in-vitro
Fc1ccc2nc[nH]c2c1	32497100	ZDSUKNAKOLBIPX-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
O=C(O)c1cccc2c(=O)[nH]ccc12	32914914	MLQUDHWCGDWPDJ-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
COc1ncnc2ccc(O)cc12	35287388	DSMQNKXNAWMIFL-UHFFFAOYSA-N	176.175	1.344	0	50	ADAA	in-vitro
CCN(C)C[C@H](O)c1ccccc1	37693838	JXMCLUWWFKYWPR-NSHDSACASA-N	179.263	1.672	0	50	ADAA	
COC(=O)[C@@H]1CC=CC[C@]1(C)C(=O)O	43761988	MMNSGOJNBHOGFN-XVKPBYJWSA-N	198.218	1.217	0	50	ADAA	
C[C@H]1CC[C@H](CO)C1	84348326	PNZNVGRTAKUKGI-BQBZGAKWSA-N	114.188	1.415	0	50	ADAA	
C[C@]1(O)C[C@@H]2C=CC=C[C@@H]3[C@H]2[C@H]31	101036190	AJGYVRXFOJUVIG-SSRBZLIGSA-N	162.232	1.746	0	50	ADAA	
COCO[C@@H]1C[C@H]2[C@H](CC1=O)C2(C)C	101144461	KBXOJFIUQIEUIE-OYNCUSHFSA-N	198.262	1.611	0	50	ADAA	
COc1cccc2c1CC(=O)N2C	114514892	QRGVWBMIQHILSZ-UHFFFAOYSA-N	177.203	1.214	0	50	ADAA	
O=C1CCCc2occ(C(=O)O)c2N1	139410364	FJXIXGUIQHTUSS-UHFFFAOYSA-N	195.174	1.253	0	50	ADAA	
Oc1cnn(Cc2ccccc2F)c1	161865415	CMOAASAAHVSUNP-UHFFFAOYSA-N	192.193	1.776	0	50	ADAA	
CCCC[C@H](CC)[C@@H]1NC(=O)NC1=O	238207713	PYBXKONSLVMNPE-YUMQZZPRSA-N	198.266	1.411	0	50	ADAA	
O=C(O)C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@H]12	238853541	JXRLEFMPOXWIQW-GVAJMXILSA-N	190.242	1.465	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)O[C@@]12CCC[C@H](C)C2	252095751	FKURUQVWGXBLCB-INTQDDNPSA-N	198.262	1.897	0	50	ADAA	
NCC1(c2ccc(C(=O)O)cc2)CC1	259280992	BPWLFNNEQOMVHX-UHFFFAOYSA-N	191.230	1.375	0	50	ADAA	
O=C(O)c1cc2c(cc1F)NCCC2	307157920	RMNJQCDUYGIVGT-UHFFFAOYSA-N	195.193	1.882	0	50	ADAA	
Oc1nncn1-c1cc(F)cc(F)c1	1775955528	BHPGQUAXEJSDAT-UHFFFAOYSA-N	197.144	1.251	0	50	ADAA	
COc1ccc(OC)c2c1ncn2C	209036	MXINZOOEFKJQEE-UHFFFAOYSA-N	192.218	1.591	0	50	ADAA	
COc1ccc(CO)cc1OC	388569	OEGPRYNGFWGMMV-UHFFFAOYSA-N	168.192	1.196	0	50	ADAA	biogenic,in-vitro
COC(=O)c1c(C)csc1N	389928	PLLLBSPBFALBFB-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(F)cc1	403164	ZNOREXRHKZXVPC-UHFFFAOYSA-N	154.140	1.751	0	50	ADAA	in-vitro
CCOCCOC(=O)c1ccccc1	1583991	KPHLTQOKDPSIGL-UHFFFAOYSA-N	194.230	1.880	0	50	ADAA	in-vitro
Cc1ccc(N)nc1C	1621612	UZAOIPZZPZCFES-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CCOC(=O)c1noc2c1CCCC2	1721100	IBKOUOQPDXANCJ-UHFFFAOYSA-N	195.218	1.730	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)CCC2=O	2524862	SLLCLJRVOCBDTC-UHFFFAOYSA-N	176.171	1.514	0	50	ADAA	in-vitro
O=C1NCC[C@H]1c1ccccc1	3637780	BNWOFLCLCRHUTF-VIFPVBQESA-N	161.204	1.290	0	50	ADAA	in-vitro
O=C(O)c1cccc(-c2cc[nH]n2)c1	4200665	RXZRBZWATRFHCS-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vivo
Cc1cc(O)cc2c1C(=O)CO2	6760790	JANZWCJQQFVOPT-UHFFFAOYSA-N	164.160	1.276	0	50	ADAA	in-vitro
CCOC(=O)CCc1ccccn1	13214386	MWOKKDYGYSPXIO-UHFFFAOYSA-N	179.219	1.577	0	50	ADAA	in-vitro
Cn1ncc2c(F)cccc21	30677736	CMBZCBOBAXOMTI-UHFFFAOYSA-N	150.156	1.712	0	50	ADAA	in-vitro
CC(=O)c1ncccc1C	30678451	SYISHRLXIIZBHJ-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	in-vitro
N[C@@H]1CCc2ccc(O)cc21	34402437	MOUPGBDOLGDVNW-SECBINFHSA-N	149.193	1.338	0	50	ADAA	in-vitro
O=C(O)/C=C/CN1CCCCC1	34448994	NFZOHOJPYXFOQW-SNAWJCMRSA-N	169.224	1.113	0	50	ADAA	in-vitro
CC(=O)c1c[nH]c(C=O)c1	39068810	YTVCNLYEPORLTG-UHFFFAOYSA-N	137.138	1.030	0	50	ADAA	
CCC[C@H](O)C(=O)CC	39246853	FRWTZJVIDOITHW-ZETCQYMHSA-N	130.187	1.127	0	50	ADAA	
Cc1cc(Cl)cc(C(=O)O)n1	44787405	PEJDNNLWNHKKKF-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	
Nc1nc2cccc(C(=O)O)c2s1	59670073	VTUAYVWUPOHGAU-UHFFFAOYSA-N	194.215	1.577	0	50	ADAA	in-vitro
O=Cc1ccnc(F)c1Cl	71256432	DOENMPXZOORKGG-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	
NC1CC2(C1)CC(F)(F)C2	71373323	KNHIUDDGPFPSFP-UHFFFAOYSA-N	147.168	1.523	0	50	ADAA	in-vitro
O=C1N[C@H]2[C@@H]1CCCC[C@@H]1C[C@@H]12	71785453	BUUVFWUAISPEDW-XGEHTFHBSA-N	165.236	1.311	0	50	ADAA	
COC(=O)c1ncc(O)cc1Cl	75761040	RXNSZEHWKPGCGM-UHFFFAOYSA-N	187.582	1.227	0	50	ADAA	in-vitro
O=C1C[C@@H]2CSC[C@H]2C1	76575636	WGUHSXWRJNEGPK-PHDIDXHHSA-N	142.223	1.329	0	50	ADAA	in-vitro
NC(=O)Cc1c[nH]c2c(F)cccc12	82588541	KVUDZYMUMRRSBC-UHFFFAOYSA-N	192.193	1.335	0	50	ADAA	
COc1cc(Cl)ncc1CO	85436254	STELNDMAIYYQSV-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	
C1CC2(CCS1)CNC2	95644272	FGITVYSAKWMASC-UHFFFAOYSA-N	143.255	1.103	0	50	ADAA	in-vitro
CC(=O)CC(=O)c1[nH]cc(C)c1C	100661250	ZCONPMRAXZVJDA-UHFFFAOYSA-N	179.219	1.793	0	50	ADAA	
OC[C@@H]1CCC[C@H]1F	108279970	BXILJJQPTHFCDI-NTSWFWBYSA-N	118.151	1.117	0	50	ADAA	
C[C@@H]1CCN(C(C)(C)C)C[C@H]1O	147056985	TYIUEUAUKSQXAM-RKDXNWHRSA-N	171.284	1.488	0	50	ADAA	
CC[C@](O)(CN)CCC(F)(F)F	149993764	REDZMWGJNJWBII-ZCFIWIBFSA-N	185.189	1.429	0	50	ADAA	
O[C@@H]1C=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	216353859	SIRXYHBXRXZGJQ-WLRJLXCNSA-N	148.205	1.355	0	50	ADAA	
NC[C@H]1CC[C@@]2(C1)CC2(F)F	1772716040	JTFALWDASHYQFS-NKWVEPMBSA-N	161.195	1.771	0	50	ADAA	
N=c1[nH]c(C2CCC(=O)CC2)cs1	1857783648	JEZQVELEPQKUQA-UHFFFAOYSA-N	196.275	1.782	0	50	ADAA	
Nc1cccc2cnccc12	154819	DTVYNUOOZIKEEX-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vivo
O=C(O)CCc1cccc(O)c1	156346	QVWAEZJXDYOKEH-UHFFFAOYSA-N	166.176	1.409	0	50	ADAA	in-man,metabolite
CCOC(=O)c1ccc(NN)cc1	294814	JYYDHGMTXHCSKZ-UHFFFAOYSA-N	180.207	1.149	0	50	ADAA	in-vitro
CC(=O)OCCC(C)C	388082	MLFHJEHSLIIPHL-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
CCCC(N)(CCC)C(=O)O	1676518	CZHCGMZJLLOYJW-UHFFFAOYSA-N	159.229	1.369	0	50	ADAA	in-vitro
CC(=O)C[C@@H]1C=CCC1	2036659	LHAJIBPLECWWQP-MRVPVSSYSA-N	124.183	1.932	0	50	ADAA	in-vitro
c1cc(N2CCCC2)ccn1	3861504	RGUKYNXWOWSRET-UHFFFAOYSA-N	148.209	1.682	0	50	ADAA	
Nc1cc2c(cc1O)CCCC2	4050402	PYACPVPEDYPRRB-UHFFFAOYSA-N	163.220	1.853	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cc(C(=O)O)c1	4362888	DJSIZJKPKTXMII-UHFFFAOYSA-N	194.186	1.480	0	50	ADAA	in-vitro
Cc1noc(C)c1C(=O)NCC(C)C	13330326	NUSWWXDJPMLOOV-UHFFFAOYSA-N	196.250	1.677	0	50	ADAA	
CC(C)n1ccnc1	14516305	IPIORGCOGQZEHO-UHFFFAOYSA-N	110.160	1.464	0	50	ADAA	in-vitro
CCOc1ccc(N)cc1F	14630622	ASLWQZGYKULGPD-UHFFFAOYSA-N	155.172	1.807	0	50	ADAA	in-vitro
O=Cc1cc(Cl)nc(Cl)c1O	14982620	HPCFBIVANWQGDD-UHFFFAOYSA-N	192.001	1.907	0	50	ADAA	
Cc1nc2ccccn2c1CC(=O)O	19201748	CPGQJEFOEJTDBQ-UHFFFAOYSA-N	190.202	1.270	0	50	ADAA	in-vitro
CN1CCC[C@@H]1CN1CCCCC1	22586404	VCVPSRADUBPOKJ-LLVKDONJSA-N	182.311	1.567	0	50	ADAA	in-vitro
CCOC(=O)CNC1=NCCCCC1	26506444	CADHSHPFRPLEAO-UHFFFAOYSA-N	198.266	1.112	0	50	ADAA	
O=c1cc[nH]c2c(F)c(F)ccc12	32099934	FCMOETXRLDHWLW-UHFFFAOYSA-N	181.141	1.806	0	50	ADAA	in-vitro
CCc1ncsc1C(=O)O	34336860	JUJNNKYDFBHNOW-UHFFFAOYSA-N	157.194	1.404	0	50	ADAA	in-vitro
FC(F)Oc1cnc(Cl)nc1	96395120	WTSWSBPEZJCSMC-UHFFFAOYSA-N	180.541	1.731	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1C2	100787159	JESWDXIHOJGWBP-LYFYHCNISA-N	140.182	1.507	0	50	ADAA	in-vitro
CC(C)(C)c1ccnc(CN)c1	117495676	MSRNBXHJFPAVFJ-UHFFFAOYSA-N	164.252	1.838	0	50	ADAA	
Cc1cc(Cl)ncc1C(N)=O	138614994	BKAHTNNENHWXKB-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	
CC(=O)N1CCCc2ncccc21	147859599	IYFRMEWOOYTWHF-UHFFFAOYSA-N	176.219	1.381	0	50	ADAA	
Fc1ccccc1-c1nnco1	169239414	IIHYMHNZQMPNNH-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	
O=c1ncc2cccc(Cl)c2[nH]1	196304752	MSANDOGHHPTVFK-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
Cc1cc(N)ncc1C(F)F	238456906	MOPDNCNZUMCWMM-UHFFFAOYSA-N	158.151	1.910	0	50	ADAA	
CC[S@](=O)[C@@H]1CCCC[C@H]1N	238855304	RMUUQKVHLRUUME-XLDPMVHQSA-N	175.297	1.025	0	50	ADAA	in-vitro
O=C(O)c1nccc(OC2CCC2)n1	255190383	WXPPUZTYVAEPEQ-UHFFFAOYSA-N	194.190	1.106	0	50	ADAA	
NC[C@@H]1C[C@H]2C=C[C@H]1CC2	257793271	TUNLDEZLKDPINJ-CIUDSAMLSA-N	137.226	1.547	0	50	ADAA	
COC(=O)Cc1cc(C=O)ccc1F	396088427	CZIVTDJNGYXJRD-UHFFFAOYSA-N	196.177	1.354	0	50	ADAA	
Cc1csc2c(C(=O)O)ncnc12	521400514	LCRHGGQKONIOLN-UHFFFAOYSA-N	194.215	1.698	0	50	ADAA	
CC[C@H](C)C(=O)c1ncc(CO)s1	757122006	DDEMOFKKMBSYOW-LURJTMIESA-N	199.275	1.864	0	50	ADAA	
Cc1nc(C)c(CC(=O)O)s1	64846	VVEIGFCSKPLKGZ-UHFFFAOYSA-N	171.221	1.387	0	50	ADAA	in-vitro
O=C(O)c1ccc(C(=O)O)s1	145801	YCGAZNXXGKTASZ-UHFFFAOYSA-N	172.161	1.145	0	50	ADAA	in-vitro
COc1ccccc1O[C@@H](C)C(=O)O	265139	OPYAFQUFAKCNPN-ZETCQYMHSA-N	196.202	1.547	0	50	ADAA	biogenic,in-vitro
c1cnc(-n2nnc3ccccc32)nc1	337504	AVAYUDRDVVZJKT-UHFFFAOYSA-N	197.201	1.211	0	50	ADAA	
Cc1cccnc1C=O	1420519	JDYVLWWFVYNMTN-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
CCN[C@H](C)[C@H](O)c1ccccc1	2000764	BLJJUBZZYWYZNR-KOLCDFICSA-N	179.263	1.718	0	50	ADAA	in-vitro
NC[C@@]1(O)CCCc2ccccc21	2391811	JPSHSGBMKXSDOR-NSHDSACASA-N	177.247	1.169	0	50	ADAA	in-vitro
c1cc(CC2CCNCC2)ccn1	2513148	IZGBPYJZRFCEDQ-UHFFFAOYSA-N	176.263	1.624	0	50	ADAA	in-vitro
CCOC(CCCN(C)C)OCC	2567269	QKXMWBLNSPNBEY-UHFFFAOYSA-N	189.299	1.727	0	50	ADAA	in-vitro
Nc1ccccc1N1CCCC1=O	3888874	OFWIPSFSNBNOQC-UHFFFAOYSA-N	176.219	1.396	0	50	ADAA	in-vitro
c1ccc(CNn2cnnc2)cc1	4159321	SPDFDAGDXMPLTG-UHFFFAOYSA-N	174.207	1.022	0	50	ADAA	
CC(C)(C)OC(=O)N1CCC(=O)C1	4202590	JSOMVCDXPUXKIC-UHFFFAOYSA-N	185.223	1.196	0	50	ADAA	in-vitro
O=Cc1cnccc1Br	4208984	WKYVGBPCXOPWEA-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	
C[C@@]1(C(=O)O)C=CCCC1	5211586	WMAUMTLIDVHITM-MRVPVSSYSA-N	140.182	1.817	0	50	ADAA	
Cc1ccsc1CO	8727865	UAQJEIWAMCLVTE-UHFFFAOYSA-N	128.196	1.549	0	50	ADAA	in-vitro
Cc1cc(C=O)cc(C)n1	14982742	OFIMNDTVWZPKIN-UHFFFAOYSA-N	135.166	1.511	0	50	ADAA	in-vitro
Oc1cccc2cn[nH]c12	14985814	VEDLFQPHHBOHIR-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
Cc1cc(N)n(CC(C)C)n1	19090085	IWIDVCGRTHJZHX-UHFFFAOYSA-N	153.229	1.430	0	50	ADAA	in-vitro
c1cnn(CCC2CCNCC2)c1	19090623	PMCPBDFLUJGCTN-UHFFFAOYSA-N	179.267	1.273	0	50	ADAA	in-vitro
CC(C)CC(=O)c1ncnn1C	19091741	NNJQBZQMBOWKAP-UHFFFAOYSA-N	167.212	1.044	0	50	ADAA	in-vitro
CNc1nccc(Cl)n1	21303238	UKLSJMPZHKFSQJ-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
NCCc1nc2cc(F)ccc2o1	33420192	WYFWALGOHDUGNZ-UHFFFAOYSA-N	180.182	1.468	0	50	ADAA	in-vitro
OCc1c(F)cc(O)cc1F	39060480	RQMJWCOEDWMJLS-UHFFFAOYSA-N	160.119	1.163	0	50	ADAA	in-vitro
CCC[C@@H](CCCOC=O)OC=O	45070146	SBHWWGCHOTWPGV-VIFPVBQESA-N	188.223	1.281	0	50	ADAA	
CC[C@H](NC)C(F)(F)F	78678313	HBJRPYBKMFUJPL-BYPYZUCNSA-N	141.136	1.547	0	50	ADAA	
FC(F)[C@H]1CCCN1	95774701	BRJUDDAYKBMPMV-SCSAIBSYSA-N	121.130	1.004	0	50	ADAA	in-vitro
C1CCC2=C(C1)C[C@@H]1N[C@H]1C2	101042512	PIOHIXVHUAIZEO-UWVGGRQHSA-N	149.237	1.991	0	50	ADAA	
C[C@@H]1C[C@@H]2CC[C@H](C1)N2	145496681	CPTOIRJUTARRLY-RNLVFQAGSA-N	125.215	1.537	0	50	ADAA	
Cc1ccc(F)cc1Cn1cncn1	163943555	RAUYJSUKSNYHRC-UHFFFAOYSA-N	191.209	1.774	0	50	ADAA	
O=C(O)Cn1cnc2c(F)cccc21	214759485	JBKKJXMSTOTXQD-UHFFFAOYSA-N	194.165	1.260	0	50	ADAA	
C[C@H](O)C1[C@@H]2CCC[C@@H]12	229093404	YEZCKLBQWBGJHB-RRKCRQDMSA-N	126.199	1.413	0	50	ADAA	
O=Cc1ncoc1C(F)F	1772799868	VDAAOSLZZXVIFP-UHFFFAOYSA-N	147.080	1.425	0	50	ADAA	
Cc1cc(N)nn1-c1ccccc1	156118	RRYCYBOUQALXRP-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	in-vitro
CSCC(O)CSC	159497	BTQNSLFPJKRBQK-UHFFFAOYSA-N	152.284	1.073	0	50	ADAA	
OCc1cc2ccccc2cc1CO	393487	DTYJRRQQOLBRGH-UHFFFAOYSA-N	188.226	1.824	0	50	ADAA	in-vitro
CC(=O)Nc1ccc2c(c1)C(=O)OC2	480622	CLPDGZLMLHDCOY-UHFFFAOYSA-N	191.186	1.315	0	50	ADAA	
Cn1cc2cccc(N)c2n1	1393768	KNZJAZZOKTUEHM-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
C/C=C/OCC	1693281	XDHOEHJVXXTEDV-HWKANZROSA-N	86.134	1.557	0	50	ADAA	in-vitro
O=C(O)C1=Cc2ccccc2C1	2168371	BINGGEWUXWUXMJ-UHFFFAOYSA-N	160.172	1.711	0	50	ADAA	in-vitro
COC(=O)CCN1CCCC[C@H]1C	4896011	PJCRNZVEJBXMEZ-SECBINFHSA-N	185.267	1.424	0	50	ADAA	
CCOc1ccccc1NC(N)=S	5863669	VUWYZMBGSSVKLN-UHFFFAOYSA-N	196.275	1.741	0	50	ADAA	in-vitro
Oc1ccc2nccnc2c1	6513213	RQPVXTQTNVVKEJ-UHFFFAOYSA-N	146.149	1.335	0	50	ADAA	in-vitro
CCOc1ccc(CCCN)cc1	11596889	PKQQIAMKRBRFPQ-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
Cc1ccc(O[C@@H](C)C(N)=O)cc1C	12137876	VSLXOVLUFAEKNH-VIFPVBQESA-N	193.246	1.556	0	50	ADAA	in-vitro
COC(=O)Nc1ccccc1	16157438	IAGUPODHENSJEZ-UHFFFAOYSA-N	151.165	1.865	0	50	ADAA	
Cc1cc(F)ncc1C(=O)O	19721282	KFWMUBBPUAWTPO-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
CC1CCN(C[C@H](C)N)CC1	32553269	KLMZEKWPJSIPOG-VIFPVBQESA-N	156.273	1.066	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)N1CCC[C@H](C)C1	34925140	GKPBXOVUKKLFKG-UWVGGRQHSA-N	199.294	1.670	0	50	ADAA	
CCC1=CC=C[C@@H](CC)C(=O)N1	45027581	RGYKWJOCGFLDGA-MRVPVSSYSA-N	165.236	1.993	0	50	ADAA	
C[C@H]1C[C@H](Oc2ccccc2)C(=O)O1	71773647	ZRBXKBKAFHUKEJ-WPRPVWTQSA-N	192.214	1.769	0	50	ADAA	
CN1CCC[C@H]1c1nccnc1Cl	72343821	WXAVKCTVNBNXFM-ZETCQYMHSA-N	197.669	1.897	0	50	ADAA	
CSc1ccccc1OCCN	82504094	IKIYPTDCNNXUJN-UHFFFAOYSA-N	183.276	1.746	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H](N)CC1CC1	136875779	RCKUJSHNLSHNJR-QMMMGPOBSA-N	185.267	1.456	0	50	ADAA	
C[C@H]1CNS(=O)(=O)c2ccccc21	165312222	ILFFXZAFQGWLCO-ZETCQYMHSA-N	197.259	1.082	0	50	ADAA	
C=CC(=O)N1CC[C@H](C)[C@@H](OC)C1	230234098	CEKIURLMIFRADG-IUCAKERBSA-N	183.251	1.056	0	50	ADAA	
O=C(O)C[C@@H]1CC[C@@H]2C[C@H]12	238637360	GNNCMDYYBLMWKB-VQVTYTSYSA-N	140.182	1.507	0	50	ADAA	in-vitro
C=CC(=O)N1CCC(C)(OCC)CC1	308592857	WPAUSBQIDWAOOI-UHFFFAOYSA-N	197.278	1.590	0	50	ADAA	
CC(C)CCn1cnc(N)c1	685951097	IVVYZTGJUYQRQC-UHFFFAOYSA-N	153.229	1.511	0	50	ADAA	
CC(C)C[C@H](N)C1(O)CC(C)(C)C1	958528404	QZRYDCFKVPIDAG-VIFPVBQESA-N	185.311	1.911	0	50	ADAA	
C=CC(=O)Nc1cnn2c1CCCC2	1338394943	OSZWQNLNOOHWFZ-UHFFFAOYSA-N	191.234	1.344	0	50	ADAA	
c1ccc2nsnc2c1	151237	PDQRQJVPEFGVRK-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	in-vitro
OCCNc1nc2ccccc2s1	2053481	LLVFXPJHBXATPC-UHFFFAOYSA-N	194.259	1.701	0	50	ADAA	in-vitro
CCOC(=O)CCNCc1ccco1	2559208	CUWYCUOEHDOVAJ-UHFFFAOYSA-N	197.234	1.322	0	50	ADAA	in-vitro
c1ccc(-n2cnnc2)cc1	3174826	YAHHNSBXSDGEFB-UHFFFAOYSA-N	145.165	1.267	0	50	ADAA	
Nc1cccc2ncc(F)cc12	5161758	QXOIWROBEFMORO-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
COc1noc(C)c1C	5378459	SBCWDCREVVZPHB-UHFFFAOYSA-N	127.143	1.300	0	50	ADAA	
c1ccc2c(c1)nnn2[C@H]1CCCO1	5521182	QCKUGZRXHMHECE-SNVBAGLBSA-N	189.218	1.740	0	50	ADAA	
Cc1sc2nc[nH]c(=O)c2c1C	8826716	QAFMGDDXMIKGEY-UHFFFAOYSA-N	180.232	1.601	0	50	ADAA	in-vitro
CCN(CC)C(=O)c1ccccc1N	9330623	KHEWLEXQLKPLGN-UHFFFAOYSA-N	192.262	1.751	0	50	ADAA	in-vitro
Nc1ccc2ccccc2n1	19074717	GCMNJUJAKQGROZ-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	endogenous,in-man
Nc1ccc(O)c2c1CCCC2	39286343	OKGJUCMRAGHHTB-UHFFFAOYSA-N	163.220	1.853	0	50	ADAA	
COC(=O)[C@@]1(C)CCCCO1	40451284	GISSCGULKPIPJV-MRVPVSSYSA-N	158.197	1.119	0	50	ADAA	
COC(=O)c1cccc(F)c1C	44199679	ZNIXEVSMQRBBEM-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)c2cc[nH]c2n1	44700206	YCRQKZFBXVQIDE-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CN(C)C=C1C=CC=C1	57988143	UJXXVGXQTXQALL-UHFFFAOYSA-N	121.183	1.558	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(F)cc1	59014346	MXKVWVBHAZNMRF-UHFFFAOYSA-N	167.183	1.114	0	50	ADAA	
OCc1cnc(Cl)nc1Cl	84846887	YFWAJBZGZRKMJQ-UHFFFAOYSA-N	179.006	1.276	0	50	ADAA	in-vitro
COc1cnc(F)c(C=O)c1	90411413	BGSMTHVPPMDACW-UHFFFAOYSA-N	155.128	1.042	0	50	ADAA	in-vitro
O=C1C[C@H]2C=C[C@H]1CC2	100073734	UJVGEBBKXJLFPB-BQBZGAKWSA-N	122.167	1.542	0	50	ADAA	
O[C@@]1(C(F)(F)F)CCCCNC1	107460262	XYBXXPQPAHGYLJ-LURJTMIESA-N	183.173	1.053	0	50	ADAA	
CC(C)[C@H]1COC([C]2[CH][CH][CH][CH]2)=N1	136295539	XRJZHHLSHRUURJ-SNVBAGLBSA-N	176.239	1.845	0	50	ADAA	
CC1(C)CC2(CC[C@H]1O)OCCO2	144242980	OIWPLAXPMWMSQZ-MRVPVSSYSA-N	186.251	1.301	0	50	ADAA	
CCC(CC)[C@H](OC)C(=O)O	147861997	AFVQODCOYMZPKD-ZETCQYMHSA-N	160.213	1.522	0	50	ADAA	
Cc1nn(C)c2sc(C=O)cc12	198042242	YNNARZYNONKLIZ-UHFFFAOYSA-N	180.232	1.756	0	50	ADAA	
Nc1cnn2c1OCC1(CCC1)C2	606242785	IETBDEYGHHKXCT-UHFFFAOYSA-N	179.223	1.028	0	50	ADAA	
COC(=O)c1ccc(C2(N)CC2)o1	1535689671	XQPYIQHTLYUBHX-UHFFFAOYSA-N	181.191	1.014	0	50	ADAA	
C[C@@H]1C[C@H](CCC(=O)O)[C@@H](C)N1C	1772770022	NIHVXHZPCRQPES-HLTSFMKQSA-N	185.267	1.580	0	50	ADAA	
Nc1nonc1-c1ccc(Cl)cc1	75655	NLEBVIVMWGDDRK-UHFFFAOYSA-N	195.609	1.972	0	50	ADAA	in-vitro
Cc1ccc(C(N)=O)cc1	80859	UHBGYFCCKRAEHA-UHFFFAOYSA-N	135.166	1.094	0	50	ADAA	in-vitro
CCc1ccc(CCO)nc1	170285	OUJMXIPHUCDRAS-UHFFFAOYSA-N	151.209	1.179	0	50	ADAA	in-vitro
O=C1C[C@@H](c2ccccc2Cl)CN1	178839	BVCDQJGBLFWXEW-SSDOTTSWSA-N	195.649	1.944	0	50	ADAA	
C[C@H](Cc1ccccc1)NC=O	270442	SGSYPSYCGPLSML-SECBINFHSA-N	163.220	1.364	0	50	ADAA	in-man
NCCc1ccccc1F	389782	RIKUOLJPJNVTEP-UHFFFAOYSA-N	139.173	1.327	0	50	ADAA	in-vitro
CCCn1ncc(C)c1N	806923	KUKRPMVQKPWSLT-UHFFFAOYSA-N	139.202	1.184	0	50	ADAA	in-vitro
C1CC2CCC1O2	1685143	YPWFNLSXQIGJCK-UHFFFAOYSA-N	98.145	1.328	0	50	ADAA	in-vitro
CCOC(=O)C(F)(F)C(F)(F)F	1847426	DBOFMRQAMAZKQY-UHFFFAOYSA-N	192.083	1.747	0	50	ADAA	
Cc1ccccc1C[C@H](N)CC(=O)O	2385945	PBGLTHUKEHCADU-JTQLQIEISA-N	193.246	1.340	0	50	ADAA	
COc1cc(N)ccc1-c1cnco1	2518269	KYCMMXMEXWSPCV-UHFFFAOYSA-N	190.202	1.932	0	50	ADAA	in-vivo
Fc1ccncc1Cl	2540648	UKQHXVNMBBOXMF-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
Cc1cc(C)c(OCCN)c(C)c1	4689828	NWFGWNKUWSKFLT-UHFFFAOYSA-N	179.263	1.949	0	50	ADAA	
FC(F)(F)[C@H]1CCCCN1	12404966	NAXDEFXCCITWEU-RXMQYKEDSA-N	153.147	1.691	0	50	ADAA	in-vitro
COc1cc2c(cc1C=O)OCC2	34075923	XKVOXIQSQKKORO-UHFFFAOYSA-N	178.187	1.443	0	50	ADAA	
CCO[C@H]1C[C@H](N)C1(C)C	68576902	YUAPUZDWVJWNRH-BQBZGAKWSA-N	143.230	1.149	0	50	ADAA	in-vitro
Cc1cc(N)c(F)cn1	71256063	UQCCFTSJZJJSJI-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
O=C(O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	71785642	IQTLWVGPDBQIMN-VEVYYDQMSA-N	174.199	1.615	0	50	ADAA	
Cc1nc(Cl)nc2[nH]ncc12	113027156	RTCWAHAVYJECNZ-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	in-vitro
N#CNC(=N)c1cccc(Cl)c1	143280129	XEVLLOLCCFWLQR-UHFFFAOYSA-N	179.610	1.736	0	50	ADAA	
COc1nc(C)c([N+](=O)[O-])c(C)n1	146757404	KPLDTEBEKUVBDS-UHFFFAOYSA-N	183.167	1.010	0	50	ADAA	
COc1nccc(Cl)c1OC	214903022	WNYHSUPTUIRHMC-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	
NCC[C@@H]1CC1(Cl)Cl	306249480	DQYYLSNTRCSJPX-SCSAIBSYSA-N	154.040	1.529	0	50	ADAA	
CCC1(Nc2cc(F)ncn2)CC1	307493634	ATJQCLHTTQHMQA-UHFFFAOYSA-N	181.214	1.970	0	50	ADAA	
CC(C)[C@@H](C)n1ncc(N)n1	685952666	OXRVTMCDDDTRDY-ZCFIWIBFSA-N	154.217	1.077	0	50	ADAA	
C=CC(=O)N[C@@H](C)c1ccnc(C)n1	1875366584	DDEWTUIPQDNNIU-ZETCQYMHSA-N	191.234	1.148	0	50	ADAA	
c1cncc(CNCc2ccncc2)c1	333233	HTIBRCUBBWLXNE-UHFFFAOYSA-N	199.257	1.766	0	50	ADAA	
C[C@H]1Oc2ccccc2C[C@H]1N(C)C	2014913	FDJAKSHVOONYHX-MWLCHTKSSA-N	191.274	1.940	0	50	ADAA	in-man
CCCC[C@H](C)C(=O)O	2037750	CVKMFSAVYPAZTQ-LURJTMIESA-N	130.187	1.897	0	50	ADAA	endogenous,in-man
O=C(O)CCn1cc(Cl)cn1	2549514	JFKQKQVXRVGXGC-UHFFFAOYSA-N	174.587	1.011	0	50	ADAA	in-vitro
CCCO[C@@H]1CCCNC1	6667687	LFSCFVYWENCMOK-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
C[C@H]1CCC[C@H](C)N1CCC(=O)O	11958170	KLFBXOOZFAFSOP-IUCAKERBSA-N	185.267	1.724	0	50	ADAA	
Cn1ccc2c(C=O)cccc21	12370305	GFTNSZIYQMJJMD-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	in-vitro
CCCNn1c(C)n[nH]c1=S	12396540	DBBFZDQQJDWSKD-UHFFFAOYSA-N	172.257	1.203	0	50	ADAA	in-vitro
Oc1ccccc1-c1ccn[nH]1	12958528	LKTJPAUDNOBJAZ-UHFFFAOYSA-N	160.176	1.782	0	50	ADAA	in-vitro
Cc1ccc2nc(CO)[nH]c2c1C	15635516	DXIFJQQSMWQYTC-UHFFFAOYSA-N	176.219	1.672	0	50	ADAA	in-vitro
COc1ccc2c(c1)cc(C=O)n2C	16941651	BPFVJINOLTXHPJ-UHFFFAOYSA-N	189.214	1.999	0	50	ADAA	in-vitro
CCCC[C@H]1C[C@@H]1C(=O)O	19093878	LITGHZCLHRJIAM-BQBZGAKWSA-N	142.198	1.897	0	50	ADAA	in-vitro
Nc1ncccc1C(=O)c1ccccc1	20272851	KROYVOKHXIFHMV-UHFFFAOYSA-N	198.225	1.895	0	50	ADAA	in-vitro
COC(=O)CCN1[C@@H](C)CCC[C@@H]1C	20433393	WQTQTYMJDRTYQY-UWVGGRQHSA-N	199.294	1.812	0	50	ADAA	
NCc1ccnc(Br)c1	21984943	OEOAEMBKKWPLSZ-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
Nc1ccc2c(c1)OCCC2=O	36142530	WLUVVHKCJKLREB-UHFFFAOYSA-N	163.176	1.234	0	50	ADAA	
COC(=O)/C=C(\N)c1ccccc1	39235180	KMNFUCPXSBCOOU-CLFYSBASSA-N	177.203	1.159	0	50	ADAA	in-vitro
CCOC(=O)c1ccc2c(c1)CNC2	44138532	ONPFYAZYJKDTAQ-UHFFFAOYSA-N	191.230	1.467	0	50	ADAA	in-vitro
O=Cc1cccc(N2CCOC2=O)c1	59683940	DJXLUGPIETVTGK-UHFFFAOYSA-N	191.186	1.456	0	50	ADAA	
CC(=O)CC(=O)C(F)(F)F	100009340	SHXHPUAKLCCLDV-UHFFFAOYSA-N	154.087	1.097	0	50	ADAA	
C[C@H]1C[C@@H](C)C[C@@](CN)(CC(=O)O)C1	101804926	RITSSYUURQCBAD-JZYVYDRUSA-N	199.294	1.862	0	50	ADAA	
O=C(O)/C=C\C1CCCC1	112981909	MPRHIJJKVGFXRS-WAYWQWQTSA-N	140.182	1.817	0	50	ADAA	
O=C1C[C@H]2C[C@@H](C1)CC1(C2)OCCO1	135717729	LNBKOECPIAUOMQ-DTORHVGOSA-N	196.246	1.509	0	50	ADAA	
O=Cc1cnc(C(F)F)s1	213833941	FOMJAABIHVFCND-UHFFFAOYSA-N	163.148	1.893	0	50	ADAA	
O=C(O)c1cnc(C(F)F)s1	214195518	IKIWPZTVHMTSNA-UHFFFAOYSA-N	179.147	1.779	0	50	ADAA	
Nc1nc2cc(Cl)cc(C=O)c2o1	228903033	GKDLBKZSCZLIKN-UHFFFAOYSA-N	196.593	1.876	0	50	ADAA	
O=C1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	238833276	ALLCQFOCFFLGDR-AZRUVXNYSA-N	136.194	1.622	0	50	ADAA	
N[C@H]1[C@@H]2c3ccc(Cl)cc3C[C@H]21	521398783	NFKBEAYOJHULMN-OPRDCNLKSA-N	179.650	1.937	0	50	ADAA	
CC[C@@H](C)n1cnc(N)c1	685951033	BYQJKPHCQJVQLQ-ZCFIWIBFSA-N	139.202	1.436	0	50	ADAA	
C/C=C/C1=C(Cl)[C@@H](O)C[C@@H]1O	2332925164	ZIZLIEMJMRKZTA-VHJVCUAWSA-N	174.627	1.181	0	50	ADAA	
CCOC(=O)c1cc(C)on1	118737	OCCIGHIQVMLYBZ-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
S=C(S)N1CCCC1	388258	VSWDORGPIHIGNW-UHFFFAOYSA-N	147.268	1.297	0	50	ADAA	investigational
CCC[C@@H](O)c1ccc[n+]([O-])c1	397402	CVQSIKDLYPYIJN-SECBINFHSA-N	167.208	1.154	0	50	ADAA	
Cc1cccc(Cn2ccc(N)n2)c1	1432180	SIBWFPZUZFRWBH-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
COCCc1ccccn1	1666110	QRBVCAWHUSTDOT-UHFFFAOYSA-N	137.182	1.271	0	50	ADAA	in-man
CC(C)(Br)C(=O)O	1672520	XXSPGBOGLXKMDU-UHFFFAOYSA-N	167.002	1.245	0	50	ADAA	in-vitro
COC(=O)CCNc1ccccc1	1727946	TWAMXXLZDQNMCF-UHFFFAOYSA-N	179.219	1.662	0	50	ADAA	in-vitro
CCC/C=C/CC(=O)O	2011316	BCYXFRMDZWKZSF-SNAWJCMRSA-N	128.171	1.817	0	50	ADAA	in-vitro
CCOc1c(CCN)cccc1OC	2534093	ZAFQGFANJDACBB-UHFFFAOYSA-N	195.262	1.595	0	50	ADAA	in-vitro
c1cc([C@H]2CCCN2)ccn1	3732215	GDGNPIOGJLCICG-SECBINFHSA-N	148.209	1.506	0	50	ADAA	in-vitro
OCc1cccc(N2CCOCC2)c1	4271698	MXBVALXTJZMIJB-UHFFFAOYSA-N	193.246	1.016	0	50	ADAA	in-vitro
O=c1ccc2c(O)cc(O)cc2o1	6093474	KIQQFVJHWNCGAU-UHFFFAOYSA-N	178.143	1.204	0	50	ADAA	biogenic,in-vitro
COCCC[C@H]1CCCCN1	8378607	YECWYDXDKXESES-SECBINFHSA-N	157.257	1.555	0	50	ADAA	in-vitro
COCC(=O)Nc1ccc(C)c(N)c1	8703530	ORUJAIRJOZFFIK-UHFFFAOYSA-N	194.234	1.162	0	50	ADAA	in-vitro
Cn1cccc1CNC1CC1	12351911	IGTVNSXIKUIBOJ-UHFFFAOYSA-N	150.225	1.277	0	50	ADAA	
COC(=O)CCc1ccc(F)cc1	15014944	XCRXMWBQKYTDFI-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	in-vitro
NCc1ccc2[nH]ccc2n1	16678145	FTMDDRRFHNBYFI-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CCNCCOc1ccccc1C	19094372	RSRVZPHVIXDLKN-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
COc1cccc(-c2cn[nH]c2N)c1	20244097	LYOAJAJFWJZMIS-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	
COC(=O)C1Cc2ccccc2C1	34049713	RMOPJLIMRSAIMD-UHFFFAOYSA-N	176.215	1.574	0	50	ADAA	in-vitro
N[C@@H](Cn1ccnc1)c1ccccc1	38808859	NYQHWEIQMDYXSR-NSHDSACASA-N	187.246	1.583	0	50	ADAA	
CN(C#N)Cc1ccccc1	39242032	WXUFJHLDRGSBEC-UHFFFAOYSA-N	146.193	1.599	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)n1cccc1C=O	40488289	CTNICYZNJBUCOQ-QMMMGPOBSA-N	195.218	1.425	0	50	ADAA	
Nc1ccc(C(F)(F)F)cc1CO	59796810	GXZAQGCLEZPQKH-UHFFFAOYSA-N	191.152	1.780	0	50	ADAA	
OCc1ncc(Cl)s1	83137584	FTFSPIOBBWGKLE-UHFFFAOYSA-N	149.602	1.289	0	50	ADAA	in-vitro
O=C1CC(=O)CC2(CCCC2)C1	100174292	OSKDRFHEYJSVBB-UHFFFAOYSA-N	166.220	1.869	0	50	ADAA	
C[n+]1ccc(N2CCCC2)cc1	147742213	DQCOVLQZSZJHTC-UHFFFAOYSA-N	163.244	1.111	0	50	ADAA	
C[C@@]1(N)CCC(F)(F)C1	213576439	KDRXWGKMPVQOAB-RXMQYKEDSA-N	135.157	1.523	0	50	ADAA	
COC(=O)c1ncn2cc(C)ccc12	260285064	CAXQMMOIWKYXEG-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
Nc1n[nH]c2ccc(F)c(Cl)c12	261507890	NIVIOGYLIZMNSR-UHFFFAOYSA-N	185.589	1.938	0	50	ADAA	
N[C@H]1C[C@H]1c1ccnn1-c1ccccc1	263619747	ULUNAKUGKIQXAL-MNOVXSKESA-N	199.257	1.687	0	50	ADAA	
C=CC(=O)N(C)CC1=CCSC1	1335323943	KSOJKEMTATXKPK-UHFFFAOYSA-N	183.276	1.304	0	50	ADAA	
O=C(O)[C@H]1CC2CCC1CC2	136486	PNKGHXVHKCJNBW-RRQHEKLDSA-N	154.209	1.897	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccnc1	156955	RPWXYCRIAGBAGY-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	in-vitro
CC(C)c1ccc(S(N)(=O)=O)cc1	284493	WVOWEROKBOQYLJ-UHFFFAOYSA-N	199.275	1.457	0	50	ADAA	in-vitro
c1ccc2ocnc2c1	404297	BCMCBBGGLRIHSE-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
C[C@@H](N)c1ccncc1	801645	HIZMJYQEHFJWQY-ZCFIWIBFSA-N	122.171	1.101	0	50	ADAA	in-vitro
CC[C@H](C)[C@H](CC)C(N)=O	1664879	QRCJOCOSPZMDJY-BQBZGAKWSA-N	143.230	1.544	0	50	ADAA	investigational
Cc1cc(C(=O)O)c(CCCN)s1	1867666	QTOOFVHNLJNCHA-UHFFFAOYSA-N	199.275	1.646	0	50	ADAA	
CC(=O)NCCOc1ccc(C)cc1	2023152	ZAPFOLMPTJGPGD-UHFFFAOYSA-N	193.246	1.510	0	50	ADAA	
Cc1nc(Cl)ccc1N	2384072	QVCIIOZINFCMDJ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	
Cn1cc(C(=O)O)c(C(F)(F)F)n1	2388286	FZNKJQNEJGXCJH-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	in-vitro
CCCCCS(=O)(=O)O	2539606	RJQRCOMHVBLQIH-UHFFFAOYSA-N	152.215	1.064	0	50	ADAA	in-vitro
Cc1c(Cl)cnn1[C@H](C)C(=O)O	2549501	GTNFPPNAZPLJKR-RXMQYKEDSA-N	188.614	1.491	0	50	ADAA	
O=C1CCN(c2ccc(F)cc2)CC1	2559656	OLYMDXQWTWIJHJ-UHFFFAOYSA-N	193.221	1.995	0	50	ADAA	in-vitro
CCOc1cc(OC)ccc1C=O	2566017	QXAVANUCHWRYFF-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	in-vitro
CNCC(=O)Nc1ccc(C)cc1	3271011	ZBYCJXKBBVZZOF-UHFFFAOYSA-N	178.235	1.153	0	50	ADAA	
N[C@H](C(=O)O)c1c[nH]c2ccccc12	4202348	AIZGBPJAKQNCSD-VIFPVBQESA-N	190.202	1.252	0	50	ADAA	in-vitro
C[S@](=O)c1ccc(C(=O)O)cc1	4205248	DTKRTQFUPNGBLZ-GFCCVEGCSA-N	184.216	1.122	0	50	ADAA	
O=Nc1ccc(O)c(N=O)c1O	4403025	IBZJGOGLCABLDJ-UHFFFAOYSA-N	168.108	1.894	0	50	ADAA	
C[C@H]1CC[C@@H](C)C[C@H]1O	4743561	RUADGOLRFXTMCY-GJMOJQLCSA-N	128.215	1.803	0	50	ADAA	in-vitro
COc1cnc2[nH]ccc2c1	6643334	AFUFCCUQHGSNAN-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(N)cc1	6732180	CDSPOZXUDJUBEZ-LURJTMIESA-N	136.198	1.289	0	50	ADAA	in-vitro
C[C@@H](NO)c1ccco1	6744114	YZFFDDLGEYKSJI-RXMQYKEDSA-N	127.143	1.319	0	50	ADAA	
CC(C)CNCc1ccccn1	6858908	CBSNWEWHYJBTFH-UHFFFAOYSA-N	164.252	1.827	0	50	ADAA	in-vitro
C/C=C(\C)C(=O)OC	12358698	YYJWBYNQJLBIGS-SNAWJCMRSA-N	114.144	1.126	0	50	ADAA	
Cc1ccc([C@H](C)N)cn1	13378664	GLTIIUKSLNSXKM-ZETCQYMHSA-N	136.198	1.410	0	50	ADAA	in-vitro
Cc1c(O)cccc1C=O	32174112	ZRYCRPNCXLQHPN-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
OCc1cnc(-c2ccccc2F)[nH]1	34061162	MIJZSYGWJLLISN-UHFFFAOYSA-N	192.193	1.708	0	50	ADAA	
COC(=O)[C@@]1(C)CC[C@@H](C)C1=O	34592308	UOVZDAQFOIXQDT-MUWHJKNJSA-N	170.208	1.165	0	50	ADAA	
CC(=O)C1CCOCC1	39068351	VNMXIOWPBADSIC-UHFFFAOYSA-N	128.171	1.002	0	50	ADAA	in-vitro
CNc1nnc(C(C)C)s1	39140567	BBLUGQBCSCBONW-UHFFFAOYSA-N	157.242	1.703	0	50	ADAA	in-vitro
O=C1CCNc2nc(Cl)ccc21	39255212	CUDIJCORCZREIG-UHFFFAOYSA-N	182.610	1.733	0	50	ADAA	in-vitro
Cc1cccnc1[C@@H](C)O	43620291	IOJACGZRBVGLNH-SSDOTTSWSA-N	137.182	1.443	0	50	ADAA	
COC(=O)c1ccc2[nH]ncc2c1F	89196897	LMALPYKUYVAWGI-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
Clc1ccnc2c1NCCO2	95835825	JHUDRTBDOODNSF-UHFFFAOYSA-N	170.599	1.539	0	50	ADAA	in-vitro
OC[C@@H]1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2C[C@H]1CO	101192717	ZFZDWMXUMXACHS-VXXUGFECSA-N	196.290	1.269	0	50	ADAA	
C[C@@H](O)c1cc(Cl)ccn1	117996462	SHGCCYFIQMOVEM-RXMQYKEDSA-N	157.600	1.788	0	50	ADAA	
OC1CCC2(CCNCC2)CC1	219424192	DCUNNHBUNDXOHB-UHFFFAOYSA-N	169.268	1.291	0	50	ADAA	in-vitro
N[C@H](c1cccs1)C1(CO)CCC1	259588699	WNIGKMOZOAOZOL-SECBINFHSA-N	197.303	1.911	0	50	ADAA	
N[C@@H](c1ccccn1)c1cscn1	306803293	VTZMMJPVFYJXRY-VIFPVBQESA-N	191.259	1.586	0	50	ADAA	
N[C@H]1C[C@@H](C(F)(F)F)C1	606301575	MJHSTECNTRJFSB-ZXZARUISSA-N	139.120	1.286	0	50	ADAA	
CCCc1ncncc1C(=O)OC	675063924	UCXNYUWBGSNRNO-UHFFFAOYSA-N	180.207	1.216	0	50	ADAA	
F[C@@]12CC[C@@H](CNC1)C2	1775954759	GQWUSYWHNLHGFB-RNFRBKRXSA-N	129.178	1.098	0	50	ADAA	
CCOc1ccccc1NN	91944	GWJSCRPGAMICGI-UHFFFAOYSA-N	152.197	1.371	0	50	ADAA	in-vitro
COc1cccc(OC)c1OC	152503	CRUILBNAQILVHZ-UHFFFAOYSA-N	168.192	1.712	0	50	ADAA	biogenic,in-vitro
CNc1cccc(CN)c1	153945	XDEDGESLTYFNGL-UHFFFAOYSA-N	136.198	1.187	0	50	ADAA	in-vitro
CCCc1ccc(C(N)=S)cn1	312931	YKQPQSBHECIJFA-UHFFFAOYSA-N	180.276	1.668	0	50	ADAA	
CN(C)CCC(=O)C1(O)CCCCC1	1423333	IKTNSNACZWDPHO-UHFFFAOYSA-N	199.294	1.202	0	50	ADAA	
COc1cc2c(cc1O)C(=O)CC2	1865501	FEUMSMHGLKFCLZ-UHFFFAOYSA-N	178.187	1.530	0	50	ADAA	in-vitro
N[C@H](C(=O)O)c1cc(F)ccc1F	2560147	FSTDRNWTSCJIRN-ZETCQYMHSA-N	187.145	1.049	0	50	ADAA	biogenic
Oc1cncc(Br)c1	2566952	VNYBIBSZZDAEOK-UHFFFAOYSA-N	173.997	1.550	0	50	ADAA	in-vitro
CCn1nc(C)c(CNC)c1C	2578435	GMTGJNZXFRIXQA-UHFFFAOYSA-N	167.256	1.239	0	50	ADAA	in-vitro
C[C@@H]1O[C@]2(CS1)CN1CCC2CC1	3792909	WUTYZMFRCNBCHQ-SCZZXKLOSA-N	199.319	1.560	0	50	ADAA	in-vitro
CCCc1n[nH]cc1C=O	4243541	NIWZBRGCLHKEHG-UHFFFAOYSA-N	138.170	1.175	0	50	ADAA	in-vitro
O=C(O)CCN1CCCCCC1	4502688	XQLMHRJUEUXBPF-UHFFFAOYSA-N	171.240	1.337	0	50	ADAA	in-vitro
Nc1cc(-c2ccco2)n[nH]1	4695246	XJNZHICOWTVWOX-UHFFFAOYSA-N	149.153	1.252	0	50	ADAA	in-vitro
O=C(O)c1cc2ccccc2c(=O)[nH]1	8628049	KYWCUACNBIYDNL-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
c1cnn(C2CCCC2)c1	12396671	JZSAQAFZTUPWAR-UHFFFAOYSA-N	136.198	1.998	0	50	ADAA	in-vitro
CC(=O)N1CCCCC[C@@]1(C)C(=O)O	16696774	GRBDSYXZRZQYFL-JTQLQIEISA-N	199.250	1.252	0	50	ADAA	in-vitro
Cc1ccc2c(c1)c(C(=O)O)nn2C	19092625	WNBAJBKNPZUTIB-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	in-vitro
CCNCCOc1ccccc1OC	19094157	KVFTZNUFVREYKY-UHFFFAOYSA-N	195.262	1.684	0	50	ADAA	in-vitro
COc1ccc(S)c(OC)c1	19735366	FZHTUELUUNCLRZ-UHFFFAOYSA-N	170.233	1.993	0	50	ADAA	in-vitro
Nc1ccc(F)c(F)c1CC(=O)O	21985411	NOFDHMCJUZZSIV-UHFFFAOYSA-N	187.145	1.174	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CCC[C@@H]1O	21991304	NUYWPLSBEHXOHO-ZETCQYMHSA-N	187.239	1.336	0	50	ADAA	in-vitro
O=C(O)CCC(=O)OCc1ccco1	22015386	CMUQXYUYVOARNC-UHFFFAOYSA-N	198.174	1.188	0	50	ADAA	
ClC(Cl)(Cl)[C@H]1NCCO1	25624500	YFZMDNJBQWEQRG-VKHMYHEASA-N	190.457	1.303	0	50	ADAA	
Nc1cnccc1-c1ccncc1	34111667	SBAXPGZWSYZUPA-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	
O[C@H]1CCC[C@H]1c1ccccn1	39644519	GRSUKJPGLIHJRZ-WPRPVWTQSA-N	163.220	1.710	0	50	ADAA	in-vitro
COC(=O)c1ccc(C=O)c(Cl)c1	59143707	HTBWDEJOUJMERN-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	in-vitro
COC(=O)c1cc(C)cnc1OC	95495988	FWBSCYBDOKZJGQ-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	in-vitro
COC(=O)[C@H]1CC[C@@H](C(=O)O)CC1	100025311	ZQJNPHCQABYENK-LJGSYFOKSA-N	186.207	1.050	0	50	ADAA	in-vitro
COC(=O)N1[C@@H]2CC=CC[C@H]21	100238363	XIKKUZSZNLGOSW-RNFRBKRXSA-N	153.181	1.156	0	50	ADAA	
Cc1nc(COCC(=O)O)cs1	156712052	XPSHNNUFIXMVBP-UHFFFAOYSA-N	187.220	1.053	0	50	ADAA	
O=Cc1ccc(N2CC(F)(F)C2)cn1	169725616	GERRZAWZJOOEQV-UHFFFAOYSA-N	198.172	1.349	0	50	ADAA	
OCc1ccc([C@@H]2CCCNC2)cc1	214653973	DFEODOCTTYXQNJ-GFCCVEGCSA-N	191.274	1.646	0	50	ADAA	
C[C@@H]1C[C@H](C(=O)O)[C@H](C(F)(F)F)O1	242677130	SZLZLZIJPPASSM-MROZADKFSA-N	198.140	1.427	0	50	ADAA	
C[C@@H]1CCCN(C[C@H]2CCCNC2)C1	247960233	CYIPMFGUWLWJBY-NEPJUHHUSA-N	196.338	1.718	0	50	ADAA	
C[C@]1(O)C[C@@H]2C=CC=C[C@@H]3[C@H]2[C@@H]31	247990031	AJGYVRXFOJUVIG-HWUMTFDVSA-N	162.232	1.746	0	50	ADAA	
CCO[C@@H]1CC(=O)CC[C@@H]1C	725361798	NRDBLAJODATGAW-IONNQARKSA-N	156.225	1.781	0	50	ADAA	
CC1([C@@H]2CCCNC2)CC1	1535823195	MLLLPSIIDFDSEJ-MRVPVSSYSA-N	139.242	1.786	0	50	ADAA	
O=C1C[C@@H](C(=O)O)C2(CCC2)C1	1772715967	DXANCIYLEXBBRK-ZETCQYMHSA-N	168.192	1.220	0	50	ADAA	
N[C@H](Cc1ccc(Cl)cc1)C(=O)O	290	NIGWMJHCCYYCSF-MRVPVSSYSA-N	199.637	1.294	0	50	ADAA	biogenic,in-man
Cc1c(Cl)cccc1NN	85244	OTKORKMZHLQZQS-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
C[C@H]1Cc2ccccc2C(=O)N1	270437	BWWCBNZSMWMIKH-ZETCQYMHSA-N	161.204	1.361	0	50	ADAA	in-vitro
c1ccc2c(c1)nc1n2CCC1	297005	RUFZNDNBXKOZQV-UHFFFAOYSA-N	158.204	1.983	0	50	ADAA	in-vitro
CC1(C)C[C@@H](N)C[C@](C)(CN)C1	388121	RNLHGQLZWXBQNY-SCZZXKLOSA-N	170.300	1.489	0	50	ADAA	in-vitro
N[C@H](CCC1CCCCC1)C(=O)O	388738	MXHKOHWUQAULOV-SECBINFHSA-N	185.267	1.759	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2ccccc21	389501	NYOXTUZNVYEODT-MRVPVSSYSA-N	148.161	1.411	0	50	ADAA	in-vitro
CC[C@@H](C)CC(=O)O	391783	IGIDLTISMCAULB-RXMQYKEDSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
CCOC[C@@H]1CCCO1	2160083	VUFKMYLDDDNUJS-ZETCQYMHSA-N	130.187	1.202	0	50	ADAA	
O=C(O)/C=C/c1cc(O)cc(O)c1	2504951	MFFCZSWTQMCKFP-OWOJBTEDSA-N	180.159	1.196	0	50	ADAA	in-vitro
COc1c(F)cccc1F	2512335	IOBWAHRFIPQEQL-UHFFFAOYSA-N	144.120	1.973	0	50	ADAA	in-vitro
CCc1ccc2c(c1)C(=O)C(=O)N2	2573265	XDGNFZUIJHZHHP-UHFFFAOYSA-N	175.187	1.384	0	50	ADAA	in-vitro
O=Cc1ccc(Cl)cc1O	4290770	QNZWAJZEJAOVPN-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
C[C@H](CO)CN1CCCCC1	5735116	OYKSDWPYPAQPRX-VIFPVBQESA-N	157.257	1.101	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(C)cc1	5794197	XVBDNKODNGFLTH-UHFFFAOYSA-N	163.220	1.284	0	50	ADAA	
O=C(C1CC1)C(F)(F)F	8700957	LMJNTMDORMMGOX-UHFFFAOYSA-N	138.088	1.528	0	50	ADAA	
N[C@@H](CCO)c1ccccc1Cl	12649330	MJTCBVJNSSTRIS-VIFPVBQESA-N	185.654	1.722	0	50	ADAA	in-vitro
c1cncc([C@H]2CCNC2)c1	15020646	JNZDYUPZUHCHFK-VIFPVBQESA-N	148.209	1.159	0	50	ADAA	in-vitro
O=c1[nH]cnc2cccc(F)c12	16159494	UXEZULVIMJVIFB-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
Oc1nnc(-c2ccccc2)o1	18272321	RFJQGIYJJLWZJP-UHFFFAOYSA-N	162.148	1.442	0	50	ADAA	
CC(C)NCCN1C[C@H](C)C[C@@H](C)C1	32445524	SXKFQRVOTMKEQZ-VXGBXAGGSA-N	198.354	1.962	0	50	ADAA	in-vitro
Cc1cccnc1[C@H]1CCCN1	32914757	QIQHWGGROIBWSH-SECBINFHSA-N	162.236	1.815	0	50	ADAA	
Cc1cccc2c1C(=O)CCO2	44603721	ZFVQMWINGWSVPO-UHFFFAOYSA-N	162.188	1.960	0	50	ADAA	in-vitro
FC(F)(F)c1n[nH]c2ncccc12	51971898	TVDKAMJFPZJIKB-UHFFFAOYSA-N	187.124	1.977	0	50	ADAA	in-vitro
O=C(O)C1(c2ccc(F)cc2)COC1	76636762	SNRWYJJNIIPGDM-UHFFFAOYSA-N	196.177	1.178	0	50	ADAA	
Nc1cccc2ncc(C(=O)O)cc12	84308535	KQHMZYFYTXCZQM-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
COC(=O)c1cc2cc(F)cnc2[nH]1	95629962	ZVLYVFAFWIZUJP-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
Oc1ccc2c(c1)OC(F)(F)O2	118594176	GEHVTOIGEVNIEQ-UHFFFAOYSA-N	174.102	1.714	0	50	ADAA	in-vitro
O=C(O)c1cc(S)ccc1F	125087432	VDMTWWJCXRZJEC-UHFFFAOYSA-N	172.180	1.813	0	50	ADAA	in-vitro
Cc1cn(C)c2nc(Cl)ncc12	238490781	GMMYPRJUKOJETH-UHFFFAOYSA-N	181.626	1.930	0	50	ADAA	in-vitro
NCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2N	238621619	WUAICOBHXBRZAO-LUZJOVDZSA-N	180.295	1.099	0	50	ADAA	
NC1C[C@H]2CC(F)C[C@@H]2C1	257819609	FJEZIIVXZSHWCW-INFAEJQFSA-N	143.205	1.472	0	50	ADAA	
CNCc1ccnc(F)c1F	575492095	UPUBCRGKNANROL-UHFFFAOYSA-N	158.151	1.079	0	50	ADAA	
C=CC(=O)NC[C@@H]1C[C@@H](C)O[C@@H]1C	686362192	OPCMMCZIURSEQB-HLTSFMKQSA-N	183.251	1.102	0	50	ADAA	
Cc1ccc2nc(C=O)cn2c1	337614	HKUAEJRVNCGGAX-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	
CC[C@H](O)C(=O)OC(C)(C)C	388768	UPRLOYNUXQZAPJ-LURJTMIESA-N	160.213	1.099	0	50	ADAA	
C[C@H]1CCC[C@@H](C)N1C=O	394259	ZZSRDYOYTXLWMU-OCAPTIKFSA-N	141.214	1.406	0	50	ADAA	
O=S1(=O)C=C[C@H](c2ccccc2)C1	1236547	GMEWRVSTRDCOQR-JTQLQIEISA-N	194.255	1.712	0	50	ADAA	in-vitro
CN[C@H](C)c1ccco1	4488341	BNBCJNJOLJAPMQ-ZCFIWIBFSA-N	125.171	1.560	0	50	ADAA	in-vitro
C[S@](=O)c1ccccc1O	5211948	VMTHIQRJDDCEQD-SNVBAGLBSA-N	156.206	1.130	0	50	ADAA	in-vitro
Cl/C=C\Cl	8220708	KFUSEUYYWQURPO-UPHRSURJSA-N	96.944	1.935	0	50	ADAA	in-vitro
Cc1ccncc1C=O	8700535	BAOMSKHBIVYWKE-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
C[C@@H](CN)CN1CCCCC1	11804617	SFNKFWIIQFWXTC-VIFPVBQESA-N	156.273	1.067	0	50	ADAA	in-vitro
COc1cc(C(N)=S)ccc1O	11919391	PEBRLGGSVAUIHU-UHFFFAOYSA-N	183.232	1.035	0	50	ADAA	
COc1ncccc1Br	12359385	PORGLLGXCAQORO-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
Clc1cncc(N2CCCC2)n1	16124292	JWMYNAAPKTUCSM-UHFFFAOYSA-N	183.642	1.730	0	50	ADAA	
CC1CCC(NN2CCOCC2)CC1	23283507	PAEUDQKSOCYZNV-UHFFFAOYSA-N	198.310	1.402	0	50	ADAA	
O=C(O)[C@H]1CC[C@@H](C(F)(F)F)NC1	36855394	DGKCYZIRPSURQY-WHFBIAKZSA-N	197.156	1.002	0	50	ADAA	
CC(F)F	43860508	NPNPZTNLOVBDOC-UHFFFAOYSA-N	66.050	1.271	0	50	ADAA	
O=Cc1cnc2ccc(F)cn12	82404417	IDZDHTZYPZABPB-UHFFFAOYSA-N	164.139	1.286	0	50	ADAA	in-vitro
COC(=O)CCc1csc(C)n1	144703861	OWIWVIWQFJRJOX-UHFFFAOYSA-N	185.248	1.557	0	50	ADAA	
O=C1CCc2cccc(C(=O)O)c2C1	225439905	AUZZIGZCZHDNLJ-UHFFFAOYSA-N	190.198	1.443	0	50	ADAA	in-vitro
O=C(O)c1cc2nc(Cl)ccn2n1	238640778	MLNXCINSNOWZBC-UHFFFAOYSA-N	197.581	1.081	0	50	ADAA	
CC(C)(C)[C@]1(O)[C@H]2[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]42	248203798	YHCNIBGGWAFKQP-RBKRPKAOSA-N	190.286	1.761	0	50	ADAA	
CC1(C)CC(=O)N1c1cccc(N)c1	670419818	XSBXIPHCTAMMER-UHFFFAOYSA-N	190.246	1.784	0	50	ADAA	
C=CC(=O)NC1CC2(CO[C@@H](C)C2)C1	899226297	PIHPTSNIPXQJFP-SILCLGDVSA-N	195.262	1.246	0	50	ADAA	
CNCc1nn(C2CC2)cc1Cl	1848350259	OPPKYSNPGUCBNO-UHFFFAOYSA-N	185.658	1.591	0	50	ADAA	
Cc1cc(=O)n2ccsc2n1	344730	XMDSWVYUSVIUCD-UHFFFAOYSA-N	166.205	1.064	0	50	ADAA	in-vitro
CN(C)CC[C@H](O)c1ccccc1	399623	VELGOYBSKBKQFF-NSHDSACASA-N	179.263	1.672	0	50	ADAA	in-vitro
C[C@H](O)c1cccc(N)c1	404424	QPKNDHZQPGMLCJ-LURJTMIESA-N	137.182	1.322	0	50	ADAA	in-vitro
OCn1c(=S)oc2ccccc21	404851	ZKEHNZSMDNNRND-UHFFFAOYSA-N	181.216	1.914	0	50	ADAA	
CCN(CC)CCC(C)=O	1646247	XLEOCTUCGZANAC-UHFFFAOYSA-N	143.230	1.307	0	50	ADAA	in-vitro
O=c1cn[nH]c2cc(Cl)ccc12	1728138	PBZDLEGIQGUEIW-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
NC(=O)CC1CCCCC1	1733928	DKLQJNUJPSHYQG-UHFFFAOYSA-N	141.214	1.442	0	50	ADAA	in-vitro
COc1cccc(CCN)c1OC	2528179	XKBUFTXNLBWTFP-UHFFFAOYSA-N	181.235	1.205	0	50	ADAA	in-vitro
COc1cccc(C=O)c1F	2529809	LIHCOUDNHILORI-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
COc1cccc2c(C(=O)O)c[nH]c12	2547987	MSALXMDIYCKASR-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	in-vitro
O=C(O)c1ccc(N2CCCC2)cc1	2574945	KPCBFFYRSJPCJH-UHFFFAOYSA-N	191.230	1.985	0	50	ADAA	in-vitro
Cc1sc(N)c(C(=O)O)c1C	3163107	VYNRDZHHFONHMH-UHFFFAOYSA-N	171.221	1.645	0	50	ADAA	in-vitro
Cc1nc(-c2ccc(C=O)cc2)no1	4277355	BJICSBRPQDVEHP-UHFFFAOYSA-N	188.186	1.858	0	50	ADAA	in-vitro
Nc1cc(-c2ccccn2)n[nH]1	4384313	RJFHMLHZCNZQMA-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
C[C@H]1C[C@H](O)CC[C@H]1C	4743569	ZBAXJUPCYVIBSP-GJMOJQLCSA-N	128.215	1.803	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1ccc(C)s1	5908187	ADXRTVOBINTIFG-SECBINFHSA-N	199.319	1.917	0	50	ADAA	
CO[C@H](F)C(F)(F)F	8698306	BEPCUGVFWAYLBF-REOHCLBHSA-N	132.056	1.491	0	50	ADAA	in-vitro
CCNC(=O)c1cc(N)ccc1Cl	8732437	FVBIMAUMSWHXCO-UHFFFAOYSA-N	198.653	1.672	0	50	ADAA	
NC1CCC(F)(F)CC1	12359096	MQOFXVWAFFJFJH-UHFFFAOYSA-N	135.157	1.523	0	50	ADAA	in-vitro
c1ccc(CO[C@@H]2CCNC2)cc1	12359702	CWBMYKUPMLRKQK-LLVKDONJSA-N	177.247	1.565	0	50	ADAA	in-vitro
CN(Cc1ccc(Cl)cc1)C(=N)N	15635621	VDTFMYJKEJUYOU-UHFFFAOYSA-N	197.669	1.665	0	50	ADAA	
NC1CCN(Cc2ccccc2)CC1	19230129	YUBDLZGUSSWQSS-UHFFFAOYSA-N	190.290	1.610	0	50	ADAA	in-vitro
Cc1cc(C(=O)N(C)C)ccc1N	20221046	LNDXFDIJZBWQDP-UHFFFAOYSA-N	178.235	1.279	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@@H]1c1cccs1	20380946	OOQRPGJTEUOBHT-WDSKDSINSA-N	168.217	1.936	0	50	ADAA	in-vitro
COC(=O)c1cc(F)c(F)cc1F	21298582	WHJMGBFVYCLTFS-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	in-vitro
Cc1c(C=O)ccnc1Cl	26898857	NPGGSSOXOVXWEI-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	
C[C@]12CCCC[C@H]1OC(=O)N2	34165019	OWMFIRNBPXIRBO-SVRRBLITSA-N	155.197	1.428	0	50	ADAA	
NCc1ccc(N)c(C(F)(F)F)c1	44248818	URCKMCGUMIIROI-UHFFFAOYSA-N	190.168	1.746	0	50	ADAA	in-vitro
CC(C)[C@@]1(C)CCNC1	51955325	XCCWGCFEJXRKBR-QMMMGPOBSA-N	127.231	1.642	0	50	ADAA	
CC(=O)O[C@@H]1C[C@@H]2[C@H](CC1=O)C2(C)C	71786428	AHRDEZTWKDGLHQ-QXFUBDJGSA-N	196.246	1.553	0	50	ADAA	
CS(=O)(=O)Cc1ccc(C=O)cc1	95931503	RUZRGRDECVOHGI-UHFFFAOYSA-N	198.243	1.044	0	50	ADAA	
C1C[C@]2(CN1)C[C@H]1CC[C@H]2C1	116320193	XZSAOJNHXTXCBD-LPEHRKFASA-N	151.253	1.786	0	50	ADAA	
C[C@H]1CC(=O)Nc2ncnc(Cl)c21	116800216	HGBDGFXWZDTFEB-BYPYZUCNSA-N	197.625	1.576	0	50	ADAA	in-vitro
COc1cccc2c1CC[C@H](O)C2	139450411	CQLUQVLUGVECGE-VIFPVBQESA-N	178.231	1.545	0	50	ADAA	
N[C@]1(OC=O)CCCCC1(F)F	148457528	YYIKJRCSVYAPIN-ZETCQYMHSA-N	179.166	1.024	0	50	ADAA	
OC[C@H]1C[C@@H](OCc2ccccc2)C1	150325856	GUMINBOCIUCMJL-HAQNSBGRSA-N	192.258	1.974	0	50	ADAA	
C=Cc1cccnc1F	209822495	FKXCZRQUUBWFCO-UHFFFAOYSA-N	123.130	1.864	0	50	ADAA	
CCC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	225243256	JOFUFNWAHKZRDO-CIUDSAMLSA-N	167.252	1.701	0	50	ADAA	
CCOC1(C(=O)OC)CCC1	261335516	ZZRBXQCIHJNXKF-UHFFFAOYSA-N	158.197	1.119	0	50	ADAA	
CC1(C)CC(Cn2ccnn2)C1	530109297	IRLNDBGUPBYCCC-UHFFFAOYSA-N	165.240	1.714	0	50	ADAA	
C=CC(=O)N1CCCC2(CC1)CC2	702495365	JGPMKFKUDPTIIC-UHFFFAOYSA-N	179.263	1.965	0	50	ADAA	
CCC[C@@H](N)[C@]1(O)CCCOCC1	958527661	DFWJTMJBANGAHD-ZJUUUORDSA-N	187.283	1.045	0	50	ADAA	
C[C@@H]1OC2(C)CC1(C(=O)O)C2	1554770708	IWDRGBQGRGTFEV-JADALISFSA-N	156.181	1.029	0	50	ADAA	
O=C(O)c1ccc(Br)o1	66017	YVTQHZDUDUCGRD-UHFFFAOYSA-N	190.980	1.740	0	50	ADAA	in-vitro
NNc1ccccc1Cl	85239	GHGPIPTUDQZJJS-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
COC(=O)c1ccccc1N	157525	VAMXMNNIEUEQDV-UHFFFAOYSA-N	151.165	1.055	0	50	ADAA	endogenous,in-man
COc1ccc2[nH]c(C=O)cc2c1	346411	IEHXXJMABHGXCG-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	in-vitro
O=C(O)[C@H]1CC[C@@H]2CCC[C@@H]21	1595393	AMDLMIANEBVNEY-FXQIFTODSA-N	154.209	1.897	0	50	ADAA	
CC(=O)C[C@H](C(=O)O)c1ccccc1	1692492	VUGQILCTHFEHDB-JTQLQIEISA-N	192.214	1.834	0	50	ADAA	
CC[C@@](N)(C(=O)O)c1ccc(F)cc1	2048195	LMDGQKYLPGTGPR-JTQLQIEISA-N	197.209	1.474	0	50	ADAA	in-vitro
Cc1ccc(N2CCNC[C@H]2C)cc1	4558961	DECNYCSJSYBABP-LLVKDONJSA-N	190.290	1.793	0	50	ADAA	in-vitro
c1ccc2c(c1)[nH]c1ncnn12	5687498	UHMYOSZMUIJCFW-UHFFFAOYSA-N	158.164	1.211	0	50	ADAA	in-vitro
C[C@@H]1Cc2cc(CN)ccc2O1	6678407	HRICJDUBSORGIY-SSDOTTSWSA-N	163.220	1.469	0	50	ADAA	in-vitro
COc1ccc2c(c1)C(=O)CCO2	8210034	LQIYOSKKKUPTRP-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	in-vitro
CNC(=S)Nc1ccc(OC)cc1	8828898	AWQAXOYQCAWJLX-UHFFFAOYSA-N	196.275	1.611	0	50	ADAA	
C1CCC(N2CCNCC2)CC1	19363539	XPDSXKIDJNKIQY-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	in-vitro
Fc1cccc(OCC2=NCCN2)c1	20399575	VZGXWQSCYVVUBR-UHFFFAOYSA-N	194.209	1.206	0	50	ADAA	
OC[C@H]1CCc2ccccc2N1	34446856	QSDYZRIUFBMUGV-SECBINFHSA-N	163.220	1.406	0	50	ADAA	
CC(C)[C@@H](O)c1ccccn1	34743871	CWQKDQOZSPOCRK-SECBINFHSA-N	151.209	1.771	0	50	ADAA	in-vitro
N[C@H]1CCc2cccc(F)c2NC1=O	36533738	XFQSXISBXFUHEE-QMMMGPOBSA-N	194.209	1.038	0	50	ADAA	
Oc1cc(Br)cnc1F	37597647	SLLINPJLHURFNX-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	in-vitro
CC(C)c1nc(N)nc(Cl)n1	38265884	GKQHKHCDLXKVTK-UHFFFAOYSA-N	172.619	1.231	0	50	ADAA	
CNc1nc2ccc(N)cc2s1	45238022	AETGNFZQUIMJCQ-UHFFFAOYSA-N	179.248	1.920	0	50	ADAA	
C[C@H]1NCCC1(C)C	51955535	SGVPYTKLHWHYIC-ZCFIWIBFSA-N	113.204	1.394	0	50	ADAA	
CC(C)Nc1cccnn1	52815824	BXOUERBETVRQKV-UHFFFAOYSA-N	137.186	1.297	0	50	ADAA	in-vitro
Cc1ccc(Cl)nc1C(=O)O	64033977	ODSPBBWQVLWOPG-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
Cn1ccc(-c2ccccc2O)n1	66055048	NYHQEXCUPFTZHJ-UHFFFAOYSA-N	174.203	1.793	0	50	ADAA	in-vitro
Cc1cc2nccc(Cl)n2n1	79032696	VLMXFLHGRWQZLK-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
CC(=O)c1ccnc2[nH]ccc12	79047719	LREYCLZAMNJBSI-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
Cn1cnc(C(=O)O)c1C(F)(F)F	110916198	ZVMYPWGZBCKYFZ-UHFFFAOYSA-N	194.112	1.137	0	50	ADAA	
CCC(F)(F)[C@@H](F)C(=O)O	116895812	SCHYBEBGIKZSHL-VKHMYHEASA-N	156.103	1.454	0	50	ADAA	
C[N][CH]c1ccccc1	143819326	HXTGGPKOEKKUQO-UHFFFAOYSA-N	119.167	1.431	0	50	ADAA	
CN(C)[C@H]1CNC[C@@H]1c1ccccc1	205361437	OVVDJVOZQBFYPR-NEPJUHHUSA-N	190.290	1.304	0	50	ADAA	
O=C(O)c1ccc2c(=O)ccoc2c1	216713765	YVLMBDNLDHVPSL-UHFFFAOYSA-N	190.154	1.491	0	50	ADAA	in-vitro
C[C@]1(O)C[C@@H]2C=CC=C[C@@H]3[C@@H]2[C@H]31	230109560	AJGYVRXFOJUVIG-GEVSDDDWSA-N	162.232	1.746	0	50	ADAA	
CCN1CC[C@H](O)[C@@H](C)[C@H]1C	249698693	WEPBBBLOFRSXAV-YIZRAAEISA-N	157.257	1.098	0	50	ADAA	
CCOC(=O)[C@@H]1NCCc2occc21	259861267	SGGMHYHMJWTUHJ-SECBINFHSA-N	195.218	1.030	0	50	ADAA	
CCN(c1nc(C)ns1)C1COC1	408519742	XQARVEMZZOTUOT-UHFFFAOYSA-N	199.279	1.072	0	50	ADAA	
COc1cc(C(=O)O)nnc1C1CC1	1775956639	HNNBZTKVAHBTMB-UHFFFAOYSA-N	194.190	1.061	0	50	ADAA	
OCc1cccs1	157467	ZPHGMBGIFODUMF-UHFFFAOYSA-N	114.169	1.240	0	50	ADAA	endogenous,in-man
NCc1cccc(-n2cccc2)c1	158963	XLBYUDUEHVKUKQ-UHFFFAOYSA-N	172.231	1.936	0	50	ADAA	in-vitro
N#CNC(=O)Nc1ccc(Cl)cc1	400485	IHUHHIXEUQJMFN-UHFFFAOYSA-N	195.609	1.943	0	50	ADAA	
CCC[C@H](O)CC	1690417	ZOCHHNOQQHDWHG-ZCFIWIBFSA-N	102.177	1.557	0	50	ADAA	endogenous,in-man
NNc1ccc(C(=O)O)c(Cl)c1	2243456	OPDFEMWFKZVKSH-UHFFFAOYSA-N	186.598	1.324	0	50	ADAA	in-vitro
CC(=O)c1ccc2c(c1)OCCO2	3861306	HGVWMTAIIYNQSI-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	in-vitro
O=C1CCOc2c(F)cc(F)cc21	4390408	IYQNYCVNEQXHGU-UHFFFAOYSA-N	184.141	1.930	0	50	ADAA	in-vitro
CCC(CC)N1C[C@@H](C(=O)O)CC1=O	7260764	SAABAXKBEHPTMY-ZETCQYMHSA-N	199.250	1.108	0	50	ADAA	in-vitro
CC(C)[C@@H](N)c1nccn1C	11848551	CMVDLQMORGEVAE-SSDOTTSWSA-N	153.229	1.076	0	50	ADAA	in-vitro
CCCCN1CCCNCC1	19260558	GPWLJZCPRQGUMM-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	
Clc1ccnc2cn[nH]c12	34141401	CDQRFKKCBULBSD-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
COC1CCC2(CC1)OCCO2	39074586	WCOBCKRVWREALP-UHFFFAOYSA-N	172.224	1.319	0	50	ADAA	in-vitro
Nc1cnc2[nH]ccc2c1F	39088435	QKHFKALFJRELSY-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
C[C@H]1C=CC[C@@H](C(=O)O)[C@@]1(C)C(=O)O	43761955	TUAFRRPWYORNLJ-BYULHYEWSA-N	198.218	1.374	0	50	ADAA	
OCC1CCC2(CC1)CC2	44138824	CPOBXDZHERXVFP-UHFFFAOYSA-N	140.226	1.949	0	50	ADAA	in-vitro
C[C@@]12C=CC=C[C@@H](C=C1)S2(=O)=O	45027899	SOXNSEWHVKFOCH-DTWKUNHWSA-N	182.244	1.224	0	50	ADAA	
Nc1cc(F)ncc1Br	71256011	YJBDRFJYUOZSBX-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
O=C(O)c1ccc([C@H]2CCCCN2)o1	86003168	ZCZLPSDPANRNNQ-SSDOTTSWSA-N	195.218	1.792	0	50	ADAA	
N[C@H]1C=CCCCC[C@@H]1C(=O)O	100388348	YCJMQQKIVRVQJT-YUMQZZPRSA-N	169.224	1.145	0	50	ADAA	
NC[C@H]1CCc2cc(F)ccc2O1	145700640	IYPVOSGPLOGNNR-SECBINFHSA-N	181.210	1.478	0	50	ADAA	
Nc1nnc(Cl)cc1C(F)(F)F	149426689	RBVWDFYUUPIMTN-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	
O[C@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21	216532843	HRWRJUVJOLBMST-CIQUZCHMSA-N	150.221	1.579	0	50	ADAA	
C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C)C1	225245794	UQXAGOWEKWNTDN-OPRDCNLKSA-N	181.279	1.901	0	50	ADAA	
C[C@H](O)C1[C@H]2CC=CC[C@H]1C2[C@@H](C)O	257357857	QKNPUDLSRURODS-KQXSZJPWSA-N	196.290	1.576	0	50	ADAA	
O=Cc1nnc(C2CC2)s1	259516128	ZUQHBXBZYFYPFC-UHFFFAOYSA-N	154.194	1.228	0	50	ADAA	in-vitro
C[C@]1([C@@H]2CCCCN2)CCCO1	1772716943	HZAUGZZWTCXMKG-VHSXEESVSA-N	169.268	1.698	0	50	ADAA	
COC(=O)Cc1cccs1	153594	KNKIXYMOHMYZJR-UHFFFAOYSA-N	156.206	1.464	0	50	ADAA	
Cc1ccc(NC=O)cc1	337958	GRVKDWHXLFEVBP-UHFFFAOYSA-N	135.166	1.563	0	50	ADAA	in-vitro
Cc1c(C)c(CO)c(C)c(C)c1CO	388390	KDJOOHBQJRVMIX-UHFFFAOYSA-N	194.274	1.905	0	50	ADAA	in-vitro
COc1ccc(CO)c(C)c1C	389484	FVNIOLGSUAIZPP-UHFFFAOYSA-N	166.220	1.804	0	50	ADAA	in-vitro
CCOc1ccc(Cl)nn1	1609634	FFEBQGWXQGASGB-UHFFFAOYSA-N	158.588	1.529	0	50	ADAA	in-vitro
OCCSc1ccccc1F	2511056	RRDIRFYMPUIMAU-UHFFFAOYSA-N	172.224	1.910	0	50	ADAA	
CC[C@H](C)[C@H]1CCCN1	3732255	KCHJATHVAOQQQV-JGVFFNPUSA-N	127.231	1.785	0	50	ADAA	in-vitro
CC(C)(C)c1ccn[nH]1	4002959	YIDCITOHTLPMMZ-UHFFFAOYSA-N	124.187	1.707	0	50	ADAA	in-vitro
CCNCc1ccc(F)cc1	8227276	CURFQQZYGVCIGJ-UHFFFAOYSA-N	153.200	1.935	0	50	ADAA	in-vitro
O=C(O)c1ccc(Br)[nH]1	13379817	XBIXQQWGBUFUDE-UHFFFAOYSA-N	189.996	1.475	0	50	ADAA	in-vitro
O=c1[nH]ncc(N2CCCC2)c1Cl	13544032	CMQXAJVJQMYVQC-UHFFFAOYSA-N	199.641	1.024	0	50	ADAA	
NCC(=O)c1cc(F)cc(F)c1	16158688	YYNOUPMEGGYLIK-UHFFFAOYSA-N	171.146	1.106	0	50	ADAA	in-vitro
CN(C)c1cc(Cl)ncn1	16844266	WAGVAZQFCOMORW-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
CC(C)[C@H](N)c1cccnc1	19091659	KOFGVEKRYFDMED-VIFPVBQESA-N	150.225	1.737	0	50	ADAA	in-vitro
CCCC[C@@H](CC)CNN	20482182	SUFNSZIJMAMLCJ-MRVPVSSYSA-N	144.262	1.666	0	50	ADAA	
COc1cc(N)c(N)cc1C	22056668	CVHJSFQVNCVUQP-UHFFFAOYSA-N	152.197	1.168	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC[C@@H]2C(=O)O	34165313	KWQZTFAAOCBAHM-JTQLQIEISA-N	192.214	1.810	0	50	ADAA	
CC(=O)C1C2CC=CCC1C2C(C)=O	44143725	JFSJYVDSVXDHKK-UHFFFAOYSA-N	192.258	1.993	0	50	ADAA	
CC(=O)OCC1C=CCC=C1	45070016	SQFIVQDSFLPKTQ-UHFFFAOYSA-N	152.193	1.682	0	50	ADAA	
O=Cc1cc(Cl)ncc1O	72190629	HZSDMQCOOUNXRC-UHFFFAOYSA-N	157.556	1.253	0	50	ADAA	
O=C(O)c1ncccc1C1CC1	91365476	LRHWMCDZEISUCQ-UHFFFAOYSA-N	163.176	1.657	0	50	ADAA	
COC(=O)c1cc(F)c(N)cc1F	95803906	WFHMJOPCOWABHH-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
C[C@@H]([C]1[CH][CH][CH][CH]1)N(C)C	100167663	GJZKNZDAVJKPOG-QMMMGPOBSA-N	136.218	1.342	0	50	ADAA	
C[C@@H]1C=CC[C@@H](C(=O)O)[C@]1(C)C(=O)O	101047897	TUAFRRPWYORNLJ-MATHAZKKSA-N	198.218	1.374	0	50	ADAA	
O=C1CC2=C[C@@H]3C=C[C@@H]2[C@@H](C=C3)N1	104280982	YZFIDCUKWLNQKV-FKTZTGRPSA-N	173.215	1.173	0	50	ADAA	
C[C@]1(c2ccc(F)cn2)C[C@H]1CO	156591326	NFZGOFDJHBFHIY-XVKPBYJWSA-N	181.210	1.491	0	50	ADAA	
COc1cc(F)c(C=O)cc1C	214882222	ONSDMJSLGGGRSJ-UHFFFAOYSA-N	168.167	1.955	0	50	ADAA	
CO[C@](C)(CN)CC1CCC1	219241983	YPAGWUJATQVYAX-VIFPVBQESA-N	157.257	1.540	0	50	ADAA	
CC(=O)NC1(c2ccc(O)cc2)CC1	238078525	MXHYFGMJAOWQDA-UHFFFAOYSA-N	191.230	1.517	0	50	ADAA	
COc1nccc(C(F)(F)F)c1O	238423010	YXCCMXXVPZFYEV-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
Nc1nc2ccc(F)c(Cl)c2[nH]1	238610194	FMRMCQQFWWOGES-UHFFFAOYSA-N	185.589	1.938	0	50	ADAA	
C[C@H](N)[C@H]1Oc2ccccc2[C@H]1C	238854776	PIBPWCHMFHZHNL-FYBVGQRMSA-N	177.247	1.898	0	50	ADAA	in-vitro
CO/C=C/c1cncs1	299805363	KJOYCSJLHPOLGX-NSCUHMNNSA-N	141.195	1.760	0	50	ADAA	
C[C@H](O)c1cnc(Cl)nc1	498050816	FOCGRSGPIGTELP-BYPYZUCNSA-N	158.588	1.183	0	50	ADAA	in-vitro
CSCCCn1cnc(N)c1	685951151	MTLOOXRMEFSYKM-UHFFFAOYSA-N	171.269	1.218	0	50	ADAA	
Nc1cnc(Cl)cc1C(=O)C1CC1	1857775454	FICLTEBJLZUFQW-UHFFFAOYSA-N	196.637	1.910	0	50	ADAA	
NC[C@@H]1OCc2cc(Cl)ccc21	1857783976	YJXOHBGGPAFKCX-VIFPVBQESA-N	183.638	1.870	0	50	ADAA	
Oc1nsc2ncccc12	80837	BRYKHZDQKQRTDN-UHFFFAOYSA-N	152.178	1.397	0	50	ADAA	
CC(=O)OCc1ccccc1	157134	QUKGYYKBILRGFE-UHFFFAOYSA-N	150.177	1.750	0	50	ADAA	endogenous,in-man
Cc1ccccc1S(=O)(=O)O	1562048	LBLYYCQCTBFVLH-UHFFFAOYSA-N	172.205	1.242	0	50	ADAA	in-vitro
NCC1(c2ccccc2)CC1	1845507	FUEMGCALFIHXAS-UHFFFAOYSA-N	147.221	1.677	0	50	ADAA	in-vitro
Cc1nc(-c2cccnc2)no1	2023566	UPZLTNFTZQZHHR-UHFFFAOYSA-N	161.164	1.440	0	50	ADAA	
COC(=O)c1ccc(N)s1	4219053	NNQTUMGJWXJMIR-UHFFFAOYSA-N	157.194	1.117	0	50	ADAA	in-vitro
Oc1cc(C(F)(F)F)[nH]n1	4262653	POUDXLOEZWUVFL-UHFFFAOYSA-N	152.075	1.134	0	50	ADAA	in-vitro
Cn1c(Cl)cccc1=O	5423926	WTMIJNWKTCXRBK-UHFFFAOYSA-N	143.573	1.039	0	50	ADAA	in-vitro
CC(C)N1CCC(=CC(=O)O)CC1	12382462	OXECRASWEMYURX-UHFFFAOYSA-N	183.251	1.502	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@@H](O)CC2	13683744	ATIMDIDJGWMTDD-JTQLQIEISA-N	148.205	1.975	0	50	ADAA	in-vitro
Cc1cc(C(CCO)CCO)ccn1	15781497	OCWOXJZSQSGGIB-UHFFFAOYSA-N	195.262	1.238	0	50	ADAA	
O=c1ccc2c(O)cccc2[nH]1	16952034	XOXGLLQTNQBDKL-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	in-vitro
Cc1ccccc1[C@]1(O)CCNC1	19090202	XYLQIZRZZDDGGI-NSHDSACASA-N	177.247	1.176	0	50	ADAA	in-vitro
CN(C)C(=O)CCc1cccc(N)c1	20221043	OQDPTRNSTPXVDD-UHFFFAOYSA-N	192.262	1.290	0	50	ADAA	in-vitro
CC(=O)c1ccc(C)cn1	35653780	SBFBKLLKNHMBOH-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	endogenous,in-man
O=c1ncc2c([nH]1)-c1ccccc1CC2	40449734	GFKPHFVPAHMSPN-UHFFFAOYSA-N	198.225	1.536	0	50	ADAA	
C1CCC2(CCNCC2)OC1	48056612	XYKVTIPFANKIPK-UHFFFAOYSA-N	155.241	1.309	0	50	ADAA	
O=Cc1cnc2c(c1)CCCO2	66054236	ZDVRMVOZAHNHOK-UHFFFAOYSA-N	163.176	1.219	0	50	ADAA	in-vitro
CN[C@H](C)[C@H](O)c1ccc(F)cc1	71499328	SPEQHEOLWDGWML-XCBNKYQSSA-N	183.226	1.467	0	50	ADAA	in-vitro
C[C@H]1C[C@H]2[C@H](CCC23OCCO3)C1=O	71786156	GPLQSLHBTPFQHO-CIUDSAMLSA-N	196.246	1.365	0	50	ADAA	
COCC12C3[C@@H]1CCC[C@@H]32	101044404	SQKGDWUALMQYPJ-MSIFESELSA-N	138.210	1.679	0	50	ADAA	
C[C@@H]1C[C@@]2(CCO1)C[C@H]2C(=O)O	238850991	DOXNJAUSMFCCSE-FJXKBIBVSA-N	170.208	1.276	0	50	ADAA	in-vitro
CC1(C)C[C@@H]1C(=O)NCc1ccno1	334514705	BZPPSZKNXQIUKV-MRVPVSSYSA-N	194.234	1.337	0	50	ADAA	
Cc1ccc(F)c(OCCN)c1F	670427225	YYKDQYFKQVZKRS-UHFFFAOYSA-N	187.189	1.611	0	50	ADAA	
Cc1cc(C)c(C=O)[nH]1	76532	RDFZYUOHJBXMJA-UHFFFAOYSA-N	123.155	1.444	0	50	ADAA	in-vitro
C[C@H]1CCc2nccnc21	155720	YZEFQPIMXZVPKP-LURJTMIESA-N	134.182	1.526	0	50	ADAA	endogenous,in-man
CSc1cccc(N)c1	388267	KCHLDNLIJVSRPK-UHFFFAOYSA-N	139.223	1.991	0	50	ADAA	
CCNC(=O)Nc1ccccc1OC	396476	FPDWKUHNOAAQSO-UHFFFAOYSA-N	194.234	1.837	0	50	ADAA	
Cc1nc2cc(Cl)ccc2c(=O)[nH]1	403664	HSXQJNOGRWBTBQ-UHFFFAOYSA-N	194.621	1.885	0	50	ADAA	in-vitro
N[C@H]1CCc2ccccc21	1484813	XJEVHMGJSYVQBQ-VIFPVBQESA-N	133.194	1.633	0	50	ADAA	in-vitro
C/C=C/C/C=C/C(=O)OC	2172385	AEKZTVSCWKESCZ-FZWLCVONSA-N	140.182	1.682	0	50	ADAA	
COC(OC)c1ccnc(C2CC2)n1	2546978	BAXOPTJKEYXLCH-UHFFFAOYSA-N	194.234	1.645	0	50	ADAA	in-vitro
Cc1cc(C)c([C@H](N)C(=O)O)cc1C	2582477	UDXYDSYSQPJSST-JTQLQIEISA-N	193.246	1.696	0	50	ADAA	in-vitro
Cc1cc(C)cc([C@@H](N)CC(=O)O)c1	3678227	YBIJIOITROSVBG-JTQLQIEISA-N	193.246	1.778	0	50	ADAA	
O=C1C[C@H](C(=O)O)C2(CCCCC2)O1	3881506	ZTXZIBLPLHQZAQ-SSDOTTSWSA-N	198.218	1.337	0	50	ADAA	in-vitro
CC1C[C@@H](C)N[C@H](C)C1	4758535	GELXVDNNZSIRQA-HTQZYQBOSA-N	127.231	1.783	0	50	ADAA	
CNCc1csc(C)n1	12370154	GJHOBSIOQKGKSG-UHFFFAOYSA-N	142.227	1.171	0	50	ADAA	in-vitro
Cc1cc(C)c2c(c1)CC(=O)N2	15017884	GGSRSTGKSSROFH-UHFFFAOYSA-N	161.204	1.798	0	50	ADAA	
Cc1nc2cccc(C(=O)O)c2[nH]1	16677909	LVUZVFVJPPDROZ-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
O=c1[nH]ccc2occc12	16972974	FYNCIYHECMWXPK-UHFFFAOYSA-N	135.122	1.121	0	50	ADAA	in-vitro
O=C1CCC[C@H]2C(=O)CCC[C@H]12	18206912	MKIFFVCLZZRCQL-OCAPTIKFSA-N	166.220	1.725	0	50	ADAA	
CNc1ccccc1S(C)(=O)=O	34246003	YLDKGNWSSXYUAH-UHFFFAOYSA-N	185.248	1.132	0	50	ADAA	in-vitro
NC1CCc2ccccc2CC1	36437791	BGKVEHAWZXNHBI-UHFFFAOYSA-N	161.248	1.893	0	50	ADAA	in-vitro
CCOC(=O)c1cnc(Cl)s1	40448588	IZIJOEOJKFKHQR-UHFFFAOYSA-N	191.639	1.973	0	50	ADAA	
Cc1cn2c(N)cccc2n1	42383602	RWOFFJUHGYUNOD-UHFFFAOYSA-N	147.181	1.225	0	50	ADAA	in-vitro
CC(C)(CCC(=O)O)CC(=O)O	45071198	HFJYFTGXXSIVNL-UHFFFAOYSA-N	174.196	1.352	0	50	ADAA	
COC(=O)c1cc(O)ccc1F	47202373	YAEWITNKCKZHNO-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
COc1ccc(Cl)c(C=O)n1	71789940	OGXSOYMWBQVQSP-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
CCCCC[C@@](C)(CN)OC	85652766	ZRCXVJCAHXOORG-VIFPVBQESA-N	159.273	1.931	0	50	ADAA	
COc1ccc2c(c1N)C(=O)CC2	169748296	NBPAGRDSNBNJDH-UHFFFAOYSA-N	177.203	1.406	0	50	ADAA	in-vitro
C[C@@H]1C(=O)c2ccccc21	196435838	NASKFLAPVWUAGV-LURJTMIESA-N	132.162	1.986	0	50	ADAA	
COC(=O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216378207	SZSHRSFTBWQNMV-HJGDQZAQSA-N	188.226	1.704	0	50	ADAA	
CCOC(=O)C[C@@H]1CCCC[C@@]12CO2	238853132	ILCBTVIJUUZCBS-GXSJLCMTSA-N	198.262	1.899	0	50	ADAA	
C=CC(=O)N1CCc2ncsc2C1	328600147	VZMZJPWPJZQKIY-UHFFFAOYSA-N	194.259	1.214	0	50	ADAA	
C[C@H](N)C(C)(C)C(F)F	575568806	HWYSAQFUXMCRQD-BYPYZUCNSA-N	137.173	1.625	0	50	ADAA	
CC(=O)NO[C@@H]1C=CCCCCC1	585089015	KFJUVXRIEWVKRO-SNVBAGLBSA-N	183.251	1.943	0	50	ADAA	
Cn1cc2cc(Cl)ncc2n1	616588141	CCQMHEWNGKYCPV-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	
Cc1cc(C(F)(F)F)n[nH]c1=N	1857783167	WBUIUDXMWUNWMT-UHFFFAOYSA-N	177.129	1.216	0	50	ADAA	
CCOC(=O)NCCc1ccccc1	393978	WXDDBYFBIIAYSM-UHFFFAOYSA-N	193.246	1.975	0	50	ADAA	
CCOC(=O)/C=C/C(F)(F)F	1589273	ZKRJCMKLCDWROR-ONEGZZNKSA-N	168.114	1.668	0	50	ADAA	
NCCNc1ccccc1	1736738	OCIDXARMXNJACB-UHFFFAOYSA-N	136.198	1.057	0	50	ADAA	
Cc1nc(F)nc(F)c1Cl	2243611	RMULVUFPLMJWOK-UHFFFAOYSA-N	164.542	1.717	0	50	ADAA	in-vitro
NNc1ccc(-c2ccccc2)nn1	3958451	ZNGXOKMCRDQBON-UHFFFAOYSA-N	186.218	1.429	0	50	ADAA	in-vitro
CNC(=O)CCSc1ccccc1	6452327	WUCJMZYUOXRSDI-UHFFFAOYSA-N	195.287	1.915	0	50	ADAA	
CN(Cc1ccccc1Cl)C(=N)N	15635617	ILCIWBIKKBNAQY-UHFFFAOYSA-N	197.669	1.665	0	50	ADAA	
O=C(NCCCO)Nc1ccccc1	16489535	IOMMMXSXNVWZBB-UHFFFAOYSA-N	194.234	1.191	0	50	ADAA	
Clc1cncc(-n2ccnc2)n1	16677894	HHEPEXVSWGTIPS-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	in-vitro
Cc1nc(C)c(CN)s1	19092408	ODTDYSAMTDHVSL-UHFFFAOYSA-N	142.227	1.219	0	50	ADAA	in-vitro
OCc1cc2ccccc2cn1	19801331	CMGQQHGOFWZGJH-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
CC(=O)c1c(O)cc(C)cc1O	21298191	CUYUORWXJSURNV-UHFFFAOYSA-N	166.176	1.609	0	50	ADAA	biogenic,in-vitro
C1CCC(CCN2CCNCC2)CC1	22026806	GMQBFYMARPSPAF-UHFFFAOYSA-N	196.338	1.862	0	50	ADAA	
Cc1ccnc(N)c1C	26145526	GJHFAHVMZHRUFR-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	
CCC[C@](C)(O)C1CC1	32151582	WEXFBWATVRHNFT-QMMMGPOBSA-N	128.215	1.948	0	50	ADAA	
COc1ccc([S@](=O)O)cc1	34541184	YVZWQPOTHRMEQW-UHFFFAOYSA-N	172.205	1.276	0	50	ADAA	in-vitro
Nc1nc2ccc(F)cc2o1	40354842	PEHUCNWTDVPWNC-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	in-vitro
COC(=O)[C@@]1(C)C=C(C)CC1	45070241	SYSCKFPBSLWFTM-SECBINFHSA-N	154.209	1.906	0	50	ADAA	
Cc1nc(F)ccc1O	90411370	LVEWKQXJKBPDBK-UHFFFAOYSA-N	127.118	1.235	0	50	ADAA	in-vitro
Cc1ncc(F)cc1C=O	98177679	QWGOSSJWSWZNDE-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	
CC1=C[C@H](C)[C@@H]2C(=O)N[C@@]2(C)C1	101036219	GLKFDURQETVZTJ-XKSSXDPKSA-N	165.236	1.477	0	50	ADAA	
Oc1cc2c(cc1Cl)CCNC2	213104032	QWRJXTRZXKXBQN-UHFFFAOYSA-N	183.638	1.691	0	50	ADAA	
COc1cc(Cl)cc(N)n1	238418123	QZOGZABARPOLKT-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](F)C1=O	238418989	CHVWRYSWQOSJAR-RITPCOANSA-N	130.162	1.714	0	50	ADAA	
Cn1nc2c(C=O)cccc2c1C=O	261493631	GETAPNQYTGJFKR-UHFFFAOYSA-N	188.186	1.198	0	50	ADAA	in-vitro
Cc1c(F)ccc(F)c1C(N)=O	263623085	DMUJAAGXOBEMEF-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
N[C@@H](CC1CCCC1)C(=O)NC1CC1	308485009	MZKFMPPZIIXGEN-JTQLQIEISA-N	196.294	1.173	0	50	ADAA	in-vitro
C[C@H](N)[C@H]1COc2c(F)cccc2C1	675064127	WCCSELKJDXJCKB-IONNQARKSA-N	195.237	1.724	0	50	ADAA	
CCCN(CC)C1CC(C(=O)O)C1	725377501	QWZVWPPLVYFACI-UHFFFAOYSA-N	185.267	1.582	0	50	ADAA	
NC[C@H]1CC=C2C(F)=CC=C2O1	2049178279	WWWJODFDUFJJEE-ZCFIWIBFSA-N	167.183	1.411	0	50	ADAA	
CN[C@@H](C)Cc1ccc2c(c1)OCO2	859	SHXWCVYOXRDMCX-QMMMGPOBSA-N	193.246	1.566	0	50	ADAA	investigational
COc1cc(NC(C)=O)cc(OC)c1	83715	OKOWOYJLYGCVSF-UHFFFAOYSA-N	195.218	1.662	0	50	ADAA	
CCOC(=O)[C@H]1C[C@@H]1C	164522	JWYSLVLBKXDZCW-WDSKDSINSA-N	128.171	1.206	0	50	ADAA	in-vitro
COc1ccccc1CN	164573	PXJACNDVRNAFHD-UHFFFAOYSA-N	137.182	1.154	0	50	ADAA	in-vitro
OCc1c(Cl)nc2sccn12	1575331	PWHRIJYPBNUZLZ-UHFFFAOYSA-N	188.639	1.542	0	50	ADAA	in-vitro
Cn1c(C=O)cc2ccccc21	1691992	IBNGPIOSWCMJGG-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	in-vitro
O=C1N[C@@H]2CCC=CCC[C@@H]12	1721892	LGFGPHLZVAEHME-HTQZYQBOSA-N	151.209	1.231	0	50	ADAA	
NCCSc1ccccc1	1737500	UBKQRASXZMLQRJ-UHFFFAOYSA-N	153.250	1.737	0	50	ADAA	in-vitro
CCOC(=O)c1ccccc1N	3861699	TWLLPUMZVVGILS-UHFFFAOYSA-N	165.192	1.446	0	50	ADAA	endogenous,in-man
CNCC1CCCCC1	5996305	IWHLPMBLJZJCJK-UHFFFAOYSA-N	127.231	1.786	0	50	ADAA	
CC(C)(C)CCN	6661317	GPWHFPWZAPOYNO-UHFFFAOYSA-N	101.193	1.381	0	50	ADAA	in-vitro
C[C@H](NC(=O)C1CC1)c1ccncc1	6715321	PPMHBOMNNPIANT-QMMMGPOBSA-N	190.246	1.669	0	50	ADAA	
Nc1cc2c(cc1N)OCCCO2	7991073	ZMBKYNMKAVVHDM-UHFFFAOYSA-N	180.207	1.012	0	50	ADAA	in-vitro
Fc1ccccc1[C@H]1COCCN1	11803309	DTLPOEHMACVZTQ-SNVBAGLBSA-N	181.210	1.487	0	50	ADAA	
CC1=C(C(=O)O)SC2=NCCCN21	19735622	HMXNJNSDKDLPHU-UHFFFAOYSA-N	198.247	1.111	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C1CC1	20216515	FTEAAYMAQFBUJJ-UHFFFAOYSA-N	142.198	1.738	0	50	ADAA	
O=C(O)[C@@H]1Cc2cc(F)ccc2O1	20380789	QLNKTQSTCJIKOC-QMMMGPOBSA-N	182.150	1.214	0	50	ADAA	in-vitro
COC(=O)CCN1[C@H](C)CCC[C@H]1C	20433395	WQTQTYMJDRTYQY-NXEZZACHSA-N	199.294	1.812	0	50	ADAA	
COC(=O)c1ccc(OC)c(C)c1	21303604	NRJGLTXKVDHVPG-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
O=c1[nH]ccc2c1CCCC2	24624473	BSSAYGWMFGXIPF-UHFFFAOYSA-N	149.193	1.254	0	50	ADAA	
Cc1cccn2c(=O)ccnc12	32167123	GVWDJYRYKJRTII-UHFFFAOYSA-N	160.176	1.003	0	50	ADAA	in-vitro
NC(=S)c1ccc(Cl)cc1N	33845706	LTKVCPVQNOQNKY-UHFFFAOYSA-N	186.667	1.556	0	50	ADAA	
Fc1ccc(-c2nnco2)cc1	39089055	BZBZGWGEKBKTPK-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	
Cc1cc(Cl)nnc1N	39212995	HSAHCMOZFNSMLH-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CN1CCO[C@@H]1c1ccccc1	58491888	KPAIPTSSVAQGOV-SNVBAGLBSA-N	163.220	1.647	0	50	ADAA	
C[C@H](C(=O)O)c1ccc(Cl)nc1	66319054	DRPAFECWIBKIAL-YFKPBYRVSA-N	185.610	1.923	0	50	ADAA	in-vitro
CC1(N)CN(Cc2ccccc2)C1	72194305	CDANDELGCYKWGP-UHFFFAOYSA-N	176.263	1.220	0	50	ADAA	in-vitro
CNC(=O)Cc1ccc(F)cc1F	87232366	FCBFILDKISIDQC-UHFFFAOYSA-N	185.173	1.253	0	50	ADAA	
CC(C)(C)OC(=O)n1ccnc1N	96025015	BXKYKASMZAUFCZ-UHFFFAOYSA-N	183.211	1.249	0	50	ADAA	in-vitro
COC(=O)c1ncnc2[nH]c(C)cc12	238365677	GUQLEUWWBRIBRF-UHFFFAOYSA-N	191.190	1.053	0	50	ADAA	
O[C@@H]1CCC[C@H]2C[C@H]2CC1	306473961	LHQPCKYMINRXLT-DJLDLDEBSA-N	140.226	1.948	0	50	ADAA	
Fc1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1	1857525075	VAJNOCXPXNUTBB-UOJUARBOSA-N	178.210	1.761	0	50	ADAA	
Cc1cc(=O)oc2ccc(O)cc12	34930	IRUHWRSITUYICV-UHFFFAOYSA-N	176.171	1.807	0	50	ADAA	biogenic,in-vitro
COc1ccc([C@H](O)[C@H](C)N)cc1	1707633	OAUQWSYUJGFNKY-OIBJUYFYSA-N	181.235	1.076	0	50	ADAA	in-vitro
COc1cccc(O)c1C=O	1845794	DZJPDDVDKXHRLF-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	in-vitro
Fc1ccc(O[C@H]2CCCNC2)cc1	2529114	SFOSPFWMUDDDII-NSHDSACASA-N	195.237	1.957	0	50	ADAA	in-vitro
O=C(O)Cc1c[nH]c2cccc(F)c12	2539060	QBQZALKPPLUCQY-UHFFFAOYSA-N	193.177	1.934	0	50	ADAA	in-vitro
Nc1nnc(CC2CCCC2)s1	2597437	WELHTTQQQDXIDI-UHFFFAOYSA-N	183.280	1.853	0	50	ADAA	in-vitro
CC[C@H](N)Cc1ccc2c(c1)OCO2	4072751	VHMRXGAIDDCGDU-VIFPVBQESA-N	193.246	1.695	0	50	ADAA	in-vitro
CN1CCOc2ccccc21	5586587	YJRQBOOMJGYUPI-UHFFFAOYSA-N	149.193	1.515	0	50	ADAA	
CNCc1ccnc2ccccc12	6670887	WGGQONRIUNAXSX-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
CC(=O)c1ccc(O)c(CCO)c1	12505786	KLCSKEIAIWQUEE-UHFFFAOYSA-N	180.203	1.130	0	50	ADAA	biogenic,in-vitro
c1ccc2c(c1)NC1=NCCCN12	14951151	VXWZPLQTNYSOCY-UHFFFAOYSA-N	173.219	1.678	0	50	ADAA	
C[C@@]1(C(=O)O)CCCCO1	19090865	KUHXTIPLGHIAGK-ZETCQYMHSA-N	144.170	1.030	0	50	ADAA	in-vitro
Cc1cnn(-c2cc(Cl)ncn2)c1	19093864	FMSZLROESHSQPC-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	in-vitro
Nc1ccnn1Cc1ccccc1F	19392567	FAWKBOJEHYLCLI-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
Clc1ncns1	32211965	RZKVGQCJNANFDR-UHFFFAOYSA-N	120.564	1.192	0	50	ADAA	in-vitro
CCOc1cccc(C(=O)O)c1F	38537028	CQWCJEMORPCATH-UHFFFAOYSA-N	184.166	1.923	0	50	ADAA	in-vitro
C[C@@H](N)Cc1cccc2c1CCO2	40435038	LTXYRVJSOQKJAH-MRVPVSSYSA-N	177.247	1.511	0	50	ADAA	in-vitro
OCc1cccc2c1OC(F)(F)O2	44198466	VHULACBMFYTQMM-UHFFFAOYSA-N	188.129	1.500	0	50	ADAA	in-vitro
CCn1ccc2cc[nH]c(=O)c21	71373451	SETRUJSJLVLALL-UHFFFAOYSA-N	162.192	1.350	0	50	ADAA	in-vitro
Cc1ccc(CC[C@@H](O)C(=O)O)cc1	71774001	ZDHZUIGLHDCERY-SNVBAGLBSA-N	194.230	1.373	0	50	ADAA	
Cn1c(CO)nc2cccc(Cl)c21	82584719	CLVXTWYZYQNBSL-UHFFFAOYSA-N	196.637	1.719	0	50	ADAA	
Nc1snnc1-c1ccccc1F	84356939	CEIOBABREZGJGN-UHFFFAOYSA-N	195.222	1.926	0	50	ADAA	
COc1c(Cl)ccnc1C(=O)O	85344966	HRIXILRILGXVGH-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](N)CC1	100004326	KSMVBYPXNKCPAJ-KNVOCYPGSA-N	113.204	1.524	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(O)c1F	214438243	GWHFANQHLUQEPI-UHFFFAOYSA-N	186.138	1.238	0	50	ADAA	
Cn1cc(C=O)c(C2CCC2)n1	238503368	YKYNGRPYRYZRQW-UHFFFAOYSA-N	164.208	1.500	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]1[C@@H]3[C@@]42C	253493360	TUDZCRFMQVVCSI-POCWPYEUSA-N	190.242	1.306	0	50	ADAA	
C[C@H]1CC[C@H](C)C1NCc1cc[nH]n1	306570569	ZALWBZDUUKEACB-IUCAKERBSA-N	193.294	1.934	0	50	ADAA	
CCN1C[C@H](C)O[C@H](C(F)(F)F)C1	306712987	VBEWIAJUWHAWDF-BQBZGAKWSA-N	197.200	1.658	0	50	ADAA	
Cc1cc([S@](=O)O)cnc1F	1535370269	OKPAMQRIGRGPIS-UHFFFAOYSA-N	175.184	1.110	0	50	ADAA	
Cn1ccnc1[C@@H]1C[C@@H]2CC[C@H](C1)N2	1772716171	VBBKJGUHPQPXPJ-ILWJIGKKSA-N	191.278	1.418	0	50	ADAA	
N[C@]1(C(=O)O)CCCC2(CCC2)C1	1775955574	HRIACWKJNGVDGQ-SNVBAGLBSA-N	183.251	1.513	0	50	ADAA	
O=C(O)c1ccc(-n2cccn2)cc1	158878	XOEKYPIBVOGCDG-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
CC(C)(C)c1cc[n+]([O-])cc1	331731	CMFQXPIZAKBRCG-UHFFFAOYSA-N	151.209	1.618	0	50	ADAA	
C[C@H]1CCCC[C@@H]1C(=O)O	389537	VSKXJRZPVDLHFY-BQBZGAKWSA-N	142.198	1.897	0	50	ADAA	in-vitro
COc1cc(C(OC)OC)ccc1O	393009	NICNTCWUKZQPBC-UHFFFAOYSA-N	198.218	1.692	0	50	ADAA	
COC(OC)C1C=CC=CC=C1	1578859	SNZDPDXTEQSXAR-UHFFFAOYSA-N	166.220	1.904	0	50	ADAA	
CCN(CC)CCC[C@@H](C)N	2567983	CAPCBAYULRXQAN-SECBINFHSA-N	158.289	1.456	0	50	ADAA	
C[C@H](CO)COCc1ccccc1	2572568	NGRZOWQXYGMVQS-SNVBAGLBSA-N	180.247	1.832	0	50	ADAA	in-vitro
OCc1ccc(-c2cncnc2)cc1	4271670	QPOIDCHBWLGFGU-UHFFFAOYSA-N	186.214	1.636	0	50	ADAA	in-vitro
OC12CCC(CC1)CC2	5133489	UOTOQJFVJGLVGK-UHFFFAOYSA-N	126.199	1.702	0	50	ADAA	
C[C@@H]1CCC[C@@H](N)C1	6030908	JYDYHSHPBDZRPU-RNFRBKRXSA-N	113.204	1.524	0	50	ADAA	in-vitro
Cc1cccc(-n2cc(C=O)cn2)c1	8727599	APJRHXYZSZISMM-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
COC(=O)c1cc(N)c(F)cc1F	11803994	HHAREYZKVHGBEP-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
CCCCn1ccc(C(=O)O)n1	12357780	PZSMGLAWCKFIGE-UHFFFAOYSA-N	168.196	1.381	0	50	ADAA	
CC(C)CCOC1CCNCC1	14631872	HDGNPCZXESPYLE-UHFFFAOYSA-N	171.284	1.801	0	50	ADAA	in-vitro
OCc1cncn1C1CCCCC1	16577377	WLUAESWSQMVJSC-UHFFFAOYSA-N	180.251	1.881	0	50	ADAA	in-vitro
CCCC(=N)OCC	17014696	JEZVIUQRUWOXRY-UHFFFAOYSA-N	115.176	1.800	0	50	ADAA	
CCNc1cccnc1	19884497	JNHZPXFARRJZQR-UHFFFAOYSA-N	122.171	1.513	0	50	ADAA	in-vitro
Nc1ccc(N2CCOCC2)cc1F	21987622	VMIJMGVGJOUFCC-UHFFFAOYSA-N	196.225	1.245	0	50	ADAA	in-vitro
O=Cc1cccc(-c2ccccn2)n1	35653946	QFALAWXXCSQWDH-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
COc1cc(C)nc(SC)n1	44564202	PYNWYHTWXORCCN-UHFFFAOYSA-N	170.237	1.516	0	50	ADAA	
C[C@]12CCC(=O)[C@@H]1C2	114477438	DNGLGSJXMDGAJW-CAHLUQPWSA-N	110.156	1.376	0	50	ADAA	
Clc1cccc(OCC2CNC2)c1	118591276	BMOSSYSSPAHIQB-UHFFFAOYSA-N	197.665	1.938	0	50	ADAA	
Cc1cc(C(N)=O)c(Cl)cc1F	145152522	ABVAJLUZTKJCQO-UHFFFAOYSA-N	187.601	1.886	0	50	ADAA	
OCc1ccncc1C(F)(F)F	199714951	YSYTYEWRIOVGQT-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	
N[C@@H]1CNCC[C@@H]1C1CCCCC1	214315601	FILXCXWRYGLWJU-GHMZBOCLSA-N	182.311	1.504	0	50	ADAA	
O=C(O)Cc1ccc2c(c1)CC2	238624579	SWLZWPFPDWNUMQ-UHFFFAOYSA-N	162.188	1.412	0	50	ADAA	
C[C@@H]1c2c[nH]nc2CC[C@H]1C(=O)O	642882220	DRTQGXBVFSTOGO-NTSWFWBYSA-N	180.207	1.160	0	50	ADAA	
C[C@H]1CCC2(CC2)NC1	1775954781	IYKISYISMCXJNN-ZETCQYMHSA-N	125.215	1.539	0	50	ADAA	
COc1cccc2ccc(=O)n(C)c12	182318	AVXUIKMMJRWEIW-UHFFFAOYSA-N	189.214	1.547	0	50	ADAA	
C[C@@H]1S[C@@H](c2ccccc2)NC1=O	289640	LHWYMGUUEPNKPD-XVKPBYJWSA-N	193.271	1.937	0	50	ADAA	
CN(C)c1ccc(C=O)o1	309885	ZLQGITSKRNWIOT-UHFFFAOYSA-N	139.154	1.158	0	50	ADAA	in-vitro
O=C(O)C1[C@H]2CCCC[C@@H]12	369760	PNTAWGJKWLLAAW-MEKDEQNOSA-N	140.182	1.507	0	50	ADAA	
CC(C)[C@H]1CO[C@]2(C)CCC(=O)N12	389570	NUUDVADIQSLTCN-PSASIEDQSA-N	183.251	1.380	0	50	ADAA	
COc1ccc(N2CCNC2=O)cc1	408078	FNWSPWKYYZASIN-UHFFFAOYSA-N	192.218	1.225	0	50	ADAA	in-vitro
Cc1ccc(CO)cc1	896402	KMTDMTZBNYGUNX-UHFFFAOYSA-N	122.167	1.487	0	50	ADAA	endogenous,in-man
Clc1cn[nH]c1	1049758	BADSZRMNXWLUKO-UHFFFAOYSA-N	102.524	1.063	0	50	ADAA	in-vitro
COc1cc(C[C@@H](C)N)ccc1O	1692966	GPBOYXOSSQEJBH-SSDOTTSWSA-N	181.235	1.291	0	50	ADAA	world
CCCCC(=O)CC(=O)OCC	2512481	UKRVECBFDMVBPU-UHFFFAOYSA-N	172.224	1.699	0	50	ADAA	in-vitro
Nc1ccc(-n2cncn2)c(Cl)c1	2538764	XLIDBVWTOBPAOU-UHFFFAOYSA-N	194.625	1.503	0	50	ADAA	in-vitro
O=C1C[C@H]2Cc3ccccc3[C@@H]12	3123049	OJTQKVOONVRYHJ-KCJUWKMLSA-N	158.200	1.915	0	50	ADAA	
CC(C)Cn1nccc1N	4205591	AGAFAORHXSFBGK-UHFFFAOYSA-N	139.202	1.121	0	50	ADAA	in-vitro
CSc1ccc(N)cc1	4244883	YKFROQCFVXOUPW-UHFFFAOYSA-N	139.223	1.991	0	50	ADAA	in-vitro
OC[C@@H]1CCc2ccccc2C1	4726521	WWPWWAHQDTYCPM-SECBINFHSA-N	162.232	1.784	0	50	ADAA	in-vitro
CN(C)NC(=S)Nc1ccccc1	5965051	IDMWSSMMYXZGQS-UHFFFAOYSA-N	195.291	1.450	0	50	ADAA	
CNCc1ccc(C(=O)O)cc1	10474720	FWVHRCVITNUYFV-UHFFFAOYSA-N	165.192	1.104	0	50	ADAA	in-vitro
C[C@@]1(c2ccc(F)cc2)CNCCO1	11803661	IHMLZEWIFPIGKG-NSHDSACASA-N	195.237	1.661	0	50	ADAA	
CC(C)(C)OC(=O)Nn1cccc1	11919420	JDOTVVAIWOCYFL-UHFFFAOYSA-N	182.223	1.967	0	50	ADAA	in-vitro
Cc1cc(F)ncc1N	16159661	HZGRTGMOAWUAAA-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
CC(C)c1nnsc1CO	19093257	OQVHEYZFBHVBKH-UHFFFAOYSA-N	158.226	1.154	0	50	ADAA	in-vitro
CCCCNC1CCN(CC)CC1	19906927	LNDZHXVMNROPGQ-UHFFFAOYSA-N	184.327	1.860	0	50	ADAA	
CCOC(=O)C12CCN(CC1)CC2	32135163	MMXIVBVOFFBDEB-UHFFFAOYSA-N	183.251	1.035	0	50	ADAA	in-vitro
COc1cccc(C(C)(C)O)c1	32189530	AIJGZNWGLXPXLF-UHFFFAOYSA-N	166.220	1.923	0	50	ADAA	
N[C@@H](Cc1ccccn1)C(F)(F)F	36890229	FSSOCHWJZUSKPR-ZETCQYMHSA-N	190.168	1.514	0	50	ADAA	in-vitro
COc1ccc2c[nH]c(=O)cc2c1	39119761	PSWRCWZNJABOKJ-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
Clc1ccnnc1	40448464	VQRJGGJXFXWQRJ-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	in-vitro
c1cc(-c2ccnc3ncnn23)ccn1	65356349	YFMUNUFWADJSMW-UHFFFAOYSA-N	197.201	1.186	0	50	ADAA	
COC(=O)c1cccc([C@H](C)N)c1	79045507	JDYAYNLXJBZWGS-ZETCQYMHSA-N	179.219	1.493	0	50	ADAA	in-vitro
NCc1cnc(Cl)c(Cl)c1	83340294	YFNLVAXPMZDFMT-UHFFFAOYSA-N	177.034	1.847	0	50	ADAA	in-vitro
COC(=N)c1ccc(OC)cn1	95495997	NDLODASPEGKKNF-UHFFFAOYSA-N	166.180	1.062	0	50	ADAA	
Cc1cc2ccccc2n(C)c1=O	114446118	SMXMJQPIBZFCEK-UHFFFAOYSA-N	173.215	1.847	0	50	ADAA	
O=c1[nH]c2ccc(F)nc2s1	221289065	HZHPJDZKQNIXBL-UHFFFAOYSA-N	170.168	1.124	0	50	ADAA	
Cc1cc(C(=O)O)nn1CC1CC1	221453082	ZLKUVPVYLAOHPN-UHFFFAOYSA-N	180.207	1.300	0	50	ADAA	
CC(C)n1nccc1[C@H]1C[C@@H]1C(=O)O	242522217	IMNOPXLYIQUOMX-YUMQZZPRSA-N	194.234	1.652	0	50	ADAA	
CC(C)Cn1nccc1[C@H]1C[C@@H]1N	242750571	ZTSPCCAEFYEOOI-IUCAKERBSA-N	179.267	1.354	0	50	ADAA	
CC1(C)CCC[C@@H](CN)O1	306979441	OXZDBMPTWPRLSI-ZETCQYMHSA-N	143.230	1.293	0	50	ADAA	
c1cc([C@H]2CNCC23CCC3)n[nH]1	536951793	WVMOTOWFRZAXKF-MRVPVSSYSA-N	177.251	1.267	0	50	ADAA	
Nc1ccc(C(=O)C(F)F)cc1	687698997	DRWYPSOSYPPHQP-UHFFFAOYSA-N	171.146	1.717	0	50	ADAA	
CC(C)C[C@H]1CCOCCN1	1772799808	QCSHXTSDGXXHQN-SECBINFHSA-N	157.257	1.411	0	50	ADAA	
O=C1CCCN1c1ccccc1O	69447	OSQBCSHERZVUGW-UHFFFAOYSA-N	177.203	1.519	0	50	ADAA	
Nc1ccc(C(=O)O)cc1F	168816	JSKXHTHMCCDEGD-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
CCC(=O)c1ccc(OC)cc1O	336960	MAKZPFSTXDXNJN-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	in-vitro
COC(C)(C)OC	402867	HEWZVZIVELJPQZ-UHFFFAOYSA-N	104.149	1.015	0	50	ADAA	
O=C(C1CCCCC1)N1CCOCC1	1481014	SIRWNZIGHZQJAM-UHFFFAOYSA-N	197.278	1.426	0	50	ADAA	
CNCCCC(=O)c1cccnc1	2389593	SGDIDUFQYHRMPR-UHFFFAOYSA-N	178.235	1.264	0	50	ADAA	endogenous,in-man
COc1ccc([C@H]2CCNC2)cc1	2529100	UPSZBLIRYUFEOF-JTQLQIEISA-N	177.247	1.772	0	50	ADAA	in-vitro
COCC(F)(F)C(F)(F)F	2560088	ZYAMKYAPIQPWQR-UHFFFAOYSA-N	164.073	1.830	0	50	ADAA	in-vitro
CC[C@@H]1[C@H](C)CN[C@@H]1C	4582431	GTDYINNWQOHUAH-BWZBUEFSSA-N	127.231	1.640	0	50	ADAA	
CCCCc1nc(Cl)c(CO)[nH]1	4692810	DXSZKDOOHOBZMT-UHFFFAOYSA-N	188.658	1.898	0	50	ADAA	in-vitro
COc1ccc(N)c(Cl)n1	6018085	AOGGRVIJAHZLFK-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@@H](C(=O)O)O2	7078262	FAWZPILQQANJKM-VIFPVBQESA-N	194.186	1.083	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)C(=O)CCC2	9236903	NZBNORDTBKGVQM-UHFFFAOYSA-N	190.198	1.904	0	50	ADAA	
COc1ccc2c(c1)[C@@H](N)CCO2	11849025	APTWFKUWDZQXHL-VIFPVBQESA-N	179.219	1.478	0	50	ADAA	in-vitro
COc1ccc(-c2cc(N)[nH]n2)cc1	14989398	UPAGEJODHNVJNM-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	in-vitro
Cc1nc2ccc3nsnc3c2[nH]1	18128467	UPJXPKBDSWPUKT-UHFFFAOYSA-N	190.231	1.876	0	50	ADAA	
CN1CCOc2cc(N)ccc21	19760209	FSIRYCPDUFGICB-UHFFFAOYSA-N	164.208	1.097	0	50	ADAA	
CCN1CCC[C@@]2(CCCNC2)C1	20418065	VBSFDWZWDAXBML-LLVKDONJSA-N	182.311	1.472	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc(O)c(F)c1	20551049	VWURQMSCABRCTE-RXMQYKEDSA-N	155.172	1.551	0	50	ADAA	
CC1=N[C@@H](C)O[C@H]1C	29786460	YFSGRMONVCFYTC-NTSWFWBYSA-N	113.160	1.212	0	50	ADAA	endogenous,in-man
CCOC(=O)[C@H]1C[C@@]1(F)Cl	33961472	BPHKGPOPPUFFMG-XINAWCOVSA-N	166.579	1.474	0	50	ADAA	
CCOC(=O)[C@@H](O)c1ccsc1	34084818	UVJRKQMWSKOSOF-ZETCQYMHSA-N	186.232	1.345	0	50	ADAA	
C1C[C@@H]2CCNC[C@@H]2C1	34294790	KPXSPHQLZBMRLW-SFYZADRCSA-N	125.215	1.396	0	50	ADAA	
O=CNCCCc1ccccc1	38876364	DTMJCJINCCWTTG-UHFFFAOYSA-N	163.220	1.365	0	50	ADAA	
Nc1ncc(Br)cc1F	40186608	QLXASFJHUCKEHU-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
Oc1nc(Cl)cc2nccn12	44606568	MORDDYJPVSRHAG-UHFFFAOYSA-N	169.571	1.088	0	50	ADAA	in-vitro
F[C@@H]1CCCNCC1	44682187	DTWNFDNWLGXYGK-ZCFIWIBFSA-N	117.167	1.098	0	50	ADAA	in-vitro
COC(=O)c1c(F)cnc2[nH]ccc12	44712707	LLGKEFTUEUHOPV-UHFFFAOYSA-N	194.165	1.489	0	50	ADAA	in-vitro
O=C(O)C1=C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32	71785640	IQTLWVGPDBQIMN-OORONAJNSA-N	174.199	1.615	0	50	ADAA	
Nc1ccc(OC2COC2)c(F)c1	71791904	WFTYADRJDUCEKC-UHFFFAOYSA-N	183.182	1.186	0	50	ADAA	
CC(=O)Cn1ncc2cccnc21	79065250	LBFVTGSPNKRVPK-UHFFFAOYSA-N	175.191	1.020	0	50	ADAA	in-vitro
Cc1cc(CC(=O)O)cc(C)n1	82851248	UDZSKYLTWZYMSX-UHFFFAOYSA-N	165.192	1.326	0	50	ADAA	
CO[C@@](C)(CN)CC(C)C	85099767	FSULTYGIVNQHNM-MRVPVSSYSA-N	145.246	1.396	0	50	ADAA	
COC(=O)Cc1ccc(Cl)nc1	88189758	NYAZLFKSCFNMKV-UHFFFAOYSA-N	185.610	1.451	0	50	ADAA	in-vitro
NC(=O)c1cc(Cl)c(Cl)[nH]1	95830072	DMJZHAPAUCCCEW-UHFFFAOYSA-N	179.006	1.420	0	50	ADAA	in-vitro
O=C(O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100001686	CJJMAWPEZKYJAP-YJTAMFCSSA-N	196.246	1.402	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc([N+](=O)[O-])c1O	114521275	AUQMLPTXBVNUBP-UHFFFAOYSA-N	197.146	1.307	0	50	ADAA	
C=CC(=O)Nc1csnc1OC	1776004949	TVZYEFFBIMVEOD-UHFFFAOYSA-N	184.220	1.276	0	50	ADAA	
c1nn(CC2CC2)cc1[C@@H]1CCOC1	2325777587	MQJYPMMWBKAXAM-SNVBAGLBSA-N	192.262	1.797	0	50	ADAA	
CC(C)N1CCC[C@]2(CCCN2)C1=O	2356153557	MAPNHLNFKQZQCN-LLVKDONJSA-N	196.294	1.139	0	50	ADAA	
CC(=O)Nc1ccccc1C(=O)O	37858	QSACCXVHEVWNMX-UHFFFAOYSA-N	179.175	1.343	0	50	ADAA	biogenic,in-vitro
Nc1nnc(-c2ccccc2F)o1	51001	JZHJJYLHTLIBEY-UHFFFAOYSA-N	179.154	1.458	0	50	ADAA	in-vitro
O=Cc1ccccc1F	157161	ZWDVQMVZZYIAHO-UHFFFAOYSA-N	124.114	1.638	0	50	ADAA	
CCn1c(C=O)nc2ccccc21	572742	ZIOUQTZLLSBGDM-UHFFFAOYSA-N	174.203	1.869	0	50	ADAA	in-vitro
COC(=O)CC(=O)c1ccco1	1583725	YGTDKZHHEPVYGJ-UHFFFAOYSA-N	168.148	1.025	0	50	ADAA	in-vitro
CN(C)CCCCCCO	1648956	QCXNXRUTKSIZND-UHFFFAOYSA-N	145.246	1.101	0	50	ADAA	in-vitro
O=C(O)C(=Cc1cccs1)C(=O)O	2505000	LILHWRNVTYSXKJ-UHFFFAOYSA-N	198.199	1.301	0	50	ADAA	in-vitro
Cc1nn([C@H](C)C(=O)O)cc1Cl	2549497	SSLNORZCZMFOLG-RXMQYKEDSA-N	188.614	1.491	0	50	ADAA	
Cc1nc(N)c(C)c(Cl)n1	3631217	LNSWUPHSSBNJIK-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	
COC(=O)c1cc(N)ccc1OC	5319416	PSCXCIPPRCFAAO-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCCCN1	5734831	SEJLPOWVAACXJQ-QMMMGPOBSA-N	171.240	1.082	0	50	ADAA	in-vitro
CN[C@@H](C)[C@@H]1COc2ccccc2O1	5735381	VUAHSCOJFWABEC-KWQFWETISA-N	193.246	1.434	0	50	ADAA	in-vitro
Oc1cccc2ccncc12	6513210	ZIXWTPREILQLAC-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CCCN1	12336448	MYFMFEXSUJUPEC-UHFFFAOYSA-N	172.228	1.132	0	50	ADAA	in-vitro
O=C(O)c1cnc(N2CCCC2)s1	12370766	KPQGRYOIUITVHX-UHFFFAOYSA-N	198.247	1.442	0	50	ADAA	in-vitro
Clc1ncnc(Cl)n1	12650759	OMRXVBREYFZQHU-UHFFFAOYSA-N	149.968	1.178	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)c1ccc(F)cc1	15440618	BULPFQGZGPHEBO-VIFPVBQESA-N	197.209	1.389	0	50	ADAA	
Nc1ccc(N2CCCCC2)nc1	18217797	WONYQZCHGNGJRW-UHFFFAOYSA-N	177.251	1.654	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCN(C(C)C)C1	34184534	ILEWGMFFMZYVCG-JTQLQIEISA-N	199.294	1.670	0	50	ADAA	
CC(C)[C@H](O)c1ccccn1	34743869	CWQKDQOZSPOCRK-VIFPVBQESA-N	151.209	1.771	0	50	ADAA	in-vitro
NCCc1nc2cccc(Cl)c2o1	34925136	RIIOXUOPBHEYBP-UHFFFAOYSA-N	196.637	1.982	0	50	ADAA	in-vitro
Cn1cc2cccc(CN)c2n1	36533309	LIIMTLFJRIQKEQ-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	in-vitro
O=c1[nH]ncn1-c1ccc(Cl)cc1	38537148	PMXUOAFWKPAZIG-UHFFFAOYSA-N	195.609	1.214	0	50	ADAA	
O=C1O[C@H](O)c2cccc(Cl)c21	39242137	OPBSRGHVNRSYSR-ZETCQYMHSA-N	184.578	1.501	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)c(F)c1F	47202334	ZHLFIRVEFRQYRB-UHFFFAOYSA-N	188.129	1.457	0	50	ADAA	in-vitro
CCOC(=O)c1c[nH]c2cncnc12	89223680	DIXRQIFLKLDYGR-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	
CC(=O)C1CCC2(CC1)OCCO2	95628503	JQOQTIDXAITFEU-UHFFFAOYSA-N	184.235	1.509	0	50	ADAA	in-vitro
Cc1nc2ccnc(O)c2nc1C	147663268	DSAVXUBBGAZCMR-UHFFFAOYSA-N	175.191	1.347	0	50	ADAA	
c1nc2c([nH]1)CC[C@H]1NCCC[C@H]21	238018696	WRVHORQXXLTWRI-JGVFFNPUSA-N	177.251	1.192	0	50	ADAA	
CO[C@H]1CCN[C@H](C2CC2)C1	258440690	DYFYFHFRVZJVAJ-IUCAKERBSA-N	155.241	1.163	0	50	ADAA	
OCc1cc(O)nc2ccc(F)cc12	526059785	CYUPSSOGUOZQRJ-UHFFFAOYSA-N	193.177	1.572	0	50	ADAA	
CCOC(COC)OCC	388297	PCYADPMXIILFTP-UHFFFAOYSA-N	148.202	1.032	0	50	ADAA	
[O-][n+]1ccc(-c2ccccc2)cc1	391879	VZOPVKZLLGMDDG-UHFFFAOYSA-N	171.199	1.987	0	50	ADAA	
O=C(n1ccnc1)C(F)(F)F	1081150	SINBGNJPYWNUQI-UHFFFAOYSA-N	164.086	1.086	0	50	ADAA	in-vitro
Cc1[nH]c(C=O)c(C)c1CCC(=O)O	1433106	RUILENPFHDHTRC-UHFFFAOYSA-N	195.218	1.461	0	50	ADAA	in-vitro
Cc1ccc(CO)cc1C	1561828	OKGZCXPDJKKZAP-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
CCSCC(C)=O	1657459	ZKDXKBIOEVBFGV-UHFFFAOYSA-N	118.201	1.329	0	50	ADAA	
Fc1cc(F)nc(F)c1	2585568	UZDRWXKBKVVUTE-UHFFFAOYSA-N	133.072	1.499	0	50	ADAA	in-vitro
Nc1sc2c(c1C(=O)O)CCCC2	4713681	WYOLDVOOOYZSJM-UHFFFAOYSA-N	197.259	1.907	0	50	ADAA	in-vitro
CCCc1n[nH]cc1C(=O)O	6677795	TTYBHHWZZJPNFA-UHFFFAOYSA-N	154.169	1.060	0	50	ADAA	
Cc1ccc(OS(=O)(=O)O)cc1	8318019	WGNAKZGUSRVWRH-UHFFFAOYSA-N	188.204	1.177	0	50	ADAA	endogenous,in-man
CCOc1cccc(CNC)c1	8325184	DRWAPJMNVGBJDD-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	in-vitro
O[C@@H](c1ccccc1)c1ncco1	12958164	WINHVVCCDHHBNG-VIFPVBQESA-N	175.187	1.756	0	50	ADAA	
CCOc1cc(C)ccc1N	14629696	QINJFUHLZDSQIC-UHFFFAOYSA-N	151.209	1.976	0	50	ADAA	in-vitro
N=C(N)COc1cccc(F)c1	16661488	QIYAXFBHGMCITE-UHFFFAOYSA-N	168.171	1.140	0	50	ADAA	in-vitro
CNCCC[C@@H]1CCCO1	19090884	SLKWAGFQOAXGGP-MRVPVSSYSA-N	143.230	1.165	0	50	ADAA	in-vitro
CC(C)OC(OC(C)C)N(C)C	25695840	XOZZATXWQMOVHL-UHFFFAOYSA-N	175.272	1.682	0	50	ADAA	in-vitro
Cc1cccc(C(N)=O)c1Cl	28278422	TXBQSSIKHGLLKR-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	
COc1ccc([C@@H](OC)C(=O)O)cc1	34370665	WHGLWFDLHAFGMG-SECBINFHSA-N	196.202	1.467	0	50	ADAA	
C/C=C1\CN(Cc2ccccc2)C1=O	38865935	YMEXRJDKXRXBNF-BIIKFXOESA-N	187.242	1.975	0	50	ADAA	
NNc1ccc2ncccc2c1	39208484	CLEZMGKIRJUQCT-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)[C@@H](N)c1ccccc1	44139035	KVMIEZCRDGCHLN-WCBMZHEXSA-N	193.246	1.496	0	50	ADAA	in-vitro
COc1cnc(Cl)nc1OC	79438369	KIIOOCFFMSRIHK-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	
c1cc2c(c3c1CNC3)OCO2	82404679	ODNLWWULZSLNAO-UHFFFAOYSA-N	163.176	1.019	0	50	ADAA	
FC(F)(F)c1cc2cn[nH]c2cn1	147940410	UXNMTHOUOFMTLK-UHFFFAOYSA-N	187.124	1.977	0	50	ADAA	in-vitro
N[C@H]1CC[C@@H]1C1CCC1	161660685	FCDCYVAHYWSBAR-SFYZADRCSA-N	125.215	1.524	0	50	ADAA	in-vitro
CCn1nc(C)nc1Br	215645452	ZKXNTLIIWBGSFM-UHFFFAOYSA-N	190.044	1.369	0	50	ADAA	in-vitro
Cc1ccsc1-c1cn[nH]c(=O)c1	235779470	NAGFCKAOXVZMCH-UHFFFAOYSA-N	192.243	1.807	0	50	ADAA	
COc1ccc(CO)c(Cl)n1	238394413	UUVUBTFCQLRCPK-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	in-vitro
OCc1ccnc(O)c1C(F)(F)F	238728204	NKWCMMVWAFBEMI-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	238850699	CRGOACNDJXEJHP-FHNUBNKASA-N	151.253	1.770	0	50	ADAA	
COC(=O)c1c(C)cncc1F	260545819	NVJYTGPBZODHPT-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	
O=Cc1cc(Br)ncn1	307209710	LHMQDZWWRCYATJ-UHFFFAOYSA-N	186.996	1.052	0	50	ADAA	
Cc1csc([S@](=O)O)c1	675062107	FFNVVILWTGULAU-UHFFFAOYSA-N	162.235	1.637	0	50	ADAA	
C/C=C/C=C/C(=O)OC[C@@H](N)C(C)C	2332926192	VNHIQXVVVTZHBT-ZVEBZHOTSA-N	197.278	1.645	0	50	ADAA	
NC(=S)c1ccccc1	49654	QIOZLISABUUKJY-UHFFFAOYSA-N	137.207	1.321	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1cccs1	1593015	HPHUWHKFQXTZPS-ZETCQYMHSA-N	155.266	1.899	0	50	ADAA	in-vitro
CC(C)(O)C(F)(F)C(F)F	1760800	NCMPMCXQKBZXGI-UHFFFAOYSA-N	160.110	1.658	0	50	ADAA	
CCOC(=O)[C@@]1(C)CCCC1=O	2046513	UIZCVGDHOSROCR-VIFPVBQESA-N	170.208	1.309	0	50	ADAA	in-vitro
Cc1ccccc1-c1nn[nH]n1	2786193	MTBUOESFHRORQT-UHFFFAOYSA-N	160.180	1.175	0	50	ADAA	
Cc1ccc(OCCN)c(C)c1	4072717	WTMWXJLUFMRFBV-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	in-vitro
Cc1ccc(-c2cc(C(=O)O)n[nH]2)o1	5075334	GOUUZIMECSCUHZ-UHFFFAOYSA-N	192.174	1.676	0	50	ADAA	in-vitro
Cc1cccc2[nH]nnc12	5116315	CMGDVUCDZOBDNL-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
C[C@@H]1NCC[C@]2(O)CCCC[C@@H]12	11027587	LVDLOGDWSPRQQJ-LPEHRKFASA-N	169.268	1.290	0	50	ADAA	
Nc1cnc(F)c(Br)c1	16159755	YNQHWPMLZHWUOA-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	in-vitro
Cc1c[nH]nc1[C@H]1CCCNC1	19686222	LXVFHAHBUWTXCW-QMMMGPOBSA-N	165.240	1.185	0	50	ADAA	
Cc1noc(C)c1-c1cccc(N)n1	20999143	NMPVZHHQMYGNCC-UHFFFAOYSA-N	189.218	1.936	0	50	ADAA	
ClC(Cl)(Cl)[C@@H]1NCCO1	25624492	YFZMDNJBQWEQRG-GSVOUGTGSA-N	190.457	1.303	0	50	ADAA	
OCC[C@@H]1CC12CC2	38281920	MJIWDGGQDVOYPX-ZCFIWIBFSA-N	112.172	1.169	0	50	ADAA	
Cc1cc(=O)[nH]cc1Cl	38537877	BSUJQJXODPSJTC-UHFFFAOYSA-N	143.573	1.337	0	50	ADAA	in-vitro
NC1(c2cc(F)cc(F)c2)CC1	42383752	PNDWBHMZTHGWAF-UHFFFAOYSA-N	169.174	1.913	0	50	ADAA	
CCOC(=O)[C@@]1(C)C(=O)CCC[C@H]1C	43762350	JCUIWGIIRBLNAM-LDYMZIIASA-N	198.262	1.945	0	50	ADAA	
C[c-]1cccc1	59064364	ZAKSCXKVYUNNHM-UHFFFAOYSA-N	79.122	1.714	0	50	ADAA	
CCC[C@H]1CCC(=O)[C@@H](C(=O)OC)C1	86657927	OWTWXGYCSWZKFL-IUCAKERBSA-N	198.262	1.945	0	50	ADAA	
Cn1ncc2c(F)cc(F)cc21	98180615	ALATZHJJHGFEMD-UHFFFAOYSA-N	168.146	1.852	0	50	ADAA	
C=CCCC(=O)CCCC(=O)O	205394927	BZIQZRTWKJCXGM-UHFFFAOYSA-N	170.208	1.777	0	50	ADAA	
CO[C@H]1[C@@H]2[C@H]3[C@H]2CC[C@H]31	230121555	FHIABXPXLBEDQS-QQGCVABSSA-N	124.183	1.287	0	50	ADAA	
C[C@]1(CN)CCCC1(F)F	257925691	SAWDMGJKSLYWCP-ZCFIWIBFSA-N	149.184	1.771	0	50	ADAA	
CC(C)(C)NC(=O)[C@H]1CC[C@H](N)CC1	263624099	NIZBFQAWDNPTHQ-KYZUINATSA-N	198.310	1.419	0	50	ADAA	
C[C@@H](CO)CC(F)F	299805424	NMYLISNJHOJHAB-SCSAIBSYSA-N	124.130	1.270	0	50	ADAA	
CCOc1cc(N2CC=CC2)ncn1	328599480	SGVNFVAJCCDBQG-UHFFFAOYSA-N	191.234	1.252	0	50	ADAA	
C=CC(=O)N[C@@H]1CC=CC[C@H]1C	1353215387	NAWCFKWSCLVQBO-RKDXNWHRSA-N	165.236	1.643	0	50	ADAA	
CCOCn1cncc1C(=O)OCC	1772575854	WRCOBKWOGSTZFL-UHFFFAOYSA-N	198.222	1.054	0	50	ADAA	
Cc1ccc(F)cc1C(N)=O	153315	VPAFHFHYJHZKSR-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	in-vitro
NC(=O)c1cccc(Cl)c1F	159699	KGTCFPJGIYHDRZ-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
COc1nc2ccccc2nc1OC	188271	CRAYFGFTLBTRRS-UHFFFAOYSA-N	190.202	1.647	0	50	ADAA	
CC(C)(C)C(=O)N1CCC[C@H]1C(=O)O	227556	PKLZSYAHHJSOFE-ZETCQYMHSA-N	199.250	1.108	0	50	ADAA	in-vitro
COc1ccc(NC(C)=O)c(C)c1	368684	AYRUKGQCGNNMLA-UHFFFAOYSA-N	179.219	1.962	0	50	ADAA	
CCNC(=O)Nc1cccc(OC)c1	396342	CNYJEDMCXCIZSL-UHFFFAOYSA-N	194.234	1.837	0	50	ADAA	
Cc1cccc(-c2cc[nH]n2)n1	863126	AHIOUZOTMBJHMR-UHFFFAOYSA-N	159.192	1.780	0	50	ADAA	
C[C@@H](O)C1CCCC1	2042927	WPCMSUSLCWXTKB-ZCFIWIBFSA-N	114.188	1.557	0	50	ADAA	in-vitro
CS(=O)(=O)c1ccccc1F	2243135	DRQGZMZPKOYPKW-UHFFFAOYSA-N	174.196	1.229	0	50	ADAA	in-vitro
CCCCC(F)(F)[C@H](O)CO	2379653	NDZCPOSFHWMJGY-ZCFIWIBFSA-N	168.183	1.165	0	50	ADAA	
Cc1cccnc1C[C@H]1CCCN1	4234776	UQXWAABBOJXAOI-SNVBAGLBSA-N	176.263	1.685	0	50	ADAA	in-vitro
NCCCOc1ccc(F)cc1	11569591	ZIBPUVKKZJRDHB-UHFFFAOYSA-N	169.199	1.553	0	50	ADAA	in-vitro
COC(=O)c1nc(C)cs1	11764184	QYBUZTKTDPPXJR-UHFFFAOYSA-N	157.194	1.238	0	50	ADAA	in-vitro
CCc1ncccc1O	15951910	BYVJVUZSNXUNRW-UHFFFAOYSA-N	123.155	1.350	0	50	ADAA	in-vitro
Cn1ncc2ccc(CO)cc21	30677752	BVPUKTSBKDFGBN-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
Cc1nc(O)c(F)c(Cl)n1	34136011	QFCQSVPKPHYVRD-UHFFFAOYSA-N	162.551	1.283	0	50	ADAA	
CC(C)[C@@H](N)c1cnn(C)c1	34957681	SWZWBESHPOOIGJ-MRVPVSSYSA-N	153.229	1.076	0	50	ADAA	
N[C@@H]1Cc2ccc(Cl)cc2NC1=O	35269896	JFSYTKHSFPNCAO-SSDOTTSWSA-N	196.637	1.162	0	50	ADAA	in-vitro
COc1c(O)cccc1F	38537847	DDDOFQQYNZCQSD-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	
CC1(C)O[PH](=O)OC1(C)C	44143634	QPONEGYFSLRCLJ-UHFFFAOYSA-N	164.141	1.980	0	50	ADAA	in-vitro
Nc1cc(N)c(Br)cn1	45028259	GNOTUWYODYTQCO-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C=C1COC1	45028282	ARJYDTSMXYEQSN-UHFFFAOYSA-N	170.208	1.285	0	50	ADAA	in-vitro
CCc1cc2cc(C=O)cnc2[nH]1	66054277	RQZRWBCJDGIEKW-UHFFFAOYSA-N	174.203	1.938	0	50	ADAA	
CCN(CC)C[C@@H](NC)C1CC1	68893470	LGPVXGDCCDBKDG-SNVBAGLBSA-N	170.300	1.326	0	50	ADAA	
O=C1C[C@H]2CCCC[C@@H]2N1	71786970	GFOOVKOSROWXAZ-RQJHMYQMSA-N	139.198	1.065	0	50	ADAA	
COC(=O)c1csc2c1CCOC2	97757320	BPAACSQTHAQUEP-UHFFFAOYSA-N	198.243	1.607	0	50	ADAA	
O=C1[C@@H]2C[C@H]2CN1Cc1ccccc1	100046376	ZSWYHQBTOWUEBA-WDEREUQCSA-N	187.242	1.665	0	50	ADAA	in-vitro
CCCC1=CC(=O)OC1	137651008	KSUAOJBVUIYHSM-UHFFFAOYSA-N	126.155	1.270	0	50	ADAA	
COc1ccc(C)c(OC)c1C=O	168030098	RNDORDWURDQRPV-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	
O=Cc1ccn(-c2ccc(F)cn2)n1	216805295	KQFKPRKCARUNAF-UHFFFAOYSA-N	191.165	1.219	0	50	ADAA	
Nc1cnc(Cl)cc1F	224165628	KGUUDRZNBQPRGN-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
NCCc1ccc(C(F)F)cn1	238571764	DHIYTTXUKXNXQT-UHFFFAOYSA-N	172.178	1.520	0	50	ADAA	
CN1CCCC[C@H]1[C@H]1CCCN1	239287496	CWVPIGAZJLHCQZ-ZJUUUORDSA-N	168.284	1.223	0	50	ADAA	in-vitro
O=C1C[C@@H]2[C@@H]3C[C@@H]4[C@@H]2CC(=O)[C@H]4[C@@H]13	239415459	UMTGRACNABMAJY-LDGYJWSESA-N	176.215	1.047	0	50	ADAA	
C[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@H]2O	257359007	XVRPPAWRZLGDHQ-XSPKLOCKSA-N	182.263	1.619	0	50	ADAA	
CN(CC(F)F)C(=O)c1cocn1	308446989	BSNCELAJIBTOLU-UHFFFAOYSA-N	190.149	1.012	0	50	ADAA	
O=C(O)C1([C@H]2CCCCO2)CCC1	584880069	BZTPDHUXMKUOMZ-MRVPVSSYSA-N	184.235	1.810	0	50	ADAA	
CC[C@@H]1CCC(=O)C[C@H]1OC	725361376	LNEWTRSPGOYSGF-VXNVDRBHSA-N	156.225	1.781	0	50	ADAA	
CC(C)(C)[C@@H]1CC[C@H](C(=O)O)NC1	1772717381	XIJUECQQOOLWJN-HTQZYQBOSA-N	185.267	1.485	0	50	ADAA	
CCC12CCC(C(=O)O)(CC1)CO2	1857783328	CVRYTEIFLNZYJG-UHFFFAOYSA-N	184.235	1.810	0	50	ADAA	
O=Cc1ccc(C=O)s1	42388	OTMRXENQDSQACG-UHFFFAOYSA-N	140.163	1.373	0	50	ADAA	
CC(=O)[C@H](N)c1ccccc1	165129	FSTYOUCNSTZVDF-VIFPVBQESA-N	149.193	1.275	0	50	ADAA	
CC(=O)Nc1cccc(N(C)C)c1	288823	MHGIJXSAUHOIDU-UHFFFAOYSA-N	178.235	1.711	0	50	ADAA	
COc1ccc([C@@H](C)N)cc1	295628	JTDGKQNNPKXKII-SSDOTTSWSA-N	151.209	1.715	0	50	ADAA	in-vitro
CNC(=S)Nc1cccc(F)c1	401931	KBGFPBJKGWAOJR-UHFFFAOYSA-N	184.239	1.742	0	50	ADAA	
CCOC(=O)c1cc(C)nn1CC	402250	NTZFLNAMFHICLK-UHFFFAOYSA-N	182.223	1.388	0	50	ADAA	
CN1C(C)(C)CC(=O)CC1(C)C	1681674	GHJUORCGZFHNKG-UHFFFAOYSA-N	169.268	1.838	0	50	ADAA	in-vitro
Cc1ccc(C[C@H](N)CC(=O)O)cc1	2385952	OCNPVFDANAYUCR-JTQLQIEISA-N	193.246	1.340	0	50	ADAA	in-vitro
CNCc1ccc(C)cc1	2527532	YDFFIGRIWDSNOZ-UHFFFAOYSA-N	135.210	1.714	0	50	ADAA	in-vitro
OCc1cc2cccnc2s1	4271723	XLUKSWZEEAGBDH-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	in-vitro
COc1ccccc1CCCN	4511217	BRVUZJVOHZQUSX-UHFFFAOYSA-N	165.236	1.587	0	50	ADAA	in-vitro
c1c[nH]c(C2=NCCC2)c1	4900695	DTZKPTFBAXPYOT-UHFFFAOYSA-N	134.182	1.598	0	50	ADAA	
CCOC(=O)[C@@H]1CCCCCC1=O	4975531	MKRBAWHVHOVBOQ-MRVPVSSYSA-N	184.235	1.699	0	50	ADAA	in-vitro
CN(C)c1cccc(C=O)c1	5318221	WUJQTKBVPNTQLU-UHFFFAOYSA-N	149.193	1.565	0	50	ADAA	
c1n[nH]c2c1CCCC2	8078164	GDSQTWDUCDSZEY-UHFFFAOYSA-N	122.171	1.289	0	50	ADAA	in-vitro
O=c1[nH]cnc2c1oc1ccccc12	8578948	PCCWPSFTRGJXEF-UHFFFAOYSA-N	186.170	1.669	0	50	ADAA	in-vitro
OCC1C[C@H]2CC(O)C[C@@H](C1)C2	12410523	LTHDKLTZLLXHMT-BQKDNTBBSA-N	170.252	1.166	0	50	ADAA	
CCOC(=O)CN1C[C@@H](C)C[C@@H](C)C1	14194614	ULMIOYNFXLYGEU-AOOOYVTPSA-N	199.294	1.527	0	50	ADAA	
Fc1cnc(Br)nc1	14989449	ANSMRNCOBLTNBO-UHFFFAOYSA-N	176.976	1.378	0	50	ADAA	in-vitro
N[C@H](c1ccco1)C(F)(F)F	21953442	LCIXZGVVXOBIGC-RXMQYKEDSA-N	165.114	1.842	0	50	ADAA	in-vitro
COc1ccc(O)c2c1C(=O)CCC2	34596958	CXBOBGNSONTXMV-UHFFFAOYSA-N	192.214	1.920	0	50	ADAA	
CCOC(=O)[C@@H](C)N1CCC[C@H](C)C1	34925139	GKPBXOVUKKLFKG-VHSXEESVSA-N	199.294	1.670	0	50	ADAA	
CC(=O)c1ccc(F)c(F)c1O	35923576	NGHOATHDUMGWQN-UHFFFAOYSA-N	172.130	1.873	0	50	ADAA	
Nc1ncc(Cl)c(Cl)n1	39089079	LCNPRNSOGSLJFZ-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
CCNCCNC(=O)OC(C)(C)C	39953854	JMIGZQVLLZKDIS-UHFFFAOYSA-N	188.271	1.121	0	50	ADAA	in-vitro
O=C(O)c1cc2[nH]ccc2cn1	43220700	NIAARPKVLGAVLH-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
Cn1nccc1[C@@H]1CCCCN1	67424457	PDHQNRUUIJHWGJ-QMMMGPOBSA-N	165.240	1.235	0	50	ADAA	in-vitro
CN1C(=O)COc2cc(Cl)ccc21	84769873	MWJQKDMTYNAQDK-UHFFFAOYSA-N	197.621	1.695	0	50	ADAA	
CNC1CC(C)C1	87199634	UGUBYDRVJOZWSK-UHFFFAOYSA-N	99.177	1.004	0	50	ADAA	in-vitro
CC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100011707	ISGGLYJERYAKTR-QYNFOATHSA-N	194.274	1.907	0	50	ADAA	
CC[C@@H]1C(=O)NN=C1c1ccccc1	101041289	RGSHEIWREAOYDZ-VIFPVBQESA-N	188.230	1.547	0	50	ADAA	
Cc1cn2nc(C(=O)O)cc2c(C)n1	216707476	UKDFQTCSCQMWRQ-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	
CC1(C)NCC[C@@H]1OCC1CC1	601012424	GXUGNKFJFHOJBK-VIFPVBQESA-N	169.268	1.554	0	50	ADAA	
C=CC(=O)Nc1c(C)nn(CC)c1C	952992758	CUFIAEAJNYWVIX-UHFFFAOYSA-N	193.250	1.644	0	50	ADAA	
CC1(CN)CC(C(F)(F)F)C1	1857783421	NHMZPTDSHTVOJU-UHFFFAOYSA-N	167.174	1.924	0	50	ADAA	
CN(C)C(=O)Nc1ccccc1	97471	XXOYNJXVWVNOOJ-UHFFFAOYSA-N	164.208	1.780	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1C	164524	JWYSLVLBKXDZCW-NTSWFWBYSA-N	128.171	1.206	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1cccc(F)c1	294063	WNODWKRJSDXRKS-UHFFFAOYSA-N	195.193	1.743	0	50	ADAA	in-vitro
CCN(CCO)c1ccccc1	388116	HYVGFUIWHXLVNV-UHFFFAOYSA-N	165.236	1.505	0	50	ADAA	in-vitro
c1ccn2ccnc2c1	409233	UTCSSFWDNNEEBH-UHFFFAOYSA-N	118.139	1.334	0	50	ADAA	in-vitro
O=C1CCC[C@H]2C(=O)CCC[C@@H]12	1727037	MKIFFVCLZZRCQL-HTQZYQBOSA-N	166.220	1.725	0	50	ADAA	
Cc1cc(C=O)ccc1N(C)C	2243856	LOONFRKFJPYULD-UHFFFAOYSA-N	163.220	1.874	0	50	ADAA	
OC/C=C/C(F)(F)F	2555216	UUTWQLLIVDODPQ-OWOJBTEDSA-N	126.077	1.097	0	50	ADAA	in-vitro
Cc1nc2ccccc2n1CCN	3888453	UREWYRDRWNMMAZ-UHFFFAOYSA-N	175.235	1.303	0	50	ADAA	in-vitro
OCc1cccc(-c2cncnc2)c1	4271675	PUCNXFUXTNDXKP-UHFFFAOYSA-N	186.214	1.636	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)oc(C)c1CN	4342587	XHYYUBFCPNTODV-UHFFFAOYSA-N	197.234	1.532	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCCCCC1=O	4529381	BLNHITXSJKCQGZ-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
C[C@@H](O)[C@@H]1C=CCCC1	5751686	FRVOBIGHGFLOGN-HTQZYQBOSA-N	126.199	1.724	0	50	ADAA	
O=C(O)C(Cc1ccccc1)C(=O)O	6661085	JAEJSNFTJMYIEF-UHFFFAOYSA-N	194.186	1.015	0	50	ADAA	in-vitro
Cc1nc(C(F)(F)F)cc(=O)[nH]1	8698474	DBDRDWKBAGNHHS-UHFFFAOYSA-N	178.113	1.097	0	50	ADAA	in-vitro
Cc1ccc(CN)c(F)c1	12359178	QRRUYSDAUXURDL-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	
C[C@@H](CCC(=O)O)N1CCCC1	13483586	OBVUMCJLQKMUKG-QMMMGPOBSA-N	171.240	1.336	0	50	ADAA	in-vitro
CN[C@H](C)c1ccccn1	14807026	MJXPDBFDHSMVNS-SSDOTTSWSA-N	136.198	1.362	0	50	ADAA	in-vitro
O=Cc1ccc(F)nc1F	14982658	ZYCCUPSLEFLBNR-UHFFFAOYSA-N	143.092	1.172	0	50	ADAA	in-vitro
Cc1ccc2cn[nH]c2c1	14983527	HMMPHXCOTBASBC-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
COc1cc(C)c(O)c(OC)c1OC	15021201	UGNJWQMNCJYWHG-UHFFFAOYSA-N	198.218	1.726	0	50	ADAA	in-vitro
CCNc1cncc(Cl)n1	16124192	TWHYHIJEDMGXGG-UHFFFAOYSA-N	157.604	1.562	0	50	ADAA	in-vitro
O=c1[nH]ccc2sccc12	16972315	DUPNPBCUJHMSFZ-UHFFFAOYSA-N	151.190	1.590	0	50	ADAA	in-vitro
CCOc1cccc(C(=O)N(C)C)c1	20117196	UFFTYSVEVGQXMT-UHFFFAOYSA-N	193.246	1.787	0	50	ADAA	
Cc1ccc(CC(=O)O)c(C(=O)O)c1	39251253	WXLGCMZUBYKXHE-UHFFFAOYSA-N	194.186	1.320	0	50	ADAA	
O=C(O)c1ccc2cncnc2c1	44682206	SRKXVESHUPPYMO-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
O=C1NCCc2ccsc21	51943946	ORPWXKFFXAOFCU-UHFFFAOYSA-N	153.206	1.034	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(F)cc1C(=O)O	57937729	FXXMBGNOEIFPTJ-UHFFFAOYSA-N	198.149	1.151	0	50	ADAA	
C[C@H](CN(C)C)c1cnccn1	60263795	NOHCNCYWYBZEDT-MRVPVSSYSA-N	165.240	1.142	0	50	ADAA	
Cc1[nH]cnc1C1CCNCC1	76818255	OAAFGNFILDPKMU-UHFFFAOYSA-N	165.240	1.185	0	50	ADAA	
Oc1nc(Cl)ccc1F	95768675	OVBUBBZWODRDRD-UHFFFAOYSA-N	147.536	1.580	0	50	ADAA	
Nc1cc(F)c(O)c(Cl)c1	137696448	KEODCIJNJZOHFD-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	
COc1ccnc(O)c1C(F)(F)F	238385440	YTVQNEMRWFZGQM-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
CCC(CC)C[C@@H]1CCN[C@H]1C(=O)O	261361068	AUYXPDTZUHULRC-VHSXEESVSA-N	199.294	1.875	0	50	ADAA	
C1CCN([C@@H]2CC[C@H]3CNC[C@H]32)C1	307021211	GCFVJUMYTDWRHI-HBNTYKKESA-N	180.295	1.080	0	50	ADAA	
O=C(NO)Nc1ccccc1	161805	AAVSQBMWOCNSDL-UHFFFAOYSA-N	152.153	1.197	0	50	ADAA	in-vivo
Nc1cc(Cl)cnc1Cl	166669	OLZPJUVEGSNIJL-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
CN(C)[C@@H]1CCc2ccccc2C1=O	391373	GDDNPKYISZOYAA-LLVKDONJSA-N	189.258	1.746	0	50	ADAA	
Cc1ccc2nc([C@H](C)O)[nH]c2c1	514001	PMZZBUJEPJUANN-ZETCQYMHSA-N	176.219	1.925	0	50	ADAA	
CNCc1cccc(C)n1	1693959	NQMUUQGZZLWYGM-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
CC(=O)[C@H](C)[C@@H](C)C(C)=O	2014232	GECZPGNLQXZLFU-PHDIDXHHSA-N	142.198	1.437	0	50	ADAA	
CC[C@H](C)COC(C)=O	2034319	XHIUFYZDQBSEMF-LURJTMIESA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
CCOC(=O)[C@]1(C)CCCCC1=O	2046511	JPZANUHBLDNRJV-SNVBAGLBSA-N	184.235	1.699	0	50	ADAA	
CCCCNC(=O)c1cccc(N)c1	2171321	KHNPBDZUBXOTRQ-UHFFFAOYSA-N	192.262	1.799	0	50	ADAA	
OCc1cc(-c2ccco2)n[nH]1	3880858	NBADTAIDQSLLHA-UHFFFAOYSA-N	164.164	1.162	0	50	ADAA	in-vitro
CC1=C[C@H](C)C(=O)N(C)C(C)=C1	4973108	ICBFYUMYWPGHSH-QMMMGPOBSA-N	165.236	1.945	0	50	ADAA	
CC(C)C[C@@H](CN)CC(=O)O	5760031	AYXYPKUFHZROOJ-SSDOTTSWSA-N	159.229	1.082	0	50	ADAA	biogenic,in-man
CCOC(=O)C(=O)CC(C)C	5854519	MGSWAHQQBHNCEI-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	
Cc1cccc(N2CCCNCC2)n1	12359801	JKXRJULPFYHASQ-UHFFFAOYSA-N	191.278	1.190	0	50	ADAA	
O=C(O)c1cc(O)cc(F)c1F	15442479	UHGVHUUHCKECKJ-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	
OC/C=C/c1cc(F)cc(F)c1	16697784	LTGHGWDPLZTILW-OWOJBTEDSA-N	170.158	1.970	0	50	ADAA	in-vitro
CCn1c(C)cc(C)c(C(=O)O)c1=O	22688778	IBBHEXXKVUJJEO-UHFFFAOYSA-N	195.218	1.183	0	50	ADAA	in-vitro
NCc1cccc2cc[nH]c12	26896664	NMNYQFZHZZSSQC-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	in-vitro
COc1cnccc1Br	34156266	RLJLJPJHDXLJFY-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
COC(=O)c1cnn2cc(C)ccc12	34333788	SRCMADUBXYBMGV-UHFFFAOYSA-N	190.202	1.429	0	50	ADAA	
CC[C@@H](C)NCCNC(C)C	39712264	VELKVXYYFGKWRG-SECBINFHSA-N	158.289	1.373	0	50	ADAA	
O=NN1CCC(F)(F)CC1	114949272	FFEFLYLLIDMFKU-UHFFFAOYSA-N	150.128	1.399	0	50	ADAA	
COC(=O)c1sccc1CO	143595652	NFEVEDLQVJSKCA-UHFFFAOYSA-N	172.205	1.027	0	50	ADAA	
O=C(O)Cc1coc(C(F)F)n1	214140798	SCOMMIQPAWLNCV-UHFFFAOYSA-N	177.106	1.239	0	50	ADAA	
C[C@H](N)[C@@H]1Oc2ccccc2[C@H]1C	238854777	PIBPWCHMFHZHNL-VHSKPIJISA-N	177.247	1.898	0	50	ADAA	in-vitro
NC[C@H]1CC[C@H](CC(=O)O)CC1	252586225	OILYAPVNRYNPRT-ZKCHVHJHSA-N	171.240	1.226	0	50	ADAA	
Clc1ncn(-c2nccs2)n1	524728985	MRPMPAWRUPSDFR-UHFFFAOYSA-N	186.627	1.377	0	50	ADAA	
C[C@]1(c2cc[nH]n2)CCCNC1	616575789	MJSHMCHYLYGRQS-VIFPVBQESA-N	165.240	1.051	0	50	ADAA	
CCc1nnc(COC(=O)C2CC2)o1	807485119	YSYLCTYVAHJBSV-UHFFFAOYSA-N	196.206	1.085	0	50	ADAA	
CC(C)(C)OC(=O)[C@H]1COC=C1O	888084632	MJHWNUOTYBPLQX-LURJTMIESA-N	186.207	1.374	0	50	ADAA	in-vitro
CC(C)CNc1cccc2nncn12	891422455	VLOKNHWLLPBQKR-UHFFFAOYSA-N	190.250	1.797	0	50	ADAA	
O=C(O)/C=C/c1cccnc1	266005	VUVORVXMOLQFMO-ONEGZZNKSA-N	149.149	1.179	0	50	ADAA	biogenic,in-vitro
C[C@H]1CCCC[C@H]1C(=O)O	389535	VSKXJRZPVDLHFY-NKWVEPMBSA-N	142.198	1.897	0	50	ADAA	in-vitro
COc1cc2c(cc1O)CCC(=O)N2	391644	QFFHKNBZGXTZKN-UHFFFAOYSA-N	193.202	1.286	0	50	ADAA	
CNCCOc1ccccc1	1529109	GUMBNOITRNRLCS-UHFFFAOYSA-N	151.209	1.285	0	50	ADAA	in-vitro
CCC[C@@H](C)CCO	2019771	YGZVAQICDGBHMD-SSDOTTSWSA-N	116.204	1.805	0	50	ADAA	in-vitro
O=C(O)CSC(F)(F)F	6292514	CDXSCTQQQWTJNJ-UHFFFAOYSA-N	160.116	1.324	0	50	ADAA	in-vitro
OC[C@@H]1CCN(c2ccccc2)C1	11892747	GJFYMULJMJYQAD-SNVBAGLBSA-N	177.247	1.505	0	50	ADAA	in-vitro
Cc1cc(F)c(F)cc1C(=O)O	12359154	LDMHYYGJZWDBQL-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
Oc1ccn(-c2ccccc2)n1	16667309	MKMDCEXRIPLNGJ-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	in-vitro
CO[C@@H]1OCc2ccccc21	24318423	HHFOTZJVYJNYJC-SECBINFHSA-N	150.177	1.862	0	50	ADAA	in-vitro
CS(=O)(=O)Oc1ccc(F)cc1	28051528	KERGNBBIBYFCRB-UHFFFAOYSA-N	190.195	1.164	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1cnn2C	30678045	XSFSEOKZIRNPQO-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
CN(C)c1ccc(N=O)c(O)c1	30834178	RXCPNLWXGCCTFR-UHFFFAOYSA-N	166.180	1.856	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(=O)cc[nH]c2c1	32914907	QNDMXIULYGYMJK-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
O=Cc1cccc2nccn12	39061563	IZZPLXLDWJCBDF-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
C[C@H]1C[C@H](c2ccccc2)S1(=O)=O	45027604	JGZPRGOJZMJWCW-WCBMZHEXSA-N	196.271	1.935	0	50	ADAA	
COc1cc(C=O)cc(C(=O)O)c1	85210095	DYXJFLKQBAPWDM-UHFFFAOYSA-N	180.159	1.206	0	50	ADAA	in-vitro
Nc1nccnc1C(F)(F)F	91252204	GDOQHWXDKQJKLT-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
O=C(O)CCc1cccc(C(=O)O)c1	95590835	XUOCLOJWCPUKCS-UHFFFAOYSA-N	194.186	1.402	0	50	ADAA	in-vitro
COC(=O)c1ccnc(F)c1F	95931492	VCCABRBOMTXCBI-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	
NC[C@H]1C[C@H]2C=C[C@H]1C21CC1	100011158	UOFXCPIGEWFBTF-IWSPIJDZSA-N	149.237	1.547	0	50	ADAA	
CC1(C)CN[C@@H]1c1cccnc1	113226452	OXXJANOVAFHSPQ-SECBINFHSA-N	162.236	1.752	0	50	ADAA	in-vitro
COCOC/C(C)=C\COC(C)=O	209687785	KXIIWTCRITXQHE-YWEYNIOJSA-N	188.223	1.116	0	50	ADAA	
O=C(O)c1ccn([C@@H]2CC2(F)F)n1	1535643794	NWTLBANZXWFZSD-RXMQYKEDSA-N	188.133	1.161	0	50	ADAA	
O=C1c2ccccc2C[C@]12CCNC2	1857782953	FNSKPBBDIXSHQB-LBPRGKRZSA-N	187.242	1.405	0	50	ADAA	
OCc1ccccc1CN1CCCC1	54753	PFXHKECPFIBDRU-UHFFFAOYSA-N	191.274	1.775	0	50	ADAA	in-vitro
COc1ccc(NC(C)=O)cc1N	120146	SJWQCBCAGCEWCV-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	in-vitro
CCOC(=O)Nc1ccc(C)cn1	253701	LFWDOAOPDAIEKD-UHFFFAOYSA-N	180.207	1.958	0	50	ADAA	
CCO[C@@H]1OC(=O)c2ccccc21	397138	VCBNFFOSUGMASJ-SNVBAGLBSA-N	178.187	1.892	0	50	ADAA	
Cc1cnc(S)nc1S	399481	KQRLVMSUOWYRHL-UHFFFAOYSA-N	158.251	1.362	0	50	ADAA	
COC(=O)CC(=O)c1cccc(C)c1	2575226	OXXOTNVLAORSGM-UHFFFAOYSA-N	192.214	1.741	0	50	ADAA	
CC[C@]1(O)C[C@@H](C)N(C)C[C@@H]1C	4141683	XEOCATJPKSQIPI-AEJSXWLSSA-N	171.284	1.488	0	50	ADAA	
CC(=O)NC1(C)CCCCC1	12137019	ZXNNVOLXHKFKMT-UHFFFAOYSA-N	155.241	1.845	0	50	ADAA	
O=C(O)c1cc(F)cc(F)c1O	16158104	GZPCNALAXFNOBT-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
O=C(O)c1cncc(C(F)(F)F)c1	16159909	RKFDCELCLIZRRH-UHFFFAOYSA-N	191.108	1.799	0	50	ADAA	in-vitro
O=C1CCc2[nH]ccc2C1	18616371	CUHBSXKECYLHTF-UHFFFAOYSA-N	135.166	1.073	0	50	ADAA	in-vitro
CCc1cc(Cl)nc(N(C)C)n1	19090417	RAASKXZZDRRVPI-UHFFFAOYSA-N	185.658	1.758	0	50	ADAA	in-vitro
O=C1CCOc2cccc(F)c21	22116107	AVJVYZBPSAQLLA-UHFFFAOYSA-N	166.151	1.791	0	50	ADAA	in-vitro
NCc1ccncc1Cl	35569966	AAEMFCVTGBYCHP-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	
COC(=O)c1cc(C)cc(N)c1O	39248565	BYDBTYDCQJZXAT-UHFFFAOYSA-N	181.191	1.069	0	50	ADAA	
O=C(CC1CC1)C1CC1	39427223	LEDDGPDZNVLLII-UHFFFAOYSA-N	124.183	1.766	0	50	ADAA	in-vitro
O=C(O)c1cccc2c(=O)cc[nH]c12	47912995	HBZGTHSCSFZZGL-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
Cn1cnc2ccnc(Cl)c21	59387708	VHLMQGSRUSNLIQ-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	
FC1(F)CC[C@H]2CNC[C@@H]21	82162949	AXWZHQLOPCLIMR-WDSKDSINSA-N	147.168	1.251	0	50	ADAA	
C[C@H]1CCCN([C@H](C)CO)C1	101001407	IVFMCLNSQCOKJU-DTWKUNHWSA-N	157.257	1.099	0	50	ADAA	in-vitro
Nc1ccnc(C2CCNCC2)c1	148945560	ZFDQXPREKIEADS-UHFFFAOYSA-N	177.251	1.131	0	50	ADAA	
COC(=O)[C@@H]1CCC(SC)=N1	306145217	OINICFXBUAEVSI-YFKPBYRVSA-N	173.237	1.083	0	50	ADAA	in-vitro
CC(=O)[C@@H]1COc2cc(F)ccc2C1	675063253	AIFKCKCSEGQVDM-VIFPVBQESA-N	194.205	1.966	0	50	ADAA	
O=C(O)c1cnn([C@H]2CC2(F)F)c1	950756207	XOSUOSQZVIFQJM-YFKPBYRVSA-N	188.133	1.161	0	50	ADAA	
CCCOC(=O)OCCF	1083805660	JDPFSZYKBGGGNG-UHFFFAOYSA-N	150.149	1.519	0	50	ADAA	
CC12CC(CN)(C1)C2	1772798875	YAVCPXDRMKSCTP-UHFFFAOYSA-N	111.188	1.135	0	50	ADAA	
CC1(C)CCO[C@@H](CN)C1	1857783922	OQWAWXNELUXDKT-SSDOTTSWSA-N	143.230	1.150	0	50	ADAA	
N=C(N)c1ccc(F)c(Cl)c1	89244	JEKDVUSWMBGDNX-UHFFFAOYSA-N	172.590	1.763	0	50	ADAA	in-vitro
OCc1ccsc1	158760	BOWIFWCBNWWZOG-UHFFFAOYSA-N	114.169	1.240	0	50	ADAA	endogenous,in-man
Nc1ccc(Cl)nc1Cl	163268	MJVZSRZTBDMYLX-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	in-vitro
CNc1ccncc1	332647	LSCYTCMNCWMCQE-UHFFFAOYSA-N	108.144	1.123	0	50	ADAA	in-vitro
O=C(O)c1c(F)cc(O)cc1F	2243359	NFIQGYBXSJQLSR-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	
COc1ccccc1[C@H](N)CC(=O)O	2387377	UAZGIQATDPCZHH-MRVPVSSYSA-N	195.218	1.170	0	50	ADAA	in-vitro
COC(=O)c1csc(Cl)n1	4368841	PZLJTHDJLAXFAW-UHFFFAOYSA-N	177.612	1.583	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C(C)=CC(=O)O[C@H]1C	4612823	BTBXQESVZJMYGU-IONNQARKSA-N	198.218	1.057	0	50	ADAA	
COc1ccc(C(=O)O)cc1C(=O)O	4692173	JIICYHFLIOGGHE-UHFFFAOYSA-N	196.158	1.092	0	50	ADAA	in-vitro
NCc1ccccc1-n1cccc1	6657964	BNDYBXDAGIQWOB-UHFFFAOYSA-N	172.231	1.936	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@@H](C)[C@@H]1CCCO1	12381908	DIWHALIQFNGIPK-IUCAKERBSA-N	185.267	1.326	0	50	ADAA	
c1ccc2c(c1)nnn2Cn1ccnc1	13234081	PJKXDHWCKFAOTI-UHFFFAOYSA-N	199.217	1.134	0	50	ADAA	
Sc1ncnc(-c2ccccc2)n1	16124896	HZDDITRJLSQBSK-UHFFFAOYSA-N	189.243	1.827	0	50	ADAA	in-vitro
COCCNCc1sccc1C	16363174	WSQARWVUINZESJ-UHFFFAOYSA-N	185.292	1.793	0	50	ADAA	
CNCc1c(F)cccc1F	22216945	XPBNFWNPKIKOPU-UHFFFAOYSA-N	157.163	1.684	0	50	ADAA	in-vitro
CCNC(=O)c1cc(F)ccc1F	23119841	VMNRGEZTDCWQLU-UHFFFAOYSA-N	185.173	1.715	0	50	ADAA	
OCC[C@H]1CC12CC2	38281919	MJIWDGGQDVOYPX-LURJTMIESA-N	112.172	1.169	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]1C1CC1	51690974	MZCSKKFXNXGUGR-PHDIDXHHSA-N	126.155	1.117	0	50	ADAA	in-vitro
COC(=O)c1cc(C)c(O)c(N)c1	114514558	JXUSYVMEOHYQAL-UHFFFAOYSA-N	181.191	1.069	0	50	ADAA	
O=C(O)/C=C\[C@H]1C[C@H]2C=C[C@H]1C2	135966830	PSQVRPSVCYLDTE-HLGYYGQXSA-N	164.204	1.839	0	50	ADAA	
Oc1nc(Cl)nn2cccc12	306145460	FWRBBSRLGVCMIR-UHFFFAOYSA-N	169.571	1.088	0	50	ADAA	in-vitro
CC1(CN)CC2(CCC2)C1	575491115	RAMWTIQGWMSBJY-UHFFFAOYSA-N	139.242	1.916	0	50	ADAA	
O=Cc1cc2c(F)nccc2[nH]1	953106382	HFCMCEQYXZJMEV-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	
O=C(O)CC1(CC(=O)O)CCCC1	249320	FWPVKDFOUXHOKQ-UHFFFAOYSA-N	186.207	1.496	0	50	ADAA	in-vitro
Nc1c(F)c(N)c(F)c(F)c1F	1704671	FXGQUGCFZKMIJW-UHFFFAOYSA-N	180.104	1.407	0	50	ADAA	in-vitro
Nc1ccc(Br)c(N)c1	1715490	HQDCQNCMUSAKQU-UHFFFAOYSA-N	187.040	1.614	0	50	ADAA	
Cc1c(Cl)cccc1C(N)=O	2563288	LBGDADHDWVIRII-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	in-vitro
NC[C@@H]1CCCN2CCCC[C@@H]12	2586579	WSBDCEJEINRUML-UWVGGRQHSA-N	168.284	1.210	0	50	ADAA	
Nc1ccc2sncc2c1	3643730	LPUJHVNRGNTQPL-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
COc1cccc2c1OC[C@H]2N	8699636	VXCOSBXVTCJRSD-SSDOTTSWSA-N	165.192	1.087	0	50	ADAA	in-vitro
Cc1ccc2c(c1)OCC[C@H]2N	11849005	VLFWKNOFAQNDID-SECBINFHSA-N	163.220	1.777	0	50	ADAA	
Oc1cccc2cncnc12	15767323	LNNRQIKKDKDFRV-UHFFFAOYSA-N	146.149	1.335	0	50	ADAA	
CCc1cc(OC)cc(=O)o1	16697912	CRYDMVQAZDVQSO-UHFFFAOYSA-N	154.165	1.211	0	50	ADAA	
Nc1c[nH]c2ccccc2c1=O	17110501	NIQNIQVCPKCNQS-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
CCCOc1ccccc1CN	19092293	OGRKHGGNPBWHSN-UHFFFAOYSA-N	165.236	1.934	0	50	ADAA	in-vitro
Cc1cccn2cc(CN)nc12	19093450	BZCVHNHCTCEWTK-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	in-vitro
Nc1cc(Br)ccn1	19862889	BAQKUNMKVAPWGU-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CCNC(=O)c1cc(F)cc(F)c1	23119817	HSUIJBBAYAAOBW-UHFFFAOYSA-N	185.173	1.715	0	50	ADAA	
CC(=O)Nc1ccc(F)c(C)n1	34155838	SVFSBGLXACEVHN-UHFFFAOYSA-N	168.171	1.488	0	50	ADAA	in-vitro
COc1ncccc1[C@@H](C)O	34215845	VLIFVHCCBIVTPB-ZCFIWIBFSA-N	153.181	1.144	0	50	ADAA	
O=C(N[C@@H]1CC=CCC1)C(F)(F)F	38220872	BRUZPHLIKWLQMW-ZCFIWIBFSA-N	193.168	1.774	0	50	ADAA	in-vitro
CCCCC1=NCCO1	38888339	VERUITIRUQLVOC-UHFFFAOYSA-N	127.187	1.605	0	50	ADAA	
CCC[C@@H](C)CC(C(=O)O)C(=O)O	44126816	LKNWVWHIXKBEOZ-ZCFIWIBFSA-N	188.223	1.598	0	50	ADAA	
Cc1cncc2[nH]ccc12	44712726	XAARYQDTXBRXAA-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
NC1(c2ccsc2)CC1	54404888	UKWHKEFOAFKCEY-UHFFFAOYSA-N	139.223	1.696	0	50	ADAA	
COC(=O)c1cc(F)c(N)c(F)c1	59358694	USVQDPOQLNDARY-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
COc1cccc2nc(C=O)cn12	82398915	YALMBLYAIPUGJF-UHFFFAOYSA-N	176.175	1.155	0	50	ADAA	in-vitro
COC(=O)CC[C@@H](CN)C(F)(F)F	115688704	KKRBFHDEOGWXNV-YFKPBYRVSA-N	199.172	1.077	0	50	ADAA	
NC[C@@H]1CCc2cc(F)ccc2O1	145700431	IYPVOSGPLOGNNR-VIFPVBQESA-N	181.210	1.478	0	50	ADAA	
COc1cnccc1[C@@H](N)C1CC1	157779198	BEQRDQVCLGZDBT-JTQLQIEISA-N	178.235	1.500	0	50	ADAA	
COC(=O)c1cc(Cl)cc(F)n1	238359073	RSKKNJAYJNVNCF-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	
Cc1ccc2n(C)cccc-2c1=N	334159121	MKXUPDZUKVASKA-UHFFFAOYSA-N	172.231	1.918	0	50	ADAA	
CC(C)C(=O)N1CC(CC(F)F)C1	335384135	DYOHAPANMLONNK-UHFFFAOYSA-N	191.221	1.756	0	50	ADAA	
CC(=O)O[C@@H]1CCC[C@@H]2NCCC[C@H]21	584904282	ZBZWFZQSKTXWNB-OUAUKWLOSA-N	197.278	1.470	0	50	ADAA	
Fc1cncc(F)c1CNC1CC1	685946985	YJNXHQHLZBLIBZ-UHFFFAOYSA-N	184.189	1.612	0	50	ADAA	
C=CC(=O)N(C)[C@H](C)c1cnn(C)c1	710524610	MAFQDPNXLLILQS-MRVPVSSYSA-N	193.250	1.126	0	50	ADAA	
O=C(O)c1c(O)cc(Cl)cc1F	725328233	SUUNFAVSEGZHFB-UHFFFAOYSA-N	190.557	1.883	0	50	ADAA	
COc1nsc(OC)c1[C@@H](C)N	885527989	GYQJFRSONNLJMF-SCSAIBSYSA-N	188.252	1.180	0	50	ADAA	
O=C(O)c1ccc(F)cc1F	167018	NJYBIFYEWYWYAN-UHFFFAOYSA-N	158.103	1.663	0	50	ADAA	in-vitro
COC(=O)c1ccc(C=O)s1	334188	APNKWEPRZUSZCJ-UHFFFAOYSA-N	170.189	1.347	0	50	ADAA	in-vitro
COC(=O)c1csc(C=O)c1	334193	GNXNZRYWBFMVHK-UHFFFAOYSA-N	170.189	1.347	0	50	ADAA	in-vitro
O=C(O)c1ccc(-c2ncc[nH]2)cc1	1388075	YJCYHGYOXHANSY-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
CCOC(=O)C[C@]1(C)OC[C@H](C)O1	1693596	GSIXJEIRJVOUFB-IONNQARKSA-N	188.223	1.091	0	50	ADAA	endogenous,in-man
N#COc1ccccc1	2004401	CWHFDTWZHFRTAB-UHFFFAOYSA-N	119.123	1.546	0	50	ADAA	in-vitro
COc1nc(C)ccc1F	2384013	DAQMWRIPXIPMAA-UHFFFAOYSA-N	141.145	1.538	0	50	ADAA	in-vitro
O=C(O)CC(F)(F)F	2526262	KSNKQSPJFRQSEI-UHFFFAOYSA-N	128.049	1.023	0	50	ADAA	
CC1=C(C(=O)O)CCCO1	4280894	LPCRMEXGDMZEMF-UHFFFAOYSA-N	142.154	1.155	0	50	ADAA	in-vitro
Cc1ncc([C@@H](O)C(F)(F)F)[nH]1	5285761	OCWKXTRYORMEFV-RXMQYKEDSA-N	180.129	1.314	0	50	ADAA	
CC[C@@H](CO)NCc1ccc(F)cc1	5907669	CSFUDWGDTZOTJO-NSHDSACASA-N	197.253	1.686	0	50	ADAA	
CCNCCc1ccccn1	5981534	IFZVQNMIQKLTKI-UHFFFAOYSA-N	150.225	1.234	0	50	ADAA	in-vitro
Clc1ccc2c(c1)CNCCN2	12649247	UZKODBURRKASTJ-UHFFFAOYSA-N	182.654	1.855	0	50	ADAA	in-vitro
O[C@H]1CCC[C@H]2[C@@H]1CCC[C@H]2O	18089574	BABJMFGHXVXNKB-AATLWQCWSA-N	170.252	1.308	0	50	ADAA	
CCCN[C@@H]1C(=O)Nc2ccccc21	19481335	IYBZFUAHHZTKDG-JTQLQIEISA-N	190.246	1.679	0	50	ADAA	
CC(C)NC1CC1	20281771	XWGXFOVSOYMSGT-UHFFFAOYSA-N	99.177	1.147	0	50	ADAA	
NC(=S)COC(=O)c1ccccc1	21985702	LYBOTVJZCONKDN-UHFFFAOYSA-N	195.243	1.130	0	50	ADAA	
CCCC[C@@H](CC(C)=O)C(=O)O	38890128	UAXYZEFHBYNQTB-QMMMGPOBSA-N	172.224	1.857	0	50	ADAA	
C[C@@H](N)c1ccn(C)c1	39073745	LOCUKVKZMLTDJC-ZCFIWIBFSA-N	124.187	1.045	0	50	ADAA	
Cc1cc[n+]([O-])c(Cl)c1	39236321	CTRINZIZOOSLLD-UHFFFAOYSA-N	143.573	1.282	0	50	ADAA	
Cn1ncc2cccc(C=O)c21	44076439	AUHRZXONDSMLBP-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
Cc1cc(CCN)c(C)n1C	52790595	NHAYESKAGGZSGC-UHFFFAOYSA-N	152.241	1.143	0	50	ADAA	in-vitro
CCC(O)(CC)C1CC1	71766958	LLYXLODHKZHORK-UHFFFAOYSA-N	128.215	1.948	0	50	ADAA	
Cc1ncc(Cl)cc1C=O	71864203	ICFQRWWRWCBOTL-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
CCNc1cc(C(F)(F)F)n[nH]1	79387577	OUQVDDOWSCSPKW-UHFFFAOYSA-N	179.145	1.860	0	50	ADAA	
COc1ccc2c(c1)SC[C@@H](N)C2	82908081	WLXOSEFPIYSSLA-QMMMGPOBSA-N	195.287	1.671	0	50	ADAA	in-vitro
CCC(F)(F)CC(=O)OC	95147707	KYZPTYKWCVHPIR-UHFFFAOYSA-N	152.140	1.595	0	50	ADAA	
NC1[C@@H]2CN(Cc3ccccc3)C[C@@H]12	100004844	AWZOKHOIEDMSLL-GHMZBOCLSA-N	188.274	1.076	0	50	ADAA	in-vitro
C[C@@H](OCc1cncs1)C(=O)O	134027605	RCPWTRNBNAYBEV-RXMQYKEDSA-N	187.220	1.133	0	50	ADAA	
C[C@@H](O)Cc1ccc(N)c([N+](=O)[O-])c1	146791902	XSZCJEDTVDAWSC-ZCFIWIBFSA-N	196.206	1.100	0	50	ADAA	
COC(=O)c1cnc2[nH]cc(C)c2c1	206018060	IYTGHSWVWZKGAM-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
N[C@H]1CC[C@@H](Nc2cnccn2)CC1	238689623	XSHQEZZWGKINSU-KYZUINATSA-N	192.266	1.158	0	50	ADAA	
CON=Cc1ccc(C(=O)O)cc1	254444143	GOJYSIUTEMBHIG-UHFFFAOYSA-N	179.175	1.365	0	50	ADAA	
Fc1ccc(N2CCSCC2)nc1	306513357	AHQYKWKKDKETKV-UHFFFAOYSA-N	198.266	1.774	0	50	ADAA	
Nc1nc(C[C@@H]2CCOC2)cs1	307551689	ZHEPGPFOXCJTKY-LURJTMIESA-N	184.264	1.304	0	50	ADAA	
CNC(=O)Cc1cc(F)ccc1OC	334700016	STSCBFLULZWCDJ-UHFFFAOYSA-N	197.209	1.123	0	50	ADAA	
C[C@@H]1c2c[nH]nc2CC[C@@H]1C(=O)O	642882223	DRTQGXBVFSTOGO-WDSKDSINSA-N	180.207	1.160	0	50	ADAA	
N[C@@H]1C[C@H]1c1cccc2c1OCCO2	1535701382	DSARUSZRNQLYFX-DTWKUNHWSA-N	191.230	1.272	0	50	ADAA	
C[C@H]1CC[C@H]2CN=C(N(C)C)N2C1	2325801824	XTPDWWHTOQKWNR-IUCAKERBSA-N	181.283	1.018	0	50	ADAA	
CC1OC(C)OC(C)O1	1886	SQYNKIJPMDEDEG-UHFFFAOYSA-N	132.159	1.088	0	50	ADAA	endogenous,world
COc1ccccc1N1CCNCC1	12687	VNZLQLYBRIOLFZ-UHFFFAOYSA-N	192.262	1.105	0	50	ADAA	in-vivo
COc1cccc(NC(=O)N(C)C)c1	129841	BGDUKFUILQWOAE-UHFFFAOYSA-N	194.234	1.789	0	50	ADAA	
Clc1ccc(Cl)nn1	1685243	GUSWJGOYDXFJSI-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	
COC(=O)CCCCCC(=O)O	2389934	YOLQOHRXBGFZED-UHFFFAOYSA-N	174.196	1.195	0	50	ADAA	in-vitro
CN1CCC([C@@H]2CCCN2)CC1	3732446	UGVJHWPLIQCUHK-JTQLQIEISA-N	168.284	1.080	0	50	ADAA	in-vitro
CC(C)C[C@H](N)C(=O)OC(C)C	4948444	KDESEECZHLTGMH-QMMMGPOBSA-N	173.256	1.311	0	50	ADAA	in-vitro
CC1=CC[C@H](CO)CC1	5427105	TXBCFLDVMGKXEO-QMMMGPOBSA-N	126.199	1.725	0	50	ADAA	in-vitro
Oc1ccccc1C1=NCCCN1	5583924	ASEAXFLYJBVEGB-UHFFFAOYSA-N	176.219	1.132	0	50	ADAA	
NNc1cccc(OC(F)(F)F)c1	5714201	PGUYGXWLFYYEFI-UHFFFAOYSA-N	192.140	1.871	0	50	ADAA	in-vitro
Oc1cccc2[nH]ccc12	6524907	NLMQHXUGJIAKTH-UHFFFAOYSA-N	133.150	1.874	0	50	ADAA	biogenic,in-vitro
CC(=O)c1cc(C(=O)O)ccc1O	8048294	FPBXWXGOFQSROI-UHFFFAOYSA-N	180.159	1.293	0	50	ADAA	in-vitro
C[C@H]1CC2(CCC1=O)OCCO2	8649778	AFCOTJOAYFEMMV-ZETCQYMHSA-N	170.208	1.119	0	50	ADAA	in-vitro
CC(=O)n1c(N)nc2ccccc21	11535804	ORKAXQUWISLPHR-UHFFFAOYSA-N	175.191	1.279	0	50	ADAA	
CC(C)(C)N1CC[C@@H](CN)C1	11891442	VEEMPJFRZBKMQS-QMMMGPOBSA-N	156.273	1.066	0	50	ADAA	
CC[C@H](CCN)n1cc(Cl)cn1	12357765	AKLXSUBMIKATRY-MRVPVSSYSA-N	187.674	1.836	0	50	ADAA	
NCc1nncn1C1CCCCC1	19090040	KGYVXCXJTQNMPV-UHFFFAOYSA-N	180.255	1.242	0	50	ADAA	
Cc1cnc(N)c(Br)n1	20358075	VQNGEHYFPRPIGF-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
CC(=O)c1ncccc1Cl	34334356	GMXZSVFWDQBSFR-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	
N[C@H]1CCCOc2ccccc21	34612057	QJQARXIEBJBMRM-VIFPVBQESA-N	163.220	1.859	0	50	ADAA	in-vitro
NC(=O)CCSc1ccc(F)cc1	37387376	YUXHRHJTMUPKJI-UHFFFAOYSA-N	199.250	1.793	0	50	ADAA	in-vitro
CC1(C)C[C@@]2(C)CC[C@H](O)[C@H]2C1=O	71786060	GARJDKVIPQIGFK-DKCNOQQISA-N	182.263	1.763	0	50	ADAA	
Clc1ccnc2nccnc12	84305516	JVLXOXUSFFORHY-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	
COC(=O)c1cc(F)cc(C=O)c1	95764425	VLFQXVIURJDHTO-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
O=C(O)C1(Nc2ccccc2)CC1	143772888	PEQKOXWTSSMZHA-UHFFFAOYSA-N	177.203	1.716	0	50	ADAA	
CC(C)Cc1ncccc1CO	168192315	HIEINLRZXMTSEU-UHFFFAOYSA-N	165.236	1.772	0	50	ADAA	
Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2	170620290	AQIVISWYEYMMHQ-PBINXNQUSA-N	191.278	1.418	0	50	ADAA	in-vitro
Cc1ccc(-n2ccc(C)n2)c(N)n1	199461598	NLPXIZYKKXXWSE-UHFFFAOYSA-N	188.234	1.466	0	50	ADAA	
C[C@]1(F)CCCN(CCCO)C1	336267478	RYLVXHJZODBTBZ-VIFPVBQESA-N	175.247	1.193	0	50	ADAA	
C[C@@H](N)[C@@H]1COc2cc(F)ccc2C1	675064160	WTTJRDXOGVHYAG-APPZFPTMSA-N	195.237	1.724	0	50	ADAA	
CC(C)(C)c1ccc2nnc(O)n2n1	950757177	DTRDOHUKSBBGAB-UHFFFAOYSA-N	192.222	1.127	0	50	ADAA	
CCc1ccccc1NC(N)=O	396607	JVCAOEDDDQNLJU-UHFFFAOYSA-N	164.208	1.740	0	50	ADAA	
CC(C)Oc1ccc(CO)cc1	1695429	ZNJLQCPPAZECMW-UHFFFAOYSA-N	166.220	1.966	0	50	ADAA	in-vitro
COCC[n+]1ccc(C)cc1C	2156572	DCVGZHNVJJDMHM-UHFFFAOYSA-N	166.244	1.237	0	50	ADAA	
CN(C)C(=O)c1ccnc(Cl)c1	2524998	WSLAJZPKKCKUDK-UHFFFAOYSA-N	184.626	1.437	0	50	ADAA	in-vitro
Cc1nc2scc(C)n2c1C=O	2584092	ZQFFVLCBWVWJTJ-UHFFFAOYSA-N	180.232	1.825	0	50	ADAA	in-vitro
Fc1ncc(Br)cn1	4198784	CTWZYPZCDJKBRS-UHFFFAOYSA-N	176.976	1.378	0	50	ADAA	in-vitro
OCc1cc(Cl)c2c(c1)OCO2	4206585	FSWCGDRZCGPHEH-UHFFFAOYSA-N	186.594	1.561	0	50	ADAA	in-vitro
Cn1nc(CO)c2ccccc21	4277250	KMEYZHACDFMRCW-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	
OC[C@@H]1CC=CCC1	4521851	VEIYJWQZNGASMA-SSDOTTSWSA-N	112.172	1.335	0	50	ADAA	in-vitro
CC[C@@H](C)NC	5922267	PYFSCIWXNSXGNS-RXMQYKEDSA-N	87.166	1.004	0	50	ADAA	in-vitro
Cc1nc(-c2ccncc2)no1	6667086	JZIKSOZOBQKFEX-UHFFFAOYSA-N	161.164	1.440	0	50	ADAA	in-vitro
CC[C@@H](CCN)n1cccn1	12357758	JSTGFYQVFVXIJS-QMMMGPOBSA-N	153.229	1.183	0	50	ADAA	
CC(C)(C)c1ncc[nH]1	13220227	CTUNHIMNHSKDBN-UHFFFAOYSA-N	124.187	1.707	0	50	ADAA	in-vitro
CCc1nccn1[C@H](C)C(=O)O	14000382	UVRKFWGOJHEIIQ-ZCFIWIBFSA-N	168.196	1.091	0	50	ADAA	in-vitro
OCc1noc(C2CCCC2)n1	19090792	YAUAWIRKPIBZMA-UHFFFAOYSA-N	168.196	1.220	0	50	ADAA	in-vitro
Cc1cccnc1[C@@H]1CCCN1	32914755	QIQHWGGROIBWSH-VIFPVBQESA-N	162.236	1.815	0	50	ADAA	
CC(C)c1ncccc1O	39051026	STGIQUWUMVGKFA-UHFFFAOYSA-N	137.182	1.911	0	50	ADAA	in-vitro
Nc1c(Cl)cccc1C=O	91363943	FVFGTMXRHNSEMC-UHFFFAOYSA-N	155.584	1.735	0	50	ADAA	in-vitro
O=S=Nc1cc(F)cc(F)c1	96032125	DCCUESWRSYLELE-UHFFFAOYSA-N	175.159	1.993	0	50	ADAA	
O=Cc1sncc1C(F)(F)F	144540248	HRMRACKJMKQKHK-UHFFFAOYSA-N	181.138	1.974	0	50	ADAA	
CC(C)C1=NO[C@@](C)(C(=O)O)C1	226083219	BYKCWLHHWBGFMT-MRVPVSSYSA-N	171.196	1.262	0	50	ADAA	
Fc1ccccc1Nc1nnco1	307581123	BVBCPRMLCJGGFV-UHFFFAOYSA-N	179.154	1.952	0	50	ADAA	
O=C(O)[C@H]1CC[C@H](C2CCCC2)CN1	675059384	HAZPCRPHTKOLCY-VHSXEESVSA-N	197.278	1.629	0	50	ADAA	
CCC[C@H](N)[C@]1(O)COC(C)(C)C1	958528579	VKCNXAHXUDPCPT-WCBMZHEXSA-N	187.283	1.044	0	50	ADAA	
CC(F)(F)c1cccnc1N	1775956400	WASIFYWHOBGUAD-UHFFFAOYSA-N	158.151	1.776	0	50	ADAA	
O=C(O)[C@H]1CC(=O)C12CCCC2	1857783025	JWLXRUKYHJEAQJ-ZCFIWIBFSA-N	168.192	1.220	0	50	ADAA	
CC(=O)Nc1ccc2c(c1)CCC2=O	128918	GHUPGGYDRVSZSW-UHFFFAOYSA-N	189.214	1.774	0	50	ADAA	in-vitro
CCCC(=O)Nc1c(C)n[nH]c1C	177097	YCTQOGOFEYWARP-UHFFFAOYSA-N	181.239	1.765	0	50	ADAA	
COC[C@H](C)NCc1ccccc1F	183713	NPLAJHVLMBGXAG-VIFPVBQESA-N	197.253	1.950	0	50	ADAA	in-vitro
CC(=O)c1ccc(C)nc1	1641743	PVRYOKQFLBSILA-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	in-vitro
COC(=O)Cc1ccccc1OC	1765758	BNQRSYFOIRGRKV-UHFFFAOYSA-N	180.203	1.411	0	50	ADAA	in-vitro
O=C(O)CS[C@H]1CCCCO1	2156108	NFZDVJZULSKYAY-ZETCQYMHSA-N	176.237	1.331	0	50	ADAA	
CCn1cc(Cl)c(CN)n1	2534195	MEZJZDGZPVYJTM-UHFFFAOYSA-N	159.620	1.015	0	50	ADAA	
CC(=O)Cn1nc(Cl)nc1Cl	4689730	GHHPTRPUNZLOGZ-UHFFFAOYSA-N	194.021	1.174	0	50	ADAA	in-vitro
NCCC(=O)OCc1ccccc1	4899484	CANCPUBPPUIWPX-UHFFFAOYSA-N	179.219	1.079	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(CC(=O)O)cc1	6165883	MROJXXOCABQVEF-UHFFFAOYSA-N	193.202	1.272	0	50	ADAA	world
Nc1nnc(-c2ccc(Cl)cc2)o1	8655129	ZMWWZXSPDQIWAZ-UHFFFAOYSA-N	195.609	1.972	0	50	ADAA	in-vitro
COc1ccc(O)c(OC)c1	13376192	MNVMYTVDDOXZLS-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	in-vitro
Cc1c[nH]c2ncccc12	14984918	PKZDPOGLGBWEGP-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
O=C(O)[C@H]1Cc2cc(Cl)ccc2N1	15635451	FXZZXHFPSBXQKT-MRVPVSSYSA-N	197.621	1.761	0	50	ADAA	
CN(Cc1ccccc1)C(N)=S	19089029	VGECWZHYDMFANY-UHFFFAOYSA-N	180.276	1.362	0	50	ADAA	in-vitro
COc1ccc2oc(CN)nc2c1	19092651	YTJKOTYLRCBOCX-UHFFFAOYSA-N	178.191	1.295	0	50	ADAA	
Cc1ccc(Br)c(N)n1	19798390	JYWWGZAAXTYNRN-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
COc1ccc2c(c1)CCC(=O)N2C	34480273	BXFXFKSRPKMJSM-UHFFFAOYSA-N	191.230	1.604	0	50	ADAA	
CCOC(=O)CCC(C)(F)F	44831081	BMPDDDGLNXKZFD-UHFFFAOYSA-N	166.167	1.985	0	50	ADAA	in-vitro
O[C@H](c1ccccc1)c1cncnc1	52886794	MSABLPGMOIPFFY-LLVKDONJSA-N	186.214	1.558	0	50	ADAA	
N[C@H]1CCOc2c(F)cccc2C1=O	62614917	IIDQQRQMQZFBCX-QMMMGPOBSA-N	195.193	1.118	0	50	ADAA	
CCCCc1cc(C(=O)OCC)[nH]n1	83186741	ABVBXYCVSKUFHO-UHFFFAOYSA-N	196.250	1.929	0	50	ADAA	
COc1nccc(N2CCCCC2)n1	85477272	HSGYLFMVLVKMSI-UHFFFAOYSA-N	193.250	1.476	0	50	ADAA	in-vitro
CC(=O)c1c(N)cc(F)cc1F	95930562	CJKCNBKIGYNVKB-UHFFFAOYSA-N	171.146	1.750	0	50	ADAA	
Cc1ccc([C@]23CNC[C@@H]2C3)cc1	100050571	OFYVIGTWSQPCLF-RYUDHWBXSA-N	173.259	1.856	0	50	ADAA	investigational
O=C(Cc1cnccn1)C(F)(F)F	196341373	NSMPTFGSBMYHKW-UHFFFAOYSA-N	190.124	1.151	0	50	ADAA	
C[C@@]12[C@H]3[C@@H](C[C@H]4C[C@H]41)[C@H]32	257355537	BCXBGPHFIQEERC-RKOJMGJASA-N	120.195	1.908	0	50	ADAA	
CNC(=O)c1ccc(F)c(SC)c1	306436068	GIUCMDLMXVDXRJ-UHFFFAOYSA-N	199.250	1.907	0	50	ADAA	
Cc1cncc(N2CCC[C@@H](F)C2)n1	336025294	DQGMECCBJUCPQQ-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
COC(=O)c1coc(/C=C/C(=O)O)c1	536952169	MFYJHNSYMFVVOG-NSCUHMNNSA-N	196.158	1.164	0	50	ADAA	
Oc1cnc2cc(F)cnc2c1	584907075	MVRSFSBXQHKCCH-UHFFFAOYSA-N	164.139	1.475	0	50	ADAA	
Cc1cc(C)[n+](F)c(C)c1	39434	JMEOVHKKRMLNBM-UHFFFAOYSA-N	140.181	1.632	0	50	ADAA	in-vitro
O=C(O)c1c(O)cnc2ccccc12	231957	MXNVEJDRXSFZQB-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
CC(=O)OCC(=O)c1ccccc1	394924	BGAXCPSNMHVHJC-UHFFFAOYSA-N	178.187	1.432	0	50	ADAA	
COc1ccc(F)cc1OC	409362	DAGKHJDZYJFWSO-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
NC(=O)CSc1ccccc1	564495	KBRJQEVSKVOLNR-UHFFFAOYSA-N	167.233	1.264	0	50	ADAA	in-vitro
Clc1ncnc2scnc12	1627200	HGYFXAHDBRHZGF-UHFFFAOYSA-N	171.612	1.740	0	50	ADAA	in-vitro
O=S1(=O)C=CCCC=C1	1711488	FAQFAFHVYALEBP-UHFFFAOYSA-N	144.195	1.222	0	50	ADAA	
O=C(O)Cc1cc(F)cc(F)c1F	2575073	HHVKNKDKNBABCU-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	in-vitro
CC(C)c1ccc2c(c1)C(=O)C(=O)N2	3276921	LFNQRSQKXQFHDB-UHFFFAOYSA-N	189.214	1.945	0	50	ADAA	in-vitro
C1CCCNCCC1	3643847	QXNDZONIWRINJR-UHFFFAOYSA-N	113.204	1.540	0	50	ADAA	in-vitro
C=C=CCNCCCCNCC=C=C	3874176	IKSQCMLJDHRWOA-UHFFFAOYSA-N	192.306	1.628	0	50	ADAA	in-vivo
O=C1CC[C@H](C(=O)O)c2ccccc21	4887202	KTWAOLHYZNAOLN-VIFPVBQESA-N	190.198	1.831	0	50	ADAA	in-vitro
NC(=O)CCc1ccccc1Cl	10474710	FYNMXNGAHZKQFP-UHFFFAOYSA-N	183.638	1.758	0	50	ADAA	
C[C@H]1C[C@@H](C)CN(CCCO)C1	15635669	DMDOZRIHHKQUFD-AOOOYVTPSA-N	171.284	1.347	0	50	ADAA	in-vitro
Cc1ccc2c(c1)nc(CO)n2C	16576872	GLLWHKGUVVPVPF-UHFFFAOYSA-N	176.219	1.374	0	50	ADAA	in-vitro
O=C(O)[C@H]1CC12CCCC2	19087896	XYWFMXZFOVJDHK-ZCFIWIBFSA-N	140.182	1.651	0	50	ADAA	in-vitro
CN1CCN(Cc2ccccc2)CC1	19536830	MLJOKPBESJWYGL-UHFFFAOYSA-N	190.290	1.434	0	50	ADAA	in-vivo
CC(=O)CCC1(C)C(=O)CCC1=O	34622163	OZBYSCPBJGAYMQ-UHFFFAOYSA-N	182.219	1.294	0	50	ADAA	
CC[C@H]1CCCNCC1	35359195	TVTNCZUWGNRIOC-QMMMGPOBSA-N	127.231	1.786	0	50	ADAA	in-vitro
NCc1cc(-c2ccccc2F)no1	35655514	LTQAXBKYVMMKCG-UHFFFAOYSA-N	192.193	1.939	0	50	ADAA	in-vitro
CNCCc1cccc(F)c1	36154429	RDKFMYLRDJVSJU-UHFFFAOYSA-N	153.200	1.588	0	50	ADAA	in-vitro
COc1ccc([C@@H](C)O)c(F)c1	37180218	SPUCRPMJCHQPRC-ZCFIWIBFSA-N	170.183	1.888	0	50	ADAA	in-vitro
Nc1ncc(Cl)c(Cl)c1N	38540440	GOVJRSTWOQZULF-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	in-vitro
NCCc1noc(C2CCCC2)n1	41062011	VBEBAQBCSWGMAR-UHFFFAOYSA-N	181.239	1.228	0	50	ADAA	in-vitro
Cc1cc(C)c([S@@](N)=O)c(C)c1	44139410	TYGCVPMEMBXPSM-GFCCVEGCSA-N	183.276	1.593	0	50	ADAA	
Cc1nc(C(=O)O)ccc1F	51951694	ZJEGUWBJHQZLDE-UHFFFAOYSA-N	155.128	1.227	0	50	ADAA	in-vitro
COc1ccoc1C=O	74343294	NEFRUHCNVKRDIP-UHFFFAOYSA-N	126.111	1.101	0	50	ADAA	in-vitro
CN(CCN)Cc1ccccc1	95079706	LIUGRXFEJOSPIA-UHFFFAOYSA-N	164.252	1.077	0	50	ADAA	in-vitro
Nc1cccc2cncc(F)c12	97758412	WSUBMVBAMAKLFM-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	
CC(C)C(=O)CC(=O)OC(C)(C)C	113266550	BTHNEHUFXUBOQG-UHFFFAOYSA-N	186.251	1.943	0	50	ADAA	
CNC(=O)[C@H](C)c1ccc(F)cc1	147740617	GXDXGQQVPCUCNQ-SSDOTTSWSA-N	181.210	1.675	0	50	ADAA	
CC(C)=C1[C@H]2[C@@H]([C@H]2C(=O)O)[C@H]2C[C@@H]12	169295275	IDPHIODYRLZABH-OKJJWFQTSA-N	178.231	1.919	0	50	ADAA	
CO[C@@H]1CCC[C@]12CCCNC2	687372863	VUHPAQGSWVKZQE-NXEZZACHSA-N	169.268	1.555	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]2C1(F)F	721162900	VDEMSZXZCKQRCF-BNWJMWRWSA-N	188.173	1.608	0	50	ADAA	
COc1cc(C=O)cc(Cl)c1O	78232	ONIVKFDMLVBDRK-UHFFFAOYSA-N	186.594	1.867	0	50	ADAA	in-vitro
COc1cc(O)cc(OC)c1OC	405113	VTCDZPUMZAZMSB-UHFFFAOYSA-N	184.191	1.418	0	50	ADAA	biogenic,in-vitro
CC[C@H](C)C(C)=O	1693921	UIHCLUNTQKBZGK-YFKPBYRVSA-N	100.161	1.622	0	50	ADAA	
CCCCCO[N+](=O)[O-]	1850910	HSNWZBCBUUSSQD-UHFFFAOYSA-N	133.147	1.385	0	50	ADAA	in-vitro
CC(=O)OCc1ccc(C(=O)O)cc1	2572859	DLMONAQGOXNQGP-UHFFFAOYSA-N	194.186	1.448	0	50	ADAA	in-vitro
O=Cc1cc(F)c(F)c(F)c1	2575049	NLAVHUUABUFSIG-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	in-vitro
CCCC[C@@](N)(CC)C(=O)OCC	2582491	PUFPKUWTAGCFPT-JTQLQIEISA-N	187.283	1.847	0	50	ADAA	in-vitro
Nc1ccccc1OC[C@H]1CCCO1	4343581	KTCZQGIGKHJVGO-SECBINFHSA-N	193.246	1.827	0	50	ADAA	in-vitro
C[C@@H](CO)C(C)(C)C	5368226	IWWVOLGZHKFWKK-LURJTMIESA-N	116.204	1.661	0	50	ADAA	in-vitro
CC[C@H](C)NC	5924893	PYFSCIWXNSXGNS-YFKPBYRVSA-N	87.166	1.004	0	50	ADAA	in-vitro
O=Cc1cc(F)c(O)c(F)c1	12359152	SKOYTQILPMNZQO-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
c1ccc(CSc2nnn[nH]2)cc1	12402909	GXGKKIPUFAHZIZ-UHFFFAOYSA-N	192.247	1.492	0	50	ADAA	in-vitro
Cc1ccc(O[C@@H]2CCCNC2)cn1	14631799	LDGHEPHQLICVME-SNVBAGLBSA-N	192.262	1.521	0	50	ADAA	in-vitro
Cc1nc2ccc(Cl)cc2c(=O)[nH]1	18098141	VVMQUCPOLAQEBB-UHFFFAOYSA-N	194.621	1.885	0	50	ADAA	
O=C1[C@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	18986494	SWXFJKCEUFAWEZ-STRDHONQSA-N	148.205	1.477	0	50	ADAA	
C/C(=C\C[C@@H](C)O)CN1CCOCC1	19877892	KTWDFYADAJXZMB-JNZVDCKRSA-N	199.294	1.036	0	50	ADAA	
COc1ccc(C(N)=O)cc1Cl	20136278	LDYSKQBCMXRUGA-UHFFFAOYSA-N	185.610	1.448	0	50	ADAA	
O=Cc1ccc(F)c(O)c1F	32192857	NDEDPHKYSOYQOY-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
CC(C)(Oc1ccccc1)C(N)=O	33432753	JKUNYOVTULTVIA-UHFFFAOYSA-N	179.219	1.329	0	50	ADAA	
O=Cc1cnc(Cl)c(C=O)c1	34349626	QSLGTPPMJGXGBU-UHFFFAOYSA-N	169.567	1.360	0	50	ADAA	
N[C@@H](c1ccc(O)cc1)C(F)(F)F	34484665	XIBJQYMKBQZQPP-ZETCQYMHSA-N	191.152	1.954	0	50	ADAA	in-vitro
Nc1[nH]ncc1C(=O)c1cccs1	35784436	DKSHGSCMEXOBRE-UHFFFAOYSA-N	193.231	1.284	0	50	ADAA	
C[C@H]1[C@H](C)CCC[C@H]1O	36092467	KMVFQKNNDPKWOX-GJMOJQLCSA-N	128.215	1.803	0	50	ADAA	in-vitro
COc1cccc2c1OCCC2=O	36926600	WZJYZLCMFSEJEZ-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	in-vitro
Cc1ncncc1Br	39121220	ALRPHTZYJPXPGN-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
CN1CC(=O)Nc2ccccc21	39343546	HRTXKMRWMTUZDZ-UHFFFAOYSA-N	162.192	1.075	0	50	ADAA	
F[C@H]1CCCCNC1	47845080	KXEWKVSEVOAHDZ-LURJTMIESA-N	117.167	1.098	0	50	ADAA	in-vitro
N[C@H](Cc1ccncc1)c1cccnc1	53135068	LWDZDHDLCOOBIZ-GFCCVEGCSA-N	199.257	1.719	0	50	ADAA	
Nc1cccc2c1CCC(=O)N2	62151841	RQHMSLUJYYOUKP-UHFFFAOYSA-N	162.192	1.154	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCc2[nH]ncc2C1	75945080	OYSSLPZFSXHQEY-SSDOTTSWSA-N	194.234	1.078	0	50	ADAA	in-vitro
CC(=O)c1ccc2nccn2c1	82850180	OVXVHBLEQBCOCU-UHFFFAOYSA-N	160.176	1.537	0	50	ADAA	
FC1(F)CCCCNC1	91305855	FVWMDLFXICQWEG-UHFFFAOYSA-N	135.157	1.395	0	50	ADAA	in-vitro
C[C@H]1NCCC[C@]1(O)c1ccccc1	96026921	XSVDDNHOLNHOML-ZYHUDNBSSA-N	191.274	1.646	0	50	ADAA	
CC(C)C[C@@H](N)C1(O)CCCC1	115347695	WDSCPYZJILJCKO-SECBINFHSA-N	171.284	1.665	0	50	ADAA	
CC(=O)[C@@](C)(O)Cc1ccccc1	142914045	DNRMAAJDFACPOV-NSHDSACASA-N	178.231	1.569	0	50	ADAA	
O=c1cc(Cl)nc2ccc(F)cn12	148232088	KIWCBASVSPMPMF-UHFFFAOYSA-N	198.584	1.487	0	50	ADAA	
CCOC(=O)CC/C=C(/C)CO	220695206	CPRRDKVKCQXGJN-YVMONPNESA-N	172.224	1.268	0	50	ADAA	
Cc1cnc(N2CC[C@H](F)C2)nc1	335400931	UDJUNFKAMLEJMD-QMMMGPOBSA-N	181.214	1.333	0	50	ADAA	
CNC(=O)c1cnc2n1[C@H](C)CCC2	650987943	NJDRNOQFAGOXON-SSDOTTSWSA-N	193.250	1.140	0	50	ADAA	
N[C@@H]1C[C@@H]2CCCC[C@@H]2C1	1535645351	ZLYYAOCQVXELAW-BRPSZJMVSA-N	139.242	1.914	0	50	ADAA	
COc1ccc(C(C)=O)cc1OC	154459	IQZLUWLMQNGTIW-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	in-vitro
O=Cc1cc2c(cc1Cl)OCO2	154575	VRNADRCOROWLJC-UHFFFAOYSA-N	184.578	1.881	0	50	ADAA	in-vitro
COc1cc(F)c(OC)cc1F	395495	QNQUBUBFPGHXAL-UHFFFAOYSA-N	174.146	1.982	0	50	ADAA	in-vitro
CC[C@H](O)c1ccco1	403955	MWXWHUXLVXOXBZ-LURJTMIESA-N	126.155	1.723	0	50	ADAA	
COC(=O)c1occc1C	1081491	AQQYRDKMXXSIMP-UHFFFAOYSA-N	140.138	1.375	0	50	ADAA	in-vitro
CN(C)c1ccc(Cl)cc1N	3882887	ZMXJMNASZAAMSC-UHFFFAOYSA-N	170.643	1.988	0	50	ADAA	in-vitro
CC[C@H](N)Cc1ccccc1	4072146	IOLQWLOHKZENDW-JTQLQIEISA-N	149.237	1.966	0	50	ADAA	in-vivo
Cc1cc(Br)no1	4198777	ICLAWFDDNFPOFQ-UHFFFAOYSA-N	161.986	1.746	0	50	ADAA	in-vitro
NC[C@@H]1CCCN(C2CCCCC2)C1	12953693	FNSJEOPMBGXGSZ-NSHDSACASA-N	196.338	1.990	0	50	ADAA	
O=c1[nH]cnc2ccc(Cl)cc12	14982402	GOBVWEUSCRFCPB-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CCCCC(=O)N(C)OC	15780039	CDTCEEGTCPVQNX-UHFFFAOYSA-N	145.202	1.196	0	50	ADAA	in-vitro
Cc1cc(-c2nnc(N)o2)cs1	19093790	QMGRQOMIDRJTIO-UHFFFAOYSA-N	181.220	1.689	0	50	ADAA	
CNCCOc1cc(C)ccc1C	19094161	PATJXNMKSSCRKQ-UHFFFAOYSA-N	179.263	1.902	0	50	ADAA	in-vitro
COC(=O)CC1CCC1	26895582	SGXHANSUXZAOSN-UHFFFAOYSA-N	128.171	1.350	0	50	ADAA	
C[C@H](CN)c1ccc(O)cc1	32139718	ZGYDQXZKRDEGFR-SSDOTTSWSA-N	151.209	1.454	0	50	ADAA	
Cc1cccc(C(=O)O)c1CC(=O)O	32189562	ZCPDETLIGYLUHS-UHFFFAOYSA-N	194.186	1.320	0	50	ADAA	
Cc1cc(C=O)cnc1Cl	36532786	UGZVEYLUBVYKAD-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
CCOC(=O)C(C)=C1CC1	38250938	DQSJNCIOZWFDOI-UHFFFAOYSA-N	140.182	1.660	0	50	ADAA	in-vitro
O=C1CCCc2cc[nH]c21	38265247	HBNLHFPGBPXSNE-UHFFFAOYSA-N	135.166	1.534	0	50	ADAA	in-vitro
Fc1cccc(N[C@H]2CCCNC2)c1	43324212	JQKIQZWCNBXONS-NSHDSACASA-N	194.253	1.990	0	50	ADAA	
COCc1cnc(Cl)s1	72194607	JZMMPHSAUBHRMK-UHFFFAOYSA-N	163.629	1.943	0	50	ADAA	
Nc1nc2ccnc(Cl)c2s1	95704832	LYEBMENNSPEVTF-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	
C=C(c1ccccc1)N1CCOCC1	101410085	DRLPQHUSIRTYBM-UHFFFAOYSA-N	189.258	1.990	0	50	ADAA	
C=C[Si](C)(C)N(C)C	169746919	FHYTZITXNBWWNN-UHFFFAOYSA-N	129.279	1.478	0	50	ADAA	
COC(=O)[C@H]1CC[C@H](O)CC1(C)C	238330019	VJVIIWLPMNHABH-JGVFFNPUSA-N	186.251	1.347	0	50	ADAA	
C[C@]1(CC(=O)O)C[C@@]1(F)Cl	306960958	ZWZOPAGGQWAECW-WDSKDSINSA-N	166.579	1.776	0	50	ADAA	
Cc1noc(C)c1-c1cnc[nH]1	649440462	MVFYKLDOTOCYHL-UHFFFAOYSA-N	163.180	1.682	0	50	ADAA	
CC[C@@](N)(CC(=O)OC)C(C)C	686853257	LRMULHQFLNBXGQ-SECBINFHSA-N	173.256	1.313	0	50	ADAA	
CC1(C(=O)O)CC(F)C1	1535644207	BZASRZBTQLPGRP-UHFFFAOYSA-N	132.134	1.209	0	50	ADAA	
C[C@H]1[C@H](CCC(=O)O)C[C@@H](C)N1C	1772770023	NIHVXHZPCRQPES-HRDYMLBCSA-N	185.267	1.580	0	50	ADAA	
CNCC[C@H](NC(C)=O)C(C)(C)C	1857783566	YLJLIXUSFCTFGN-VIFPVBQESA-N	186.299	1.147	0	50	ADAA	
O=C(O)/C=C(\F)c1cccnc1	1875334841	HMONJMXCNUCABM-DAXSKMNVSA-N	167.139	1.477	0	50	ADAA	
C=CC(=O)Nc1nccc(SC)n1	1875375290	XMQBORRVUARKAD-UHFFFAOYSA-N	195.247	1.323	0	50	ADAA	
OC1(c2ccccc2)CCOCC1	111379	SFZFKBASNCZZMV-UHFFFAOYSA-N	178.231	1.685	0	50	ADAA	in-vitro
Cc1cccc(NN)c1C	153204	PIBBBGRPSHLONB-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CC(=O)c1ccc(N)cc1	157539	GPRYKVSEZCQIHD-UHFFFAOYSA-N	135.166	1.471	0	50	ADAA	in-vitro
CC1(C)C(C(=O)O)C1(C)C	409318	SFHVXKNMCGSLAR-UHFFFAOYSA-N	142.198	1.753	0	50	ADAA	in-vitro
COC1=NC2C=C[C@@H]3C1[C@@H]3C=C2	1721899	GSTQZXLGKKJDDU-VGKQMMLZSA-N	161.204	1.402	0	50	ADAA	
C[C@H](NCCO)c1ccccc1	2039618	GXIWMXAAPLZOBY-VIFPVBQESA-N	165.236	1.330	0	50	ADAA	in-vitro
Cc1ccnc(F)c1N	2526738	ZKQQKPXTKXTEQR-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
COCCNCc1ccccc1OC	2555542	HMVXYUDGGRXXAN-UHFFFAOYSA-N	195.262	1.431	0	50	ADAA	in-vitro
NC(=O)/C=C/c1ccccc1F	2783413	CHBKESIDCKQXLG-AATRIKPKSA-N	165.167	1.324	0	50	ADAA	
CC1=NCCn2c(C)ccc21	4128397	GITTWWOXNOHVBD-UHFFFAOYSA-N	148.209	1.619	0	50	ADAA	
C[C@@H]1Oc2ccc(N)cc2N(C)C1=O	4997808	VMAFNQGGBBRALN-LURJTMIESA-N	192.218	1.013	0	50	ADAA	in-vitro
CC/C=C\CCCO	5224866	CUKAXHVLXKIPKF-ARJAWSKDSA-N	114.188	1.725	0	50	ADAA	endogenous,in-man
Cc1ccc(C=O)cn1	8698167	IMWMEIWYPWVABQ-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	in-vitro
O=Cc1cccc(-n2cncn2)c1	12370241	YGKBHMJLDGOYPI-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
O=C1C[C@@H](Cc2ccccc2)CN1	19091895	OKESWHAZOJRHIT-SNVBAGLBSA-N	175.231	1.365	0	50	ADAA	in-vitro
CNC(=O)c1ccc(Cl)cc1N	20156105	DEQZFZJWURAYOR-UHFFFAOYSA-N	184.626	1.282	0	50	ADAA	in-vitro
Nc1ccc2c(c1)[C@H](O)CCC2	34751431	NUDRGEJVHRQBJZ-SNVBAGLBSA-N	163.220	1.639	0	50	ADAA	in-vitro
Cc1cc(C)nc(NC2CC2)n1	35122065	QZYZWXUJFBUNAC-UHFFFAOYSA-N	163.224	1.668	0	50	ADAA	
O=C(O)c1cccn1C1CC1	35431435	VDFAGHFIPYSSIU-UHFFFAOYSA-N	151.165	1.521	0	50	ADAA	in-vitro
Cc1cccnc1CC(=O)O	35569934	ISNRBXCLHQZOMF-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	
Cc1cncc(CCC(=O)O)c1	82851255	XGXXQNPWMCFKOV-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
Cc1cc2c(cn1)[C@H](N)CC2	91691981	PBXABNXTKKDGNE-SECBINFHSA-N	148.209	1.336	0	50	ADAA	in-vitro
O=C(O)CCOc1ccccc1O	145495854	IOAGPYVUYQPCMC-UHFFFAOYSA-N	182.175	1.246	0	50	ADAA	
Nc1cc(O)cc(OC(F)(F)F)c1	218781998	GYLUTNNRRLWQMQ-UHFFFAOYSA-N	193.124	1.873	0	50	ADAA	
Nc1cc(OC2CC2)ccn1	223948847	XQGWFDYAUYHZRP-UHFFFAOYSA-N	150.181	1.205	0	50	ADAA	
N[C@H]1CC[C@H](NCC2CCC2)CC1	255186933	ACWPSJYUKQVYMM-XYPYZODXSA-N	182.311	1.646	0	50	ADAA	
CC1(C)[C@H](O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	257358734	WBSZSZBRISWNDQ-XBJGVBRDSA-N	194.274	1.186	0	50	ADAA	
C[C@@H]1C[C@@H]2C[C@H]2C[C@@H]1C(=O)O	685944066	DNAZUAVTUMONLH-NGJRWZKOSA-N	154.209	1.753	0	50	ADAA	
C=CC(=O)Nc1ccc2c(n1)CCC2	863970674	SKTCBKITIDPCAF-UHFFFAOYSA-N	188.230	1.695	0	50	ADAA	
Cc1cc(CO)n([C@H]2CCCCO2)n1	953122394	VFODNLQABSCMSY-SNVBAGLBSA-N	196.250	1.383	0	50	ADAA	
O=C(O)C=Cc1ccccc1F	1857524287	IOUDZAFBPDDAMK-UHFFFAOYSA-N	166.151	1.924	0	50	ADAA	
CC(C)(C)O[C@@H]1C[C@H]2NCC[C@H]21	1857779953	HYGLMVHXVZIQPC-IWSPIJDZSA-N	169.268	1.552	0	50	ADAA	
Cc1nccn1C(=O)n1ccnc1C	120572	XMFCLBUQBWFZBP-UHFFFAOYSA-N	190.206	1.213	0	50	ADAA	
Cc1ccc(NN)cc1C	153203	ACHREEHAAAECOR-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)n1ccnc1	155862	MTBKGWHHOBJMHJ-UHFFFAOYSA-N	168.196	1.666	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc([C@@H](C)O)cc1	281910	BHCGGVIVFXWATI-HTQZYQBOSA-N	166.220	1.793	0	50	ADAA	
CS(=O)(=O)Nc1ccccc1	332637	LBTPIFQNEKOAIM-UHFFFAOYSA-N	171.221	1.058	0	50	ADAA	in-vitro
CNc1nc2ccccc2o1	336413	RNDXNZLSLYKBAX-UHFFFAOYSA-N	148.165	1.870	0	50	ADAA	
O=C(O)Cc1cccc(F)c1	388688	YEAUYVGUXSZCFI-UHFFFAOYSA-N	154.140	1.453	0	50	ADAA	in-vitro
Nc1[nH]ncc1-c1ccccn1	1390246	CGIZENYGUOWMQN-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	in-vitro
COC(=O)c1cccc(F)c1	2243207	YXZNVLYXBIIIOB-UHFFFAOYSA-N	154.140	1.612	0	50	ADAA	in-vitro
S=C1COc2ccccc2N1	2562235	MFPHAWZIKUKQOU-UHFFFAOYSA-N	165.217	1.818	0	50	ADAA	in-vitro
COCc1cc(C(=O)O)ccc1OC	2584893	DTOPJIXIDQXANP-UHFFFAOYSA-N	196.202	1.540	0	50	ADAA	in-vitro
CO[C@@H]1CCC[C@@H](C(=O)O)C1	4529593	KAWNRNMMEKTYGM-RNFRBKRXSA-N	158.197	1.276	0	50	ADAA	in-vitro
CNCCc1cccc(OC)c1	5996385	MCGDBHZRFQKLBT-UHFFFAOYSA-N	165.236	1.457	0	50	ADAA	in-vitro
c1cc(-c2ccn[nH]2)ccn1	9238267	FEBRHATXLQPYLJ-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
COc1ccccc1OC[C@@H](C)N	11849673	SQKVVYGOXLSEKL-MRVPVSSYSA-N	181.235	1.421	0	50	ADAA	in-vitro
CN[C@@H](C(=O)O)c1ccccc1	13356517	HGIPIEYZJPULIQ-MRVPVSSYSA-N	165.192	1.032	0	50	ADAA	biogenic,in-vitro
C[C@@H]1Cc2cc(N)ccc2O1	15635653	LSYQSRCIPQPFMO-ZCFIWIBFSA-N	149.193	1.592	0	50	ADAA	in-vitro
N[C@H]1CCCN(Cc2cccs2)C1	20479832	UCTGZMSIPDXPBS-VIFPVBQESA-N	196.319	1.671	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)c(C)c1	21303598	QBMHMOKIFSCFCX-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	in-vitro
COC(=O)C[C@@H](N)Cc1ccccc1	34238311	JFNXWNUTVYGPMF-JTQLQIEISA-N	193.246	1.120	0	50	ADAA	
Oc1ccc2c(c1)CCCO2	34474804	GZCJJOLJSBCUNR-UHFFFAOYSA-N	150.177	1.717	0	50	ADAA	in-vitro
COc1cncc(C(OC)OC)c1	35270303	OJTOOZMDVZQFLJ-UHFFFAOYSA-N	183.207	1.382	0	50	ADAA	in-vitro
C[C@H]1CCCN(C[C@@H]2CCCCN2)C1	38971028	YFVFCHMUBAYVAT-RYUDHWBXSA-N	196.338	1.860	0	50	ADAA	in-vitro
COc1nccc2ccoc12	39038182	DVILKHNLGIDKHW-UHFFFAOYSA-N	149.149	1.836	0	50	ADAA	
O[C@H]1OCO[C@@H]1C1CCCCC1	43199026	RBWYOSLENLVLIK-BDAKNGLRSA-N	172.224	1.258	0	50	ADAA	
FC(F)CC(F)F	64370142	JDLOJZBMTBIATO-UHFFFAOYSA-N	116.057	1.907	0	50	ADAA	
Nc1c(Cl)cccc1CO	71257196	XIHOYQMBAUMKCY-UHFFFAOYSA-N	157.600	1.415	0	50	ADAA	in-vitro
Nc1cc(F)cc2cc[nH]c12	96321004	FGNBQVXDZXGKBI-UHFFFAOYSA-N	150.156	1.889	0	50	ADAA	
CC1C(=O)[C@H](C)C[C@@H](C)C1=O	100810818	FYGKCPHQIIGXCP-PHDIDXHHSA-N	154.209	1.437	0	50	ADAA	
C[Si](C)(C)CCCN	195767100	PFRLCKFENIXNMM-UHFFFAOYSA-N	131.295	1.673	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCC[C@H](OC(F)F)C1	219828872	SEIPGZGIMNJHJU-WDSKDSINSA-N	194.177	1.869	0	50	ADAA	
CCc1nc(O)ccc1C(=O)O	238279879	XSDPZIHWVHYAGI-UHFFFAOYSA-N	167.164	1.048	0	50	ADAA	
O=C1C[C@@H]2[C@@H]3CC(=O)[C@@H]4[C@H]3C[C@H]2[C@H]14	239415457	UMTGRACNABMAJY-DIFDVCDBSA-N	176.215	1.047	0	50	ADAA	
COC(=O)c1cc2c([nH]1)CC[C@H](C)C2	261179549	DPBWESRCHYYNRM-ZETCQYMHSA-N	193.246	1.926	0	50	ADAA	
Cc1cc(N2CCC[C@@H](F)C2)ncn1	336571392	VTGBCABWDINGTR-SECBINFHSA-N	195.241	1.723	0	50	ADAA	
CC1(COc2cc[n+]([O-])cc2)CCC1	1615588825	UARYDODRGNSUEE-UHFFFAOYSA-N	193.246	1.889	0	50	ADAA	
COC(=O)Cc1ccccc1O	397535	BVBSGGBDFJUSIH-UHFFFAOYSA-N	166.176	1.108	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H]1CCCCC1=O	404393	ZZWSNYNCRUZSPR-QMMMGPOBSA-N	184.235	1.699	0	50	ADAA	in-vitro
CCCC(=O)OC(C)C	409354	FFOPEPMHKILNIT-UHFFFAOYSA-N	130.187	1.738	0	50	ADAA	endogenous,in-man
Cc1ccccc1O	901022	QWVGKYWNOKOFNN-UHFFFAOYSA-N	108.140	1.701	0	50	ADAA	in-man,metabolite
O=C1CCc2ncccc21	1433107	LMEREVKJVWUGJI-UHFFFAOYSA-N	133.150	1.211	0	50	ADAA	in-vitro
NC(=O)C1(Cl)CCCCC1	1594368	BUAANKTWFUEEKM-UHFFFAOYSA-N	161.632	1.413	0	50	ADAA	
c1cc([C@@H]2CCCN2)ccn1	2386725	GDGNPIOGJLCICG-VIFPVBQESA-N	148.209	1.506	0	50	ADAA	in-vitro
Cc1nccn1-c1ccccc1CO	2563832	ISTAEQZMUZJXTF-UHFFFAOYSA-N	188.230	1.673	0	50	ADAA	
CN1CCC([C@@H]2CCCCCN2)CC1	3735125	WNDNOKLFJCTZTD-LBPRGKRZSA-N	196.338	1.860	0	50	ADAA	
Cc1nnc(Br)s1	4290646	NSMKWTGDPQHTDH-UHFFFAOYSA-N	179.042	1.609	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccco1	4488340	BNBCJNJOLJAPMQ-LURJTMIESA-N	125.171	1.560	0	50	ADAA	in-vitro
COc1ccc2nc[nH]c2c1	5424660	ILMHAGCURJPNRZ-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vivo
COC(=O)N(C(C)C)C(C)C	5909402	UKOHAFOCJRPXTB-UHFFFAOYSA-N	159.229	1.872	0	50	ADAA	
CCCn1c(S)nnc1C1CC1	6493373	PXLRBUHBRYMVSH-UHFFFAOYSA-N	183.280	1.854	0	50	ADAA	in-vitro
O=C(NC1CC1)C1CCCCC1	6613424	RZCCJDSSCUIHCO-UHFFFAOYSA-N	167.252	1.845	0	50	ADAA	
C[C@H](C(=O)O)N(C)C1CCCCC1	11864719	WTDHSXGBDZBWAW-MRVPVSSYSA-N	185.267	1.724	0	50	ADAA	
CNCc1csc(C(C)C)n1	12383139	HWSFABGWAXURNG-UHFFFAOYSA-N	170.281	1.986	0	50	ADAA	in-vitro
c1ccc(CN2CCOCC2)cc1	19642328	GVWBJJLCTWNTRU-UHFFFAOYSA-N	177.247	1.519	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCCN(CC)C1	34184530	OEYYMGKUKZHLBG-SECBINFHSA-N	185.267	1.281	0	50	ADAA	
CC1=C[C@@](C)(C(N)=O)CC1	39063786	JDUDTFDYQYMFCR-QMMMGPOBSA-N	139.198	1.218	0	50	ADAA	
Cc1nccc(N)c1F	39116676	AMEVGKIMLLNYRW-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	
CNC(=O)[C@@H](C)c1ccccc1	39190291	HUZZYIJZZCBOOF-QMMMGPOBSA-N	163.220	1.536	0	50	ADAA	
CC(C)n1cc(O)cn1	39372747	GTVJTOUCOLLRGC-UHFFFAOYSA-N	126.159	1.170	0	50	ADAA	in-vitro
O=C1CC[C@H]2C[C@H]2CC1	39617975	QGSQWPLEUJICAH-KNVOCYPGSA-N	124.183	1.766	0	50	ADAA	
CCOC(=O)[C@H](C)CN(CC)CC	40571955	ULZWWRPKCFLCNU-SECBINFHSA-N	187.283	1.527	0	50	ADAA	
CCOC(=O)C1(C(C)C)CCNCC1	42684242	CXPSIBDQWUBROI-UHFFFAOYSA-N	199.294	1.575	0	50	ADAA	
NCc1ncc(Cl)cc1Cl	44250302	LIGTYWXFNMUFFP-UHFFFAOYSA-N	177.034	1.847	0	50	ADAA	
Cc1ccc(C2(C(=O)O)COC2)cc1	76635341	LOKPUMRSTJYGHU-UHFFFAOYSA-N	192.214	1.348	0	50	ADAA	
Nc1cc(C(F)F)ccn1	98181746	CXNARPJWYBRIKJ-UHFFFAOYSA-N	144.124	1.601	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C]1[CH][CH][CH][CH]1	100541384	QLEILFUWYISXHH-UHFFFAOYSA-N	180.227	1.874	0	50	ADAA	
C[C@@H](O)Cn1nccc1C(F)(F)F	216702244	QKJPJHYJGQYIBG-RXMQYKEDSA-N	194.156	1.283	0	50	ADAA	
O[C@@H]1C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@H]32	230115942	YCNFZNZETPWUPW-SOYHJAILSA-N	148.205	1.355	0	50	ADAA	
Nc1c(C=O)ccnc1C(F)(F)F	238654239	WSXNUUSUWXIJNN-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
O=Cc1ccc(C=O)c2nsnc12	238678278	JCBXHVFFGPEWAT-UHFFFAOYSA-N	192.199	1.316	0	50	ADAA	
CC(F)(F)C(C)(C)CN	258939153	CDYAGLOHXAWXOK-UHFFFAOYSA-N	137.173	1.627	0	50	ADAA	in-vitro
C=CC(=O)NCCc1nc(C)oc1C	585086934	VJDPKIHSEQADCQ-UHFFFAOYSA-N	194.234	1.136	0	50	ADAA	
COC(=O)Nc1cscn1	1193880171	GTGBGVXZXDBYBP-UHFFFAOYSA-N	158.182	1.321	0	50	ADAA	
Oc1cccc(-c2ncc(F)cn2)c1	1250475676	MZNAITLKEHCKGG-UHFFFAOYSA-N	190.177	1.988	0	50	ADAA	
NCC[C@H]1CC2(CCC2)CO1	1772799678	CLXFENXVVXIOHQ-QMMMGPOBSA-N	155.241	1.294	0	50	ADAA	
CC[C@H](C)NC(=O)c1ccccc1N	152664	UOKULICTTSTSHO-QMMMGPOBSA-N	192.262	1.797	0	50	ADAA	in-vitro
COC1CCC(C(=O)O)CC1	155917	WKILSRYNRQGRMA-UHFFFAOYSA-N	158.197	1.276	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccccc1N	170974	FWQYJOPJMIEKHZ-UHFFFAOYSA-N	178.235	1.407	0	50	ADAA	
C[C@@H]1S[C@H](c2ccccc2)NC1=O	289638	LHWYMGUUEPNKPD-OIBJUYFYSA-N	193.271	1.937	0	50	ADAA	
CC[C@H](CO)NC(=O)C1CCCCC1	409046	ITMZDQRHUVNMHH-SNVBAGLBSA-N	199.294	1.454	0	50	ADAA	
COc1ccc(CC(=N)N)cc1F	1443033	SHROYAJKJCXIFM-UHFFFAOYSA-N	182.198	1.313	0	50	ADAA	in-vitro
O=C1CSc2cc(F)ccc2N1	1560881	ZRSCIBYAOVOFIG-UHFFFAOYSA-N	183.207	1.870	0	50	ADAA	in-vitro
C[C@H](N)COc1ccccc1	1673610	IKYFHRVPKIFGMH-QMMMGPOBSA-N	151.209	1.413	0	50	ADAA	in-vitro
O=C1N[C@H]2CCC=CCC[C@@H]12	1721893	LGFGPHLZVAEHME-SFYZADRCSA-N	151.209	1.231	0	50	ADAA	
O=C(O)C[C@H]1CCCCO1	4343717	WRJWKHJGSNPGND-ZCFIWIBFSA-N	144.170	1.030	0	50	ADAA	in-vitro
COC(=O)C[C@@H](N)c1cccc(F)c1	4548958	NZGXGJORNZGEJV-SECBINFHSA-N	197.209	1.389	0	50	ADAA	
Cc1cc(C(F)(F)F)n[nH]1	4693290	DLCHCAYDSKIFIN-UHFFFAOYSA-N	150.103	1.737	0	50	ADAA	in-vitro
O=CN1CCCCCC1	4786433	AIPVTTKYSPOWFO-UHFFFAOYSA-N	127.187	1.019	0	50	ADAA	
C[C@@H](C(=O)O)N(C)C1CCCCC1	11864720	WTDHSXGBDZBWAW-QMMMGPOBSA-N	185.267	1.724	0	50	ADAA	
O=Cc1c(F)c(F)c(O)c(F)c1F	30677900	TVPXYVRDACHTAD-UHFFFAOYSA-N	194.083	1.761	0	50	ADAA	in-vitro
NCc1nc(-c2ccccc2)c[nH]1	32628209	HRELUUJYACRYGH-UHFFFAOYSA-N	173.219	1.535	0	50	ADAA	in-vitro
CCNC(=O)OC(C)(C)C	38356644	ISTGQSQWSKCNFJ-UHFFFAOYSA-N	145.202	1.531	0	50	ADAA	
Fc1cnc2c(c1)CCCO2	66054197	MCXSFGHZAJNSIA-UHFFFAOYSA-N	153.156	1.546	0	50	ADAA	in-vitro
O=C1CCCC=C[C@H]2C[C@@H]12	71785390	MWTBWEQXRSGLHY-JGVFFNPUSA-N	136.194	1.932	0	50	ADAA	
N[C@@H]1CCC[C@H](OC2CCC2)C1	86603368	XQZUYSFOZSBNNY-SCZZXKLOSA-N	169.268	1.825	0	50	ADAA	
CCOc1cc(N)cc(C)n1	91364305	YYQOFHLLEXCFBR-UHFFFAOYSA-N	152.197	1.371	0	50	ADAA	in-vitro
NCc1cnc(Cl)cc1Cl	95616404	JFGSACPJTUATFY-UHFFFAOYSA-N	177.034	1.847	0	50	ADAA	in-vitro
COc1cc(O)cnc1Cl	95630951	BDRZASDJWOUJSZ-UHFFFAOYSA-N	159.572	1.449	0	50	ADAA	in-vitro
COC(=O)c1nc(Cl)cnc1C	98086065	SFIUVTLMZTWARM-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	
C[C@@]12CCCC(=O)[C@H]1C2	100062127	UEILJFFGJJRFFG-SVRRBLITSA-N	124.183	1.766	0	50	ADAA	
CC1(C)C[C@H]2C=C[C@H]1C[C@H]2O	101083314	RKZAYEFYJPKCFM-HRDYMLBCSA-N	152.237	1.970	0	50	ADAA	
CC(C)C[C@@H](N)C1(O)CCC1	115347180	DJDMWMUWUJTNPF-MRVPVSSYSA-N	157.257	1.275	0	50	ADAA	
O=Cc1ccc(N2CCC2)cc1	135746940	HXDXHWQUDGABHT-UHFFFAOYSA-N	161.204	1.709	0	50	ADAA	
Cc1ccsc1[S@@](=O)O	162851202	PQAGNPLOWQZKMZ-UHFFFAOYSA-N	162.235	1.637	0	50	ADAA	
CCB(CC)OC(=O)[C@@H]1CCCN1	169873164	LNAFOZVHVLBQGW-QMMMGPOBSA-N	183.060	1.313	0	50	ADAA	
CSc1nnc2c(n1)CCCC2	212960761	PJTLJESXDKUCSL-UHFFFAOYSA-N	181.264	1.472	0	50	ADAA	
C[C@H]1CC2(CCNCC2)CO1	215644527	CZWSYPBFOXGGAI-QMMMGPOBSA-N	155.241	1.165	0	50	ADAA	in-vitro
Cc1ccccc1-n1nccc1C=O	216637651	LCCRZIUVUDSELH-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
COC(=O)c1cnc(F)c(Cl)n1	238331205	BAZSVXVRLVPSAP-UHFFFAOYSA-N	190.561	1.056	0	50	ADAA	
COc1cc(N)c(C=O)c(OC)c1	238372263	COAXIOJDOLFZBM-UHFFFAOYSA-N	181.191	1.099	0	50	ADAA	
CC1(C)C[C@@H](O)c2cccc(N)c2O1	669371737	WCXSNAHFUCWFMV-SECBINFHSA-N	193.246	1.863	0	50	ADAA	
NC(=O)c1cc(Cl)cnc1Cl	166668	ZFKLQPMSJKTZDR-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CC(=O)O)cc1	169790	XPDAKEOBPKFUAH-SECBINFHSA-N	179.219	1.470	0	50	ADAA	in-vitro
c1ccc2cnncc2c1	404458	LFSXCDWNBUNEEM-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
COc1ccc(C(=S)N(C)C)cc1	1443844	DSGZADFUTPZEMZ-UHFFFAOYSA-N	195.287	1.932	0	50	ADAA	
CCOC(=O)c1cc(N)cc(N)c1	1995092	IDLVQOMJOKNXSL-UHFFFAOYSA-N	180.207	1.028	0	50	ADAA	in-vitro
CCCNCC1CC1	2170256	MAVLRJDQJZJTQP-UHFFFAOYSA-N	113.204	1.396	0	50	ADAA	
Fc1ccc(F)nc1	2599022	XFAMUOYNXFXQTC-UHFFFAOYSA-N	115.082	1.360	0	50	ADAA	in-vitro
Cc1ccccc1[C@@H]1CCC(=O)NC1	6719003	YIIVRXWZYPONEV-SNVBAGLBSA-N	189.258	1.989	0	50	ADAA	
Sc1nc(C2CCCC2)n[nH]1	9458269	HGDXTQPSTSDWCC-UHFFFAOYSA-N	169.253	1.751	0	50	ADAA	
O=C(O)c1coc2cccc(O)c12	11804035	NSGVRMQSCRVAOQ-UHFFFAOYSA-N	178.143	1.837	0	50	ADAA	in-vitro
NC1=NC[C@H](c2ccccc2)O1	13588698	SYAKTDIEAPMBAL-MRVPVSSYSA-N	162.192	1.073	0	50	ADAA	in-man
Cc1[nH]c(=S)[nH]c(=O)c1C	16124820	MEAKRQUSGACTFV-UHFFFAOYSA-N	156.210	1.049	0	50	ADAA	
O=C(c1ccccn1)C1CC1	17789321	BYBSSXPFERULBV-UHFFFAOYSA-N	147.177	1.674	0	50	ADAA	in-vitro
O=c1[nH]cnc2cccc(Cl)c12	18055659	ZDPCOXNOQQRKCN-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
Cc1ccc(CN(C)C(=N)N)cc1	19090448	DEMJUSZCFLEJGN-UHFFFAOYSA-N	177.251	1.320	0	50	ADAA	
N[C@@H](C(=O)O)c1c(F)cccc1F	19505169	UQFQFMHLBQOCLY-SSDOTTSWSA-N	187.145	1.049	0	50	ADAA	in-vitro
CC(C)Cc1cc(CN)no1	21953332	HGYSMQSHSYGZGG-UHFFFAOYSA-N	154.213	1.332	0	50	ADAA	in-vitro
Cn1nc(N)c2cc(F)ccc21	30678022	XCPNGUIESXJDEW-UHFFFAOYSA-N	165.171	1.295	0	50	ADAA	in-vitro
Nc1n[nH]c2c(F)c(F)ccc12	38766292	SVCNLECORJCINH-UHFFFAOYSA-N	169.134	1.423	0	50	ADAA	in-vitro
O=c1[nH]ccc2cccc(F)c12	39089001	HPZLBFWUSRABGH-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
Nc1n[nH]c2cc(F)cc(F)c12	42684513	LURQUCAPVCIQML-UHFFFAOYSA-N	169.134	1.423	0	50	ADAA	in-vitro
Cc1cc(Cl)ccc1C(N)=O	44830805	VRVMBIZATLJJFO-UHFFFAOYSA-N	169.611	1.747	0	50	ADAA	
Cc1ccnc(N(C)C)c1	91297477	WODKXQZRQNZRDW-UHFFFAOYSA-N	136.198	1.456	0	50	ADAA	in-vitro
COC(=O)c1cc(C)c(F)cc1N	95348255	JCKAXUVEWBQECT-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	in-vitro
CNc1ccc(F)nc1	113655544	DYYAKWWKFUAILF-UHFFFAOYSA-N	126.134	1.262	0	50	ADAA	in-vitro
NC(=O)c1scc2c1CCCC2	140405308	LOIMQQJJRVAWEX-UHFFFAOYSA-N	181.260	1.726	0	50	ADAA	
Cc1cc(C(=O)O)cc(C=O)c1O	148124314	ZCLRACWELYCDDI-UHFFFAOYSA-N	180.159	1.211	0	50	ADAA	
C[Si](C)(CN)c1ccccc1	169999331	JWBRRESFNYKOLZ-UHFFFAOYSA-N	165.312	1.100	0	50	ADAA	in-vitro
COc1cccc2c(O)cc(=O)oc12	199771443	ABCLPXHJIKFYLL-UHFFFAOYSA-N	192.170	1.507	0	50	ADAA	
COC(=O)CCC1(N)CCCC1	215464610	PMHFDLMDHLOXFC-UHFFFAOYSA-N	171.240	1.211	0	50	ADAA	
C=CC(=O)N[C@@H](C)c1ccns1	585124799	SJDXRDTXASGNCZ-LURJTMIESA-N	182.248	1.506	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]1c1ccccc1	270486	AHDDRJBFJBDEPW-BDAKNGLRSA-N	162.188	1.875	0	50	ADAA	in-vitro
Nc1cccc2nccnc12	332652	SAAYZFAHJFPOHZ-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	
O=C(NC1CC1)c1ccccc1O	340344	UWYBOEZQGCFECQ-UHFFFAOYSA-N	177.203	1.284	0	50	ADAA	in-vitro
Oc1ccc(Br)c(O)c1	404317	MPCCNXGZCOXPMG-UHFFFAOYSA-N	189.008	1.860	0	50	ADAA	in-vitro
FC1(F)CCCNC1	2506774	UOGQPXQDNUHUIB-UHFFFAOYSA-N	121.130	1.005	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(F)cc1F	2528597	VBPKWFKAYDHOQW-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
CSc1ncc(C(=O)O)c(C)n1	2578169	AOPKZVQATOWLNA-UHFFFAOYSA-N	184.220	1.205	0	50	ADAA	in-vitro
COCCOC(=O)C=C(C)C	3130526	BITJPBJZZOLBEB-UHFFFAOYSA-N	158.197	1.142	0	50	ADAA	
Nc1ccc2c(c1)NC(=O)CC2	4342607	KSQKSHQUEREEKM-UHFFFAOYSA-N	162.192	1.154	0	50	ADAA	in-vitro
Nc1nnc(C2CCC2)s1	8727025	ROBHTWLKDVLHNY-UHFFFAOYSA-N	155.226	1.388	0	50	ADAA	in-vitro
c1ccc(CO[C@H]2CCNC2)cc1	12376518	CWBMYKUPMLRKQK-NSHDSACASA-N	177.247	1.565	0	50	ADAA	in-vitro
Cc1cccc(C)c1O[C@H](C)C(N)=O	14639453	FDADMDIAGADXLA-SECBINFHSA-N	193.246	1.556	0	50	ADAA	
Cc1cc2c(cc1C=O)OCCO2	19092922	HQDFDCPSGBNTRJ-UHFFFAOYSA-N	178.187	1.579	0	50	ADAA	in-vitro
NC[C@H]1CCc2ccccc21	24316921	QBHALBZXAXQBOY-SECBINFHSA-N	147.221	1.675	0	50	ADAA	in-vitro
C[C@H](O)[C@H](C)N1CCCCC1	40457246	ZLGJKFMVCXTIPS-IUCAKERBSA-N	157.257	1.242	0	50	ADAA	in-vitro
C[C@@](O)(C1CCNCC1)C(F)(F)F	57219138	CLMDMJJVIPEREU-SSDOTTSWSA-N	197.200	1.299	0	50	ADAA	in-vitro
CCOc1ccc(C(=O)OC)cn1	70453857	DMANZDRAMOQNCI-UHFFFAOYSA-N	181.191	1.267	0	50	ADAA	
CCC(CC)(CC)NC=O	71773125	XDEUHQBJZIKRNB-UHFFFAOYSA-N	143.230	1.701	0	50	ADAA	
O=C1O[C@@H](O)C[C@H]1Cc1ccccc1	72233136	GDCBPTYCEJZHQJ-NXEZZACHSA-N	192.214	1.111	0	50	ADAA	
CC1(C)C[C@H](C(=O)O)C(C)(C)N1[O]	100027813	GEPIUTWNBHBHIO-ZCFIWIBFSA-N	186.231	1.296	0	50	ADAA	
CC(C)(C)C1=C(O)COC1=O	100085026	FCQYJJRHGZWCNZ-UHFFFAOYSA-N	156.181	1.401	0	50	ADAA	in-vitro
CN1CC(F)(F)OC(F)(F)C1	145131260	ZZTMBBNJWHDAFL-UHFFFAOYSA-N	173.109	1.134	0	50	ADAA	
CC(=O)c1cccc(N2CCC2=O)c1	166608773	SYXZFPHDSAVEIM-UHFFFAOYSA-N	189.214	1.626	0	50	ADAA	in-vitro
OCc1cccc(OC(F)F)n1	167317436	XCYVPSNADNRFPM-UHFFFAOYSA-N	175.134	1.175	0	50	ADAA	in-vitro
COC(=O)c1cc2[nH]ccc2cc1N	238389547	BUEHYNPNQVZAJA-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	
Nc1ccc([C@H]2CCC(=O)N2)cc1	238596953	AHNRHYLMLVGCOC-SECBINFHSA-N	176.219	1.220	0	50	ADAA	in-vitro
CS[C@H]1CCN([C@H]2CCOC2)C1	328600327	WVQHVTNKCZXGFX-IUCAKERBSA-N	187.308	1.213	0	50	ADAA	
Fc1ccccc1CCn1cncn1	336564157	SPKWUEVURSJOEQ-UHFFFAOYSA-N	191.209	1.660	0	50	ADAA	
O=C(O)Cc1cc(C2CCC2)ccn1	521396096	WNFKAMSRTQBBOS-UHFFFAOYSA-N	191.230	1.976	0	50	ADAA	
N[C@@H]1CCC[C@H]2C[C@H]2CC1	536953071	RMEDTMKYQJMXNB-DJLDLDEBSA-N	139.242	1.914	0	50	ADAA	
Cc1[nH][n+](=O)c(C)cc1Cl	606503208	NPBWJKKCQRISIZ-UHFFFAOYSA-N	159.596	1.199	0	50	ADAA	
C=CC(=O)NC1CCC2(CC1)COC2	1335867138	RPFBIUCGCVWWAX-UHFFFAOYSA-N	195.262	1.248	0	50	ADAA	
CC=CC=CCOC(C)=O	1857775702	PXVKYPFROMBALG-UHFFFAOYSA-N	140.182	1.682	0	50	ADAA	
C=CC(=O)N[C@H](CC)c1cocn1	1875376321	SHNLMCLNUVKPDY-SSDOTTSWSA-N	180.207	1.428	0	50	ADAA	
O=C(O)[C@@H](O)c1ccc(F)cc1F	156987	RRRQFGNNRJHLNV-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	in-vitro
COC(=O)C=C(C)C	388580	FZIBCCGGICGWBP-UHFFFAOYSA-N	114.144	1.126	0	50	ADAA	in-vitro
O=C(O)CNc1ccc(F)cc1	874202	ZFIMCCCQJDZLCT-UHFFFAOYSA-N	169.155	1.322	0	50	ADAA	in-vitro
CCn1cnc2cc(N)ccc21	1427379	JVESLFWSVWNBQV-UHFFFAOYSA-N	161.208	1.638	0	50	ADAA	in-vitro
Cc1nc(C(F)(F)F)ccc1CO	2513570	PXDNFCWBWHATSU-UHFFFAOYSA-N	191.152	1.901	0	50	ADAA	in-vitro
CCC[C@H](CCCO)C(=O)O	2578897	ZIWBCJXKYKOLJK-SSDOTTSWSA-N	160.213	1.260	0	50	ADAA	endogenous,world
C[C@@H]1Oc2ccccc2NC1=O	4108584	PILVMCZSXIINLV-LURJTMIESA-N	163.176	1.406	0	50	ADAA	in-vitro
CC[C@@H]1CCC(=O)O1	4293904	JBFHTYHTHYHCDJ-RXMQYKEDSA-N	114.144	1.102	0	50	ADAA	endogenous,in-man
O=C(O)C1(C(=O)O)CCCCC1	4799334	QYQADNCHXSEGJT-UHFFFAOYSA-N	172.180	1.106	0	50	ADAA	in-vitro
CC(C)c1n[nH]c(S)n1	6459474	HHNZNYRWQWTNSG-UHFFFAOYSA-N	143.215	1.217	0	50	ADAA	in-vitro
CNc1cncc(Cl)n1	16124195	PGGYLQQGCOJVSS-UHFFFAOYSA-N	143.577	1.172	0	50	ADAA	in-vitro
CC1CCN([C@H]2CCCNC2)CC1	37246810	OFJFUSPUMDOMFN-NSHDSACASA-N	182.311	1.470	0	50	ADAA	in-vitro
CCCCCn1ccc(N)n1	37418618	ZIZHEYBVBRRMRQ-UHFFFAOYSA-N	153.229	1.656	0	50	ADAA	
CC(=O)O[C@@H]1CCc2cccnc21	90760297	OBVUPALDLPJGQG-SECBINFHSA-N	177.203	1.632	0	50	ADAA	in-vitro
FC1(F)C[C@]12CCCNC2	95774517	QSPBRUMTUBKORH-LURJTMIESA-N	147.168	1.395	0	50	ADAA	in-vitro
N[C@H]1[C@H]2CCCCC[C@H]2[C@H]1C(=O)O	204571076	JUHYHWKKDUDCPI-XAVMHZPKSA-N	183.251	1.225	0	50	ADAA	
COC(=O)c1cc2c(ccn2C)[nH]1	238394604	XQCPLESDFXIODP-UHFFFAOYSA-N	178.191	1.293	0	50	ADAA	
COc1cnc(C)c(C(=O)O)c1	238401689	MKJCSEVPJYUUMG-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	
CC(C)[C@@H]1CCO[C@@H]1C(=O)O	306522128	LIQUGGZXCRCNHB-BQBZGAKWSA-N	158.197	1.132	0	50	ADAA	
N[C@H]1CCC2(CCC2)OC1	307332242	FCAKGWBFVFFZFP-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
Clc1ncn(-c2ccncc2)n1	604400428	OMFRSCGEFRGPFP-UHFFFAOYSA-N	180.598	1.316	0	50	ADAA	
C[C@@H]1C[C@@H](N)CN[C@@H]1C1CCCCC1	757213827	RDDGEYVVCMNENK-JLLWLGSASA-N	196.338	1.892	0	50	ADAA	
Fc1cc(F)cc([C@@H]2CC=NN2)c1	1857775973	KEOSOURUUFSOEG-VIFPVBQESA-N	182.173	1.985	0	50	ADAA	
O=C(O)c1ccc2cccc(O)c2n1	66137	UHBIKXOBLZWFKM-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	biogenic,in-vitro
C=C[P@@](=O)(O)c1ccccc1	301426	WMGBGNNIJDWYJX-UHFFFAOYSA-N	168.132	1.726	0	50	ADAA	
O=C1C[C@@H]2CC=CC[C@@H]2O1	393441	PPASVOQVTFYTSL-BQBZGAKWSA-N	138.166	1.268	0	50	ADAA	
CCCC(C)(C)O	1648167	WFRBDWRZVBPBDO-UHFFFAOYSA-N	102.177	1.557	0	50	ADAA	
CCC(=O)NC(C)(C)C	1676476	RWLPNKXCEUMHBL-UHFFFAOYSA-N	129.203	1.311	0	50	ADAA	
CNc1cccc(NC)c1	2022785	UQBNGMRDYGPUOO-UHFFFAOYSA-N	136.198	1.770	0	50	ADAA	in-vitro
Cc1ccc(O)cc1F	2512465	GJOOCAXPERKNMN-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
COc1ccc(C=O)c(F)c1	2560323	UNWQNFJBBWXFBG-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	
Cc1c[nH]cc1C	2585418	OJFOWGWQOFZNNJ-UHFFFAOYSA-N	95.145	1.632	0	50	ADAA	in-vitro
CCONC(=O)Nc1ccccc1	2699760	PVQUFZVEROZLKE-UHFFFAOYSA-N	180.207	1.760	0	50	ADAA	
C[C@@H](N)Cc1ccc2c(c1)OCC2	3651183	VRNGXHJGMCJRSQ-MRVPVSSYSA-N	177.247	1.511	0	50	ADAA	in-vitro
FC(F)(F)[C@H]1CCCNC1	3885535	JOHFJTBDUSVGQB-YFKPBYRVSA-N	153.147	1.548	0	50	ADAA	in-vitro
Cc1cccc(C)c1OCCN	4072718	OJWIDJMWYOGNJU-UHFFFAOYSA-N	165.236	1.641	0	50	ADAA	in-vitro
C[C@H](Oc1ccccc1C=O)C(=O)O	4602866	UHVYCNOOAXDXHZ-ZETCQYMHSA-N	194.186	1.351	0	50	ADAA	in-vitro
CCOc1c(OC)cccc1C(=O)O	11955203	NIJJATDBRVDGBE-UHFFFAOYSA-N	196.202	1.792	0	50	ADAA	
COc1ccc2nc(CO)[nH]c2c1	15635515	VFKGGGIPGOQNRO-UHFFFAOYSA-N	178.191	1.064	0	50	ADAA	in-vitro
NC(=O)Cc1cccc(Cl)c1	16697433	FBSIKJFOVXUNMI-UHFFFAOYSA-N	169.611	1.368	0	50	ADAA	in-vitro
CN[C@@H](C)c1ccccc1OC	19088593	IQVNCCSGFPMYOW-QMMMGPOBSA-N	165.236	1.976	0	50	ADAA	in-vitro
CCCC[P@](=O)(O)CCCN	26982268	ONNMDRQRSGKZCN-UHFFFAOYSA-N	179.200	1.406	0	50	ADAA	investigational
c1ccc(-n2c[n+]3c(n2)CCC3)cc1	43220854	IMYJHZSCOLZFAN-UHFFFAOYSA-N	186.238	1.106	0	50	ADAA	
COC(=O)[C@]1(C)C=C(C)CC1	45070238	SYSCKFPBSLWFTM-VIFPVBQESA-N	154.209	1.906	0	50	ADAA	
C[C@H]1CCC[C@@H](C)N1CCN	97785670	DQQHMRVHTMHDGE-DTORHVGOSA-N	156.273	1.208	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\C)O	101234213	ROBJRQHNPKJRFH-SNAWJCMRSA-N	130.143	1.011	0	50	ADAA	
COCc1ccc(O)cc1F	211988872	NROJABZJXLJJJC-UHFFFAOYSA-N	156.156	1.678	0	50	ADAA	
C[C@@H](CCN)C(F)F	219144884	YYRIUAUPSGRMIH-BYPYZUCNSA-N	123.146	1.236	0	50	ADAA	
O=Cc1ccnn1C1CCOCC1	221289522	WXSYTSCDKVCKGW-UHFFFAOYSA-N	180.207	1.047	0	50	ADAA	
COC(=O)[C@@H]1CC[C@H](O)CC1(C)C	238338733	VJVIIWLPMNHABH-YUMQZZPRSA-N	186.251	1.347	0	50	ADAA	
NC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1F	238538536	NGIHGQCHLLQOIL-JGVFFNPUSA-N	197.184	1.554	0	50	ADAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=N)N	245285213	WKZQSPQMDKGHLK-GJMOJQLCSA-N	169.272	1.294	0	50	ADAA	
O=C([C@H]1CC[C@H](O)CC1)N1CCCC1	307706685	XUASRAZNGQRONV-MGCOHNPYSA-N	197.278	1.160	0	50	ADAA	
CC(C)C(=O)N1C[C@H]2CC[C@@H](C2)C1	620389133	UHCFIGLQVGYNQT-UWVGGRQHSA-N	181.279	1.901	0	50	ADAA	
CC[C@@H]1CC[C@H](N)C[C@H]1C(=O)OC	725361235	XZDABKUEPPUANI-HRDYMLBCSA-N	185.267	1.313	0	50	ADAA	
CNc1cnncc1Br	1857783637	HQUDITAKVWOXEB-UHFFFAOYSA-N	188.028	1.281	0	50	ADAA	
CCCC(CCC)C(N)=O	2238	OMOMUFTZPTXCHP-UHFFFAOYSA-N	143.230	1.688	0	50	ADAA	in-man
CC(C)c1nnsc1C(=O)O	166275	PKBQERAJZXEWRH-UHFFFAOYSA-N	172.209	1.360	0	50	ADAA	in-vitro
O=C1CCc2cc3c(cc21)OCO3	344482	LKLNTTMWFRNYLE-UHFFFAOYSA-N	176.171	1.544	0	50	ADAA	in-vitro
O=C(O)Cc1cccc(Cl)c1	404330	WFPMUFXQDKMVCO-UHFFFAOYSA-N	170.595	1.967	0	50	ADAA	in-vitro
O=C(c1ccccc1)N1CCCC1	581000	VIQDUCBDZPYNNX-UHFFFAOYSA-N	175.231	1.923	0	50	ADAA	
c1cscn1	1484626	FZWLAAWBMGSTSO-UHFFFAOYSA-N	85.131	1.143	0	50	ADAA	endogenous,in-man
CN1CCc2ccccc21	2017685	FIRXFHJQGIIJDB-UHFFFAOYSA-N	133.194	1.679	0	50	ADAA	in-vitro
CCOC(=O)CCC(F)(F)F	2390182	PSRZMXNNQTWAGB-UHFFFAOYSA-N	170.130	1.892	0	50	ADAA	in-vitro
COC(=O)/C=C/CC(C)C	2508322	KNSMNULJDOTFMN-GQCTYLIASA-N	142.198	1.762	0	50	ADAA	
COc1ccc(CC[C@@H](C)N)cc1	2563295	JMHAKVPFYWWNOW-SECBINFHSA-N	179.263	1.975	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)cc1OC	4290724	LHNVKRSDQCCHEK-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	in-vitro
NC1=NN=C(c2ccccc2)CS1	5773132	SCQDMIFRQDAQPV-UHFFFAOYSA-N	191.259	1.452	0	50	ADAA	in-vitro
C[C@H](C(=O)O)N(C)c1ccccc1	11851992	BEIMQZCXRUNTAS-MRVPVSSYSA-N	179.219	1.596	0	50	ADAA	
NCCNC(=O)c1ccccc1Cl	13834257	RUVWGQHNZCDFBC-UHFFFAOYSA-N	198.653	1.029	0	50	ADAA	in-vitro
Cc1ccc2[nH]c3c(=O)[nH]cnc3c2c1	17044481	ZOMUHEYFQYFKOB-UHFFFAOYSA-N	199.213	1.713	0	50	ADAA	biogenic
CCNc1ccnc(Cl)n1	19091606	CQIZRQZZERNHGF-UHFFFAOYSA-N	157.604	1.562	0	50	ADAA	in-vitro
NC(=S)Cc1ccccc1F	19397932	KBXVSUKQGBMVDU-UHFFFAOYSA-N	169.224	1.654	0	50	ADAA	
c1cc([C@H]2CCCCN2)n[nH]1	19686242	JNOYHGAZDBVHEM-SSDOTTSWSA-N	151.213	1.224	0	50	ADAA	in-vitro
Cc1ccc2c(c1)[C@@H](N)CC2	19727485	FMQGLSSKBZCURE-JTQLQIEISA-N	147.221	1.941	0	50	ADAA	in-vitro
COC(=O)c1cccc(F)c1O	21982520	NRGQRZHYRCJTKV-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
CC(C)(C)c1nnco1	37597691	SETCKKFZFOFBSI-UHFFFAOYSA-N	126.159	1.367	0	50	ADAA	
Cc1cccc([C@@H]2CNC(=O)C2)c1	58518756	JDNVNVFAFWJZAZ-JTQLQIEISA-N	175.231	1.599	0	50	ADAA	in-vitro
Cc1cc(NC(N)=S)ccc1F	61118147	XYVGPDSMFNFXMU-UHFFFAOYSA-N	184.239	1.790	0	50	ADAA	
COCCOc1ccc(Cl)cn1	85316386	QGXHDMUBWGODBN-UHFFFAOYSA-N	187.626	1.760	0	50	ADAA	
NC[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	104373698	RYKCTCWOWSGKPH-CKIJPRSSSA-N	181.279	1.276	0	50	ADAA	
CC(C)C[C@H](N)C1(O)CCCC1	116797444	WDSCPYZJILJCKO-VIFPVBQESA-N	171.284	1.665	0	50	ADAA	
C=CNC(=O)OCC(F)(F)F	142355370	PRAUGMYKDWESQC-UHFFFAOYSA-N	169.102	1.418	0	50	ADAA	
COc1cc(C(C)=O)c(C)cc1O	169044503	UPNIEPOAEOTDBC-UHFFFAOYSA-N	180.203	1.912	0	50	ADAA	
C[C@@H](N)[C@@H]1C[C@H](C(=O)O)C1(C)C	196081484	LTZUOWBRLVQGGG-DSYKOEDSSA-N	171.240	1.081	0	50	ADAA	
Oc1cc(F)c(Br)cn1	306993846	LVXILRPCHMEDCE-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	
CC(C)(C)[S@@](=O)Nc1ccccn1	498049486	WECKNIUBIRJDCX-CYBMUJFWSA-N	198.291	1.956	0	50	ADAA	
CC1(C)Cc2sc(=O)nc(N)c2C1	87106	DYQPECWYXRTUHT-UHFFFAOYSA-N	196.275	1.210	0	50	ADAA	
CCCc1nnc(N)s1	127802	NLQURINLKRAGIF-UHFFFAOYSA-N	143.215	1.073	0	50	ADAA	in-vitro
O=Cc1ccc(Br)o1	155120	WJTFHWXMITZNHS-UHFFFAOYSA-N	174.981	1.855	0	50	ADAA	in-vitro
Cc1nc2ccccc2[nH]1	164607	LDZYRENCLPUXAX-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
Oc1ccc(O)c(Cl)c1	404794	AJPXTSMULZANCB-UHFFFAOYSA-N	144.557	1.751	0	50	ADAA	in-vitro
CCOC(=S)SCCC(=O)O	1672781	VCYCIRVMFZRAGH-UHFFFAOYSA-N	194.277	1.516	0	50	ADAA	
CCOCC[C@@H](O)CC	2164134	LQIBOAZAEQOEMM-ZETCQYMHSA-N	132.203	1.184	0	50	ADAA	in-vitro
CCCC(=O)[C@@H](O)CCC	2164143	BVEYJWQCMOVMAR-ZETCQYMHSA-N	144.214	1.517	0	50	ADAA	endogenous,in-man
COc1cccc(C(N)=S)c1OC	2540608	QQBGVGAHINKAFG-UHFFFAOYSA-N	197.259	1.338	0	50	ADAA	
NCCNC(=O)c1ccc(Cl)cc1	2555368	AIHKMGLJGLKLSI-UHFFFAOYSA-N	198.653	1.029	0	50	ADAA	in-vitro
O=Cc1cncn1Cc1ccccc1	2577857	QONDAZCJAPQGRX-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
O=Cc1cnc(N2CCCC2)s1	4042531	CFFWKLLEEVWNLE-UHFFFAOYSA-N	182.248	1.556	0	50	ADAA	in-vitro
Cc1ccc2nc([C@H](C)N)[nH]c2c1	5818436	ZMZOHCIPMNHJEF-ZETCQYMHSA-N	175.235	1.891	0	50	ADAA	in-vitro
C[C@H](NO)c1ccco1	6744108	YZFFDDLGEYKSJI-YFKPBYRVSA-N	127.143	1.319	0	50	ADAA	
CNCc1c(C)nc2sc(C)cn12	7943190	KDICPAWTSPTPGI-UHFFFAOYSA-N	195.291	1.732	0	50	ADAA	in-vitro
NC(=O)CCC1CCCCC1	11525758	FMNWPBFQLPJWAM-UHFFFAOYSA-N	155.241	1.832	0	50	ADAA	in-vitro
Cc1ccc2c(c1)nc(CN)n2C	11568673	LLVKERZKNXHJFZ-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	in-vitro
NCc1ccc(O)c2ncccc12	19737041	KMNQWCOAYXOQKY-UHFFFAOYSA-N	174.203	1.399	0	50	ADAA	in-vitro
CNc1ccc(S(C)(=O)=O)cc1	20049917	RQEYQVCVGXCQQN-UHFFFAOYSA-N	185.248	1.132	0	50	ADAA	in-vitro
O=C1CCOc2cc(F)ccc21	22116111	HRPULQFHSZKTNA-UHFFFAOYSA-N	166.151	1.791	0	50	ADAA	in-vitro
N#CNc1nccc(-c2ccccn2)n1	32075038	POPFCCWQCRYQGZ-UHFFFAOYSA-N	197.201	1.432	0	50	ADAA	
C/C=C(C)/C=C/C(=O)O	38281962	QAJOHPAPIABXTF-UTTVJGTNSA-N	126.155	1.593	0	50	ADAA	in-vitro
O=CNCCCCc1ccccc1	44122929	FSDTVSVBONVQBJ-UHFFFAOYSA-N	177.247	1.755	0	50	ADAA	
COC(=O)c1cccc(N)c1F	47202222	UOYDNSRSUSNCKS-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CN1C[C@@H](c2ccccc2)CC1=O	71773439	NJSMSOSBMMZSSB-JTQLQIEISA-N	175.231	1.632	0	50	ADAA	
OCC[C@H]1CCc2ccccc2N1	225394360	XYKHXADEXVAGSF-SNVBAGLBSA-N	177.247	1.796	0	50	ADAA	
C[C@H]([C@H]1CCNC1)N1CCCC1	238425793	YJFKQBKLZOOPFI-ZJUUUORDSA-N	168.284	1.080	0	50	ADAA	
C[C@@]1(N)C[C@@H]1C(F)(F)F	307301606	XTUNEDRRBFLRLU-IUYQGCFVSA-N	139.120	1.286	0	50	ADAA	
C[C@H]1C[C@@](C)(C(=O)O)CCO1	536955604	ZXTWVDRYEJZPOW-XPUUQOCRSA-N	158.197	1.276	0	50	ADAA	
O=C1[C@@H]2CC=C[C@@H]2C1(Cl)Cl	159162	JBPBARAOHIDZPU-UHNVWZDZSA-N	177.030	1.935	0	50	ADAA	in-vitro
O=C1C[C@H]2CC=CC[C@@H]2O1	393442	PPASVOQVTFYTSL-RQJHMYQMSA-N	138.166	1.268	0	50	ADAA	
O=C1NCCN1c1ccccc1	408080	QKKGTRSHKSWYAK-UHFFFAOYSA-N	162.192	1.216	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1ccccc1C	439455	TVZIWRMELPWPPR-UHFFFAOYSA-N	191.230	1.913	0	50	ADAA	in-vitro
COc1ccc(CC(C)=O)cc1	1848437	WFWKNGZODAOLEO-UHFFFAOYSA-N	164.204	1.827	0	50	ADAA	endogenous,in-man
CCOC(=O)c1cnoc1C	2381575	KOMSQTMQKWSQDW-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
Cc1ccc(C=O)cc1F	2382211	UFPBMVRONDLOGK-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
O=C1CSc2ncccc2N1	11535894	BOASKSPVGGTZKJ-UHFFFAOYSA-N	166.205	1.126	0	50	ADAA	biogenic,in-vitro
CSc1cc(Cl)ncn1	15444564	BMQSAIGMUNXTKZ-UHFFFAOYSA-N	160.629	1.852	0	50	ADAA	in-vitro
CC(C)C1(CN)CC1	19091820	AGGHXCYXDNEQQJ-UHFFFAOYSA-N	113.204	1.381	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(F)cc1F	19616032	YWQRTHMEMOUEPW-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
COCc1ccncc1	32302799	MBGSSZLPFNHEHX-UHFFFAOYSA-N	123.155	1.228	0	50	ADAA	
CCCN(C)C1CCN(C(C)=O)CC1	32547888	MHKSOJHDDUCKHF-UHFFFAOYSA-N	198.310	1.339	0	50	ADAA	
COc1cccc(C=O)c1N	34199770	GDIYDPBHVKDDIR-UHFFFAOYSA-N	151.165	1.090	0	50	ADAA	in-vitro
CCOC(=O)CN1CCCC[C@H]1CC	35605625	MBBPTLVGQAXZQX-SNVBAGLBSA-N	199.294	1.814	0	50	ADAA	
Cc1ccc(N2CCOCC2)c(N)c1	36720501	FABHEYAZAOCBCH-UHFFFAOYSA-N	192.262	1.414	0	50	ADAA	in-vitro
Cc1cc(F)ccc1N1CCNCC1	37483266	QBLQGSYVHVJZKI-UHFFFAOYSA-N	194.253	1.544	0	50	ADAA	in-vitro
COc1ccc2[nH]cc(C)c2n1	44712860	VMULISRTALNYDG-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	
CC(C)c1ncccc1N	82413772	BDGIMZHZSHEPSR-UHFFFAOYSA-N	136.198	1.787	0	50	ADAA	
OCc1cc2ccncc2[nH]1	95630918	NLMUSLOQUGZNPN-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
C[C@H]1Cc2cc(O)ccc2O1	149161740	MCNGSWCPJVSXDN-LURJTMIESA-N	150.177	1.716	0	50	ADAA	
C[C@@]1(C[C@H]2CO2)CCCO1	202153863	LKTUCFNODJWKQG-YUMQZZPRSA-N	142.198	1.344	0	50	ADAA	
C[C@@H]1C[C@H](C(=O)O)[C@@H](C(F)(F)F)O1	225764327	SZLZLZIJPPASSM-WISUUJSJSA-N	198.140	1.427	0	50	ADAA	
Oc1ccc(C(F)(F)F)nc1F	238713467	IYEZDUQHDDFXDF-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
C[C@H]1NCC[C@H]1N1CCCCC1	306159960	DUBHFSUJTMTSKL-NXEZZACHSA-N	168.284	1.223	0	50	ADAA	
CC[C@H](NC1(C(N)=O)CC1)[C@@H]1C[C@H]1C	635527917	NBRDDWYFZXRLDJ-HLTSFMKQSA-N	196.294	1.029	0	50	ADAA	
CN[C@@H]1CCC(C)(C)[C@@H](C(=O)OC)C1	725362316	SZDBJOJEGFLANT-RKDXNWHRSA-N	199.294	1.574	0	50	ADAA	
NC[C@@H]1C(F)(F)C12CCCC2	1535543816	VRSYBGHJJKJTGI-LURJTMIESA-N	161.195	1.771	0	50	ADAA	
C[C@@H]1CCNC2(CC2)C1	1775955639	MOKPPJLCFZKEQV-SSDOTTSWSA-N	125.215	1.539	0	50	ADAA	
C=CC(=O)N[C@H]1CN(C(C)C)C[C@@H]1C	1875366449	KVVVAUHFDYLMSZ-UWVGGRQHSA-N	196.294	1.017	0	50	ADAA	
Cn1cc(N)c(=O)c2sccc21	2325878032	CDZWQCFUQJSUCC-UHFFFAOYSA-N	180.232	1.182	0	50	ADAA	
CC(=O)c1sc(C)nc1C	159554	BLQOKWQUTLNKON-UHFFFAOYSA-N	155.222	1.963	0	50	ADAA	endogenous,in-man
CC(=O)c1ccc(Cl)nc1	161835	UXSNZYGTQTXRAD-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
CCCC1OCCO1	393954	JSDUOUVZQRZOOY-UHFFFAOYSA-N	116.160	1.159	0	50	ADAA	in-vitro
CCOC(=O)COc1ccc(C)nc1	394689	SLQPGPDBDCSQMM-UHFFFAOYSA-N	195.218	1.332	0	50	ADAA	in-vitro
CNc1ccccc1	901343	AFBPFSWMIHJQDM-UHFFFAOYSA-N	107.156	1.728	0	50	ADAA	in-vitro
Nc1cc(C(=O)O)cc(Cl)n1	1671781	XELVYABXHBMJRZ-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
Cc1ccc(C)o1	1693339	GSNUFIFRDBKVIE-UHFFFAOYSA-N	96.129	1.896	0	50	ADAA	endogenous,in-man
CCCn1nc(C)c(N)c1C	2537954	XUIRYBSONPAXHG-UHFFFAOYSA-N	153.229	1.492	0	50	ADAA	in-vitro
COc1ccc(C[C@H](C)O)cc1OC	2572508	KWJDGWGMDAQESJ-QMMMGPOBSA-N	196.246	1.627	0	50	ADAA	in-vitro
COc1cccc(C(=O)O)c1F	2577882	AVGWCJLTQZQLCN-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
CCCOc1ccc(C(N)=O)cc1	2750932	NEVCFCWHYUQWOH-UHFFFAOYSA-N	179.219	1.574	0	50	ADAA	
C/C=C\[C@@H]1OC[C@@H](C)O1	4782850	NYZXENUZCWUIJS-MLTUQKMXSA-N	128.171	1.324	0	50	ADAA	
O=C1NCc2ccccc2O1	6117328	OOYREISBUILOLV-UHFFFAOYSA-N	149.149	1.289	0	50	ADAA	
COCc1ccc(C=O)s1	13425400	YBOOAUIRQWEHET-UHFFFAOYSA-N	156.206	1.707	0	50	ADAA	in-vitro
CN(C)c1ccccn1	19014797	PSHKMPUSSFXUIA-UHFFFAOYSA-N	122.171	1.148	0	50	ADAA	in-vitro
CCC1(CC)CCNC1	19091011	MHFVZMTVFSGIBV-UHFFFAOYSA-N	127.231	1.786	0	50	ADAA	in-vitro
NCCc1ccc(Br)o1	19387186	FFOFLLFQJKMHGO-UHFFFAOYSA-N	190.040	1.543	0	50	ADAA	in-vitro
O=C(O)CCc1ccc[nH]1	40448333	XDNDSAQVXNZKGP-UHFFFAOYSA-N	139.154	1.032	0	50	ADAA	in-vitro
Cn1c(CO)cc2cc(F)ccc21	40538156	DMKZFZXTQRDFOK-UHFFFAOYSA-N	179.194	1.810	0	50	ADAA	
CSc1cc(N)ccn1	43569745	MZSQIZRESVBKIM-UHFFFAOYSA-N	140.211	1.386	0	50	ADAA	
O=C(O)C1=NOC2(CCCCC2)C1	66054943	FTWCGHJFEWJCMK-UHFFFAOYSA-N	183.207	1.550	0	50	ADAA	in-vitro
CCc1cc(C(C)=O)ccc1CO	66325910	UAOSVSMWAUFYMM-UHFFFAOYSA-N	178.231	1.944	0	50	ADAA	
O=C1N[C@H]2CCCCCCC[C@H]12	71785465	FXUCIPSTURVENY-IUCAKERBSA-N	167.252	1.845	0	50	ADAA	
N=C(O)Nc1ccc(C(=O)O)cc1	81224735	HOVRQUHNZHBKKJ-UHFFFAOYSA-N	180.163	1.289	0	50	ADAA	in-vitro
O=C(O)Cc1noc2ccc(O)cc12	82891883	HBALLWSUQCOFSN-UHFFFAOYSA-N	193.158	1.161	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	100060830	LDUKQFUHJZHLRC-SQQIUAQRSA-N	150.221	1.579	0	50	ADAA	in-vitro
c1ccc([C@@H]2CCON2)cc1	116738878	SZBQTXQFIXPDKF-VIFPVBQESA-N	149.193	1.653	0	50	ADAA	
CC1(C)NCC[C@@H]1N1CCCC1	205361861	GXPUFRLBSDDRHW-VIFPVBQESA-N	168.284	1.223	0	50	ADAA	
Nc1ccncc1CCF	207077672	POCCCIUKCODZDV-UHFFFAOYSA-N	140.161	1.176	0	50	ADAA	
N[C@H]1CCNC[C@@H]1C1CCCCC1	211440570	IVLCCERKOYOTDR-MNOVXSKESA-N	182.311	1.504	0	50	ADAA	
O[C@H]1CCc2nc(Cl)sc2C1	213440471	JRQWGEJGEJYIND-BYPYZUCNSA-N	189.667	1.646	0	50	ADAA	
COC(=O)C12CC(C)(C1)C2	223537853	OSKWOYVMQBXOHM-UHFFFAOYSA-N	140.182	1.350	0	50	ADAA	
N[C@H]1CC[C@@H](NC(=O)C2CCC2)CC1	238689220	LRTPEVHCNZAXAW-MGCOHNPYSA-N	196.294	1.173	0	50	ADAA	
C[C@H]1CCCC[C@H]1C(=O)CN	575559734	XJXYQVOYLQZSSY-JGVFFNPUSA-N	155.241	1.341	0	50	ADAA	
CC[C@@]1(C)COCC[C@H]1N	1535647499	GSJZROUAFJPJQC-SFYZADRCSA-N	143.230	1.150	0	50	ADAA	
C=CC(=O)N[C@H]1CCn2cccc2C1	1875366598	OWGRTAWHWSNULA-VIFPVBQESA-N	190.246	1.105	0	50	ADAA	
Cc1[nH]c(C(=O)O)c(C)c1C=O	56258	ATIAZNFYOJDAIO-UHFFFAOYSA-N	167.164	1.142	0	50	ADAA	in-vitro
CC(=O)n1c(=O)sc2ccccc21	58190	PRMLFIZLUYYHCS-UHFFFAOYSA-N	193.227	1.723	0	50	ADAA	
O=C(O)/C=C/c1ccco1	266073	ZCJLOOJRNPHKAV-ONEGZZNKSA-N	138.122	1.377	0	50	ADAA	in-vitro
C[C@H]1CC(=O)NN1c1ccccc1	395025	FIARATPVIIDWJT-QMMMGPOBSA-N	176.219	1.316	0	50	ADAA	
Clc1nc2nonc2nc1Cl	1234989	VCQNGLLLIXRNIO-UHFFFAOYSA-N	190.977	1.320	0	50	ADAA	
NCCCc1ccccc1	1561633	LYUQWQRTDLVQGA-UHFFFAOYSA-N	135.210	1.578	0	50	ADAA	in-vivo
Brc1ncccn1	1569572	PGFIHORVILKHIA-UHFFFAOYSA-N	158.986	1.239	0	50	ADAA	in-vitro
COc1cc(F)ccc1C(=O)O	2568101	UUQDNAPKWPKHMK-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
CNCCn1ccc2ccccc21	2696282	UQUBPLJUCVWGOX-UHFFFAOYSA-N	174.247	1.861	0	50	ADAA	in-vitro
COc1cc2c(cc1O)CCN[C@H]2C	3683317	YTPRLBGPGZHUPD-ZETCQYMHSA-N	193.246	1.608	0	50	ADAA	endogenous,in-man
CC(C)N1CCC[C@H](C(=O)O)C1	8699128	RIUIWLLLKIAQDG-QMMMGPOBSA-N	171.240	1.191	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CO)c(C)c1	12404585	ZTBLTCBXRVNHQW-JTQLQIEISA-N	165.236	1.296	0	50	ADAA	in-vitro
CN(C)[C@@H](C(=O)O)c1cccc(F)c1	15635571	XQASWZXVXUKBDJ-SECBINFHSA-N	197.209	1.513	0	50	ADAA	in-vitro
CC(=O)c1c[nH]c2ncccc12	16678143	OGMZQWPOZWMDQS-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CC(=O)NC(=O)OC(C)(C)C	17409853	WUPPVCVLOXKYBQ-UHFFFAOYSA-N	159.185	1.058	0	50	ADAA	
N=C(N)CCCc1ccccc1	19510471	VBYOYCYKFWWHME-UHFFFAOYSA-N	162.236	1.945	0	50	ADAA	
C[C@H]1CCC[C@@H](N2CCN(C)CC2)C1	19636724	DVJAMUPZNMBWQZ-NWDGAFQWSA-N	196.338	1.813	0	50	ADAA	
O=C(O)/C=C/c1nccs1	22199930	PIWFCOHMNRSNNY-OWOJBTEDSA-N	155.178	1.241	0	50	ADAA	in-vitro
CCn1cc(C=O)c2cccnc21	34926289	NROJKEJQAXVVFB-UHFFFAOYSA-N	174.203	1.869	0	50	ADAA	
Brc1cncc2ncoc12	95830166	DRWOBNSSVJNXJC-UHFFFAOYSA-N	199.007	1.985	0	50	ADAA	
Cc1cn2cc(C(=O)O)ccc2n1	97840700	NBYAZKTYJOAYDZ-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
Nc1ccc(CC2CCNCC2)cn1	238638886	GURZDNOCBUCDBB-UHFFFAOYSA-N	191.278	1.206	0	50	ADAA	
O=C(O)[C@@H]1CCC12CCOCC2	258609611	VSUDUEXOJXIRID-ZETCQYMHSA-N	170.208	1.278	0	50	ADAA	
CCN1C[C@H](C)O[C@H](C2CC2)C1	307052255	JQUYSZFMHSYLJQ-WPRPVWTQSA-N	169.268	1.506	0	50	ADAA	
O=C1CCC2(CC1)CC[C@H](C(=O)O)O2	953101469	YDEAWEQVACUTBX-MRVPVSSYSA-N	198.218	1.132	0	50	ADAA	
COc1cc(C=O)cc(OC)c1O	152926	KCDXJAYRVLXPFO-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	in-vitro,metabolite
COc1ccc(CO)cc1	388232	MSHFRERJPWKJFX-UHFFFAOYSA-N	138.166	1.188	0	50	ADAA	endogenous,in-man
Cc1nc(N)cc(Cl)n1	1728433	SSAYHQQUDKQNAC-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CCCC(=O)CC	2034635	PFCHFHIRKBAQGU-UHFFFAOYSA-N	100.161	1.766	0	50	ADAA	endogenous,in-man
O=C(c1ccc[nH]1)C(F)(F)F	2508541	UMVVPYXSJKIFST-UHFFFAOYSA-N	163.098	1.760	0	50	ADAA	in-vitro
CCC[C@H](CCCCN)C(=O)O	2839279	UGFGCJUZRJTFST-MRVPVSSYSA-N	173.256	1.616	0	50	ADAA	in-vitro
CC(C)n1ncc2cc(N)cnc21	4218777	PMEOZFOGPJEHHE-UHFFFAOYSA-N	176.223	1.594	0	50	ADAA	in-vitro
OCc1cc(Cl)ccn1	4352706	UEAIOHHGRGSGGJ-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
c1ccc(C[C@H]2COCCN2)cc1	6252268	LSXCLMMIDIVSFG-NSHDSACASA-N	177.247	1.218	0	50	ADAA	in-vitro
CCOc1ccc(O)cc1OC	13376193	WSCNGIWZQGLXMA-UHFFFAOYSA-N	168.192	1.800	0	50	ADAA	
O=C(O)c1cn[nH]c1-c1cccs1	19088083	MICDYEVWWIBWRC-UHFFFAOYSA-N	194.215	1.836	0	50	ADAA	in-vitro
CN(C)C[C@H](N)c1ccccc1	19735618	NPGAXSHDDOESHB-JTQLQIEISA-N	164.252	1.248	0	50	ADAA	in-vitro
Nc1csc(Cl)c1	34286730	JBKAVYVUVXLHPJ-UHFFFAOYSA-N	133.603	1.984	0	50	ADAA	in-vitro
COCOc1ccc(O)cc1	34454136	QVSWUTFRSIEPTP-UHFFFAOYSA-N	154.165	1.375	0	50	ADAA	
C1CCCN(C[C@H]2CCCN2)CC1	39141035	GVAJTFQLOLODFH-LLVKDONJSA-N	182.311	1.614	0	50	ADAA	in-vitro
c1cnc2sccc2n1	39204238	YJSKZIATOGOJEB-UHFFFAOYSA-N	136.179	1.691	0	50	ADAA	
CC(C)c1ocnc1CO	42383983	WKKPLMDFAIAYRT-UHFFFAOYSA-N	141.170	1.290	0	50	ADAA	in-vitro
CSCC1CCNCC1	43498246	HNEFTEGGNGLDEM-UHFFFAOYSA-N	145.271	1.349	0	50	ADAA	in-vitro
Cn1ccc2cc(O)ccc21	82046935	FNNWTXMUBMHNOD-UHFFFAOYSA-N	147.177	1.884	0	50	ADAA	in-vitro
c1nc(-c2cn[nH]c2)c2cc[nH]c2n1	113247654	FKZDJXVOWLWXHB-UHFFFAOYSA-N	185.190	1.348	0	50	ADAA	in-vitro
COC(=O)C1(c2ccc(O)cc2)CC1	116248802	VWBFDRBGHCPJFL-UHFFFAOYSA-N	192.214	1.597	0	50	ADAA	in-vitro
Cc1cc(O)cc(F)c1F	201293556	QYARGBOFWYQLIQ-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	
C[C@@H](N)[C@@H]1OCCc2sccc21	213343635	LVPYWMBNEWEIQH-MUWHJKNJSA-N	183.276	1.709	0	50	ADAA	in-vitro
NC1C[C@@H]2CC(F)C[C@H]2C1	257819612	FJEZIIVXZSHWCW-LHZZQDSXSA-N	143.205	1.472	0	50	ADAA	
CC1(C)C(=O)C[C@@H]2C[C@H]2C1=O	261493905	LTDAJLUBCHLYMI-NTSWFWBYSA-N	152.193	1.191	0	50	ADAA	
F[C@H]1CNCC[C@H]1N1CCCCC1	575499013	PPNYOPTVJSKOPB-VHSXEESVSA-N	186.274	1.172	0	50	ADAA	
O=C1CCc2cc(Cl)ncc21	584640233	IFLYOMGKTMVBHU-UHFFFAOYSA-N	167.595	1.864	0	50	ADAA	
C=CC(=O)N1CC[C@H]2OCCC[C@@H]2C1	888102273	SWDPYDHGIOAUJI-NXEZZACHSA-N	195.262	1.200	0	50	ADAA	
COCCC1CC(=O)C1	1535543454	UULSXCGTMBDYIZ-UHFFFAOYSA-N	128.171	1.002	0	50	ADAA	
COc1cccc(C=O)c1OC	157156	JIVGSHFYXPRRSZ-UHFFFAOYSA-N	166.176	1.516	0	50	ADAA	biogenic,in-vitro
OCc1cccc(Cl)c1	164557	ZSRDNPVYGSFUMD-UHFFFAOYSA-N	142.585	1.832	0	50	ADAA	in-vitro
O=C(O)c1ccccc1S	284503	NBOMNTLFRHMDEZ-UHFFFAOYSA-N	154.190	1.674	0	50	ADAA	in-man
COc1cncc(Br)c1	330883	FZWUIWQMJFAWJW-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
Cc1ccc(N2CCNC2=O)cc1	408146	LSWJWPBPAYSCJF-UHFFFAOYSA-N	176.219	1.525	0	50	ADAA	
COc1cc(C)c(C=O)c(OC)c1	1698464	RTRFTGJNWSOWPO-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	in-vitro
CCn1cc(Cl)c(C(=O)O)n1	2389251	ABUPYBBLLDSUMF-UHFFFAOYSA-N	174.587	1.255	0	50	ADAA	in-vitro
CCc1c[nH]cc1C(C)=O	2519447	SPRLSPZJODYRFO-UHFFFAOYSA-N	137.182	1.780	0	50	ADAA	
c1cnc2ncccc2c1	2527922	FLBAYUMRQUHISI-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
CCCCCc1n[nH]c(N)n1	3723192	SJWBRHQDZKICLD-UHFFFAOYSA-N	154.217	1.120	0	50	ADAA	
OC[C@@]1(O)CC[C@H]2CCCC[C@@H]2C1	5282872	VTQZYDUQPCYDPN-GMTAPVOTSA-N	184.279	1.700	0	50	ADAA	
CC[C@@H](CO)NCc1ccc(C)cc1	5907668	FNVZESNQKGUUGN-LBPRGKRZSA-N	193.290	1.856	0	50	ADAA	in-vitro
CC[C@H]1N=C(OC)[C@@H]1CC	6002344	GQGOECFIOZRSRU-RNFRBKRXSA-N	141.214	1.850	0	50	ADAA	
Oc1cnc2[nH]ccc2c1	6643323	VUQZKLXKFUBWRP-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc2c(c1)OCCCO2	6667681	ZKYATSWXTBXDHA-MRVPVSSYSA-N	193.246	1.868	0	50	ADAA	in-vitro
C[C@H](NO)c1ccccc1	6744240	RRJRFNUPXQLYHX-ZETCQYMHSA-N	137.182	1.726	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N)c(F)c1	8698536	SPGMDXDPJKEDGC-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	
CC(C)(C)c1ccc2c(N)n[nH]c2n1	13722203	RJHFLZIAJNHHMD-UHFFFAOYSA-N	190.250	1.838	0	50	ADAA	in-vitro
O=C(O)c1ncoc1-c1ccco1	16124593	CCXPRYRXBDOPCD-UHFFFAOYSA-N	179.131	1.633	0	50	ADAA	in-vitro
CC(=O)c1c[nH]c2ccncc12	16678144	KMSUSEBNIYINGN-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	
CCC[C@H](N)CC(=O)OCC	19089765	FJAZKEFQZOZJJO-ZETCQYMHSA-N	159.229	1.067	0	50	ADAA	in-vitro
CN1C(=O)Cc2cc(S)ccc21	20431250	CXBXRVCKKDCFGH-UHFFFAOYSA-N	179.244	1.494	0	50	ADAA	in-vitro
COc1cc(C(=O)O)c(Cl)cn1	40448628	LXHHWKXYDKBINP-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
CN1C(=O)CNc2ccccc21	58436763	JFWAVAHCZRTHLM-UHFFFAOYSA-N	162.192	1.075	0	50	ADAA	in-vitro
CCCCn1nccc1CO	95644394	KXLLSVQJOWVWIO-UHFFFAOYSA-N	154.213	1.176	0	50	ADAA	
O=C1CCCC[C@@H]1C(=O)C(F)(F)F	100012408	YDFLGIXUFCIELL-YFKPBYRVSA-N	194.152	1.877	0	50	ADAA	in-vitro
NC(=O)c1ccn2cccc2c1	140084063	URGAFFAIKGXTJC-UHFFFAOYSA-N	160.176	1.038	0	50	ADAA	
NCc1cc(C(F)F)ccn1	213762095	HJUAYEFRDUKOCI-UHFFFAOYSA-N	158.151	1.478	0	50	ADAA	
O=C1C[C@H](c2ccccc2Cl)NN1	221248876	MWAPSVGGBJTGAP-MRVPVSSYSA-N	196.637	1.406	0	50	ADAA	
CNc1ccnc(F)c1	227639762	MUDHPAPTFFRFFY-UHFFFAOYSA-N	126.134	1.262	0	50	ADAA	
COc1ccc2cn[nH]c2c1C(=O)O	238377238	NKUIGSWVMLMPLJ-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	
O=C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@H]1[C@@H]35)[C@H]24	238855435	RTSFHXAJUWXVQZ-GMQFJFNVSA-N	160.216	1.333	0	50	ADAA	
Cc1cc(Cn2ccnn2)cs1	585118856	FKFTYOKCOZYRJU-UHFFFAOYSA-N	179.248	1.696	0	50	ADAA	
C=CC(=O)NC[C@@H]1CCOC1(C)C	693146956	OTXIDXGAQBPMNX-QMMMGPOBSA-N	183.251	1.104	0	50	ADAA	
CCO[C@H]1CC(=O)CC[C@@H]1C	725361794	NRDBLAJODATGAW-CBAPKCEASA-N	156.225	1.781	0	50	ADAA	
c1cc(-c2cc[nH]n2)c2n[nH]cc2c1	1875263584	VIIYMYSEUBXNFH-UHFFFAOYSA-N	184.202	1.953	0	50	ADAA	
CC(C)N1CCC[C@@]2(CCCN2)C1=O	2356153558	MAPNHLNFKQZQCN-NSHDSACASA-N	196.294	1.139	0	50	ADAA	
CCOC(=O)c1ccc(NC=O)cc1	396368	XXNAVWORVSFFAD-UHFFFAOYSA-N	193.202	1.432	0	50	ADAA	in-vitro
O=C1CC[C@H]2CCCC[C@H]2N1	399458	OBSYXAXPUGVQSN-HTQZYQBOSA-N	153.225	1.455	0	50	ADAA	
Cc1cc(C=O)c(C)o1	562179	RIMWBHRVGAHGNE-UHFFFAOYSA-N	124.139	1.709	0	50	ADAA	in-vitro
Clc1ncccn1	1676249	UNCQVRBWJWWJBF-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	in-vitro
c1ccc(C2=NCCO2)cc1	2046049	ZXTHWIZHGLNEPG-UHFFFAOYSA-N	147.177	1.463	0	50	ADAA	in-vitro
COc1cc(F)ccc1CN	2528606	OUYQGZMPYJPPER-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
CCC(=O)c1cccc(N)c1	2570519	CGXJUBDTCAAXAY-UHFFFAOYSA-N	149.193	1.862	0	50	ADAA	in-vitro
CN1CCC(C2CCNCC2)CC1	4312778	UKWJATKQEKITFM-UHFFFAOYSA-N	182.311	1.328	0	50	ADAA	in-vitro
C[C@@H]1CC=CC[C@@H]1CO	4528598	FNCRYRFSEYFWQZ-HTQZYQBOSA-N	126.199	1.581	0	50	ADAA	
CCc1ccncc1C	8294966	NJQZTGGQYUUYKS-UHFFFAOYSA-N	121.183	1.952	0	50	ADAA	
O=C(Nc1ccon1)c1cccs1	13745830	OXKYKDKUGTYDPG-UHFFFAOYSA-N	194.215	1.988	0	50	ADAA	
COC(=O)CNc1ccccc1F	20052505	MUNRWEUXGOKCEN-UHFFFAOYSA-N	183.182	1.411	0	50	ADAA	
O=C1CCCc2c1cnc1ccnn21	36466750	CVHQKQLTGHGAFN-UHFFFAOYSA-N	187.202	1.248	0	50	ADAA	
O=Cc1ccc(N2CCCC2)nc1F	39961314	PGLUHADCVQGJMP-UHFFFAOYSA-N	194.209	1.633	0	50	ADAA	in-vitro
CN1C[C@](C)(N(C)C)CCC=CC1=O	43214855	ZMGOZJZCIKBNLJ-LLVKDONJSA-N	196.294	1.115	0	50	ADAA	
C[C@H]1CCCC[C@]1(O)CCCO	43762875	CWIYSBHFFPABAG-UWVGGRQHSA-N	172.268	1.700	0	50	ADAA	
COC(=O)N1C=CC=C[C@@H]2C[C@H]21	45070067	YDIQNQNPKCPAJN-HTQZYQBOSA-N	165.192	1.527	0	50	ADAA	
Cc1nccnc1C(F)(F)F	49581120	VUPRXJGQBKPZNW-UHFFFAOYSA-N	162.114	1.804	0	50	ADAA	
c1nc(COC[C@H]2CCNC2)cs1	51888123	WXDLOWXXTGAVSQ-QMMMGPOBSA-N	198.291	1.269	0	50	ADAA	
CCCc1cc(=O)n2ccccc2n1	55104389	KJOCQWLVPVBPGJ-UHFFFAOYSA-N	188.230	1.647	0	50	ADAA	
Cc1cccc(N2CCCC2)n1	116409615	PGRMFTSBMKAGJM-UHFFFAOYSA-N	162.236	1.990	0	50	ADAA	
Cc1cnc(N)c(C)c1C	147584853	SJVSGHLEQDJCTR-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	
O=C(O)c1cc(C(F)F)on1	212143739	KZIBZKQKQUTVFS-UHFFFAOYSA-N	163.079	1.310	0	50	ADAA	
CC(C)C1(CO)CCNCC1	215101535	JSIAQGKTZFKOLO-UHFFFAOYSA-N	157.257	1.005	0	50	ADAA	
Nc1cnc2c(C(=O)O)cccc2c1	215773227	VJDHULZQCXAVBN-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
C[C@H]1C[C@H](C(=O)O)C[C@@H](C)O1	238854914	PMKAHDGEZAFUAW-KVSKUHBBSA-N	158.197	1.275	0	50	ADAA	
CN(C(=O)OC(C)(C)C)C1CC(=O)C1	257858070	NZOCATWNHWABFY-UHFFFAOYSA-N	199.250	1.585	0	50	ADAA	
CCOC(=O)C[C@@H]1CCNC1(C)C	260018176	HSBZNIIPCBHBML-QMMMGPOBSA-N	185.267	1.328	0	50	ADAA	
CNC(=O)C[C@H](C)c1ccncc1	306297641	XGPHIZBMAUZVKG-QMMMGPOBSA-N	178.235	1.321	0	50	ADAA	
C=CC(=O)N(CC)Cc1ccoc1	521396826	VYFPHOHUYNCXPY-UHFFFAOYSA-N	179.219	1.814	0	50	ADAA	
Clc1cncc(-c2ncccn2)n1	715818100	XXUOJBZPEKWJOR-UHFFFAOYSA-N	192.609	1.587	0	50	ADAA	
CS[C@H]1CNC2(CCC2)C1	1857783096	OYEHYVLCULHSDS-SSDOTTSWSA-N	157.282	1.634	0	50	ADAA	
OCCn1ccnc1C1CCCC1	1875246348	MWTAMGMRXAUPNV-UHFFFAOYSA-N	180.251	1.533	0	50	ADAA	
O=C(O)c1ccsc1	158755	YNVOMSDITJMNET-UHFFFAOYSA-N	128.152	1.446	0	50	ADAA	
Cc1ccccc1N[C@@H](C)C(=O)O	390056	DLAWSMCMCKJYCA-QMMMGPOBSA-N	179.219	1.880	0	50	ADAA	
CN1CCC[C@H]1c1cccnc1	391812	SNICXCGAKADSCV-JTQLQIEISA-N	162.236	1.848	0	50	ADAA	endogenous,fda
CNC(=O)Nc1ccc(OC)cc1	396345	OGKWRWBQAFIIQZ-UHFFFAOYSA-N	180.207	1.447	0	50	ADAA	
Cc1cccc(O[C@@H](C)C(=O)O)c1	1459066	NVECNFGARHPBLU-QMMMGPOBSA-N	180.203	1.847	0	50	ADAA	in-vitro
CCN(CC)C1CCC(N)CC1	1602261	ZFWPGRUTHAZDBK-UHFFFAOYSA-N	170.300	1.598	0	50	ADAA	in-vitro
O=C(O)COc1ccc(F)cc1F	1706137	XNQGDQMMYURPJK-UHFFFAOYSA-N	188.129	1.428	0	50	ADAA	in-vitro
CN(C)c1ccc(F)cc1	2522839	YJEHCGOJNJUOII-UHFFFAOYSA-N	139.173	1.892	0	50	ADAA	in-vitro
O=C1N[C@H]2C3C[C@@H]4C[C@H](C3)CC2(C4)O1	3123107	ZGVFSOAMOWPNOB-FNPGPVBOSA-N	193.246	1.674	0	50	ADAA	
C1CCCNCC1	3636476	ZSIQJIWKELUFRJ-UHFFFAOYSA-N	99.177	1.150	0	50	ADAA	in-vitro
NC(=S)c1ccc2c(c1)OCCO2	4284581	IVHHEZXXQRXOCK-UHFFFAOYSA-N	195.243	1.092	0	50	ADAA	in-vitro
NCCOCc1ccc(Cl)cc1	6241923	PAYJTSGVVHLHRQ-UHFFFAOYSA-N	185.654	1.815	0	50	ADAA	in-vitro
CNC(=O)c1ccc(F)cc1F	16648546	XNBLEAGPKPYTCT-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	
Cc1ccc(N2CCN[C@@H](C)C2)cc1	16944677	NUVOURRQFIQWTK-NSHDSACASA-N	190.290	1.793	0	50	ADAA	
CCC[C@@H]1C=CCN1	19093043	AOTYBMVEFSQQPM-SSDOTTSWSA-N	111.188	1.315	0	50	ADAA	in-vitro
C/C=C/CN[C@@H](C)CC	29865957	VMAILCDGIOCXSV-JQTRYQTASA-N	127.231	1.951	0	50	ADAA	
O=Cc1c(F)cnc(F)c1F	33369614	WKAJBRZTHRZEAU-UHFFFAOYSA-N	161.082	1.311	0	50	ADAA	
NCc1cccc(Cl)n1	37594046	MYXAPCZSRSQZHM-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
Cc1c(F)cccc1C(N)=O	39712953	YWOKYZJJNQBVFT-UHFFFAOYSA-N	153.156	1.233	0	50	ADAA	
COCc1ccnc(Cl)c1	52721930	SOCKWBQOABZEAT-UHFFFAOYSA-N	157.600	1.881	0	50	ADAA	in-vitro
C[C@@H]1Oc2c(F)cccc2NC1=O	62520108	SAPYXLJRKMNQGG-YFKPBYRVSA-N	181.166	1.545	0	50	ADAA	
COC[C@@]1(CC(C)C)CCCN1	86526500	SBXBRCVSNVCLJU-JTQLQIEISA-N	171.284	1.801	0	50	ADAA	in-vitro
C1=C[C@H]2CC[C@H]1C2	100017620	JFNLZVQOOSMTJK-BQBZGAKWSA-N	94.157	1.973	0	50	ADAA	
CC1=C(C)[N+](=O)C(C)(C)[C@H](C)N1O	136851721	XZKISPSGJSYORA-QMMMGPOBSA-N	185.247	1.889	0	50	ADAA	
N[C@@H]1CC[C@@H]1C1CCC1	161660944	FCDCYVAHYWSBAR-HTQZYQBOSA-N	125.215	1.524	0	50	ADAA	in-vitro
N[C@@]12CCCC[C@@H]1C2	211961019	UDJSTQSIBVOCMJ-RNFRBKRXSA-N	111.188	1.278	0	50	ADAA	in-vitro
OC[C@@H]1CCC[C@@H](C(F)(F)F)N1	215085803	PUEGOKLWMVVZFX-WDSKDSINSA-N	183.173	1.052	0	50	ADAA	in-vitro
COc1ccc(C=O)cc1S	215180369	PHEBAUNEFRQSQA-UHFFFAOYSA-N	168.217	1.796	0	50	ADAA	
O=C1Nc2ncccc2C12CCCC2	224178601	OEIJFYJADJFLCI-UHFFFAOYSA-N	188.230	1.846	0	50	ADAA	
C[C@H]1CCC[C@@H](C)[C@@H]1O	238449375	MOISVRZIQDQVPF-JIGDXULJSA-N	128.215	1.803	0	50	ADAA	in-vitro
C[C@H]1CCC2(CCC2)CN1	238490449	PQKUJITUKSMHBC-QMMMGPOBSA-N	139.242	1.929	0	50	ADAA	
CC(=O)O[C@@H]1CC[C@H]2CCCN[C@H]2C1	239432907	WVVILWUFQOWLQE-MXWKQRLJSA-N	197.278	1.470	0	50	ADAA	
C[C@@H](CN1CCCC[C@H]1C)C(=O)O	242722886	XYBWCTWNHKLUSM-DTWKUNHWSA-N	185.267	1.582	0	50	ADAA	
C=CC(=O)N[C@H](C)c1ccns1	585124800	SJDXRDTXASGNCZ-ZCFIWIBFSA-N	182.248	1.506	0	50	ADAA	
CCCN(C)c1cc(N)c(N)cn1	669383040	VHJRMSKLPQXEKN-UHFFFAOYSA-N	180.255	1.092	0	50	ADAA	
CC/C(=C/C(=O)OC)c1cnn(C)c1	757192205	OLYLZKLCSPLXLG-YVMONPNESA-N	194.234	1.387	0	50	ADAA	
CNC(=O)c1ccc(F)cc1OC	1865970856	PJIJHIJPVNBDIR-UHFFFAOYSA-N	183.182	1.194	0	50	ADAA	
COc1cccc(NC(N)=O)c1	160906	WDHPVLQWHRHMEY-UHFFFAOYSA-N	166.180	1.186	0	50	ADAA	in-vitro
CC(C)n1cc(C(=O)O)cn1	279972	VGEBYDKBJHWBGS-UHFFFAOYSA-N	154.169	1.162	0	50	ADAA	in-vitro
COc1cccc(CCO)c1	391186	UPPGEJSCUZMCMW-UHFFFAOYSA-N	152.193	1.230	0	50	ADAA	in-vitro
COC(=O)[C@H]1C[C@@H]2C=C[C@@]1(OC)CC2	1320178	DFEJFZWTBMJTQN-FXPVBKGRSA-N	196.246	1.531	0	50	ADAA	
CNCCc1ccc(O)cc1	1529432	AXVZFRBSCNEKPQ-UHFFFAOYSA-N	151.209	1.154	0	50	ADAA	endogenous,in-man
COC(=O)c1[nH]cc2ccccc12	1565217	DFJSYGHFZLYJGA-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	
CN(C)CCc1ccccc1	1577051	TXOFSCODFRHERQ-UHFFFAOYSA-N	149.237	1.791	0	50	ADAA	in-vitro
CCc1ccc(P(=O)(O)O)cc1	1870282	CRPRCSYCZWFVED-UHFFFAOYSA-N	186.147	1.052	0	50	ADAA	
O=C1C=C(OCc2ccccc2)CN1	2473866	FIPLVTFTJOOADU-UHFFFAOYSA-N	189.214	1.217	0	50	ADAA	
O=C1CCc2ccc(O)cc2N1	3957997	LKLSFDWYIBUGNT-UHFFFAOYSA-N	163.176	1.277	0	50	ADAA	in-vitro
O=C(Nc1ccccc1)[C@@H]1CCCN1	4313167	NRXYBKZDRCXDOD-JTQLQIEISA-N	190.246	1.377	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1C[C@H](C)O[C@@H](C)O1	4976154	PHMNXPYGVPEQSJ-ARDNSNSESA-N	174.196	1.047	0	50	ADAA	in-vitro
COCCOc1ccc(C(=O)O)cc1	6678452	YBICPDGCVIUHNA-UHFFFAOYSA-N	196.202	1.410	0	50	ADAA	in-vitro
C[C@@H]1C[C@@H](C)CN(CC(=O)O)C1	11798099	WCQUMQKXPXSKSM-HTQZYQBOSA-N	171.240	1.049	0	50	ADAA	
Cc1ccccc1O[C@@H](C)C(N)=O	12979356	ZFLRLHTVCSZKID-QMMMGPOBSA-N	179.219	1.248	0	50	ADAA	
O=Cc1ccc(Cl)c(O)c1	13386179	UJAFGNAOINNEKQ-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
CNC(=O)COc1ccc(C)c(C)c1	14401832	NZMXVXSZELICGU-UHFFFAOYSA-N	193.246	1.428	0	50	ADAA	
NC(=O)c1ccc(-c2cccnc2)nc1	15780548	SWRNFHIFFNQMTR-UHFFFAOYSA-N	199.213	1.243	0	50	ADAA	
CCOC(=O)[C@H]1CC(C)(C)CC1=O	36372621	IPFUOZICZJYWLT-ZETCQYMHSA-N	184.235	1.555	0	50	ADAA	
OCC12CCC(CO)(CC1)CC2	39427388	DLBHMXBDKPROEG-UHFFFAOYSA-N	170.252	1.312	0	50	ADAA	
COC(=O)c1cc(C=O)ccc1F	66323419	PMWMARHAHYBCLQ-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
C[C@H]1NC(=O)C[C@H]1c1ccccc1	71773661	ZIZRQVWVGIHEIC-PSASIEDQSA-N	175.231	1.679	0	50	ADAA	
C[C@@H]1O[C@H](C)Cc2nc(N)sc21	116323410	UFYIWZHJBCLUKF-UHNVWZDZSA-N	184.264	1.748	0	50	ADAA	
OCC(F)(F)c1ccc(F)cc1	142871790	XGRLFKUJAPXWHO-UHFFFAOYSA-N	176.137	1.910	0	50	ADAA	
O=C1CC[C@@H](C(F)(F)F)CCN1	166815621	GAHPKOPLKIHIOG-RXMQYKEDSA-N	181.157	1.465	0	50	ADAA	
CC1(C)C(=O)N[C@H]1c1ccncc1	169158328	KYLMCPQKMNYJGT-QMMMGPOBSA-N	176.219	1.279	0	50	ADAA	in-vitro
COC(=O)c1sc(N)cc1C1CC1	215979213	BFANQMDXOAIVJI-UHFFFAOYSA-N	197.259	1.994	0	50	ADAA	
CC1(C)[C@H](O)[C@H]2CCCO[C@H]21	216330317	OGUSPLVPTTWVRC-BWZBUEFSSA-N	156.225	1.182	0	50	ADAA	in-vitro
COc1cc(N)nc(C(F)(F)F)c1	238383158	ZXCIWDWXWOPGAG-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
C[C@H]1CCC[C@@H](C)[C@]12NC(=O)NC2=O	242750504	ZOYJOBRRNSPAGZ-MTBHXBHISA-N	196.250	1.021	0	50	ADAA	
C1[C@H]2[C@@H]3[C@H]4O[C@@H]5[C@@H]6[C@@H]4[C@H]2[C@H]6[C@@H]1[C@@H]53	245227140	BTLTVYGUMREMCE-YTWCHJHDSA-N	160.216	1.142	0	50	ADAA	
CC(C)Cc1coc(N)n1	258558450	QFBSBIVHMSQFSO-UHFFFAOYSA-N	140.186	1.455	0	50	ADAA	
C[C@@H]1CNC[C@@H](CC(F)(F)F)O1	521398703	LKNGDDDLOGXMQE-PHDIDXHHSA-N	183.173	1.316	0	50	ADAA	
CCC[C@H](N)[C@]1(O)CCS[C@@H]1C	958527738	GAYRICAXEMTGSO-VGMNWLOBSA-N	189.324	1.370	0	50	ADAA	
FC[C@H]1CNC[C@H](CF)C1	1775956018	HMBFLDRPKSDBLN-BQBZGAKWSA-N	149.184	1.151	0	50	ADAA	
N[C@H]1[C@@H]2c3cc(Cl)ccc3C[C@H]21	1857779924	AAGRQXJFCBQLKM-OPRDCNLKSA-N	179.650	1.937	0	50	ADAA	
CC1(C)CCO[C@@H](CCN)C1	1857784761	FOWKKCJQQVNEIL-QMMMGPOBSA-N	157.257	1.540	0	50	ADAA	
Cn1nc(-c2ccccc2)cc1N	95216	KCYRMURRLLYLPU-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
CCOC(=O)CNc1ccc(F)cc1	103752	GRCDHRQVZPLOIP-UHFFFAOYSA-N	197.209	1.801	0	50	ADAA	in-vitro
OCC[C@@H](O)c1ccccc1	391874	RRVFYOSEKOTFOG-SECBINFHSA-N	152.193	1.102	0	50	ADAA	in-vitro
CC(=O)O[C@H](C)CC(C)C	1555621	CPIVYSAVIPTCCX-SSDOTTSWSA-N	144.214	1.984	0	50	ADAA	
Clc1nccc2n[nH]nc12	1723931	RUTXJCPJDJUCDS-UHFFFAOYSA-N	154.560	1.006	0	50	ADAA	in-vitro
CC/C=C/CCOC=O	2010172	XJHQVZQZUGLZLS-ONEGZZNKSA-N	128.171	1.516	0	50	ADAA	
O=Cc1ccc2c(c1)OCCCO2	4277272	LCSVYSVGXQQHSI-UHFFFAOYSA-N	178.187	1.660	0	50	ADAA	in-vitro
CCC[C@H](C)C(=O)OC	5225143	ZTULNMNIVVMLIU-LURJTMIESA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
O=c1[nH]cc(F)cc1Br	8698129	UPHUCWCSEZGVJO-UHFFFAOYSA-N	191.987	1.277	0	50	ADAA	in-vitro
O=Cc1csc(Br)n1	8698446	MNQVIZWWCRPZOK-UHFFFAOYSA-N	192.037	1.718	0	50	ADAA	in-vitro
COc1ccc(N)c(OC)c1F	16159470	VAILCKGWMRWFBD-UHFFFAOYSA-N	171.171	1.425	0	50	ADAA	in-vitro
CNCc1nc2c(C)cccc2[nH]1	19088568	VEPJFOVPRVBOLW-UHFFFAOYSA-N	175.235	1.591	0	50	ADAA	in-vitro
C[C@H](N)c1cn2ccccc2n1	19765376	JFYSCZFFBRGSBA-ZETCQYMHSA-N	161.208	1.354	0	50	ADAA	in-vitro
O=C(O)CCc1c[nH]c2ncccc12	35569609	WLPGVYXGFDIWMN-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	in-vitro
O=c1oc2ccccc2nc1Cl	38220642	FLFBJLVWUWOFTE-UHFFFAOYSA-N	181.578	1.841	0	50	ADAA	in-vitro
NC1(CNC(=S)S)CCCC1	45068198	GGDQHHXSZCZUHY-UHFFFAOYSA-N	190.337	1.062	0	50	ADAA	
COc1cnc(OC)c2[nH]ccc12	45328692	XQAVWTMXLIRALT-UHFFFAOYSA-N	178.191	1.580	0	50	ADAA	in-vitro
COC(=O)C1=C[C@H]2CC[C@H]1C2	100238212	VYHVHWVKRQHORF-BQBZGAKWSA-N	152.193	1.516	0	50	ADAA	
NCC[C@H]1CCCCC12OCCO2	225949005	GNWNLEUMWKOIGI-SECBINFHSA-N	185.267	1.269	0	50	ADAA	
C[C@H](C(=O)O)C(C)(F)F	238856015	UPSSYIZYZMXRTP-GSVOUGTGSA-N	138.113	1.362	0	50	ADAA	
OC[C@@H]1CCCN1[C@H]1C[C@H]2CC[C@H]1C2	299872760	GNCLPIVJXUTHIQ-BJDJZHNGSA-N	195.306	1.632	0	50	ADAA	
N[C@@H]1CC[C@@H](C(=O)O)c2ccccc21	1535322207	QWAWNXYCFINNQQ-NXEZZACHSA-N	191.230	1.648	0	50	ADAA	
CP(C)(=O)c1cncc(C=O)c1	1875389876	DMCSMMPTQSNESP-UHFFFAOYSA-N	183.147	1.142	0	50	ADAA	
COc1cc2c(cc1OC)C(=O)CC2	164394	IHMQOBPGHZFGLC-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	biogenic,in-vitro
COc1cccc(OC)c1CN	167032	XEKGMBAKVJAVAZ-UHFFFAOYSA-N	167.208	1.163	0	50	ADAA	in-vitro
Cc1ccc(Cl)cc1-n1cnnn1	207927	JEGWOORYNSFOPC-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	
CNC[C@@H]1OCCc2ccccc21	290140	QRTWLBGCEOIIBF-NSHDSACASA-N	177.247	1.520	0	50	ADAA	biogenic,in-vitro
CCn1c(Cl)cnc1C	389533	RHQYMLWGPGEEOU-UHFFFAOYSA-N	144.605	1.865	0	50	ADAA	in-vitro
Nc1cc(N)cc(Cl)c1	398782	VZNUCJOYPXKLTA-UHFFFAOYSA-N	142.589	1.504	0	50	ADAA	in-vitro
CC(=O)c1cccn1C	1561741	NZFLWVDXYUGFAV-UHFFFAOYSA-N	123.155	1.228	0	50	ADAA	endogenous,in-man
CCc1cccc(O)c1	1648289	HMNKTRSOROOSPP-UHFFFAOYSA-N	122.167	1.955	0	50	ADAA	biogenic,in-man
CCOC(=O)C[C@H](C)CC(=O)O	2555262	KAOCDZQOVPLMID-ZCFIWIBFSA-N	174.196	1.050	0	50	ADAA	
O=S1(=O)CC[C@H]2CC=CC[C@@H]21	3866032	NTHADLFTOIMHGB-SFYZADRCSA-N	172.249	1.140	0	50	ADAA	
O=Cc1cc(=O)n2c3c(cccc13)CC2	4745346	HNUQGIITEMYKQH-UHFFFAOYSA-N	199.209	1.370	0	50	ADAA	
CN(C)C(=O)COc1ccccc1	5912360	WCDFAJWLZDYRRF-UHFFFAOYSA-N	179.219	1.154	0	50	ADAA	
Cc1ccc(C=O)n1-c1cccnc1	9261681	BKCNYESURGGJKM-UHFFFAOYSA-N	186.214	1.993	0	50	ADAA	in-vitro
CC[C@H](CN)n1cc(Cl)cn1	12398199	NBLKYAFDSSHUCM-SSDOTTSWSA-N	173.647	1.446	0	50	ADAA	
Nc1c[nH]c2cnccc12	26059903	MTAGMTOPEMBFJT-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	
CCOC(=O)c1cc2cccnc2[nH]1	33414756	CBIVEMGUNRNUEB-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CCNc1cnccc1N	35784042	RUFZKKRVKYJHJM-UHFFFAOYSA-N	137.186	1.096	0	50	ADAA	
Cc1cc(Cl)ncc1C(=O)O	66322848	ZCLFIXIHOWGYDY-UHFFFAOYSA-N	171.583	1.742	0	50	ADAA	in-vitro
Cc1nc(Cl)cc(C=O)n1	91301423	WRFKYSPBAWAJLX-UHFFFAOYSA-N	156.572	1.251	0	50	ADAA	in-vitro
Cc1cccc2c1[C@H](O)CC2	96024121	ULLMCWIDKZMYBU-SECBINFHSA-N	148.205	1.975	0	50	ADAA	in-vitro
OC1=CCSCC1	136442617	SIRNYXNYIOMGJY-UHFFFAOYSA-N	116.185	1.565	0	50	ADAA	
COc1cccc2c1CC[C@@H](O)C2	139450279	CQLUQVLUGVECGE-SECBINFHSA-N	178.231	1.545	0	50	ADAA	
C[C@@H]1CCCCN1C[C@H]1CCCN1	228785631	PTXZNJRXJUNLBS-GHMZBOCLSA-N	182.311	1.613	0	50	ADAA	in-vitro
O=C(NC1C[C@H]2C[C@@H]2C1)N1CC(F)C1	335138945	OSYLNPTUBNRBKB-RNFRBKRXSA-N	198.241	1.148	0	50	ADAA	
O=C(O)[C@H]1CCC2(CCC2)OC1	1772715925	AJLQZDZMUZAACI-ZETCQYMHSA-N	170.208	1.420	0	50	ADAA	
COc1ccccc1NC(=O)N(C)C	395165	VGBBRJWFGAEXFB-UHFFFAOYSA-N	194.234	1.789	0	50	ADAA	
O=C1NC23CCCCC12CCCC3	1721828	VGMIKUAJJWNLSU-UHFFFAOYSA-N	179.263	1.989	0	50	ADAA	
COc1ccc(OC)c(C(N)=S)c1	2390820	XQBSOMICYVLAMS-UHFFFAOYSA-N	197.259	1.338	0	50	ADAA	in-vitro
COC(=O)CCCCCOC(C)=O	2572230	MFIRVMDIUPRJDB-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	in-vitro
CCCC(=O)Nc1nccs1	3131573	WMTBSFLGTUVUTO-UHFFFAOYSA-N	170.237	1.882	0	50	ADAA	
C[C@H](Oc1cccc(C=O)c1)C(=O)O	3882262	RQNVJMDOWVHJHD-ZETCQYMHSA-N	194.186	1.351	0	50	ADAA	in-vitro
Cc1cc(-c2nnco2)ccc1N	19512254	NILODKYHYUPDSB-UHFFFAOYSA-N	175.191	1.627	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@]1(F)c1ccccc1	21989313	ULOVTWLQHAOUKT-WPRPVWTQSA-N	180.178	1.956	0	50	ADAA	in-vitro
Cc1nc(Cl)c(C=O)c(Cl)n1	25492583	DOMBYPXLCGLBRD-UHFFFAOYSA-N	191.017	1.904	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)NCC2	26894128	DPRMKYPHVPDUIH-UHFFFAOYSA-N	179.219	1.672	0	50	ADAA	in-vitro
O=c1[nH]cnc2c(F)cccc12	26894415	SMHLOFQPJIEWSB-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
N[C@H]1C[C@@H]1c1ccc(O)cc1	32169160	HADIWKXZWHXEDX-BDAKNGLRSA-N	149.193	1.207	0	50	ADAA	
COc1cccc(OC)c1[C@H](C)N	34256852	LXTFHNHLQMVBTK-ZETCQYMHSA-N	181.235	1.724	0	50	ADAA	
O=Cc1cc2cccnc2[nH]1	34924683	ATTNRYFIYJHUOG-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
Fc1ccccc1[C@@H]1CNCCN1	38541310	JMLSZQAVDKFFCE-JTQLQIEISA-N	180.226	1.060	0	50	ADAA	
Cc1cnc(CN)c(C)c1Cl	82855336	DBMIWJJRZPPXTM-UHFFFAOYSA-N	170.643	1.811	0	50	ADAA	
Cc1cc(F)c(C(=O)O)cc1O	85224641	HHMKFYPHQRSEPC-UHFFFAOYSA-N	170.139	1.538	0	50	ADAA	in-vitro
Cc1ccc(N)s1	100049249	FFFZTUUENXGQNL-UHFFFAOYSA-N	113.185	1.639	0	50	ADAA	in-vitro
COC(=O)N1[C@@]2(C)CC=CC[C@]12C	101042696	IWKJIWHCTAWWLX-UWVGGRQHSA-N	181.235	1.936	0	50	ADAA	
OC=C1C=CC=C1	111418793	XZXUQPBJGOLSKA-UHFFFAOYSA-N	94.113	1.554	0	50	ADAA	
CCOC(=O)[C@H](C)C1CCC(=O)CC1	115446986	RRUJMJLHOSVNCM-MRVPVSSYSA-N	198.262	1.945	0	50	ADAA	
COC(=O)[C@@H]1CNCC12CCCCC2	126180774	RUNXDXJEEAACRR-VIFPVBQESA-N	197.278	1.329	0	50	ADAA	
COC(=O)[C@@H](CF)c1ccccc1	261179650	IZZGFHILVLGABS-VIFPVBQESA-N	182.194	1.913	0	50	ADAA	
CC1(C)C(=O)C[C@@H]2C[C@@H]2C1=O	261493908	LTDAJLUBCHLYMI-WDSKDSINSA-N	152.193	1.191	0	50	ADAA	
CCOC(=O)C1CCC(=O)CC1	388458	ZXYAWONOWHSQRU-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
Oc1c(F)cc(F)cc1F	389659	QQFWMPUXPLBWTG-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	in-vitro
Cc1ccccc1NC(=O)CN(C)C	393023	LMGPVBWLTSZEBK-UHFFFAOYSA-N	192.262	1.495	0	50	ADAA	
O=C(O)c1ccc(F)cc1O	404178	TTZOLDXHOCCNMF-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
N[C@H](CCCc1ccccc1)C(=O)O	1664333	XOQZTHUXZWQXOK-SNVBAGLBSA-N	193.246	1.421	0	50	ADAA	in-vitro
Clc1nc(Cl)nc(Cl)n1	1666824	MGNCLNQXLYJVJD-UHFFFAOYSA-N	184.413	1.832	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)C(=O)O)cc1	2567159	RZRRCPHBUKHOEY-QMMMGPOBSA-N	165.192	1.079	0	50	ADAA	in-vivo
COCCCN[C@@H]1CC[C@@H](C)C1	2897645	SVNNXHGXKCUURQ-NXEZZACHSA-N	171.284	1.801	0	50	ADAA	
CCNC(=O)c1cccc(F)c1	4143960	ZXIUYDIGMJOZNW-UHFFFAOYSA-N	167.183	1.575	0	50	ADAA	in-vitro
Cc1occc1C=O	4208885	WBFUBNWKSDINIX-UHFFFAOYSA-N	110.112	1.401	0	50	ADAA	in-vitro
CN(C)C(=O)Cc1ccccc1	4599135	FHVMATOIMUHQRC-UHFFFAOYSA-N	163.220	1.317	0	50	ADAA	in-vitro
N[C@H]1COC2(CCCC2)C1	12343533	LTYSMVXAJZQBNP-SSDOTTSWSA-N	141.214	1.047	0	50	ADAA	in-vitro
O=Cc1ccc(Cn2cccn2)cc1	12370536	FAURNROAEFQBHX-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
Sc1nnc(Cc2cccs2)[nH]1	12505179	OPRCHHIZLFWMPW-UHFFFAOYSA-N	197.288	1.746	0	50	ADAA	
OCCCNCc1cccs1	17744290	UMXYLSPIQWLOEJ-UHFFFAOYSA-N	171.265	1.220	0	50	ADAA	
C[C@@H]1NCCc2ccccc21	19624599	QPILYVQSKNWRDD-QMMMGPOBSA-N	147.221	1.893	0	50	ADAA	biogenic,in-vitro
CN[C@H](C)Cc1ccc(O)c(OC)c1	33902545	UVDWYWYWOMOEFX-MRVPVSSYSA-N	195.262	1.551	0	50	ADAA	in-vitro
NCc1cc(Cl)cs1	62709807	UDLPZWJCNIRBJZ-UHFFFAOYSA-N	147.630	1.860	0	50	ADAA	in-vitro
O=C(O)c1ccc([C@H]2CCCN2)cc1	72201613	AVXHPPWBIQGVBK-SNVBAGLBSA-N	191.230	1.809	0	50	ADAA	
O=C(O)[C@H]1CNC[C@@H]1c1cccs1	79036792	DZRMEYBMQAOZAY-BQBZGAKWSA-N	197.259	1.136	0	50	ADAA	
O=Cc1cc(Cl)c(O)cc1F	82399252	CHTPIXIKKYXDEA-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCC(=O)[C@@H](C)C1	196943660	DDHAFUJAOUJTNS-NKWVEPMBSA-N	170.208	1.165	0	50	ADAA	
O=C1NCC[C@H]1Oc1ccccc1F	336126456	XKOGECWYDWGLIY-SECBINFHSA-N	195.193	1.093	0	50	ADAA	
COC(=O)Cc1noc2ccccc12	167535	VKNXYAQLRDOEFK-UHFFFAOYSA-N	191.186	1.543	0	50	ADAA	in-vitro
CCC(=O)c1c(C)nn(C)c1C	295019	XYCNZUWSRXFCSZ-UHFFFAOYSA-N	166.224	1.630	0	50	ADAA	in-vitro
CCc1nc(N)nc(Cl)c1C	336501	CNAUOLOEXNQHFL-UHFFFAOYSA-N	171.631	1.583	0	50	ADAA	
C[C@@H](O)COCc1ccccc1	394065	KJBPYIUAQLPHJG-SECBINFHSA-N	166.220	1.584	0	50	ADAA	in-vitro
COC(=O)c1sc(C)c(C)c1N	395956	IRHWFQBHNJAQEX-UHFFFAOYSA-N	185.248	1.734	0	50	ADAA	
COC(=O)c1ccccc1OC	409176	PFYHAAAQPNMZHO-UHFFFAOYSA-N	166.176	1.482	0	50	ADAA	endogenous,in-man
CC(=O)Oc1ccc(C)cc1	409286	CDJJKTLOZJAGIZ-UHFFFAOYSA-N	150.177	1.920	0	50	ADAA	endogenous,in-man
CCNC(C)(C)C	2522793	XQOIBQBPAXOVGP-UHFFFAOYSA-N	101.193	1.394	0	50	ADAA	in-vitro
CN1CCN(c2cccc(N)c2)C1=O	2559711	BKKKYVAWUMMSGU-UHFFFAOYSA-N	191.234	1.141	0	50	ADAA	in-vitro
CCOc1cc(C=O)ccc1O	2567934	CBOQJANXLMLOSS-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	endogenous,in-man
CC[C@@H](C(=O)O)[C@@H](CC)C(=O)O	5925868	KJXMXCRSMLOXBM-PHDIDXHHSA-N	174.196	1.208	0	50	ADAA	
CNCc1ccc2[nH]cnc2c1	12370313	MPAIZHGFGBOOQJ-UHFFFAOYSA-N	161.208	1.282	0	50	ADAA	
Cn1cc(CNC2CCCCC2)cn1	13331528	YKDPKWZHTBLCTR-UHFFFAOYSA-N	193.294	1.842	0	50	ADAA	
CCC1(CC)CNCCO1	19091048	LASBQIGGDYZBRE-UHFFFAOYSA-N	143.230	1.165	0	50	ADAA	in-vitro
Cc1ccc(F)cc1NC(=O)[C@H](C)N	19093209	LRLANKZFVCBTMO-ZETCQYMHSA-N	196.225	1.420	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](N)c1ccccc1	19868850	VWKGPFHYXWGWEI-VIFPVBQESA-N	179.219	1.250	0	50	ADAA	in-vitro
Cc1c(N)cccc1C(=O)NC1CC1	20194312	PMDLPAQUOBKJBI-UHFFFAOYSA-N	190.246	1.469	0	50	ADAA	
CC(C)c1nc(CO)co1	34448280	NCXGFKHNRCWGFO-UHFFFAOYSA-N	141.170	1.290	0	50	ADAA	in-vitro
NC[C@@H]1CCc2ccccc2C1	34726688	WKQAFPKAFXIRCK-SECBINFHSA-N	161.248	1.750	0	50	ADAA	in-vitro
CCN(C)C(=O)c1ccc(F)c(N)c1	35279854	BXOZIGBMPBUXQF-UHFFFAOYSA-N	196.225	1.500	0	50	ADAA	
OCC1CCC(F)(F)CC1	39088420	XJZNZSLOHZLFQP-UHFFFAOYSA-N	150.168	1.804	0	50	ADAA	in-vitro
CCOc1nc(N)cc(Cl)n1	59269086	KGVIIVRIYYSARF-UHFFFAOYSA-N	173.603	1.111	0	50	ADAA	in-vitro
Cc1ccc2nc(N)[nH]c2c1	63060535	MZZZAWDOYQWKMR-UHFFFAOYSA-N	147.181	1.454	0	50	ADAA	in-vitro
Cc1n[nH]c(-c2cnn(C(C)C)c2)n1	65376320	CYTOZLJEDKBGBL-UHFFFAOYSA-N	191.238	1.558	0	50	ADAA	
CN[C@H](C)[C@H](O)c1ccc(C)c(C)c1	71506485	AZUNPXPNKMYKDF-PWSUYJOCSA-N	193.290	1.945	0	50	ADAA	in-vitro
Cc1cncnc1[C@@H]1CCCCN1	72343714	JPDFTJFAKRXUFR-VIFPVBQESA-N	177.251	1.600	0	50	ADAA	
ON1C2CC3CC(C2)CC1C3	96024137	SFXINVPZIZMFHM-UHFFFAOYSA-N	153.225	1.639	0	50	ADAA	in-vitro
Cc1cc2[nH]c(=O)cc(C(C)C)n2n1	129035301	WFTHVVXUWGNASU-UHFFFAOYSA-N	191.234	1.454	0	50	ADAA	
Cc1cnc(OC(C)C)c(O)c1	261493810	JVZZQUQZANNPFL-UHFFFAOYSA-N	167.208	1.883	0	50	ADAA	
COC(=O)C1CC(NC2CCC2)C1	725377257	LHEKHBLHBSYUFS-UHFFFAOYSA-N	183.251	1.080	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@H]1c1cccnc1	1875388023	KAWZKXUERUWSIF-VHSXEESVSA-N	188.230	1.240	0	50	ADAA	
O=Cc1ccoc1	2040441	AZVSIHIBYRHSLB-UHFFFAOYSA-N	96.085	1.092	0	50	ADAA	in-vitro
COCCNC(=O)Nc1ccccc1	2170957	XREXLZCBBJFBOL-UHFFFAOYSA-N	194.234	1.455	0	50	ADAA	
Nc1c(F)cc(O)cc1F	2243351	YHQVBHFKCBFNEG-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	in-vitro
CCCC[C@@H](CN)C(=O)OCC	2511922	WAOJEHBDRPGNNT-QMMMGPOBSA-N	173.256	1.315	0	50	ADAA	
O=C1CCCc2cccnc21	2512985	JIAKIQWNYAZUJD-UHFFFAOYSA-N	147.177	1.601	0	50	ADAA	in-vitro
Cc1cnc(Cl)nc1N(C)C	3608528	OMPXZZNLSYCISQ-UHFFFAOYSA-N	171.631	1.504	0	50	ADAA	in-vitro
CN(C)Cc1ccc(CN)cc1	3649974	LYABQIBGTULUFB-UHFFFAOYSA-N	164.252	1.207	0	50	ADAA	
CC(=O)c1c(C)nsc1N	4218725	ZRTVPUDCMVBHEL-UHFFFAOYSA-N	156.210	1.236	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)c(F)c1F	4269245	JHPAOEXOUXURFL-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	in-vitro
O=C(O)Cc1c(F)cc(F)cc1F	4290228	NGEKZFHYZPHNKQ-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	in-vitro
Cc1nc(C=O)c(C)o1	5177592	MLYKOGIEABSYKL-UHFFFAOYSA-N	125.127	1.104	0	50	ADAA	in-vitro
CCNC(=O)/C(=C/N1CCCC1)CC	5190003	KLNORWCMJNRTSI-MDZDMXLPSA-N	196.294	1.512	0	50	ADAA	
COc1cccc(NC=O)c1	5918556	LGYVYDLYKHFUPM-UHFFFAOYSA-N	151.165	1.264	0	50	ADAA	
C[C@H](N)c1nc(-c2ccccn2)no1	6801304	HYOVNPOQTSTAQV-LURJTMIESA-N	190.206	1.151	0	50	ADAA	
c1cncc(COC2CCNCC2)c1	19089231	KTJBVZFNQRJDHL-UHFFFAOYSA-N	192.262	1.350	0	50	ADAA	in-vitro
CCc1ccc(OC)c(N)c1	32005676	GKTSEIIVLRUWJJ-UHFFFAOYSA-N	151.209	1.840	0	50	ADAA	
Cc1cc(F)cc(N)c1O	34626701	XCBLYMCBIHZTTH-UHFFFAOYSA-N	141.145	1.422	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@@H]2O[C@@H]2C1	34628436	ALEAMASTTOYSRW-GJMOJQLCSA-N	170.208	1.117	0	50	ADAA	
COc1cc2c(c(OC)c1)CC(=O)N2	36448458	YIUOAHBKKSGOOV-UHFFFAOYSA-N	193.202	1.198	0	50	ADAA	in-vitro
C[C@H]1CN[C@H](c2ccccc2)CN1	38545443	GBEIREVJIUGSDR-ONGXEEELSA-N	176.263	1.309	0	50	ADAA	
CCC[C@@H](O)C(=O)CC	39246854	FRWTZJVIDOITHW-SSDOTTSWSA-N	130.187	1.127	0	50	ADAA	
COC(=O)CC[C@@H]1CC[C@H](C)C1=O	43762414	AUYXJAJXZNZKBN-YUMQZZPRSA-N	184.235	1.555	0	50	ADAA	
CN(C)c1ccc(CCN)cc1F	44372502	NHHXNSNCLRMODO-UHFFFAOYSA-N	182.242	1.393	0	50	ADAA	
Cc1ncc(C)c(Br)n1	146064331	UUAFIRXPEOPWKI-UHFFFAOYSA-N	187.040	1.856	0	50	ADAA	
C[Si](C)(C)N1CCCC1	170155015	NQLVIKZJXFGUET-UHFFFAOYSA-N	143.306	1.917	0	50	ADAA	
OCC1=C[C@H]2C=C[C@H]1[C@@H]1C=C[C@@H]21	230111313	UQYFYDTWFAPFIG-APHKKCJPSA-N	160.216	1.523	0	50	ADAA	
CC(=O)Nc1ncnc2ccccc12	238104227	AWPFHOXCICZBEM-UHFFFAOYSA-N	187.202	1.588	0	50	ADAA	
O=C(O)c1n[nH]c2nc(Cl)ccc12	238699720	LWXPHPQEMALIIV-UHFFFAOYSA-N	197.581	1.310	0	50	ADAA	
Oc1ccc([C@H]2CCCO2)nn1	259528162	UBBUNNWDFTYJQF-SSDOTTSWSA-N	166.180	1.034	0	50	ADAA	
O/C=C/CO[C@@H]1CCCCO1	261494487	YTCZVYAMZNGATP-RYEJSQLPSA-N	158.197	1.601	0	50	ADAA	
CSCC(=O)N[C@@H]1CC[C@@H](F)C1	306286130	KGFSIDXLDYHDMS-RNFRBKRXSA-N	191.271	1.356	0	50	ADAA	
CCOC1C[C@H](C)N[C@@H](C)C1	307327160	IMTMUXALKHSDOW-YUMQZZPRSA-N	157.257	1.552	0	50	ADAA	
C[C@H]1CNC[C@@](C)(C(F)F)O1	521399156	FMBDLFMQDZFLHC-FSPLSTOPSA-N	165.183	1.019	0	50	ADAA	
CCOc1ccsc1C(=O)O	82778	FTKDCOINUAYGTC-UHFFFAOYSA-N	172.205	1.845	0	50	ADAA	in-vitro
Cc1cc(F)ccc1O	389593	GKQDDKKGDIVDAG-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	
C[C@H]1CNCCN1c1ccccc1	393936	DCRJYZGRZCZYJZ-JTQLQIEISA-N	176.263	1.485	0	50	ADAA	
CCC1(CC)COC(=O)OC1	398884	JJCRWNPMISIXJF-UHFFFAOYSA-N	158.197	1.960	0	50	ADAA	
C[C@H]1CC(=O)c2c(O)ccc(O)c21	401188	LCIMOLKNVIKCLU-YFKPBYRVSA-N	178.187	1.788	0	50	ADAA	
CC(C)(NO)C(=O)c1ccc(F)cc1	1218995	JXSCHVXEUGLZLS-UHFFFAOYSA-N	197.209	1.766	0	50	ADAA	
CCCCC[C@@H](O)CC(=O)O	2019243	NDPLAKGOSZHTPH-SSDOTTSWSA-N	160.213	1.402	0	50	ADAA	endogenous,in-man
CCOC(=O)/C=C/c1cccnc1	2577194	PIEQSBWGIODYPE-AATRIKPKSA-N	177.203	1.658	0	50	ADAA	in-vitro
CSCc1ccc(C(=O)O)o1	2619089	XGXXQCKZGHPNSE-UHFFFAOYSA-N	172.205	1.841	0	50	ADAA	in-vitro
O=C(O)c1ccc(-c2cc[nH]n2)cc1	4293906	RFJWCCHRWJSWGI-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
Cc1ccc([C@H](O)C(=O)O)cc1	5416132	SFGURAWGCAPHON-QMMMGPOBSA-N	166.176	1.113	0	50	ADAA	in-vitro
COc1cccc2[nH]nc(N)c12	8729772	JZAMRGWQDJMEJD-UHFFFAOYSA-N	163.180	1.154	0	50	ADAA	
Cc1nccn1C[C@H]1CCCNC1	13536012	ZBHMTCQCIMNPNR-JTQLQIEISA-N	179.267	1.191	0	50	ADAA	in-vitro
Cc1cccc2c(C(=O)O)[nH]nc12	14985874	BRQJRWNBYGCLDU-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
Nc1ncccc1OCC(F)(F)F	20483739	BSSPNISMQJMZBJ-UHFFFAOYSA-N	192.140	1.605	0	50	ADAA	
COC(=O)CC1CCC(=O)CC1	21994757	AEZHUDXZHNLVKG-UHFFFAOYSA-N	170.208	1.309	0	50	ADAA	in-vitro
FC(F)(F)c1cncnc1	30714846	CPCHRGFQWZMVNX-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	in-vitro
O=C1CC[C@H]2[C@@H]1CCC21OCCO1	34133561	WZVTVYUWFNFGKU-YUMQZZPRSA-N	182.219	1.119	0	50	ADAA	
Cc1cccc(N)c1CO	34537251	LOIHCAGCQVZRTR-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
COC(=O)[C@H](C)CN1CCC(C)CC1	35133604	XUKLBVAKWHENTH-SNVBAGLBSA-N	199.294	1.527	0	50	ADAA	
OCCc1c(F)cccc1F	39088777	QMJHNMSIIGRNOP-UHFFFAOYSA-N	158.147	1.500	0	50	ADAA	in-vitro
COC(=O)C1[C@@H](C)CC(=O)C[C@@H]1C	45071563	ZFTBABDQSARKFJ-BQBZGAKWSA-N	184.235	1.411	0	50	ADAA	
COC(=O)c1cccc(O)c1F	47202369	WQDFVKPILMCLCA-UHFFFAOYSA-N	170.139	1.318	0	50	ADAA	in-vitro
NC(=O)Cc1c[nH]c2ccc(F)cc12	82588540	UNTJGPYXFMTKKU-UHFFFAOYSA-N	192.193	1.335	0	50	ADAA	
CCCCC[C@](C)(CN)OC	85652768	ZRCXVJCAHXOORG-SECBINFHSA-N	159.273	1.931	0	50	ADAA	
N[C@@H]1CCc2ccc(F)c(F)c21	115344499	DAURVHMJENUGCM-SSDOTTSWSA-N	169.174	1.911	0	50	ADAA	
C[C@H]1CCN(C(C)(C)C)C[C@H]1O	147058522	TYIUEUAUKSQXAM-DTWKUNHWSA-N	171.284	1.488	0	50	ADAA	
O=C1NCCC[C@@H]1CC1CC1	157258828	VXJHGHMZDOFLQS-MRVPVSSYSA-N	153.225	1.313	0	50	ADAA	
C=CC[C@@H](N)B1OC(C)(C)C(C)(C)O1	196557024	YNNWWMFPRGLQBJ-MRVPVSSYSA-N	197.087	1.521	0	50	ADAA	
O=C1[C@@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247751565	SWXFJKCEUFAWEZ-GWKQWKOUSA-N	148.205	1.477	0	50	ADAA	
COC(=O)c1cnc2ccoc2c1	261506882	BZEFGEFKSGSJPY-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
Cc1cc(F)cc(F)c1CC(=O)O	263623373	GVPNSMRHPZTLFK-UHFFFAOYSA-N	186.157	1.900	0	50	ADAA	
CN(C)c1c(C=O)ccc(F)c1F	521399246	HFFAYSLTRYEWHV-UHFFFAOYSA-N	185.173	1.843	0	50	ADAA	
COC(=O)[C@@]12CC[C@@H](C[C@@H]1N)C2(C)C	1535648342	MGNKFSCNSGDONU-DKCNOQQISA-N	197.278	1.313	0	50	ADAA	
NNc1cccc(Cl)n1	168495	HFTSPKIAXHZROA-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
Cc1cc(N)cc(C)n1	331934	ZJXMKPARTVOUAM-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CC1=CC=C[C@H](C)C(=O)N1	336876	RSWQTXPZPPMXQB-LURJTMIESA-N	137.182	1.212	0	50	ADAA	
Cc1cc(C)ncn1	388629	LSBIUXKNVUBKRI-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	
CCOC(=O)C1CCCC1	1561949	UWSJCCUODNDXOT-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	in-vitro
O=C(O)c1ccnc2c(O)cccc12	1710266	KPTUKANGPPVLMD-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
CCCOCC	2031623	NVJUHMXYKCUMQA-UHFFFAOYSA-N	88.150	1.433	0	50	ADAA	in-vitro
Cc1cccc(NC(=S)NN)c1C	2168520	DFWYQZYTNMMADI-UHFFFAOYSA-N	195.291	1.464	0	50	ADAA	in-vitro
CC(=O)N1C(=O)OC[C@@H]1C(C)C	2562260	DDLQJZMVXVQYJT-SSDOTTSWSA-N	171.196	1.010	0	50	ADAA	
FC(F)(F)[C@H]1CCNc2ccnn21	4298650	YIPHHUWPOZZPOU-RXMQYKEDSA-N	191.156	1.802	0	50	ADAA	
OC/C=C\COCc1ccccc1	4521207	CGLJRLXTVXHOLX-PLNGDYQASA-N	178.231	1.752	0	50	ADAA	
Cc1ccc2c(c1)NC(=O)C2=O	4782841	VFJUMJDSHGVFAH-UHFFFAOYSA-N	161.160	1.130	0	50	ADAA	in-vitro
Cc1cnc(Cl)c(C)n1	12370905	BTGGHNHGPURMEO-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
Cc1cc(C)nc(CCO)c1	15781489	RXQPCTUALPFOSW-UHFFFAOYSA-N	151.209	1.233	0	50	ADAA	in-vitro
COc1c(C)cnc(CN)c1C	19093191	CNPVFVHYBKQINB-UHFFFAOYSA-N	166.224	1.166	0	50	ADAA	in-vitro
CNc1ccc(C)cn1	21505277	ASYFGSIOATXWJA-UHFFFAOYSA-N	122.171	1.432	0	50	ADAA	
Nc1cc(Cl)nc(Cl)c1N	22056660	HDNVWGXGFBVDKV-UHFFFAOYSA-N	178.022	1.553	0	50	ADAA	in-vitro
C[C@H](C(=O)O)c1ccc(C=O)cc1	22059670	IAXYHYOWEQQFMC-ZETCQYMHSA-N	178.187	1.687	0	50	ADAA	in-vitro
O=C1CCC2CC1C2	32213854	PMAXNHPFNDQMAO-UHFFFAOYSA-N	110.156	1.376	0	50	ADAA	
COc1cc(C(=O)O)c(N)cc1F	39090179	IRDKEEYUZLEIGW-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	in-vitro
CNC(=O)c1cc(Cl)ccc1F	40421444	LOXPCMYJBQYPDW-UHFFFAOYSA-N	187.601	1.839	0	50	ADAA	
CCCn1cc(Cl)cn1	41367887	UTNHOVXFLARMHW-UHFFFAOYSA-N	144.605	1.947	0	50	ADAA	
O=C(O)C(=O)c1ccccc1F	49582100	NNBNIEJYCZQNEK-UHFFFAOYSA-N	168.123	1.093	0	50	ADAA	in-vitro
OCc1cc2cc(Cl)cnc2o1	66054346	INAGFFUNFQXWLH-UHFFFAOYSA-N	183.594	1.974	0	50	ADAA	in-vitro
CN[C@@H](C)[C@H](O)c1ccc(C)c(C)c1	71506487	AZUNPXPNKMYKDF-JQWIXIFHSA-N	193.290	1.945	0	50	ADAA	in-vitro
c1ccc2c(c1)N[C@H]1CNCC[C@H]21	82319278	DWPAWEOVWCYOAE-KOLCDFICSA-N	174.247	1.558	0	50	ADAA	
CCOC(=O)c1ncc2ccccn12	85210034	YDWAMSXHNSBIGG-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
Cc1cc(O)cnc1F	90715727	ATRGNDHQLNNCNW-UHFFFAOYSA-N	127.118	1.235	0	50	ADAA	in-vitro
O=C(c1ccc(F)cc1F)N1CCC1	114299699	IZUWUKOKDKHRSJ-UHFFFAOYSA-N	197.184	1.811	0	50	ADAA	
CCOC(=O)c1ncc(C=O)s1	146133331	QIRLNDDTKZZZDT-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	
O=C(c1ccc(F)nc1)C(F)(F)F	146485193	IFFJWJHMUMGZQH-UHFFFAOYSA-N	193.099	1.966	0	50	ADAA	
O=C1NCCN1c1ccc(F)c(F)c1	169071160	GGYRSKAMOPWACC-UHFFFAOYSA-N	198.172	1.494	0	50	ADAA	
O=Cc1ccncc1OC(F)(F)F	238544343	COFPUWBBAHFINV-UHFFFAOYSA-N	191.108	1.793	0	50	ADAA	
O=Cc1cc(C2CCC2)on1	256052210	MJBZHEDJMULHPJ-UHFFFAOYSA-N	151.165	1.755	0	50	ADAA	
COC(=O)[C@@H]1c2c[nH]nc2CC[C@H]1C	260944588	OGCJIZYOKGEOOS-MUWHJKNJSA-N	194.234	1.249	0	50	ADAA	
CC(C)(O)[C@H]1CC[C@H](C(=O)O)CC1	306451284	AVMLEZXKTFPIFG-ZKCHVHJHSA-N	186.251	1.648	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2C[C@H]2CC1	307451776	SYZCVZHKNRHROQ-RNLVFQAGSA-N	154.209	1.897	0	50	ADAA	
CCC[C@]1(C)O[C@]1(CC)C(=O)OC	669383500	IAQDQYJANMDPOF-VHSXEESVSA-N	186.251	1.897	0	50	ADAA	
CC[C@H]1CCC(=O)C[C@@H]1OC	725361373	LNEWTRSPGOYSGF-CBAPKCEASA-N	156.225	1.781	0	50	ADAA	
C=CC(=O)N[C@@H]1CC[C@H]1C1CC1	1616042415	WTTHURLOPPPQQU-DTWKUNHWSA-N	165.236	1.477	0	50	ADAA	
CCCN1CCC[C@]2(CCCN2)C1=O	2356141575	HRTRBVDYDIYRER-LLVKDONJSA-N	196.294	1.141	0	50	ADAA	
O[C@@H]1CCCN(Cc2cccnc2)C1	199796	OXMGNUKXSWZDCD-LLVKDONJSA-N	192.262	1.038	0	50	ADAA	
NC1(CC(=O)O)CCCCC1	266127	JTBWDIQPPZCDHV-UHFFFAOYSA-N	157.213	1.123	0	50	ADAA	in-vitro
Cc1cc(C)[n+](C)c(C)c1	1597043	VYAXQANIOQMUHV-UHFFFAOYSA-N	136.218	1.436	0	50	ADAA	
CCC1(CC)C[C@H]1C(=O)O	1598157	VVIHKNHVJCKLQQ-LURJTMIESA-N	142.198	1.897	0	50	ADAA	in-vitro
C[C@H](O)C(F)(F)C(F)F	2018008	UPMGUZUMWYWMKI-REOHCLBHSA-N	146.083	1.268	0	50	ADAA	in-vitro
NNc1ccc(F)c(F)c1	2243112	KBSCNXDDCDSLLP-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
O=C(O)CCC1CC1	2391915	PPZZCMKWRAVJDS-UHFFFAOYSA-N	114.144	1.261	0	50	ADAA	
CCCC12COP(=O)(OC1)OC2	2560284	UQIFWHFHQUNJBT-UHFFFAOYSA-N	192.151	1.958	0	50	ADAA	
O=C([C@H]1CCCCN1)N1CCCCC1	4287477	CABZQVAPYHYSCR-SNVBAGLBSA-N	196.294	1.141	0	50	ADAA	
Cc1cn2c(CC(=O)O)csc2n1	5635009	CTNHTIHQPGDYJK-UHFFFAOYSA-N	196.231	1.331	0	50	ADAA	in-vitro
CN1C(=O)CC(=O)c2ccccc21	5719775	CLYBXZIOLFPNSX-UHFFFAOYSA-N	175.187	1.236	0	50	ADAA	in-vitro
CCOC(=O)CN1CCCCCC1	14194708	ROESXCPJJVXAQV-UHFFFAOYSA-N	185.267	1.426	0	50	ADAA	in-vitro
NCCc1ccc2[nH]ccc2c1	15424051	ALEWOQWOFUSKHR-UHFFFAOYSA-N	160.220	1.669	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)C1CCCCC1	15442063	QPIJOUZKOGIOFE-VIFPVBQESA-N	185.267	1.457	0	50	ADAA	in-vitro
CNCc1cccnc1Cl	19090963	IHVZCMZHYFPHSZ-UHFFFAOYSA-N	156.616	1.454	0	50	ADAA	in-vitro
CCOc1ccc(C=O)cn1	29865981	ROARRKDOMGZNFY-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	
COC(=O)c1ccc(O)s1	34284371	JXLNWXSFQZMWPP-UHFFFAOYSA-N	158.178	1.240	0	50	ADAA	
O=C(O)Cc1ccc(Cl)cn1	35569924	AUCKAGADUXSVKT-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	in-vitro
CC(C)NC1CCOCC1	36303729	ABKJVDAMVQXXSZ-UHFFFAOYSA-N	143.230	1.163	0	50	ADAA	in-vitro
Cc1cc(F)cc(F)n1	39116731	ZFQQJBUDQPEFRW-UHFFFAOYSA-N	129.109	1.668	0	50	ADAA	
CCOc1cccc(F)c1O	39125671	ZWBXYTVJBWQYHH-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	
OCC[C@H](CO)c1ccccc1	39258959	BVDKYMGISZDCIY-SNVBAGLBSA-N	166.220	1.145	0	50	ADAA	
CSC[C@H]1CCCNC1	43471794	XFEURNJWWUGWNL-ZETCQYMHSA-N	145.271	1.349	0	50	ADAA	in-vitro
O=c1cccc(-c2ccc(O)cc2)[nH]1	65337643	NVZPQCDELVXJIZ-UHFFFAOYSA-N	187.198	1.748	0	50	ADAA	
COc1ncc(Cl)c(O)c1OC	66054176	OOEUNQWRQZZVGE-UHFFFAOYSA-N	189.598	1.458	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc(N)c1Cl	67172927	OESMDVRQTJJYMR-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	
C[C@@]1(c2cccc(F)c2)CNCCO1	96526553	SXUIHNBSLHYUMS-NSHDSACASA-N	195.237	1.661	0	50	ADAA	
C[S@](=O)c1cccc(O)c1	113936664	NYEJOIGPFQJXFY-SNVBAGLBSA-N	156.206	1.130	0	50	ADAA	
CCCCNC1CC(C(=O)O)C1	259361229	UJKUUTJAEXGOHZ-UHFFFAOYSA-N	171.240	1.239	0	50	ADAA	
COC(=O)[C@@H]1c2c[nH]nc2CC[C@@H]1C	260944589	OGCJIZYOKGEOOS-RCOVLWMOSA-N	194.234	1.249	0	50	ADAA	
CC[C@H]1NCC[C@H]1N1CCCC1	575550699	VPNWARVBIWQBQX-NXEZZACHSA-N	168.284	1.223	0	50	ADAA	
C=CC(=O)N[C@@H]1CCC[C@@H](F)C1	952884939	UBJONXPTFGIAOO-HTQZYQBOSA-N	171.215	1.569	0	50	ADAA	
CC[C@H](N)[C@]1(O)CC(C)(C)C[C@H]1C	958528776	VCXHQRAIDLGOQF-YWVKMMECSA-N	185.311	1.911	0	50	ADAA	
CN1CCC(CO)(C(F)(F)F)CC1	1083814957	QGPZWJILANXUDZ-UHFFFAOYSA-N	197.200	1.253	0	50	ADAA	
N[C@H]1C(=O)SC12CCCCC2	1535646061	QECUORQRCBGLPG-LURJTMIESA-N	171.265	1.290	0	50	ADAA	
CSc1nc(Cl)cc(=O)n1C	158234	XRWGAJTXSJEBGR-UHFFFAOYSA-N	190.655	1.156	0	50	ADAA	in-vitro
CCOC(=O)c1cc[nH]c1C	248772	DJDPDVJJTIGJTE-UHFFFAOYSA-N	153.181	1.500	0	50	ADAA	in-vitro
Cn1ncc2ccccc21	405127	CSUGQXMRKOKBFI-UHFFFAOYSA-N	132.166	1.573	0	50	ADAA	in-vitro
CCNc1ccc2c(c1)OCO2	406331	FPKGTVXPIULTIP-UHFFFAOYSA-N	165.192	1.847	0	50	ADAA	in-vitro
O=Cc1ccc(/C=C/C(=O)O)cc1	1620999	LBOUHDMYVURTMA-AATRIKPKSA-N	176.171	1.597	0	50	ADAA	in-vitro
CC/C=C/CCOC(C)=O	2038539	NPFVOOAXDOBMCE-SNAWJCMRSA-N	142.198	1.906	0	50	ADAA	endogenous,in-man
O=C(O)C(=O)Cc1ccc(Cl)cc1	2455558	VRYUGTMBOLOQTA-UHFFFAOYSA-N	198.605	1.536	0	50	ADAA	
COc1cc(C=O)cc2c1OCCO2	3882888	MCPICTRPQGUUJE-UHFFFAOYSA-N	194.186	1.279	0	50	ADAA	in-vitro
CCOC(=O)c1ocnc1C	4269016	XNMORZSEENWFLI-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
CC[C@@H](O)c1ccc2c(c1)OCO2	5932884	PXFYAFDHWSXVLU-MRVPVSSYSA-N	180.203	1.859	0	50	ADAA	
COc1ccc([C@H](C)O)cc1OC	6487602	RTWOAVKBRMACKZ-ZETCQYMHSA-N	182.219	1.757	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@H]1CC(O)=Nc2ccccc21	6931439	UFTLCDHPTBFVHE-ZETCQYMHSA-N	191.186	1.847	0	50	ADAA	in-vitro
COc1ncccc1[C@H](C)O	34215844	VLIFVHCCBIVTPB-LURJTMIESA-N	153.181	1.144	0	50	ADAA	
O=C(c1ccccc1O)C1CC1	34332857	KKXVHKCVJBCKKJ-UHFFFAOYSA-N	162.188	1.985	0	50	ADAA	in-vitro
CCCCC[C@@H](O)CCC(N)=O	37630400	RLEGWTRUZPWIKB-MRVPVSSYSA-N	173.256	1.193	0	50	ADAA	
Cc1ccc2oc(S)nc2n1	39261177	MGXUVVBOGPSKRQ-UHFFFAOYSA-N	166.205	1.820	0	50	ADAA	in-vitro
CC(=O)c1ccc(C(=O)O)o1	39395055	MVLQSHUTWBHYIU-UHFFFAOYSA-N	154.121	1.180	0	50	ADAA	in-vitro
O=C(O)c1ccc(C(F)F)nc1	79387242	YRYYIHGIWKUSPG-UHFFFAOYSA-N	173.118	1.717	0	50	ADAA	in-vitro
CC1(C)C[C@@H](N)C(C)(C)O1	82707688	DZFSGYLVKWWWMW-ZCFIWIBFSA-N	143.230	1.291	0	50	ADAA	in-vitro
Cc1cccc2[nH]cc(CC(N)=O)c12	86033362	IUALOYBCMBZNMR-UHFFFAOYSA-N	188.230	1.504	0	50	ADAA	
Cn1ccc(-c2ccc(C=O)s2)n1	86781473	ZFUKXBOEIHLOQO-UHFFFAOYSA-N	192.243	1.961	0	50	ADAA	
Cc1cc(F)c(C(N)=O)c(F)c1	143492569	HSZIVHRIPSIVKH-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
C[C@@H]1CNCCN1c1ccncc1F	238399277	JCAZIUYBQKNTQK-MRVPVSSYSA-N	195.241	1.019	0	50	ADAA	
C[C@@H]1CCCCN1C[C@H]1CCNC1	248098385	YYLITIYWIMAUSJ-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	
C[C@]1(N)CCCCC1(F)F	258450208	FTDBBNIOFQEVPI-LURJTMIESA-N	149.184	1.913	0	50	ADAA	
CN(C)C(=O)Cc1ccc(O)c(F)c1	336239022	YPCPVFOVNVVRQA-UHFFFAOYSA-N	197.209	1.162	0	50	ADAA	
C=CC(=O)N[C@H](C)[C@@H]1CC1(F)F	952885087	XQSBHPAVKQJTOD-RITPCOANSA-N	175.178	1.332	0	50	ADAA	
COC(=O)C=CCC(C)C	1857777515	KNSMNULJDOTFMN-UHFFFAOYSA-N	142.198	1.762	0	50	ADAA	
c1nn(CC2CC2)cc1[C@H]1CCOC1	2325777586	MQJYPMMWBKAXAM-JTQLQIEISA-N	192.262	1.797	0	50	ADAA	
C[C@@H]1c2cccc(O)c2CO[C@@H]1O	2332918162	XFCIJLWQLCPXKI-LDWIPMOCSA-N	180.203	1.344	0	50	ADAA	
Cc1cc(N)c(N)cc1C	153351	XSZYBMMYQCYIPC-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	in-vivo
O=C(O)c1ccc(F)c(F)c1F	156270	WEPXLRANFJEOFZ-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	in-vitro
COc1ccc2c(ccc(C)[n+]2C)c1	281375	BLOHOEWVYJICHA-UHFFFAOYSA-N	188.250	1.981	0	50	ADAA	
O=C(O)COc1ccccc1	331715	LCPDWSOZIOUXRV-UHFFFAOYSA-N	152.149	1.150	0	50	ADAA	endogenous,in-man
O=C(c1ccncc1)c1ccccn1	384083	PAMJMJCMSLYAJU-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	in-vitro
Nc1nsc(Nc2ccccc2)n1	400566	VQILAUHHKYCEOS-UHFFFAOYSA-N	192.247	1.864	0	50	ADAA	
NCCCNC(=O)Nc1ccccc1	1598875	CBYQZENFYCTUIA-UHFFFAOYSA-N	193.250	1.157	0	50	ADAA	in-vitro
CC/C=C/OCC	2581149	AQTYNINXYJFSHD-AATRIKPKSA-N	100.161	1.947	0	50	ADAA	
COC(=O)n1nnc2ccccc21	3194301	DLEZVOPJBSAAGW-UHFFFAOYSA-N	177.163	1.046	0	50	ADAA	
O=Cc1cn2ccsc2n1	4262678	VYBDPAAWKNKEKY-UHFFFAOYSA-N	152.178	1.208	0	50	ADAA	in-vitro
CCCc1cc(=O)[nH]c(=S)[nH]1	4640636	KNAHARQHSZJURB-UHFFFAOYSA-N	170.237	1.385	0	50	ADAA	fda
CC[n+]1ccn2cccc2c1C	12341399	YYANCILJHBCDBI-UHFFFAOYSA-N	161.228	1.555	0	50	ADAA	
CNC(=O)c1ccc(OC)c(C)c1	14291993	JMALYROPDSWWFL-UHFFFAOYSA-N	179.219	1.363	0	50	ADAA	
O=c1[nH]cnc2[nH]c3ccccc3c12	16849964	HGLOYSHAQVDDDZ-UHFFFAOYSA-N	185.186	1.404	0	50	ADAA	
Nc1nnc(-c2cccnc2)s1	16951972	MCYHQUZTYSVDHW-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	
CC[C@H](N)c1ccccn1	19091456	ARIBPNACTHQUIK-ZETCQYMHSA-N	136.198	1.491	0	50	ADAA	in-vitro
CN(C)c1ccc(Cl)nc1	19801012	OMLYCVHFZNARDJ-UHFFFAOYSA-N	156.616	1.801	0	50	ADAA	in-vitro
CCn1ncc(Br)c1C	21953298	WTWRJJVWOLSSTM-UHFFFAOYSA-N	189.056	1.974	0	50	ADAA	in-vitro
COc1ccc(Cn2cncn2)cc1	21985102	SRUVAHBDEGBIEQ-UHFFFAOYSA-N	189.218	1.335	0	50	ADAA	in-vitro
Nc1ccc2occc(=O)c2c1	26461540	MBBFNMNVDPOREX-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	in-vitro
CCOC(=O)COCC(C)C	26515600	HCEAVHCXNQDCKC-UHFFFAOYSA-N	160.213	1.222	0	50	ADAA	
Cc1ccc(O)cc1C=O	32174109	QONBQACIGSEEDX-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	in-vitro
O=Cc1cc2ncccc2o1	32302486	NRWGQISVIQMPPG-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	in-vitro
Cc1cc(N)cc(CO)c1	34627495	WOANRKPFIPNPRV-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	
NCC(=O)c1cc(F)ccc1F	36156240	VISIIIUWEAZFLE-UHFFFAOYSA-N	171.146	1.106	0	50	ADAA	
Cc1cc(C2CC2)[nH]n1	42384012	WDRXGHDARKWPNA-UHFFFAOYSA-N	122.171	1.596	0	50	ADAA	in-vitro
COC1=NC=CCC=CC1	45069932	AQTSGRBQOYEWOS-UHFFFAOYSA-N	137.182	1.895	0	50	ADAA	
Cc1cccnc1SCC(=O)O	51040789	VZLUVYCOXBYXOC-UHFFFAOYSA-N	183.232	1.567	0	50	ADAA	
CCN/C(C)=C/C(=O)OCC	95851149	MRDCWMLXFWVCIR-VOTSOKGWSA-N	157.213	1.063	0	50	ADAA	
CCCOc1ncccc1O	201567646	QJWUAMXQJUWFBE-UHFFFAOYSA-N	153.181	1.576	0	50	ADAA	
Nc1cc(N)nc(C(F)(F)F)c1	238698634	BQOQCOASPGAOOT-UHFFFAOYSA-N	177.129	1.265	0	50	ADAA	
O=C(O)C1(Oc2cccc(F)c2)CC1	263625045	WGFIJHCMRJWZEZ-UHFFFAOYSA-N	196.177	1.822	0	50	ADAA	
CCc1nc(O)cc(C(F)F)n1	958528740	UAFFRPMPYASYEU-UHFFFAOYSA-N	174.150	1.682	0	50	ADAA	
NC[C@@H]1CCC12CCC2	1775955527	BETZWHQPTWVESS-ZETCQYMHSA-N	125.215	1.525	0	50	ADAA	
C[C@H]1O[C@]2(CS1)CN1CCC2CC1	8699	WUTYZMFRCNBCHQ-WPRPVWTQSA-N	199.319	1.560	0	50	ADAA	in-man
CC(=O)N(C)c1cccnc1	81563	DIBVGDONZMMHTK-UHFFFAOYSA-N	150.181	1.064	0	50	ADAA	in-vitro
Cc1nc(-c2cc(CO)no2)cs1	158789	ANQHCDZMYKOBKX-UHFFFAOYSA-N	196.231	1.599	0	50	ADAA	in-vitro
C1CC[C@@H](OC[C@H]2CCCO2)OC1	391942	XXNUDHUOMVIIFN-NXEZZACHSA-N	186.251	1.709	0	50	ADAA	
Cn1ncc2c(=S)[nH]cnc21	1672982	JFSLGAFJXFHPDH-UHFFFAOYSA-N	166.209	1.026	0	50	ADAA	
O=C1CCN(c2ccccc2)CC1	1676484	VPGLFNOKHAIGEC-UHFFFAOYSA-N	175.231	1.856	0	50	ADAA	
CNCCc1ccccc1	1706738	SASNBVQSOZSTPD-UHFFFAOYSA-N	135.210	1.449	0	50	ADAA	in-vitro
CCCOCCCOCCCO	2564886	YUTGRHOAEOCWTD-UHFFFAOYSA-N	176.256	1.202	0	50	ADAA	
CC[C@@H]1CCCNC1	3635252	YLUDSYGJHAQGOD-SSDOTTSWSA-N	113.204	1.396	0	50	ADAA	in-vitro
N=C(N)SCc1ccccc1	3874922	GTRLQRHWPXEBLF-UHFFFAOYSA-N	166.249	1.813	0	50	ADAA	in-vitro
c1ccc(-c2n[nH]c3c2CNCC3)cc1	4945686	TZFHJMGEXWVRKQ-UHFFFAOYSA-N	199.257	1.722	0	50	ADAA	in-vitro
Cc1ccccc1[C@H]1CCC(=O)NC1	6719004	YIIVRXWZYPONEV-JTQLQIEISA-N	189.258	1.989	0	50	ADAA	
CCCn1c(=O)[nH]c2ccccc21	8671824	YNFLIDHXMNKSQR-UHFFFAOYSA-N	176.219	1.740	0	50	ADAA	
Cc1ccc(-c2cnc(N)[nH]2)cc1	12404729	WUUWJSLGMMTAGF-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCC[C@@H]2CCCC[C@@H]21	12955320	VVWUWTAURHNLGY-XHNCKOQMSA-N	183.251	1.239	0	50	ADAA	
O=C(O)c1cc(Cl)cn2ccnc12	21993863	ZNRWXIJAFJJYPI-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
O=Cc1c[nH]c2cc(C(=O)O)ccc12	26423466	SZRGKSIBZRFCBG-UHFFFAOYSA-N	189.170	1.679	0	50	ADAA	biogenic,in-vitro
O[C@@H]1CCCC[C@@H]2C[C@@H]2C1	31740234	QJMJBUPHCZLSSU-IWSPIJDZSA-N	140.226	1.948	0	50	ADAA	
COC(=O)c1cnc(C)cc1Cl	40448461	VAKBQHRUUZLSLW-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
N[C@H](Cc1ccncc1)c1ccncc1	75601357	HDQTZARIDFWFSD-GFCCVEGCSA-N	199.257	1.719	0	50	ADAA	
COC(=O)C[C@H]1CCC[C@@H](O)C1	98213362	DERCSYDJGONUOX-JGVFFNPUSA-N	172.224	1.101	0	50	ADAA	in-vitro
C[C@H]1CC[C@@H](O)CC1	100023113	MQWCXKGKQLNYQG-LJGSYFOKSA-N	114.188	1.557	0	50	ADAA	in-vitro
O=C(O)c1ncc(C2CC2)cc1F	116590142	LIJOYGVWMSFEFL-UHFFFAOYSA-N	181.166	1.796	0	50	ADAA	
CC(C)c1cc2ncccn2n1	147322347	XHAPOMYFZRSLTE-UHFFFAOYSA-N	161.208	1.853	0	50	ADAA	
C[C@H]1C[C@@H](C(=O)O)C[C@@H](C)O1	149574055	PMKAHDGEZAFUAW-ZMONIFLSSA-N	158.197	1.275	0	50	ADAA	
O[C@@]12CCC[C@H]3C[C@@H](C[C@H]31)C2	247712015	KHIWYQURHGIVJT-AXTSPUMRSA-N	152.237	1.948	0	50	ADAA	
O=C(O)[C@H]1CC[C@H]2C[C@H]2CC1	675050840	SYZCVZHKNRHROQ-WHUPJOBBSA-N	154.209	1.897	0	50	ADAA	
O=C(O)c1ccnn1[C@H]1CC1(F)F	1535645813	CILSPRXKPRJHHU-YFKPBYRVSA-N	188.133	1.161	0	50	ADAA	
FC(F)[C@@H]1NCCOc2ccccc21	1857778326	YRVKYGLRGROJMR-SECBINFHSA-N	199.200	1.975	0	50	ADAA	
COC(=O)c1ccccc1C	153306	WVWZECQNFWFVFW-UHFFFAOYSA-N	150.177	1.782	0	50	ADAA	in-vitro
CC(=O)c1cccc(N)c1	157542	CKQHAYFOPRIUOM-UHFFFAOYSA-N	135.166	1.471	0	50	ADAA	in-vitro
NOCc1ccccc1Cl	170199	WJWMBNQCKBRAHA-UHFFFAOYSA-N	157.600	1.730	0	50	ADAA	in-vitro
C=CS(=O)(=O)c1ccccc1	391881	UJTPZISIAWDGFF-UHFFFAOYSA-N	168.217	1.604	0	50	ADAA	in-vitro
Cc1ccc(O[C@@H](C)C(=O)O)cc1	1459064	BTQZPXFENISXER-QMMMGPOBSA-N	180.203	1.847	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)O[C@H]1c1ccccc1	1733941	UPEAOFCHTFWNFG-WPRPVWTQSA-N	178.187	1.601	0	50	ADAA	in-vitro
CCN[C@H](C)[C@@H](O)c1ccccc1	2000766	BLJJUBZZYWYZNR-MWLCHTKSSA-N	179.263	1.718	0	50	ADAA	in-vitro
O=C(O)Cc1ccc2[nH]cnc2c1	11567754	KGMCJQLLJVFPSK-UHFFFAOYSA-N	176.175	1.190	0	50	ADAA	
Cc1c(F)cccc1CN	12359169	ITQMQLUKMFEJDB-UHFFFAOYSA-N	139.173	1.593	0	50	ADAA	
OCCc1nc2ccc(F)cc2[nH]1	15635509	SWKSVTTXULUADI-UHFFFAOYSA-N	180.182	1.237	0	50	ADAA	in-vitro
Cc1cc(N2CCCNCC2)ccn1	19090024	IZLOJOPPJPNMRS-UHFFFAOYSA-N	191.278	1.190	0	50	ADAA	in-vitro
Cc1nc(S)sc1CC(=O)O	19230184	KYBOCQHDFLVQIB-UHFFFAOYSA-N	189.261	1.367	0	50	ADAA	in-vitro
C[C@@H]1CN(Cc2ccccc2)CCN1	19851372	QOFUDSPYJDXBOF-LLVKDONJSA-N	190.290	1.480	0	50	ADAA	in-vitro
CC(C)CNC(=O)c1ccc(N)cc1	20193314	JQBYYILLICOJFI-UHFFFAOYSA-N	192.262	1.655	0	50	ADAA	in-vitro
Cc1nc2ccccn2c1N	20357620	KTIGGQXUSNNTRK-UHFFFAOYSA-N	147.181	1.225	0	50	ADAA	in-vitro
CC(=O)N[C@H](C(=O)O)C1CCCCC1	21982045	CVVVAKVOCWNDLJ-VIFPVBQESA-N	199.250	1.156	0	50	ADAA	
Cc1cc2ccncc2[nH]1	22004850	UVVMDRQBWSQEKC-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CCC(CC)[C@@H](N)CCO	32099005	SCFIYJQBLADDGB-QMMMGPOBSA-N	145.246	1.132	0	50	ADAA	in-vitro
CC1(N)CCCC1	32153141	TWASBYPJZBHZQJ-UHFFFAOYSA-N	99.177	1.278	0	50	ADAA	in-vitro
COc1cc(N)ccc1S	39089260	BRTCRDOAPARZKE-UHFFFAOYSA-N	155.222	1.566	0	50	ADAA	
O=C(O)c1cn(C2CCCCC2)nn1	50213582	OHQZQJMGYRDNTQ-UHFFFAOYSA-N	195.222	1.482	0	50	ADAA	in-vitro
CO[C@H](O)Cn1cnc2ccccc21	91305419	XUEDIWZFQDZYSG-JTQLQIEISA-N	192.218	1.001	0	50	ADAA	
Br[C]1[CH][CH][CH][CH]1	100032786	LJUAWYJSJDABBK-UHFFFAOYSA-N	143.991	1.744	0	50	ADAA	
O=C1CCc2cc3c(cc21)CC3	238616878	LPCKPUMZBDLYMY-UHFFFAOYSA-N	158.200	1.914	0	50	ADAA	
FC1(F)CC(CNc2ncccn2)C1	306618226	SDWAUOCMAOJMPK-UHFFFAOYSA-N	199.204	1.934	0	50	ADAA	
Cc1ccc(N2CC(=O)NC2=O)cc1	225683	RFLFIALFVCLGHM-UHFFFAOYSA-N	190.202	1.051	0	50	ADAA	
CCC[C@H]1OC(=O)[C@@H](C)O1	394241	MXCIUVDKEKOBPA-PHDIDXHHSA-N	144.170	1.075	0	50	ADAA	
C[C@H](N)c1ccccc1F	2598068	DIWHJJUFVGEXGS-LURJTMIESA-N	139.173	1.845	0	50	ADAA	in-vitro
O=C1COCCN1c1ccccc1	3013248	SIWXCJHUZAEIAE-UHFFFAOYSA-N	177.203	1.050	0	50	ADAA	
O=C1C=CC(=O)N1c1ccccc1F	3885905	XKQAFSGPGGEGPU-UHFFFAOYSA-N	191.161	1.255	0	50	ADAA	in-vitro
O=C(O)C1=NO[C@@H]2CCCCCC[C@H]12	4269511	KMVUZOKHFFJNCT-JGVFFNPUSA-N	197.234	1.796	0	50	ADAA	
Nc1cccc2[nH]nc(Cl)c12	14985939	HNLMMCOMDHTWKG-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
COC(=O)c1ccc(N)cc1C	15442543	NRTWXBXJSGGTTE-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
Cc1cccc2[nH]c(CN)nc12	33414697	FWWGSHDHYQHMBR-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	in-vitro
CCOC(=O)C[C@H]1CC[C@@H](C)C1=O	43214829	ZSLFZZGDVRCOKL-HTQZYQBOSA-N	184.235	1.555	0	50	ADAA	
CN1CCOC12CCCCC2	44124585	JBMZKDLFGCAZSS-UHFFFAOYSA-N	155.241	1.609	0	50	ADAA	
CN1CC[C@@]2(O)CC=CC[C@@H]2C1	71774200	WQCBUTKYOJXQGG-ZJUUUORDSA-N	167.252	1.019	0	50	ADAA	
Nc1cnc(Cl)c(F)c1	71863703	HAZMBQGWYYGRES-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
COc1nccc(C(=O)O)c1C	71863951	KFDYCRPBLIHWCR-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	
Cc1n[nH]c(O)c1C1=NCCCCC1	101621498	PZFSUMOTJLSBPN-UHFFFAOYSA-N	193.250	1.787	0	50	ADAA	
COc1ccc2ccc(N)cc2n1	146998092	IMIVOSRFWHGEBI-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
CO[C@H](C)C(=O)Nc1cnccc1C	160601205	OLSGFXBRKUAQDZ-MRVPVSSYSA-N	194.234	1.363	0	50	ADAA	
COC(=O)c1cc([C@@H](C)N)ccc1O	163017402	SZXPKTVGGIUHEG-ZCFIWIBFSA-N	195.218	1.199	0	50	ADAA	
C[C@@]12CCNC[C@@H]1C2(Cl)Cl	225392394	YHVKEEDOKZTHIS-NTSWFWBYSA-N	180.078	1.790	0	50	ADAA	in-vitro
C=CC(=O)NCC1(C)CCOCC1	232785457	YZUWNFFAZBABIQ-UHFFFAOYSA-N	183.251	1.105	0	50	ADAA	
NCc1nccc2c1CCCC2	258526576	MXDWMQHBMJGFCO-UHFFFAOYSA-N	162.236	1.419	0	50	ADAA	
Cc1cc(F)cc(C(N)=O)c1F	263624374	PVMAKMHPSZYPAQ-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
CC(C)C1=C[C@@H]2C(=O)NC=N[C@H]2S1	307082356	AQFLFIVBEGQSOM-MUWHJKNJSA-N	196.275	1.374	0	50	ADAA	
CCCn1[nH][n+](=O)c2ccccc21	1534067607	WXUXTWMGXCFVKR-UHFFFAOYSA-N	178.215	1.294	0	50	ADAA	
CC(=O)N1CCc2ccccc21	149578	RNTCWULFNYNFGI-UHFFFAOYSA-N	161.204	1.596	0	50	ADAA	
COc1ccncc1OC	336698	OSSPPRKJEQZZQH-UHFFFAOYSA-N	139.154	1.099	0	50	ADAA	in-vitro
c1ccc([C@@H]2CNCCO2)cc1	532415	ZLNGFYDJXZZFJP-JTQLQIEISA-N	163.220	1.348	0	50	ADAA	in-vitro
CCCCCN1C(=O)CCC1=O	1672940	NEQDNPLLVJBQNJ-UHFFFAOYSA-N	169.224	1.326	0	50	ADAA	
C1CC[C@H]2NCCC[C@H]2C1	1693265	POTIYWUALSJREP-RKDXNWHRSA-N	139.242	1.929	0	50	ADAA	in-vitro
CCCCOC(C)=O	1699905	DKPFZGUDAPQIHT-UHFFFAOYSA-N	116.160	1.350	0	50	ADAA	endogenous,in-man
CN(C)c1cc(N)c2c(n1)CCCC2	3684462	ZHKCBRWAVACRFW-UHFFFAOYSA-N	191.278	1.609	0	50	ADAA	
COC(=O)c1cccc(C)c1	3875679	CPXCDEMFNPKOEF-UHFFFAOYSA-N	150.177	1.782	0	50	ADAA	in-vitro
Nc1ccc(C(=O)O)cc1Cl	4203226	YIYBPEDZAUFQLO-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
CC(C)[C@@H]1CO[C@@]2(C)C=CC(=O)N12	4262446	JOXQDNAGAGXGOK-WPRPVWTQSA-N	181.235	1.156	0	50	ADAA	
CC(=O)c1scnc1C	6069129	MBLHLRLBSIWLMG-UHFFFAOYSA-N	141.195	1.654	0	50	ADAA	in-vitro
Cc1cnc2cccc(C(=O)O)c2n1	6732116	KLUVEPWBUKWVHI-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	
CCSc1nc(C)c(CC)c(=O)[nH]1	16621972	QAIYQCOEXYRPRM-UHFFFAOYSA-N	198.291	1.753	0	50	ADAA	
CC(C)C(=O)c1cccnc1	19091651	TWDULYDQIGVEKY-UHFFFAOYSA-N	149.193	1.920	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(c1)NCC2	26894110	ASVKTLFPLKXCBR-UHFFFAOYSA-N	163.176	1.353	0	50	ADAA	in-vitro
CC(=O)c1ccc(CO)cc1	32172945	RRENWXJYWGKSKD-UHFFFAOYSA-N	150.177	1.382	0	50	ADAA	in-vitro
NC(=S)C(=S)N1CCCCC1	33488614	VMRLZEQBHKNKPV-UHFFFAOYSA-N	188.321	1.086	0	50	ADAA	
N[C@@H]1CCCOc2ccccc21	34612055	QJQARXIEBJBMRM-SECBINFHSA-N	163.220	1.859	0	50	ADAA	in-vitro
CCOC(=O)CN1CCCC[C@@H]1CC	35605629	MBBPTLVGQAXZQX-JTQLQIEISA-N	199.294	1.814	0	50	ADAA	
NC(=O)CCc1ccc(F)cc1	37388236	WJCOGJNLGPGUTI-UHFFFAOYSA-N	167.183	1.244	0	50	ADAA	in-vitro
Cc1ccc2[nH]c(=O)ccc2c1	39189168	LOUXUHOSYWFSHV-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
N/N=c1\ccoc2ccccc12	43763682	BFCVHVVAUZCPRV-DHZHZOJOSA-N	160.176	1.207	0	50	ADAA	
CN[C@@H](C)C(=O)c1ccccc1C	65743368	PRGXFAWAMOFULD-VIFPVBQESA-N	177.247	1.786	0	50	ADAA	in-vitro
[CH]1[CH][C]2C=CC=C[C]2[CH]1	100032872	MGHNDJJPPOAIHK-UHFFFAOYSA-N	115.155	1.888	0	50	ADAA	in-vitro
Nc1cc2c(cc1[N+](=O)[O-])OCCC2	118409771	LSNRFACGTIWREC-UHFFFAOYSA-N	194.190	1.502	0	50	ADAA	
CC1=NO[C@@](O)(c2ccccc2)[C@H]1C	206525257	CUSSOPOFXOWOJO-GZMMTYOYSA-N	191.230	1.874	0	50	ADAA	
CNCc1ccc(F)c(OC)c1F	212079164	SBSNTKDSYVKJHD-UHFFFAOYSA-N	187.189	1.693	0	50	ADAA	
C=C1C=CC(C(=O)OC)=C(C)O1	238379271	PQMVKBWODVITCX-UHFFFAOYSA-N	166.176	1.534	0	50	ADAA	
COc1cc(N)ncc1C(F)(F)F	238384410	SBLYITPOINEJHG-UHFFFAOYSA-N	192.140	1.691	0	50	ADAA	
OC[C@H]1C[C@H]2[C@@H]3C[C@H](C[C@@H]3O)[C@H]2C1	247957673	OLTXWMMREJPHOR-JHMKVRFYSA-N	182.263	1.022	0	50	ADAA	
COC(=O)C1(C(=O)O)CC2(CCC2)C1	258217013	YBSMXYFXCYSFTL-UHFFFAOYSA-N	198.218	1.195	0	50	ADAA	
COCOc1cccc(O)c1F	261493564	DPRLPCJYYHYRRH-UHFFFAOYSA-N	172.155	1.514	0	50	ADAA	
CCOC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@H]1C	261507694	LGPCOXKUPUDZCE-MBTKJCJQSA-N	198.262	1.801	0	50	ADAA	
C=CC(=O)N1CCC2(CCOCC2)C1	307713060	ZIPASPRRBZYHIH-UHFFFAOYSA-N	195.262	1.202	0	50	ADAA	
CCOC(=O)[C@@](C)(O)CC(C)(C)C	384828162	XLFNQODDGACDRA-JTQLQIEISA-N	188.267	1.737	0	50	ADAA	
CCOC(=O)C[C@](N)(CC)C(C)C	686852611	ATKKDNMJHDOQBO-SNVBAGLBSA-N	187.283	1.703	0	50	ADAA	
O=Cc1cc(-c2cc[nH]n2)cs1	725272751	LDOJMFKHTHCAPP-UHFFFAOYSA-N	178.216	1.951	0	50	ADAA	
CC(=O)[C@H]1C[C@H](CC(=O)O)C1(C)C	119277	SIZDUQQDBXJXLQ-HTQZYQBOSA-N	184.235	1.712	0	50	ADAA	biogenic,in-vitro
Oc1n[nH]c2ccccc12	153260	SWEICGMKXPNXNU-UHFFFAOYSA-N	134.138	1.269	0	50	ADAA	in-vivo
COC(=O)[C@@H](C)[C@@](C)(O)C(C)(C)C	397144	SXKIMXJUJRGCQG-GMSGAONNSA-N	188.267	1.593	0	50	ADAA	
C[C@H](N)CCCC(C)(C)O	402956	LREQLEBVOXIEOM-ZETCQYMHSA-N	145.246	1.275	0	50	ADAA	world
CSc1ncc(C=O)cn1	4553869	OERITKQWELOJBM-UHFFFAOYSA-N	154.194	1.011	0	50	ADAA	in-vitro
C[C@H](CCO)c1ccncc1	8701014	VKOPEJPOJZWHCY-MRVPVSSYSA-N	151.209	1.568	0	50	ADAA	
CCC(=O)Nc1ccc(N)c(C)c1	8703479	OUJIFNKGBAHLPA-UHFFFAOYSA-N	178.235	1.926	0	50	ADAA	in-vitro
Cn1nc(-c2cccs2)cc1CN	12370343	RFQXEUUHJMAUDI-UHFFFAOYSA-N	193.275	1.607	0	50	ADAA	
NC1=NN(c2ccccc2)CC1	16982849	QENUTIJJGGTTPE-UHFFFAOYSA-N	161.208	1.169	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CCN2)cc1	19090951	LWSFAJGOENYINQ-VIFPVBQESA-N	151.184	1.860	0	50	ADAA	in-vitro
CCOC(=O)Cc1ccccc1N	20155656	UELJXCRPLCATAK-UHFFFAOYSA-N	179.219	1.374	0	50	ADAA	in-vitro
O=c1[nH]cc(Cl)cc1F	21981711	AKLNMOLGRGQMFY-UHFFFAOYSA-N	147.536	1.167	0	50	ADAA	in-vitro
CCC1(C)CCNCC1	22073387	FMPQITXSSWLMDT-UHFFFAOYSA-N	127.231	1.786	0	50	ADAA	in-vitro
COc1ccc(F)c(NN)c1	26893475	ZZHIPVAUORIHAC-UHFFFAOYSA-N	156.160	1.120	0	50	ADAA	in-vitro
Cc1cc(F)c(F)c(C(=O)O)c1	35569520	PJDCKKOTZDVVOV-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	in-vitro
Fc1ccc([C@@H]2CNCCN2)cc1F	38541286	FFUWDWPFULAFLD-JTQLQIEISA-N	198.216	1.199	0	50	ADAA	
CON(C)C(=O)CCC1CCCC1	47219237	CJNIXHIUHZMCJX-UHFFFAOYSA-N	185.267	1.977	0	50	ADAA	in-vitro
CCCn1ncnc1Br	72109536	XWVHCGNAOYDRTE-UHFFFAOYSA-N	190.044	1.451	0	50	ADAA	in-vitro
CCCc1sc(N)nc1C(=O)O	82169375	KTWNXVSKBCNPGP-UHFFFAOYSA-N	186.236	1.376	0	50	ADAA	
O=C(O)CSc1cccc(O)c1	134747943	GWWHVKUWRKYHAA-UHFFFAOYSA-N	184.216	1.569	0	50	ADAA	
COCCCn1cnc(C(F)F)n1	225825268	HPRRAICWWUZEHH-UHFFFAOYSA-N	191.181	1.252	0	50	ADAA	
C=CC(=O)N1CC[C@@H](C)[C@H](OC)C1	230234102	CEKIURLMIFRADG-RKDXNWHRSA-N	183.251	1.056	0	50	ADAA	
Cc1nccc(N2CC(CF)C2)n1	334582665	VBZRALBHWAZZKN-UHFFFAOYSA-N	181.214	1.191	0	50	ADAA	
NC[C@@H]1CC[C@@H]2COCC[C@@H]2C1	723648821	DFLXPSVBJCHALK-OPRDCNLKSA-N	169.268	1.398	0	50	ADAA	
CC[C@H](N)C1(O)CCC(F)(F)CC1	958527956	JGXKBAPZTCOJBO-ZETCQYMHSA-N	193.237	1.664	0	50	ADAA	
O=Cc1c(C(=O)O)cn2c1CCCC2	1535639503	ICHNDKMNDPASGO-UHFFFAOYSA-N	193.202	1.335	0	50	ADAA	
CCOC(=O)c1cc(C(C)(C)C)n[nH]1	118764	RCXMILPYEKVQLB-UHFFFAOYSA-N	196.250	1.884	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CCO2	154065	WEBVDBDZSOJGPB-UHFFFAOYSA-N	148.161	1.434	0	50	ADAA	in-vitro
COc1cc(N)cc(OC)c1OC	157583	XEFRNCLPPFDWAC-UHFFFAOYSA-N	183.207	1.295	0	50	ADAA	in-vitro
CC(=O)N1c2ccccc2C[C@@H]1C	344423	XIKHMUMEEURMLM-QMMMGPOBSA-N	175.231	1.984	0	50	ADAA	in-vitro
Cc1nc2ccc(C(=O)O)cc2[nH]1	873422	GZHWABCBKGMLIE-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
Cc1cccc2c(CC(=O)O)noc12	1018235	ZIDJLIJDLKCTSV-UHFFFAOYSA-N	191.186	1.763	0	50	ADAA	in-vitro
CC(=O)Nc1ccccc1CO	1585790	RQJHQXMAFMCVHL-UHFFFAOYSA-N	165.192	1.137	0	50	ADAA	in-vitro
NC(=O)/C=C/c1ccccc1	1665286	APEJMQOBVMLION-VOTSOKGWSA-N	147.177	1.185	0	50	ADAA	biogenic,in-vitro
CCCNC(=O)OCC	1668417	GTOKAWYXANYGFG-UHFFFAOYSA-N	131.175	1.143	0	50	ADAA	in-vitro
O=C1Nc2cc(Cl)ccc2C1=O	1679939	RVXLBLSGEPQBIO-UHFFFAOYSA-N	181.578	1.475	0	50	ADAA	biogenic,in-vitro
C=CC(=O)NC(C)(C)CC(C)=O	1717544	OMNKZBIFPJNNIO-UHFFFAOYSA-N	169.224	1.046	0	50	ADAA	in-vitro
COc1cc(Cl)ccc1NN	2243457	YIDIKJSWGQZUIA-UHFFFAOYSA-N	172.615	1.634	0	50	ADAA	
O=Cc1cc(Br)co1	2567282	MRGBBKQOSUHKPF-UHFFFAOYSA-N	174.981	1.855	0	50	ADAA	in-vitro
CNCC[C@@H](O)c1ccccc1	2568275	XXSDCGNHLFVSET-SNVBAGLBSA-N	165.236	1.330	0	50	ADAA	in-vitro
CCc1cc(CN(CC)CC)n[nH]1	5686742	WALKAYMHDQCIKO-UHFFFAOYSA-N	181.283	1.814	0	50	ADAA	
O=C(c1ccncc1)c1cccnc1	5896460	PKNBEXFZRUHWSZ-UHFFFAOYSA-N	184.198	1.708	0	50	ADAA	
COc1ccc([C@@H]2CCCN2)cn1	6235270	UPHRHXBEESDMCP-VIFPVBQESA-N	178.235	1.515	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](N)c1ccccc1	16034550	NUWRDXMXYDWUAN-SNVBAGLBSA-N	193.246	1.640	0	50	ADAA	in-vitro
Cc1nc(C(C)C)nc(C)c1O	19094400	NMACYEIIDPIVJD-UHFFFAOYSA-N	166.224	1.922	0	50	ADAA	in-vitro
Cc1ccc(CN2CCOCC2)o1	19642304	HVXXKMUPTZYRPD-UHFFFAOYSA-N	181.235	1.420	0	50	ADAA	
C[C@H]1CCCCN1C[C@@H]1CCCN1	39141023	PTXZNJRXJUNLBS-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	in-vitro
NCCCNCc1ccc(Cl)cc1	54957284	RMASORJTUXYTIP-UHFFFAOYSA-N	198.697	1.778	0	50	ADAA	in-vitro
Cc1ccc2c(N)noc2c1	82713328	AXUHXLAVQYXDMT-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
COC(=O)N1[C@H]2[C@@H](C)C=CC[C@H]21	101042587	PFCMXHBJWABSMZ-UYVBYVPASA-N	167.208	1.402	0	50	ADAA	
CC(C)NC(=O)[C@H](C)n1cccc1	157114841	CZVJZGANENCEAG-VIFPVBQESA-N	180.251	1.574	0	50	ADAA	
CCOC(=O)c1cccn2nccc12	165383682	GYLQOGGBMUMELA-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	
C[C@H](N)[C@@H]1OCCc2sccc21	205017235	LVPYWMBNEWEIQH-RCOVLWMOSA-N	183.276	1.709	0	50	ADAA	in-vitro
CC(C)n1cc(C2CCNCC2)nn1	214777285	KOUJKABKVHXRJY-UHFFFAOYSA-N	194.282	1.326	0	50	ADAA	
Clc1cn2cncc2cn1	306833195	PMHKYSYHGKDOBR-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	
C=CC(=O)NCc1ncc(C)cc1C	723888907	JAPSFEAJPKFIEH-UHFFFAOYSA-N	190.246	1.501	0	50	ADAA	
COC1(OC)CCCCC1	403112	XPIJMQVLTXAGME-UHFFFAOYSA-N	144.214	1.940	0	50	ADAA	in-vitro
CCOC(C)(C)C	1587813	NUMQCACRALPSHD-UHFFFAOYSA-N	102.177	1.821	0	50	ADAA	
CCC(CC)[C@@H](C)O	1592401	NEHRITNOSGFGGS-ZCFIWIBFSA-N	116.204	1.803	0	50	ADAA	
C/C=C/CCCO	1601235	VTIODUHBZHNXFP-NSCUHMNNSA-N	100.161	1.335	0	50	ADAA	biogenic
C[C@H](OCCO)c1ccccc1	2037588	BMHHGQVJEGDNJM-VIFPVBQESA-N	166.220	1.757	0	50	ADAA	
CCc1ccc(CNC)cc1	2527531	JCSDSVXBTRWEJS-UHFFFAOYSA-N	149.237	1.968	0	50	ADAA	in-vitro
CCCOC[C@H](C)OC(C)=O	3122393	DMFAHCVITRDZQB-ZETCQYMHSA-N	160.213	1.365	0	50	ADAA	
CC(C)CON=O	4261994	APNSGVMLAYLYCT-UHFFFAOYSA-N	103.121	1.340	0	50	ADAA	in-vitro
CCOc1ccc2nc(CO)[nH]c2c1	4626175	YDASGJWFOCWHRN-UHFFFAOYSA-N	192.218	1.454	0	50	ADAA	in-vitro
C(=C/c1nnn[nH]1)\c1ccccc1	9339815	UHYGCMNTYAEAHI-VOTSOKGWSA-N	172.191	1.370	0	50	ADAA	in-vitro
COC(=O)/C=C/c1cccc(OC)c1	14504896	NDMAAKFMVKZYIV-VOTSOKGWSA-N	192.214	1.881	0	50	ADAA	in-vitro
O=C1CCc2cccc(F)c21	16158502	ASSCRDJQEHFKSX-UHFFFAOYSA-N	150.152	1.955	0	50	ADAA	in-vitro
Nc1ccc2oncc2c1	18617590	KSYPAYCLSJHBKA-UHFFFAOYSA-N	134.138	1.410	0	50	ADAA	
C[C@@H](Nc1ccccn1)n1cncn1	19299969	CJABRFCSZLHNCB-QMMMGPOBSA-N	189.222	1.304	0	50	ADAA	
O=C1CCN(c2cccc(F)c2)CC1	19430301	FBLDYOQSZAVPAL-UHFFFAOYSA-N	193.221	1.995	0	50	ADAA	in-vitro
N[C@H](CO)c1ccc(F)c(Cl)c1	22112729	CYZCJADBZVABTN-MRVPVSSYSA-N	189.617	1.471	0	50	ADAA	
Sc1nc2cccnc2o1	34075542	WKMUUISSZDCMKG-UHFFFAOYSA-N	152.178	1.512	0	50	ADAA	
CNC(=O)c1cc(C(C)(C)C)[nH]n1	40447809	FAYZOMCKBWURMR-UHFFFAOYSA-N	181.239	1.067	0	50	ADAA	
Brc1cnn2cccnc12	40448375	MFJWRPLBWPDHGV-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
FC1(F)CCCNCC1	44682190	JGHLRHACKQVDPU-UHFFFAOYSA-N	135.157	1.395	0	50	ADAA	in-vitro
COc1ccc(Cl)c(N)n1	44787402	YAXPRXMMTWDYFF-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	
OCc1cnc2c(F)cccc2c1	72206401	RQYZPULDRNBNFG-UHFFFAOYSA-N	177.178	1.866	0	50	ADAA	in-vitro
Nc1nccc2ccc(CO)cc12	95616432	BRDJELCDPZJVIF-UHFFFAOYSA-N	174.203	1.309	0	50	ADAA	in-vitro
CCOC(=O)N1[C@H]2CC[C@H]1CC(=O)C2	100002516	ANEJUHJDPGTVIO-YUMQZZPRSA-N	197.234	1.339	0	50	ADAA	in-vitro
O=C(O)C1C[C@H]2[C@H](C1)C2(F)F	100675699	IOQVITCQIHHDBC-WHFBIAKZSA-N	162.135	1.362	0	50	ADAA	in-vitro
CCN(C)C(=O)c1ccc(C=O)cc1	113466660	KEDPJWLRDLZEBC-UHFFFAOYSA-N	191.230	1.591	0	50	ADAA	
O=[S@@](O)Cc1noc2ccccc12	138383666	SYWCCUGWOOOAQB-UHFFFAOYSA-N	197.215	1.550	0	50	ADAA	
O=C(c1cccc(F)c1)C1CNC1	167570162	MXPBFQJJVSONIX-UHFFFAOYSA-N	179.194	1.228	0	50	ADAA	
Cn1nccc1[C@H]1CCCNCC1	168872625	NCXIIHWJTZDNBT-VIFPVBQESA-N	179.267	1.277	0	50	ADAA	
COC[Si](C)(C)C	169876102	PPNQXAYCPNTVHH-UHFFFAOYSA-N	118.252	1.510	0	50	ADAA	in-vitro
O=C(O)[C@]12CCc3ccccc3[C@@H]1O2	218468639	GRJUFDNUVUTCGG-ONGXEEELSA-N	190.198	1.528	0	50	ADAA	
COc1cc(O)cc(C(F)(F)F)n1	238393958	BTISSKSFTNWHOQ-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
Nc1nnc([C@H]2C[C@H]3CC[C@H]2O3)s1	306814851	AUMLFQLURDOPRX-NGJCXOISSA-N	197.263	1.155	0	50	ADAA	
C=C=CCNC1CCN(C(C)C)CC1	585136142	SLMUIYCVCDGVJH-UHFFFAOYSA-N	194.322	1.790	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H](C)[C@H](OC)C1(C)C	952882339	VCBBRNJJDQLGGB-SFGNSQDASA-N	197.278	1.348	0	50	ADAA	
CCCN1CCC[C@@]2(CCCN2)C1=O	2356141576	HRTRBVDYDIYRER-NSHDSACASA-N	196.294	1.141	0	50	ADAA	
C[C@H]1O[C@@]2(CS1)CN1CCC2CC1	10164	WUTYZMFRCNBCHQ-WCBMZHEXSA-N	199.319	1.560	0	50	ADAA	fda
CC(=O)Nc1ccccc1N	39703	MPXAYYWSDIKNTP-UHFFFAOYSA-N	150.181	1.227	0	50	ADAA	in-vitro
Cc1cnnc2ccc3nonc3c12	87049	NBNRXKLMMDXGPS-UHFFFAOYSA-N	186.174	1.474	0	50	ADAA	
N[C@@H](CC(=O)O)c1cccs1	169781	GYAYLYLPTPXESE-YFKPBYRVSA-N	171.221	1.223	0	50	ADAA	in-vitro
CC(C)(C)C1=C[C@H](CO)C[C@H](CO)C1	192577	LFYJRTPWFKOCTC-ZJUUUORDSA-N	198.306	1.970	0	50	ADAA	
CC(C)(N)COC(=O)c1ccccc1	1665100	FSGAVDJRISZBAH-UHFFFAOYSA-N	193.246	1.581	0	50	ADAA	
CCCC[C@H](C)O	1850485	QNVRIHYSUZMSGM-LURJTMIESA-N	102.177	1.557	0	50	ADAA	in-vitro,metabolite
CC(=O)[C@@H](C)[C@@H](C)C(C)=O	2014231	GECZPGNLQXZLFU-OLQVQODUSA-N	142.198	1.437	0	50	ADAA	
CCCNCc1ccco1	2017758	LPPWAQZJYMWSHG-UHFFFAOYSA-N	139.198	1.779	0	50	ADAA	in-vitro
CCCc1ccccc1C(=N)N	2540802	QZCNRIJJDXOWKI-UHFFFAOYSA-N	162.236	1.923	0	50	ADAA	
CCN(CC)c1ncc(C=O)s1	3885094	KMNXYBHVYDCCNC-UHFFFAOYSA-N	184.264	1.802	0	50	ADAA	in-vitro
COC(=N)c1ccccn1	5354018	NEGQCMNHXHSFGU-UHFFFAOYSA-N	136.154	1.053	0	50	ADAA	in-vitro
c1cncc(O[C@H]2CCCNC2)c1	13704010	GHJPZQCAVQYABA-JTQLQIEISA-N	178.235	1.212	0	50	ADAA	in-vitro
Cc1cc(=O)n2c(C)cccc2n1	15781923	UPQKNTNJVQSGIH-UHFFFAOYSA-N	174.203	1.311	0	50	ADAA	in-vitro
Cc1nn(C(C)C)c(C)c1N	19869420	YWDXPQXEGATNSX-UHFFFAOYSA-N	153.229	1.663	0	50	ADAA	in-vitro
Cc1nc(C(=O)O)c2ccccn12	20222654	UESQBBQFFFSRIZ-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
Cc1ccc(F)c(NC(=S)NN)c1	20471987	SALMGESSCNQKPF-UHFFFAOYSA-N	199.254	1.294	0	50	ADAA	in-vitro
Cc1cc(CCN)cc(C)n1	26460044	SVHQGCGNRHMJSD-UHFFFAOYSA-N	150.225	1.200	0	50	ADAA	
Cn1ncc2c(C=O)cccc21	30677782	SONWSIAHVBTXPB-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
OCc1ccnc(C(F)(F)F)c1	35569982	UOQWDROTEICSEX-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	
Nc1nc(Cl)cnc1Cl	39614279	CJXBBQKTUJXSGF-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
Nc1ccc2[nH]ncc2c1Cl	42689608	BLWKYVXJPMQSPE-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
Clc1nc(Cl)c2[nH]ncc2n1	72194447	VZKKWJMYABEAEE-UHFFFAOYSA-N	189.005	1.660	0	50	ADAA	in-vitro
O=C(O)C1(c2cccnc2)CC1	82046522	HYEMICHUSHXQTM-UHFFFAOYSA-N	163.176	1.198	0	50	ADAA	in-vitro
O[C@@H]1C=C[C@@H]2C[C@@H]2CCC1	104289851	CJQSZWUWXGXLIW-YIZRAAEISA-N	138.210	1.724	0	50	ADAA	
COC1=N[C@H]2C=C[C@@H]3[C@H]1[C@@H]3C(C)=C2	216344282	PZMVEBRMKWMZAM-QEYWKRMJSA-N	175.231	1.792	0	50	ADAA	
Nc1cnc2c(Cl)cccc2n1	217507454	BWQHDBZIQZDFCY-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	
CC(C)[C@@H]1NC(=O)C12CCCC2	299805271	GQLVLYDHEIOTQD-QMMMGPOBSA-N	167.252	1.701	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CC[C@H](C1)O2	306379075	PQTLQJVGJFXEET-KVSKUHBBSA-N	156.181	1.029	0	50	ADAA	
C=CC(=O)N[C@H](C)c1ccnc(C)n1	1875366583	DDEWTUIPQDNNIU-SSDOTTSWSA-N	191.234	1.148	0	50	ADAA	
O=C(O)[C@@H](O)c1cc(F)ccc1F	405100	PATKDMCCMCSATF-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	in-vitro
CN(C)C1CCCCC1	1640007	SVYKKECYCPFKGB-UHFFFAOYSA-N	127.231	1.881	0	50	ADAA	in-vitro
c1ccc([C@@H]2CCNC2)nc1	2386729	STXABSODTGKUAK-MRVPVSSYSA-N	148.209	1.159	0	50	ADAA	in-vitro
C[C@H](C(=O)O)n1nc2ccccc2n1	2584218	VVFDXKZSXMHONU-ZCFIWIBFSA-N	191.190	1.077	0	50	ADAA	
CCc1ccc(O)c(C=O)c1	4290796	XSTCLZHMZASDDK-UHFFFAOYSA-N	150.177	1.767	0	50	ADAA	
O=Cc1nc(-c2ccccc2)no1	19089715	OILKDGOSWNDPRG-UHFFFAOYSA-N	174.159	1.549	0	50	ADAA	in-vitro
CC(C)Cc1cc(C(=O)O)on1	19089771	RMWIOKNXSJKWNK-UHFFFAOYSA-N	169.180	1.571	0	50	ADAA	in-vitro
Cc1c(C=O)c(C)n(C)c1C	22122309	JGQKLLSCCLQIFD-UHFFFAOYSA-N	151.209	1.763	0	50	ADAA	in-vitro
O=C1C[C@@H](c2ccccc2)CCN1	23508882	YZUKXJQGAVJSTK-JTQLQIEISA-N	175.231	1.680	0	50	ADAA	in-vitro
Cc1c2ccc(N)cc2nn1C	31777127	PVNVSSNARYHLRF-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	in-vitro
COC(=O)c1cccc(OC)c1F	32191993	GRWBDUGTSMVZOH-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	
O=C1NCc2ccc(Cl)cc21	39237328	VCEOKEOSVQLRNW-UHFFFAOYSA-N	167.595	1.583	0	50	ADAA	in-vitro
COC(=O)C12CCC(CO)(CC1)CC2	66354245	CNDFZCWNUACFHZ-UHFFFAOYSA-N	198.262	1.492	0	50	ADAA	
CC(=O)[C@](C)(O)Cc1ccccc1	142914272	DNRMAAJDFACPOV-LLVKDONJSA-N	178.231	1.569	0	50	ADAA	
Cc1nc(C(=O)NCC2CC2)co1	143583698	KHTOBXXWNBMMTD-UHFFFAOYSA-N	180.207	1.123	0	50	ADAA	
C[C@]1(F)C[C@H](C(=O)O)C1	147153072	ZABOQQDLGWHBIE-DTXYKFKXSA-N	132.134	1.209	0	50	ADAA	
N[C@H]1CCNC[C@H]1c1ccccc1	204219469	DOJORIDZMVYZRG-QWRGUYRKSA-N	176.263	1.091	0	50	ADAA	
NCc1cccc(-c2ncco2)c1	212580034	DNICQJDLNHBNCU-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	
CC12[C@@H]3C[C@H]3CC3[C@@H]1[C@@H]32	216416177	BCXBGPHFIQEERC-KTGWDRLDSA-N	120.195	1.908	0	50	ADAA	
Oc1ccc(-n2ccnc2)cc1	66090	CYKCUAPYWQDIKR-UHFFFAOYSA-N	160.176	1.578	0	50	ADAA	in-vivo
CN(C)CCOC(=O)c1ccccc1	301115	KJSGODDTWRXQRH-UHFFFAOYSA-N	193.246	1.405	0	50	ADAA	in-vitro
O=C(O)c1occc1Br	334387	UZBGSJZFBUOJNE-UHFFFAOYSA-N	190.980	1.740	0	50	ADAA	
CCO[P@@H](=O)c1ccccc1	395599	UNUJZVUJPIOMGH-UHFFFAOYSA-N	170.148	1.823	0	50	ADAA	
OCc1cc(F)c(F)cc1F	403442	NRXZCCOHXZFHBV-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
CC(=O)n1nc(C)cc1C	1399769	XDYMIRMFIZXRQH-UHFFFAOYSA-N	138.170	1.160	0	50	ADAA	in-vitro
Cc1cc(N)c(C(=O)O)cc1C	1686187	REBBDMHTSKPGCO-UHFFFAOYSA-N	165.192	1.584	0	50	ADAA	
CCCCOC(=O)C[C@@H]1CCCN1C	2160017	DDOKJYBDDYKGIL-JTQLQIEISA-N	199.294	1.814	0	50	ADAA	
Cc1ccc(-c2nnn[nH]2)cc1	5046002	BCCJIAZPYBJASR-UHFFFAOYSA-N	160.180	1.175	0	50	ADAA	biogenic,in-vitro
O=Cc1ccc2cccnc2c1O	13283421	HGNLFMRNEFPDHZ-UHFFFAOYSA-N	173.171	1.753	0	50	ADAA	in-vitro
CC/C=C\CCOC(=O)[C@H](C)O	14507033	NNLLMULULOBXBY-LGYSABEFSA-N	172.224	1.267	0	50	ADAA	endogenous,in-man
CNCc1ccc(F)c(F)c1	20281267	MMNUIVWEFIBTRB-UHFFFAOYSA-N	157.163	1.684	0	50	ADAA	in-vitro
CC(=O)c1ccc(N)c(F)c1	20310704	HAGOSDNWHSSVDX-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
O=C1NC(=O)[C@@H](c2cccc(F)c2)O1	27864948	YUNUZICDVVRCRV-SSDOTTSWSA-N	195.149	1.133	0	50	ADAA	
Nc1ncnc2ccsc12	37382703	QIZMFTNGJPBSBT-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
CCC[C@@H](N)c1ccncc1	37466428	UVQRWTNCVQBRPK-SECBINFHSA-N	150.225	1.882	0	50	ADAA	
c1ccc2c(c1)Cn1cncc1-2	39038272	PNYPJSJTDDEXRR-UHFFFAOYSA-N	156.188	1.912	0	50	ADAA	in-vitro
COc1ccc(Cl)c(C(=O)O)n1	44787403	WFMJTDBJJUEDDH-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
CN1C(=O)C[C@H](CN)c2ccccc21	67425317	VTDKDLCOJRFGIB-MRVPVSSYSA-N	190.246	1.095	0	50	ADAA	in-vitro
COc1ccc2c(c1)NCCN2	76887663	SXRFQDARJDXESM-UHFFFAOYSA-N	164.208	1.533	0	50	ADAA	
CCOC[C@@H]1CCCC1=O	86527521	PVOKJPVRKSCABZ-ZETCQYMHSA-N	142.198	1.392	0	50	ADAA	in-vitro
COc1ccc(C(F)(F)CO)cc1	95470345	MXSBRZRLYBDTNH-UHFFFAOYSA-N	188.173	1.779	0	50	ADAA	in-vitro
Nc1cc(Cl)c2c(c1)OCCO2	196401283	BPHSLNIDKYEFMN-UHFFFAOYSA-N	185.610	1.693	0	50	ADAA	
C[C@@H](O)c1cccc(C=O)c1	200904619	CFIXBVCCQDUDPW-SSDOTTSWSA-N	150.177	1.552	0	50	ADAA	
O=Cc1ccc(S)c(C(=O)O)c1	669372664	VVUPFZBZSNWFLD-UHFFFAOYSA-N	182.200	1.486	0	50	ADAA	
CC1(C)C[C@@H]2[C@@H](CN1)C2(F)F	1857782949	FNCQYSOOYHUQAA-PHDIDXHHSA-N	161.195	1.640	0	50	ADAA	
CCOc1ccc(C(=O)O)cc1OC	335431	LBYKODYNFRCBIR-UHFFFAOYSA-N	196.202	1.792	0	50	ADAA	biogenic,in-vitro
Cc1ccc(C)c(NC=O)c1	394989	MVFXOAIGZVRARG-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	
NCCc1ccccc1Cl	407079	RZBOMSOHMOVUES-UHFFFAOYSA-N	155.628	1.841	0	50	ADAA	in-vitro
c1ccc2[nH]c([C@@H]3CCCN3)nc2c1	572722	FHGVBMUGKDNVNB-JTQLQIEISA-N	187.246	1.987	0	50	ADAA	in-vitro
CCNc1cc(Cl)nc(N)n1	1590016	BVMACTVHXCMJBD-UHFFFAOYSA-N	172.619	1.144	0	50	ADAA	
OCc1ccc(Cl)cc1F	2512516	XUZRWKWJKDCQNA-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
C[C@]1(Br)CCOC1=O	4975364	MXEVTHILFFSWOG-YFKPBYRVSA-N	179.013	1.087	0	50	ADAA	in-vitro
O=C(O)[C@@H](O)CCc1ccccc1	4975923	JNJCEALGCZSIGB-VIFPVBQESA-N	180.203	1.065	0	50	ADAA	in-vitro
COc1ccccc1-c1cc(N)[nH]n1	5155448	QRAXSEJMMGAXBS-UHFFFAOYSA-N	189.218	1.668	0	50	ADAA	in-vitro
CCC(=O)NCc1ccccc1OC	5307266	VXIZTZHWSGSSLB-UHFFFAOYSA-N	193.246	1.721	0	50	ADAA	
NC(=S)Nc1ccccc1F	6095140	WYVZQQOFMQRNPF-UHFFFAOYSA-N	170.212	1.481	0	50	ADAA	in-vitro
NCC[C@@H](O)c1ccccc1	6116184	PHIYHIOQVWTXII-SECBINFHSA-N	151.209	1.069	0	50	ADAA	in-vitro
CCOC(Cn1ccnc1)OCC	6658044	UQTQTELOLYOJRS-UHFFFAOYSA-N	184.239	1.282	0	50	ADAA	in-vitro
C1=C(c2c[nH]c3ncccc23)CCNC1	8780032	OQDGBIQQFFTLKL-UHFFFAOYSA-N	199.257	1.940	0	50	ADAA	biogenic,in-vitro
C[C@H]1Oc2cc(N)ccc2N(C)C1=O	11757334	OIQGECPSMWFOCC-ZCFIWIBFSA-N	192.218	1.013	0	50	ADAA	in-vitro
COc1ccc(O[C@@H](C)CN)cc1	11946107	HIWWBKQBOHWJIM-QMMMGPOBSA-N	181.235	1.421	0	50	ADAA	in-vitro
NC1CCCCC1	12358775	PAFZNILMFXTMIY-UHFFFAOYSA-N	99.177	1.278	0	50	ADAA	endogenous,investigational
C/C=C\CC(=O)OC	13509394	KJALUUCEMMPKAC-ARJAWSKDSA-N	114.144	1.126	0	50	ADAA	
Cc1cccc2c(=O)[nH]cnc12	16125190	GZRXSFZDLGKFLN-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
Cc1cccc(CN2CCNCC2)c1	19735175	VTEOTZPEMDQENX-UHFFFAOYSA-N	190.290	1.400	0	50	ADAA	in-vitro
O=Cc1ccc2ncoc2c1	35569664	AAXBJXNWZVAVDH-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	in-vitro
O=C(c1ccccn1)C(F)(F)F	39054872	WBDGOEPVBPCRLY-UHFFFAOYSA-N	175.109	1.827	0	50	ADAA	
Cc1c(F)cccc1NC(N)=S	43321513	ZHLWJSYVZICLLM-UHFFFAOYSA-N	184.239	1.790	0	50	ADAA	
Cc1c2cc(CN)ccc2nn1C	95707212	SRNRGINATDNXSY-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	
Nc1cnc2[nH]nc(C3CCC3)c2c1	116612790	GARONWIYASFVRC-UHFFFAOYSA-N	188.234	1.808	0	50	ADAA	
O=Cc1ccc(CF)nc1	144341577	QRWJTYLLMHKHAI-UHFFFAOYSA-N	139.129	1.364	0	50	ADAA	
O=C(O)CC[C@@H]1CCCCNC1	144963201	BQPMVADLPWDNLY-QMMMGPOBSA-N	171.240	1.241	0	50	ADAA	
C[C@H]1CC[C@](N)(CO)c2ccccc21	167497643	JURCSVPNGRJHOL-CABZTGNLSA-N	191.274	1.730	0	50	ADAA	
OC[C@]1(CC2CC2)CCCNC1	205361972	OTTPIZQTOZWLTG-JTQLQIEISA-N	169.268	1.149	0	50	ADAA	
COC(=O)c1cc[nH]c1C(C)C	238860520	ZQFOQRVAFCDPPT-UHFFFAOYSA-N	167.208	1.925	0	50	ADAA	in-vitro
CNCc1cnc(-n2cccn2)s1	306954307	NVHKWWMZDABWIZ-UHFFFAOYSA-N	194.263	1.048	0	50	ADAA	
OC1=COc2nc(Cl)ccc2N1	585672425	SYDDLRBXUOAQEB-UHFFFAOYSA-N	184.582	1.896	0	50	ADAA	
COC(C)(C)[C@H]1CC[C@H](N)CC1	606301556	KKGOPTSEUZNSEV-KYZUINATSA-N	171.284	1.929	0	50	ADAA	
CC(C)C(=O)c1ncc(CO)s1	757125663	SGJFKXRCUHODEJ-UHFFFAOYSA-N	185.248	1.474	0	50	ADAA	
CC(=O)Nc1ccc(S)cc1	156196	AYEQJLOHMLYKAV-UHFFFAOYSA-N	167.233	1.934	0	50	ADAA	
O=Cc1cccc2nsnc12	158654	ANVJARPTPIVPRC-UHFFFAOYSA-N	164.189	1.504	0	50	ADAA	
c1ccc(-c2cc[nH]n2)nc1	165461	HKEWOTUTAYJWQJ-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
CCC[C@H](O)c1ccc[n+]([O-])c1	397401	CVQSIKDLYPYIJN-VIFPVBQESA-N	167.208	1.154	0	50	ADAA	
NC(=O)NC(=S)Nc1ccccc1	400569	JCUXEEBSEWQOTC-UHFFFAOYSA-N	195.247	1.052	0	50	ADAA	
COc1ccccc1CNCCCO	1674398	WTAVVEWYSBIMAF-UHFFFAOYSA-N	195.262	1.167	0	50	ADAA	
Cc1[nH]c2ccccc2c1C(N)=O	2512427	QKWLFJZXUBMFLU-UHFFFAOYSA-N	174.203	1.575	0	50	ADAA	in-vitro
CCCN1CCC(=O)CC1	2539359	YGDZKYYCJUNORF-UHFFFAOYSA-N	141.214	1.061	0	50	ADAA	in-vitro
NCC1CCCC1	2598947	UBLYEVLMRSPMOG-UHFFFAOYSA-N	99.177	1.135	0	50	ADAA	in-vitro
NCC1Cc2ccccc2C1	2599350	COWVOJUAZGKGRQ-UHFFFAOYSA-N	147.221	1.360	0	50	ADAA	in-vitro
CCCCSC[C@H](O)COCC	2875089	JJFVINIJIFAVCI-SECBINFHSA-N	192.324	1.917	0	50	ADAA	
CC(C)[C@H]1C(=O)C[C@@H](C)CN1C	4005475	ALCOISCHVBFFNS-SCZZXKLOSA-N	169.268	1.552	0	50	ADAA	
CC(C)(C)c1cc(CN)n[nH]1	4244007	UPXAEMPLVMJWAL-UHFFFAOYSA-N	153.229	1.166	0	50	ADAA	in-vitro
CCn1nc2c(c1C(=O)O)CCCC2	6677965	SKWGJKUOJHNXHI-UHFFFAOYSA-N	194.234	1.480	0	50	ADAA	
NC(=S)N1CCc2ccccc2C1	19089032	JZQZVILRSLXZCO-UHFFFAOYSA-N	192.287	1.288	0	50	ADAA	in-vitro
COc1cc(CO)cc(Cl)n1	21987805	LGAAPDVGNCACDI-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	in-vitro
COc1cccc(C2CNC2)c1	44135316	YJTDGRXXGYJQHZ-UHFFFAOYSA-N	163.220	1.382	0	50	ADAA	in-vitro
COC(=O)c1cc(N(C)C)ccc1O	71773699	WRTZVXVFDFCDRD-UHFFFAOYSA-N	195.218	1.245	0	50	ADAA	
CN(C)C(=O)Cc1cccc(Cl)c1	71773983	JUZWVIWMTKAKFY-UHFFFAOYSA-N	197.665	1.971	0	50	ADAA	
O=C1OC[C@@H]2C[C@@]12c1ccccc1	100015421	WZGFIZUMKYUMRN-ONGXEEELSA-N	174.199	1.501	0	50	ADAA	in-vitro
COCc1ccc([C@@H]2COCCN2)o1	164053091	QABPWQZXHNZQBC-VIFPVBQESA-N	197.234	1.087	0	50	ADAA	
CC(C)CN(C)C#N	168163144	NKRCSQBPXBOCRE-UHFFFAOYSA-N	112.176	1.055	0	50	ADAA	
CCOC(=O)[C@]1(N)CC12CCCCC2	261164355	XXPMLNDCHXDONZ-LLVKDONJSA-N	197.278	1.601	0	50	ADAA	
O=C(N[C@H]1CC=CCC1)N1CC(F)C1	335671656	ODMJFFLQYLRMKB-VIFPVBQESA-N	198.241	1.458	0	50	ADAA	
CC(C)=Cc1cnc2n1CCOC2	952884368	ZFPDOOOFASZFDP-UHFFFAOYSA-N	178.235	1.837	0	50	ADAA	
O=C1C[C@H](C(=O)O)[C@@H](C(F)(F)F)C1	1536219859	UTZCOSPGLOOCAS-WHFBIAKZSA-N	196.124	1.229	0	50	ADAA	
O=C(O)c1cccc(Cl)n1	39491	ZLKMOIHCHCMSFW-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
C[C@@H]1CCc2nccnc21	155721	YZEFQPIMXZVPKP-ZCFIWIBFSA-N	134.182	1.526	0	50	ADAA	endogenous,in-man
CCOC(=O)c1snnc1C	159323	AHPXTXGCMLOXGA-UHFFFAOYSA-N	172.209	1.023	0	50	ADAA	in-vitro
CCC(C)(C)O	1481970	MSXVEPNJUHWQHW-UHFFFAOYSA-N	88.150	1.167	0	50	ADAA	endogenous,world
O=C(O)C1[C@H]2CCCC[C@H]12	1578883	PNTAWGJKWLLAAW-WDSKDSINSA-N	140.182	1.507	0	50	ADAA	in-vitro
CCC(=O)CCC(C)=O	2039301	HGRGPAAXHOTBAM-UHFFFAOYSA-N	128.171	1.335	0	50	ADAA	
O=C1C[C@@H](c2ccccc2)N1	2577477	MWKMQPSNTJCASD-QMMMGPOBSA-N	147.177	1.248	0	50	ADAA	in-vitro
CC(C)[C@@H]1CCCCN1	2582614	UGZMDPJPZIDCOA-QMMMGPOBSA-N	127.231	1.785	0	50	ADAA	in-vitro
Cc1ccccc1[C@@H](N)C(=O)O	4204150	FLYIRERUSAMCDQ-MRVPVSSYSA-N	165.192	1.079	0	50	ADAA	in-vitro
OC[C@@H]1CCc2ccccc2O1	4287723	KDLVSGWUKFJFTL-VIFPVBQESA-N	164.204	1.373	0	50	ADAA	in-vitro
CC(C)[C@H]1NCCn2cccc21	4383804	IXSCLQGZEVLNPL-SNVBAGLBSA-N	164.252	1.788	0	50	ADAA	in-vitro
O=C(O)C1(c2ccc(F)cc2)CC1	6677804	NGVPHOXWSFIYNV-UHFFFAOYSA-N	180.178	1.942	0	50	ADAA	in-vitro
Cc1ccnc(C)c1	8294954	JYYNAJVZFGKDEQ-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	endogenous,in-man
O=C(O)CNc1cccc(F)c1	8730569	MUADOXKIIFHTSR-UHFFFAOYSA-N	169.155	1.322	0	50	ADAA	in-vitro
OCc1cnc2cc[nH]c2c1	14401114	PHEOXCPRDIGDAZ-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
CC(C)Nc1cncc(Cl)n1	15021357	PIWWMTHWFUORGE-UHFFFAOYSA-N	171.631	1.950	0	50	ADAA	in-vitro
COC(=O)[C@@H](N)c1ccc(Cl)cc1	20246689	WEWZTDMEYWXSRG-QMMMGPOBSA-N	199.637	1.513	0	50	ADAA	biogenic,in-vitro
C[C@H]1CNCc2ccccc21	20971889	TWIPIAJYKZMIPL-QMMMGPOBSA-N	147.221	1.893	0	50	ADAA	in-vitro
CC(C)C/C=C/C(=O)O	21997294	FTHUQCQZQRXJLF-HWKANZROSA-N	128.171	1.673	0	50	ADAA	in-vitro
O=S(=O)(O)/C=C\c1ccccc1	31302589	AGBXYHCHUYARJY-SREVYHEPSA-N	184.216	1.545	0	50	ADAA	
Cc1cccc2[nH]c(C(=O)O)nc12	33358833	OBQMQANOQQJNFK-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
COc1ccc(Cl)nc1OC	35270380	RIBNMZVQKQHUSA-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C[C@@H]1CCCN1	38266263	ATXGOHFUKJHAJB-QMMMGPOBSA-N	185.267	1.470	0	50	ADAA	in-vitro
CC(C)c1nnc(O)s1	39140540	BHDJAZDRPCNHLO-UHFFFAOYSA-N	144.199	1.367	0	50	ADAA	in-vitro
CC1C=CC(C(=O)O)C=C1	45069451	GPDYVXSUIDBAIP-UHFFFAOYSA-N	138.166	1.449	0	50	ADAA	
O=C(O)c1ccnc(C(F)(F)F)n1	66327934	HGFBZPMMYNDNLR-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	
Nc1cc(F)nc(F)c1Cl	71793130	PQARVFBBRZLDTQ-UHFFFAOYSA-N	164.542	1.595	0	50	ADAA	
COC(=O)c1cncc(SC)c1	90513688	MCBPMUHKVUPWEH-UHFFFAOYSA-N	183.232	1.590	0	50	ADAA	in-vitro
O=C1CCC12CCCC2	95836095	SCXSEYWVNBAKBH-UHFFFAOYSA-N	124.183	1.910	0	50	ADAA	
CC(C)(N)[C@H]1CC[C@](C)(N)CC1	100438860	KOGSPLLRMRSADR-WAAGHKOSSA-N	170.300	1.631	0	50	ADAA	
COC(=O)c1ccc(OC)c(C)n1	202284305	KNHDIULGDLMXFQ-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	
COC(=O)c1c(Cl)ccnc1C	214888640	PMWJYAHNDINWIY-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	
C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@@H]1[C@@H]32	216452787	DCTAOWVAPKXFEG-SSSAOXCUSA-N	174.243	1.912	0	50	ADAA	
OCCc1cn2ccc(F)cc2n1	219834849	MXFCNQCABDNBHZ-UHFFFAOYSA-N	180.182	1.008	0	50	ADAA	
Nc1cc(CO)c(C(F)(F)F)cn1	238663034	GCNMVALAEXKYDY-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
N=C(N)[C@@H]1CCC(F)(F)C1	300758712	VPBQLIGLGAIEMB-SCSAIBSYSA-N	148.156	1.358	0	50	ADAA	
O=C1CCC(F)(F)C[C@H]1F	536955224	OJBFFBILNCCTEQ-SCSAIBSYSA-N	152.115	1.713	0	50	ADAA	
O=Cc1c(O)cccc1-n1cccn1	1775956546	MPUKMWKHHZCQBZ-UHFFFAOYSA-N	188.186	1.390	0	50	ADAA	
OC1(CN[C@H]2C[C@@H]3C=CC[C@H]23)CCC1	1775992836	NNYSBKBUSIRYGX-DCAQKATOSA-N	193.290	1.456	0	50	ADAA	
COC(=O)c1cscc1N	82364	BUFZZXCVOFBHLS-UHFFFAOYSA-N	157.194	1.117	0	50	ADAA	in-vitro
NC(=O)c1nc2ccccc2s1	107957	LYASTVLDAJIXBL-UHFFFAOYSA-N	178.216	1.395	0	50	ADAA	in-vitro
CCOc1ccc(CC(=O)O)cc1	225417	ZVVWZNFSMIFGEP-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	in-vitro
CCSc1cncc(C(=O)O)n1	333046	FRMBIAOUEAWTMH-UHFFFAOYSA-N	184.220	1.287	0	50	ADAA	in-vitro
CC(C)(C)NC(=O)C(C)(C)C	402592	GFONROXQFASPMJ-UHFFFAOYSA-N	157.257	1.947	0	50	ADAA	
Cc1ccc2nccnc2c1	1682515	OSRARURJYPOUOV-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	
S=C1NCC2(CCCCC2)N1	3635603	DEDAVCXMGAYECA-UHFFFAOYSA-N	170.281	1.167	0	50	ADAA	
CCOC(=O)c1coc(Cl)n1	4198748	SYWQOPRAPDMWMC-UHFFFAOYSA-N	175.571	1.505	0	50	ADAA	in-vitro
O=C1OCC[C@H]1C(F)(F)F	4283667	QNGJRLKMHRKJJL-GSVOUGTGSA-N	154.087	1.112	0	50	ADAA	in-vitro
CN(C)Cc1ccc(CN(C)C)cc1	4798137	RHEIHVJNIMFDKB-UHFFFAOYSA-N	192.306	1.810	0	50	ADAA	
COC(=O)c1cnc2[nH]ccc2c1	6643332	HUOFVBYYMPMLBQ-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
O=Cc1ccnc(F)c1	8698252	WOLIMEQXFWSBTE-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	in-vitro
Fc1ccc2[nH]ccc2n1	14984292	VFMNGOFEWIVDMH-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CC(C)C(=O)Nc1cccc(CN)c1	15554279	IUIQBJCTFVOUHC-UHFFFAOYSA-N	192.262	1.740	0	50	ADAA	in-vitro
S=c1cc[nH]cc1	19486821	FHTDDANQIMVWKZ-UHFFFAOYSA-N	111.169	1.744	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c[nH]1	26897380	COMZOQAWNKVQEZ-UHFFFAOYSA-N	125.127	1.021	0	50	ADAA	in-vitro
NC(=O)CCCOc1ccc(F)cc1	33432905	XTZDDXIQIAMJCO-UHFFFAOYSA-N	197.209	1.470	0	50	ADAA	in-vitro
CCc1ccc(N)nc1	33965991	OQTNJLQWOVTCPV-UHFFFAOYSA-N	122.171	1.226	0	50	ADAA	in-vitro
COC(=O)C[C@@H](C)N1CCCC1	35751157	CLIFHFGCXTXFLR-MRVPVSSYSA-N	171.240	1.034	0	50	ADAA	
CCC[C@H](N)c1ccncc1	37466426	UVQRWTNCVQBRPK-VIFPVBQESA-N	150.225	1.882	0	50	ADAA	
Cc1nccc2cc[nH]c12	39205391	VJGXVQYLRZDTLP-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
NC[C@H](F)c1ccccc1	39258264	BNBAGEDGPDCSJP-QMMMGPOBSA-N	139.173	1.656	0	50	ADAA	in-vitro
Cc1cnc(Br)nc1	40448305	KYCGEJNZMHUBMX-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	in-vitro
Nc1cccc(O)c1F	66309395	XOHHXAVXXARHDY-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
c1cc([C@@H]2CCCN2)no1	66323466	KZNBAFGPZDBPKD-LURJTMIESA-N	138.170	1.099	0	50	ADAA	in-vitro
CNC(=O)c1ccc(Cl)cc1F	70187162	TVLUSSIPJPELLT-UHFFFAOYSA-N	187.601	1.839	0	50	ADAA	
CC(C)(O)C(F)F	78691606	SFRBRCGHCPIOKB-UHFFFAOYSA-N	110.103	1.022	0	50	ADAA	
Nc1nc(Cl)ncc1C(F)(F)F	95929507	PJQOTFJZZMWUMS-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	in-vitro
Cc1cnc2nc(C)c(C(=O)O)n2c1	97447442	FXQXVFFEGMKBJD-UHFFFAOYSA-N	191.190	1.044	0	50	ADAA	
OCc1ncc(C(F)(F)F)cc1F	98086081	GIWSPFNMLIYZKI-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	in-vitro
OCc1cc(O)ccc1F	142666519	MDGNKMOOSLLPBM-UHFFFAOYSA-N	142.129	1.024	0	50	ADAA	
CNC(=O)[C@@H](C)c1ccc(F)cc1	147740779	GXDXGQQVPCUCNQ-ZETCQYMHSA-N	181.210	1.675	0	50	ADAA	
CC(=O)COc1ccsc1C(C)=O	170598581	OVZCCDPSOZFYKW-UHFFFAOYSA-N	198.243	1.919	0	50	ADAA	
O[C@@H]1[C@H]2C[C@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247703159	BECGEIYXMOEHAM-RPWLKSISSA-N	150.221	1.269	0	50	ADAA	
Nc1nocc1C1CC1	257858274	UNVTVJQYZDLDRV-UHFFFAOYSA-N	124.143	1.134	0	50	ADAA	
CCN(CC)C(=O)n1ccc(=N)cc1	379714667	UBFORGANDGMYPX-UHFFFAOYSA-N	193.250	1.277	0	50	ADAA	
COc1ccc(/C=C/C(=O)O)cc1	77999	AFDXODALSZRGIH-QPJJXVBHSA-N	178.187	1.793	0	50	ADAA	endogenous,in-man
Cc1nc2ccccc2c(=O)o1	114133	WMQSKECCMQRJRX-UHFFFAOYSA-N	161.160	1.496	0	50	ADAA	biogenic,in-vitro
O=C(O)C[C@@H](C(=O)O)c1ccccc1	155877	LVFFZQQWIZURIO-MRVPVSSYSA-N	194.186	1.330	0	50	ADAA	in-vitro
O=C(O)c1ccc2ncccc2c1	158605	VXGYRCVTBHVXMZ-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCC(=O)C1	163659	YLRVJPQVDQQBOX-ZETCQYMHSA-N	170.208	1.309	0	50	ADAA	in-vitro
c1ccc2c(c1)C[C@H]1COCO[C@H]21	225821	CZSXBBWOROMVEW-ONGXEEELSA-N	176.215	1.904	0	50	ADAA	
O=Cc1ccc(C(=O)O)s1	334108	VFEAMMGYJFFXKV-UHFFFAOYSA-N	156.162	1.259	0	50	ADAA	in-vitro
O=C(O)C=C1CCCC1	398912	CGXLEHPBUZPLAZ-UHFFFAOYSA-N	126.155	1.571	0	50	ADAA	in-vitro
CCC(CC)COC(C)=O	409361	HQLKZWRSOHTERR-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
COC(=O)c1c(C)c[nH]c1C	494364	WTRAMBVKRHNQQU-UHFFFAOYSA-N	153.181	1.418	0	50	ADAA	in-vitro
CCN(CC)CC	1242720	ZMANZCXQSJIPKH-UHFFFAOYSA-N	101.193	1.348	0	50	ADAA	endogenous,in-man
CC[C@](N)(C(=O)O)c1ccc(F)cc1	1669708	LMDGQKYLPGTGPR-SNVBAGLBSA-N	197.209	1.474	0	50	ADAA	in-vitro
Clc1ccnnc1Cl	1699062	JADVVTZXHQUFLS-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)[C@@H](N)CC2	2512929	PMFJDFRZFOSMSM-VIFPVBQESA-N	193.246	1.650	0	50	ADAA	in-vitro
N[C@@H]1CCc2ccc(F)cc21	3812801	KZXWOWJBKSZXAL-SECBINFHSA-N	151.184	1.772	0	50	ADAA	in-vitro
CC[C@H](C)NC(=O)c1ccco1	5468658	SBXCRLMTSYIXPE-ZETCQYMHSA-N	167.208	1.808	0	50	ADAA	
CCCNC(=O)c1cccnc1Cl	6043317	UPOCZVXEQZKZKE-UHFFFAOYSA-N	198.653	1.875	0	50	ADAA	in-vitro
Cn1ccc2ccc(CN)cc21	12370287	MVVXKNQNGUHIDO-UHFFFAOYSA-N	160.220	1.637	0	50	ADAA	in-vitro
C/N=c1\ssc(=S)n1C	12408661	NTBGCUDCUVQJHI-HYXAFXHYSA-N	178.307	1.408	0	50	ADAA	
CCCNC1CCOCC1	20595311	ZWCXQKMDYCVHJT-UHFFFAOYSA-N	143.230	1.165	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1	21984673	XRZWVSXEDRYQGC-ZJUUUORDSA-N	197.278	1.629	0	50	ADAA	in-vitro
C[C@@H]1CNC(c2cccc(O)c2)=N1	25723875	AEHOWRYUNAJHNM-SSDOTTSWSA-N	176.219	1.131	0	50	ADAA	
O=NN1CCN(c2ccccc2)CC1	33505945	FISCVUKZOKHQGD-UHFFFAOYSA-N	191.234	1.490	0	50	ADAA	in-vitro
CSc1ccc(OCCN)cc1	36245284	OBQCIKNPWDQZBQ-UHFFFAOYSA-N	183.276	1.746	0	50	ADAA	in-vitro
COC(=O)c1cc(Cl)ncc1F	47202570	SRNIKBWSSVPZDX-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
COC(=O)c1cc(N)c(C)c(F)c1	47843765	RJOUOVXYOQFISW-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	in-vitro
C=Cc1cc(OC)ccn1	60119235	JDCZVPGVCBQBDL-UHFFFAOYSA-N	135.166	1.733	0	50	ADAA	in-vitro
N[C@@H]1CCc2ccc(F)cc2C1	71606936	WWEGVSHNWGNDIX-SNVBAGLBSA-N	165.211	1.642	0	50	ADAA	in-vitro
N[C@H]1COc2cc(F)ccc21	75882303	VPNZYZSGRZXDBR-ZETCQYMHSA-N	153.156	1.218	0	50	ADAA	
COc1ccc(NC=O)cc1Cl	83145682	ARSFVEZSXDJSEU-UHFFFAOYSA-N	185.610	1.917	0	50	ADAA	
Cn1ccc2ccc(C(=O)O)nc21	142870566	SQWBWWKSKVGXAC-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	
CN1CCc2cc(O)c(F)cc2C1	149902768	JBLMCJQZTLWWGX-UHFFFAOYSA-N	181.210	1.519	0	50	ADAA	
COc1cc(O)c(C=O)cc1F	211756251	RTVJRZMNNIHDFJ-UHFFFAOYSA-N	170.139	1.352	0	50	ADAA	
OC[C@@]12CCCC[C@@H]1NCCC2	215128333	BKGCNMBKYIKJML-UWVGGRQHSA-N	169.268	1.291	0	50	ADAA	
CCOc1cc(C(=O)O)c(F)cn1	261507269	GYRJYVIAPHVUJC-UHFFFAOYSA-N	185.154	1.318	0	50	ADAA	in-vitro
CN(C)[C@](C)(CC(=O)O)C1CCC1	379039008	MMULEWSQQDUJDJ-SNVBAGLBSA-N	185.267	1.582	0	50	ADAA	
CCN(CC)[C@H]1[C@H]2CC[C@H]1NC2	601012415	GKEHVEGQHGXWQQ-AEJSXWLSSA-N	168.284	1.079	0	50	ADAA	
O=C(O)C1=CC2(CCOCC2)C1	1535639479	FMKONLBPXKVUFK-UHFFFAOYSA-N	168.192	1.198	0	50	ADAA	
CCC[C@@H](CC)NC(N)=O	409821	DHUHYTWTWVDQJQ-ZCFIWIBFSA-N	144.218	1.233	0	50	ADAA	
CC(C)CCO	896830	PHTQWCKDNZKARW-UHFFFAOYSA-N	88.150	1.025	0	50	ADAA	endogenous,in-man
CCNc1nc(C)nc(OCC)n1	2037339	AFGWGIRVJYUUMY-UHFFFAOYSA-N	182.227	1.011	0	50	ADAA	
O=C(O)c1ccc(Cl)cn1	2599023	GJLOKYIYZIOIPN-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
O[C@@H]1CCc2ccccc2C1	4262126	JWQYZECMEPOAPF-SNVBAGLBSA-N	148.205	1.536	0	50	ADAA	in-vitro
CCCc1cc(=O)[nH]c(SC)n1	5129291	ICULGBASIPYTCI-UHFFFAOYSA-N	184.264	1.444	0	50	ADAA	in-vitro
S=c1cncc[nH]1	5521958	HKAVADYDPYUPRD-UHFFFAOYSA-N	112.157	1.139	0	50	ADAA	in-vitro
NC(=S)c1ccccc1Cl	6095155	FLQYOORLPNYQEV-UHFFFAOYSA-N	171.652	1.974	0	50	ADAA	
C[C@@H](C(=O)O)N(C)c1ccccc1	11851993	BEIMQZCXRUNTAS-QMMMGPOBSA-N	179.219	1.596	0	50	ADAA	
OCc1ccc(CN2CCCC2)cc1	12370522	WIPREEQTVNYVRJ-UHFFFAOYSA-N	191.274	1.775	0	50	ADAA	in-vitro
Brc1ncnc2[nH]ccc12	14628905	ZFGUUMUJFWDZAB-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	
O=C(O)C(=O)Nc1cccc(Cl)c1	15416963	OLUWLZIUJCVVRD-UHFFFAOYSA-N	199.593	1.363	0	50	ADAA	in-vitro
CC(=O)N1CCC[C@](C)(C(=O)O)CC1	16696782	BNFMXWZYSBHTAE-JTQLQIEISA-N	199.250	1.110	0	50	ADAA	in-vitro
Cc1cccc(OC2CNC2)c1	19091795	JBYYBRKRSBFVSE-UHFFFAOYSA-N	163.220	1.346	0	50	ADAA	
COC(=O)c1cccc2ocnc12	34330350	XYHIHNFBMYROIE-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
Cc1ccc(Nc2n[nH]c(N)n2)cc1	39203358	NBIHCSWIGABDMC-UHFFFAOYSA-N	189.222	1.439	0	50	ADAA	
OCC1(CC2CC2)CCNCC1	43214546	TVWRPVFPVCXLDG-UHFFFAOYSA-N	169.268	1.149	0	50	ADAA	
FCCC(F)F	63148522	GQSMEOJGQJMOHA-UHFFFAOYSA-N	98.067	1.611	0	50	ADAA	in-vitro
COc1ccccc1C(=O)C(C)(C)N	71506284	YWXIBPLFLQYEIP-UHFFFAOYSA-N	193.246	1.615	0	50	ADAA	
O=C(O)c1cnc(Br)o1	72482147	KJBUGQHOPFBVOK-UHFFFAOYSA-N	191.968	1.135	0	50	ADAA	
O=C(O)c1cnc(Cl)c(O)c1	82399551	ADPSGDNEIGPGEW-UHFFFAOYSA-N	173.555	1.139	0	50	ADAA	in-vitro
C[C@@H]1CC[C@@H](CO)C1	84348331	PNZNVGRTAKUKGI-RNFRBKRXSA-N	114.188	1.415	0	50	ADAA	
FC1CC2(CCNCC2)C1	91305817	CAAUWYSOYZZNHE-UHFFFAOYSA-N	143.205	1.488	0	50	ADAA	in-vitro
C[C@@H]1CNCCC1(F)F	95147686	ZNUSFHANDPUSAD-RXMQYKEDSA-N	135.157	1.251	0	50	ADAA	in-vitro
O=C(O)c1ccnc2ccsc12	95631265	BXMCOQCSDLNNGC-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCC2(CCCCC2)NC1	113654872	QRTBRNVMPJABCX-VIFPVBQESA-N	197.278	1.774	0	50	ADAA	
CC(C)(C)OC(=O)n1nccc1N	117359259	QYQBAJXCDXDNJU-UHFFFAOYSA-N	183.211	1.249	0	50	ADAA	
CC(C)OCc1cc(N)ccc1O	138466737	JIFROFIJJNCIMD-UHFFFAOYSA-N	181.235	1.899	0	50	ADAA	in-vitro
CCC1(C(=O)O)COC(C)(C)OC1	216710761	PPCPSAJTFINMRX-UHFFFAOYSA-N	188.223	1.250	0	50	ADAA	
C[C@@H]1CCCN(C2CC(C(=O)O)C2)C1	725376807	DOPCWALXCWKZCH-XNWIYYODSA-N	197.278	1.582	0	50	ADAA	
CC(C)(C)OC1CC(CN)C1	1535646152	FVAFFSLNBGWGEQ-UHFFFAOYSA-N	157.257	1.539	0	50	ADAA	
Oc1nncn1-c1ccc(F)c(F)c1	1775955557	DSWUKASJJJZNLX-UHFFFAOYSA-N	197.144	1.251	0	50	ADAA	
CC[C@H](O)Cc1ccc(=O)oc1C	2332919347	OCMZVWUWDZMIDM-VIFPVBQESA-N	182.219	1.262	0	50	ADAA	
O=C1CCCN1c1ccccc1	81089	JMVIVASFFKKFQK-UHFFFAOYSA-N	161.204	1.813	0	50	ADAA	in-vitro
Nc1ncnc2sc3c(c12)CCC3	110227	VHROFEHOOFIVDR-UHFFFAOYSA-N	191.259	1.762	0	50	ADAA	in-vitro
O=C(O)CCc1ccccc1O	153019	CJBDUOMQLFKVQC-UHFFFAOYSA-N	166.176	1.409	0	50	ADAA	endogenous,in-man
Cc1nc(C)c(Cl)c(N)n1	154509	BKFCZKYCVQQMCX-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	in-vitro
CC(=O)Nc1ccc(C=O)cc1	164653	SKLUWKYNZNXSLX-UHFFFAOYSA-N	163.176	1.458	0	50	ADAA	in-vitro
CNC(=O)Nc1cccc(OC)c1	396716	VWGWVAZNHXLHLG-UHFFFAOYSA-N	180.207	1.447	0	50	ADAA	
Cc1cc(C(=O)O)c(C)cc1C(=O)O	2464506	FKUJGZJNDUGCFU-UHFFFAOYSA-N	194.186	1.700	0	50	ADAA	
COc1cc(F)ccc1CO	2528602	IPYORPJKBWEFRI-UHFFFAOYSA-N	156.156	1.327	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1CNC1CC1	2559682	GYYTUCAIROQKGJ-UHFFFAOYSA-N	179.267	1.289	0	50	ADAA	in-vitro
CCn1c(C)cc(C(=O)O)c1C	4207041	IVFAZMHRJRGODH-UHFFFAOYSA-N	167.208	1.823	0	50	ADAA	in-vitro
CCOC(=O)c1cncs1	4368831	CIPMPQGRFNDLAP-UHFFFAOYSA-N	157.194	1.320	0	50	ADAA	in-vitro
O=C(O)C1SCCCS1	5217753	BZBYEAWKJNCPLB-UHFFFAOYSA-N	164.251	1.267	0	50	ADAA	in-vitro
CC[C@H](C)OC(=O)CC(C)=O	5925004	QSTNBMLCULGCQE-ZETCQYMHSA-N	158.197	1.307	0	50	ADAA	in-vitro
Nc1nc(N)c2cc(Cl)ccc2n1	13284775	ZMQPXDMCQOHVLV-UHFFFAOYSA-N	194.625	1.448	0	50	ADAA	in-vitro
Cc1cn2c(C(=O)O)csc2n1	20357953	PEGMBMPPBPZZPS-UHFFFAOYSA-N	182.204	1.402	0	50	ADAA	in-vitro
CCc1c(C)nc2ccccn2c1=O	29322423	DKKRVLCXVRLMMU-UHFFFAOYSA-N	188.230	1.565	0	50	ADAA	in-vitro
C/C=C/C(=O)NC(C)C	38301390	PMYOYDPRILKMKB-SNAWJCMRSA-N	127.187	1.087	0	50	ADAA	
Nc1noc2c(F)cccc12	38972974	AKARZTWPNMKZKC-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	
O[C@H]1CCc2cc(F)ccc21	39947729	FFJGCSVJFOTPEO-VIFPVBQESA-N	152.168	1.805	0	50	ADAA	in-vitro
CCOC(=O)c1ncoc1C(C)C	43304211	SVSINPGEEFZHLZ-UHFFFAOYSA-N	183.207	1.975	0	50	ADAA	
O=C(O)[C@H]1CCC2CC[C@H](C(=O)O)C21	45071428	MBBWTDIFIBFBDF-BWWPFHEWSA-N	198.218	1.208	0	50	ADAA	
CC(C)(C)N(CCN)Cc1ccco1	45796278	JLXGLKKSXIDITH-UHFFFAOYSA-N	196.294	1.839	0	50	ADAA	
Cn1cc2cccc(C=O)c2n1	95742845	OFXOSZMXWWAOIA-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	
CNCCc1cccc(C(=O)O)c1	97447183	JRZFVFLDOWMUGK-UHFFFAOYSA-N	179.219	1.147	0	50	ADAA	
N=C1CCCS1	100006757	CNHYKKNIIGEXAY-UHFFFAOYSA-N	101.174	1.491	0	50	ADAA	in-vitro
O=C(O)[C@H]1C[C@H]2C[C@@H](O)C[C@H](C2)C1	144449187	TZVSMPPJRSCITQ-SPJNRGJMSA-N	184.235	1.258	0	50	ADAA	
Cc1noc2c1CCCC2=O	149921476	KUCIDTWKVUUAJI-UHFFFAOYSA-N	151.165	1.502	0	50	ADAA	
COC(=O)[C@]1(C)CCC=CO1	196422577	XAAVJULVJSUCIO-QMMMGPOBSA-N	156.181	1.242	0	50	ADAA	
COC(=O)C1CCC2(CCCN2)CC1	215512768	WLGXJPZFGKTHCQ-UHFFFAOYSA-N	197.278	1.472	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	216264622	MYWUIPSUJMURKN-NGJCXOISSA-N	176.162	1.752	0	50	ADAA	
O=C1C[C@]23C=CC=C[C@H]2C=C[C@@H]3O1	216358971	GLTBDNVLFUHYNE-ATZCPNFKSA-N	174.199	1.600	0	50	ADAA	
C[C@@H]1CC(N)C[C@@H](C)S1	231396427	PAKDOEPDYORFOB-PHDIDXHHSA-N	145.271	1.618	0	50	ADAA	
CC(C)[C@@H]1CN2CCC[C@H]2CN1	238184934	YPMDREPFLIKFTB-UWVGGRQHSA-N	168.284	1.079	0	50	ADAA	
Oc1cc(O)c(C(F)(F)F)cn1	238705400	BFIILGATXITSJB-UHFFFAOYSA-N	179.097	1.512	0	50	ADAA	
Oc1nccc(C(F)(F)F)c1O	238709931	FIVYTWKWSFJIIG-UHFFFAOYSA-N	179.097	1.512	0	50	ADAA	
O=Cc1ccnc(O)c1C(F)(F)F	238710150	GWVSSFVOTQDBGN-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
C[C@]12C=C[C@H]3[C@@H](C=C1)[C@]3(C)S2(=O)=O	253595488	FENJRFOQOYKEIH-YNFQOJQRSA-N	196.271	1.304	0	50	ADAA	
CNC(=O)CSCC(F)(F)F	307704708	UBPZPGAEDBQMHW-UHFFFAOYSA-N	187.186	1.028	0	50	ADAA	
Cc1occc1CNc1cn(C)nn1	334857766	ZIGNLFDSPOORFY-UHFFFAOYSA-N	192.222	1.329	0	50	ADAA	
C=CN1CCC2(CC2)C1=O	601013409	VFXCHPPFAOCLPW-UHFFFAOYSA-N	137.182	1.142	0	50	ADAA	
COC(=O)C[C@H]1CCC(C)(C)CN1	1772717225	IENFKHJUWUJSME-MRVPVSSYSA-N	185.267	1.328	0	50	ADAA	
Oc1ccccc1-c1nnco1	1423	OINXXHYENYVYPB-UHFFFAOYSA-N	162.148	1.442	0	50	ADAA	in-man
C[C@]12CC3(N)CC(O)(C1)C[C@@](C)(C3)C2	246606	HSRBAOBUCHCHTQ-ZYANWLCNSA-N	195.306	1.809	0	50	ADAA	world
COc1cccc(CCN)c1	391187	WJBMRZAHTUFBGE-UHFFFAOYSA-N	151.209	1.196	0	50	ADAA	in-vitro
C[C@H]1CCCNC1	1693922	JEGMWWXJUXDNJN-LURJTMIESA-N	99.177	1.006	0	50	ADAA	in-vitro
CC(=O)N(C)c1ccc(C(=O)O)cc1	1723435	WPHGIIWEXHFKHI-UHFFFAOYSA-N	193.202	1.368	0	50	ADAA	
Sc1ccccc1	1867127	RMVRSNDYEFQCLF-UHFFFAOYSA-N	110.181	1.975	0	50	ADAA	endogenous,in-man
CC(C)(C)[C@@H]1CCNC(=O)CC1	2164689	UUFLMKKCFXJHER-QMMMGPOBSA-N	169.268	1.949	0	50	ADAA	in-vitro
Cc1cccc(C)c1CN	2574328	ZFDBHFFKSQCNML-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	
O=Cc1cc(Cl)c2c(c1)OCCO2	4205010	QNMGAQWLVFYMGX-UHFFFAOYSA-N	198.605	1.924	0	50	ADAA	in-vitro
N[C@H]1CCc2c(F)cc(F)cc21	8699614	PMEWWUGTAKIVBC-VIFPVBQESA-N	169.174	1.911	0	50	ADAA	
COc1ncccc1/C=C/C(=O)O	12359562	MTVRDAQJMCORAQ-SNAWJCMRSA-N	179.175	1.188	0	50	ADAA	
CCc1cc(C(F)(F)F)n[nH]1	12395948	KCNZLFVWIBQNTR-UHFFFAOYSA-N	164.130	1.991	0	50	ADAA	
Cn1[nH]c2c(cnc3ccccc32)c1=O	26507530	DIEDJOUFCXFCTC-UHFFFAOYSA-N	199.213	1.415	0	50	ADAA	
C=Cc1ccn[nH]1	32240390	YPIINMAYDTYYSQ-UHFFFAOYSA-N	94.117	1.053	0	50	ADAA	in-vitro
COc1ncc(C)cc1C(=O)O	39961303	SXAHXCKRWVFPKB-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
Nc1cc(Cl)cnc1C(=O)O	67173009	ZPJYMVOYOHWVAA-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
Nc1ccc2c(F)c[nH]c(=O)c2c1	95831118	PAEMWNBWAKIGLQ-UHFFFAOYSA-N	178.166	1.249	0	50	ADAA	
O=S1(=O)C[C@@]23CC=CC[C@]2(CC3)C1	101036054	OERMEGIRKQWYQX-UWVGGRQHSA-N	198.287	1.531	0	50	ADAA	
C[C@H](N)Cc1cccc2c1OCC2	107336502	FVHLRYWNSYCTAK-QMMMGPOBSA-N	177.247	1.511	0	50	ADAA	in-vitro
CCNC(=O)[C@H]1C[C@H]2CC[C@H]1C2	242929623	GYQCAOIDRISTJZ-CIUDSAMLSA-N	167.252	1.559	0	50	ADAA	
NC12CC(C(F)F)(C1)C2	329780384	UFLXSCDWEMZHRH-UHFFFAOYSA-N	133.141	1.133	0	50	ADAA	
CCOc1ccc(C(C)=O)c(O)c1	157792	VBLALYJSGGGWHU-UHFFFAOYSA-N	180.203	1.994	0	50	ADAA	
Nc1ccncc1Cl	333066	KJBKPRMEMJKXDV-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2	1319197	RMAZRAQKPTXZNL-XLPZGREQSA-N	152.193	1.372	0	50	ADAA	
CC(=O)Nc1sccc1C(=O)O	1389744	RCEBHKDQZCVBTC-UHFFFAOYSA-N	185.204	1.405	0	50	ADAA	in-vitro
Cn1cc2cc(N)ccc2n1	1406466	MJIJVSMBCITEKW-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
Cc1ccc(CCN)c(C)c1	1688220	VQGZTRKXOUWMAC-UHFFFAOYSA-N	149.237	1.805	0	50	ADAA	in-vitro
F[C@H]1[C@@H](F)C(F)(F)C1(F)F	2243141	LMSLTAIWOIYSGZ-XIXRPRMCSA-N	164.048	1.947	0	50	ADAA	
CC[C@H](CO)NCc1ccccc1C	8337134	ZWOWTFQPEAUPJG-GFCCVEGCSA-N	193.290	1.856	0	50	ADAA	in-vitro
Cc1ccc(F)c(NN)c1	12404926	YHBPSIGQMXKGNP-UHFFFAOYSA-N	140.161	1.420	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2cc(N)ccc12	17180785	MJXYFLJHTUSJGU-UHFFFAOYSA-N	174.203	1.419	0	50	ADAA	biogenic,in-vitro
CC(C)C[C@H]1CNCCO1	19090935	HNDXEVBVCNVVOW-QMMMGPOBSA-N	143.230	1.021	0	50	ADAA	in-vitro
O=Cc1cccc(N2CCCC2)n1	20230765	SZOZYXCTOMKVTL-UHFFFAOYSA-N	176.219	1.494	0	50	ADAA	in-vitro
O=C(O)c1ccc(Cn2ccnc2)o1	34925786	NNJVURHBCVIUHK-UHFFFAOYSA-N	192.174	1.223	0	50	ADAA	in-vitro
CC(C)CN(CCN)CC(C)C	38738742	KEJMAAPZOAUTRO-UHFFFAOYSA-N	172.316	1.559	0	50	ADAA	in-vitro
C1CO[C@@H](C2CC2)C1	45069359	VSDQYTQEPOMONS-SSDOTTSWSA-N	112.172	1.575	0	50	ADAA	
Cc1ccccc1-c1nc(CO)c[nH]1	58824297	OGULGNHODNGHFC-UHFFFAOYSA-N	188.230	1.877	0	50	ADAA	
CCOC(=O)c1csc(F)n1	59047577	FHEBHTRZQXAHFV-UHFFFAOYSA-N	175.184	1.459	0	50	ADAA	in-vitro
COC(=O)N1CC[C@H]2CCC[C@H]21	71785419	JFZAUDPJDRSOEL-HTQZYQBOSA-N	169.224	1.627	0	50	ADAA	
CC(C(=O)O)=C1CCC1	86716718	MSGAOXRUBBVPMC-UHFFFAOYSA-N	126.155	1.571	0	50	ADAA	
NCC[C@]1(c2cccnc2)CCCN1	91692932	PEULUYDKMPCSAN-NSHDSACASA-N	191.278	1.009	0	50	ADAA	in-vitro
COC(=O)c1cc(F)ccc1C=O	95775341	OZWXXLYOYCZGTE-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
CC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	100003685	NIMLCWCLVJRPFY-CIUDSAMLSA-N	136.194	1.788	0	50	ADAA	
COC(=O)CC[C@@H]1CC[C@@H](C)[C@@H]1O	101002693	HJDFERCGOCSYFZ-WEDXCCLWSA-N	186.251	1.347	0	50	ADAA	
C[C@@H](O)c1ccc(F)nc1	113152865	BAXMCVFPJFOSCM-RXMQYKEDSA-N	141.145	1.274	0	50	ADAA	in-vitro
Nc1cccc([C@@H]2CCCNC2)n1	113247467	QEPULKVNZDZKLG-MRVPVSSYSA-N	177.251	1.131	0	50	ADAA	
C[C@H]1CCC[C@]1(C)N	113477005	YRRPKYQXTRFWID-BQBZGAKWSA-N	113.204	1.524	0	50	ADAA	
Cc1cc(O)cc2[nH]cnc12	115747542	LRMVFKSZUIFBRB-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	
Nc1nccc(C(F)(F)F)c1O	148265604	PBNWOTSQTJJQPH-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	
COc1c(CO)ccc(F)c1F	212571925	DVRHSYNJASBWMQ-UHFFFAOYSA-N	174.146	1.466	0	50	ADAA	
c1cc(C2CCOCC2)[nH]n1	219004687	JUOYWQIBQOXWAP-UHFFFAOYSA-N	152.197	1.304	0	50	ADAA	
CC(C)(C)CN[C@H]1CC[C@H](N)CC1	255187974	IAONNRYMDNGHSC-MGCOHNPYSA-N	184.327	1.892	0	50	ADAA	
O=C1OCCC[C@@H]1c1ccccn1	255189659	RGXGHADVCBAJNF-MRVPVSSYSA-N	177.203	1.502	0	50	ADAA	in-vitro
C[C@]1(CO)CNc2ccccc2C1	1535647633	WOVJCJBYVTTWPL-LLVKDONJSA-N	177.247	1.653	0	50	ADAA	
Cc1cnnc(N)c1C(F)(F)F	1857780987	BVGSKBGPEJDGRZ-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	
Cc1n[nH]c(C)c1[C@H](C)N	54782	BDDVQOCZUMFMRH-BYPYZUCNSA-N	139.202	1.046	0	50	ADAA	
NCc1ccc(Cl)cc1	157594	YMVFJGSXZNNUDW-UHFFFAOYSA-N	141.601	1.799	0	50	ADAA	in-vitro
CC(=O)NC(=O)Nc1ccccc1	393540	RUPVBKFFZNPEPS-UHFFFAOYSA-N	178.191	1.355	0	50	ADAA	in-vitro
CCn1nc(C)c(N)c1C	863719	JXBWTBGYZOVCJH-UHFFFAOYSA-N	139.202	1.102	0	50	ADAA	in-vitro
O=S1(=O)CC[C@H]2CC=CC[C@H]21	1232750	NTHADLFTOIMHGB-HTQZYQBOSA-N	172.249	1.140	0	50	ADAA	
CC(=O)Nc1ccc(C=O)s1	1701400	RYHPGKJBLSYSCH-UHFFFAOYSA-N	169.205	1.519	0	50	ADAA	in-vitro
COC1CCC(=O)CC1	3845059	XADCKKKOYZJNAR-UHFFFAOYSA-N	128.171	1.145	0	50	ADAA	
COc1cc(Br)ccn1	8698203	YFTGMMXMLPTTAY-UHFFFAOYSA-N	188.024	1.853	0	50	ADAA	in-vitro
CC[C@H](CO)NCCc1ccccc1	10474369	HLRRMIWDZXVQEN-GFCCVEGCSA-N	193.290	1.590	0	50	ADAA	
CN1CCC[C@H]1C[C@H]1CCCCN1	12954959	BILVABRULMFJNP-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	
CN[C@H](C(=O)O)c1ccc(OC)cc1	13354083	DUNREJCWEJQCBC-VIFPVBQESA-N	195.218	1.040	0	50	ADAA	in-vitro
CC(=O)c1c(O)ccc2[nH]c(C)nc12	15686571	WFFWSALLZYHSPP-UHFFFAOYSA-N	190.202	1.780	0	50	ADAA	
Brc1cn2ccnc2cn1	20358109	KKMWDXNBIKMCEH-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CCOC(=O)CN(C(C)C)C(C)C	39369352	KPRODKQFPFNXKQ-UHFFFAOYSA-N	187.283	1.668	0	50	ADAA	
CC1(C[C@@H]2CCC(=O)C2)OCCO1	43198782	PVKFDXCOJHGGTA-MRVPVSSYSA-N	184.235	1.509	0	50	ADAA	
Cc1ccn2ncnc(Cl)c12	72187497	CBQDXECHDATNTG-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	in-vitro
Cn1c(C(=O)O)cc2cccnc21	75585647	BPPWMLACXOQJNZ-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCc2cc(O)ccc2C1	86002959	RRYULKFLVMRGPW-VIFPVBQESA-N	192.214	1.582	0	50	ADAA	in-vitro
CC1(C)C[C@]2(CCNC2)CO1	98213451	VLVLCKNPSNJGDP-VIFPVBQESA-N	155.241	1.165	0	50	ADAA	
N[C@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2	100245579	NGGRFWRIBLQVEP-WKALFLHCSA-N	137.226	1.524	0	50	ADAA	
C[C@]1([C@H]2CCOC2)C[C@@H]1C(=O)O	232065132	BTEZBAOBYIDKPE-LKEWCRSYSA-N	170.208	1.134	0	50	ADAA	
CCN1CCC(=O)[C@@H](C)[C@H]1C	239403285	RRUBGQWCJKNSGN-JGVFFNPUSA-N	155.241	1.306	0	50	ADAA	
C[C@H]1CNCC[C@@H]1CCC(=O)O	299805635	YMVSWRONJXOQPB-YUMQZZPRSA-N	171.240	1.097	0	50	ADAA	
CC1(C)CNc2cnccc2NC1=O	306724774	JEDCWUHNDDBDBD-UHFFFAOYSA-N	191.234	1.472	0	50	ADAA	
N[C@@H]1CC=CC[C@H]1C(F)(F)F	521398284	KEYUVRNLNKMSNC-PHDIDXHHSA-N	165.158	1.842	0	50	ADAA	
FC1(F)CCC2(CC1)CNCCO2	575466425	ZHELATJEMNCGSJ-UHFFFAOYSA-N	191.221	1.554	0	50	ADAA	
CCOC1CCC([C@@H](C)N)CC1	642859754	FAUSPFNETGTXBE-XNWIYYODSA-N	171.284	1.929	0	50	ADAA	
COC(=O)c1c[nH]c2ccccc12	66126	QXAUTQFAWKKNLM-UHFFFAOYSA-N	175.187	1.955	0	50	ADAA	biogenic,in-vitro
CNCCc1ccc(OC)c(OC)c1	1713157	HNJWKRMESUMDQE-UHFFFAOYSA-N	195.262	1.466	0	50	ADAA	in-vitro
C[C@](N)(C(=O)O)c1cccc(Cl)c1	2046045	IPGVRQPFJILBHA-SECBINFHSA-N	199.637	1.599	0	50	ADAA	
OCCCCCN1CCCCC1	2506664	GEPOCRCIIKQXSM-UHFFFAOYSA-N	171.284	1.635	0	50	ADAA	in-vitro
CC(=O)c1ccnc(Cl)c1N	2524930	ILNWFHDCOPCVDZ-UHFFFAOYSA-N	170.599	1.520	0	50	ADAA	in-vitro
Cc1cccc(NC(=O)CCN)c1	8732978	LGYCNXKSYZLYBG-UHFFFAOYSA-N	178.235	1.282	0	50	ADAA	
O=C1CCN(C2CCCC2)CC1	19432334	OJEDWBCGPOCKJW-UHFFFAOYSA-N	167.252	1.594	0	50	ADAA	in-vitro
N[C@@H](CF)c1ccccc1	20285792	KSWGCLOZHMSHGB-QMMMGPOBSA-N	139.173	1.656	0	50	ADAA	in-vitro
CC[C@H](C)NCCNCC(F)(F)F	22466964	SYCSSJBDQKCHPI-ZETCQYMHSA-N	198.232	1.526	0	50	ADAA	
C[C@@H](OC1CCCCC1)C(=O)O	34160059	XXSOJJJQCLCSPI-SSDOTTSWSA-N	172.224	1.809	0	50	ADAA	in-vitro
C[C@@H]1CCCCNC1	34265424	DSBOHBZVJVNQRR-SSDOTTSWSA-N	113.204	1.396	0	50	ADAA	in-vitro
Nc1ccnc(-c2ccccc2)n1	39221573	KSFORUTXEPGVOW-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
CC(C)C(=O)Nc1n[nH]c(C(C)C)n1	40451266	SLYUVNAQTRNYDK-UHFFFAOYSA-N	196.254	1.523	0	50	ADAA	
CC[C@H](O)c1ccc(C(=O)O)c(O)c1	43190858	AEGYDZFWRWAZBS-QMMMGPOBSA-N	196.202	1.534	0	50	ADAA	
C[C@@H]1NCCS[C@H]1C	68575854	OSKSVESWLSCULX-WDSKDSINSA-N	131.244	1.100	0	50	ADAA	in-vitro
CC1(C)C(=O)Nc2cccnc21	96028836	FCHBZUWVGUGJNH-UHFFFAOYSA-N	162.192	1.311	0	50	ADAA	in-vitro
CCn1nccc1/C=C/[N+](=O)[O-]	160253104	RVNTUXJQHGSIMD-GQCTYLIASA-N	167.168	1.150	0	50	ADAA	
O=Cc1ccc(Cl)c(F)c1O	166958135	ZFUQUXFPLCOSKH-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	
O[C@H]1CCC[C@H](O)CCC1	168310331	BDNXUVOJBGHQFD-OCAPTIKFSA-N	144.214	1.062	0	50	ADAA	
C[Si](C)(C)c1cncs1	169840079	BFCGWRVEKWHDGG-UHFFFAOYSA-N	157.314	1.688	0	50	ADAA	in-vitro
Oc1c(F)ccnc1C(F)(F)F	238724124	KOQVCKBMMIHYAS-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
COC(=O)[C@H]1C[C@@H]2CCC[C@H](C1)N2	255189133	NYDOQJXLHBYCME-PSVAKVPMSA-N	183.251	1.080	0	50	ADAA	
CC(=O)Nc1cc(C)ccc1O	164616	DSEQJUPGRWESKP-UHFFFAOYSA-N	165.192	1.659	0	50	ADAA	
Cc1ccc(C(N)=S)cc1F	166780	WFCXNRMNVWYANI-UHFFFAOYSA-N	169.224	1.768	0	50	ADAA	in-vitro
Nc1nc2ccccc2nc1Cl	331061	NOFJFBHOKPHILH-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
CC(=O)Nc1nc2ccccc2o1	374832	ISCOHARSFFDOFA-UHFFFAOYSA-N	176.175	1.786	0	50	ADAA	
COC(COc1ccccc1)OC	389836	QHMTZLHLQBIYJA-UHFFFAOYSA-N	182.219	1.684	0	50	ADAA	
COC(=O)C1=CCC=CC1	1669152	MQVGWLAOVAXSOP-UHFFFAOYSA-N	138.166	1.436	0	50	ADAA	
CC1=C(C=NNC(N)=O)CCCC1	2143464	SNORNDIJWKDGOY-UHFFFAOYSA-N	181.239	1.531	0	50	ADAA	
COC(=O)c1cc(O)c2cc[nH]c2c1	2541462	YCLHTEHHXRJHKC-UHFFFAOYSA-N	191.186	1.660	0	50	ADAA	in-vitro
CCC/C=C/C=C/CO	2560464	LMBAOEUOOJDUBP-YTXTXJHMSA-N	126.199	1.891	0	50	ADAA	
Cc1cnc(Cl)c(N)c1	2585529	CQKIBEOVARIBDN-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
O=c1cc(Cl)nc2ccccn12	3958457	CGGMQFDVKUHJED-UHFFFAOYSA-N	180.594	1.348	0	50	ADAA	
O=C(C(F)(F)F)C(F)(F)F	4262093	VBZWSGALLODQNC-UHFFFAOYSA-N	166.020	1.680	0	50	ADAA	in-vitro
CCn1c(CCN)nc2ccccc21	11567878	OUZBQYGEPNWECV-UHFFFAOYSA-N	189.262	1.557	0	50	ADAA	in-vitro
Cc1nn(C)c(C)c1[C@@H](C)N	11920335	ZTWKRDLLRAVAFV-RXMQYKEDSA-N	153.229	1.057	0	50	ADAA	in-vitro
Nc1ccc(O)c(Br)c1	14628846	CBQJZWGBFZAUEV-UHFFFAOYSA-N	188.024	1.737	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCCN(C2CCCC2)C1	16941845	QRNHILMKFWCBSX-SECBINFHSA-N	197.278	1.726	0	50	ADAA	in-vitro
CNc1ccc(Cl)cn1	19230648	KSISYWKRGRATSK-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
COC(=O)c1cccc2nc(C)oc12	20357544	OIGKYABHRCSYSM-UHFFFAOYSA-N	191.186	1.923	0	50	ADAA	
Clc1ccc2c(c1)CCNC2	27557851	NSURINBXOVVUNR-UHFFFAOYSA-N	167.639	1.986	0	50	ADAA	in-vitro
CCC[C@H](O)[C@@H](O)CCC	32154756	YOEZZCLQJVMZGY-YUMQZZPRSA-N	146.230	1.308	0	50	ADAA	
CCOC(=O)C[C@H]1CCNC[C@@H]1C	34517220	PUEZACXRXDUMTB-DTWKUNHWSA-N	185.267	1.185	0	50	ADAA	in-vitro
COc1ccc2c(c1)C[C@H](CN)CO2	34549767	JGBSJXJRJGVXKO-MRVPVSSYSA-N	193.246	1.205	0	50	ADAA	in-vitro
Nc1ccc2c(c1)CCOC2	39048384	WWUNVOJMYCNULT-UHFFFAOYSA-N	149.193	1.342	0	50	ADAA	in-vitro
CCOc1ncc(CO)s1	39134492	FDGAQIGCOKUYBM-UHFFFAOYSA-N	159.210	1.034	0	50	ADAA	
CSCC[C@H](N)C(=O)OC(C)C	56958870	WLUAUPQSKOQURS-ZETCQYMHSA-N	191.296	1.018	0	50	ADAA	in-vitro
Oc1cc(-n2ccnc2)cc(F)c1F	65386266	DSGJZSQINCGYTN-UHFFFAOYSA-N	196.156	1.856	0	50	ADAA	
Cc1nn(C(=O)OC(C)(C)C)cc1N	95630349	AZEOFHCJPAQKHH-UHFFFAOYSA-N	197.238	1.557	0	50	ADAA	in-vitro
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2	100011551	TZBDEVBNMSLVKT-XYYXLIQBSA-N	166.220	1.127	0	50	ADAA	in-vitro
CNC(=O)C1CCC(F)(F)CC1	127101056	ZJXVGZXFSQHHDV-UHFFFAOYSA-N	177.194	1.558	0	50	ADAA	
CC1(C)CC=CCN1	206069357	SDGVSROPEMTMQV-UHFFFAOYSA-N	111.188	1.315	0	50	ADAA	
Cc1cc(O)cc2c1C(=O)OC2	238480595	NONNFGDZTFJDTM-UHFFFAOYSA-N	164.160	1.371	0	50	ADAA	
CNCc1ncc(C(F)(F)F)n1C	1535646295	WYIUUIZVIOJAHZ-UHFFFAOYSA-N	193.172	1.158	0	50	ADAA	
N[C@@H](Cn1cccn1)c1ccccc1	106429	WFAQXOGGRSONDK-NSHDSACASA-N	187.246	1.583	0	50	ADAA	
COC(=O)C1=CCc2ccccc21	153748	MLCZDADAEVAQBF-UHFFFAOYSA-N	174.199	1.799	0	50	ADAA	in-vitro
O=Cc1ccc(F)cc1	157154	UOQXIWFBQSVDPP-UHFFFAOYSA-N	124.114	1.638	0	50	ADAA	in-vitro
Brc1cccnc1	158591	NYPYPOZNGOXYSU-UHFFFAOYSA-N	157.998	1.844	0	50	ADAA	in-vitro
Fc1ccccc1F	164418	GOYDNIKZWGIXJT-UHFFFAOYSA-N	114.094	1.965	0	50	ADAA	in-vitro
CO[C@H]1OC(=O)c2ccccc21	334318	OIIJJGAFRGJQSQ-VIFPVBQESA-N	164.160	1.502	0	50	ADAA	in-vitro
O[C@H]1C=Cc2ccccc2[C@@H]1O	388540	QPUHWUSUBHNZCG-UWVGGRQHSA-N	162.188	1.108	0	50	ADAA	in-man
COC(=O)c1ccc(OC)c(OC)c1	406991	BIGQPYZPEWAPBG-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	biogenic,in-vitro
C[C@@H](OCCO)c1ccccc1	1634023	BMHHGQVJEGDNJM-SECBINFHSA-N	166.220	1.757	0	50	ADAA	
NC(=O)OCCCc1ccccc1	1676954	CAMYKONBWHRPDD-UHFFFAOYSA-N	179.219	1.715	0	50	ADAA	investigational
Fc1ccc2nccnc2c1	2243170	JIXCXZJOGOGGIU-UHFFFAOYSA-N	148.140	1.769	0	50	ADAA	in-vitro
Cc1cc(N)c(Cl)cc1N	2556495	CPCPKQUNFFHAIZ-UHFFFAOYSA-N	156.616	1.813	0	50	ADAA	in-vitro
CCCCCn1nc(C)cc1N	3164669	OPUVWTMPLSEWQX-UHFFFAOYSA-N	167.256	1.964	0	50	ADAA	in-vitro
NC1(C(=O)O)CCCCCC1	4202420	IINRZEIPFQHEAP-UHFFFAOYSA-N	157.213	1.123	0	50	ADAA	biogenic,in-vitro
Cc1csc(C=O)c1	4208894	HVXCGIPRXBJIRK-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	in-vitro
CCOC(=O)c1ccc2n[nH]nc2c1	5285444	INHQGDXFYZBMFS-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	in-vitro
Cc1cccc2c1CCN2	8699783	BSRIUSPUGCAPHE-UHFFFAOYSA-N	133.194	1.963	0	50	ADAA	in-vitro
COc1ccccc1C1(CN)CC1	11848922	DSYOQJSRKVKSHF-UHFFFAOYSA-N	177.247	1.686	0	50	ADAA	in-vitro
O=Cc1cccc(Cn2ccnc2)c1	12370273	JMKQKKQFLYPQDD-UHFFFAOYSA-N	186.214	1.744	0	50	ADAA	in-vitro
C1CCN2COCC[C@H]2C1	14628878	QNXMMEGQRQOPEF-MRVPVSSYSA-N	141.214	1.219	0	50	ADAA	in-vitro
C=C/C=C/CCC(=O)O	15809795	HHLIJJJAKAFXJB-ONEGZZNKSA-N	126.155	1.593	0	50	ADAA	
Cc1cc(=O)[nH]c(-c2ccncc2)n1	18055963	UFMQZZRBKSOEKS-UHFFFAOYSA-N	187.202	1.140	0	50	ADAA	
CCc1nccn1CC(C)=O	19092765	MDLJJPUNYDXLOY-UHFFFAOYSA-N	152.197	1.035	0	50	ADAA	in-vitro
Cc1cc2c(N)ncnc2s1	20321040	ACONODTUXUSBFB-UHFFFAOYSA-N	165.221	1.582	0	50	ADAA	
Cc1scnc1C=O	20443715	BEVOHAAXXVHNQE-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	
Cc1ccnc(N)c1F	21981826	GMRCETURKYMUNO-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Cc1cc(CN)c(C)s1	22861669	DXMACNBVEGINGQ-UHFFFAOYSA-N	141.239	1.824	0	50	ADAA	
O=C(O)c1ncc2ccccc2n1	32099936	OKXPYKHKJCATPX-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
COc1cccc(CO)c1C	34592432	CRKISCPFEDTNCG-UHFFFAOYSA-N	152.193	1.496	0	50	ADAA	in-vitro
Cc1cc(N)nc(C(C)C)n1	35663821	XHGGSKDDBNJABS-UHFFFAOYSA-N	151.213	1.491	0	50	ADAA	
CCOc1ccc(F)cc1O	39088677	MDVRZCJCXNNNNN-UHFFFAOYSA-N	156.156	1.930	0	50	ADAA	in-vitro
O=Cc1nc2ccccc2n1CCF	66346668	DBBZGJOGVOQDKG-UHFFFAOYSA-N	192.193	1.818	0	50	ADAA	
O=C(O)c1cnn2cccc(F)c12	82396813	AVPPBDMVCVKCJQ-UHFFFAOYSA-N	180.138	1.172	0	50	ADAA	
O=C(O)[C@H]1CCC[C@]2(CCNC2)C1	83275616	NNLDDRMQJMPABN-WPRPVWTQSA-N	183.251	1.241	0	50	ADAA	
CC(C)(C)C(=O)C1C(=O)CCCC1=O	141166899	ODQLVYOBNXCOJQ-UHFFFAOYSA-N	196.246	1.540	0	50	ADAA	
Nc1cc2nsnc2cc1Cl	148540258	CCGIAUJBFGRFHE-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	in-vitro
Cc1nc(C2CC2)ccc1C(=O)O	158041376	WFRLRDCYFRQAAU-UHFFFAOYSA-N	177.203	1.966	0	50	ADAA	
COc1c(N)ccc2ncccc12	198571927	RJUWMZNBSHEASH-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
CCCCn1cnc(N)c1	198875873	VQINPQNMUFRIMD-UHFFFAOYSA-N	139.202	1.265	0	50	ADAA	
O=C(O)c1ncc(C(F)(F)F)s1	238707257	CTIWYCUGQVJEFM-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](CO)C[C@H]21	1857787696	OQMIQSJCLLGJCT-QSZMHOAKSA-N	196.290	1.676	0	50	ADAA	
CS[C@@H]1CCNC2(CC2)C1	1875302740	FIHJMOFWRKLCDK-SSDOTTSWSA-N	157.282	1.634	0	50	ADAA	
C[S@@](=O)c1ccccc1C(=O)O	169502	JVYFTEBQXOBPAB-LBPRGKRZSA-N	184.216	1.122	0	50	ADAA	in-vitro
CC1(C)C[C@H]1C(=O)O	1598141	BFNMOMYTTGHNGJ-BYPYZUCNSA-N	114.144	1.117	0	50	ADAA	in-vitro
C[C@H](C(=O)O)n1ccc(C2CC2)n1	2538717	SGKQDTRMEGROBF-ZCFIWIBFSA-N	180.207	1.406	0	50	ADAA	in-vitro
O=Cc1ccc(F)c(F)c1F	4290141	UQEDGFZRPSAHLC-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	in-vitro
NC[C@@H]1CCN(c2ccccc2F)C1	11891571	FJDASTFCBOZLJP-VIFPVBQESA-N	194.253	1.611	0	50	ADAA	
C[C@@H](C(=O)O)N1C[C@H](C)C[C@@H](C)C1	11956514	YNLZNXGLZDYWPC-HLTSFMKQSA-N	185.267	1.437	0	50	ADAA	
COc1ccc2c(C=O)n[nH]c2c1	14984582	FURSDLDDYXMLBU-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	in-vitro
Nc1cc(C2CCC2)no1	20385375	GPZWBWQULXMUTE-UHFFFAOYSA-N	138.170	1.524	0	50	ADAA	in-vitro
CC=C=CC(=O)OCC	32181853	JGEKOPSQLCPNGA-UHFFFAOYSA-N	126.155	1.281	0	50	ADAA	
CNC(=O)[C@H]1C[C@H]1c1ccccc1	34529165	XVWVXYDOVFHJSI-UWVGGRQHSA-N	175.231	1.536	0	50	ADAA	
c1ccc(COC2CNC2)cc1	34927273	FJVSSNCNHKAMHI-UHFFFAOYSA-N	163.220	1.175	0	50	ADAA	in-vitro
Oc1cccc(Oc2ncccn2)c1	37674649	DKJBLDSOEVCZJQ-UHFFFAOYSA-N	188.186	1.975	0	50	ADAA	in-vitro
C[C@@H]1OC(=O)C2=C1CCCC2	43198792	XTXZFZGKCKAJIJ-LURJTMIESA-N	152.193	1.802	0	50	ADAA	
O=C(O)C(F)(C(=O)O)c1ccccc1	71769491	RTRWGMNNVIHPFE-UHFFFAOYSA-N	198.149	1.021	0	50	ADAA	
C=CC(=O)Nc1cccc(N)c1	98091046	RRKWPXMDCPJEHS-UHFFFAOYSA-N	162.192	1.393	0	50	ADAA	
CC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)C2	100036977	WDODWBQJVMBHCO-WKEGUHRASA-N	182.219	1.466	0	50	ADAA	biogenic
O=C(O)[C@H]1CC[C@@H](F)CC1	104729350	IUMDEBKXOXPBEX-IZLXSQMJSA-N	146.161	1.599	0	50	ADAA	
O=C(O)c1cc2ccnc(Cl)c2[nH]1	108269949	FZFQXNDNNHZNQL-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
Clc1cnnc2[nH]ccc12	116374749	ZFLNONQYWSGQNP-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
CC(C)(C)OC(=O)[C@H](N)CCF	123670920	OUMNWHCMKSTYMF-ZCFIWIBFSA-N	177.219	1.015	0	50	ADAA	
OCc1cc(F)cc(OC(F)F)c1	125907121	LFEXXGQVYFAZCA-UHFFFAOYSA-N	192.136	1.919	0	50	ADAA	in-vitro
CC(C)(C)C12CC([C@H](N)C(=O)O)(C1)C2	137318684	XBJQYDXDUULPKW-CAZGOSDBSA-N	197.278	1.615	0	50	ADAA	
N#CN1CCc2sccc2C1	168156500	BAMFWWJNYLRZIO-UHFFFAOYSA-N	164.233	1.587	0	50	ADAA	
CC[Si](C)(C)n1ccnc1	195763071	HMMXVNBTJZQGTI-UHFFFAOYSA-N	154.289	1.956	0	50	ADAA	in-vitro
C[C@H](CCN)C(F)F	219144969	YYRIUAUPSGRMIH-SCSAIBSYSA-N	123.146	1.236	0	50	ADAA	
COC(=O)c1cc(F)cc(F)n1	307217475	CGCWEMJKBCGXBK-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	
N[C@H]1CC[C@H](C(=O)O)c2ccccc21	1535322208	QWAWNXYCFINNQQ-UWVGGRQHSA-N	191.230	1.648	0	50	ADAA	
CO[C@H]1c2ccccc2C[C@H]1O	406960	ZHWPZRVYPHGXSF-ZJUUUORDSA-N	164.204	1.291	0	50	ADAA	biogenic
COC(=O)c1cc(Cl)ccc1N	409341	IGHVUURTQGBABT-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	
CC(C)COC[C@H](C)O	2015155	MWGRRMQNSQNFID-ZETCQYMHSA-N	132.203	1.040	0	50	ADAA	
CCCCOCC	2031618	PZHIWRCQKBBTOW-UHFFFAOYSA-N	102.177	1.823	0	50	ADAA	
Cc1ccccc1Cn1ccc(N)n1	2388741	FGAPFXJHJIFIOO-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
COc1ccc(C[C@H]2CCNC2)cc1	2529104	GBFZEOSJYVTTOW-LLVKDONJSA-N	191.274	1.847	0	50	ADAA	in-vitro
Fc1ccnc(F)c1	2599002	WLAKUAILRGATSL-UHFFFAOYSA-N	115.082	1.360	0	50	ADAA	in-vitro
COCP(=O)(COC)COC	3165251	PUBHKHFGTDBCGY-UHFFFAOYSA-N	182.156	1.161	0	50	ADAA	
Cc1noc(C)c1/C=C/C(=O)O	3887835	BDTVMGBOXLTXBK-ONEGZZNKSA-N	167.164	1.389	0	50	ADAA	in-vitro
Cc1csc(-c2nonc2N)n1	4218895	RNAQDCRNMLPMJG-UHFFFAOYSA-N	182.208	1.084	0	50	ADAA	
CCCC(=O)O[C@@H](C)C(C)=O	14444683	LJDWJXUIGKSETE-ZETCQYMHSA-N	158.197	1.307	0	50	ADAA	endogenous,in-man
CCNCCOc1cccc(C)c1	19094176	PPYRVRRMYRNNML-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
O=C(O)CCc1c(F)cccc1F	19436267	IPPVKMOOEHDWBG-UHFFFAOYSA-N	186.157	1.982	0	50	ADAA	in-vitro
Cc1ccc(C[C@H]2CCCNC2)nc1	19686802	PTZXBUGTTUKRLR-LLVKDONJSA-N	190.290	1.932	0	50	ADAA	
CC(C)(C(=O)O)c1ccc(O)cc1	34402614	PECVBUCAGSDWKQ-UHFFFAOYSA-N	180.203	1.754	0	50	ADAA	in-vitro
Cc1cccc(OC[C@H](C)O)c1	39218471	DKTVQFUMIUPSGI-VIFPVBQESA-N	166.220	1.755	0	50	ADAA	in-vitro
CC[C@H](O)CCCC1OCCO1	43198833	DOJZADMOMDOAOA-QMMMGPOBSA-N	174.240	1.301	0	50	ADAA	
CCOC(=O)CO[C@H]1CCCCO1	44124901	GZVWKAGBBACFPD-VIFPVBQESA-N	188.223	1.093	0	50	ADAA	
O=C(O)c1c[nH]c2cnc(Cl)cc12	44185353	AVPUJBXNXVWMSX-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
O=C(O)/C=C/c1ccc(F)cn1	85221403	QRLWFLOKROFNBX-ONEGZZNKSA-N	167.139	1.319	0	50	ADAA	in-vitro
CCOC(=O)c1ccnc(F)c1F	95616322	AOJMSQNOPRKCOZ-UHFFFAOYSA-N	187.145	1.537	0	50	ADAA	in-vitro
COC(=O)c1cc(N)cnc1Cl	95761017	LPOFXAOIWIQBFP-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	in-vitro
CNC(=O)NCc1cccc(Cl)c1	135846826	FXQRJYAJWXWNJJ-UHFFFAOYSA-N	198.653	1.769	0	50	ADAA	
CN(C)c1ccc(F)nc1	144164212	PNLGUGDMFMBFKY-UHFFFAOYSA-N	140.161	1.287	0	50	ADAA	
O=C(O)[C@@H]1CCC[C@H](OC(F)F)C1	219829544	SEIPGZGIMNJHJU-RITPCOANSA-N	194.177	1.869	0	50	ADAA	
O=C(OCC1CC1)c1ccc(F)nc1	226389223	LUXWMYCYVSPOQK-UHFFFAOYSA-N	195.193	1.788	0	50	ADAA	
C[C@]1(O)C2[C@H]3CC=CC[C@H]2C3[C@@]1(C)O	257358586	VFOZYNUSFSSHGG-FSMBUFGASA-N	194.274	1.330	0	50	ADAA	
CCC1=C(C(=O)O)S[C](C)N1	390825642	LBYNVDGQVVYUOW-UHFFFAOYSA-N	172.229	1.538	0	50	ADAA	
NC[C@@H]1CCC[C@H](C(F)(F)F)O1	669371595	JIFZIESCAUWHNQ-NTSWFWBYSA-N	183.173	1.445	0	50	ADAA	
C=CC(=O)N[C@@H]1CCOC2(CCC2)C1	848979621	UBRZRMNWFHLDFW-SECBINFHSA-N	195.262	1.390	0	50	ADAA	
C=CC(=O)N[C@H]1CCO[C@@H](C2CC2)C1	952884622	IVNLTAIEDCTXJH-VHSXEESVSA-N	195.262	1.246	0	50	ADAA	
c1cncc([C@H]2CCCCN2)c1	31164	MTXSIJUGVMTTMU-SNVBAGLBSA-N	162.236	1.896	0	50	ADAA	metabolite,world
c1ccc2nocc2c1	154777	FZKCAHQKNJXICB-UHFFFAOYSA-N	119.123	1.828	0	50	ADAA	in-vitro
Cn1cc(C=O)c2ccccc21	158012	KXYBYRKRRGSZCX-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	biogenic,in-vivo
CNC(=O)CCC1CCCC1	505430	XZWUEMNZTBFKMI-UHFFFAOYSA-N	155.241	1.703	0	50	ADAA	
C/C=C/C=C/C(=O)OCC	1648290	OZZYKXXGCOLLLO-TWTPFVCWSA-N	140.182	1.682	0	50	ADAA	endogenous,in-man
CN(C)CC(C)(C)CN(C)C	2510326	MOBAUGYLXJCSAW-UHFFFAOYSA-N	158.289	1.136	0	50	ADAA	
CCCC[C@@H]1CCCN1	2582589	CKHOSERPJPIUIL-MRVPVSSYSA-N	127.231	1.929	0	50	ADAA	in-vitro
NCc1nnc(-c2ccccc2)o1	5234854	NSDZEDPPVWGLBQ-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	in-vitro
Cn1cnc2ccc(N)cc21	12481829	AYZALFCBEKQGRT-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
Oc1cnccc1Br	14982272	YCVSFCXUHPVAFH-UHFFFAOYSA-N	173.997	1.550	0	50	ADAA	in-vitro
Cc1ccnc(C)c1N	16124884	FSYHJEBPLDNXAM-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
Cc1nn(C(C)C)c(C)c1CN	19089129	XHIVHOMPHCAFGV-UHFFFAOYSA-N	167.256	1.540	0	50	ADAA	in-vitro
NC1CCN(C(=O)C2CCCC2)CC1	19093089	VWTXAMQWODDUOC-UHFFFAOYSA-N	196.294	1.126	0	50	ADAA	in-vitro
CC(C)C[C@H]1CN2CCC[C@H]2CN1	23363475	CLNMUPYECOXNEZ-QWRGUYRKSA-N	182.311	1.469	0	50	ADAA	
COc1cc(N)c(C(=O)O)cc1C	32911332	MSDGNJASPRYOEY-UHFFFAOYSA-N	181.191	1.284	0	50	ADAA	
OCc1nnc(-c2ccccc2)o1	33823613	PZJYBNBHJONRLK-UHFFFAOYSA-N	176.175	1.229	0	50	ADAA	in-vitro
Oc1nc2ncc(Cl)cc2o1	34108059	ZWGWZXKNFDGBJP-UHFFFAOYSA-N	170.555	1.582	0	50	ADAA	in-vitro
O=Cc1ccc(C(=O)O)c(F)c1	36533752	MBTIUAFUJPATDP-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	in-vitro
COc1ccccc1[S@](C)=O	39603683	KFDMXBDWLHODTQ-LLVKDONJSA-N	170.233	1.433	0	50	ADAA	
CC(C)[C@@H]1CC[C@](C)(CO)[C@@H]1CO	43762254	UQAGTOLSAYVKPE-HBNTYKKESA-N	186.295	1.660	0	50	ADAA	
CCCc1nc(Br)n[nH]1	49584993	QDVJLWXXTLKOGU-UHFFFAOYSA-N	190.044	1.520	0	50	ADAA	in-vitro
CC(C)[C@@H]1CC(=O)CCO1	69850973	CRSWIMMUXWVIFI-QMMMGPOBSA-N	142.198	1.391	0	50	ADAA	in-vitro
CC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100225973	ISGGLYJERYAKTR-IWDIQUIJSA-N	194.274	1.907	0	50	ADAA	
Cc1ccncc1[C@@H]1C[C@H]1C(=O)O	124990965	PBWMSJSMORYOHC-HTQZYQBOSA-N	177.203	1.578	0	50	ADAA	
CC(=O)[C@@H]1COc2cc(O)ccc2C1	202922957	UMKUBGHGJJDPTD-VIFPVBQESA-N	192.214	1.532	0	50	ADAA	
COc1cc(O)nc(C(F)(F)F)c1	238398861	OGHSRBUQWNOQDU-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
FC(F)CSc1ncc[nH]1	306403188	RVHYXLYOASICAO-UHFFFAOYSA-N	164.180	1.767	0	50	ADAA	
NCC[C@@H]1CSc2ccccc2O1	306669755	XDFWENMLDSZLDN-MRVPVSSYSA-N	195.287	1.889	0	50	ADAA	
CCOC(=O)[C@H]1[C@H](C)N[C@H](C)C[C@H]1C	675050895	ZBCGCJNPSKFGBN-DOLQZWNJSA-N	199.294	1.572	0	50	ADAA	
C1=C(c2ccc3cncn3c2)CNCC1	1240659121	MBNYUIAMKZADMF-UHFFFAOYSA-N	199.257	1.711	0	50	ADAA	
O=C1CC[C@H](CC(F)(F)F)CN1	1775955174	AZPZGXMWMXZVEO-RXMQYKEDSA-N	181.157	1.465	0	50	ADAA	
Fc1ccc(C2[N@@]3CCC[N@]23)cc1	1857525073	VAJNOCXPXNUTBB-CHWSQXEVSA-N	178.210	1.761	0	50	ADAA	
NC(=O)c1ccccc1C(F)(F)F	156507	QBAYIBZITZBSFO-UHFFFAOYSA-N	189.136	1.804	0	50	ADAA	in-vitro
Oc1c(F)ccc(F)c1F	389657	QSFGUSFDWCVXNR-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	in-vitro
COc1ccc(OC)c([C@@H](C)N)c1	874543	ZWYIVRRLANGKDU-SSDOTTSWSA-N	181.235	1.724	0	50	ADAA	in-vitro
CC(=O)CC(=O)NC1CCCCCC1	1632759	GNAZFTVQGVRDNE-UHFFFAOYSA-N	197.278	1.805	0	50	ADAA	in-vitro
Nc1cc(Cl)nc(Cl)n1	1682788	UPVBKNZVOJNQKE-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CCC2	1700185	PEHSSTUGJUBZBI-UHFFFAOYSA-N	134.178	1.881	0	50	ADAA	in-vitro
CC(=O)CC[C@@H]1CC(=O)OC1(C)C	2045306	AWQSAIIDOMEEOD-MRVPVSSYSA-N	184.235	1.697	0	50	ADAA	in-vitro
O=C(O)c1ccncc1Cl	2243484	MYAZXWFEMDJTFE-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	in-vitro
O=Cc1cc(F)cc(Cl)c1O	2525788	VHXIEGGPMOEWNK-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	in-vitro
NCc1cc(F)c(F)c(F)c1	2560212	AJGBQAAXUVSBCH-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	in-vitro
Cc1ccncc1C(=O)O	2582042	ZKUZSTXNVMIDCY-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
CC[C@H](C(N)=O)C1=CCCCC1	4577172	MSDOXFHQTUSTHZ-VIFPVBQESA-N	167.252	1.998	0	50	ADAA	in-vitro
NC(=S)Nc1ccc(Cl)cc1	5785477	XVEFWRUIYOXUGG-UHFFFAOYSA-N	186.667	1.996	0	50	ADAA	in-vitro
CN(C)C(=O)C1CCCC1	13021075	NSXBKGYIESEXDD-UHFFFAOYSA-N	141.214	1.265	0	50	ADAA	
Nc1cccc(NC(=O)C2CC2)c1	13324272	CAPDPGRIQUJAGR-UHFFFAOYSA-N	176.219	1.617	0	50	ADAA	in-vitro
O=C(O)c1cnc2[nH]ccc2c1Cl	14401203	SJZMFAGWKZNYPX-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CC(C)CSCC(=O)O	19687378	LVFVEZIBIWUEBW-UHFFFAOYSA-N	148.227	1.460	0	50	ADAA	in-vitro
C[C@H]1CNCCN1Cc1ccccc1	19851369	JGEODYUVEMNPPY-NSHDSACASA-N	190.290	1.480	0	50	ADAA	in-vitro
C[C@H]1CCCN(CC2CCNCC2)C1	21949654	IHMUZVOIYBRQJI-NSHDSACASA-N	196.338	1.718	0	50	ADAA	in-vitro
CC(C)C[C@@H](C)N1CCNCC1	32919440	UAUWDLCUDIOLQP-SNVBAGLBSA-N	170.300	1.326	0	50	ADAA	in-vitro
CC(C)(C)c1cc(C(N)=O)no1	39594196	COLGDTYRVFYBBG-UHFFFAOYSA-N	168.196	1.071	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](c2ccccc2)S1(=O)=O	45027603	JGZPRGOJZMJWCW-PSASIEDQSA-N	196.271	1.935	0	50	ADAA	
Cn1ccc2cc(N)cnc21	72193744	MPOYMIHLKYRVQC-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
OCc1c[nH]c2ncnc(Cl)c12	95644167	RQNLJYPOMSGCMF-UHFFFAOYSA-N	183.598	1.104	0	50	ADAA	in-vitro
CCN1CC[C@H](OC(=O)C(C)(C)C)C1	96026989	NLPNAGJBNHWKQL-VIFPVBQESA-N	199.294	1.670	0	50	ADAA	
COc1ccc(C=O)nc1Cl	238378412	JZQGHGIHBLUIKO-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	
C[C@@]1(N)CCCC1(F)F	257826746	HKEHQKFSSKKGAX-RXMQYKEDSA-N	135.157	1.523	0	50	ADAA	
c1ccc(Cn2cccc2)nc1	156227	YFGRUERUDFISJK-UHFFFAOYSA-N	158.204	1.931	0	50	ADAA	in-vitro
NC(=O)C1(c2ccccc2)CCCC1	341155	YVYGTOKASGORSO-UHFFFAOYSA-N	189.258	1.984	0	50	ADAA	
Nc1ccccc1S	388144	VRVRGVPWCUEOGV-UHFFFAOYSA-N	125.196	1.558	0	50	ADAA	in-vitro
CN(C)c1cccc(C(=O)O)c1	388581	NEGFNJRAUMCZMY-UHFFFAOYSA-N	165.192	1.451	0	50	ADAA	
C[C@@H](Cc1ccccc1)C(=O)O	395523	MCIIDRLDHRQKPH-QMMMGPOBSA-N	164.204	1.950	0	50	ADAA	in-vivo
C[C@H]1CC[C@H](O)C1	2242640	VEALHWXMCIRWGC-WDSKDSINSA-N	100.161	1.167	0	50	ADAA	in-vitro
Cc1ccc(O)cc1O	4530928	FNYDIAAMUCQQDE-UHFFFAOYSA-N	124.139	1.406	0	50	ADAA	in-vitro
O=C1CCc2ccc(F)cc2N1	6094084	KUWDWKUKAVRBKW-UHFFFAOYSA-N	165.167	1.710	0	50	ADAA	in-vitro
O=c1cnc(-c2ccco2)c[nH]1	12357217	UGVAWFFQXFNGDS-UHFFFAOYSA-N	162.148	1.030	0	50	ADAA	in-vitro
CNc1ccccc1C(C)=O	13346356	CUHJQPWOSWMIAU-UHFFFAOYSA-N	149.193	1.931	0	50	ADAA	in-vitro
Cc1[nH]ncc1Cl	17946022	LCDKUXJKMAFCTI-UHFFFAOYSA-N	116.551	1.372	0	50	ADAA	
COC(=O)CCNC1CCCC1	19736942	AHYUCALUVDREAN-UHFFFAOYSA-N	171.240	1.082	0	50	ADAA	in-vitro
COc1ccnc2[nH]c(C=O)cc12	20445809	OYSFOBMHBVCVNI-UHFFFAOYSA-N	176.175	1.384	0	50	ADAA	
N[C@@H]1COCc2ccccc21	20972009	BDYWBOBBXXDXHU-SECBINFHSA-N	149.193	1.217	0	50	ADAA	in-vitro
Cn1nc(-c2ccccc2F)cc1N	26511870	LCPUQZNJLLPNCJ-UHFFFAOYSA-N	191.209	1.808	0	50	ADAA	
COc1nc(Cl)nc2[nH]cnc12	32299856	MTDSMFYWSAISJR-UHFFFAOYSA-N	184.586	1.015	0	50	ADAA	in-vitro
CC1CCN(C[C@@H]2CCCN2)CC1	32556279	BSCDPMBBVBXWJY-NSHDSACASA-N	182.311	1.470	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(OC)c(O)c1	34568371	DCBPAZQCHKARFB-UHFFFAOYSA-N	196.202	1.578	0	50	ADAA	
CC(C)n1cccc1C(=O)O	35431506	UBNKBSYOGPUMHA-UHFFFAOYSA-N	153.181	1.767	0	50	ADAA	in-vitro
Clc1ccnc2nc[nH]c12	39285041	HAWCUEYFSQKISQ-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
Cc1cc2cn[nH]c2cc1O	43220596	KJEVVDTWFHNFBO-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
NCC(=O)c1c[nH]c2ccccc12	54954856	RBEUYOPWLNUISU-UHFFFAOYSA-N	174.203	1.309	0	50	ADAA	in-vitro
CC[C@@](N)(CCO)c1ccccc1	83617759	OXKUCOFYKRJHPV-LLVKDONJSA-N	179.263	1.633	0	50	ADAA	
O=CC(=O)c1cc(F)cc(F)c1	118647564	HSUIFIUPBOLDGF-UHFFFAOYSA-N	170.114	1.346	0	50	ADAA	
C[Si](C)(C)CCO	169743093	ZNGINKJHQQQORD-UHFFFAOYSA-N	118.252	1.317	0	50	ADAA	
O[C@H]1CC[C@H]1OCc1ccccc1	211662288	CGOHFDBJVNRTHG-WDEREUQCSA-N	178.231	1.727	0	50	ADAA	
CO[C@]1(C)OC(=O)c2ccccc21	238424053	XMFFLDGJAGGWEU-SNVBAGLBSA-N	178.187	1.676	0	50	ADAA	in-vitro
CSCC1CCC(N)CC1	238851031	DTQPLYIZDFXBGM-UHFFFAOYSA-N	159.298	1.867	0	50	ADAA	
Cc1cnccc1-c1n[nH]c(N)c1C	306273059	YKKPOUTUMYRDPH-UHFFFAOYSA-N	188.234	1.671	0	50	ADAA	
C[C@H]1CCC(=O)C[C@@H]1n1cccn1	725358702	AUVHZIAIYBSVIR-WPRPVWTQSA-N	178.235	1.813	0	50	ADAA	
NC1CC2(C1)C(F)(F)C21CC1	1857778014	IAAJADWULFWBDX-UHFFFAOYSA-N	159.179	1.523	0	50	ADAA	
O=Cc1cccc2nccnc12	241386	XNGYMORBKJLAQE-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	in-vitro
O=Cc1c(O)c2ccccc2oc1=O	269817	WNIIGYLAWCFYOW-UHFFFAOYSA-N	190.154	1.311	0	50	ADAA	biogenic,in-vitro
COC(=O)c1c(C)cc(O)cc1O	391406	NCCWCZLEACWJIN-UHFFFAOYSA-N	182.175	1.193	0	50	ADAA	biogenic,in-vitro
N=C(N)NCCCc1ccccc1	1571119	WIPPGLNWEIAUEV-UHFFFAOYSA-N	177.251	1.102	0	50	ADAA	in-vitro
COc1ccccc1S(C)(=O)=O	2511102	GSTCKFVNJNBRQY-UHFFFAOYSA-N	186.232	1.099	0	50	ADAA	
Nc1ccc(Cl)c2nsnc12	4722175	NQOQXUUAJLXBGH-UHFFFAOYSA-N	185.639	1.927	0	50	ADAA	in-vitro
Cc1ccc(C2(N)CC2)cc1	8737726	UHXDLMRMRJQZPC-UHFFFAOYSA-N	147.221	1.943	0	50	ADAA	in-vitro
OC1(c2cccc(F)c2)CCNCC1	12359337	XFSVMZMGUSRBJJ-UHFFFAOYSA-N	195.237	1.397	0	50	ADAA	
N=C(N)SCCc1ccccc1	16983019	BQDZMSRPNHLCMX-UHFFFAOYSA-N	180.276	1.856	0	50	ADAA	
CCOC(=O)c1cc(F)ccc1N	20302659	HSKOREORSSOUOG-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	
NC12CCC(CC1)CC2	32217110	VCLQDVVELGHZMQ-UHFFFAOYSA-N	125.215	1.668	0	50	ADAA	in-vitro
Nc1nc(Cl)c(F)c(Cl)n1	34498516	PSEWFMLZDMIBMC-UHFFFAOYSA-N	181.985	1.505	0	50	ADAA	in-vitro
Fc1cccc2c1OCO2	34743227	XZOPYMLLBJNBKK-UHFFFAOYSA-N	140.113	1.554	0	50	ADAA	in-vitro
CC(C)c1cn(C)cn1	39073755	PKWDSORGGFNLJY-UHFFFAOYSA-N	124.187	1.544	0	50	ADAA	
CCOc1ccc(C(=O)O)nc1	42784245	MIAFDYLZQGBCMZ-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	in-vitro
NCCc1nc2ccc(Cl)cc2o1	74240757	IYBKHVWKIAHIKT-UHFFFAOYSA-N	196.637	1.982	0	50	ADAA	
OCCCC[C@H]1CCCCN1	95635414	LYNLSABRWGOHRC-SECBINFHSA-N	157.257	1.291	0	50	ADAA	in-vitro
C#CCCC[C@@H]1CCC(=O)CC1=O	101793925	UNMICBPHYXLMRA-SECBINFHSA-N	178.231	1.728	0	50	ADAA	in-vitro
O=C(O)c1c(F)cc(CO)cc1F	114058916	SNTDYLMRIMBQKP-UHFFFAOYSA-N	188.129	1.155	0	50	ADAA	
CCOc1ccc2c(c1)CNC2	145609484	HRQYYFOUEDLJKZ-UHFFFAOYSA-N	163.220	1.689	0	50	ADAA	
CC(C)Cc1cc(C(N)=O)ccn1	238170127	KHOQARGZQDZVSA-UHFFFAOYSA-N	178.235	1.379	0	50	ADAA	
C[C@H]1CCC(=O)C[C@H]1N1CCOCC1	725358657	AQMDKJRQTUDKKT-GXSJLCMTSA-N	197.278	1.076	0	50	ADAA	
Oc1ccc(-n2ccc(O)n2)cc1	757171182	QIGKXZHYPZVYGM-UHFFFAOYSA-N	176.175	1.284	0	50	ADAA	
C=CC(=O)NCCc1ccc(F)cn1	888098397	KGQVLGSBYBZLDS-UHFFFAOYSA-N	194.209	1.065	0	50	ADAA	
CC(C)[C@H](N)[C@@]1(O)CCCSC1	958528356	NQKKIUYQMFNJMM-DTWKUNHWSA-N	189.324	1.228	0	50	ADAA	
Cn1cc([C@]23CC[C@H]2CCN3)cn1	1772715656	GQJLZLRLWYJBSE-WPRPVWTQSA-N	177.251	1.019	0	50	ADAA	
CCCOC(=O)c1ccccc1O	1586489	LZFIOSVZIQOVFW-UHFFFAOYSA-N	180.203	1.959	0	50	ADAA	in-vitro
CC(=O)Nc1cccc(N)c1	3874021	PEMGGJDINLGTON-UHFFFAOYSA-N	150.181	1.227	0	50	ADAA	in-vitro
c1ccc(COC[C@H]2CCCN2)cc1	4234785	WZWVGKAJVSLHAE-GFCCVEGCSA-N	191.274	1.955	0	50	ADAA	in-vitro
COc1ccccc1NC(N)=S	5734281	HXCHZMHFZXNFIX-UHFFFAOYSA-N	182.248	1.351	0	50	ADAA	in-vitro
Cc1cc(F)c(F)cc1N	12359155	HKAMTWLPOCYTMX-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	in-vitro
Cn1c(N)cc2ccccc21	16698184	SZFPOMLSQTZGNM-UHFFFAOYSA-N	146.193	1.761	0	50	ADAA	in-vitro
O=C(O)c1cnc(C(F)(F)F)nc1	19616000	RGLZXVNOHDUMRJ-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	in-vitro
CCC(CC)N1CCNCC1	22029062	IVPIAQOAOCEOKM-UHFFFAOYSA-N	156.273	1.080	0	50	ADAA	in-vitro
Fc1ccc2c(c1)CCNC2	34726816	IGFFEMNFESMQQW-UHFFFAOYSA-N	151.184	1.471	0	50	ADAA	biogenic,in-vitro
CCOC(=O)/C=C1\CCCCCN1	100021198	BRZCSNCXDNQBNN-CMDGGOBGSA-N	183.251	1.597	0	50	ADAA	
O=C1NCCNc2cc(F)c(F)cc21	135870389	GFQNHJSMDUIUGC-UHFFFAOYSA-N	198.172	1.120	0	50	ADAA	
Cc1cnc(C(F)(F)F)cc1N	197372704	BMHDTBXWBPSDPI-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	
C1=C[C@H](CC2CC2)NC1	205362166	QPJGLMCDTLZJBB-MRVPVSSYSA-N	123.199	1.315	0	50	ADAA	
Cc1cc(N)nc2cccnc12	225393408	SXHWPJIVPMKZBW-UHFFFAOYSA-N	159.192	1.520	0	50	ADAA	
CC(=O)O[C@@H]1C2[C@H]3C4[C@H]2[C@@H]2C1[C@@H]3C42C	253493359	TUDZCRFMQVVCSI-MDUZQBOASA-N	190.242	1.306	0	50	ADAA	
CC(C)[C@@H]1N[C@H](C)CC[C@H]1C(=O)O	299805230	DSKXFXDGOHMKOG-HLTSFMKQSA-N	185.267	1.484	0	50	ADAA	
C=CC(=O)Nc1ccc(C2CC2)nn1	848979729	ZCMMDDZRAAMVBK-UHFFFAOYSA-N	189.218	1.479	0	50	ADAA	
OC[C@@H]1CCCN1Cc1ccccc1	120477	ZAIQBJPTOXDDKA-LBPRGKRZSA-N	191.274	1.643	0	50	ADAA	in-vitro
C[C@@H]1C(=O)CCN[C@@H]1c1ccccc1	270720	WXIFLNDOTSRSQF-SKDRFNHKSA-N	189.258	1.926	0	50	ADAA	
O=C(O)c1csc(C(=O)O)c1	1627346	QYBBDSGVPGCWTO-UHFFFAOYSA-N	172.161	1.145	0	50	ADAA	in-vitro
OCCN1CCc2ccccc2C1	1689482	WLRXAYDWKJAYPS-UHFFFAOYSA-N	177.247	1.037	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccccc1O	1750530	UBAYZMJYXBTDBB-UHFFFAOYSA-N	165.192	1.094	0	50	ADAA	in-vitro
COCCNC(=O)Cc1cccs1	2183551	BKHJUXNNLARVEO-UHFFFAOYSA-N	199.275	1.053	0	50	ADAA	
COc1ccc(C=O)c(F)c1F	2528364	UBBBLLSKHCENQZ-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
Cc1ccc2c(c1)NC(=O)[C@H](C)O2	4670165	AUNQUXZPFSCXMN-ZETCQYMHSA-N	177.203	1.714	0	50	ADAA	in-vitro
CC(C)(C(=O)O)C(F)(F)F	14628902	VMFSJVUPIXOCFO-UHFFFAOYSA-N	156.103	1.660	0	50	ADAA	
CCOC(=O)c1cnc(Cl)o1	15021129	ZFLDTEIDAGWEEI-UHFFFAOYSA-N	175.571	1.505	0	50	ADAA	in-vitro
NCc1ccc2[nH]cnc2c1	19737029	WHYXSYWCALWOKX-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CC(C)CCN1CCC[C@H](C(=O)O)C1	21952717	FAPIEKZTNYPKHB-JTQLQIEISA-N	199.294	1.829	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2CCCC[C@@H]2N1	22218539	DIWCUPFNJXAUAE-VGMNWLOBSA-N	183.251	1.382	0	50	ADAA	in-vitro
COc1nc(Cl)ncc1F	34080143	HLVJKADQILYNGE-UHFFFAOYSA-N	162.551	1.278	0	50	ADAA	in-vitro
O=C(O)c1ccn2cncc2c1	38883170	GMBMIWBXIHLWDP-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
Nc1nc2ccc(F)cc2[nH]1	54405088	MKYGXXIXMHTQFA-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
CN[C@@H](C)[C@@H](O)c1ccc(C)cc1	71497927	DUESQFQLBNOCIT-GXSJLCMTSA-N	179.263	1.636	0	50	ADAA	in-vitro
CN[C@@H](C)[C@H](O)c1ccc(C)cc1	71497930	DUESQFQLBNOCIT-ONGXEEELSA-N	179.263	1.636	0	50	ADAA	in-vitro
O=P(O)(O)Cc1ccc(O)cc1	71773906	ZHBRSHSRMYZHLS-UHFFFAOYSA-N	188.119	1.070	0	50	ADAA	in-vitro
O=C(O)C1CC2(C1)CC(F)(F)C2	95742762	XRVCRDQMFKNZJR-UHFFFAOYSA-N	176.162	1.897	0	50	ADAA	in-vitro
COc1ncnc(Cl)c1OC	96373508	DKBXBJYGZWSILU-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	
OCc1ccc2oncc2c1	202412553	WPONVXNCBOROQC-UHFFFAOYSA-N	149.149	1.320	0	50	ADAA	
NC[C@H]1CCC12CCOCC2	258587170	SWYOPHMRNVLUGC-MRVPVSSYSA-N	155.241	1.152	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCC2(CCC2)CN1	1536221533	OGBKUENSBMXUHE-MRVPVSSYSA-N	183.251	1.082	0	50	ADAA	
CC(C)(CN)c1cc(O)ccn1	1875296078	XVNXPLAXXVRWKG-UHFFFAOYSA-N	166.224	1.024	0	50	ADAA	
Cn1nccc1-c1cnc2cnccn12	2356137357	LCLIBXKKBLJJAX-UHFFFAOYSA-N	199.217	1.130	0	50	ADAA	
Oc1cccc(O)c1	2028	GHMLBKRAJCXXBS-UHFFFAOYSA-N	110.112	1.098	0	50	ADAA	endogenous,fda
CC(=O)c1c(C)n[nH]c1C	331035	XVFAWYIDDRHPNV-UHFFFAOYSA-N	138.170	1.229	0	50	ADAA	in-vitro
C[C@H](O)c1cccc([C@H](C)O)n1	392928	WLWCQBOYVAIZMF-BQBZGAKWSA-N	167.208	1.188	0	50	ADAA	
COC(=O)CCc1ccccc1	396313	RPUSRLKKXPQSGP-UHFFFAOYSA-N	164.204	1.792	0	50	ADAA	endogenous,in-man
CC(C)CC(C)(C)O	1562154	FMLSQAUAAGVTJO-UHFFFAOYSA-N	116.204	1.803	0	50	ADAA	in-vitro
Cc1cccc(CO)c1C	1689859	ZQQIVMXQYUZKIQ-UHFFFAOYSA-N	136.194	1.796	0	50	ADAA	in-vitro
O=C(O)c1ccccc1SCCO	1761831	JCSPGCUGRGURES-UHFFFAOYSA-N	198.243	1.469	0	50	ADAA	in-vitro
O=P(O)(O)Cc1ccccc1	2168364	OGBVRMYSNSKIEF-UHFFFAOYSA-N	172.120	1.364	0	50	ADAA	in-vitro
CSc1ccc(CN)cc1	2574340	SBMPBXFNKYJNIC-UHFFFAOYSA-N	153.250	1.867	0	50	ADAA	in-vitro
C[C@H]1Cc2cc(CN)ccc2O1	6678410	HRICJDUBSORGIY-ZETCQYMHSA-N	163.220	1.469	0	50	ADAA	in-vitro
Nc1nc2cc(F)ccc2o1	8614802	PFPSBRGOJCFWKD-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	in-vitro
CN(C)[C@@H](CN)c1ccccc1	19366115	NFSAPTWLWWYADB-JTQLQIEISA-N	164.252	1.248	0	50	ADAA	in-vitro
Cc1noc(C2CC2)c1C(=O)O	19682386	VWANLQRSTXOHJR-UHFFFAOYSA-N	167.164	1.559	0	50	ADAA	in-vitro
C[C@@H]1CNCCN1Cc1ccccc1	19851365	JGEODYUVEMNPPY-LLVKDONJSA-N	190.290	1.480	0	50	ADAA	in-vitro
COC(=O)c1ccc(F)cc1N	20429563	UBFRSTYHLYPSND-UHFFFAOYSA-N	169.155	1.195	0	50	ADAA	in-vitro
CC(C)CCN1CCC[C@@H](C(=O)O)C1	21952715	FAPIEKZTNYPKHB-SNVBAGLBSA-N	199.294	1.829	0	50	ADAA	
COc1ccc2c(c1)C[C@@H](CN)CO2	34549768	JGBSJXJRJGVXKO-QMMMGPOBSA-N	193.246	1.205	0	50	ADAA	in-vitro
CNCc1cc(C(C)C)no1	34928903	BYGUSSATSGHWCD-UHFFFAOYSA-N	154.213	1.517	0	50	ADAA	in-vitro
CNc1c(F)cccc1OC	39088622	XLZOBEZHMQLSFK-UHFFFAOYSA-N	155.172	1.876	0	50	ADAA	
Cc1c(F)ccc(N)c1F	39291954	GEMLIOXWQRDDOA-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
C1=C[C@]23C=C[C@@]2(C=C1)COC3	45070643	ORZVOIJGHRHZTD-AOOOYVTPSA-N	146.189	1.685	0	50	ADAA	
CC[C@@H](C)[C@H](N)C(F)(F)F	57218865	IIRLSLVVRQOEDF-UHNVWZDZSA-N	155.163	1.922	0	50	ADAA	in-vitro
O=C1C[C@H]2CC[C@H]1C21CC1	101093475	FBUMUFCFIOFESU-RNFRBKRXSA-N	136.194	1.766	0	50	ADAA	
CCOC(=O)C1(C)CCC1	113436394	ZLUCBLOVYOJREX-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	in-vitro
O=C(O)c1nc(F)ccc1Cl	117088134	QRZBIPZNHBOIDN-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	
OCc1cccc(F)c1OC(F)F	157590175	CFXNCMYRLWLBGU-UHFFFAOYSA-N	192.136	1.919	0	50	ADAA	in-vitro
C[C@H](CN)CC(F)F	166543078	PGFRUHINHDONNY-BYPYZUCNSA-N	123.146	1.236	0	50	ADAA	
Cc1cc(C(N)=O)c(C)nc1C	199253072	ZNGBHXYWNWXDNN-UHFFFAOYSA-N	164.208	1.106	0	50	ADAA	
O[C@@]12CC[C@H]3C[C@@H](C[C@H]31)C2	229980451	VCEPCSVFFOPLEK-RBXMUDONSA-N	138.210	1.557	0	50	ADAA	
CC1(C)OCc2cc(N)ccc2O1	238185735	ZJCWSBUMJKJALM-UHFFFAOYSA-N	179.219	1.914	0	50	ADAA	
CC1(c2ccno2)CCNCC1	252509914	YYNDUGDEPFOJNZ-UHFFFAOYSA-N	166.224	1.316	0	50	ADAA	
O=Cc1cc(OC(F)F)c(F)cn1	263625116	WXMDKDFXNXYNET-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
COC(=O)[C@H](N)C(C(C)C)C(C)C	393556194	OGMYKOVHKCIHNW-SECBINFHSA-N	187.283	1.415	0	50	ADAA	
O=C1CCCN(c2ccccc2)N1	3709	XHYBFCBDMIPDON-UHFFFAOYSA-N	176.219	1.318	0	50	ADAA	
C[C@@H](Cc1ccccc1)C(N)=O	55128	NEDLYQXZCPTKOD-QMMMGPOBSA-N	163.220	1.351	0	50	ADAA	
CC(C)[C@H]1C(=O)C[C@H](C)CN1C	190468	ALCOISCHVBFFNS-WPRPVWTQSA-N	169.268	1.552	0	50	ADAA	
c1coc(-c2ccn[nH]2)c1	334179	XHTWJTDNZKWQON-UHFFFAOYSA-N	134.138	1.670	0	50	ADAA	in-vitro
Cc1cc(O)c(C)c(O)c1	389849	GHVHDYYKJYXFGU-UHFFFAOYSA-N	138.166	1.715	0	50	ADAA	in-vitro
O=C(Nc1nccs1)C(F)(F)F	1009003	WLPJORSRYZSOSK-UHFFFAOYSA-N	196.153	1.644	0	50	ADAA	
O=C1Cc2c(Cl)cccc2N1	1393667	XNSPDJAXCBZCRV-UHFFFAOYSA-N	167.595	1.835	0	50	ADAA	in-vitro
COc1cc(CCN)c(OC)cc1C	3614028	UNQQFDCVEMVQHM-UHFFFAOYSA-N	195.262	1.513	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)s1	4434662	ILLPXKQRQUSURG-UHFFFAOYSA-N	158.178	1.455	0	50	ADAA	in-vitro
COC(=O)CCc1ccccc1F	15014948	LIXJACUBEJXGIC-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	in-vitro
NCc1ccc2[nH]ncc2c1	19045771	AQMGFFLBKVOJLW-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CC1=N[C@H](C)O[C@H]1C	29786458	YFSGRMONVCFYTC-WDSKDSINSA-N	113.160	1.212	0	50	ADAA	endogenous,in-man
c1cncc(C2=NCCS2)c1	34515356	JHAYFTUUPMLPCS-UHFFFAOYSA-N	164.233	1.575	0	50	ADAA	
CC(=O)c1cnc2c(c1)ncn2C	38534135	ZXPWMGARFLKJSQ-UHFFFAOYSA-N	175.191	1.171	0	50	ADAA	in-vitro
COC(=O)[C@H](N)[C@@H](C)c1ccccc1	41046464	ZJFJLPKBPJMENH-WCBMZHEXSA-N	193.246	1.290	0	50	ADAA	biogenic
CCc1nn(C)cc1Br	76819575	FYLFWBNPLFJESH-UHFFFAOYSA-N	189.056	1.745	0	50	ADAA	in-vitro
O=Cc1ccnc2c1OCCC2	77011157	DMVKFCOQJURWJS-UHFFFAOYSA-N	163.176	1.219	0	50	ADAA	in-vitro
CCC[C@@H]1CCC(=O)[C@H](C(=O)OC)C1	86657924	OWTWXGYCSWZKFL-RKDXNWHRSA-N	198.262	1.945	0	50	ADAA	
Cc1ccc2oc(N)nc2c1N	97757429	XDJNQMIGRQOEHG-UHFFFAOYSA-N	163.180	1.301	0	50	ADAA	
O=C1CCC[C@H](c2ccc(O)cc2)N1	147917031	YMHAOBRZZKOGAY-SNVBAGLBSA-N	191.230	1.733	0	50	ADAA	
C[C@H](O)c1ccc(N(C)C)cn1	149525138	JWBMUUPMZNUHTM-ZETCQYMHSA-N	166.224	1.201	0	50	ADAA	in-vitro
C[Si](C)(C)[C@H]1C[C@H]1CO	169829411	FKCOVGABXBBJBY-BQBZGAKWSA-N	144.290	1.707	0	50	ADAA	
CC(=O)N1CCCc2cccnc21	202969355	PFGDRPXRCKKWAK-UHFFFAOYSA-N	176.219	1.381	0	50	ADAA	
O=c1ccccn1-c1cccc(O)c1	238685910	HYKICXXHPYBLHT-UHFFFAOYSA-N	187.198	1.543	0	50	ADAA	
C[C@H]1C[C@H](CCN)C[C@@H](C)O1	238854972	PZKMLLCMEBJHKX-AYMMMOKOSA-N	157.257	1.539	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C(F)(F)C12CCC2	306459901	DXMNAEVEFHUBKW-BYPYZUCNSA-N	162.135	1.506	0	50	ADAA	
O[C@@H]1CC[C@@H]1COCc1ccccc1	575447782	UVPHYUXOZOKSCJ-VXGBXAGGSA-N	192.258	1.974	0	50	ADAA	
C=CC(=O)NCc1coc(Cl)n1	1875375549	DIJGPJGOFAHULP-UHFFFAOYSA-N	186.598	1.130	0	50	ADAA	
NC(=O)Nc1ccc(Cl)cc1	97935	RECCURWJDVZHIH-UHFFFAOYSA-N	170.599	1.831	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)noc1C	157366	OQRHVDXUJAQVNT-UHFFFAOYSA-N	169.180	1.468	0	50	ADAA	in-vitro
Cc1cccc2nsnc12	162637	IYZKISWGGPKREZ-UHFFFAOYSA-N	150.206	2.000	0	50	ADAA	
CC(=O)Nc1ccc(N)c(C)c1	366314	QXWUFIZOBXUMSM-UHFFFAOYSA-N	164.208	1.536	0	50	ADAA	in-vitro
CCOc1cccc(CO)c1	403454	PDYCXUZHSKLETQ-UHFFFAOYSA-N	152.193	1.578	0	50	ADAA	in-vitro
CC(C)N(C(C)C)[N+](=O)[O-]	2173725	NNTWPXAZILBWAG-UHFFFAOYSA-N	146.190	1.297	0	50	ADAA	
Fc1ccc(C[C@@H]2CCNC2)cc1	2513098	DOAKNLUWVTUZKA-JTQLQIEISA-N	179.238	1.978	0	50	ADAA	in-vitro
N=C(N)Nc1ccccc1F	2526901	GOKVJPDWTFRCEV-UHFFFAOYSA-N	153.160	1.131	0	50	ADAA	in-vitro
O=C1Cc2ccc(F)cc2N1	2558587	PKQNTFAOZIVXCE-UHFFFAOYSA-N	151.140	1.320	0	50	ADAA	in-vitro
NCc1c(F)cc(F)cc1F	2560211	RCHOKTKXVKKNBC-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	
C1CC(CNC[C@H]2CCCO2)C1	5612782	VYNFOTRDWVGIRB-SNVBAGLBSA-N	169.268	1.555	0	50	ADAA	in-vitro
O=C1COc2c(Cl)cccc2N1	6658099	MRMNWSPHQCJZBC-UHFFFAOYSA-N	183.594	1.671	0	50	ADAA	
CN(C)C(=O)/C=C/c1ccccc1	12341214	AGTDAKUUKGHNCK-CMDGGOBGSA-N	175.231	1.788	0	50	ADAA	in-vitro
C[C@@H](CO)OC[C@H](C)OC(C)(C)C	14807008	GYIXQTJAIAZSHP-IUCAKERBSA-N	190.283	1.587	0	50	ADAA	
Cn1nc(N)c2c(Cl)cccc21	19092681	QAPUYNUPNBARPB-UHFFFAOYSA-N	181.626	1.809	0	50	ADAA	
CCN1CCC[C@]2(CCCNC2)C1	20418068	VBSFDWZWDAXBML-NSHDSACASA-N	182.311	1.472	0	50	ADAA	in-vitro
CNC(=O)Cc1cc(C)ccc1C	20458275	ZSAGCKDFESXVKW-UHFFFAOYSA-N	177.247	1.592	0	50	ADAA	
Cc1cnc(N)c(C)c1	26146228	NLDDLJBGRZJASZ-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
CCC(CC)[C@H](N)CCO	32099006	SCFIYJQBLADDGB-MRVPVSSYSA-N	145.246	1.132	0	50	ADAA	in-vitro
CN1CCCC[C@@H]1[C@@H]1CCCCN1	39706080	PAASZFYAZDIBJQ-WDEREUQCSA-N	182.311	1.613	0	50	ADAA	
COC(=O)c1ccc(F)c(C)n1	64033983	IZTDWPKQBPEJHU-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	in-vitro
C1=CC2C3C=CC4C1C2C43	71785899	JWORPRNWDWIHCA-UHFFFAOYSA-N	130.190	1.850	0	50	ADAA	
OC[C@H]1CNCC[C@@H]1c1ccccc1	115224789	CCYONUQTZTYVFP-VXGBXAGGSA-N	191.274	1.372	0	50	ADAA	
COC(OC)c1ccc(F)c(CN)c1	166266369	GJYSXIZJWZVVRV-UHFFFAOYSA-N	199.225	1.576	0	50	ADAA	
O=Cc1ncnn1C1CCCC1	238856835	XHLBPKRDFDZMBX-UHFFFAOYSA-N	165.196	1.206	0	50	ADAA	
CO[C@H]1CCN[C@@H](C2CC2)C1	258440679	DYFYFHFRVZJVAJ-DTWKUNHWSA-N	155.241	1.163	0	50	ADAA	
NCCc1cccs1	154805	HVLUYXIJZLDNIS-UHFFFAOYSA-N	127.212	1.249	0	50	ADAA	
OCc1cccc(-n2cccc2)c1	158961	QQXDXYAGEXWXQU-UHFFFAOYSA-N	173.215	1.970	0	50	ADAA	
COc1cccc(CCC(=O)O)c1	389697	BJJQJLOZWBZEGA-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	endogenous,in-man
CCN[C@H](C)C(=O)c1ccccc1	409373	LYMHIBZGTAPASQ-SECBINFHSA-N	177.247	1.867	0	50	ADAA	in-vitro
CCOC(=O)C[C@H]1CCCC1=O	1081513	PJMKFKUFBDXYEC-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	in-vitro
Cc1nnc(C)s1	1609484	JXQGICFGPUAVLJ-UHFFFAOYSA-N	114.173	1.155	0	50	ADAA	
CC(C)(C)OC(=O)N[C@@H]1CCCC1=O	1613358	UXSQXOIYRVCHBS-SSDOTTSWSA-N	199.250	1.633	0	50	ADAA	in-vitro
FC(F)(F)[C@H]1CCCN1	2506707	VINAMCOZNJHNIH-SCSAIBSYSA-N	139.120	1.301	0	50	ADAA	in-vitro
NCc1cc(-c2ccccc2)on1	4271702	GWDSZTSDAULPDO-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	in-vitro
Cc1ccc2nc[nH]c2c1	5988533	RWXZXCZBMQPOBF-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vivo
COc1cccc2c(=O)cc(C)[nH]c12	8935282	DJYYBMQABYVSBR-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	in-vitro
CC(C)(C)N1CC[C@H](CN)C1	11891444	VEEMPJFRZBKMQS-MRVPVSSYSA-N	156.273	1.066	0	50	ADAA	
CC(C)Cn1ccc(C(=O)O)n1	12357783	OJNMBVZDZDXYGP-UHFFFAOYSA-N	168.196	1.237	0	50	ADAA	in-vitro
Nc1ccc(=S)[nH]c1	14982086	IRWJNUZWLWRDON-UHFFFAOYSA-N	126.184	1.326	0	50	ADAA	in-vitro
COC(=O)c1ccc2[nH]ncc2c1	14983424	LPLOEZPPYOSNEW-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
O=Cc1c(O)cc(F)cc1F	16159087	MIHBQNSVCKHGOA-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
Nc1cc(C(F)(F)F)nc(Cl)n1	20272679	XPOXHSQGNDLFPT-UHFFFAOYSA-N	197.547	1.731	0	50	ADAA	in-vitro
C[C@@H](N)c1cscn1	20417911	QNBSQSRLKMIEAH-SCSAIBSYSA-N	128.200	1.163	0	50	ADAA	in-vitro
CC(C)(C)c1[nH]cnc1C=O	39062176	FSTXHTKEZGSDNN-UHFFFAOYSA-N	152.197	1.520	0	50	ADAA	
Brc1nccc2nc[nH]c12	44137726	BHRISABNDGCDRK-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
Clc1cccc2nccn12	51971036	BSDNWDAKIVSEAV-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
O=c1ccn2c3c(cccc13)CC2	59523966	DSQIIXRBZKCPAN-UHFFFAOYSA-N	171.199	1.558	0	50	ADAA	
Cc1cc(O)c(F)c(F)c1	59591224	ZOIXTENFDRNNNB-UHFFFAOYSA-N	144.120	1.979	0	50	ADAA	
CCOC(=O)c1ccc(C(N)=O)s1	67630465	LMHAUNCZNUZVMU-UHFFFAOYSA-N	199.231	1.024	0	50	ADAA	
C[C@@H]1CN(C)CCC1(F)F	85650639	TXGUJJOFIVGZFB-ZCFIWIBFSA-N	149.184	1.593	0	50	ADAA	
O=C(O)C[C@@H]1C(=O)Nc2ccccc21	90225589	ILGMGHZPXRDCCS-ZETCQYMHSA-N	191.186	1.197	0	50	ADAA	endogenous,in-man
O=C(O)[C@]1(F)CCCC=C1F	110916191	ZQWFJWHCESINQJ-ZETCQYMHSA-N	162.135	1.817	0	50	ADAA	
CCN1C[C@H](CO)Cc2ccccc21	117841202	GTRJGGQNXFHOFM-SNVBAGLBSA-N	191.274	1.678	0	50	ADAA	
Cc1c[nH]c2nccc(CN)c12	214955097	IXBMYFZVSFJYIG-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	
Cc1nc(Br)ncc1F	299889761	OIRINHSLFLOGNG-UHFFFAOYSA-N	191.003	1.687	0	50	ADAA	
C[C@@H]1C[C@@H](C)C(=O)[C@H](F)C1	536952435	CCGMKEVAJMELJF-FSDSQADBSA-N	144.189	1.960	0	50	ADAA	
CCC[C@@](C)(CC(=O)O)NC(C)=O	686807253	RMQCNUFLRJTHKI-VIFPVBQESA-N	187.239	1.156	0	50	ADAA	
O=C(O)[C@H]1C[C@@H](C(F)(F)F)CO1	1857781356	MHWJYCMUQLBOMJ-QWWZWVQMSA-N	184.113	1.038	0	50	ADAA	
NC(=O)c1ccc(C(F)(F)F)cc1	53520	WEJHBEDHLLBJFW-UHFFFAOYSA-N	189.136	1.804	0	50	ADAA	in-vitro
Nc1cccc(-c2ncon2)c1	131229	CWRSPLSEUDCICE-UHFFFAOYSA-N	161.164	1.319	0	50	ADAA	in-vitro
CCN(CC)C(=O)c1ccccc1O	406334	ZVYXEXAXXWINEH-UHFFFAOYSA-N	193.246	1.874	0	50	ADAA	in-vitro
NCc1ccc(F)cc1F	409200	QDZZDVQGBKTLHV-UHFFFAOYSA-N	143.136	1.424	0	50	ADAA	in-vitro
C1CN2CCC1CC2	1486613	SBYHFKPVCBCYGV-UHFFFAOYSA-N	111.188	1.102	0	50	ADAA	in-vitro
CCCC1=NCCO1	1711791	GXCJLVVUIVSLOQ-UHFFFAOYSA-N	113.160	1.215	0	50	ADAA	in-vitro
O=c1cccccc1	2034873	QVWDCTQRORVHHT-UHFFFAOYSA-N	106.124	1.047	0	50	ADAA	
CCOCCOCCOCC	2041052	RRQYJINTUHWNHW-UHFFFAOYSA-N	162.229	1.076	0	50	ADAA	in-vivo
c1ccc(C[C@@H]2CCCN2)cc1	2382427	NKHMSOXIXROFRU-NSHDSACASA-N	161.248	1.981	0	50	ADAA	in-vitro
CCN(CC)C1CCNCC1	2539008	OUXRMEUJNPVXMM-UHFFFAOYSA-N	156.273	1.080	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)C(F)(F)F	2569186	UQJLSMYQBOJUGG-UHFFFAOYSA-N	170.130	1.890	0	50	ADAA	in-vitro
O=Cc1cccc2c1OC(F)(F)O2	2569258	NIBFJPXGNVPNHK-UHFFFAOYSA-N	186.113	1.821	0	50	ADAA	in-vitro
O[C@H]1Cc2ccccc21	3107554	SKLKSDFOCXHYOO-QMMMGPOBSA-N	120.151	1.276	0	50	ADAA	in-vitro
CCCC[C@H]1CCCN1	3732268	CKHOSERPJPIUIL-QMMMGPOBSA-N	127.231	1.929	0	50	ADAA	in-vitro
CC(=O)N1c2ccc(N)cc2C[C@H]1C	4951398	AMGUMEGDMJDXLL-SSDOTTSWSA-N	190.246	1.566	0	50	ADAA	in-vitro
Cc1cnc(NC(=O)C2CC2)s1	13330247	BVLOQNYBUVHSJP-UHFFFAOYSA-N	182.248	1.800	0	50	ADAA	
COc1cccc2n[nH]c(C(=O)O)c12	14985008	UNCWFHMSYTUYDL-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
CN(C)CCN(C)C[C@@H]1CC=CCC1	19634989	GACWGUYXVNKKDR-GFCCVEGCSA-N	196.338	1.836	0	50	ADAA	
Cc1c(C(=O)O)sc2nccn12	33419105	AQIPOVXEAHMJOU-UHFFFAOYSA-N	182.204	1.402	0	50	ADAA	in-vitro
C1CCN(C[C@@H]2CCCCN2)CC1	38193760	QYKGBJGIKHJGFR-NSHDSACASA-N	182.311	1.614	0	50	ADAA	in-vitro
N[C@@H]1CCOc2cc(F)ccc21	64034211	UMQCCSDLCJERPE-MRVPVSSYSA-N	167.183	1.608	0	50	ADAA	in-vitro
Nc1cnc2cccc(O)c2c1	91692888	VMEDORXRXKSRNC-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	
Nc1nc(C(F)(F)F)c(CO)s1	95830489	YCFRUGDBRCSGCS-UHFFFAOYSA-N	198.169	1.236	0	50	ADAA	in-vitro
C[C@@H]1CCCN([C@H](C)CC(=O)O)C1	101309801	MLOBZWDEVQJGKJ-RKDXNWHRSA-N	185.267	1.582	0	50	ADAA	
C#Cc1ccc(C#N)cc1F	146824245	JNWCPTRFSLGODM-UHFFFAOYSA-N	145.136	1.679	0	50	ADAA	
CC(=O)N1[C@H]2CC[C@H]1CC(C)C2	200725341	AEKGZMDEUGKTNR-UWVGGRQHSA-N	167.252	1.796	0	50	ADAA	
C[C@]1(C[C@H]2CO2)CCCO1	202153840	LKTUCFNODJWKQG-JGVFFNPUSA-N	142.198	1.344	0	50	ADAA	
C[C@@]1(CN)COc2ccccc21	212162418	CJSPSJKJYGWRAR-SNVBAGLBSA-N	163.220	1.295	0	50	ADAA	
Nc1cccc(F)c1-c1cn[nH]c1	228984404	SRGRCPJNBHXXDU-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
O=C(O)[C@@H]1CCC[C@H](C(F)(F)F)O1	1857786949	RAHAKZJVFNMJQF-CRCLSJGQSA-N	198.140	1.571	0	50	ADAA	
CCC(=O)Nc1cccc(C(N)=O)c1	36680	ATXPEEOVYIDKCI-UHFFFAOYSA-N	192.218	1.134	0	50	ADAA	
NCCc1nc2ccccc2[nH]1	80438	GJEPMYMUORZPMP-UHFFFAOYSA-N	161.208	1.064	0	50	ADAA	in-vitro
Cc1ccc([C@H](CN)CC(=O)O)cc1	297459	MSZRPURXKHMSFF-JTQLQIEISA-N	193.246	1.512	0	50	ADAA	
NCC[C@H](O)c1ccccc1	1597644	PHIYHIOQVWTXII-VIFPVBQESA-N	151.209	1.069	0	50	ADAA	in-vitro
CCc1ccc(O)c(OC)c1	1631205	CHWNEIVBYREQRF-UHFFFAOYSA-N	152.193	1.963	0	50	ADAA	endogenous,in-man
CCC1CCC(N)CC1	1716448	IKQCKANHUYSABG-UHFFFAOYSA-N	127.231	1.914	0	50	ADAA	in-vitro
O=CNc1c(Cl)ncnc1Cl	2541698	INAVTYBULIFSLK-UHFFFAOYSA-N	192.005	1.352	0	50	ADAA	
C[C@H](O)CC(C)(C)C	4528617	OIBKGNPMOMMSSI-LURJTMIESA-N	116.204	1.803	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC(=O)NC=C2	6258877	OQNNFDKEVAURGV-UHFFFAOYSA-N	189.214	1.338	0	50	ADAA	in-vitro
Cc1cc(CO)cs1	6857783	TZUNKFFVTXJZRN-UHFFFAOYSA-N	128.196	1.549	0	50	ADAA	in-vitro
O=C(NC1CCCC1)NC1CC1	9874274	RFPCAYJJBOGCPR-UHFFFAOYSA-N	168.240	1.391	0	50	ADAA	
CN(C)[C@H](C(=O)O)c1ccccc1F	15635570	JCWUTEGWHABTTF-VIFPVBQESA-N	197.209	1.513	0	50	ADAA	in-vitro
C[C@@H]1CNC(c2ccc(N)cc2)=N1	16123873	KLKKLKAARKRYCV-SSDOTTSWSA-N	175.235	1.007	0	50	ADAA	
COc1ccccc1[C@@H](CN)N(C)C	19361938	ZRTQZYSQNJLSRJ-SNVBAGLBSA-N	194.278	1.257	0	50	ADAA	in-vitro
O=C(O)Cc1cn2cc(F)ccc2n1	36243579	BCEIVHFHEKSKDX-UHFFFAOYSA-N	194.165	1.101	0	50	ADAA	in-vitro
COC(=O)c1cnc(Cl)c(C)n1	39255211	GGNGFNQPYMKDDR-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	in-vitro
Fc1c[nH]c2ncnc(Cl)c12	63110815	OOBFPXOXHUBRDN-UHFFFAOYSA-N	171.562	1.750	0	50	ADAA	in-vitro
Clc1cncc2cn[nH]c12	87493336	APDMSWSXGSRFCJ-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	
C1=NCCc2ccsc21	196612968	QSHYKABEGLZUQT-UHFFFAOYSA-N	137.207	1.723	0	50	ADAA	
CC(C)(C)[C@@H](N)[C@]1(O)CCSC1	958528267	LVSORKCQGZHLFB-APPZFPTMSA-N	189.324	1.228	0	50	ADAA	
CC[C@]1(C)C=C(C(=O)O)C1	1535645344	XMQJRJPCRIRXSF-MRVPVSSYSA-N	140.182	1.817	0	50	ADAA	
Cc1cccc(N2CCNCC2)c1	66066	JIWHIRLNKIUYSM-UHFFFAOYSA-N	176.263	1.405	0	50	ADAA	in-vitro
Cc1cc(C)n2c(=S)[nH]nc2n1	312529	YINCJELKAOSUAF-UHFFFAOYSA-N	180.236	1.404	0	50	ADAA	in-vitro
COc1cccc(C)c1N	389713	HKOJYPPTIPJZAZ-UHFFFAOYSA-N	137.182	1.586	0	50	ADAA	in-vitro
Nc1ccc(Br)nc1	1427060	XTHKRYHULUJQHN-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CCC(C)(C)N	1587801	GELMWIVBBPAMIO-UHFFFAOYSA-N	87.166	1.134	0	50	ADAA	in-vitro
COC(=O)CCc1ccc(OC)cc1	1702387	AKQLYAFBUYHFCK-UHFFFAOYSA-N	194.230	1.801	0	50	ADAA	biogenic,in-vitro
OCCCCC1CCNCC1	2507164	YRKCHKQZWFMCPB-UHFFFAOYSA-N	157.257	1.149	0	50	ADAA	in-vitro
O=C(O)c1cc(O)ccc1Cl	2525474	UTVCLUZQPSRKMY-UHFFFAOYSA-N	172.567	1.744	0	50	ADAA	in-vitro
Oc1cccc(C2CCNCC2)c1	2576975	FINLIMGQGJZNRN-UHFFFAOYSA-N	177.247	1.859	0	50	ADAA	in-vitro
O=C(O)c1cc2cccnc2s1	4271725	XGCSHAYMNOFFNA-UHFFFAOYSA-N	179.200	1.995	0	50	ADAA	in-vitro
CNC(=O)C1CCCCC1	6625921	VJPHAMJNGICSLT-UHFFFAOYSA-N	141.214	1.313	0	50	ADAA	
COC(=O)c1cc(C)cc(N)c1	14985981	BPJRIMLTKIFIHS-UHFFFAOYSA-N	165.192	1.364	0	50	ADAA	in-vitro
Cc1ccnc([C@H]2CCCNC2)n1	19686164	PBNGEIURBHPMNA-VIFPVBQESA-N	177.251	1.252	0	50	ADAA	
N[C@H]1C(=O)Nc2cc(Cl)ccc21	20283997	WTHRYAWCOFANQC-SSDOTTSWSA-N	182.610	1.292	0	50	ADAA	in-vitro
Clc1nncc2cnccc12	31441073	VSDYJUAGXAHWBC-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	
O=S(=O)(O)C1CCCCCC1	34722802	FIUANIHAOGKZPK-UHFFFAOYSA-N	178.253	1.597	0	50	ADAA	
CCC[C@H](N)C(C)C	36684009	BAXIQGRSUXFBCH-ZETCQYMHSA-N	115.220	1.770	0	50	ADAA	
COC(=O)c1ccc(C)cc1F	44200122	LLOLLEPUQXDZSG-UHFFFAOYSA-N	168.167	1.921	0	50	ADAA	in-vitro
OCCc1ccc(F)cc1F	44379652	BAOQAPMRTVBEKF-UHFFFAOYSA-N	158.147	1.500	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NCC1(N)CC1	95635172	YSKANSLBXDBPSZ-UHFFFAOYSA-N	186.255	1.002	0	50	ADAA	in-vitro
O=C(O)C1C[C@H]2C[C@@H]2C1	100503674	IEEUSWYDXDXBNK-RFZPGFLSSA-N	126.155	1.117	0	50	ADAA	in-vitro
O=S1(=O)Cc2ccc(F)cc2N1	141258105	ZPSHATZVADDRFC-UHFFFAOYSA-N	187.195	1.081	0	50	ADAA	
COc1cc(Cl)cnc1C(=O)O	214889104	ZIRPEVXBEZKGKY-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
OC[C@H]1CCC[C@@H](C(F)(F)F)N1	215085762	PUEGOKLWMVVZFX-RITPCOANSA-N	183.173	1.052	0	50	ADAA	in-vitro
CC(=O)OC[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	253490543	JCEUPGJHGJZUHO-HGERKYINSA-N	190.242	1.307	0	50	ADAA	
COc1cc(F)cc(OC)c1F	263623046	DDXZXANZEOKIDC-UHFFFAOYSA-N	174.146	1.982	0	50	ADAA	
Nc1nc(Br)ccc1F	307578031	NBALYPYUMLGQIW-UHFFFAOYSA-N	191.003	1.565	0	50	ADAA	
N[C@H](C1CC1)C1(O)CCCCC1	958527754	GPRQSLUBFHBYCQ-SECBINFHSA-N	169.268	1.419	0	50	ADAA	
Cc1cn(C)nc1-c1cn(C)cn1	1875291482	ATYOSEAWJHYOBR-UHFFFAOYSA-N	176.223	1.129	0	50	ADAA	
CCOC(=O)Cc1ccccn1	156953	IUDKTVXSXWAKJO-UHFFFAOYSA-N	165.192	1.187	0	50	ADAA	in-vitro
NCc1cccc(Cl)c1	164422	BJFPYGGTDAYECS-UHFFFAOYSA-N	141.601	1.799	0	50	ADAA	in-vitro
NC(=O)N1CCc2cc(Cl)ccc21	396968	BOMYLDVQOSGKAD-UHFFFAOYSA-N	196.637	1.781	0	50	ADAA	in-vitro
O=C(O)CCNc1ccccc1	397395	AQKKRXMVSOXABZ-UHFFFAOYSA-N	165.192	1.573	0	50	ADAA	in-vitro
Nc1nccc(-c2ccccc2)n1	400269	DMEGQEWPMXDRMO-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
COc1ccccc1C(C)=O	1602584	DWPLEOPKBWNPQV-UHFFFAOYSA-N	150.177	1.898	0	50	ADAA	endogenous,in-man
O=C(O)c1ccc(O)cc1F	2574364	NXWTWYULZRDBSA-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	
CCOC(=O)c1cncc(Cl)c1	3621413	NPPHNBKRBUSDQB-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
OCc1cc(-c2ccco2)on1	4277358	NBBDGNIUCJFJPO-UHFFFAOYSA-N	165.148	1.427	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)n1cccc1	6658162	LKACFKDMCAVANS-QMMMGPOBSA-N	167.208	1.612	0	50	ADAA	
c1ccc2c(c1)OCc1nccn1-2	13212329	OLSKHRIBLYNWSS-UHFFFAOYSA-N	172.187	1.765	0	50	ADAA	
CC(C)CC(=O)[C@H]1CCCNC1	19088726	JAHXSEWOKQSFCX-VIFPVBQESA-N	169.268	1.601	0	50	ADAA	in-vitro
COc1ccc2[nH]cc(CN)c2c1	20269183	CAHOMULUOHSWPI-UHFFFAOYSA-N	176.219	1.635	0	50	ADAA	in-vivo
COC(=O)c1cccc2cnn(C)c12	30678049	ARLZANUTGUOGEG-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	in-vitro
CC1(C)CCCC[C@H]1N	33835002	XVXGXOJNGBLOKR-SSDOTTSWSA-N	127.231	1.914	0	50	ADAA	in-vitro
N[C@@H]1COCO[C@H]1c1ccccc1	34108665	KNURWXWPWSONGI-ZJUUUORDSA-N	179.219	1.059	0	50	ADAA	
OCc1cnccc1C(F)(F)F	35570018	WQRWBLLHQHAGBM-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
Cc1cc(N)cc(Br)n1	39258451	GKNGDJAGDPAQHO-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=CN1CCCc2cc(F)ccc21	39953762	XJTRLWYQQNGUMV-UHFFFAOYSA-N	179.194	1.735	0	50	ADAA	
COc1nc(Cl)ccc1C(=O)O	59953278	BWEDPOXJDWAJGX-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
Clc1nccnc1CNC1CC1	66322946	DQPLYIDVSXGUFJ-UHFFFAOYSA-N	183.642	1.382	0	50	ADAA	
O=CNc1nc2c(s1)CCCC2	71864432	XESJDUYKNSPXKE-UHFFFAOYSA-N	182.248	1.590	0	50	ADAA	in-vitro
O=C(O)c1ccc2c(=O)[nH]ccc2c1	82767310	BMHOAEQKRSPMLK-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
CC(C)OC(=O)c1nccs1	222444440	WOCBUWGNQAMXNW-UHFFFAOYSA-N	171.221	1.708	0	50	ADAA	
O=Cc1ncc(C(F)(F)F)cc1O	238660049	DYBHGXCQORFMKN-UHFFFAOYSA-N	191.108	1.619	0	50	ADAA	
C[C@@H]1CC(=O)[C@H](F)[C@H](C)C1	306540154	RKAWHMKGNSFUFH-SHYZEUOFSA-N	144.189	1.960	0	50	ADAA	
Cc1cn2nccc2c(Cl)n1	1536220516	UYWQLNVIKYEDKS-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
CO[C@]1(C)OC(=O)c2cc(F)ccc21	1772716018	ITOUITQVBKVPCZ-SNVBAGLBSA-N	196.177	1.815	0	50	ADAA	
CCOC(=O)c1[nH]c(C)c(CO)c1C	158978	JRGMZVGYKJMSHG-UHFFFAOYSA-N	197.234	1.301	0	50	ADAA	
CC(=O)CC(=O)N(C)c1ccccc1	1665060	IQYZGBSHBFRNED-UHFFFAOYSA-N	191.230	1.629	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C)nc1	1721679	FEWVINDUUUHRKM-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
C1CC([C@@H]2CCCN2)C1	3732438	LOYAIHRKONEJEX-QMMMGPOBSA-N	125.215	1.539	0	50	ADAA	in-vitro
C[C@@H]1NCCc2sccc21	4218410	IKTLCKCXJUXCSP-LURJTMIESA-N	153.250	1.955	0	50	ADAA	in-vitro
Cc1cc(C=O)cs1	4999814	XITNVIKTFZONKR-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	in-vitro
CC(=O)c1cscn1	6357117	SUCLFBXGJZQZEH-UHFFFAOYSA-N	127.168	1.346	0	50	ADAA	in-vitro
CC[C@@H](CO)NCc1cccs1	13941963	HAQTVYDMTSBENX-QMMMGPOBSA-N	185.292	1.609	0	50	ADAA	
COc1ccc2[nH]ncc2c1	14983627	GZWWDKIVVTXLFL-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
S=C1N[C@@H](c2ccccc2)CO1	15021162	LVIJIGQKFDZTNC-MRVPVSSYSA-N	179.244	1.632	0	50	ADAA	
CN(C)c1ccc(C=O)c(O)c1	16124794	KURCTZNCAHYQOV-UHFFFAOYSA-N	165.192	1.271	0	50	ADAA	in-vitro
Nc1cc2cc[nH]c2cn1	18551745	PFKVAHFIYOMPMX-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	
CC(=O)Cc1ccc(C)cn1	19088017	IHWRVCONMXLQQT-UHFFFAOYSA-N	149.193	1.522	0	50	ADAA	in-vitro
N[C@@H]1CCN(C2CCCCC2)C1	20160409	DPEPZAJVZHRORQ-SECBINFHSA-N	168.284	1.352	0	50	ADAA	in-vitro
CC(=O)C1(Cl)CC1	22112861	KADOHHPNWMXGNG-UHFFFAOYSA-N	118.563	1.347	0	50	ADAA	
CC(C)CCC1C(=O)CCC1=O	32136223	TYOWQTJGWOMCML-UHFFFAOYSA-N	168.236	1.971	0	50	ADAA	
Cn1cc2ccc(CN)cc2n1	36533307	ORWLQHZUHRSDNC-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	
Oc1ccc2[nH]ncc2c1Cl	39129168	SGGVCALTHVTDBA-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
C[C@]12CCC[C@@H](O)[C@H]1C2	43761702	IYHFQMCKRKRGHN-BWZBUEFSSA-N	126.199	1.557	0	50	ADAA	
N[C@@H]1CCO[C@@H](c2ccccc2)C1	59622752	GAMBPQOUYCSFLZ-GHMZBOCLSA-N	177.247	1.865	0	50	ADAA	in-vitro
O=Cc1cc(O)ccc1Cl	65336757	BAYTZPDBXASXLK-UHFFFAOYSA-N	156.568	1.858	0	50	ADAA	in-vitro
O=C(O)c1cc2c(Cl)ccnc2[nH]1	67176138	YJOYSLRWGHGFKN-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
COC(=N)c1cccs1	100223036	XNOKHLOMKSJULZ-UHFFFAOYSA-N	141.195	1.720	0	50	ADAA	in-vitro
Cc1[nH]c2ncccc2c1C(=O)O	108265897	GLFUOZIJJSLQTD-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	
Nc1cc(F)cc(O)c1F	146150246	FRZBCJQUYGTJKW-UHFFFAOYSA-N	145.108	1.253	0	50	ADAA	
C[C@@H]1Cc2cc(O)ccc2O1	149161542	MCNGSWCPJVSXDN-ZCFIWIBFSA-N	150.177	1.716	0	50	ADAA	
N[C@@H]1CCC[C@H](OC(F)F)C1	158851650	USDBMIDEVGRNIN-RITPCOANSA-N	165.183	1.496	0	50	ADAA	in-vitro
Oc1cnn([C@H]2CCCCO2)c1	238694394	ABKOWXIYQYXRMS-MRVPVSSYSA-N	168.196	1.288	0	50	ADAA	
Cc1ccc(O[C@H]2C[C@H](N)C2)cc1	251294686	YMNVFTIVKLYQAI-HOMQSWHASA-N	177.247	1.864	0	50	ADAA	
CCOC(=O)C[C@](C)(N)[C@@H](C)CC	379354216	HUHHZVRRHSNFCX-WPRPVWTQSA-N	187.283	1.703	0	50	ADAA	
CO[C@@H]1C[C@@H](CN)C1(C)C	1772716063	NANDLRXIIVXTLV-NKWVEPMBSA-N	143.230	1.006	0	50	ADAA	
CN[C@@H](C)Cc1ccc(O)cc1	615	SBUQZKJEOOQSBV-QMMMGPOBSA-N	165.236	1.543	0	50	ADAA	world
C1=C(c2ccco2)N2CCN=C2S1	189112	DHYPYHUCGZMJCS-UHFFFAOYSA-N	192.243	1.996	0	50	ADAA	
Cc1ccc2c(C)[n+](C)ccn12	245876	SUZSODJXSTWHAX-UHFFFAOYSA-N	161.228	1.381	0	50	ADAA	
N=C(N)NCc1ccccc1Cl	1458853	AKIBCPLFOPWWPF-UHFFFAOYSA-N	183.642	1.323	0	50	ADAA	
COc1ccc2[nH]cc(C(=O)O)c2c1	1569527	RVVSEZGJCOAUED-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	in-vitro
Cc1cc(C=O)c(C)[nH]1	1769325	GTWDXQPFVZMHNZ-UHFFFAOYSA-N	123.155	1.444	0	50	ADAA	
OCc1ccccc1Br	1996019	IOWGHQGLUMEZKG-UHFFFAOYSA-N	187.036	1.941	0	50	ADAA	in-vitro
COc1c(F)ccc(N)c1F	2527852	ISMLABQIDHXORP-UHFFFAOYSA-N	159.135	1.556	0	50	ADAA	
CNC1CCC(C)CC1	4205628	YBPHGVBAJQGYDH-UHFFFAOYSA-N	127.231	1.785	0	50	ADAA	in-vitro
CCn1c(C)n[nH]c1=S	4593967	HMBNMNFOZXEMIL-UHFFFAOYSA-N	143.215	1.269	0	50	ADAA	in-vitro
C[C@H](Sc1ccccn1)C(=O)O	5739057	FAAIBCMHMKYUAH-LURJTMIESA-N	183.232	1.647	0	50	ADAA	in-vitro
Cc1n[nH]c(CCC(=O)O)c1C	19089059	FVVLUTXXHDGTHR-UHFFFAOYSA-N	168.196	1.044	0	50	ADAA	
COC(=O)c1cnccc1C	20357986	XEXPJABJVHEOCX-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
COc1ccccc1C(C)(C)O	32191020	YFCPNGWWGKAUHJ-UHFFFAOYSA-N	166.220	1.923	0	50	ADAA	
Nc1cnc(-c2cccnc2)s1	44121545	MUNKBMPBTNZCTE-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
CCN1Cc2cc(N)ccc2C1=O	44682233	JABHYVLKNVQMNM-UHFFFAOYSA-N	176.219	1.245	0	50	ADAA	in-vitro
O=Cc1ncc(F)cc1Cl	85210398	AEBPZQQCUYFFJL-UHFFFAOYSA-N	159.547	1.687	0	50	ADAA	in-vitro
O=c1[nH]ccc2cc(Cl)ncc12	95635296	ALJYDCYFBWNNLH-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
O=C(O)[C@@]1(Cl)C[C@H]2C=C[C@H]1C2	100259371	BVPVSEUOWYGHBO-VMHSAVOQSA-N	172.611	1.645	0	50	ADAA	
COC(=O)c1cc(N)nc(Cl)c1	104384928	MYBUXYUDDLFCPJ-UHFFFAOYSA-N	186.598	1.104	0	50	ADAA	
O=Cc1cccc(OCF)c1	145249475	AKVXSWRHCXDNEA-UHFFFAOYSA-N	154.140	1.805	0	50	ADAA	
CCOB1O[C@H](C)CC(C)(C)O1	170162466	JOHWACCNDCSHCO-SSDOTTSWSA-N	172.033	1.612	0	50	ADAA	
CCOC(=O)/C=C/c1cncs1	225360004	ZHDWGLWIAHGRFQ-ONEGZZNKSA-N	183.232	1.719	0	50	ADAA	
CC(C)CSc1nn(C)cc1N	231666499	AXBJNYJILPRDSF-UHFFFAOYSA-N	185.296	1.750	0	50	ADAA	
Nc1cc(OC(F)(F)F)ccn1	238704841	OOTFIRIPQWSBKK-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	
CC(=O)O[C@@H]1[C@H]2C[C@@H]3[C@@H]4CC[C@@H]2[C@H]4[C@H]31	257358999	XVIGPRPSLDZYPU-IINVYNELSA-N	192.258	1.840	0	50	ADAA	
CSC[C@H]1CC[C@H](N)CC1	575442684	DTQPLYIZDFXBGM-ZKCHVHJHSA-N	159.298	1.867	0	50	ADAA	
CCC(CC)n1ncc(N)n1	685951149	MQDRQWDJKYNFCB-UHFFFAOYSA-N	154.217	1.221	0	50	ADAA	
C[C@H]1S[C@@H](c2ccccc2)NC1=O	289642	LHWYMGUUEPNKPD-XCBNKYQSSA-N	193.271	1.937	0	50	ADAA	
COc1ccccc1OC	388251	ABDKAPXRBAPSQN-UHFFFAOYSA-N	138.166	1.704	0	50	ADAA	endogenous,in-man
CC(=O)OCc1ccco1	388413	CKOYRRWBOKMNRG-UHFFFAOYSA-N	140.138	1.343	0	50	ADAA	endogenous,in-man
CCOC(=O)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2	1319217	NSMNOJJQBXBPGS-WUSGRAFWSA-N	181.235	1.387	0	50	ADAA	in-vitro
N=C(N)c1cc(F)cc(F)c1	1437907	OCOJRZRBYPOQET-UHFFFAOYSA-N	156.135	1.249	0	50	ADAA	in-vitro
Cc1ccc(CNCCO)cc1	1592721	UJPXOHXMJDQRLY-UHFFFAOYSA-N	165.236	1.077	0	50	ADAA	in-vitro
CCC[C@@H](C)[C@H](C)O	1609506	IRLSKJITMWPWNY-RQJHMYQMSA-N	116.204	1.803	0	50	ADAA	in-vitro
CC(C)NC[C@@H](O)Cc1ccccc1	2016763	SHNJNXNMYKGBGP-LBPRGKRZSA-N	193.290	1.588	0	50	ADAA	
Nc1c(F)cnc(F)c1F	2386504	YGXNVYOBTXUTMF-UHFFFAOYSA-N	148.087	1.081	0	50	ADAA	in-vitro
Nc1cc(=O)[nH]c2ccccc12	2550723	UGZHBEHGSJQMGC-UHFFFAOYSA-N	160.176	1.110	0	50	ADAA	in-vitro
COc1cc2c(cc1O)C=NCC2	4262163	UQBWYWCIBNWMPI-UHFFFAOYSA-N	177.203	1.376	0	50	ADAA	in-vitro
Cc1[nH]c2ccc(C(N)=O)cc2c1C	8535854	MGDDNBUVXGOULU-UHFFFAOYSA-N	188.230	1.884	0	50	ADAA	in-vitro
COc1ccc(C[C@H](C)C(=O)O)cc1	9280442	ZLBZKSGFGIEZGQ-QMMMGPOBSA-N	194.230	1.958	0	50	ADAA	in-vitro
COc1cccc2ccc(=O)[nH]c12	12341329	CRFVOPJWKSACNO-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	
CC(=O)Cc1c(C)n[nH]c1C	12372237	RLNUZSMCJBZMAT-UHFFFAOYSA-N	152.197	1.158	0	50	ADAA	in-vitro
S=c1nc(C2CC2)[nH][nH]1	12505190	UXLAKBJTDVLSLL-UHFFFAOYSA-N	141.199	1.345	0	50	ADAA	in-vitro
NCc1nc2cc(Cl)ccc2o1	14987879	JNUWJMBBBWTDGL-UHFFFAOYSA-N	182.610	1.940	0	50	ADAA	
Cc1nc2c(Cl)cccc2c(=O)[nH]1	15021407	KEGYAYOQTQMORC-UHFFFAOYSA-N	194.621	1.885	0	50	ADAA	
N[C@@H]1CCOc2c(F)cccc21	16082969	HXACNHXAKSMYNU-MRVPVSSYSA-N	167.183	1.608	0	50	ADAA	in-vitro
CCOC(=O)c1ncoc1C1CC1	34071122	FFBACWXOVOFWQR-UHFFFAOYSA-N	181.191	1.729	0	50	ADAA	
COC(=O)c1c[nH]cc1C	34515257	CXMYWJRJTQUXQD-UHFFFAOYSA-N	139.154	1.110	0	50	ADAA	in-vitro
O=C(O)CCC1CCOCC1	35322909	INABGJQICWLYSG-UHFFFAOYSA-N	158.197	1.278	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(O)c(C)c1	39212394	UBFCYPQWMPUWJN-UHFFFAOYSA-N	180.203	1.416	0	50	ADAA	in-vitro
NC(=O)C1CCC(F)(F)CC1	40186597	JKPXYSGFTYLPTJ-UHFFFAOYSA-N	163.167	1.297	0	50	ADAA	in-vitro
C[C@](O)(C1CCNCC1)C(F)(F)F	57219139	CLMDMJJVIPEREU-ZETCQYMHSA-N	197.200	1.299	0	50	ADAA	in-vitro
CN1C[C@H](c2ccccc2)CC1=O	71773438	NJSMSOSBMMZSSB-SNVBAGLBSA-N	175.231	1.632	0	50	ADAA	
C[C@H]1C[C@H]2[C@H](CCC23OCCO3)[C@H]1O	71786150	BINGGDNIAGPACQ-XKNYDFJKSA-N	198.262	1.156	0	50	ADAA	
COC(=O)c1csc2c1CCNC2	85224374	KXGHYODCZRQBOO-UHFFFAOYSA-N	197.259	1.180	0	50	ADAA	
COC(=O)C[C@@]1(N)CCCC[C@@H]1C	86851470	RUVZBTIAPZOJOK-WPRPVWTQSA-N	185.267	1.457	0	50	ADAA	
Cc1ncsc1CCOC=O	91296992	MONFGMLYTMEKTC-UHFFFAOYSA-N	171.221	1.167	0	50	ADAA	
O=C(O)[C@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2	100052049	RXUUYFUQAGICCD-WZXRXUJPSA-N	166.220	1.897	0	50	ADAA	
Nc1cc(F)c(Cl)cc1C=O	130197784	PPZKIKDYHUPMON-UHFFFAOYSA-N	173.574	1.874	0	50	ADAA	
CC(=O)C1CC(F)(F)C1	145979388	OUSRYRUBLFSMDC-UHFFFAOYSA-N	134.125	1.621	0	50	ADAA	in-vitro
Nc1nc(Cl)c[nH]c1=S	584622169	YPRPTPFOEDVBNS-UHFFFAOYSA-N	161.617	1.375	0	50	ADAA	
C=CC(=O)N1CC(c2ccccn2)C1	1776004887	PTIBBGZJQDJOAC-UHFFFAOYSA-N	188.230	1.193	0	50	ADAA	
CC(=O)NC1(CCC(=O)O)CCCC1	1776006350	RVGIRXYPCHSTQF-UHFFFAOYSA-N	199.250	1.300	0	50	ADAA	
CC(C)(CN)c1cccc(O)n1	1857784196	OQCHSNKWZNQJLX-UHFFFAOYSA-N	166.224	1.024	0	50	ADAA	
Cc1nc2ccc(O)cc2o1	39661	RZKJWYDRDBVDJJ-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	
Cc1ccccc1NC=O	393706	ZXTLGJAARBNQGK-UHFFFAOYSA-N	135.166	1.563	0	50	ADAA	
O=C(O)CSc1ccncc1	406911	PGUPJAPHYIEKLT-UHFFFAOYSA-N	169.205	1.258	0	50	ADAA	in-vitro
C1CC[C@@H]2CNC[C@H]2C1	1622141	ODSNARDHJFFSRH-HTQZYQBOSA-N	125.215	1.396	0	50	ADAA	in-vitro
C[C@@H](NC(=N)N)c1ccccc1	2046405	KDEAYTOFKXHILE-SSDOTTSWSA-N	163.224	1.231	0	50	ADAA	
CC(=O)NCCOc1ccccc1F	2498391	NTRMPUJBZRSPNS-UHFFFAOYSA-N	197.209	1.341	0	50	ADAA	
Oc1ccc2c(c1)CCNC2	3847388	SCMZIFSYPJICCV-UHFFFAOYSA-N	149.193	1.038	0	50	ADAA	in-vitro
O=C(O)c1cncn1-c1ccccc1	3888358	FSVMTMFHLLEQAS-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
Fc1cccc(-c2nnco2)c1	6092419	LXPMVAYGVNNNIB-UHFFFAOYSA-N	164.139	1.876	0	50	ADAA	in-vitro
C[C@@H]1C(=O)N(C)c2ccccc21	14490354	IAYYHINCXXUDAR-ZETCQYMHSA-N	161.204	1.767	0	50	ADAA	
CCCOC[C@@H]1CCNC1	14632399	PSEAKSBJJHAVGC-MRVPVSSYSA-N	143.230	1.023	0	50	ADAA	in-vitro
O=C1NCCc2c(F)cccc21	14986058	ZZGXLZYBHQFPQV-UHFFFAOYSA-N	165.167	1.112	0	50	ADAA	in-vitro
c1ccc(CN2C[C@H]3C[C@@H]2CN3)cc1	22466727	JPRFUVVWNBBEDI-VXGBXAGGSA-N	188.274	1.233	0	50	ADAA	
CCC[C@H](O)[C@H](O)CCC	32154752	YOEZZCLQJVMZGY-OCAPTIKFSA-N	146.230	1.308	0	50	ADAA	
C[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@H]12	71786213	ICUSOQHTIOMJQC-RNSXUZJQSA-N	180.247	1.971	0	50	ADAA	
O=Cc1cc(C(F)(F)F)ccn1	72119999	FKNSTSIMTSEJOD-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
CN(C)c1cnc(Cl)cn1	95628664	LFUSMRMQLZUXEA-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
S=C1Cc2ccccc2N1	100000920	IGJWTYFTQNHSEK-UHFFFAOYSA-N	149.218	1.982	0	50	ADAA	in-vitro
COc1cccc(C(=O)CC(C)=O)c1	100047218	HUXYMKWEORLDII-UHFFFAOYSA-N	192.214	1.857	0	50	ADAA	in-vitro
CN1[C@H]2CC(=O)C[C@H]1[C@H]1CC[C@H]2C1	105225325	DUINGRBTGMDCEY-UUTMEEIUSA-N	179.263	1.448	0	50	ADAA	
OCc1cccc2ncsc12	113241720	KAWZXBGHYZRUQA-UHFFFAOYSA-N	165.217	1.789	0	50	ADAA	in-vitro
O=C(O)CCc1ccncc1F	132951744	IYPZWKYLDFQUEC-UHFFFAOYSA-N	169.155	1.238	0	50	ADAA	
CC1(C)[C@H]2CC=C(CO)C[C@@H]21	135994599	BLWHTASVUYWISZ-IUCAKERBSA-N	152.237	1.971	0	50	ADAA	
CON(C[C@H]1C[C@H]2CC[C@H]1C2)C(C)=O	817034533	ZBOXCEQXODEHGU-GARJFASQSA-N	197.278	1.833	0	50	ADAA	
N=c1[nH]c(-c2ccno2)cs1	1857781119	MLVLZAJGCVITKZ-UHFFFAOYSA-N	167.193	1.211	0	50	ADAA	
c1cncc(-n2cccc2)c1	159254	SPFWVEKHAJYTGG-UHFFFAOYSA-N	144.177	1.872	0	50	ADAA	in-vitro
O=C(O)c1cc(F)c(F)c(F)c1F	164939	SFKRXQKJTIYUAG-UHFFFAOYSA-N	194.083	1.941	0	50	ADAA	
Cc1cccc(-n2cc(CN)cn2)c1	333407	OVDUYNRSBLFGDZ-UHFFFAOYSA-N	187.246	1.639	0	50	ADAA	
O=C(O)CC1CCC1	1439023	FQRMJJJRCOMBKG-UHFFFAOYSA-N	114.144	1.261	0	50	ADAA	in-vitro
COC1=CC=CCC1	1841394	LNRUJSUKKBJFOM-UHFFFAOYSA-N	110.156	1.867	0	50	ADAA	
CCCOC(=O)CC(=O)OCCC	2169589	LWIWFCDNJNZEKB-UHFFFAOYSA-N	188.223	1.283	0	50	ADAA	in-vitro
COc1ccc(CN)c(F)c1F	2528370	DBQHLJOOMYBKNQ-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
CC(=O)NCc1ccc(F)cc1	2562036	IHNHPSHMZGCDCL-UHFFFAOYSA-N	167.183	1.462	0	50	ADAA	
O=C1CCN[C@H]2CCCC[C@@H]12	2751700	VZTBFFGJFFYFRT-SFYZADRCSA-N	153.225	1.108	0	50	ADAA	in-vitro
CC[C@@H]1NCCn2cccc21	4384244	KXOHPRHOYYETRK-QMMMGPOBSA-N	150.225	1.542	0	50	ADAA	in-vitro
Cc1ccc(O)c(Cl)n1	5046322	LCVJZBIGDFXRLU-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	
C[C@@H]1CCCCC(=O)N1	5664763	JAWSTIJAWZBKOU-ZCFIWIBFSA-N	127.187	1.065	0	50	ADAA	in-vitro
C[C@H](NC(N)=S)c1ccccc1	5763352	XTFIWYQHNZIYCQ-ZETCQYMHSA-N	180.276	1.581	0	50	ADAA	in-vitro
Nc1nc(-c2ccc(F)cc2)n[nH]1	18155376	NPXAOQLRLGISLR-UHFFFAOYSA-N	178.170	1.193	0	50	ADAA	
C[C@H]1C[C@H](C)CN(CCCCO)C1	19091207	LICXUVQWKVAKPC-QWRGUYRKSA-N	185.311	1.737	0	50	ADAA	in-vitro
N[C@@H]1CCc2cc(F)ccc21	19810466	POTIEZMRLKEJOZ-SECBINFHSA-N	151.184	1.772	0	50	ADAA	in-vitro
Cc1cc(-c2ccncc2)nc(N)n1	20859518	RXCKPAITZBWHHD-UHFFFAOYSA-N	186.218	1.429	0	50	ADAA	in-vitro
COc1ccc(OC[C@H](C)O)cc1	26401191	VRJJZESAMSRBTH-QMMMGPOBSA-N	182.219	1.455	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1CCN	39134159	AKORAGHXVCPPSO-SECBINFHSA-N	156.273	1.210	0	50	ADAA	in-vitro
C[C@]1(O)C2C3CC=CCC2C3[C@]1(C)O	44143737	VFOZYNUSFSSHGG-HRMDSCKTSA-N	194.274	1.330	0	50	ADAA	
CCC[C@@]1(C(=O)O)CCCNC1	59270616	ALLNHOJPRMMHQL-SECBINFHSA-N	171.240	1.241	0	50	ADAA	in-vitro
Brc1cccn2cnnc12	71790406	VGXAZVRSJKLGGG-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
Clc1nc(Cl)c2c(n1)CNC2	89222987	WJXFGDOFMONWMI-UHFFFAOYSA-N	190.033	1.387	0	50	ADAA	in-vitro
CN1CCN[C@@H](c2ccccc2)C1	97664120	IRMBVBDXXYXPEW-LLVKDONJSA-N	176.263	1.263	0	50	ADAA	in-vitro
COC(=O)c1cccc2nc(N)oc12	97757402	QPLOODLJYWYUKA-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	
CC(=O)OC[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1C	105138496	OOLNWDDAWUWWTK-MCNGFCJOSA-N	184.235	1.363	0	50	ADAA	
Nc1c(F)ccc(Cl)c1CO	127596474	VMUQPQBAEKQKFI-UHFFFAOYSA-N	175.590	1.554	0	50	ADAA	
COC(=O)[C@]1(C)CCC[C@H](N)C1	214005836	PYMSRNPVZDVUOZ-IONNQARKSA-N	171.240	1.067	0	50	ADAA	
Nc1ncc(C(F)(F)F)cc1O	216638493	NMUNUKLWMJMWMC-UHFFFAOYSA-N	178.113	1.388	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(C2CCC2)cn1	521396052	NYFVPQGCHLJTNX-UHFFFAOYSA-N	191.230	1.976	0	50	ADAA	
O=C(O)CCc1cc(Cl)no1	112524	ZGQBVKLPCMHTEI-UHFFFAOYSA-N	175.571	1.345	0	50	ADAA	in-vitro
OCc1ccc2ccccc2n1	158603	HREHOXSRYOZKNT-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
CC(=O)C(F)(F)C(F)(F)F	1675519	ZHJANTJICQVKOI-UHFFFAOYSA-N	162.057	1.773	0	50	ADAA	in-vitro
O=c1ccscc1	1716966	VNXUJPCYZSNXDG-UHFFFAOYSA-N	112.153	1.108	0	50	ADAA	
NCc1cccc(C(F)(F)F)n1	2529118	JDJHGZMTASXPEO-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
COc1cccc2c(C(=O)O)[nH]nc12	2547960	DSUBKQPNJIQYOT-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	
COCCCN[C@H]1CCSC1	2897671	OIUKTWGBQCQARI-QMMMGPOBSA-N	175.297	1.118	0	50	ADAA	
CC1(CN)CCCC1	3176927	GCMLGSALHMDQFS-UHFFFAOYSA-N	113.204	1.525	0	50	ADAA	in-vitro
NC[C@H]1C[C@@H]2CC[C@H]1C2	4129025	HWMZHVLJBQTGOL-GJMOJQLCSA-N	125.215	1.381	0	50	ADAA	
CCOC(=O)/C=C\Br	12405145	UJTJVQIYRQALIK-ARJAWSKDSA-N	179.013	1.458	0	50	ADAA	in-vitro
Cc1cnc2c(c1)CCC[C@@H]2O	39213571	IFBPXUKVACXFAS-VIFPVBQESA-N	163.220	1.760	0	50	ADAA	
O=Cc1cccc(-c2cc(=O)cc[nH]2)c1	65355627	MBTFNCZCDSZZTL-UHFFFAOYSA-N	199.209	1.854	0	50	ADAA	in-vitro
O=C(O)c1cc(Cl)c2nc[nH]c2c1	73633876	LSPCUMSBOIRTTP-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	
C[C@H](N)c1ncc(Cl)cc1F	91692946	MAYQGJSDQBLXHN-BYPYZUCNSA-N	174.606	1.894	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@H]1CC[C@H]2C1	104952328	WWYVXRWXUZUZQN-GENCIFFESA-N	152.237	1.803	0	50	ADAA	
Cc1cc(Br)cc(=O)o1	117165008	LLFSFJYWGVKYRP-UHFFFAOYSA-N	189.008	1.711	0	50	ADAA	in-vitro
CCc1cc(N)cc(C(=O)O)c1	144888448	IUDFIOPRZRKLOH-UHFFFAOYSA-N	165.192	1.529	0	50	ADAA	
COC(=O)c1cnc(C)c(OC)c1	238329567	WISKZVWIJHWQNS-UHFFFAOYSA-N	181.191	1.185	0	50	ADAA	
O=C1O[C@@H]2CCC[C@H]2[C@H]2COCCN12	238852619	GPDIDFNANQPPKY-DJLDLDEBSA-N	197.234	1.006	0	50	ADAA	in-vitro
CCc1cc(N)c(C(=O)O)c(F)c1	575718452	UITSAMBVDJBLHK-UHFFFAOYSA-N	183.182	1.669	0	50	ADAA	
CCC(=O)N1CCC[C@H](CCO)CC1	622729519	BENGDEVAHREFQL-JTQLQIEISA-N	199.294	1.408	0	50	ADAA	
NC1CCC2(CC1)CC(O)C2	1775956100	QPYXTVOBBTUSQW-UHFFFAOYSA-N	155.241	1.029	0	50	ADAA	
Cn1c(CO)nc2ccccc21	305703	SQRSIOZFPSFABI-UHFFFAOYSA-N	162.192	1.066	0	50	ADAA	in-vitro
COCc1cccc(C)n1	393733	TZXCNVCUQLKGGQ-UHFFFAOYSA-N	137.182	1.536	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC[C@@H](C)CC1=O	404402	FFVHHWOJYFCNJP-SFYZADRCSA-N	184.235	1.555	0	50	ADAA	
COc1ccc(C)cc1CC(=O)O	1656247	GHVGGBAEPWMNGB-UHFFFAOYSA-N	180.203	1.631	0	50	ADAA	in-vitro
CCOC(=O)CNc1cccc(F)c1	1732036	LLSZRAXUTMQVIF-UHFFFAOYSA-N	197.209	1.801	0	50	ADAA	in-vitro
Nc1cnn(Cc2ccc(F)cc2)c1	2576722	HDKXWJIPADYDEA-UHFFFAOYSA-N	191.209	1.653	0	50	ADAA	in-vitro
C[C@H]1CN(C(=O)C2CCC2)C[C@H](C)O1	5517443	HKODAXLTZSRZPW-IUCAKERBSA-N	197.278	1.422	0	50	ADAA	
C[C@H](NN)c1ccccc1	19171194	HHRZAEJMHSGZNP-ZETCQYMHSA-N	136.198	1.211	0	50	ADAA	in-man
O=C1CCN(c2cccc(F)n2)CC1	20246930	VDABBWFIBCXQRU-UHFFFAOYSA-N	194.209	1.390	0	50	ADAA	in-vitro
CC(C)N(C)CC1CCNCC1	21949057	SLHDSIBGFJHPKB-UHFFFAOYSA-N	170.300	1.326	0	50	ADAA	in-vitro
OCc1nc(-c2cccs2)no1	21951936	NURQVSUZJLTVMN-UHFFFAOYSA-N	182.204	1.290	0	50	ADAA	in-vitro
Cn1ccc2cccc(C=O)c21	26340346	JOBIAZYEJOMXEP-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	in-vitro
Clc1cscn1	34078081	DLRXEPREUKUZQO-UHFFFAOYSA-N	119.576	1.797	0	50	ADAA	in-vitro
Cc1oncc1Br	34278405	SBDZMDRGAWHCNX-UHFFFAOYSA-N	161.986	1.746	0	50	ADAA	
OCc1cccnc1C(F)(F)F	35570016	BQDXBKVSCIWSIJ-UHFFFAOYSA-N	177.125	1.593	0	50	ADAA	in-vitro
Cc1ccccc1C(=O)C(=O)O	39218550	JFSJOQODVWQCGJ-UHFFFAOYSA-N	164.160	1.262	0	50	ADAA	
Cc1ccc(-c2nc(CO)c[nH]2)cc1	39369385	NWXSBLKHDZDTRB-UHFFFAOYSA-N	188.230	1.877	0	50	ADAA	
CNCCNC1CCCCC1	39712242	IWUHWRSKHTWKHZ-UHFFFAOYSA-N	156.273	1.128	0	50	ADAA	
O=C(O)c1coc(Br)n1	44184982	OLHDAGXOANXUHG-UHFFFAOYSA-N	191.968	1.135	0	50	ADAA	in-vitro
OCc1ccncc1Br	64033993	LQBUZBOVEZBDEB-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(C)n1	66322858	FVJDKDPPYPBOEP-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
COc1ccc(C=O)c(Cl)n1	71863944	QXHZQUBXMXEKMX-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
Cc1ccc2ncc(C)n2c1	89202035	VVWRVGQVEMXVQB-UHFFFAOYSA-N	146.193	1.951	0	50	ADAA	in-vitro
N=C1SCC(=O)N1c1ccccc1	100699012	YMOROMMOECIGJU-UHFFFAOYSA-N	192.243	1.701	0	50	ADAA	
COC(=O)c1cc(O)ccc1N(C)C	144601901	HVDVLCHEGOGFCP-UHFFFAOYSA-N	195.218	1.245	0	50	ADAA	in-vitro
C[Si](C)(C)c1ccccn1	169743374	IBLKFJNZUSUTPB-UHFFFAOYSA-N	151.285	1.627	0	50	ADAA	in-vitro
NC[C@H]1CC[C@@H](C2CCCCC2)NC1	212756175	YBWVNNXRLYRNLV-PWSUYJOCSA-N	196.338	1.894	0	50	ADAA	
O[C@@H]1CCCC[C@H]1[C@H]1CCCCN1	238854251	NCZIEQILKFBUKL-HBNTYKKESA-N	183.295	1.680	0	50	ADAA	in-vitro
COCc1sccc1C(=O)O	536949372	HYCDUJDPVKYSNE-UHFFFAOYSA-N	172.205	1.593	0	50	ADAA	
Cc1n[nH]c(C)c1[C@H]1COCCN1C	583652217	JQMKCZGWDNSAIA-SECBINFHSA-N	195.266	1.030	0	50	ADAA	
COc1cccc2c(=O)[nH]c(C)nc12	20440	ZWCBMSNYXIFTCM-UHFFFAOYSA-N	190.202	1.240	0	50	ADAA	in-vivo
COc1cc(C(C)=O)cc(OC)c1O	156899	OJOBTAOGJIWAGB-UHFFFAOYSA-N	196.202	1.612	0	50	ADAA	in-vitro,metabolite
COc1ccc([C@H]2CNC(=O)C2)cc1	243017	YDVYLFOSWUPISL-SECBINFHSA-N	191.230	1.299	0	50	ADAA	in-vitro
O=Cc1cc(Br)c[nH]1	337448	RFQYNGQAZZSGFM-UHFFFAOYSA-N	173.997	1.590	0	50	ADAA	in-vitro
Cn1c(C(N)=O)cc2ccccc21	337721	CYDRRUIHHLXFKW-UHFFFAOYSA-N	174.203	1.277	0	50	ADAA	
CC(C)C(=O)NCc1cccnc1	341784	XLPSTAMNXUPMRJ-UHFFFAOYSA-N	178.235	1.354	0	50	ADAA	
Cc1ccccc1C1(O)CCNCC1	347518	IEMMIKLKEBDQLL-UHFFFAOYSA-N	191.274	1.566	0	50	ADAA	in-vitro
CC1=CC[C@H](C(C)(C)O)C[C@H]1O	407098	OMDMTHRBGUBUCO-DTWKUNHWSA-N	170.252	1.475	0	50	ADAA	in-man
COc1cc(Cl)ncn1	730496	KLJGSQVYUGQOAW-UHFFFAOYSA-N	144.561	1.139	0	50	ADAA	in-vitro
C[C@@H](CN)c1ccccc1	1506851	AXORVIZLPOGIRG-QMMMGPOBSA-N	135.210	1.749	0	50	ADAA	in-vitro
CCCCSCC[C@H](N)C(=O)O	2391061	LAXXPOJCFVMVAX-ZETCQYMHSA-N	191.296	1.322	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccc(C=O)cc1	2513819	OMFHZDXZIJJKFP-UHFFFAOYSA-N	191.230	1.637	0	50	ADAA	
CC(C)(C)NC(=O)c1cccnc1	3070885	UKLIVFNPJKDBAX-UHFFFAOYSA-N	178.235	1.610	0	50	ADAA	in-vitro
C[C@]12CCCCN1CCC[C@H]2CO	4235168	WVDUAOYJLFVEMW-WDEREUQCSA-N	183.295	1.633	0	50	ADAA	
Cc1ncc(C=O)s1	13483707	YELBTTSDCRQQRE-UHFFFAOYSA-N	127.168	1.264	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)CCCO	14444660	RXGFTUPFXKYRMW-UHFFFAOYSA-N	160.213	1.101	0	50	ADAA	in-vitro
COc1ccc2[nH]c(=O)sc2c1	14985077	NMPYQLRSABFZAG-UHFFFAOYSA-N	181.216	1.598	0	50	ADAA	in-vitro
CCC(CC)N1CCC(N)CC1	19474212	HUJXRKYMGBLFMK-UHFFFAOYSA-N	170.300	1.598	0	50	ADAA	
Nc1noc2cccc(F)c12	19869410	YYCPEUWXNKDHQE-UHFFFAOYSA-N	152.128	1.549	0	50	ADAA	in-vitro
O=C(O)CN1CCc2sccc2C1	21953443	NDXRNFGHRDRBGC-UHFFFAOYSA-N	197.259	1.191	0	50	ADAA	in-vitro
COc1cc2c(cc1O)CCC2=O	22060789	ACECGHQDQWBTBM-UHFFFAOYSA-N	178.187	1.530	0	50	ADAA	in-vitro
CCOc1ncc(C=O)s1	34599103	OMUBNKUNEFRWQE-UHFFFAOYSA-N	157.194	1.354	0	50	ADAA	
O=C(c1ncccc1F)C(F)(F)F	75855078	MLPYWARPLGQRPY-UHFFFAOYSA-N	193.099	1.966	0	50	ADAA	
CCC[C@@](C)(N)CC(=O)OC	86851405	VUGTUVXDLKGNKB-MRVPVSSYSA-N	159.229	1.067	0	50	ADAA	
Cc1cccnc1-c1ccn[nH]1	95495981	YBHRKGLATYQBHF-UHFFFAOYSA-N	159.192	1.780	0	50	ADAA	
C[C@@H]1CC(F)(F)CCN1	95629939	HNDFARYMAXVXRI-RXMQYKEDSA-N	135.157	1.394	0	50	ADAA	in-vitro
Cc1c2cc(CO)ccc2nn1C	95707506	RDISLGCWUMWSQR-UHFFFAOYSA-N	176.219	1.374	0	50	ADAA	
O=c1[nH]cnc2c(F)c(F)ccc12	160091708	QTATUHWBKZVCHU-UHFFFAOYSA-N	182.129	1.201	0	50	ADAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H]1O	169186752	FVUJIZNXJAXEJU-NKWVEPMBSA-N	187.239	1.034	0	50	ADAA	
Cn1ncc(C(C)(C)C)c1N	204827064	LFTMHYSCCQJJOS-UHFFFAOYSA-N	153.229	1.300	0	50	ADAA	
C1[C@H]2[C@@H]3[C@H]4O[C@H]5[C@@H]3[C@H]1[C@H]1[C@@H]5[C@@H]4[C@H]21	245227138	BTLTVYGUMREMCE-HNRSEZNOSA-N	160.216	1.142	0	50	ADAA	
CC[C@]1(C(=O)OC)O[C@]1(C)C(C)C	669384240	QQVBRYRZSQHXQC-NXEZZACHSA-N	186.251	1.753	0	50	ADAA	
CC(C)Cn1ncnc1Cl	1582939721	YHXMPHLHFVQDIN-UHFFFAOYSA-N	159.620	1.588	0	50	ADAA	
O=C1c2ccccc2C[C@@]12CCNC2	1857782952	FNSKPBBDIXSHQB-GFCCVEGCSA-N	187.242	1.405	0	50	ADAA	
C=Cc1cnccn1	152334	KANZWHBYRHQMKZ-UHFFFAOYSA-N	106.128	1.120	0	50	ADAA	in-vitro
Cc1cc(C)[nH]n1	594608	SDXAWLJRERMRKF-UHFFFAOYSA-N	96.133	1.027	0	50	ADAA	
C[C@H]1CCC[C@H](C)N1CC(=O)O	1677394	YLBXXWPPZXGSJT-YUMQZZPRSA-N	171.240	1.334	0	50	ADAA	in-vitro
CC(=O)OCCCN1CCCCC1	2963901	BGFZSLVFAWVFIS-UHFFFAOYSA-N	185.267	1.426	0	50	ADAA	
O[C@H]1CCCN(C[C@@H]2CC=CCC2)C1	5562171	LFAHAZYKDALXSI-NEPJUHHUSA-N	195.306	1.799	0	50	ADAA	
Nc1cccc(Cn2ccnc2)c1	6677784	HOZXQBSHRUITCX-UHFFFAOYSA-N	173.219	1.514	0	50	ADAA	in-vivo
CCCOc1cccc(CCN)c1	11805753	CDJFWESZVLIVIS-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
OCc1ccc2[nH]cnc2c1	12370312	ITPDIGZAMXKBCF-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
O=Cc1cccc(CCC(=O)O)c1	12956558	ARLNATTVWKMCFT-UHFFFAOYSA-N	178.187	1.516	0	50	ADAA	in-vitro
Cc1nc(CCN)sc1Cl	15635465	WHCCFMJFEKJTIZ-UHFFFAOYSA-N	176.672	1.606	0	50	ADAA	
COC(=O)CCN1CCCCCCC1	20303434	BYHVQYRYZSMEOM-UHFFFAOYSA-N	199.294	1.816	0	50	ADAA	
Cc1ncc(Br)cc1N	21993122	CBAXYISWNGGXOZ-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
CCc1nc2ncccc2o1	38415791	MJJNKEZINFMDHB-UHFFFAOYSA-N	148.165	1.785	0	50	ADAA	in-vitro
COC(=O)c1c(F)ccc(N)c1F	38540328	IUXHGFLADBGDTR-UHFFFAOYSA-N	187.145	1.334	0	50	ADAA	in-vitro
Cc1cnc(Cl)c(CO)c1	38843926	ZKCWUUTWVUVPKI-UHFFFAOYSA-N	157.600	1.536	0	50	ADAA	in-vitro
Nc1ccccc1-c1ncco1	39215762	QACOLYQTPFGDLC-UHFFFAOYSA-N	160.176	1.924	0	50	ADAA	in-vitro
CC(=O)OCc1ccc2c(n1)[C@@H](C)C2	45027765	MSCSLLYWSWWABE-ZETCQYMHSA-N	191.230	1.804	0	50	ADAA	
CC(C)Oc1cccnc1	59432173	HSAWPCNJLDNOEM-UHFFFAOYSA-N	137.182	1.869	0	50	ADAA	
CNC(=O)c1cccc(Cl)c1F	87908359	XPWCHFCRQGESMV-UHFFFAOYSA-N	187.601	1.839	0	50	ADAA	
Cc1c([N+](=O)[O-])ccc(F)c1C(=O)O	114060790	DEPIFWRMRCNBGQ-UHFFFAOYSA-N	199.137	1.741	0	50	ADAA	in-vitro
Clc1nccc2nsnc12	199723087	PRIYMCHKSMIMEZ-UHFFFAOYSA-N	171.612	1.740	0	50	ADAA	
C[C@@H]1C[C@@H](C(=O)O)[C@@H](C(F)(F)F)O1	225764276	SZLZLZIJPPASSM-WDCZJNDASA-N	198.140	1.427	0	50	ADAA	
CCOC(=O)[C@@H]1CC[C@H](C)N[C@@H]1C	238795987	BABYKDBDMCQTLY-DJLDLDEBSA-N	185.267	1.326	0	50	ADAA	
C[C@@H](O)C1CC(F)(F)C1	258522910	MOJVSYLIEDZMHB-SCSAIBSYSA-N	136.141	1.413	0	50	ADAA	in-vitro
CCCNC(=O)c1cc(O)cc(F)c1	261494189	RQLOHOALKAGFHD-UHFFFAOYSA-N	197.209	1.671	0	50	ADAA	
COc1cc(C)c(NC(N)=O)cc1F	335822865	WEQTVCFWFOXYEO-UHFFFAOYSA-N	198.197	1.633	0	50	ADAA	
C[S@](=N)(=O)C1CCCC1	536958688	SDVNYRDRAZCLCC-VIFPVBQESA-N	147.243	1.606	0	50	ADAA	
Clc1cn2ncnc2c(Cl)n1	575442237	OCSYMVSTAPNMIF-UHFFFAOYSA-N	189.005	1.431	0	50	ADAA	
CC(C)c1cc(-c2cnn(C)c2)n[nH]1	1775984985	ASUQYTOBMKZBEO-UHFFFAOYSA-N	190.250	1.934	0	50	ADAA	
Cn1cc(C(F)(F)F)cc1CO	2325901624	OJCPJWRFNCCHSW-UHFFFAOYSA-N	179.141	1.536	0	50	ADAA	
CC(=O)OCCc1scnc1C	120539	CRTCWNPLKVVXIX-UHFFFAOYSA-N	185.248	1.557	0	50	ADAA	endogenous,in-man
COC(=O)/C=C/c1ccc(O)cc1	153731	NITWSHWHQAQBAW-QPJJXVBHSA-N	178.187	1.578	0	50	ADAA	biogenic,in-vitro
CCOC(=O)[C@@H]1C[C@H]1C	164521	JWYSLVLBKXDZCW-PHDIDXHHSA-N	128.171	1.206	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H]1N	1602495	TYDMZADCGUWTCH-RITPCOANSA-N	99.177	1.134	0	50	ADAA	in-vitro
CC1(C)CCNCC1	1698151	IECMOFZIMWVOAS-UHFFFAOYSA-N	113.204	1.396	0	50	ADAA	in-vitro
CC(=O)Cc1ccccc1F	1840990	BANVZEUCJHUPOI-UHFFFAOYSA-N	152.168	1.957	0	50	ADAA	in-vitro
CCC(OC)OC	2037629	UIOXNNAWANDJCZ-UHFFFAOYSA-N	104.149	1.015	0	50	ADAA	
COC(=O)CCC[C@H](C)C(=O)OC	2165732	NWQGXNKQFIEUPY-ZETCQYMHSA-N	188.223	1.139	0	50	ADAA	
Cc1c(F)cccc1CO	2510746	GZMJGSWNFDZTNZ-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
CC(=O)c1ncc(C)nc1C	2516010	UCGOSAWBWFUKDT-UHFFFAOYSA-N	150.181	1.296	0	50	ADAA	endogenous,in-man
CCn1c(C2CC2)n[nH]c1=S	2795170	NVQGFMFSJHMAJB-UHFFFAOYSA-N	169.253	1.838	0	50	ADAA	in-vitro
Cc1cccc(-c2n[nH]c(N)n2)c1	3723211	DTWHVCOHVMHZSC-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	in-vitro
CCNCc1cccc(F)c1	4205826	QAPAPLIQQTVEJZ-UHFFFAOYSA-N	153.200	1.935	0	50	ADAA	in-vitro
CN1Cc2ccccc2NC1=O	4975882	GINUUQLRYXHAPB-UHFFFAOYSA-N	162.192	1.664	0	50	ADAA	in-vitro
Oc1ccc(O)cc1	5133378	QIGBRXMKCJKVMJ-UHFFFAOYSA-N	110.112	1.098	0	50	ADAA	endogenous,fda
C[C@H]1CN(C(=O)C2CCC2)C[C@@H](C)O1	12417475	HKODAXLTZSRZPW-DTORHVGOSA-N	197.278	1.422	0	50	ADAA	
OCc1noc2c1CCCC2	24772234	CYPCPJLLNKCLRH-UHFFFAOYSA-N	153.181	1.046	0	50	ADAA	in-vitro
CC1=NCCC1	25695470	CTSZPNIMMLSKDV-UHFFFAOYSA-N	83.134	1.241	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C(C)C)n(C)n1	30677835	TUCHFVMVZAUGST-UHFFFAOYSA-N	196.250	1.720	0	50	ADAA	in-vitro
Cc1cc(C)c(CNCCN)c(C)c1	32919768	VQIIZMDRJLGTLK-UHFFFAOYSA-N	192.306	1.660	0	50	ADAA	
O=C(O)Cc1cc(O)ccc1F	34369875	JYONQRRWNUZCKV-UHFFFAOYSA-N	170.139	1.158	0	50	ADAA	
NC(=O)Cc1c(F)cccc1Cl	37387429	JZQJBEZJSQZDNF-UHFFFAOYSA-N	187.601	1.507	0	50	ADAA	in-vitro
NCc1cc(Cl)ccn1	39051096	FZCYDUZIHRNWSQ-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
COc1ccn2ccnc2c1	39079870	JARHRSPZSZITEF-UHFFFAOYSA-N	148.165	1.343	0	50	ADAA	in-vitro
Cn1ccc([C@H]2CCCCN2)n1	49584860	IWNZDKGBBPAKHP-MRVPVSSYSA-N	165.240	1.235	0	50	ADAA	
CC(C)n1ccnc1[C@@H]1CCCNC1	75869776	HHBUCZLQBLZHJJ-SNVBAGLBSA-N	193.294	1.931	0	50	ADAA	
c1cc([C@@H]2CCCN2)on1	82707778	MLOADWBZVSUVBP-LURJTMIESA-N	138.170	1.099	0	50	ADAA	
C[C@H]1CCCN([C@H](C)C(=O)O)C1	100366474	OCZRLJCNPUUQIX-JGVFFNPUSA-N	171.240	1.191	0	50	ADAA	in-vitro
CC1=CCCC(=O)C1	100938762	MHBNXZDNKOXHCX-UHFFFAOYSA-N	110.156	1.686	0	50	ADAA	
CNC[C@H]1OCCc2sccc21	198466038	WOBIRCYOVUUDGG-MRVPVSSYSA-N	183.276	1.581	0	50	ADAA	
Clc1nc(Cl)c2nccn2n1	200519136	JJZFAZQVYQBMES-UHFFFAOYSA-N	189.005	1.431	0	50	ADAA	
COC(=O)c1ccc2c(C)c[nH]c2n1	206023910	HPUHPMBVQABHKY-UHFFFAOYSA-N	190.202	1.658	0	50	ADAA	
c1n[nH]cc1OC1CCC1	238006896	UTNFLLYIVGSPOM-UHFFFAOYSA-N	138.170	1.341	0	50	ADAA	
OCc1c(C(F)(F)F)ccnc1F	238709276	JWRHPZPJXUYLGM-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
OCc1ccc(C(F)(F)F)nc1O	238725483	GZFKPDIRXNPDIP-UHFFFAOYSA-N	193.124	1.298	0	50	ADAA	
Nc1cnoc1C1CCOCC1	258433799	DFIBEIATGFXXBH-UHFFFAOYSA-N	168.196	1.151	0	50	ADAA	
Fc1cnc(N2CCC[C@H](F)C2)nc1	334290491	LWYXGUIWESAQTM-ZETCQYMHSA-N	199.204	1.554	0	50	ADAA	
COC(=O)c1cc(F)ccc1N(C)C	669371096	HLQOCYMRJRHAOD-UHFFFAOYSA-N	197.209	1.678	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@H]1N(C)C	725358718	AXVPMSJWLMFBHU-VXNVDRBHSA-N	155.241	1.306	0	50	ADAA	
C=CC(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21	888102187	NEEVJQAHWRKXMF-CYZMBNFOSA-N	199.253	1.627	0	50	ADAA	
CC(=O)N(C)c1ccc(O)cc1	1680641	STOAGEBURGENGQ-UHFFFAOYSA-N	165.192	1.375	0	50	ADAA	in-vitro
O=C(O)CCC(=O)c1ccccc1F	2378734	DJQBIEXWDRJOTM-UHFFFAOYSA-N	196.177	1.873	0	50	ADAA	in-vitro
O=C(O)c1ccc(F)c(O)c1	2562255	QATKOZUHTGAWMG-UHFFFAOYSA-N	156.112	1.230	0	50	ADAA	in-vitro
CC(=O)c1cc2c(cc1N)OCCO2	3681422	IYNHYCZHYHZGMW-UHFFFAOYSA-N	193.202	1.243	0	50	ADAA	in-vitro
CCN(C(C)=O)c1nc(C=O)cs1	4219151	XAHVCILBDCZWKV-UHFFFAOYSA-N	198.247	1.328	0	50	ADAA	in-vitro
O=C1CCCS1	4501380	KMSNYNIWEORQDJ-UHFFFAOYSA-N	102.158	1.040	0	50	ADAA	endogenous,in-man
CC1(C)Oc2ccccc2OC1=O	4645114	ANJYTPRMGQGFPS-UHFFFAOYSA-N	178.187	1.763	0	50	ADAA	
CCCOc1ccc(O)c(C(=O)O)c1	5591295	VHCJSVNQEBEVMO-UHFFFAOYSA-N	196.202	1.879	0	50	ADAA	
NCCCOC1CCCCC1	6550125	ZRXXYJYSVHQULF-UHFFFAOYSA-N	157.257	1.685	0	50	ADAA	in-vitro
Cc1nc2ccccc2nc1C(=O)O	6678094	BJPNADFNSANIPF-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	in-vitro
C[C@@H](N)c1nnc2n1CCCCC2	9953657	WQCTXDFTGIHMRX-SSDOTTSWSA-N	180.255	1.024	0	50	ADAA	
CC(C)N1CCCC[C@@H]1CCN	12382564	XFKFFPYPUQJYSW-SNVBAGLBSA-N	170.300	1.598	0	50	ADAA	in-vitro
OCc1ccnc2[nH]ccc12	14986036	ZMFRPQLVYGJDTN-UHFFFAOYSA-N	148.165	1.055	0	50	ADAA	in-vitro
O=C(O)CCN1CCCCCCC1	19090734	ANCUAINHUHKZJJ-UHFFFAOYSA-N	185.267	1.727	0	50	ADAA	
CC[C@H](N)c1ncccc1C	19091983	KYBITTXNIHENDH-QMMMGPOBSA-N	150.225	1.800	0	50	ADAA	in-vitro
c1cncc([C@@H]2NCCn3cccc32)c1	23230343	KXMZMHQFHLBPGF-LBPRGKRZSA-N	199.257	1.576	0	50	ADAA	in-vitro
CNC(=O)[C@H](C)Oc1ccccc1C	33445209	OKDJTZNAMBAFIX-VIFPVBQESA-N	193.246	1.508	0	50	ADAA	
Cn1ncc2cc(O)ccc21	36533272	NNIUCKWMURTFEZ-UHFFFAOYSA-N	148.165	1.279	0	50	ADAA	
CNC(=O)c1ccc(S)cc1	38873491	KTZGYZKFDFVATO-UHFFFAOYSA-N	167.233	1.335	0	50	ADAA	
Nc1ccc(F)c2cnccc12	39088943	AVQZNGWUZSSPLK-UHFFFAOYSA-N	162.167	1.956	0	50	ADAA	in-vitro
Cc1cc([C@@H]2CCCCN2)no1	42384157	BYXVVIQOTFWZNV-QMMMGPOBSA-N	166.224	1.798	0	50	ADAA	in-vitro
O=C(O)c1ncnc2ccsc12	72193722	BJQGKUGRDUXGKB-UHFFFAOYSA-N	180.188	1.390	0	50	ADAA	in-vitro
CC[C@@H]1CCC(=O)[C@@H](C(=O)OC)C1	86657922	ALFBHYHEMIFTHR-SFYZADRCSA-N	184.235	1.555	0	50	ADAA	
CCN(C)Cc1ccc(C(=O)O)cn1	87223914	DPJVWDNZSQDOBF-UHFFFAOYSA-N	194.234	1.232	0	50	ADAA	
O=Cc1cccc2cncnc12	95930340	FXROZDCKLWDZRK-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	
O=c1o[nH]n(-c2ccccc2)c1=S	136988239	SMKNSCUUGWLZJX-UHFFFAOYSA-N	194.215	1.488	0	50	ADAA	
C[Si](C)(C)[C@@H]1C[C@H]1CO	169829408	FKCOVGABXBBJBY-NKWVEPMBSA-N	144.290	1.707	0	50	ADAA	
O=C(O)c1cncc2c(O)cccc12	498047544	ARTGPRAATYYLGK-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
CCC[C@](C)(CC(=O)O)NC(C)=O	686807252	RMQCNUFLRJTHKI-SECBINFHSA-N	187.239	1.156	0	50	ADAA	
Cc1ccc2nonc2c1	161256	RRZFDFYIDRCBCQ-UHFFFAOYSA-N	134.138	1.531	0	50	ADAA	in-vitro
Cc1cccc(N2CCNC[C@@H]2C)c1	266406	QDMCWIHRLTVLIY-NSHDSACASA-N	190.290	1.793	0	50	ADAA	in-vitro
O=C(O)C[C@H](O)c1ccccc1	395680	AYOLELPCNDVZKZ-QMMMGPOBSA-N	166.176	1.195	0	50	ADAA	biogenic,in-vitro
O=C1N[C@@H]2c3ccccc3C[C@@H]2O1	403134	XWZLNPUWNUTPAU-DTWKUNHWSA-N	175.187	1.392	0	50	ADAA	
CCCC1CCNCC1	1614479	RQGBFVLTFYRYKB-UHFFFAOYSA-N	127.231	1.786	0	50	ADAA	in-vitro
CCCCOC(=O)CCC(C)=O	1718840	ISBWNEKJSSLXOD-UHFFFAOYSA-N	172.224	1.699	0	50	ADAA	endogenous,in-man
CNC(C)(C)C	1757024	ZQGJEUVBUVKZKS-UHFFFAOYSA-N	87.166	1.004	0	50	ADAA	
Nc1ccc(C(F)(F)F)c(N)c1	2243181	ZCTYGKMXWWDBCB-UHFFFAOYSA-N	176.141	1.870	0	50	ADAA	
NCc1cnc2c(c1)CCC2	2480841	DYDVLUHYJPUDJX-UHFFFAOYSA-N	148.209	1.029	0	50	ADAA	in-vitro
NCc1cnccc1C(F)(F)F	2529126	BNOMILFMXFLECU-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
Cc1ccc(CNCCCO)cc1	2533903	HVQMLTSZXHJZRK-UHFFFAOYSA-N	179.263	1.467	0	50	ADAA	
CCOC(=O)C(C)(F)F	4290334	ISVLDAIKRGXNCZ-UHFFFAOYSA-N	138.113	1.205	0	50	ADAA	in-vitro
CCN(CC)CC[C@H](C)N	6662210	MYILNZVZVCMGRB-QMMMGPOBSA-N	144.262	1.066	0	50	ADAA	in-vitro
CCOC(=O)[C@@H](C)n1nc(C)cc1C	12350739	GRNPWSIXBWBIQF-SECBINFHSA-N	196.250	1.624	0	50	ADAA	
c1cc2c(s1)CNCC2	12404743	HXNOEHIMWZDRTK-UHFFFAOYSA-N	139.223	1.394	0	50	ADAA	in-vitro
Cc1ccc2[nH]ncc2n1	18561899	AHRWTDAXNXRLKR-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
N[C@H]1CC(=O)Nc2ccccc21	19089959	DLABPBKCFXRHPA-ZETCQYMHSA-N	162.192	1.029	0	50	ADAA	
Nc1cc(C(F)(F)F)no1	26512576	PAYOWUGPXPPRPB-UHFFFAOYSA-N	152.075	1.276	0	50	ADAA	in-vitro
CCOC(=O)c1csc(C(C)=O)n1	34061419	WBRRJINEWZWGLJ-UHFFFAOYSA-N	199.231	1.522	0	50	ADAA	
CCOC(=O)c1cc2cnccc2[nH]1	35269786	AMDUQHCPGUSRQS-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
OCc1ccc(C(F)(F)F)cc1O	44198965	SVZVTDLPRSNCPL-UHFFFAOYSA-N	192.136	1.903	0	50	ADAA	in-vitro
Cc1ccc(C(=O)[C@@H](C)N)cc1	58114625	OHULHWHSUJEYIT-MRVPVSSYSA-N	163.220	1.525	0	50	ADAA	in-vitro
CN[C@H](C)[C@@H](O)c1cccc(F)c1	77270735	DGHFNCMIOMIHDW-GMSGAONNSA-N	183.226	1.467	0	50	ADAA	in-vitro
C[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C	91301462	ABBMDHUKQONVIE-SSDOTTSWSA-N	199.250	1.585	0	50	ADAA	in-vitro
CCOC(=O)C=C1CSC1	96024087	YCIMIBQKAIDZFE-UHFFFAOYSA-N	158.222	1.223	0	50	ADAA	
Cc1ccc([C@@H]2OC(N)=N[C@@H]2C)cc1	197221768	NPILLHMQNMXXTL-PSASIEDQSA-N	190.246	1.770	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)c(O)c(C)n1	211524216	HMUZXOCYGAVFIY-UHFFFAOYSA-N	167.164	1.102	0	50	ADAA	
C[C@@H]1CC(=O)[C@H](F)[C@@H](C)C1	238436113	RKAWHMKGNSFUFH-VMHSAVOQSA-N	144.189	1.960	0	50	ADAA	
COc1cccc(CC(=O)O)c1	153280	LEGPZHPSIPPYIO-UHFFFAOYSA-N	166.176	1.322	0	50	ADAA	in-man
CP(C)(=O)c1ccccc1C(=O)O	277808	ZVUKMPRMHHHNQW-UHFFFAOYSA-N	198.158	1.633	0	50	ADAA	
c1ccc2nccnc2c1	331700	XSCHRSMBECNVNS-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
CCOC(=O)c1[nH]cc(C)c1C	402330	XUIPYRXOVPTMHC-UHFFFAOYSA-N	167.208	1.808	0	50	ADAA	in-vitro
C[C@@H]1CCN[C@H](C)C1	1648181	QOZOFODNIBQPGN-RNFRBKRXSA-N	113.204	1.394	0	50	ADAA	in-vitro
CC[C@H](C)[C@@H](C)CO	1680231	MIBBFRQOCRYDDB-BQBZGAKWSA-N	116.204	1.661	0	50	ADAA	in-vitro
C/C(=C/C(N)=O)C(C)(C)C	1689849	IVZXTSKOMNRMCD-WAYWQWQTSA-N	141.214	1.464	0	50	ADAA	in-vitro
O=C(O)c1cccc2c1CCC2=O	2524861	UEZFIXMZVFIHGO-UHFFFAOYSA-N	176.171	1.514	0	50	ADAA	in-vitro
NCc1ccccc1-n1ccnc1	3880895	JHDMBRSDCFLSTD-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
Nc1ncccc1Cl	19737460	RZJPBQGRCNJYBU-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
CCOc1ccccc1CNC(C)=O	22524034	BJMKLTNBGDDTLM-UHFFFAOYSA-N	193.246	1.721	0	50	ADAA	
N[C@H](Cc1ccccn1)C(F)(F)F	36890231	FSSOCHWJZUSKPR-SSDOTTSWSA-N	190.168	1.514	0	50	ADAA	in-vitro
O=C(Cc1cccc(O)c1)NC1CC1	42417917	KUVGXFXTKKFPAE-UHFFFAOYSA-N	191.230	1.213	0	50	ADAA	
O=Cc1csc(C(F)(F)F)n1	44672443	KOEUGSAJYCOTJL-UHFFFAOYSA-N	181.138	1.974	0	50	ADAA	
Nc1cc(F)c(Cl)cc1O	62152890	MYRPTNASDXYIQM-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	
CCC[C@@H](N)C(F)(F)F	67794476	YFKRQARROWXYNI-SCSAIBSYSA-N	141.136	1.676	0	50	ADAA	
Cc1c(N)cnn1C1CCOCC1	148616965	GMHNKGPHJQRSMQ-UHFFFAOYSA-N	181.239	1.125	0	50	ADAA	
O=c1c(Cl)nccn1C(F)F	165093986	XMRFDVAMBVVXGQ-UHFFFAOYSA-N	180.541	1.292	0	50	ADAA	in-vitro
COC(=O)c1cnc(C)c(Cl)n1	238329466	UANUPZSGECXSOI-UHFFFAOYSA-N	186.598	1.225	0	50	ADAA	
CCO[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	248382042	VTEAFGTZEXYUBS-BCNOEACBSA-N	162.232	1.533	0	50	ADAA	
CC[C@@H]1CC(=O)N2[C@@H]1COC2(C)C	575440908	WULZKGXMMIHGOX-HTQZYQBOSA-N	183.251	1.380	0	50	ADAA	in-vitro
Fc1nccc(CNC2CC2)c1F	675070453	ZCSBKGVIYYZAJL-UHFFFAOYSA-N	184.189	1.612	0	50	ADAA	
C[C@@H](O)c1cc(Cl)cnc1F	714026454	UDHZNQASFFDRGK-SCSAIBSYSA-N	175.590	1.927	0	50	ADAA	
CC(=O)[C@@H](C)CCC(=O)O	301188	IEHMHYAHHVRZIF-YFKPBYRVSA-N	144.170	1.076	0	50	ADAA	
O=c1[nH]c2ccccc2s1	395576	YEDUAINPPJYDJZ-UHFFFAOYSA-N	151.190	1.590	0	50	ADAA	in-vitro
O=C1c2ccccc2C(=O)N1Cl	403453	WDRFYIPWHMGQPN-UHFFFAOYSA-N	181.578	1.436	0	50	ADAA	in-vitro
CCN1CCCCC1	1577159	HTLZVHNRZJPSMI-UHFFFAOYSA-N	113.204	1.492	0	50	ADAA	in-vitro
CCn1cccc1C(C)=O	1850460	HQADRFRTIALOCB-UHFFFAOYSA-N	137.182	1.711	0	50	ADAA	endogenous,in-man
CCC[C@@H](O)C(C)C	2034384	RGRUUTLDBCWYBL-SSDOTTSWSA-N	116.204	1.803	0	50	ADAA	in-vitro
Fc1cccnc1Cl	2384113	SVAZIMBLBHOVIR-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
COc1ccnc2[nH]ccc12	8700358	DNIKOOPKCLWWPO-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
NCCc1cccc2[nH]ccc12	11919695	XBARKDQKGSJDLG-UHFFFAOYSA-N	160.220	1.669	0	50	ADAA	in-vitro
OCC1CCSCC1	12370682	LMVCLDAMMNHILO-UHFFFAOYSA-N	132.228	1.122	0	50	ADAA	in-vitro
Cc1ccc([C@@H](C)N)cn1	13378663	GLTIIUKSLNSXKM-SSDOTTSWSA-N	136.198	1.410	0	50	ADAA	in-vitro
CC(C)[C@H](N)c1ccccn1	19091471	DQKQDUXKROXADZ-VIFPVBQESA-N	150.225	1.737	0	50	ADAA	in-vitro
CCOC(=O)[C@H](N)c1ccccc1	19868853	VWKGPFHYXWGWEI-SECBINFHSA-N	179.219	1.250	0	50	ADAA	in-vitro
Cc1ccc(F)c2c1NC(=O)C2=O	22219695	GMOIUCVMHIKMDC-UHFFFAOYSA-N	179.150	1.269	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CCCN(CC)C1	34184529	OEYYMGKUKZHLBG-VIFPVBQESA-N	185.267	1.281	0	50	ADAA	
OCc1ncccc1Br	34206838	FTTLCYCJDYIEFO-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
CNC(=O)c1ccccc1NC	34567126	FAJJQQFBCYLHHT-UHFFFAOYSA-N	164.208	1.088	0	50	ADAA	
COC(=O)c1ccc2c(c1)CC[C@@H]2O	36448427	OYRBEGWNWCOVEX-JTQLQIEISA-N	192.214	1.453	0	50	ADAA	in-vitro
CC(=O)c1ccc2cn(C)nc2c1	36533325	DRSPJVFUAZEMSY-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
C[C@@H](N)c1ccccc1C(=O)O	38916115	KYZTUNCFUQURFU-ZCFIWIBFSA-N	165.192	1.405	0	50	ADAA	in-vitro
O=c1ccc(-c2ccc(O)cc2)c[nH]1	39627665	RMIMMZMFWOWQGJ-UHFFFAOYSA-N	187.198	1.748	0	50	ADAA	
O=C(O)C1(c2cccs2)CC1	52902387	JZGVANXRGMMXGJ-UHFFFAOYSA-N	168.217	1.864	0	50	ADAA	in-vitro
C[C@@H](N)C(=O)c1ccccc1	53165482	PUAQLLVFLMYYJJ-SSDOTTSWSA-N	149.193	1.217	0	50	ADAA	biogenic,in-vitro
Clc1ncnc2ccoc12	63772290	OVOINUKCVYVMEF-UHFFFAOYSA-N	154.556	1.876	0	50	ADAA	in-vitro
COc1cc(C(=O)O)cnc1Cl	66322831	WJPYILBWBQBKMD-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
CCN(C)c1cc(C(F)(F)F)n[nH]1	79387485	CZPMQYSTQXGIMY-UHFFFAOYSA-N	193.172	1.885	0	50	ADAA	
OCc1csc(Cl)c1	82046879	RJCDMSXITBOXRL-UHFFFAOYSA-N	148.614	1.894	0	50	ADAA	in-vitro
Cc1ncccc1CCC(=O)O	82480628	KDBNITMMYDMHGT-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
Brc1c[nH]c2cncnc12	84238754	SKWPOBAVJBHMMY-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	
COc1cc(N)c(C(=O)O)cc1F	95743036	NKAKHMMHWPAUDK-UHFFFAOYSA-N	185.154	1.115	0	50	ADAA	
CCOC(=O)N1C[C@H]2C=C[C@H]1CC2	111340458	LZSYMBPNSZCLIC-IUCAKERBSA-N	181.235	1.793	0	50	ADAA	
N[C@@H]1C[C@H]2CCC[C@@](O)(C1)C2	217619383	XLDHKXYUHLQDDJ-HLTSFMKQSA-N	155.241	1.029	0	50	ADAA	
CO[C@@](C)(CN)CC1CCC1	219241915	YPAGWUJATQVYAX-SECBINFHSA-N	157.257	1.540	0	50	ADAA	
CSCc1cn(C)nc1C	336253735	DIACFJSIHJMVGY-UHFFFAOYSA-N	156.254	1.592	0	50	ADAA	
O=Cc1ccc2nsnc2c1	158661	GEFIFDVQYCPLHC-UHFFFAOYSA-N	164.189	1.504	0	50	ADAA	in-vitro
CC1(C)CC(=O)[C@H]2O[C@@]2(C)C1	159804	ROTNQFPVXVZSRL-APPZFPTMSA-N	154.209	1.533	0	50	ADAA	in-vitro
NCCc1cccc(Cl)c1	389622	NRHVNPYOTNGECT-UHFFFAOYSA-N	155.628	1.841	0	50	ADAA	in-vitro
CN1CCCC[C@H]1c1cccnc1N	517178	LQJOLYZSAPOTEH-JTQLQIEISA-N	191.278	1.821	0	50	ADAA	biogenic
CCC(=O)NC1CCCCC1	586785	OSLMDZTZEPAYCP-UHFFFAOYSA-N	155.241	1.845	0	50	ADAA	
COC(=O)c1nc2ccccc2n1C	1042136	YLGMNPUAHUGTKY-UHFFFAOYSA-N	190.202	1.360	0	50	ADAA	
C1CCN(CCC2CCNCC2)CC1	1655609	FKYVHDSPGMMDFF-UHFFFAOYSA-N	196.338	1.862	0	50	ADAA	in-vitro
OC[C@H]1C[C@@H]1c1ccccc1	1767924	CEZOORGGKZLLAO-NXEZZACHSA-N	148.205	1.782	0	50	ADAA	
Cc1ccc(CN)c(C)c1	1848473	GBSUVYGVEQDZPG-UHFFFAOYSA-N	135.210	1.762	0	50	ADAA	in-vitro
CC(C)[C@H](F)C(=O)O	2039424	DPPSUGSPUHMWEH-BYPYZUCNSA-N	120.123	1.065	0	50	ADAA	in-vitro
Nc1cnn(Cc2ccccc2)c1	2383123	HKIIDGKOOZXNQC-UHFFFAOYSA-N	173.219	1.514	0	50	ADAA	in-vitro
CCOC(=O)Cn1nc(C)cc1C	2565203	AVJPOBCTDBPIGK-UHFFFAOYSA-N	182.223	1.063	0	50	ADAA	
Nc1ccc(O)c(F)c1	2567358	MXJQJURZHQZLNN-UHFFFAOYSA-N	127.118	1.114	0	50	ADAA	in-vitro
O=C1CCCC[C@H]1CN1CCCC1	3593582	PXMBMJRXFBLNMO-JTQLQIEISA-N	181.279	1.842	0	50	ADAA	
CC[C@H]1NCCn2c(C)ccc21	4384245	NMOHTTFSJULSAU-SECBINFHSA-N	164.252	1.851	0	50	ADAA	
CCOC(=O)Cc1cscn1	8227930	UMCBKPOYFXBWBZ-UHFFFAOYSA-N	171.221	1.249	0	50	ADAA	in-vitro
COCCCOc1ccc(C=O)cc1	8731417	UAAGRUIKVGFWOZ-UHFFFAOYSA-N	194.230	1.914	0	50	ADAA	in-vitro
Fc1ccccc1OC1CCNCC1	12137808	MGLFLCJKTMPKSG-UHFFFAOYSA-N	195.237	1.957	0	50	ADAA	
OCc1cnccc1Br	13213192	DDZMBVCLSZAYOT-UHFFFAOYSA-N	188.024	1.336	0	50	ADAA	in-vitro
CN(CCCCO)c1ccccc1	19091354	KSIAUYAABCITOE-UHFFFAOYSA-N	179.263	1.895	0	50	ADAA	in-vitro
CC[C@@H](N)c1ncccc1C	19091979	KYBITTXNIHENDH-MRVPVSSYSA-N	150.225	1.800	0	50	ADAA	in-vitro
COc1cc(NC(N)=O)cc(OC)c1	19393907	OFORBVAXPXPQPI-UHFFFAOYSA-N	196.206	1.194	0	50	ADAA	
Cc1cccc(/C=C\C(=O)O)n1	30834251	LCDFMVILQPHNQE-WAYWQWQTSA-N	163.176	1.488	0	50	ADAA	
CCOC(=O)c1ccc(CN(C)C)o1	34116099	AHGBNXOMXWDBAD-UHFFFAOYSA-N	197.234	1.518	0	50	ADAA	
COC(=O)c1cc(C)c(C)o1	37625101	WJWPDGWSQADZFK-UHFFFAOYSA-N	154.165	1.683	0	50	ADAA	
Cc1ccc2ncc(C=O)n2c1	38537060	DFECGQLPNSSUAQ-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	
Nc1ccc(-c2ccccn2)cn1	44121120	ALOXOGJUTFNBTA-UHFFFAOYSA-N	171.203	1.726	0	50	ADAA	in-vitro
O=c1[nH]c2[nH]ccc2cc1Cl	44712686	IPOFWBHQWOFZAH-UHFFFAOYSA-N	168.583	1.510	0	50	ADAA	in-vitro
NC1(c2ccncc2)CC1	54404923	GOMKSDWWSUWVOG-UHFFFAOYSA-N	134.182	1.029	0	50	ADAA	in-vitro
O=C1CCCC(=O)c2ncccc21	71260693	INMIEUQKQXVBKR-UHFFFAOYSA-N	175.187	1.631	0	50	ADAA	in-vitro
CCOC(CCN(C)C)OCC	72266344	YNVCGLCZEGMEOS-UHFFFAOYSA-N	175.272	1.337	0	50	ADAA	in-vitro
Fc1ccccc1-c1nc[nH]n1	79792881	KHBZSRUEXQMPOS-UHFFFAOYSA-N	163.155	1.611	0	50	ADAA	
O=C(O)C1(C(F)(F)F)CCNCC1	82909800	ZWNUDRHRKAZUCQ-UHFFFAOYSA-N	197.156	1.003	0	50	ADAA	
FC1(F)CNCCC12CC2	91690880	DANMIDBYWVUUPC-UHFFFAOYSA-N	147.168	1.395	0	50	ADAA	in-vitro
O[C@@H]1[C@H]2CC[C@H]1[C@H](N1CCCC1)CC2	100749193	LKOQOTHHSPGEKE-NNYUYHANSA-N	195.306	1.632	0	50	ADAA	biogenic
CCN[C@@H]1COCc2ccccc21	225973549	MQHVAFROPKOTHM-LLVKDONJSA-N	177.247	1.867	0	50	ADAA	
O=Cc1ccc(OC(F)F)nc1F	263624341	PLUUEUYQODBBBX-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
Nc1ncc(C[C@@H]2CCOC2)s1	307148579	PTVROKUTZJDCNF-LURJTMIESA-N	184.264	1.304	0	50	ADAA	
CCC[C@]1(C)O[C@@]1(CC)C(=O)OC	669383499	IAQDQYJANMDPOF-UWVGGRQHSA-N	186.251	1.897	0	50	ADAA	
CCC[C@@H](N)C1(O)CC(C)(C)C1	958528208	OFBNBQXMDNFILA-MRVPVSSYSA-N	171.284	1.665	0	50	ADAA	
COC(=O)Nc1nccs1	53897	NAFBIYLNNXZOFN-UHFFFAOYSA-N	158.182	1.321	0	50	ADAA	
O=Cc1ccsc1C=O	160395	WSEJZRIZDQWMKQ-UHFFFAOYSA-N	140.163	1.373	0	50	ADAA	in-vitro
O=C(O)Cc1noc2ccccc12	161692	BVSIAYQIMUUCRW-UHFFFAOYSA-N	177.159	1.455	0	50	ADAA	in-vitro
Nc1ccc2sc(N)nc2c1	247958	HGSZQBRMZNHXJZ-UHFFFAOYSA-N	165.221	1.461	0	50	ADAA	in-vitro
O=Cc1cnc(-c2ccccc2)nc1	336347	AUTGLFSBJLERMV-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
CO[C@H](CO)c1ccccc1	389581	JDTUPLBMGDDPJS-SECBINFHSA-N	152.193	1.366	0	50	ADAA	
O=c1ccn(C2CCCCC2)c(=O)[nH]1	402829	SYRKUUKGYSRJPB-UHFFFAOYSA-N	194.234	1.042	0	50	ADAA	
c1ccc(-c2cn[nH]c2)nc1	1502377	ZXOXPYYAVFDCDK-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
CC(=O)c1ccc(NC=O)cc1	3080942	GFPJVIAZPWVQRL-UHFFFAOYSA-N	163.176	1.458	0	50	ADAA	
CCOc1ccc(C(N)=S)cc1	3327446	AREJPGXIKMXBIQ-UHFFFAOYSA-N	181.260	1.720	0	50	ADAA	in-vitro
NOCc1cccc(Cl)c1	3883124	NMYFFUUIFUDPRN-UHFFFAOYSA-N	157.600	1.730	0	50	ADAA	in-vitro
COc1cccc(OC)c1C[C@@H](C)N	6036785	OHGNLLDQBKOWJW-MRVPVSSYSA-N	195.262	1.594	0	50	ADAA	in-vitro
C[C@@H](N)Cc1ccccc1	6036847	KWTSXDURSIMDCE-MRVPVSSYSA-N	135.210	1.576	0	50	ADAA	fda
CN(C)CCOc1ccccc1C=O	6681927	TWMYSXRSVLFCGX-UHFFFAOYSA-N	193.246	1.440	0	50	ADAA	
O=c1[nH]cnc2cc(Cl)ccc12	8578823	PMLONMIODRHERC-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CC[C@H](C)[C@H](N)C(=O)NC1CCCC1	11959231	OOWLARASGPSZPE-WPRPVWTQSA-N	198.310	1.419	0	50	ADAA	
O=C(O)c1nc2cc(Cl)ccc2[nH]1	13821233	NZIHMSYSZRFUQJ-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
CCN(CC)c1cncc(Cl)n1	15021387	RCKIIPAATCGXKE-UHFFFAOYSA-N	185.658	1.976	0	50	ADAA	in-vitro
Nc1cccc2cnncc12	16677889	IXASUUHIFCTEJK-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
COC(=O)c1ccc([C@H](C)N)cc1	19722314	XSYGLHLLQZGWPT-ZETCQYMHSA-N	179.219	1.493	0	50	ADAA	in-vitro
Cc1ccc(F)c(NC(N)=S)c1	20586259	RRGPZBVVSCBSCQ-UHFFFAOYSA-N	184.239	1.790	0	50	ADAA	in-vitro
Cc1cnc(F)c(C)c1	34143955	CUDJWROWEHMDIY-UHFFFAOYSA-N	125.146	1.838	0	50	ADAA	in-vitro
CCC(CC)N[C@H]1CC(=O)N(CC)C1	65406839	OBHQMRRJGCAHNQ-JTQLQIEISA-N	198.310	1.385	0	50	ADAA	
ONc1nc(Cl)ncc1F	114329677	WXYVZFAXXJGBFH-UHFFFAOYSA-N	163.539	1.070	0	50	ADAA	
COC(OC)c1ccc(CN)cc1	168450103	RSPXZDQFZRULSP-UHFFFAOYSA-N	181.235	1.437	0	50	ADAA	in-vitro
NC1CC(C2CCC2)C1	215791052	IGBALERFQLXWIJ-UHFFFAOYSA-N	125.215	1.524	0	50	ADAA	
O=C(O)c1ccc(Cl)nc1	164579	UAWMVMPAYRWUFX-UHFFFAOYSA-N	157.556	1.433	0	50	ADAA	
CC(=O)Nc1ccc(C)cn1	334302	ARHIRVVLQAQUCO-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	
CC(C)(C)[C@@H]1COC(=O)N1	396115	WKUHGFGTMLOSKM-YFKPBYRVSA-N	143.186	1.141	0	50	ADAA	in-vitro
CN(C)CC[C@@H](O)c1ccccc1	399624	VELGOYBSKBKQFF-LLVKDONJSA-N	179.263	1.672	0	50	ADAA	in-vitro
O=C(O)[C@H](O)c1c(F)cccc1F	405103	BMZWDQNFSCPFCG-SSDOTTSWSA-N	188.129	1.083	0	50	ADAA	in-vitro
CN(C)c1ccc(C(=N)N)cc1	1437470	XHJCKJBROOJCHK-UHFFFAOYSA-N	163.224	1.037	0	50	ADAA	in-vitro
O=C(O)c1c[nH]cc1-c1cccnc1	1442820	MAGYOMUEXSZVNW-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	
CCOP(=O)(O)OCC	1530488	UCQFCFPECQILOL-UHFFFAOYSA-N	154.102	1.160	0	50	ADAA	endogenous,in-man
CC(=O)C1CCC1	2384765	JPJOOTWNILDNAW-UHFFFAOYSA-N	98.145	1.376	0	50	ADAA	in-vitro
C1CCC([C@@H]2CCCN2)C1	2582592	WXQFEZGWHIDPIP-VIFPVBQESA-N	139.242	1.929	0	50	ADAA	in-vitro
O=Cc1ccnc2[nH]ccc12	14984915	IEPOMBHPYZJZNR-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
NCc1cc(Cl)c2c(c1)OCCO2	20285294	CCLGSDIFLDENKE-UHFFFAOYSA-N	199.637	1.570	0	50	ADAA	in-vitro
O=C1CCc2ccc(C(=O)O)cc2N1	22224002	VMHBVINKMWNOED-UHFFFAOYSA-N	191.186	1.270	0	50	ADAA	in-vitro
NCc1csc(Br)c1	32627505	UFUFMUBLBXBJGC-UHFFFAOYSA-N	192.081	1.969	0	50	ADAA	in-vitro
O=C(O)c1cc2scnc2[nH]1	40973756	LUMJVOCXIGRWEH-UHFFFAOYSA-N	168.177	1.323	0	50	ADAA	in-vitro
O=C(O)CC[C@]1(CCO)CC=CCC1	43198710	YPTQDWIMSYRDLP-NSHDSACASA-N	198.262	1.960	0	50	ADAA	
C[C@@]1(O)C2C3CC=CCC2C3[C@@]1(C)O	44143734	VFOZYNUSFSSHGG-SKHQMIITSA-N	194.274	1.330	0	50	ADAA	
O=Cc1cc(F)cc(C(=O)O)c1	75844171	OZEBHMHUZNPCME-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	in-vitro
COC(=O)c1csc(N)c1C	86815135	CQZPEBDZIWYWEL-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	
O=C(O)[C@@H]1Cc2cccc(Cl)c2O1	95093096	KSSRTMJGUNWSTN-ZETCQYMHSA-N	198.605	1.728	0	50	ADAA	in-vitro
O=C1CC(=O)CC(c2ccco2)C1	100014404	FYLTVHCMIYGVPZ-UHFFFAOYSA-N	178.187	1.685	0	50	ADAA	biogenic,in-vitro
COCc1cnc(Cl)nc1	144771253	UNTRGRONESWNJV-UHFFFAOYSA-N	158.588	1.276	0	50	ADAA	in-vitro
CC(C)(C)N1C(=O)Cc2cccnc21	147751924	YCMRNCFOTBJUGG-UHFFFAOYSA-N	190.246	1.769	0	50	ADAA	
N[C@@H]1CC[C@H]1C1CCC1	161660832	FCDCYVAHYWSBAR-JGVFFNPUSA-N	125.215	1.524	0	50	ADAA	in-vitro
Fc1cncc(N2CCSC2)c1	169725439	MTNRYNUEHIMSTJ-UHFFFAOYSA-N	184.239	1.731	0	50	ADAA	
C[Si](C)(C)CCCS(=O)(=O)O	169748302	TVZRAEYQIKYCPH-UHFFFAOYSA-N	196.344	1.603	0	50	ADAA	in-vitro
NC[C@@H]1CCC2(CCC2)O1	306485208	UEXFOKAUQHQTAU-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
C=CC(=O)N[C@H](C)c1nnc(C)s1	307593955	JQRPFOQCGQAXJV-RXMQYKEDSA-N	197.263	1.210	0	50	ADAA	
O=C1N[C@@]2(CO1)CC1CCC2CC1	307727619	FGVSGWKLMBSYMR-SFVIPPHHSA-N	181.235	1.675	0	50	ADAA	
CCC[C@H](N)[C@@]1(O)CCCOCC1	958527660	DFWJTMJBANGAHD-VHSXEESVSA-N	187.283	1.045	0	50	ADAA	
CC=CC(OCC)OCC	1857790617	ZUMISMXLQDKQDS-UHFFFAOYSA-N	144.214	1.962	0	50	ADAA	
CP(C)(=O)c1ccc(C=O)cn1	1875390110	ZFPFEWMWVFELDQ-UHFFFAOYSA-N	183.147	1.142	0	50	ADAA	
Cc1noc(C)c1SCCN	1875391519	OQWMNOFCTUPONR-UHFFFAOYSA-N	172.253	1.342	0	50	ADAA	
COc1cc(OC)c(C=O)c(OC)c1	32312	CRBZVDLXAIFERF-UHFFFAOYSA-N	196.202	1.525	0	50	ADAA	biogenic,in-vitro
CC(=O)OC(C)(C)C	388665	WMOVHXAZOJBABW-UHFFFAOYSA-N	116.160	1.348	0	50	ADAA	in-vitro
CCOc1ccc(NC=O)cc1	409963	LONYQENADVMQEP-UHFFFAOYSA-N	165.192	1.654	0	50	ADAA	
O=C(O)CC(=O)c1ccccc1	896629	HXUIDZOMTRMIOE-UHFFFAOYSA-N	164.160	1.344	0	50	ADAA	in-vitro
Cc1ccc(CCN)cc1C	1628280	IQXUVSNUSQIQCJ-UHFFFAOYSA-N	149.237	1.805	0	50	ADAA	in-vitro
CCOC(=O)c1cnn(C)c1Cl	2507148	UOKDEVVNDSYMRY-UHFFFAOYSA-N	188.614	1.250	0	50	ADAA	in-vitro
COc1ccccc1-c1nnc(N)o1	3638528	HTILGWBWTPTFES-UHFFFAOYSA-N	191.190	1.327	0	50	ADAA	in-vitro
NCc1cnn(-c2ccccc2)c1	4087883	GSCUJPMBXNFQAF-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
Cc1cc(Cl)cc(C(=O)O)c1N	5697763	KOPXCQUAFDWYOE-UHFFFAOYSA-N	185.610	1.929	0	50	ADAA	in-vitro
Clc1cc(NC2CC2)ncn1	15021174	ZFIQMVQXKPRCGZ-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	in-vitro
CCNC(=O)c1c(CC)noc1C	16604193	RJPNQXWGZDYHLS-UHFFFAOYSA-N	182.223	1.295	0	50	ADAA	
CCn1ccnc1Cl	30677689	RLXIEZPBTPFWKL-UHFFFAOYSA-N	130.578	1.556	0	50	ADAA	in-vitro
COc1cc(Cl)nc(SC)n1	33978588	FNYLFWGITLMOHA-UHFFFAOYSA-N	190.655	1.861	0	50	ADAA	
CC(=O)c1cccc2[nH]ncc12	36533310	KNEPJECVXQDROO-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CCNC2=O	42689727	UYZJTSNVWCNCIR-UHFFFAOYSA-N	161.204	1.281	0	50	ADAA	in-vitro
O=C(O)C[C@H]1OCCc2ccsc21	57218645	HUPCAJKSCWGASO-SSDOTTSWSA-N	198.243	1.837	0	50	ADAA	in-vitro
NCc1ccc2cccnc2c1	66322808	URZJLQQKSKBTAG-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
FC(F)C1CCNCC1	71257511	DOZRCMTUKBBOSG-UHFFFAOYSA-N	135.157	1.251	0	50	ADAA	in-vitro
C[C@H]1CN(C)C(=O)N1c1ccccc1	71773795	PRERLLOWUCEYMJ-VIFPVBQESA-N	190.246	1.947	0	50	ADAA	
COC(=O)c1c[nH]nc1C(C)C	114452476	HTIYNGXAPNVMQM-UHFFFAOYSA-N	168.196	1.320	0	50	ADAA	
CCCCOC(=O)[C@H]1C[C@H]1C(=O)O	150226178	DJSPVAXZXBCUSV-RQJHMYQMSA-N	186.207	1.050	0	50	ADAA	
Cc1cc([S@@](=O)O)c(C)s1	204284870	KSANVRPBKSWVOB-UHFFFAOYSA-N	176.262	1.946	0	50	ADAA	
N[C@H]1CCNC[C@H]1C1CCCCC1	211440495	IVLCCERKOYOTDR-QWRGUYRKSA-N	182.311	1.504	0	50	ADAA	
C1CCN([C@H]2CNCC23CC3)CC1	230821764	SNINMYKEOZEFFH-JTQLQIEISA-N	180.295	1.224	0	50	ADAA	
Nc1cnnc(C(F)(F)F)c1	257878937	FDJKHWNCXLUKTP-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	
C[C@H](O)C(=O)OCc1ccccc1	392619	ZYTLPUIDJRKAAM-QMMMGPOBSA-N	180.203	1.111	0	50	ADAA	in-vitro
O=C1NCCSc2ccccc21	397631	FSBGEQZKWJSKIW-UHFFFAOYSA-N	179.244	1.522	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CCC2	1420804	YNGGRNROMJXLCP-UHFFFAOYSA-N	146.189	1.988	0	50	ADAA	in-vitro
CCN1CCN(c2ccccc2)CC1	1556646	QUFYPJILXRCKSB-UHFFFAOYSA-N	190.290	1.829	0	50	ADAA	in-vitro
O=c1[nH]ccn1-c1ccccc1	1609381	ZZNMRBGELWVJND-UHFFFAOYSA-N	160.176	1.166	0	50	ADAA	
CCOc1c(C=O)cccc1OC	1698495	DMPUNCUVRGJYGL-UHFFFAOYSA-N	180.203	1.906	0	50	ADAA	biogenic,in-vitro
O=C1CC[C@H](c2cccnc2)N1	2379161	FXFANIORDKRCCA-MRVPVSSYSA-N	162.192	1.033	0	50	ADAA	endogenous,world
C[C@@H]1C=CCC[C@H]1C(=O)O	3641952	YEOSVLLFIBOGLI-RNFRBKRXSA-N	140.182	1.673	0	50	ADAA	
O=Cc1c(F)cc(F)cc1F	4290144	KPJIEPBITZLHPQ-UHFFFAOYSA-N	160.094	1.916	0	50	ADAA	in-vitro
Cc1ccccc1CNS(C)(=O)=O	5549116	RASWFUWSHFRUSX-UHFFFAOYSA-N	199.275	1.044	0	50	ADAA	
COCC[C@@H]1CCCNC1	14632351	QCNAVBVNYPZZAN-QMMMGPOBSA-N	143.230	1.023	0	50	ADAA	
COC(=O)[C@]12CC[C@H](C[C@@H]1O)C2(C)C	26441526	AGBWGRASZBDMOZ-FYBVGQRMSA-N	198.262	1.347	0	50	ADAA	
COc1ccc2c(=O)[nH]ccc2c1	33358960	DDLJWWYULDUBGA-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	in-vitro
N[C@@H]1CCN(c2ccccc2)C1	33426865	SFMJIPNTKASYFH-SECBINFHSA-N	162.236	1.224	0	50	ADAA	in-vitro
O=C1CC(OCc2ccccc2)C1	34410842	GPPSQLLIFNWNSB-UHFFFAOYSA-N	176.215	1.935	0	50	ADAA	
COCn1cccc1	39256839	RVJUXEZIBUCRHP-UHFFFAOYSA-N	111.144	1.092	0	50	ADAA	
CN[C@@H](C)[C@H](O)c1ccc(F)cc1	71499326	SPEQHEOLWDGWML-XVKPBYJWSA-N	183.226	1.467	0	50	ADAA	in-vitro
CC1(C)CCCCC(=O)N1	140242490	YKCXFNSULUOZCS-UHFFFAOYSA-N	141.214	1.455	0	50	ADAA	
O=[S@@](O)Cc1ccc(F)cc1F	164653586	OCPHKMKXOJQTHP-UHFFFAOYSA-N	192.186	1.687	0	50	ADAA	
COc1cc(C)nc(C)c1N	214949125	UOZFVDPADPPSNP-UHFFFAOYSA-N	152.197	1.289	0	50	ADAA	
C[C@@H]1[C@@H](NC(N)=O)CCC[C@H]1C	238856687	WVDAOVXMPOTUJD-CSMHCCOUSA-N	170.256	1.479	0	50	ADAA	
N[C@@H]1C[C@H]1c1ccnn1-c1ccccc1	263619746	ULUNAKUGKIQXAL-GHMZBOCLSA-N	199.257	1.687	0	50	ADAA	
COC(=O)[C@@]1(CN)C[C@@H]1C(C)(C)C	601014809	QNWNDJOXPMDCNK-GMSGAONNSA-N	185.267	1.171	0	50	ADAA	
CC(=O)N(C)c1ccccc1	126247	LMTGCJANOQOGPI-UHFFFAOYSA-N	149.193	1.669	0	50	ADAA	
O=C(O)c1cn2cc(Cl)ccc2n1	169234	YZBKAIKDSQEETA-UHFFFAOYSA-N	196.593	1.686	0	50	ADAA	in-vitro
COC(=O)c1cn(C)c2ccccc12	372328	RAIZQIUZLCMHAK-UHFFFAOYSA-N	189.214	1.965	0	50	ADAA	
COC(=O)c1ccc(O)c(OC)c1	388238	BVWTXUYLKBHMOX-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	endogenous,in-vivo
COc1c(Cl)cccc1NC=O	396340	IQUGOIZAAQVVPG-UHFFFAOYSA-N	185.610	1.917	0	50	ADAA	
N[C@H](Cc1ccccc1Cl)C(=O)O	402837	CVZZNRXMDCOHBG-MRVPVSSYSA-N	199.637	1.294	0	50	ADAA	in-vitro
CCCCOC(=O)[C@@H]1CCCC1=O	1690083	QYSLBQOEWQZYPF-MRVPVSSYSA-N	184.235	1.699	0	50	ADAA	in-vitro
COc1ccc(CSCCN)cc1	2519011	JDPIICVTDYJKJG-UHFFFAOYSA-N	197.303	1.887	0	50	ADAA	
Fc1cccnc1F	2598987	OGVLEPMNNPZAPS-UHFFFAOYSA-N	115.082	1.360	0	50	ADAA	
CCOC(=O)CC(=O)c1nccs1	2599174	IYGKPDXKHOZVBQ-UHFFFAOYSA-N	199.231	1.279	0	50	ADAA	in-vitro
O=C(O)[C@@H]1CCN1C1CCCC1	3880877	FUCQOVYPBMMTMO-QMMMGPOBSA-N	169.224	1.088	0	50	ADAA	in-vitro
NC[C@H]1CCN(Cc2ccccc2)C1	4203927	SUAKIVNGQVUKJA-GFCCVEGCSA-N	190.290	1.467	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2cc(Cl)ccc2O1	4218272	DVOUUBIBLOOFKC-QMMMGPOBSA-N	198.605	1.728	0	50	ADAA	in-vitro
CCOc1c(CNC)cccc1OC	8253451	SXIYABYASXZLFY-UHFFFAOYSA-N	195.262	1.813	0	50	ADAA	in-vitro
N[C@H]1CCc2c(F)cccc21	8699611	SIIMRBDZNUKOAC-VIFPVBQESA-N	151.184	1.772	0	50	ADAA	in-vitro
CCc1ccccc1NC(=O)CCN	8732995	JCUQXKLDMLYFAS-UHFFFAOYSA-N	192.262	1.536	0	50	ADAA	in-vitro
O=C(O)c1ccnn1C1CCCC1	12357789	RCESRIZDABALBM-UHFFFAOYSA-N	180.207	1.696	0	50	ADAA	in-vitro
COC(=O)c1cc2ncccc2[nH]1	15446286	BXBHZLHTTHMUTG-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	
COC(=O)C1CCC(F)(F)CC1	19615901	XHYGYNWRARNCHL-UHFFFAOYSA-N	178.178	1.985	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1CNCC2	35571274	SPBFKXXXLXRQOM-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	in-vitro
COC(=O)c1c(F)cc(F)cc1F	36533218	RDAIRQLEVUNMTA-UHFFFAOYSA-N	190.120	1.891	0	50	ADAA	
N[C@@H]1CCC[C@@](O)(C(F)(F)F)C1	57218923	IJUVZQHBPFIBHU-RITPCOANSA-N	183.173	1.181	0	50	ADAA	
Nc1ccn(CCC(F)(F)F)n1	70913359	ZKJJVMJNPSUARF-UHFFFAOYSA-N	179.145	1.418	0	50	ADAA	in-vitro
O=C(O)C1[C@@H]2CC(F)(F)C[C@@H]12	100674914	UHCURIODBIIVRJ-QWWZWVQMSA-N	162.135	1.362	0	50	ADAA	in-vitro
O=C1N[C@H]2[C@H]3C[C@@H]3CCC=C[C@@H]12	101137920	PGULKXCUSMIPFI-UYXSQOIJSA-N	163.220	1.087	0	50	ADAA	
Fc1cnc2cn[nH]c2c1	145979157	QFYCGESRMOOOPP-UHFFFAOYSA-N	137.117	1.097	0	50	ADAA	
CC1(C)CNC(=O)CC(C)(C)C1	149577159	KXBTYHZXWFDVKV-UHFFFAOYSA-N	169.268	1.949	0	50	ADAA	
NC[C@H]1CC[C@H](C2CCCCC2)NC1	212756232	YBWVNNXRLYRNLV-ZYHUDNBSSA-N	196.338	1.894	0	50	ADAA	
COC(=O)[C@H]1[C@H]2C=CC[C@H]1C=C2	216333299	PMOJQECMFQVIAV-CIUDSAMLSA-N	164.204	1.538	0	50	ADAA	
O[C@]12CCC[C@@H]3C[C@@H](C[C@H]31)C2	247712017	KHIWYQURHGIVJT-JLIMGVALSA-N	152.237	1.948	0	50	ADAA	
C[C@H](O)C1=C[C@@H]2C=C[C@@H]3C=C[C@H]1[C@H]32	248376632	DCTAOWVAPKXFEG-KUNJHIDRSA-N	174.243	1.912	0	50	ADAA	
CC(C)S(=N)(=O)C(C)C	536958238	MVVBLMGVDCAKHH-UHFFFAOYSA-N	149.259	1.850	0	50	ADAA	
CC[C@@H]1CC2(CCC2)CN1	958720360	YFFCRLWHIJXNNR-MRVPVSSYSA-N	139.242	1.929	0	50	ADAA	
O=C(O)[C@H]1C[C@H](C(F)(F)F)CO1	1857781355	MHWJYCMUQLBOMJ-IUYQGCFVSA-N	184.113	1.038	0	50	ADAA	
C[C@H](Cc1ccccc1)C(N)=O	55129	NEDLYQXZCPTKOD-MRVPVSSYSA-N	163.220	1.351	0	50	ADAA	
COC(=O)c1ccc(OC)c(N)c1	156257	QVDWKLDUBSJEOG-UHFFFAOYSA-N	181.191	1.064	0	50	ADAA	in-vitro
Sc1ccccc1C1=NCCCN1	168927	DUHDUYRXLGSMLQ-UHFFFAOYSA-N	192.287	1.715	0	50	ADAA	
CC(=O)OCC(C)C	388187	GJRQTCIYDGXPES-UHFFFAOYSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
Cc1ccc(O)cc1	897142	IWDCLRJOBJJRNH-UHFFFAOYSA-N	108.140	1.701	0	50	ADAA	endogenous,in-man
CN(C)CCc1ccncc1	1717670	YVXKZGLIZHUYBK-UHFFFAOYSA-N	150.225	1.186	0	50	ADAA	
CCOCc1ccc(C(=O)O)cc1	1745801	XSNKLGMYKSJLHQ-UHFFFAOYSA-N	180.203	1.921	0	50	ADAA	in-vitro
CC(=O)c1cccc(C=O)c1	2563910	QVNFUJVNBRCKNJ-UHFFFAOYSA-N	148.161	1.702	0	50	ADAA	
CCCCc1ncc[nH]1	2569368	SLLDUURXGMDOCY-UHFFFAOYSA-N	124.187	1.752	0	50	ADAA	in-vitro
C[C@H](N)c1ccc2c(c1)OCO2	2732032	ZWBXYAKHFVPCBF-LURJTMIESA-N	165.192	1.435	0	50	ADAA	in-vitro
COc1c(C)cc(CC(=O)O)cc1C	3750747	MSFCUVPXQKJUPH-UHFFFAOYSA-N	194.230	1.939	0	50	ADAA	
O=C1Cc2cccc(Cl)c2N1	4369030	FPDLUAACCNVSQA-UHFFFAOYSA-N	167.595	1.835	0	50	ADAA	in-vitro
CSc1ccc(O)c(C(=O)O)c1	4787230	DATDARDTUZHWMK-UHFFFAOYSA-N	184.216	1.812	0	50	ADAA	in-vitro
CC[C@H](C(=O)O)[C@@H](CC)C(=O)O	5923136	KJXMXCRSMLOXBM-OLQVQODUSA-N	174.196	1.208	0	50	ADAA	
Cc1cncc(C)c1	8294960	HWWYDZCSSYKIAD-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	in-vitro
O=Cc1ccc(O)cc1F	12359165	ONRPXRPUBXXCCM-UHFFFAOYSA-N	140.113	1.344	0	50	ADAA	in-vitro
Cn1ccc(-c2ccc(CO)cc2)n1	12370173	VCVJSWDSNWXXJT-UHFFFAOYSA-N	188.230	1.579	0	50	ADAA	in-vitro
Fc1cccc2cn[nH]c12	14985760	FQNFMARSNKXCAF-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
CNc1ccc2cccc(O)c2n1	19093681	XBYZXLIEDQJISL-UHFFFAOYSA-N	174.203	1.982	0	50	ADAA	in-vitro
Nc1cnc(N)c(F)c1C(F)(F)F	19735234	SMAJZLPBXNXMJE-UHFFFAOYSA-N	195.119	1.404	0	50	ADAA	in-vitro
CCOC(=O)[C@H](CC(C)C)C(C)=O	21989139	ZGULNKYAODXSCS-SECBINFHSA-N	186.251	1.801	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1	33975233	QVUBIQNXHRPJKK-IMTBSYHQSA-N	169.174	1.779	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(C(=O)O)cc1	34161403	LUFHLJPQDOKZKU-UHFFFAOYSA-N	194.186	1.100	0	50	ADAA	in-vitro
O=C(O)C1=CC=CC=CC=C1	39065999	JTSWCHSPSNVWLC-UHFFFAOYSA-N	148.161	1.680	0	50	ADAA	
Nc1ccc2nc(Cl)cnc2c1	39134289	AKNAVSYGOUQYQF-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
Oc1cccc(CN2CCOCC2)c1	39471516	WBHXWMIFIZMHKS-UHFFFAOYSA-N	193.246	1.224	0	50	ADAA	
COc1nccnc1Br	40448738	XOTABKNMXIIQMF-UHFFFAOYSA-N	189.012	1.248	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)nc1C	72207594	BBXGEZRYRMLKTJ-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
CN[C@@H](C)[C@H](O)c1cccc(F)c1	77270722	DGHFNCMIOMIHDW-XVKPBYJWSA-N	183.226	1.467	0	50	ADAA	
O=C1[C@H]2CC[C@@H](C2)C(=O)[C@H]2CC[C@H]1C2	101002554	WPFWSQKMHULVTC-XKNYDFJKSA-N	192.258	1.971	0	50	ADAA	
P[C]1[CH][CH][CH][CH]1	103682344	MNCRAIILXDSTGZ-UHFFFAOYSA-N	97.077	1.224	0	50	ADAA	
CCC(O)(CC)[C@H](N)C(C)(C)C	115348952	NACYIPVPLXPNTM-MRVPVSSYSA-N	173.300	1.911	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@](C)(O)CC1	139990266	JKALPDWAEURSNZ-WAAGHKOSSA-N	186.251	1.491	0	50	ADAA	
Cn1cc(-c2ccc(O)cn2)cn1	156617664	AQOUVIPOPNTKQF-UHFFFAOYSA-N	175.191	1.188	0	50	ADAA	in-vitro
N[C@H](CO)C1CCC(F)(F)CC1	219721240	MODLJRVNUWRXOJ-SSDOTTSWSA-N	179.210	1.132	0	50	ADAA	
CC[C@H](C)CCN1CC[C@@H](C(N)=O)C1	585117381	ZVNOMUHNUSKKQS-VHSXEESVSA-N	198.310	1.230	0	50	ADAA	
CC1(C)CNC(=O)c2cccc(N)c21	606242786	IHLFRONTKNIACR-UHFFFAOYSA-N	190.246	1.290	0	50	ADAA	
C=CC(=O)N[C@@H]1CCS[C@@H](C)C1	885487676	DOBMNAJLTNCNQB-JGVFFNPUSA-N	185.292	1.573	0	50	ADAA	
O=C(O)[C@@H]1CC2CCC1CC2	136483	PNKGHXVHKCJNBW-KAVNDROISA-N	154.209	1.897	0	50	ADAA	in-vitro
Cc1cc(C=O)ccc1F	157240	NRFKZFFVTGGEQF-UHFFFAOYSA-N	138.141	1.947	0	50	ADAA	in-vitro
CS[C@@H]1CCCCC1=O	396081	QFABNUVNDKOIEH-SSDOTTSWSA-N	144.239	1.861	0	50	ADAA	in-vitro
CO[C@H]1CCCC[C@@H]1OC(C)=O	397586	LSOLQEYCFGSFGP-IUCAKERBSA-N	172.224	1.507	0	50	ADAA	
C1CC[C@@H]2CNCC[C@@H]2C1	1676198	NENLYAQPNATJSU-DTWKUNHWSA-N	139.242	1.786	0	50	ADAA	in-vitro
CCC(=O)Oc1ccccc1C(=O)O	1676317	MDLKHAVFIDFTBO-UHFFFAOYSA-N	194.186	1.700	0	50	ADAA	in-vitro
CN(C)Cc1cccc(O)c1	2013561	HXMWGMZZNGHVPQ-UHFFFAOYSA-N	151.209	1.454	0	50	ADAA	
COc1ccc(F)c(F)c1C(=O)O	2528400	MMTKYWQMCSZCGW-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
CCOC(=O)c1cccc(N)c1C	2571285	RZDRJEHTKWQFQO-UHFFFAOYSA-N	179.219	1.754	0	50	ADAA	in-vitro
O=Cc1ccccc1-c1cncnc1	2583835	JPSJBEALHNYNBL-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
CCN1C(=O)COc2ccc(N)cc21	11757329	JJWMVWONUDEPCC-UHFFFAOYSA-N	192.218	1.014	0	50	ADAA	in-vitro
Cc1cc(Cl)[nH]n1	17058591	HUKMIFHEPZRLMM-UHFFFAOYSA-N	116.551	1.372	0	50	ADAA	in-vitro
CN1CCNC[C@H]1c1ccccc1F	20268278	XDEGAOYPBFQQAL-NSHDSACASA-N	194.253	1.402	0	50	ADAA	in-vitro
C[C@H](O)c1cccc(C(=O)O)c1	21994823	YKTWYBWPBDPIQI-LURJTMIESA-N	166.176	1.438	0	50	ADAA	in-vitro
CC(C)OC(=O)[C@@H]1CCCN1C(C)C	32136232	GEZXXWSGDCCGQM-JTQLQIEISA-N	199.294	1.811	0	50	ADAA	
CCc1ccccc1CCO	34406716	IQHHLQVUUXLKFL-UHFFFAOYSA-N	150.221	1.784	0	50	ADAA	
CC(C)(O)C1=CCC2(CC1)OCCO2	45071305	KFVWCVNUNRABBE-UHFFFAOYSA-N	198.262	1.611	0	50	ADAA	
COC(=O)c1cnc(Cl)c(F)c1	47202566	KDMTVIVGDHCOAH-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
c1cc2c(s1)CNCCC2	82407233	YDHBMPBDDNCJDO-UHFFFAOYSA-N	153.250	1.784	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(N)cc1F	95494821	JEMATMNWIDLWGH-UHFFFAOYSA-N	183.182	1.123	0	50	ADAA	in-vitro
COc1ccc2nc[nH]c2c1C	95924638	AATWEYWNIHXOFA-UHFFFAOYSA-N	162.192	1.880	0	50	ADAA	in-vitro
C[C@@H](N)[C@@H]1C[C@H]2CC[C@H]1C2	100096440	LPUCHTNHUHOTRY-XGEHTFHBSA-N	139.242	1.770	0	50	ADAA	in-vitro
Nc1ncc(C2CCOCC2)s1	114933798	IIJTWTZHFYALOC-UHFFFAOYSA-N	184.264	1.619	0	50	ADAA	in-vitro
O[C@H]1c2ccccc2C[C@H]1F	138985758	JIXFNDYGBLPPOR-BDAKNGLRSA-N	152.168	1.614	0	50	ADAA	
N[C@H](CO)[C@@H]1CCc2ccccc21	238560365	NBXAZRHGAXLFPC-GHMZBOCLSA-N	177.247	1.036	0	50	ADAA	
O=C(O)c1ccc(F)c2c1OCC2	725270617	QIUYNZYNCUEABK-UHFFFAOYSA-N	182.150	1.459	0	50	ADAA	
Cc1cc2ncccc2n1CCN	1857783077	NHDFNIBOLGJIGO-UHFFFAOYSA-N	175.235	1.303	0	50	ADAA	
C[C@@H](NC(N)=S)c1ccccc1	72073	XTFIWYQHNZIYCQ-SSDOTTSWSA-N	180.276	1.581	0	50	ADAA	in-vitro
CCOC(C)(OCC)OCC	154691	NDQXKKFRNOPRDW-UHFFFAOYSA-N	162.229	1.770	0	50	ADAA	
N[C@@H](C(=O)O)c1ccc(Cl)cc1	169997	QGJGBYXRJVIYGA-SSDOTTSWSA-N	185.610	1.424	0	50	ADAA	in-vitro
O[C@H]1CSc2nc3ccccc3n21	283534	NRTXRMKJTFAUEX-QMMMGPOBSA-N	192.243	1.633	0	50	ADAA	
CCOC(=O)c1cc(O)cc(O)c1	338210	APHYVLPIZUVDTK-UHFFFAOYSA-N	182.175	1.275	0	50	ADAA	biogenic,in-vitro
Cc1cc(O)cc(O)c1	391826	OIPPWFOQEKKFEE-UHFFFAOYSA-N	124.139	1.406	0	50	ADAA	biogenic,in-vitro
COc1ccc2cc(C(=O)O)[nH]c2c1	489014	XNBGANWAZJWOHS-UHFFFAOYSA-N	191.186	1.875	0	50	ADAA	biogenic
Nc1ccnc(C(F)(F)F)n1	1685214	XJHPDOAHPIXTPH-UHFFFAOYSA-N	163.102	1.078	0	50	ADAA	in-vitro
COC(=O)[C@H](F)C(F)(F)F	1847473	YPGCUXBNTDXTKF-REOHCLBHSA-N	160.066	1.060	0	50	ADAA	in-vitro
CCSC(C)=O	1850956	APTGPWJUOYMUCE-UHFFFAOYSA-N	104.174	1.286	0	50	ADAA	endogenous,in-man
c1cc2cc[nH]c2cn1	2040902	XLKDJOPOOHHZAN-UHFFFAOYSA-N	118.139	1.563	0	50	ADAA	in-vitro
CC(C)(C)CO	2041291	KPSSIOMAKSHJJG-UHFFFAOYSA-N	88.150	1.025	0	50	ADAA	in-vitro
CC(C)C(N)C(C)C	2146723	FATQVQVMXNESGD-UHFFFAOYSA-N	115.220	1.626	0	50	ADAA	in-vitro
Cc1ccc(CO)c(F)c1	2243230	AAXNIIRIRHQSSX-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
CCC(F)(F)C(=O)O	2506706	SBSKRVZFWQPJID-UHFFFAOYSA-N	124.086	1.116	0	50	ADAA	in-vitro
CN1CCC(N2CCCCC2)CC1	4996402	GPASDLXNNAPVRX-UHFFFAOYSA-N	182.311	1.567	0	50	ADAA	
O=C(O)c1ccc(F)s1	12394717	XQURBTZGKJENJS-UHFFFAOYSA-N	146.142	1.585	0	50	ADAA	in-vitro
CSc1ncccn1	15021402	FOEMIZSFFWGXHX-UHFFFAOYSA-N	126.184	1.199	0	50	ADAA	in-vitro
CC(C)(N)c1ccccn1	19682460	DQSQBZXDMHDHEO-UHFFFAOYSA-N	136.198	1.275	0	50	ADAA	in-vitro
CN(C)[C@@H](CCO)c1ccccc1	21981754	LPTVKPNWVGBWSU-NSHDSACASA-N	179.263	1.672	0	50	ADAA	
Cc1ccsc1[C@H](CN)N(C)C	23094153	XSHCJTMLKPDFJK-QMMMGPOBSA-N	184.308	1.618	0	50	ADAA	in-vitro
O=C(O)/C=C/I	31273569	IBFDLVHJHUMSAC-OWOJBTEDSA-N	197.959	1.020	0	50	ADAA	in-vitro
C[C@@H]1CCCN(c2nnc(N)s2)C1	33413688	QNJGKWHCNPFPQO-ZCFIWIBFSA-N	198.295	1.357	0	50	ADAA	
COC(=O)[C@H]1CC(C)(C)CCC1=O	45071706	SFXQJROVECIHKO-ZETCQYMHSA-N	184.235	1.555	0	50	ADAA	
CC(C)c1nc(C=O)co1	49584873	BGRKZZBBYVTFAJ-UHFFFAOYSA-N	139.154	1.611	0	50	ADAA	in-vitro
COC(=O)c1nc(Cl)ccc1C	49587153	XWPSWOKQWBNRDW-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
COC(=O)c1ccnc2cc[nH]c12	89221146	DVJBYOCQBSKGAC-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
COC(=O)C1=Cc2ccccc2C1	97757327	PKYVDUBWMRQMPC-UHFFFAOYSA-N	174.199	1.799	0	50	ADAA	
C1CC[C@@H]2C[C@H](C1)N2	117241409	BKLRNFLARDHBOG-KNVOCYPGSA-N	111.188	1.291	0	50	ADAA	
O=c1[nH]ncc2cc(F)ccc12	146735708	OHOASKMOTVHBHO-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	
C[C@@H](N)[C@H]1OCCc2sccc21	213343579	LVPYWMBNEWEIQH-HZGVNTEJSA-N	183.276	1.709	0	50	ADAA	in-vitro
Nc1nccn1-c1ccccc1F	236349047	UUXWXGNJMKRWBN-UHFFFAOYSA-N	177.182	1.594	0	50	ADAA	
Cc1sc(N)nc1C1CCOCC1	258217059	YDEMBTVKXXXPQI-UHFFFAOYSA-N	198.291	1.928	0	50	ADAA	
CC(C)[C@H](N)[C@]1(O)CCS[C@H]1C	958527568	DDCPGDTZFLZDFU-CIUDSAMLSA-N	189.324	1.226	0	50	ADAA	
C1=CCC2(CCOCC2)NC1	1535425039	LTQFWXHHVQIQFG-UHFFFAOYSA-N	153.225	1.085	0	50	ADAA	
C[S@](=O)c1ccccc1	13564	JXTGICXCHWMCPM-SECBINFHSA-N	140.207	1.424	0	50	ADAA	in-vitro
O=Cc1ccccc1N1CCOCC1	165684	GTTAEWVBVHSDLX-UHFFFAOYSA-N	191.230	1.336	0	50	ADAA	in-vitro
CC(C)(C)[C@@H](O)C(C)(C)O	394047	JDYWKAYETKZYIF-ZCFIWIBFSA-N	146.230	1.164	0	50	ADAA	
C[C@@H](O)c1cccnc1	2383113	QMDUEBURHKSKDG-ZCFIWIBFSA-N	123.155	1.135	0	50	ADAA	in-vitro
c1ccc(SC2CCNCC2)nc1	2513156	PQNPFWYEMJMDTQ-UHFFFAOYSA-N	194.303	1.926	0	50	ADAA	in-vitro
C[C@@H](N)c1cccc(F)c1	2525271	ASNVMKIDRJZXQZ-ZCFIWIBFSA-N	139.173	1.845	0	50	ADAA	in-vitro
Cc1nn(C(C)C)c(C)c1C=O	4992702	IWDDILHDCQLNRB-UHFFFAOYSA-N	166.224	1.893	0	50	ADAA	in-vitro
NNc1ccc(-c2cccs2)nn1	6658129	ARNOKZCUVMCJQP-UHFFFAOYSA-N	192.247	1.491	0	50	ADAA	
COc1ccc2c(=O)cc(C)[nH]c2c1	11731145	VXLZVELXYBOECH-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	in-vitro
O=C(O)/C=C/c1cccnc1Cl	12359558	PJLXTJJEXKSZAF-ONEGZZNKSA-N	183.594	1.833	0	50	ADAA	in-vitro
OCCCCCNCc1ccccc1	13717800	YMNRQBMCCMQGSH-UHFFFAOYSA-N	193.290	1.939	0	50	ADAA	in-vitro
FCc1ccncc1	15042152	PXJHVEMRKKQTNS-UHFFFAOYSA-N	111.119	1.551	0	50	ADAA	
O=Cc1ncccc1C(F)(F)F	16159463	FIIIEUQXYKDPRD-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	in-vitro
C[C@H]1CCCC[C@@H]1OCC(=O)O	19514202	BASUHQLZULYDMP-YUMQZZPRSA-N	172.224	1.666	0	50	ADAA	in-vitro
CCc1nc(CNC)cs1	20216479	ZIICHDMODQMHCV-UHFFFAOYSA-N	156.254	1.425	0	50	ADAA	in-vitro
CC(C)n1nccc1C=O	20417382	JGQABCBGCJORGR-UHFFFAOYSA-N	138.170	1.277	0	50	ADAA	in-vitro
COc1ncc(O)cc1C	40546532	AOTIDIZITOJZFB-UHFFFAOYSA-N	139.154	1.104	0	50	ADAA	in-vitro
NC(=O)Nc1cccc(F)c1Cl	150138464	AWIMJIXCJCBDPD-UHFFFAOYSA-N	188.589	1.970	0	50	ADAA	
COc1cc(C)c(C(=O)O)cc1F	214365540	OCVUZWUJXGYXIE-UHFFFAOYSA-N	184.166	1.841	0	50	ADAA	
OCc1ccc(C(F)(F)F)nc1F	238725480	LMNOUDMZPPMSTP-UHFFFAOYSA-N	195.115	1.732	0	50	ADAA	
O[C@@H]1[C@H]2C[C@H]3[C@H]1[C@H]1[C@H]4CC[C@H]1[C@H]3[C@@H]24	247708319	GSSBOPAJULYSHJ-CICPBQKUSA-N	176.259	1.515	0	50	ADAA	
C[C@H](N)Cn1ncc2ccc(O)cc21	9096	WBYHTZYHAFNBKW-ZETCQYMHSA-N	191.234	1.089	0	50	ADAA	in-vivo
O=C(O)[C@H]1CS[C@@H](c2ccco2)N1	138343	VYGBVPOHBURDGB-VDTYLAMSSA-N	199.231	1.068	0	50	ADAA	
O=C1CCN(c2cccc(Cl)c2)N1	245617	YGAZCASNSMLPKJ-UHFFFAOYSA-N	196.637	1.581	0	50	ADAA	
COc1cc(OC)c(OC)cc1CO	406942	XJNCXXBIDXLPMG-UHFFFAOYSA-N	198.218	1.205	0	50	ADAA	in-vitro
CCOC(=O)COCc1ccccc1	1564487	PHSWWKXTGAJPCQ-UHFFFAOYSA-N	194.230	1.766	0	50	ADAA	in-vitro
Nc1ncn(Cc2ccc(F)cc2)n1	2558428	SBEAJHSDNRJTAX-UHFFFAOYSA-N	192.197	1.048	0	50	ADAA	in-vitro
N[C@@H]1C[C@@H]2CC[C@H]1C2	3096511	JEPPYVOSGKWVSJ-DSYKOEDSSA-N	111.188	1.134	0	50	ADAA	
O=C(O)c1[nH]nc2c1CCCCC2	5052891	NFNLJMOKEMQHAB-UHFFFAOYSA-N	180.207	1.377	0	50	ADAA	in-vitro
NCc1ccc2cc[nH]c2n1	26461409	VDXMZLDXEZZTHE-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
Cc1c(N)cc(N)cc1Cl	26508625	VFALDCWSTKEUED-UHFFFAOYSA-N	156.616	1.813	0	50	ADAA	in-vitro
N[C@@H]1CCCc2cc(O)ccc21	34206221	OGCNDVHUWVSJRM-SNVBAGLBSA-N	163.220	1.728	0	50	ADAA	
CCOC(=O)c1cc(CC)no1	34925043	DEEBIXLLZPVKDJ-UHFFFAOYSA-N	169.180	1.414	0	50	ADAA	in-vitro
Cc1ccncc1CCC(=O)O	39120752	PYHZMMYMZLREKL-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
C/C=C/C=C\[C@H](C)O	43762118	HOYTUZSQPWVIAK-LRSRSJHMSA-N	112.172	1.500	0	50	ADAA	
CN1C(=O)[C@@]2(C)C=CC=C[C@]12C	45027740	XOHPBTCFDIRFID-ZJUUUORDSA-N	163.220	1.349	0	50	ADAA	
O=C(O)/C=C/C1CCOCC1	52175614	DPGYZWXDYCAFNI-OWOJBTEDSA-N	156.181	1.054	0	50	ADAA	in-vitro
O[C@H]1C[C@@H]2C=C[C@@H]3CC[C@H]1[C@@H]32	71786019	KXDLHECZFMLDQD-KGDYZURWSA-N	150.221	1.579	0	50	ADAA	
Cc1nc2ccccc2n1C	96055649	PJQIBTFOXWGAEN-UHFFFAOYSA-N	146.193	1.882	0	50	ADAA	in-vitro
Cc1cc(O)c(F)cc1N	166564102	NNJLBXORFBPUAH-UHFFFAOYSA-N	141.145	1.422	0	50	ADAA	
CC(C)(C(=O)O)[C@H]1CCCCO1	219439101	QWPDACDUJRITCX-SSDOTTSWSA-N	172.224	1.666	0	50	ADAA	in-vitro
Cc1cccc2c1C[C@H](C(=O)O)N2	238447168	PMMSMDXONJUVOL-SECBINFHSA-N	177.203	1.416	0	50	ADAA	in-vitro
O=C1[C@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247751566	SWXFJKCEUFAWEZ-IQBJDPKBSA-N	148.205	1.477	0	50	ADAA	
OCCc1cc2cc(Cl)cnc2[nH]1	669371694	QGDWPEWWNHRFOU-UHFFFAOYSA-N	196.637	1.751	0	50	ADAA	
CC[C@H](N)[C@@]1(O)CCC[C@@H](C)C1	958527673	DCZFUFNLKUUQGB-KXUCPTDWSA-N	171.284	1.665	0	50	ADAA	
C1CS[C@@H]2CCNC[C@H]2C1	1857783585	ZXJTYYVLUDPLNM-HTQZYQBOSA-N	157.282	1.492	0	50	ADAA	
CC(=O)N[C@@H](CC(C)C)c1nc[nH]n1	1875321548	MOJYGVFJQWPRLI-QMMMGPOBSA-N	196.254	1.028	0	50	ADAA	
CC[C@@](C)(O)CC(C)(C)OC	395049	PDAULZKQVJHNFB-SECBINFHSA-N	160.257	1.963	0	50	ADAA	
CCOc1cccc(C(=O)O)c1	403460	DTFQMPQJMDEWKJ-UHFFFAOYSA-N	166.176	1.784	0	50	ADAA	in-vitro
Cc1cc(C)n([C@@H](C)CN)n1	818984	SZPITZCIPRYHOB-QMMMGPOBSA-N	153.229	1.020	0	50	ADAA	in-vitro
Cc1ccccc1CCO	1602329	RUGISKODRCWQNE-UHFFFAOYSA-N	136.194	1.530	0	50	ADAA	in-vitro
Cc1cc(O)cc(C)c1N	1670385	GCWYXRHXGLFVFE-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	world
Fc1nc(F)c(F)c(F)c1F	1845797	XTGOWLIKIQLYRG-UHFFFAOYSA-N	169.052	1.777	0	50	ADAA	in-vitro
CCCCCN1CCC[C@H](C(N)=O)C1	2160114	VMYWLIVDQSXFQA-JTQLQIEISA-N	198.310	1.374	0	50	ADAA	
NC(=O)c1cc(F)c(F)cc1F	2572148	YQRPJVUZSKXCJN-UHFFFAOYSA-N	175.109	1.203	0	50	ADAA	in-vitro
COCC(F)(F)C(F)F	2572596	CTXZHYNQHNBVKL-UHFFFAOYSA-N	146.083	1.533	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc2c(c1)OCO2	2581649	ZWBXYAKHFVPCBF-ZCFIWIBFSA-N	165.192	1.435	0	50	ADAA	in-vitro
CN(C)CCSC(=S)N(C)C	2680018	HVUYDYPWOOYDLY-UHFFFAOYSA-N	192.353	1.128	0	50	ADAA	
CN(C)Cc1ccc(C=O)cc1	3650409	HQDFSQZWAINMKA-UHFFFAOYSA-N	163.220	1.561	0	50	ADAA	in-vitro
CNCc1ccc2ncccc2c1	4478368	IIPNTNDPIZNFRU-UHFFFAOYSA-N	172.231	1.954	0	50	ADAA	in-vitro
O=Cc1cccn1C[C@@H]1CCCO1	8730279	SXUBDVNYZHNQCW-JTQLQIEISA-N	179.219	1.480	0	50	ADAA	biogenic,in-vitro
CCC(C)(C)c1cc(N)on1	8764159	KPFDFEIXPQVFPU-UHFFFAOYSA-N	154.213	1.944	0	50	ADAA	in-vitro
NCCCc1nccs1	11632090	FPKQNDZQVDBFLK-UHFFFAOYSA-N	142.227	1.034	0	50	ADAA	in-vitro
CC/C=C\CCOC(=O)[C@@H](C)O	14507030	NNLLMULULOBXBY-PULIVWKDSA-N	172.224	1.267	0	50	ADAA	endogenous,in-man
CCOC(=O)c1nnc(C)s1	15446560	VMVKZLLIEGQHEE-UHFFFAOYSA-N	172.209	1.023	0	50	ADAA	in-vitro
Nc1nc(Cl)c2[nH]ccc2n1	16696825	NCSPBRYDQWLYLE-UHFFFAOYSA-N	168.587	1.194	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c(-c2cccs2)n1	18140172	TYKIRFJIWDATLM-UHFFFAOYSA-N	192.243	1.807	0	50	ADAA	
CNCCSc1ccccc1	19094237	DLDHEZJFNPKHCW-UHFFFAOYSA-N	167.277	1.998	0	50	ADAA	in-vitro
C1CCC(CCCN2CCNCC2)C1	19850298	IGNHQGIPGGJAAC-UHFFFAOYSA-N	196.338	1.862	0	50	ADAA	
CNCc1noc2c1CCCC2	20442631	WHFJWJYDAIHSKX-UHFFFAOYSA-N	166.224	1.273	0	50	ADAA	in-vitro
C[C@@H](CN)N1CCCCCC1	32497046	LNUMREOZJKDEOF-VIFPVBQESA-N	156.273	1.210	0	50	ADAA	in-vitro
Cc1cccc2c1CC(=O)N2	39249488	USRZZPHRQZGXFH-UHFFFAOYSA-N	147.177	1.490	0	50	ADAA	in-vitro
C[C@]1(CC(=O)O)CCCC(=O)C1	43763678	KRQDTGNRVHFLHT-VIFPVBQESA-N	170.208	1.611	0	50	ADAA	
N[C@H](C(=O)O)C1CCCCCC1	67172112	GMLQOIMQMLOTNY-QMMMGPOBSA-N	171.240	1.369	0	50	ADAA	in-vitro
CC(C)C1CC(=O)CC(=O)C1	100011223	DUKZQEYDAFUJMK-UHFFFAOYSA-N	154.209	1.581	0	50	ADAA	in-vitro
C[C@@H]1C[C@H](C)NC(=O)[C@H](C)C1	101042192	OBQXZLRIIFQCFX-RNJXMRFFSA-N	155.241	1.557	0	50	ADAA	
OC[C@H]1C[C@H](OCc2ccccc2)C1	149703368	GUMINBOCIUCMJL-TXEJJXNPSA-N	192.258	1.974	0	50	ADAA	
OC[C@@H]1CCC2(CCCC2)O1	196127771	BZLNWPNHFDYHJX-QMMMGPOBSA-N	156.225	1.471	0	50	ADAA	
CCNc1scnc1C(=O)OC	196323307	KZLZPXRRJGOERJ-UHFFFAOYSA-N	186.236	1.362	0	50	ADAA	
COc1cncc2c1NCCC2	225520669	IVWODABXNATWHJ-UHFFFAOYSA-N	164.208	1.448	0	50	ADAA	
CN(Cc1csnn1)C1CCCC1	242288016	YKKQTPOKSWCRMA-UHFFFAOYSA-N	197.307	1.913	0	50	ADAA	
Cc1sc(N)nc1[C@H]1CCOC1	259623061	FKPVWBVAIIXHBY-LURJTMIESA-N	184.264	1.538	0	50	ADAA	
Nc1ncc([C@H]2CCCCO2)s1	259680728	JDMNCRZZDDUUSY-ZCFIWIBFSA-N	184.264	1.967	0	50	ADAA	
CCCOc1ncc(C)cc1O	261494094	PRWBFWUVFXGWRF-UHFFFAOYSA-N	167.208	1.884	0	50	ADAA	
C=CC(=O)N1CCS[C@H]2CC[C@H]21	888098048	AETHPLPTYBAHMZ-SFYZADRCSA-N	183.276	1.279	0	50	ADAA	
CC[C@H](N)[C@]1(O)CCC[C@@H](C)C1	958527675	DCZFUFNLKUUQGB-UTLUCORTSA-N	171.284	1.665	0	50	ADAA	
CC[C@H](N)C1(O)CCC(C)CC1	958528360	QDXQSUKENNHKHS-KYHHOPLUSA-N	171.284	1.665	0	50	ADAA	
O=C(O)[C@@]1(Cl)CC12CCOCC2	1857783169	WCMKRUOXNXGWLJ-QMMMGPOBSA-N	190.626	1.249	0	50	ADAA	
c1ccc(N2CCNCC2)cc1	120271	YZTJYBJCZXZGCT-UHFFFAOYSA-N	162.236	1.096	0	50	ADAA	in-vivo
Cc1ccc2cccc(O)c2[n+]1[O-]	235901	HFRZWXVRWSIHNU-UHFFFAOYSA-N	175.187	1.487	0	50	ADAA	in-vitro
Cc1cc(C)c(CO)c(C)c1CO	270913	NWAIYLFAGPKYBZ-UHFFFAOYSA-N	180.247	1.596	0	50	ADAA	
N[C@@H](CCC1CCCCC1)C(=O)O	388737	MXHKOHWUQAULOV-VIFPVBQESA-N	185.267	1.759	0	50	ADAA	in-vitro
CC(=O)c1cnc(C)nc1C	1711128	ULFYOIKCNJOCFW-UHFFFAOYSA-N	150.181	1.296	0	50	ADAA	
COC(=O)COc1ccccc1C=O	2597457	BRNZMMUFVVXGGN-UHFFFAOYSA-N	194.186	1.051	0	50	ADAA	in-vitro
COc1ccc2c(c1)nc(CO)n2C	4629581	KWQYYNACBOPARZ-UHFFFAOYSA-N	192.218	1.074	0	50	ADAA	
CNC(=O)C12CC3CC(CC(C3)C1)C2	4743446	UMLLRLQOVCOLAJ-UHFFFAOYSA-N	193.290	1.949	0	50	ADAA	
C1CCN(CCN2CCCCC2)CC1	19366243	UYMQPNRUQXPLCY-UHFFFAOYSA-N	196.338	1.958	0	50	ADAA	
CC1(C)CCCC[C@@H]1N	33835003	XVXGXOJNGBLOKR-ZETCQYMHSA-N	127.231	1.914	0	50	ADAA	in-vitro
Cn1cc(-c2ccccc2N)cn1	34121631	BAWJMVDALQFGGT-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	
O=C1NC[C@H](c2ccco2)O1	41167169	ILGJHSCUEPOZED-ZCFIWIBFSA-N	153.137	1.061	0	50	ADAA	
CSc1ccc(O)cn1	59758222	QPZAOKNWLYGWBF-UHFFFAOYSA-N	141.195	1.509	0	50	ADAA	
COc1ncc(OC)c(Cl)n1	66327956	CFOZTZJHBPCPLO-UHFFFAOYSA-N	174.587	1.147	0	50	ADAA	
N[C@@H](C(=O)O)C1CCCCCC1	67172113	GMLQOIMQMLOTNY-MRVPVSSYSA-N	171.240	1.369	0	50	ADAA	
Oc1ncnc(Cl)c1Cl	72482080	KBPOBVJWKRFZIG-UHFFFAOYSA-N	164.979	1.489	0	50	ADAA	in-vitro
O=C1OC(O)=C[C@@H]1Cc1ccccc1	78451134	YHCJIHRKFSPTOF-VIFPVBQESA-N	190.198	1.802	0	50	ADAA	
NCc1ccc(-c2ncco2)cc1	82529309	GWPQVUBGKVXPKR-UHFFFAOYSA-N	174.203	1.800	0	50	ADAA	
COc1cc2ncccc2cc1N	113654617	BVOZCEBWUBXHQW-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	in-vitro
NC(=O)c1ccc(-c2c[nH]cn2)cc1	143619823	UTZUDBZKFFOECV-UHFFFAOYSA-N	187.202	1.176	0	50	ADAA	
COC(=O)[C@@H]1CCC2(CCNCC2)C1	215512175	CGSYSXILVDDIFG-SECBINFHSA-N	197.278	1.329	0	50	ADAA	
O=Cc1cccnc1-n1cccn1	236409600	LNRLHJDIQASPMB-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	
Cc1c(C=O)ccc2oc(=O)oc12	238545574	BZTGUYPBQQPPJO-UHFFFAOYSA-N	178.143	1.507	0	50	ADAA	
C[C@H]1CC(=O)c2nccn21	238853211	IQIIUWFCINCETH-YFKPBYRVSA-N	136.154	1.031	0	50	ADAA	
O=C1OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	247797314	DGTBPTXOXUGLAH-XAMCCFCMSA-N	152.193	1.206	0	50	ADAA	
COC(=O)[C@]1(C)Cc2ccccc2N1	258208535	OQHXCGCAMAJULZ-NSHDSACASA-N	191.230	1.586	0	50	ADAA	
CC[C@@H](C(=O)O)C(C)(F)F	258627508	XHDXKRNVYCZBTJ-BYPYZUCNSA-N	152.140	1.752	0	50	ADAA	
O=Cc1cnc(C2CCOCC2)o1	259598885	CZFRADFGWXLNLF-UHFFFAOYSA-N	181.191	1.381	0	50	ADAA	
CCCCNC(=O)NCc1cnoc1	585134983	RVBAEQSFNVUXQM-UHFFFAOYSA-N	197.238	1.274	0	50	ADAA	
CC[C@H]1CCC(=O)C[C@@H]1N(C)C	725362395	UBYDRTQGKZHLTL-WPRPVWTQSA-N	169.268	1.696	0	50	ADAA	
C[C@@H]1CCN[C@@H](C2CCCCC2)[C@H]1N	757214831	UEKRERPVWAFISZ-USWWRNFRSA-N	196.338	1.892	0	50	ADAA	
C=CC(=O)Nc1cc2ccccn2n1	863970381	GKUSJKZFESSFGI-UHFFFAOYSA-N	187.202	1.459	0	50	ADAA	
C[S@@]1(=O)=NCc2cc(O)ccc21	1857783484	SRRHQGVMXNEDMW-LBPRGKRZSA-N	183.232	1.363	0	50	ADAA	
CNc1ccc(Cl)cc1C(N)=O	68221	ZUYIIDOKGIRIKI-UHFFFAOYSA-N	184.626	1.481	0	50	ADAA	
CS(=O)(=O)N1CCc2ccccc21	122792	UTGYXFSLMMMLAZ-UHFFFAOYSA-N	197.259	1.009	0	50	ADAA	
O=C(O)c1nc2ccccc2[nH]1	158649	RHXSYTACTOMVLJ-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vivo
CC(C)NC(=O)C(C)C	160454	IGZDXYHMGWRJAZ-UHFFFAOYSA-N	129.203	1.167	0	50	ADAA	
Cc1ccc(O)c(C)n1	163498	AMQJAKKATFMFTR-UHFFFAOYSA-N	123.155	1.404	0	50	ADAA	in-vitro
CNc1ccc(Br)nc1	330907	OAXOGPDQYIWCST-UHFFFAOYSA-N	187.040	1.886	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(F)cc1F	388531	QPKZIGHNRLZBCL-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	in-vitro
OCc1c(F)ccc(F)c1F	396155	DWOWBLURUYIVOU-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
CSc1cc(C)c(O)c(CO)c1	410127	KXBVWXBKFNILQH-UHFFFAOYSA-N	184.260	1.915	0	50	ADAA	in-vitro
N=C(N)c1c(F)cccc1F	1437471	VCGXHAPBHZDDDJ-UHFFFAOYSA-N	156.135	1.249	0	50	ADAA	in-vitro
N=C(N)c1ccc(F)c(F)c1	1437482	FNIWQASUVMMYGX-UHFFFAOYSA-N	156.135	1.249	0	50	ADAA	in-vitro
Pc1ccccc1	1603496	RPGWZZNNEUHDAQ-UHFFFAOYSA-N	110.096	1.187	0	50	ADAA	
Cn1sc(Cl)cc1=O	2002061	DHNRXBZYEKSXIM-UHFFFAOYSA-N	149.602	1.100	0	50	ADAA	in-vitro
OCc1cc(F)ccc1Cl	2382064	VTZKFYRHXVQMQL-UHFFFAOYSA-N	160.575	1.971	0	50	ADAA	in-vitro
CCCOc1ccc(CC(=N)N)cc1	2493806	KJIKNPYMQRUBNQ-UHFFFAOYSA-N	192.262	1.954	0	50	ADAA	in-vitro
Fc1cccc(N2CCNCC2)c1	2529848	KIFCSMQTGWVMOD-UHFFFAOYSA-N	180.226	1.235	0	50	ADAA	in-vivo
COc1ccc(CNCCCO)cc1	2555529	CUWZGYOFFQYIKV-UHFFFAOYSA-N	195.262	1.167	0	50	ADAA	in-vitro
NCc1c(F)ccc(F)c1F	2560209	ITWONDJIBWNPOK-UHFFFAOYSA-N	161.126	1.563	0	50	ADAA	in-vitro
CC[C@H](CO)NCc1ccc(F)cc1	5908179	CSFUDWGDTZOTJO-LLVKDONJSA-N	197.253	1.686	0	50	ADAA	
Cc1nc(CCN)sc1C	7952314	GFCRMFXEIQUDDE-UHFFFAOYSA-N	156.254	1.261	0	50	ADAA	in-vitro
COC(=O)c1cc(N)c2cc[nH]c2c1	8698107	DJZJHJRWIVNSIT-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	in-vitro
Cc1ccc(C)c(NC(=O)CCN)c1	8732981	UDUVTUJQQMGOML-UHFFFAOYSA-N	192.262	1.591	0	50	ADAA	in-vitro
Cn1nc(N)c2ccccc21	15020373	NYLGITXFVVEBLZ-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
COc1nc2c(cc1C(=O)O)CCC2	19089893	KYIDUKKOMMQHMY-UHFFFAOYSA-N	193.202	1.277	0	50	ADAA	in-vitro
Cc1ccc(C(=O)NC(C)C)cc1N	19092699	BOJJGTFACPPFRY-UHFFFAOYSA-N	192.262	1.715	0	50	ADAA	in-vitro
Cc1cnc(CNC(C)C)[nH]1	22861441	ATZPFEUQBUDYSG-UHFFFAOYSA-N	153.229	1.216	0	50	ADAA	
NCc1nc2cc(F)ccc2o1	34924852	YUBZHWQAFHIACC-UHFFFAOYSA-N	166.155	1.426	0	50	ADAA	in-vitro
c1csc(N2CCNCC2)c1	43461275	ANGVDUJFWRWPCE-UHFFFAOYSA-N	168.265	1.158	0	50	ADAA	
Oc1cc(F)ccc1-c1cc[nH]n1	44672072	OANZZWQSSUTHLQ-UHFFFAOYSA-N	178.166	1.921	0	50	ADAA	
Nc1csc2ccncc12	44831946	FPDOHNGGIZTMKD-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C2CC2)n(C)n1	49582284	KLXROKKUWNRMEO-UHFFFAOYSA-N	194.234	1.474	0	50	ADAA	in-vitro
Fc1ccc2nnc(Cl)n2c1	95627208	KWGGAZPXZUIPLH-UHFFFAOYSA-N	171.562	1.522	0	50	ADAA	
CCOC(=O)C1(C)CC(F)(F)C1	95743093	XPJJHWLCLJNZCY-UHFFFAOYSA-N	178.178	1.985	0	50	ADAA	
CC1(C)CC2(CCC2)CN1	238204713	PNSFIVMXBMCRFM-UHFFFAOYSA-N	139.242	1.929	0	50	ADAA	
CCc1cc(C)cc(OCCN)c1	238320269	UJGOOILJXZQVGU-UHFFFAOYSA-N	179.263	1.895	0	50	ADAA	
C[C@@H]1C=CC=C[C@H]2NC(=O)[C@H]2C=C1	254672371	GTYHSXXHJCAIMA-KXUCPTDWSA-N	175.231	1.419	0	50	ADAA	
CO[C@@]1(c2ccccc2)CCC(=O)O1	2332924334	SGJZIUDMYFBWGZ-NSHDSACASA-N	192.214	1.823	0	50	ADAA	
Cn1nc(C(=O)O)c2ccccc21	58277	OVVDFORZEGKEJM-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
NCCc1c[nH]c2ccccc12	120144	APJYDQYYACXCRM-UHFFFAOYSA-N	160.220	1.669	0	50	ADAA	endogenous,in-man
CCc1ccc([C@@H](N)CC(=O)O)cc1	166355	CZOSHSPOVINZEF-JTQLQIEISA-N	193.246	1.724	0	50	ADAA	
Cc1c(-c2ccccc2)n(O)c[n+]1[O-]	389953	ZJXVWDCXZYDFAI-UHFFFAOYSA-N	190.202	1.334	0	50	ADAA	
c1ccc(COn2ccnc2)cc1	1387014	AGJCQEWHSOFIOP-UHFFFAOYSA-N	174.203	1.512	0	50	ADAA	in-vitro
O=C1[C@H](O)C23CC=CCC12CC=CC3	1727609	KQKHIJHQFCGTIJ-GCVQQVDUSA-N	190.242	1.603	0	50	ADAA	
S=C(S)c1cnc[nH]1	2557033	RAUHREXYGRKIOJ-UHFFFAOYSA-N	144.224	1.015	0	50	ADAA	
CNc1cccc(F)c1	2583443	FHYDHJXZZQCXOX-UHFFFAOYSA-N	125.146	1.867	0	50	ADAA	in-vitro
C[C@@H](CO)NCc1ccccc1	4742824	PJXWCRXOPLGFLX-VIFPVBQESA-N	165.236	1.157	0	50	ADAA	in-vitro
CC[C@@H]1CCCCN1CCC(=O)O	11946828	OCIPTNURWBXMGQ-SECBINFHSA-N	185.267	1.726	0	50	ADAA	in-vitro
O=C(O)/C=C\c1cccc(O)c1	12410372	KKSDGJDHHZEWEP-PLNGDYQASA-N	164.160	1.490	0	50	ADAA	biogenic,in-vitro
Cc1cc(C)c(C(=O)O)o1	13494669	GTQYEIUBJMVDIQ-UHFFFAOYSA-N	140.138	1.595	0	50	ADAA	in-vitro
CCCCCSc1nncc(O)n1	18202926	XLCUECVXYSQBHK-UHFFFAOYSA-N	199.279	1.860	0	50	ADAA	
CC1(C)Oc2cc(N)ccc2NC1=O	20275481	UXMAGPQBCODAEJ-UHFFFAOYSA-N	192.218	1.378	0	50	ADAA	in-vitro
CC(C)(C)N1CCC(O)CC1	21990068	QQBFZTKZYQFNHA-UHFFFAOYSA-N	157.257	1.242	0	50	ADAA	in-vitro
Nc1ccc2ncncc2c1	29483194	XFGPXURFKAUHQR-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
Cc1sccc1C=O	32167387	NSYHYZOBGJOIMD-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	in-vitro
FC(F)(F)c1ncc[nH]1	32174011	KJMXVHBTWJSSBL-UHFFFAOYSA-N	136.076	1.429	0	50	ADAA	
COc1cccc([S@@](C)=O)c1	34068559	VTOBHSCIWASWJP-NSHDSACASA-N	170.233	1.433	0	50	ADAA	
C[C@@H]1CCCNCC1	35359192	WKZHYWWKUYGHKO-SSDOTTSWSA-N	113.204	1.396	0	50	ADAA	in-vitro
CCN(CC)c1ccc(Cl)nn1	35605611	CLUVHLIUOIFYEE-UHFFFAOYSA-N	185.658	1.976	0	50	ADAA	
c1ccc2c(c1)CCN1CCNC[C@@H]21	39115341	SCVCXWHEHAKJCG-LBPRGKRZSA-N	188.274	1.189	0	50	ADAA	in-man
O[C@@H]1CCCN(c2ccccc2)C1	39319768	VPUSWNUKNDRGNW-LLVKDONJSA-N	177.247	1.648	0	50	ADAA	in-vitro
Nc1nccc2c(CO)cccc12	95616430	HTXKIKWXKARWLF-UHFFFAOYSA-N	174.203	1.309	0	50	ADAA	in-vitro
CC1(C)CC(=O)CC[C@H]1O	95698942	TVEFGDBEVBAUDD-SSDOTTSWSA-N	142.198	1.127	0	50	ADAA	in-vitro
O=C1NCc2cc(C3CC3)sc21	113231097	AQSZSJAIHGGXER-UHFFFAOYSA-N	179.244	1.869	0	50	ADAA	
O=C(O)[C@H]1C[C@@H]2CC[C@H](C1)C2=O	257695847	RSGYKULVFGGLSM-KVSKUHBBSA-N	168.192	1.076	0	50	ADAA	
Cc1n[nH]cc1CN1CC[C@](C)(F)C1	335313919	YUNHBNGFRBIRFX-JTQLQIEISA-N	197.257	1.652	0	50	ADAA	
COC(OC)c1ccc(C(=O)O)nc1	606241643	NIVAWYDAIGRWKW-UHFFFAOYSA-N	197.190	1.071	0	50	ADAA	
NC1(Cn2ccnc2)CC(F)(F)C1	1772715599	RICNYLZWYOQACU-UHFFFAOYSA-N	187.193	1.010	0	50	ADAA	
c1cc[n+](-c2ccncc2)cc1	155884	IYYUWAULZBEIST-UHFFFAOYSA-N	157.196	1.358	0	50	ADAA	in-vitro
c1cncc([C@@H]2CCCN2)c1	391820	MYKUKUCHPMASKF-VIFPVBQESA-N	148.209	1.506	0	50	ADAA	biogenic,world
CN(C)C(=O)NC1CCCCC1	395234	PZWXYRDNQYUIIU-UHFFFAOYSA-N	170.256	1.590	0	50	ADAA	
Fc1ccccc1	967759	PYLWMHQQBFSUBP-UHFFFAOYSA-N	96.104	1.826	0	50	ADAA	in-vitro
Clc1nc[nH]c1Cl	1728337	QAJJXHRQPLATMK-UHFFFAOYSA-N	136.969	1.717	0	50	ADAA	in-vitro
CCC[C@H](C)CO	2041128	PFNHSEQQEPMLNI-LURJTMIESA-N	102.177	1.415	0	50	ADAA	
COc1cc(CN)ccc1F	2528607	CBODMDXBVNUXJY-UHFFFAOYSA-N	155.172	1.293	0	50	ADAA	in-vitro
CC(=O)c1cc(O)c(C)cc1O	3051350	RYZUSWFYHRXXRU-UHFFFAOYSA-N	166.176	1.609	0	50	ADAA	
O=NN1CC2(CCCCC2)OC1=O	4831058	AWGYCBDBVGCLSH-UHFFFAOYSA-N	184.195	1.823	0	50	ADAA	
C[C@H]1C[C@H](C)CN(CCCN)C1	4967403	DZXDFGJXATZQKS-UWVGGRQHSA-N	170.300	1.313	0	50	ADAA	in-vitro
C[C@@H](CN)Oc1ccccc1	11946393	UDRPWKSZPLYUMD-QMMMGPOBSA-N	151.209	1.413	0	50	ADAA	in-vitro
CC1(C)Cc2cccc(CN)c2O1	12339622	BQEPNISHAAOSFF-UHFFFAOYSA-N	177.247	1.859	0	50	ADAA	in-vitro
CN(C)c1ccccc1	12358697	JLTDJTHDQAWBAV-UHFFFAOYSA-N	121.183	1.753	0	50	ADAA	endogenous,in-man
O=Cc1ncccc1Cl	14982472	QXNVCYJXFQPEKQ-UHFFFAOYSA-N	141.557	1.548	0	50	ADAA	in-vitro
NCCc1ccc(C=O)cc1	16696840	ZIGUFSQHAGLYHM-UHFFFAOYSA-N	149.193	1.000	0	50	ADAA	in-vitro
Cc1cccc(NC(=O)C(=O)O)c1C	19092686	XMVLYJCDWHLCGZ-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	in-vitro
COc1ccc(S)cc1OC	19735104	MTKAJLNGIVXZIS-UHFFFAOYSA-N	170.233	1.993	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@@H]1CCC[C@@H](N)C1	19738625	MDFWHHAKFURWJC-RKDXNWHRSA-N	199.294	1.846	0	50	ADAA	
CC(C)c1nccc(CN)n1	20445508	LLGMSGDBTHZSLB-UHFFFAOYSA-N	151.213	1.059	0	50	ADAA	
Nc1csc2cnccc12	21982441	HYLKZQFXAXDCPI-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
Clc1nccc(NC2CC2)n1	32914846	GMKDIJOOBWRXFY-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	
CC(C)(C)c1ccc([C@H](N)CO)cc1	34384603	TXUFIGBVDCUITR-LLVKDONJSA-N	193.290	1.976	0	50	ADAA	
COc1ccc(C)nc1OC	35270407	LDWADOXHVLPZGT-UHFFFAOYSA-N	153.181	1.407	0	50	ADAA	in-vitro
COc1ccccc1C(=O)N(C)C	36559383	ZBWYZLANPMFDMN-UHFFFAOYSA-N	179.219	1.397	0	50	ADAA	in-vitro
CCN(C)C(=O)c1cccnc1Cl	37023342	OKOCIHPHSMRJDK-UHFFFAOYSA-N	198.653	1.827	0	50	ADAA	
CC(C)(C)OC(=O)n1ccc(N)n1	62151968	SLWKHFGJHAEQPD-UHFFFAOYSA-N	183.211	1.249	0	50	ADAA	
NC(=S)c1cncc2ccccc12	72232648	SUWLHYGPNPIKPI-UHFFFAOYSA-N	188.255	1.869	0	50	ADAA	in-vitro
Oc1ccc(-c2ncc(O)cn2)cc1	100013824	BKOPBDRWHKDPPN-UHFFFAOYSA-N	188.186	1.555	0	50	ADAA	
Cc1ccc(Cl)c(CO)c1N	127596251	WJPULIKDQJYWNT-UHFFFAOYSA-N	171.627	1.723	0	50	ADAA	
O=C1Nc2c(cccc2C2CC2)C1=O	169199618	KQVWZFKCFGPYNE-UHFFFAOYSA-N	187.198	1.699	0	50	ADAA	
C[Si](C)(C)c1ncccc1F	169808676	PLAVGOMINOBWRI-UHFFFAOYSA-N	169.275	1.766	0	50	ADAA	
C[Si](C)(C)c1ccc(C(=O)O)cc1	195766526	GKAWVRLBRQRXAG-UHFFFAOYSA-N	194.306	1.930	0	50	ADAA	
O=Cc1ccc(-n2cccn2)cc1O	213333704	OEHGEPDTGSUJED-UHFFFAOYSA-N	188.186	1.390	0	50	ADAA	
Oc1cc([C@@H]2CCCNC2)ccc1F	214800769	URQZWGHSARCCSY-SECBINFHSA-N	195.237	1.998	0	50	ADAA	
CCN[C@H]1COCc2ccccc21	225973565	MQHVAFROPKOTHM-NSHDSACASA-N	177.247	1.867	0	50	ADAA	
Nc1cc(F)ccc1-c1cn[nH]c1	228984435	ARGRSQUPSFQCSA-UHFFFAOYSA-N	177.182	1.798	0	50	ADAA	
N[C@H](c1ccsc1)C1(O)CCC1	238631566	AIJBJLNSGJQQBI-MRVPVSSYSA-N	183.276	1.663	0	50	ADAA	
N[C@H]1CCO[C@H](c2cccs2)C1	240465885	GBCJWEOHNRHUAJ-YUMQZZPRSA-N	183.276	1.927	0	50	ADAA	
FC1(F)C2(CCNCC2)C12CC2	409436708	WZXPHSZEBXXZQH-UHFFFAOYSA-N	173.206	1.785	0	50	ADAA	
C[C@H]1CCC(=O)C[C@H]1N1CCCC1=O	725362386	UAPDHYKNQPFDIL-WCBMZHEXSA-N	195.262	1.367	0	50	ADAA	
CC1(C)C=C(O)CC(=S)N1	1775965036	RPMWCLPJGJXWOH-UHFFFAOYSA-N	157.238	1.528	0	50	ADAA	
CC(=O)c1ccc(OCC(=O)O)cc1	115002	KMXZEXUYXUMHEQ-UHFFFAOYSA-N	194.186	1.353	0	50	ADAA	in-vitro
C[n+]1ccc(-c2ccncc2)cc1	287868	PFFANLXVTHIIBE-UHFFFAOYSA-N	171.223	1.573	0	50	ADAA	
O=C(O)c1cccc(OC(F)F)c1	373228	OKKDGIXOKWOMRD-UHFFFAOYSA-N	188.129	1.986	0	50	ADAA	in-vitro
C[C@H](CC(=O)c1ccccc1)C(=O)O	395530	ICXWGAZLLKCSAT-MRVPVSSYSA-N	192.214	1.980	0	50	ADAA	in-vitro
CCO[C@H]1CCCCC1=O	395606	WBPWDGRYHFQTRC-QMMMGPOBSA-N	142.198	1.535	0	50	ADAA	in-vitro
CC1(C)C[C@@H](O)C[C@](C)(CN)C1	405118	YFEAYNIMJBHJCM-SCZZXKLOSA-N	171.284	1.522	0	50	ADAA	
OC1CSCCCSC1	407113	WUMSAPPXLGVSSD-UHFFFAOYSA-N	164.295	1.217	0	50	ADAA	
C[C@@H]1CCCNC1	1559667	JEGMWWXJUXDNJN-ZCFIWIBFSA-N	99.177	1.006	0	50	ADAA	in-vitro
CCC(=O)c1cccnc1	1995302	VDNKJMUNLKAGAM-UHFFFAOYSA-N	135.166	1.674	0	50	ADAA	in-vitro
CCN[C@@H](C)[C@@H](O)c1ccccc1	2000765	BLJJUBZZYWYZNR-GXSJLCMTSA-N	179.263	1.718	0	50	ADAA	in-vitro
NCCCc1nc2ccccc2[nH]1	2025639	FQJGVSXDQPGNMO-UHFFFAOYSA-N	175.235	1.454	0	50	ADAA	in-vitro
CC1=CC[C@@H](C(=O)O)CC1	2037930	OYOQOLNBTPTFEM-SSDOTTSWSA-N	140.182	1.817	0	50	ADAA	in-vitro
Nc1ncc(F)c(C(F)(F)F)c1F	2513195	WCQXOZYOPSARGE-UHFFFAOYSA-N	198.094	1.961	0	50	ADAA	in-vitro
COC(=O)c1cc(O)cc(OC)c1	3203969	MNWFENBPJIWZOZ-UHFFFAOYSA-N	182.175	1.187	0	50	ADAA	
NC1=N[C@@H](c2ccc(Cl)cc2)CN1	3652819	DZCDRGUVXJAIQM-MRVPVSSYSA-N	195.653	1.299	0	50	ADAA	
CNCc1nc(C)cs1	3711100	KMGBNXQVTATQAD-UHFFFAOYSA-N	142.227	1.171	0	50	ADAA	in-vitro
O=C1CCCCC1	4528575	JHIVVAPYMSGYDF-UHFFFAOYSA-N	98.145	1.520	0	50	ADAA	endogenous,in-man
CC[C@H](N)c1nccs1	11631718	YKGZPHYTHVAUGN-YFKPBYRVSA-N	142.227	1.553	0	50	ADAA	in-vitro
COc1cc(N)cc2[nH]ccc12	14909841	OMDJRLJKLOICLC-UHFFFAOYSA-N	162.192	1.759	0	50	ADAA	in-vitro
Cc1sccc1C(N)=O	36293715	ZDEWSZZMQVGWCA-UHFFFAOYSA-N	141.195	1.155	0	50	ADAA	in-vitro
COC(=O)c1ccc2oc(N)nc2c1	39083819	SEHSCLRSDPFRSB-UHFFFAOYSA-N	192.174	1.197	0	50	ADAA	
Oc1cnc2cccnc2c1	39241810	VIZYFHZVBGCOAH-UHFFFAOYSA-N	146.149	1.335	0	50	ADAA	
COc1ccccc1[C@H](OC)C(=O)O	88189372	DIALDHOCFXDVAH-VIFPVBQESA-N	196.202	1.467	0	50	ADAA	
COC(=O)[C@H]1CCC(F)(F)C1	91692841	ADUIVPFOAZXVOE-YFKPBYRVSA-N	164.151	1.595	0	50	ADAA	in-vitro
CC(C)(C)c1c[nH]c(N)n1	95079389	MNIQADNVKFMQTC-UHFFFAOYSA-N	139.202	1.289	0	50	ADAA	
CC(=O)Oc1ccc(F)c(N)c1	95080238	IZJQCRSSDTVVIA-UHFFFAOYSA-N	169.155	1.333	0	50	ADAA	in-vitro
COCOc1ccc(F)c(F)c1	98175158	COONSELKYZNNQC-UHFFFAOYSA-N	174.146	1.948	0	50	ADAA	in-vitro
CCCN1[C@H]2CC[C@H]1CC(O)C2	100644648	ICLCILJDFDMZEP-IUCAKERBSA-N	169.268	1.384	0	50	ADAA	
COc1cnc(C(=O)O)c(C)c1	113546505	DBNKNBWKNLLPLN-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
N[C@H]1CCC[C@@H](OC(F)F)C1	158851237	USDBMIDEVGRNIN-NTSWFWBYSA-N	165.183	1.496	0	50	ADAA	in-vitro
COC1(C)CN(c2cc(C)ncn2)C1	583652251	MKDBKHNOXQQHOF-UHFFFAOYSA-N	193.250	1.010	0	50	ADAA	
FC1(F)C[C@]2(CCNC2)C1(F)F	642883006	IGRVEVREZJLMMD-YFKPBYRVSA-N	183.148	1.640	0	50	ADAA	
NCc1ccc(F)cc1	157595	IIFVWLUQBAIPMJ-UHFFFAOYSA-N	125.146	1.284	0	50	ADAA	in-vivo
O=C(O)[C@H]1Cc2ccccc21	389502	NYOXTUZNVYEODT-QMMMGPOBSA-N	148.161	1.411	0	50	ADAA	in-vitro
OCc1cccc(Br)c1	406923	FSWNRRSWFBXQCL-UHFFFAOYSA-N	187.036	1.941	0	50	ADAA	in-vitro
O=Cc1ccc2cccc(O)c2n1	488342	SLBPIHCMXPQAIQ-UHFFFAOYSA-N	173.171	1.753	0	50	ADAA	biogenic,in-vitro
O=C1NCCN1c1ccc(F)cc1	1393782	CDVKZHAXXGTIDB-UHFFFAOYSA-N	180.182	1.355	0	50	ADAA	in-vitro
Nc1cnc2ccccc2n1	1683294	YOWAEZWWQFSEJD-UHFFFAOYSA-N	145.165	1.212	0	50	ADAA	in-vitro
CC1=NCCS1	2038687	JUIQOABNSLTJSW-UHFFFAOYSA-N	101.174	1.152	0	50	ADAA	endogenous,in-man
Cc1cc(=O)c(O)c(NC(C)(C)C)o1	2532447	GUXGRRUBBHPWPJ-UHFFFAOYSA-N	197.234	1.864	0	50	ADAA	
CCn1nc(C)c(CO)c1C	4290894	XPPKFYUMRUIGNX-UHFFFAOYSA-N	154.213	1.012	0	50	ADAA	in-vitro
CCc1ccc(NC(=N)N)cc1	4772996	UOSZGPBYQCNGKB-UHFFFAOYSA-N	163.224	1.554	0	50	ADAA	
C[C@@H]1CN(C(=O)C2CCC2)C[C@@H](C)O1	5517446	HKODAXLTZSRZPW-RKDXNWHRSA-N	197.278	1.422	0	50	ADAA	
CCCNC(=O)N1CCC[C@H](C)C1	6726399	PEVQXFISEMLYJT-VIFPVBQESA-N	184.283	1.838	0	50	ADAA	
Cc1cc(C(=O)NC(C)(C)C)no1	7871592	MTTNYGDXUIFSIT-UHFFFAOYSA-N	182.223	1.511	0	50	ADAA	
CC(C)c1cc(N)n[nH]1	12359789	INSBBZDRQQVATI-UHFFFAOYSA-N	125.175	1.115	0	50	ADAA	in-vitro
COc1ccoc1C(C)=O	13306463	BPKABICDFNDFMV-UHFFFAOYSA-N	140.138	1.491	0	50	ADAA	
CN(C)Cc1ccccc1C(=O)O	15635587	WBMZATHVOXPWMU-UHFFFAOYSA-N	179.219	1.446	0	50	ADAA	in-vitro
N[C@@H](c1ccncc1)C1CC1	17786882	RCNXRRXXFSTRFI-SECBINFHSA-N	148.209	1.491	0	50	ADAA	
Cc1nc2c(s1)CCC[C@@H]2N	19090402	ZJBTYOOUBNTZSE-LURJTMIESA-N	168.265	1.788	0	50	ADAA	
CCN(CC)CCN(CC)CC	19367502	DIHKMUNUGQVFES-UHFFFAOYSA-N	172.316	1.670	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](N)c1ccncc1	20577672	SXUSVQSWWDQQHB-SECBINFHSA-N	194.234	1.035	0	50	ADAA	in-vitro
C[C@@]1(O)C[C@@H]2C[C@H](O)C[C@]2(C)C1	71785564	DICXLYKSRYTWHZ-AXTSPUMRSA-N	170.252	1.308	0	50	ADAA	
Cc1cc(N)n(C(=O)OC(C)(C)C)n1	72230719	XMDRIBPTIGVLOD-UHFFFAOYSA-N	197.238	1.557	0	50	ADAA	in-vitro
Cc1cc(Cl)cc(C=O)n1	79045335	BVOFNVZEGBHZAU-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	
CN1CCN[C@H](c2ccccc2)C1	97664119	IRMBVBDXXYXPEW-NSHDSACASA-N	176.263	1.263	0	50	ADAA	in-vitro
Cc1ncccc1[C@H](C)O	162266229	UGNWYUKGPPJQGB-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	
COC1=N[C@H]2C=C[C@H]3[C@@H](C=C2C)[C@@H]13	222335487	RLBRQSCOWGBZEE-JXUBOQSCSA-N	175.231	1.792	0	50	ADAA	
C=CC(=O)N1CCC[C@](C)(OC)C1	230252914	YCBRNBWGOOBNGI-JTQLQIEISA-N	183.251	1.200	0	50	ADAA	
CCOC(=O)c1nccc2cn[nH]c12	230834516	LLOSAZKELZMYKM-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	
N[C@@H](C1CCC1)C1(O)CCCCC1	958528195	NWTJLSGPMCPMAG-JTQLQIEISA-N	183.295	1.809	0	50	ADAA	
Cc1occc1CO	159615	FTYOGLDPNBZSQC-UHFFFAOYSA-N	112.128	1.080	0	50	ADAA	in-vitro
CCOC(CN1CCCC1)OCC	393797	PYFLZPWAPYSHHP-UHFFFAOYSA-N	187.283	1.481	0	50	ADAA	in-vitro
O=C(O)CCCCCC(=O)O	1529489	WLJVNTCWHIRURA-UHFFFAOYSA-N	160.169	1.106	0	50	ADAA	endogenous,in-man
CC(C)(CN)c1ccccc1	1646637	CWSGTPMVOJFVIF-UHFFFAOYSA-N	149.237	1.923	0	50	ADAA	in-vitro
CC1(C)CCC(O)CC1	2145618	VUQOIZPFYIVUKD-UHFFFAOYSA-N	128.215	1.948	0	50	ADAA	in-vitro
COc1ccc(C=O)c(OC)c1O	2163891	COBXDAOIDYGHGK-UHFFFAOYSA-N	182.175	1.222	0	50	ADAA	biogenic,in-vitro
Cn1c(C(=O)O)nc2ccccc21	2385171	YHHVGKXAIOVFOH-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
O=c1cc[nH]c2ccc(F)cc12	2562251	BYZXOYSEYWCLOK-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
CN(C)CC[C@@H](N)c1ccccc1	12397765	HSZKVKCMQAORSG-LLVKDONJSA-N	178.279	1.638	0	50	ADAA	in-vitro
NC[C@@H]1CCCN(C2CCCC2)C1	16941902	ZLTWPPIYKFZCGN-JTQLQIEISA-N	182.311	1.600	0	50	ADAA	
COC(=O)COc1ccccc1F	20297602	MCUICEQLBVRIIY-UHFFFAOYSA-N	184.166	1.378	0	50	ADAA	
O[C@H](c1cccnc1)C1CCNCC1	20439068	GMUHNGNJDJIZLQ-NSHDSACASA-N	192.262	1.115	0	50	ADAA	in-vitro
Clc1ncc2ncsc2n1	32210366	UDIYJWYHTBBBAC-UHFFFAOYSA-N	171.612	1.740	0	50	ADAA	in-vitro
COc1cc(Cl)c[nH]c1=O	33637141	YERTYULGRITLAF-UHFFFAOYSA-N	159.572	1.037	0	50	ADAA	
CCN1CCC([C@@H](C)N)CC1	37208390	AAVFYQULCROZCP-MRVPVSSYSA-N	156.273	1.066	0	50	ADAA	
CO[C@@H]1C=CC(C)(C)C1	43198800	JKEQCXMNSGEDJQ-SSDOTTSWSA-N	126.199	1.988	0	50	ADAA	
CCOC(=O)c1cc(Cl)ncn1	71864392	DSNWMSGZYSQPTE-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
COC(=O)c1csc(C(C)=O)n1	82392868	NKGHYFIJEUOADI-UHFFFAOYSA-N	185.204	1.132	0	50	ADAA	
CCc1ccnc(CC)n1	90415713	LOACNDPOIZYNHB-UHFFFAOYSA-N	136.198	1.601	0	50	ADAA	
OCCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2O	100815428	UBVQITFYXRWAKS-YJDKOSLUSA-N	196.290	1.556	0	50	ADAA	
CC(=O)c1nc(Cl)ncc1F	146810669	IJOIGOJNSAMUQL-UHFFFAOYSA-N	174.562	1.472	0	50	ADAA	
O=c1[nH]ccc2cnc(Cl)cc12	238555775	LWBOYUZYAWEGJL-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	
COCOCc1cccc(O)c1	261493872	LCHKVYUOYXMVRM-UHFFFAOYSA-N	168.192	1.513	0	50	ADAA	
Cc1c(CO)cnn1-c1ccccc1	158818	JTNWKZVHKLAHTN-UHFFFAOYSA-N	188.230	1.673	0	50	ADAA	in-vitro
COc1cc(CO)cc(Cl)c1O	410300	VQEZBFOBPUKDGM-UHFFFAOYSA-N	188.610	1.547	0	50	ADAA	in-vitro
Cc1ccc(/C=C/C(N)=O)cc1	580674	JSFIMWWDJRWMHJ-VOTSOKGWSA-N	161.204	1.494	0	50	ADAA	
Nc1ccc(N)c(C(F)(F)F)c1	1233396	ZQQOGBKIFPCFMJ-UHFFFAOYSA-N	176.141	1.870	0	50	ADAA	in-vitro
CCCCOC(=O)[C@H]1CCCC1=O	2044192	QYSLBQOEWQZYPF-QMMMGPOBSA-N	184.235	1.699	0	50	ADAA	in-vitro
O=C1CCc2sccc21	2345435	KOBLGOHFGYWCRC-UHFFFAOYSA-N	138.191	1.877	0	50	ADAA	
CC(=O)CC(=O)OCC(C)C	2522787	ZYXNLVMBIHVDRH-UHFFFAOYSA-N	158.197	1.165	0	50	ADAA	endogenous,in-man
CCc1cnc(Cl)nc1	2569912	BGLLZQRUXJGTAD-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	
CCc1cc(C)cn2ccc[n+]12	4789688	RDLSOBCLSQBBTD-UHFFFAOYSA-N	161.228	1.396	0	50	ADAA	
CC1=NNC(=O)Cc2ccccc21	5306547	VPPDJMNMEMQRPU-UHFFFAOYSA-N	174.203	1.083	0	50	ADAA	
Nc1[nH]ncc1-c1cccnc1	6733666	XFTJTKIDLRCJBT-UHFFFAOYSA-N	160.180	1.054	0	50	ADAA	
Cn1cc(-c2ccc(N)cc2)cn1	33428465	GZFXGMBBEHIBBH-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
CCN(CC)[C@H](C)CC(=O)O	35751200	CIXVSNIDDROFGR-SSDOTTSWSA-N	159.229	1.191	0	50	ADAA	
C[C@H]1CCCC[C@H]1CN	37245885	YNCOJHDAHDQVOG-YUMQZZPRSA-N	127.231	1.771	0	50	ADAA	in-vitro
CCC[C@](C)(O)C(C)=O	38809865	ZTYFXEDMOYUTCM-ZETCQYMHSA-N	130.187	1.127	0	50	ADAA	
Clc1cnc2ncccc2n1	40448749	SZRDXDOFCABQPA-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
CCOC(=O)CO[C@@H]1CCCCO1	44124897	GZVWKAGBBACFPD-SECBINFHSA-N	188.223	1.093	0	50	ADAA	
Cn1cccc1-c1cc(C(=O)O)no1	71980943	BRRLYKWPVBTLOR-UHFFFAOYSA-N	192.174	1.378	0	50	ADAA	in-vitro
CC(=O)c1cccc(O)c1F	75926786	DHQLBLUQZYGIAG-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
Cc1n[nH]c2ccc(Cl)nc12	89219965	FQKVEOICHOSVAB-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
Nc1cc2c(cc1Cl)CNCC2	91301614	BDDFKXZDDQGDSD-UHFFFAOYSA-N	182.654	1.568	0	50	ADAA	in-vitro
C[C@@H]1C(=O)NN=C1c1ccccc1	101370080	LGTHDEQOOGHEIX-ZETCQYMHSA-N	174.203	1.157	0	50	ADAA	
CC(C)(C)CC[C@@H](CCN)C(=O)O	134231103	DMIULEXXWIUZKO-QMMMGPOBSA-N	187.283	1.862	0	50	ADAA	
CC(C)(C)[C@H]1CCC(=O)NC1	138312953	LANVXPAJQOJQFF-ZETCQYMHSA-N	155.241	1.559	0	50	ADAA	in-vitro
O=C1O[C@H]2[C@H]3C=C[C@@H]4[C@H]2[C@@H]4C=C[C@@H]13	247798894	DUPDQHSDJZXWRB-UFMRAMJRSA-N	174.199	1.146	0	50	ADAA	
C[C@H](N)CCC(F)F	584880114	YVNHIYAIJLYZRJ-BYPYZUCNSA-N	123.146	1.379	0	50	ADAA	
CC[C@H](C)CCN1CC[C@H](C(N)=O)C1	585117380	ZVNOMUHNUSKKQS-UWVGGRQHSA-N	198.310	1.230	0	50	ADAA	
Cc1cnc([C@H](O)C(F)(F)F)o1	1554770425	NTSLSUYMHREDSC-BYPYZUCNSA-N	181.113	1.579	0	50	ADAA	
N[C@@H](CC(=O)O)c1ccccc1Cl	169787	NXXFYRJVRISCCP-QMMMGPOBSA-N	199.637	1.815	0	50	ADAA	in-vitro
CCN(CC)c1ccc(C=O)o1	248321	CSLVNCXGGVYESC-UHFFFAOYSA-N	167.208	1.938	0	50	ADAA	in-vitro
COc1ccc2[nH]c(=O)oc2c1	403022	MKMCJLMBVKHUMS-UHFFFAOYSA-N	165.148	1.130	0	50	ADAA	endogenous,in-man
C[C@H](Cc1ccccc1)C(=O)N(C)C	409774	IAAIMIULTLQXBS-SNVBAGLBSA-N	191.274	1.953	0	50	ADAA	
Nc1ccsc1CCCC(=O)O	434564	XORBTNKJGCHZCY-UHFFFAOYSA-N	185.248	1.738	0	50	ADAA	
C[C@H]1COC(C)(C)O1	1562141	ALTFLAPROMVXNX-YFKPBYRVSA-N	116.160	1.158	0	50	ADAA	endogenous,in-man
CSc1nc(Cl)nc(Cl)n1	2019500	MWPZLWRHHPWTFS-UHFFFAOYSA-N	196.062	1.900	0	50	ADAA	
CCOC(=O)Cn1cc(Cl)cn1	2584927	HNUZWWGBTUHKBR-UHFFFAOYSA-N	188.614	1.100	0	50	ADAA	
O=C(O)c1cc(-c2cccs2)[nH]n1	3880850	DUDBNCNNJMOLCC-UHFFFAOYSA-N	194.215	1.836	0	50	ADAA	in-vitro
CN(C)CC[S@@](=O)c1ccccc1	4466604	COUGFVDUWCWUJI-ZDUSSCGKSA-N	197.303	1.356	0	50	ADAA	
Nc1ncc(Br)s1	4624087	ARHCLXWELPFVFQ-UHFFFAOYSA-N	179.042	1.488	0	50	ADAA	in-vitro
COc1ccc(NC(=N)N)cc1	4772989	VGFALHATLLBXIT-UHFFFAOYSA-N	165.196	1.001	0	50	ADAA	in-vitro
CC(C)C1OCCCO1	4800624	JUTVXESYHPHLKJ-UHFFFAOYSA-N	130.187	1.405	0	50	ADAA	
C[C@H](N)c1cc(F)cc(F)c1	8698301	XTIXPIMMHGCRJD-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
Cc1cccc2[nH]c([C@H](C)O)nc12	11735017	GTSGFORZWHBFHR-ZETCQYMHSA-N	176.219	1.925	0	50	ADAA	in-vitro
COc1ccc(CC(=O)O)c(F)c1	14628856	WGODSCYEKWDSAV-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
CCc1ccc(C=O)nc1	19090982	PPUYLXOFOVDYKU-UHFFFAOYSA-N	135.166	1.457	0	50	ADAA	in-vitro
CCc1cccc(OC2CNC2)c1	19091813	XVCVJCHQPWGDCY-UHFFFAOYSA-N	177.247	1.600	0	50	ADAA	in-vitro
CNCC1CCC1	26510794	DFDDLFCSYLTQBP-UHFFFAOYSA-N	99.177	1.006	0	50	ADAA	in-vitro
CNc1ccc(N2CCOCC2)cc1	34742762	LCPCCZIHDCGBGU-UHFFFAOYSA-N	192.262	1.565	0	50	ADAA	in-vitro
CC(=O)Cn1cnc2ccccc21	34979991	LKIVJBZMVMCCCL-UHFFFAOYSA-N	174.203	1.625	0	50	ADAA	in-vitro
Nc1ccc(Br)nc1N	38540940	LWXOPWFJTFAZRO-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
Cc1cc(O)cc(C=O)c1	39203106	BTLHCFVCIGAAPF-UHFFFAOYSA-N	136.150	1.513	0	50	ADAA	
CCCC[C@H](CN)C(=O)OCC	44195717	WAOJEHBDRPGNNT-MRVPVSSYSA-N	173.256	1.315	0	50	ADAA	
Fc1cccc(N2C[C@@H]3C[C@H]2CN3)c1	58487279	NLGZBEQXRSLWNZ-ONGXEEELSA-N	192.237	1.376	0	50	ADAA	
CN1c2ccccc2[C@@H](O)C1(C)C	71773212	FVRJTKGEULCVLR-SNVBAGLBSA-N	177.247	1.948	0	50	ADAA	
C/C1=C/C/C=C\C=C/[C@H]2NC(=O)[C@@H]12	71785469	JBRNCZNAWJEWOA-NZBFJXPSSA-N	175.231	1.563	0	50	ADAA	
CC[C@]1(F)CCNC1	107114439	ZGRJHMKJQXTZME-LURJTMIESA-N	117.167	1.098	0	50	ADAA	
COc1ccn2nc(Cl)nc2c1	107129975	KYIYZVZXQHZZJJ-UHFFFAOYSA-N	183.598	1.391	0	50	ADAA	
COC(=O)[C@]1(C)CCCCCN1	196133332	PKCYTZWZCRORJV-VIFPVBQESA-N	171.240	1.082	0	50	ADAA	
CN(C)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2	250355997	ZXBMEFIUAKSVST-LPEHRKFASA-N	181.279	1.901	0	50	ADAA	
Cc1nc(-c2ccc(O)c(F)c2)no1	335842554	XJKGBORWMCVEMF-UHFFFAOYSA-N	194.165	1.890	0	50	ADAA	
Cc1ccc(C2=NNC(=O)CC2)cc1	58290	JPAYUPFRSQJUOX-UHFFFAOYSA-N	188.230	1.609	0	50	ADAA	
Nc1ccn(-c2ccccc2)n1	68824	BQQFSUKXGGGGLV-UHFFFAOYSA-N	159.192	1.455	0	50	ADAA	in-vitro
CCOC(=O)c1csc(C)n1	120878	QWWPUBQHZFHZSF-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
COc1nccnc1C(C)C	156526	NTOPKICPEQUPPH-UHFFFAOYSA-N	152.197	1.609	0	50	ADAA	endogenous,in-man
CC(C)(C)S(=O)(=O)c1ccncc1	185216	QJHSREVISWYOJS-UHFFFAOYSA-N	199.275	1.654	0	50	ADAA	
CC[C@@H](C)[C@@H](CC)C(N)=O	1664877	QRCJOCOSPZMDJY-RNFRBKRXSA-N	143.230	1.544	0	50	ADAA	investigational
OCCCCCCCCCO	1686934	ALVZNPYWJMLXKV-UHFFFAOYSA-N	160.257	1.702	0	50	ADAA	
CC[C@H](N)C1CC1	3739088	OXXSMQHKMPTBAR-LURJTMIESA-N	99.177	1.134	0	50	ADAA	in-vitro
N[C@@H](C(=O)O)c1cccc(Cl)c1	4203229	MGOUENCSVMAGSE-SSDOTTSWSA-N	185.610	1.424	0	50	ADAA	biogenic,in-vivo
CCNc1ccccc1N	5139781	FRPAGJPHUNNVLJ-UHFFFAOYSA-N	136.198	1.701	0	50	ADAA	
Cc1ccc(C=O)c(Cl)n1	8698226	SXDBLLSINHOGPK-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	in-vitro
C[C@@H](Oc1ccc(F)cc1)C(N)=O	12138008	BJYWRJHZUGUFME-ZCFIWIBFSA-N	183.182	1.078	0	50	ADAA	
CNCc1ccc(Cl)nc1	12769369	XALCOJXGWJXWBL-UHFFFAOYSA-N	156.616	1.454	0	50	ADAA	in-vitro
COC(=O)c1ccnc2[nH]ccc12	14401087	XOGBBTNEIKWLPQ-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Cc1cccc2c1NCC2	19948011	WHPDSANSNOUOLZ-UHFFFAOYSA-N	133.194	1.963	0	50	ADAA	in-vitro
OCc1ccc2nccnc2c1	30677878	PNAADFVYDHLFHT-UHFFFAOYSA-N	160.176	1.122	0	50	ADAA	in-vitro
N[C@@H]1C[C@@H]1c1ccc(F)cc1F	37381463	VGOOBWCLQZIMCR-VXNVDRBHSA-N	169.174	1.779	0	50	ADAA	
CN1C(=O)[C@]2(C)C=CC=C[C@]12C	45027739	XOHPBTCFDIRFID-UWVGGRQHSA-N	163.220	1.349	0	50	ADAA	
COC(=O)[C@H]1CCCN1CC1CC1	50050766	FCMAUENYMFNXBR-SECBINFHSA-N	183.251	1.034	0	50	ADAA	
FC(F)(F)Cl	59682964	AFYPFACVUDMOHA-UHFFFAOYSA-N	104.458	1.745	0	50	ADAA	
Oc1cc(Br)ncc1F	72265983	FMIJSVNNAUFAAC-UHFFFAOYSA-N	191.987	1.689	0	50	ADAA	in-vitro
COc1cc(N)cc2c1OCCO2	75570441	CHMDOXNQIAUCIE-UHFFFAOYSA-N	181.191	1.049	0	50	ADAA	
COc1cc(C=O)cnc1Cl	95761294	SIUZYEAMJQXUQU-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
CC1(C)COc2cc(N)ccc21	113851602	QKSNTBXQNBJMNU-UHFFFAOYSA-N	163.220	1.939	0	50	ADAA	in-vitro
N=C(NO)c1ccc(Cl)cc1F	144561279	XDMMDVFFSUHAMV-UHFFFAOYSA-N	188.589	1.783	0	50	ADAA	
O=C(O)C1([C@H]2CCCO2)CC1	219234959	PKEBYMZDMLQXAP-ZCFIWIBFSA-N	156.181	1.030	0	50	ADAA	
O=C(O)c1ccc2ncc(O)cc2c1	226163967	YIJCKQVORNAAOU-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	in-vitro
COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@H]1C	257359247	ZFTBABDQSARKFJ-QMSLJYSESA-N	184.235	1.411	0	50	ADAA	
O=C(O)C[C@@H](C(F)F)n1ccnc1	685944349	JLQNYZVOGFPUEQ-YFKPBYRVSA-N	190.149	1.164	0	50	ADAA	
Cc1ccccc1NC(=S)NN	164194	QCMQZMITIOLXFZ-UHFFFAOYSA-N	181.264	1.155	0	50	ADAA	in-vitro
Nc1nnc(-c2ccncc2)s1	193395	KTWDTPBHCWJWGJ-UHFFFAOYSA-N	178.220	1.182	0	50	ADAA	
CN(C)c1cc(N)c2c(n1)CCC2	333863	HXLDQWPXDLGJSI-UHFFFAOYSA-N	177.251	1.219	0	50	ADAA	
Cc1cc(O)nnc1Cl	337144	UGDOVAWXAHZLEV-UHFFFAOYSA-N	144.561	1.144	0	50	ADAA	in-vitro
CCOC(=O)C1(O)CCCCC1	1683516	LVGBBZRMRVLEFH-UHFFFAOYSA-N	172.224	1.245	0	50	ADAA	in-vitro
COc1ccc(N)cc1NC(C)=O	1699691	NHHJPLIBPNEMHJ-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	in-vitro
c1ccc2oc(C3=NCCN3)cc2c1	2567727	YTJOHEUHUVBKSB-UHFFFAOYSA-N	186.214	1.783	0	50	ADAA	in-vivo
O=C(O)[C@@]1(Cc2ccco2)CCCN1	4241268	UZSKEZVGMIUIDY-JTQLQIEISA-N	195.218	1.029	0	50	ADAA	
CCCNc1ncnc(Cl)c1N	4243246	GYPKKOOUKYMZRZ-UHFFFAOYSA-N	186.646	1.534	0	50	ADAA	in-vitro
Oc1ccccc1	5133329	ISWSIDIOOBJBQZ-UHFFFAOYSA-N	94.113	1.392	0	50	ADAA	endogenous,fda
COc1cc(F)c(F)cc1C=O	12359239	ZCLXUHQRYFUSLE-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CCNC(=O)c1cc(Cl)ccn1	14983350	KBQBJOVQVQXLPO-UHFFFAOYSA-N	184.626	1.485	0	50	ADAA	in-vitro
Nc1cccc(CN2CCOCC2)c1	19400830	IHHKTIKNEDOMIK-UHFFFAOYSA-N	192.262	1.101	0	50	ADAA	in-vitro
Oc1ccc(C(F)(F)F)nn1	26441238	JREBKHOGWUWIOB-UHFFFAOYSA-N	164.086	1.201	0	50	ADAA	in-vitro
CNCc1cccc2c1OCO2	36167347	SBRKQMIPPKZACL-UHFFFAOYSA-N	165.192	1.135	0	50	ADAA	
Cn1cnc(C(F)(F)F)c1	38861931	LYFNAJACLPGPIK-UHFFFAOYSA-N	150.103	1.439	0	50	ADAA	
O=C1CCOc2ccccc2C1	39249577	MFXIYXBEEPNZRP-UHFFFAOYSA-N	162.188	1.581	0	50	ADAA	
O=C(O)c1c(F)ccnc1Cl	72233118	GXDFQGOVWALHAS-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	
Nc1cccc2c1CC[C@@H](O)C2	96026953	SFVXYZUYGCHSCQ-MRVPVSSYSA-N	163.220	1.118	0	50	ADAA	
NC[C@H]1C[C@H]2CC[C@H]1C2	100076938	HWMZHVLJBQTGOL-BIIVOSGPSA-N	125.215	1.381	0	50	ADAA	in-vitro
O=C(O)c1cccc2cc(O)cnc12	113673473	HOVFZWMFCBLANH-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
O=C(O)CCC[C@@H]1CCCNC1	140434588	RBJVQDOHWFFKIA-MRVPVSSYSA-N	171.240	1.241	0	50	ADAA	
C[C@@H]1CCC[C@@H]([C@@H](N)C(=O)O)C1	140538184	JXKLPTPNYNKUDP-BWZBUEFSSA-N	171.240	1.225	0	50	ADAA	in-vitro
COc1nc(C)cc(C)c1C=O	144660366	JHPWMFJRFGXWDT-UHFFFAOYSA-N	165.192	1.520	0	50	ADAA	
CC(F)(F)C1(C(=O)O)CC1	211848353	AXZPPINNVGZENV-UHFFFAOYSA-N	150.124	1.506	0	50	ADAA	
CCOC(=O)[C@@H]1O[C@@]12CCC[C@@H](C)C2	227528801	HSSYKKITNXXOMP-WCABBAIRSA-N	198.262	1.897	0	50	ADAA	
Nc1nc(C[C@H]2CCOC2)cs1	307551691	ZHEPGPFOXCJTKY-ZCFIWIBFSA-N	184.264	1.304	0	50	ADAA	
CCC(CC)C[C@H]1CCN[C@H]1C(=O)O	388654076	AUYXPDTZUHULRC-NXEZZACHSA-N	199.294	1.875	0	50	ADAA	
C[C@H](N)[C@@H]1COc2cc(F)ccc2C1	675064161	WTTJRDXOGVHYAG-CBAPKCEASA-N	195.237	1.724	0	50	ADAA	
Cc1scc2c(O)ncnc12	1857783956	VFXOACHPWUHLTD-UHFFFAOYSA-N	166.205	1.705	0	50	ADAA	
O=Cc1coc2ccccc2c1=O	57727	FSMYWBQIMDSGQP-UHFFFAOYSA-N	174.155	1.606	0	50	ADAA	biogenic,in-vitro
CC(=O)N(CC(=O)O)c1ccccc1	333112	SHXTZVXDUILKNY-UHFFFAOYSA-N	193.202	1.124	0	50	ADAA	
O=C(O)c1ccc(Cl)o1	400042	NNTBDUTXMIMRKK-UHFFFAOYSA-N	146.529	1.631	0	50	ADAA	in-vitro
C[C@]1(C(=O)O)O[C@@H]1c1ccccc1	1733939	UPEAOFCHTFWNFG-SCZZXKLOSA-N	178.187	1.601	0	50	ADAA	in-vitro
CCCCN1CCCC1	1845714	JSHASCFKOSDFHY-UHFFFAOYSA-N	127.231	1.882	0	50	ADAA	in-vitro
Cc1cccc(CCO)c1	1995128	KWHVBVJDKLSOTB-UHFFFAOYSA-N	136.194	1.530	0	50	ADAA	in-vitro
NNc1c(F)c(F)c(F)c(F)c1F	2022416	BYCUWCJUPSUFBX-UHFFFAOYSA-N	198.094	1.668	0	50	ADAA	in-vitro
NNc1c(F)cccc1F	2243111	IPCPEQXQGSGYCE-UHFFFAOYSA-N	144.124	1.250	0	50	ADAA	in-vitro
CC(=O)c1n[nH]c(C(C)=O)c1C	2519567	PRDZVPWWOLOCOM-UHFFFAOYSA-N	166.180	1.123	0	50	ADAA	
Clc1cccc(N2CCNCC2)n1	3016267	KQFRTJUIRPBBAB-UHFFFAOYSA-N	197.669	1.145	0	50	ADAA	in-vitro
C[C@@H]1CC=NN1C(=O)c1cccnc1	3778055	KKMMIKKVFRCZBO-MRVPVSSYSA-N	189.218	1.302	0	50	ADAA	
Nc1ccc(F)c(Cl)c1C(=O)O	3844208	FXHGYJZVTVDARS-UHFFFAOYSA-N	189.573	1.760	0	50	ADAA	in-vitro
COC(=O)[C@@H](C(C)=O)C(C)C	4239994	DWMUXGFADNZQQV-SSDOTTSWSA-N	158.197	1.021	0	50	ADAA	
c1cnc2c(c1)NCCC2	9738327	OALXTMWCXNPUKJ-UHFFFAOYSA-N	134.182	1.440	0	50	ADAA	in-vitro
O=Cc1scnc1Cl	14982499	GJTWEAFBOIYNLZ-UHFFFAOYSA-N	147.586	1.609	0	50	ADAA	in-vitro
C[C@@H](CN)N(C)c1ccccc1	19092268	MTGWEQNAYMYQLM-VIFPVBQESA-N	164.252	1.470	0	50	ADAA	in-vitro
CNCCc1ccccc1F	20047588	VGGRQNLAMNVBOA-UHFFFAOYSA-N	153.200	1.588	0	50	ADAA	in-vitro
Cc1ccc(Cl)c(OCCN)c1	30834351	LPGCKEGMJIEKJH-UHFFFAOYSA-N	185.654	1.986	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)CC1(F)F	34347221	HLFLYOQLHYYNLT-BYPYZUCNSA-N	136.097	1.116	0	50	ADAA	in-vitro
COC(Cc1ccc(F)cc1)OC	34371061	ICDKNFHCKJLHMN-UHFFFAOYSA-N	184.210	1.987	0	50	ADAA	in-vitro
CCCC[C@H](CC(C)=O)C(=O)O	38890130	UAXYZEFHBYNQTB-MRVPVSSYSA-N	172.224	1.857	0	50	ADAA	
CC(C)c1cccc(C(=O)O)n1	39058461	KDGOODJXLHNGMS-UHFFFAOYSA-N	165.192	1.903	0	50	ADAA	in-vitro
O=C1CCCc2cccnc2N1	39223622	NUXQSZIQIJHKCX-UHFFFAOYSA-N	162.192	1.356	0	50	ADAA	
CC(C)(C)NCCCCO	39235879	NJHLILWJNXPORW-UHFFFAOYSA-N	145.246	1.147	0	50	ADAA	
Nc1nc(Cl)cc(NC2CC2)n1	40457263	AGDMMBNYUDVARJ-UHFFFAOYSA-N	184.630	1.287	0	50	ADAA	in-vitro
COc1ccc2c(CO)n[nH]c2c1	44700006	JKCMKIQPUNIMRC-UHFFFAOYSA-N	178.191	1.064	0	50	ADAA	in-vitro
CCCCCC(=O)N(C)OC	47219235	SQJBFKIBKZWTHE-UHFFFAOYSA-N	159.229	1.587	0	50	ADAA	in-vitro
COc1ccc2c(c1)COCC2=O	49588547	BPLNVFZLTMUAEI-UHFFFAOYSA-N	178.187	1.408	0	50	ADAA	in-vitro
N#CNc1ncc2c(n1)CCCC2	71376302	CXWNEZRQOGBDEF-UHFFFAOYSA-N	174.207	1.248	0	50	ADAA	
COc1ccc(C2(N)CC(O)C2)cc1	71654939	TYBCCVMYRJUCOA-UHFFFAOYSA-N	193.246	1.004	0	50	ADAA	
Cc1nc2c(N)cccn2c1C	82850310	RTUABNJRTRJMMS-UHFFFAOYSA-N	161.208	1.533	0	50	ADAA	
N[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(=O)O)(C3)C2	100052576	ZBPOKYGSYKBAAW-YDRMRZIKSA-N	195.262	1.369	0	50	ADAA	
CC[C@H]1C(=O)NN=C1c1ccccc1	101041291	RGSHEIWREAOYDZ-SECBINFHSA-N	188.230	1.547	0	50	ADAA	
C=CC(=O)NC[C@H]1CC(C)(C)CO1	717307094	SFPRCVCEUCPNCB-MRVPVSSYSA-N	183.251	1.104	0	50	ADAA	
CC[C@H](C)NC(=O)[C@H](C)n1cccc1	888104659	INFPIIHBTMXQRP-UWVGGRQHSA-N	194.278	1.964	0	50	ADAA	
CN1C(=O)c2ccccc2[S@]1(=N)=O	1857779478	XXZOIRQTIIWZRI-CYBMUJFWSA-N	196.231	1.093	0	50	ADAA	
Cc1cccc(N2CCNCC2)c1C	66069	LIKXJDINUMWKQA-UHFFFAOYSA-N	190.290	1.713	0	50	ADAA	in-vitro
c1cncc(CNCc2ccco2)c1	158749	MZMZQNAMCDNTOE-UHFFFAOYSA-N	188.230	1.964	0	50	ADAA	in-vitro
O=Cc1cnc2ccccc2n1	241385	UJEHWLFUEQHEEZ-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	in-vitro
Nc1cncc(Br)c1	331807	MDQXGHBCDCOOSM-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
Nc1c(F)c(F)cc(F)c1F	388050	SPSWJTZNOXMMMV-UHFFFAOYSA-N	165.089	1.825	0	50	ADAA	in-vitro
C[C@H](O)CC(=O)OC(C)(C)C	388766	PKPVFILAHLKSNJ-LURJTMIESA-N	160.213	1.099	0	50	ADAA	in-vitro
Cc1cc(N)c(C)cc1N	389587	BWAPJIHJXDYDPW-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	in-vitro
Cn1cnc2cc(Cl)ccc2c1=O	392362	YFXSFYHESBVHQR-UHFFFAOYSA-N	194.621	1.587	0	50	ADAA	in-vitro
CCOC(=O)C(Cl)(Cl)Cl	1648254	SJMLNDPIJZBEKY-UHFFFAOYSA-N	191.441	1.920	0	50	ADAA	
CCOc1ccc(OCC(=O)O)cc1	1673032	NSVKLONIKJVUPZ-UHFFFAOYSA-N	196.202	1.549	0	50	ADAA	in-vitro
CCOc1cccc(C=O)c1O	1720165	OFQBYHLLIJGMNP-UHFFFAOYSA-N	166.176	1.603	0	50	ADAA	
CSc1ncc(Cl)c(O)n1	8469245	UXTNYZWGVQQIEW-UHFFFAOYSA-N	176.628	1.558	0	50	ADAA	
C[C@H](O)[C@@H]1C[C@@H](CC(=O)O)C1(C)C	16925144	JYNRDUMRXYBIKG-FXQIFTODSA-N	186.251	1.504	0	50	ADAA	
C[C@H]1C[C@@H](C)CN(CCCCO)C1	19091202	LICXUVQWKVAKPC-PHIMTYICSA-N	185.311	1.737	0	50	ADAA	in-vitro
COCc1ccc(C(=O)OC)cc1	26516029	SSICQFZFHOPSCI-UHFFFAOYSA-N	180.203	1.620	0	50	ADAA	in-vitro
O=c1[nH]cnc2c(Cl)cccc12	26894419	JWLJDRWZFALRKE-UHFFFAOYSA-N	180.594	1.577	0	50	ADAA	in-vitro
CCOC(=O)c1nccnc1Cl	32296449	AZNJBCHPEMMGOL-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
Nc1ccccc1OCCCO	36925292	HLAYFCOBZAWOII-UHFFFAOYSA-N	167.208	1.030	0	50	ADAA	
CN[C@H](C)CNC(=O)OC(C)(C)C	39091088	FIOWXOCWQZXDSB-SSDOTTSWSA-N	188.271	1.119	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](C)SC	43618605	OBOGJNGOEGQVPL-ZCFIWIBFSA-N	162.254	1.691	0	50	ADAA	endogenous,in-man
CCC(=O)[C@]1(CC)CCCO1	43762878	SNNDUQWNZWKONI-VIFPVBQESA-N	156.225	1.925	0	50	ADAA	
Cc1ccc([C@@H]2CCC(=O)NC2)cc1	58520949	BBGFKPFHCUFMOW-LLVKDONJSA-N	189.258	1.989	0	50	ADAA	
C[C@@H]1C(=O)[C@H]2CC(C)(C)[C@H]1C[C@@H]2O	104302218	XVRPPAWRZLGDHQ-JBDRJPRFSA-N	182.263	1.619	0	50	ADAA	
Nc1ncc(C(F)(F)F)cc1CO	238678534	XUFKZSJMUQYOOT-UHFFFAOYSA-N	192.140	1.175	0	50	ADAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NN	252108798	HLKZZFZTIUYUKX-JIGDXULJSA-N	142.246	1.274	0	50	ADAA	
CC(C)OC1(C(=O)O)CCC1	259103449	DWJSFQKWPSTEJW-UHFFFAOYSA-N	158.197	1.419	0	50	ADAA	
Cc1cnnc(N2CCC[C@H](F)C2)c1	893675898	HBDJBNIWFSSHGB-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
COC1(C(F)(F)CN)CCCCC1	1535543562	BPPQFYGRAUTQLK-UHFFFAOYSA-N	193.237	1.930	0	50	ADAA	
CC(=O)Oc1ccccc1C(=O)O	53	BSYNRYMUTXBXSQ-UHFFFAOYSA-N	180.159	1.310	0	50	ADAA	biogenic,fda
CC(=O)c1cc(C(C)=O)c(O)cc1O	157769	GEYCQLIOGQPPFM-UHFFFAOYSA-N	194.186	1.503	0	50	ADAA	in-vitro
O=C(O)c1cc(F)c(F)cc1F	164626	AKAMNXFLKYKFOJ-UHFFFAOYSA-N	176.093	1.802	0	50	ADAA	in-vitro
CC1=CS(=O)(=O)c2ccc(F)cc21	339103	PXHXTMVDNVEOFK-UHFFFAOYSA-N	198.218	1.974	0	50	ADAA	
O=C(Cn1cccn1)c1ccccc1	393060	URKAPRSDRFNYCG-UHFFFAOYSA-N	186.214	1.766	0	50	ADAA	
C[C@H]1CCN[C@H](C)C1	1648180	QOZOFODNIBQPGN-NKWVEPMBSA-N	113.204	1.394	0	50	ADAA	in-vitro
CC(=O)c1cc2c(cc1C)OCO2	1704071	KAVOCUHQVRBQAL-UHFFFAOYSA-N	178.187	1.926	0	50	ADAA	
COC(=O)c1ccnc(Cl)c1F	2539937	ZVEGSWOSYWFZOR-UHFFFAOYSA-N	189.573	1.661	0	50	ADAA	in-vitro
CCSCc1nnc(N)s1	4234713	QBAJDWJXIZXHEH-UHFFFAOYSA-N	175.282	1.373	0	50	ADAA	
NCCCN1CCc2ccccc21	6718984	NRUUORGEWIRLJT-UHFFFAOYSA-N	176.263	1.398	0	50	ADAA	in-vitro
CCSc1nnc(N)s1	17744349	VWRHSNKTSSIMGE-UHFFFAOYSA-N	161.255	1.232	0	50	ADAA	in-vitro
Cn1nc(-c2ccccn2)cc1N	19090297	KUVAOFOJAQWKJR-UHFFFAOYSA-N	174.207	1.064	0	50	ADAA	in-vitro
CC(C)[C@@H](C)NC1CC1	20282038	NMZNLAPAPRESJL-SSDOTTSWSA-N	127.231	1.783	0	50	ADAA	in-vitro
O=c1[nH]ccc2ccoc12	30678632	SHSNAKRNZGOTJL-UHFFFAOYSA-N	135.122	1.121	0	50	ADAA	
N#CNc1nccc(-c2cccnc2)n1	31818552	RKGOMPZSJASAQE-UHFFFAOYSA-N	197.201	1.432	0	50	ADAA	
Cc1ccc2c(CO)c[nH]c2c1	34977603	LWIRGUFIWRNCBP-UHFFFAOYSA-N	161.204	1.969	0	50	ADAA	
c1ccc(COC[C@@H]2CCN2)cc1	42784305	IMXORLHSVQERNS-NSHDSACASA-N	177.247	1.565	0	50	ADAA	
COC(=O)c1ccc(F)nc1F	43224396	FTFGRVXYRDOUJN-UHFFFAOYSA-N	173.118	1.146	0	50	ADAA	in-vitro
O=Cc1cc(F)ccn1	47212202	WRKFEQUUQYBTPF-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	
CCc1ccc(CC(=O)NC)cc1	71375883	DNQKRBFXWKUFLX-UHFFFAOYSA-N	177.247	1.538	0	50	ADAA	
CN1C(=O)CCC12CCCCC2	71769494	KDDZDQHRZOMGJU-UHFFFAOYSA-N	167.252	1.942	0	50	ADAA	
Nc1nnsc1-c1ccccc1	114061028	JUOLCCPPLUYATM-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	
CC(=O)OC[C@H]1[C@H]2C=CC[C@H]1C=C2	216333399	XNYZUMRJIKWRIE-DCAQKATOSA-N	178.231	1.928	0	50	ADAA	
CC(C)(C)OC(=O)n1ccccc1=O	224937787	RKUVHEXFZZRQRR-UHFFFAOYSA-N	195.218	1.632	0	50	ADAA	
N[C@@]1(c2ccccc2)CC1(F)F	225989110	SYPCEZRLDFBAIM-MRVPVSSYSA-N	169.174	1.880	0	50	ADAA	
CC[C@H](C)[C@@H](CO)OC	238852414	FWBDMHGUNVQYON-NKWVEPMBSA-N	132.203	1.040	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@H]2[C@H]1O	260194176	TVGCUGDKKSUOOU-SGIHWFKDSA-N	198.262	1.648	0	50	ADAA	
CCN(Cc1nncs1)C1CC1	585133850	XPOQUWXPBJPRPU-UHFFFAOYSA-N	183.280	1.522	0	50	ADAA	
CCNCc1c(F)cncc1F	685946324	PEVIOTONBVVTNI-UHFFFAOYSA-N	172.178	1.469	0	50	ADAA	
C=CC(=O)N1C[C@H]2CSC[C@@H](C2)C1	885873098	GWXOSHXMHVNBMB-IUCAKERBSA-N	197.303	1.384	0	50	ADAA	
N[C@@H](C1CCC1)C1(O)CCCC1	958528710	ZSXHMOJYFCKADS-VIFPVBQESA-N	169.268	1.419	0	50	ADAA	
C=CC(=O)N[C@H](C)Cc1cccn1C	1776007280	NPIAAGZFUMJOOH-SECBINFHSA-N	192.262	1.258	0	50	ADAA	
Cc1c(O)ccc2c1OCC2=O	1583376	LXIBNARWIWVYBK-UHFFFAOYSA-N	164.160	1.276	0	50	ADAA	in-vitro
COC(=O)CCOCc1ccccc1	1695040	PLLAGNDLRNXFLU-UHFFFAOYSA-N	194.230	1.766	0	50	ADAA	in-vitro
CCC(C)(CC)C(=O)O	2016475	LHJPKLWGGMAUAN-UHFFFAOYSA-N	130.187	1.897	0	50	ADAA	
NNc1ncccc1C(F)(F)F	2379404	TWPMJXZSKBAITM-UHFFFAOYSA-N	177.129	1.386	0	50	ADAA	in-vitro
Cc1ccc(C[C@@H](N)CC(=O)O)cc1	2385825	OCNPVFDANAYUCR-SNVBAGLBSA-N	193.246	1.340	0	50	ADAA	
COc1ccccc1[C@@H](C)O	2504413	DHHGVIOVURMJEA-SSDOTTSWSA-N	152.193	1.749	0	50	ADAA	in-vitro
COc1c(F)cccc1C=O	2526704	UMLOYMZBAUIGKF-UHFFFAOYSA-N	154.140	1.647	0	50	ADAA	in-vitro
CC(C)(C)C(=O)Nc1ccncc1O	4234519	HZNFSZMIMUTCGG-UHFFFAOYSA-N	194.234	1.772	0	50	ADAA	in-vitro
CSc1nc2ccsc2c(=O)[nH]1	5177926	OSEVYTJMMHAQGG-UHFFFAOYSA-N	198.272	1.707	0	50	ADAA	
CCNC(=O)c1cccnc1Cl	8051451	LAGOHZCKMJZGIY-UHFFFAOYSA-N	184.626	1.485	0	50	ADAA	in-vitro
C[C@H](N)c1cn2ccsc2n1	11566940	SQJKYMYHTQVRRZ-YFKPBYRVSA-N	167.237	1.416	0	50	ADAA	
C[C@@H]1C[C@@H](C)CN(CCC(=O)O)C1	11948594	RQIXPCWJVZXUSA-RKDXNWHRSA-N	185.267	1.439	0	50	ADAA	
C[C@H]1CC[C@H](C(C)(C)O)[C@@H](O)C1	13520486	LMXFTMYMHGYJEI-CIUDSAMLSA-N	172.268	1.554	0	50	ADAA	endogenous,in-man
Cc1[nH]c2ccccc2c1C(=N)N	14807609	RTCAMTGNFLFOPJ-UHFFFAOYSA-N	173.219	1.760	0	50	ADAA	in-vitro
COC(=O)c1cc(F)cc(C(=O)O)c1	14984997	SFUQWJIUIYAPDJ-UHFFFAOYSA-N	198.149	1.311	0	50	ADAA	in-vitro
COC(=O)c1cccc(F)c1F	15444589	FMTHVBOWAILEFZ-UHFFFAOYSA-N	172.130	1.751	0	50	ADAA	in-vitro
Cc1nccc(N)c1C	19090389	YHUUZKCUQVILTK-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
Cc1cc(F)ccc1NC(=O)[C@H](C)N	19093269	VWIJYTLNVUJJLI-ZETCQYMHSA-N	196.225	1.420	0	50	ADAA	
Cc1cccc(O)c1F	21300193	QTCQBPOWSWCJLQ-UHFFFAOYSA-N	126.130	1.840	0	50	ADAA	in-vitro
CCOC(=O)CSCCC(C)=O	35017696	YMEGIHDQORYIST-UHFFFAOYSA-N	190.264	1.262	0	50	ADAA	
Cc1cccc(CC(=O)O)n1	35569938	UDZGMJHDNLXBQP-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	in-vitro
N[C@@H]1C[C@H]1c1ccc(F)cc1F	37381460	VGOOBWCLQZIMCR-IONNQARKSA-N	169.174	1.779	0	50	ADAA	
OCCc1scnc1C(F)(F)F	43464421	GUZPWKVCFNUECF-UHFFFAOYSA-N	197.181	1.697	0	50	ADAA	
O=C(O)C1(c2ccncc2)CC1	82046577	UOMKQRSPIYBONY-UHFFFAOYSA-N	163.176	1.198	0	50	ADAA	in-vitro
COc1ccnc(C(=O)O)c1C	97447443	FJMADWMAKBONLU-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	
COC(=O)c1cnc(C)c(F)c1	113151237	ZFIHBTMALUQXAL-UHFFFAOYSA-N	169.155	1.316	0	50	ADAA	
CN(C)C[C@H]1CC[C@@H](N)CC1	149219339	JDYWFZJIINVRGG-KYZUINATSA-N	156.273	1.066	0	50	ADAA	
N[C@H]1COC12CCCCC2	238634685	DITIAPHZFVANLA-ZETCQYMHSA-N	141.214	1.047	0	50	ADAA	
NC(=O)NC[C@@H]1CCCCC1(F)F	307011887	KHRHCUOVPXFXBX-LURJTMIESA-N	192.209	1.480	0	50	ADAA	
NCCN1CCCC2(CC1)CC2	575581108	JTUADLBXCQXPAX-UHFFFAOYSA-N	168.284	1.211	0	50	ADAA	
N[C@@H]1CCCC2(C1)N=N2	1535641104	AGKYRALYDKOUME-RXMQYKEDSA-N	125.175	1.050	0	50	ADAA	
COc1ccccc1/C=C/C(=O)O	149577	FEGVSPGUHMGGBO-VOTSOKGWSA-N	178.187	1.793	0	50	ADAA	biogenic,in-vitro
CC1(c2ccncc2)OCCO1	392936	XWEWXHJXWXEWTN-UHFFFAOYSA-N	165.192	1.301	0	50	ADAA	
CC(C)N1C(=O)c2ccccc2C1=O	397868	VPLDXHDOGVIETL-UHFFFAOYSA-N	189.214	1.691	0	50	ADAA	
NC(=O)c1ccc2cccc(O)c2n1	1510406	SDLPADBAAMHWQB-UHFFFAOYSA-N	188.186	1.039	0	50	ADAA	in-vitro
Cc1ccc2nc(C)c(C=O)n2c1	1527924	LXBYSLXINCYUQH-UHFFFAOYSA-N	174.203	1.764	0	50	ADAA	
O=C1Cc2ccccc2CO1	1530894	ILHLUZUMRJQEAH-UHFFFAOYSA-N	148.161	1.286	0	50	ADAA	in-vitro
C[C@H](CNCc1ccccc1)C(=O)O	1670942	MHNYZRMMCUVHAA-SECBINFHSA-N	193.246	1.497	0	50	ADAA	in-vitro
Cc1cc(C(=O)O)cc(C(=O)O)c1	1672687	PMZBHPUNQNKBOA-UHFFFAOYSA-N	180.159	1.391	0	50	ADAA	in-vitro
CCCNC(=O)c1ccc(N)cc1	1762230	MPSUFQMXTCIJCF-UHFFFAOYSA-N	178.235	1.409	0	50	ADAA	in-vitro
CCOc1nccs1	1850626	NDUWJHRKDYXRAD-UHFFFAOYSA-N	129.184	1.542	0	50	ADAA	endogenous,in-man
COCCNC(C)(C)C	2516967	PUVVITURPSDTOB-UHFFFAOYSA-N	131.219	1.021	0	50	ADAA	in-vitro
OCc1ccc(F)c(F)c1F	2575077	LOZFHOHUIYBNCJ-UHFFFAOYSA-N	162.110	1.596	0	50	ADAA	in-vitro
O=NN1CCC[C@@H]1c1cccnc1	5420993	XKABJYQDMJTNGQ-SECBINFHSA-N	177.207	1.900	0	50	ADAA	biogenic,in-man
COC(=O)[C@H]1CC=CCC1	5997242	IPUNVLFESXFVFH-ZETCQYMHSA-N	140.182	1.516	0	50	ADAA	in-vitro
O=C1CC2(CCCC2)CN1	14007246	JONWDDCKNVVMBS-UHFFFAOYSA-N	139.198	1.067	0	50	ADAA	in-vitro
CN[C@@H](C)c1cccnc1	14807029	RYLMQQMCVLCCOT-ZETCQYMHSA-N	136.198	1.362	0	50	ADAA	in-vitro
CCCC[C@@H]1C[C@@H]1C(=O)O	19093876	LITGHZCLHRJIAM-RQJHMYQMSA-N	142.198	1.897	0	50	ADAA	in-vitro
CCc1cccc(OCCNC)c1	19094346	AUXIFTJSGZNJLJ-UHFFFAOYSA-N	179.263	1.847	0	50	ADAA	in-vitro
O=C(O)COC1CCCC1	19428842	JPUGGGCNNKXYCU-UHFFFAOYSA-N	144.170	1.030	0	50	ADAA	in-vitro
Cc1cccc(C)c1NC(=O)C(=O)O	20185072	JFTAPSBIODPQJN-UHFFFAOYSA-N	193.202	1.327	0	50	ADAA	biogenic,in-vitro
CNC(=O)Cc1ccccc1C	20418449	SPPQKSSJXFFPLY-UHFFFAOYSA-N	163.220	1.284	0	50	ADAA	
COC(=O)c1ccc2c(c1)COC2=O	21982637	DEVJBGUKNZVBFW-UHFFFAOYSA-N	192.170	1.144	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)c(F)c1	28278749	MIKOKYAREMINFF-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCCC(=O)CC1	38265779	HARDIFNYOCNPTL-SSDOTTSWSA-N	170.208	1.309	0	50	ADAA	in-vitro
Brc1nccc2cn[nH]c12	45067963	TZZAHSRLUFTAFW-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
CCC[C@H](CCCOC=O)OC=O	45070148	SBHWWGCHOTWPGV-SECBINFHSA-N	188.223	1.281	0	50	ADAA	
CC[C@H]1CC(=O)CCO1	68591435	XAFWJZRYRSYZKK-ZETCQYMHSA-N	128.171	1.145	0	50	ADAA	in-vitro
COC(=O)c1ccc2ncncc2c1	89157635	FIDDZFIGUIOGRU-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	in-vitro
O=C(O)c1cc(F)c(F)cc1O	98175177	LQPQOESULBOBBB-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	
COc1ccccc1[C@H](N)[C@@H](C)N	149179803	QMRXVLGWTSMWDZ-GMSGAONNSA-N	180.251	1.042	0	50	ADAA	
CN(C)[C@@H]1CNC[C@H]1c1ccccc1	205361450	OVVDJVOZQBFYPR-NWDGAFQWSA-N	190.290	1.304	0	50	ADAA	
c1cn([C@H]2CCNC2)c(C2CC2)n1	212016054	BRHUSGKGEZWYSB-VIFPVBQESA-N	177.251	1.295	0	50	ADAA	
C[C@@H](C[C@@H](O)C(=N)N)CC(C)(C)C	216001425	XKOYRINHYXCTFX-JGVFFNPUSA-N	186.299	1.746	0	50	ADAA	
CC12[C@@H]3C[C@@H]3CC3[C@@H]1[C@@H]32	216416079	BCXBGPHFIQEERC-FJNWMTPOSA-N	120.195	1.908	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]21	238631029	KRNQNGDISVEUSB-BIIVOSGPSA-N	154.209	1.897	0	50	ADAA	
O[C@@H](c1ncco1)C(F)(F)F	1536221511	MCCXFTLSMFSPMP-VKHMYHEASA-N	167.086	1.270	0	50	ADAA	
O=Cc1ccc(C(F)(F)F)nc1	154405	MRPAGRCGPAXOGS-UHFFFAOYSA-N	175.109	1.913	0	50	ADAA	
CCOc1ccccc1NC=O	409962	HPOVOZXVSDQDGY-UHFFFAOYSA-N	165.192	1.654	0	50	ADAA	
CCOC(=O)CC(=O)OC(C)(C)C	1695425	OCOBFMZGRJOSOU-UHFFFAOYSA-N	188.223	1.281	0	50	ADAA	in-vitro
N[C@@H](CC(=O)O)Cc1ccccc1F	2385791	CTZJKXPNBFSWAK-MRVPVSSYSA-N	197.209	1.170	0	50	ADAA	
O=C(O)Cc1cccc(S)c1	2569535	BIPWQAXQJQOPHM-UHFFFAOYSA-N	168.217	1.602	0	50	ADAA	in-vitro
CC(C)[C@H]1CCCCN1	3734431	UGZMDPJPZIDCOA-MRVPVSSYSA-N	127.231	1.785	0	50	ADAA	in-vitro
O=C(O)[C@@H]1Cc2ccccc2O1	4218432	WEVFUSSJCGAVOH-QMMMGPOBSA-N	164.160	1.075	0	50	ADAA	in-vitro
CCOC(=O)C[C@H](N)c1ccccc1	4243138	NUWRDXMXYDWUAN-JTQLQIEISA-N	193.246	1.640	0	50	ADAA	in-vitro
Cc1ccc2nc([C@@H](C)N)[nH]c2c1	5818427	ZMZOHCIPMNHJEF-SSDOTTSWSA-N	175.235	1.891	0	50	ADAA	in-vitro
NCCC1CCN(C2CCCC2)CC1	12343486	SQPZDQJSVACOTO-UHFFFAOYSA-N	196.338	1.990	0	50	ADAA	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2O	13378680	AYEOSGBMQHXVER-DQUBFYRCSA-N	170.252	1.164	0	50	ADAA	
CCOC(=O)c1ccnc(C)c1	16697922	WOMYMRWGDVTGQI-UHFFFAOYSA-N	165.192	1.567	0	50	ADAA	in-vitro
CN[C@H](C)c1ccccc1OC	19088596	IQVNCCSGFPMYOW-MRVPVSSYSA-N	165.236	1.976	0	50	ADAA	in-vitro
CC1CCN(C[C@H]2CCCNC2)CC1	20270213	XOZOEASNBZIJBW-LBPRGKRZSA-N	196.338	1.718	0	50	ADAA	in-vitro
COC(=O)c1ncccc1Cl	21303194	QRLHANNSPRAJFN-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
O=C(O)c1ccnc2cccnc12	26420136	HQMKWWYYKCFZJF-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
COC(=O)[C@@H]1CCC(C)(C)CC1=O	33822738	BHMOBBBEXFZLKW-SSDOTTSWSA-N	184.235	1.555	0	50	ADAA	in-vitro
O[C@@H]1CCCC=C1Br	36448205	SVDKKDWANPIULS-ZCFIWIBFSA-N	177.041	1.810	0	50	ADAA	
O=c1cnc2cc(F)ccc2[nH]1	39268598	SBPUELVBFXEMHH-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)noc1[C@H](C)O	39599810	GVYLTQLBKZFDJN-LURJTMIESA-N	199.206	1.213	0	50	ADAA	
CCOC(=O)Cc1ccc(C)nc1	57893741	VRZNDLSLVBGHLX-UHFFFAOYSA-N	179.219	1.496	0	50	ADAA	
COC(=O)c1ccc(C)c(Cl)n1	77028609	AMIHCSRDGRJMTO-UHFFFAOYSA-N	185.610	1.830	0	50	ADAA	in-vitro
CCOc1ncc(N)cc1F	82046592	QYCNUMGMBSFODC-UHFFFAOYSA-N	156.160	1.202	0	50	ADAA	in-vitro
Cc1cccc2c1nc(CN)n2C	95618974	VFXUVYXXXLPATA-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	
O=C1[C@H]2CC3C[C@H]1CC(C(=O)O)(C3)C2	100004517	VFNJWHFPIRNNRQ-XTOKUROSSA-N	194.230	1.466	0	50	ADAA	in-vitro
CON(C)C(=O)C1CC(F)(F)C1	113153906	JHDHRDWYHMLHQS-UHFFFAOYSA-N	179.166	1.052	0	50	ADAA	
C=CC(=O)N(C)c1cc(N)ccc1F	238284723	ZFGNAUDLKKAVJC-UHFFFAOYSA-N	194.209	1.557	0	50	ADAA	
FC1CC2(CCCNCC2)C1	238677375	PDLSEAGKJZTFTJ-UHFFFAOYSA-N	157.232	1.878	0	50	ADAA	
OC[C@@H]1C[C@@H]2C[C@@H]2C1	238680408	UPIIUAPEQOCMGL-POBXSPIYSA-N	112.172	1.025	0	50	ADAA	
Br/C=C/c1cn[nH]c1	685964846	WPAVWHRZZBMZIB-OWOJBTEDSA-N	173.013	1.775	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@@H]1N1CCCC1=O	725362385	UAPDHYKNQPFDIL-SCZZXKLOSA-N	195.262	1.367	0	50	ADAA	
Cc1ccc(C(=O)O)s1	152267	VCNGNQLPFHVODE-UHFFFAOYSA-N	142.179	1.755	0	50	ADAA	in-vitro
Cc1ccc(/C=C/C(=O)O)o1	243961	CQCKLDAUFPKXPU-SNAWJCMRSA-N	152.149	1.686	0	50	ADAA	
Cc1ccc(O[C@H](C)C(=O)O)cc1	1459065	BTQZPXFENISXER-MRVPVSSYSA-N	180.203	1.847	0	50	ADAA	in-vitro
COc1ccc(CCCN)cc1OC	2981238	WYYQSKUMIFPNFW-UHFFFAOYSA-N	195.262	1.595	0	50	ADAA	biogenic,in-vitro
Cc1csc([C@H](C)N)n1	3709133	NSXQYSQZXMGRPJ-YFKPBYRVSA-N	142.227	1.471	0	50	ADAA	in-vitro
O=C1CCCc2cc(O)ccc21	4108295	FNSQPQKPPGALFA-UHFFFAOYSA-N	162.188	1.911	0	50	ADAA	in-vitro
CN1CCC[C@H]1[C@@H]1CCCNC1	4353090	BPOJUAZWENUSBT-ZJUUUORDSA-N	168.284	1.080	0	50	ADAA	
C[C@H]1CCc2nc(N)sc2C1	17159881	PWQFLEIGKAIACN-YFKPBYRVSA-N	168.265	1.850	0	50	ADAA	in-vitro
CCCC[C@@H](N)CC(=O)OCC	19089754	JNGBZUJKBCAYEA-MRVPVSSYSA-N	173.256	1.457	0	50	ADAA	
CC[C@H]1CNCCN1C(C)C	22936021	PBGUJJXVCZDTGC-VIFPVBQESA-N	156.273	1.079	0	50	ADAA	in-vitro
C1CC2(C1)CCNC2	36532663	NVZWMJWMTWOVNJ-UHFFFAOYSA-N	111.188	1.150	0	50	ADAA	in-vitro
COc1ccc(O)c2c1CCCC2=O	38889997	XBPYVJSUJJAIHZ-UHFFFAOYSA-N	192.214	1.920	0	50	ADAA	
COc1ccc(CN)c(C)c1	62714078	RYTPCWXDKCCDBI-UHFFFAOYSA-N	151.209	1.462	0	50	ADAA	
Cc1cc(C=O)cnc1N(C)C	72221121	BVNVCWYUIDKHSR-UHFFFAOYSA-N	164.208	1.269	0	50	ADAA	
Cc1ccc(C=O)c(C(=O)O)c1	114066588	PGJBLPDZCOFENP-UHFFFAOYSA-N	164.160	1.506	0	50	ADAA	
C[Si](c1ccccc1)c1ccccc1	195797644	OKHRRIGNGQFVEE-UHFFFAOYSA-N	197.333	1.925	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2O1	207206597	DEAGVEWALCJWNK-CIUDSAMLSA-N	184.235	1.507	0	50	ADAA	
CCOC(=O)C[C@H](C)c1cnn(C)c1	260597001	WDSWGSPABXRSAM-QMMMGPOBSA-N	196.250	1.477	0	50	ADAA	
C[C@@H]1NCC[C@H]1N1CCCCC1	306159962	DUBHFSUJTMTSKL-VHSXEESVSA-N	168.284	1.223	0	50	ADAA	
Cn1cc(-c2c[nH]c3cnccc23)cn1	1875290242	JEQZDFIWZFSAOD-UHFFFAOYSA-N	198.229	1.963	0	50	ADAA	
C=CC(=O)N1CC[C@@H](OC(F)F)C1	1875366585	FSMXUDWZLCPZIW-ZCFIWIBFSA-N	191.177	1.013	0	50	ADAA	
Nc1cc2ccccc2oc1=O	57910	QWZHDKGQKYEBKK-UHFFFAOYSA-N	161.160	1.375	0	50	ADAA	biogenic,in-vitro
O=C(O)c1cc2ccccc2[nH]1	145536	HCUARRIEZVDMPT-UHFFFAOYSA-N	161.160	1.866	0	50	ADAA	endogenous,in-man
Cc1csc(SCC(=O)O)n1	157454	SMTQOYIRMDGTAY-UHFFFAOYSA-N	189.261	1.628	0	50	ADAA	in-vitro
O=C1CCCN1Cc1ccccc1	388147	LVUQCTGSDJLWCE-UHFFFAOYSA-N	175.231	1.809	0	50	ADAA	in-vitro
CCOC(=O)[C@H](F)CC	2147435	ONLLXDPBECIJCM-RXMQYKEDSA-N	134.150	1.298	0	50	ADAA	
CCc1ccccc1[C@H](N)CC(=O)O	2582509	OXHHZHRTZJZMKR-SNVBAGLBSA-N	193.246	1.724	0	50	ADAA	in-vitro
C[C@H](O)CNc1nc2ccccc2[nH]1	3276892	PSVRXGARSFQENR-ZETCQYMHSA-N	191.234	1.356	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1C(Cl)=NO[C@H]1C	4557372	OJAVUYLEOCSCSU-WHFBIAKZSA-N	191.614	1.137	0	50	ADAA	
Cc1ccc([C@H](C)O)cn1	4716443	LYMOQGXOROSRPJ-ZETCQYMHSA-N	137.182	1.443	0	50	ADAA	in-vitro
Cn1c(S)nnc1-c1cccs1	5424353	GTZYOWSGQWQEEJ-UHFFFAOYSA-N	197.288	1.832	0	50	ADAA	in-vitro
Nc1sc2c(c1CO)CCCC2	12363350	SKPJCNQEXSSDPU-UHFFFAOYSA-N	183.276	1.701	0	50	ADAA	
COCC(=O)c1ccc(O)cc1	13480979	HUXGFSJRCMJOAK-UHFFFAOYSA-N	166.176	1.221	0	50	ADAA	in-vitro
Nc1cc(F)cc2[nH]ccc12	14982816	XSFWKDMLYWEBHG-UHFFFAOYSA-N	150.156	1.889	0	50	ADAA	in-vitro
C[C@@H](c1ccccn1)N1CCNCC1	22867484	DIXGJFCTPBJAFG-JTQLQIEISA-N	191.278	1.048	0	50	ADAA	in-vitro
CC1CCN(C[C@H](C)C(=O)O)CC1	35759266	CBUSJOHWAFIYJR-VIFPVBQESA-N	185.267	1.439	0	50	ADAA	
CC1(C)NC(=O)c2ccccc21	38973104	FPFPRYFTNAYPPR-UHFFFAOYSA-N	161.204	1.665	0	50	ADAA	in-vitro
CCc1cccc(C=O)n1	38995503	ZTWDMEWZCFVRQN-UHFFFAOYSA-N	135.166	1.457	0	50	ADAA	
NC(=O)C1=CC=CC2=CC=CC=C1C2	45027915	GVCQPLWUPFLZHA-UHFFFAOYSA-N	185.226	1.781	0	50	ADAA	
COC(=O)N1[C@@]2(C)CC=CC[C@@]12C	45069520	IWKJIWHCTAWWLX-ZACCUICWSA-N	181.235	1.936	0	50	ADAA	
O=C1[C@H]2CC[C@H]2[C@H]2C[C@@H]12	71785326	LJLICTIKKGSCKI-XZBKPIIZSA-N	122.167	1.231	0	50	ADAA	
Nc1ccccc1OCCF	72226352	NTMMBOONJMBWKO-UHFFFAOYSA-N	155.172	1.617	0	50	ADAA	in-vitro
O=Cc1ccc(CC(=O)O)cc1	75545961	AGPZPJHWVWZCMG-UHFFFAOYSA-N	164.160	1.126	0	50	ADAA	in-vitro
Nc1nc2ncccc2s1	79058077	IEYYNUMVUFLNAZ-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
Cc1cc(O)nn1C(=O)OC(C)(C)C	95628809	OKWSLQHJNUSTSW-UHFFFAOYSA-N	198.222	1.680	0	50	ADAA	in-vitro
F/C=C\Br	97949820	JNODEIRSLUOUMY-UPHRSURJSA-N	124.940	1.822	0	50	ADAA	in-vitro
O=C(O)c1ccc2cnccc2c1O	117019289	PBLPJPWRZAZPGJ-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
Nc1nc(Cl)c2c(n1)NCCC2	143264883	KVXJWAVJGSPREI-UHFFFAOYSA-N	184.630	1.070	0	50	ADAA	
C[C@H](N)C[C@@H](C)C[C@@H](C)C(=O)O	216338185	AJQBGZWGIBGLFK-RNJXMRFFSA-N	173.256	1.471	0	50	ADAA	
CCCCn1cc(NC(C)=O)cn1	408525246	RKJGQJIUAUQMLD-UHFFFAOYSA-N	181.239	1.642	0	50	ADAA	
C[C@H]1C(=O)Nc2ncc(F)cc21	606303196	NKXLLTKHFGGKTB-SCSAIBSYSA-N	166.155	1.276	0	50	ADAA	
COC(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	1327194898	STPFIHCMBZUFIM-DSYKOEDSSA-N	190.189	1.841	0	50	ADAA	
NC1(Cn2cccn2)CC(F)(F)C1	1772715836	WQXHUVANIKQHRK-UHFFFAOYSA-N	187.193	1.010	0	50	ADAA	
Cc1ccc(C[C@H]2CC(=O)N2)c(C)c1	1857779241	NILGOEDLUQUJBV-NSHDSACASA-N	189.258	1.734	0	50	ADAA	
CO[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H](CO)C[C@@H]21	1857787697	OQMIQSJCLLGJCT-XZPZHEHLSA-N	196.290	1.676	0	50	ADAA	
OC1(Cc2ccccc2)CCNCC1	160306	KJZBZOFESQSBCV-UHFFFAOYSA-N	191.274	1.344	0	50	ADAA	in-vitro
CC(C)n1nnc2ccccc2c1=O	482074	YDSIMHXQKSAODI-UHFFFAOYSA-N	189.218	1.372	0	50	ADAA	
Cc1noc(C)c1CN(C)C	1383214	GRDBLQDGWPHISN-UHFFFAOYSA-N	154.213	1.353	0	50	ADAA	
c1ccc(C[C@@H]2COCCN2)cc1	2529109	LSXCLMMIDIVSFG-LLVKDONJSA-N	177.247	1.218	0	50	ADAA	in-vitro
CC1=NN(CC(C)C)C(=O)C1	3888183	SPYCGKAMZPRMPT-UHFFFAOYSA-N	154.213	1.251	0	50	ADAA	in-vitro
Cc1csc(C(N)=O)c1	4277328	KESQGXHWTOVOQT-UHFFFAOYSA-N	141.195	1.155	0	50	ADAA	
O=C1CCCCC(=O)CC1	4825289	LZTHLBQVLFQNKK-UHFFFAOYSA-N	140.182	1.479	0	50	ADAA	
C/C=C/n1nnc2ccccc21	5282691	DRWHCTRTNUOACY-FARCUNLSSA-N	159.192	1.922	0	50	ADAA	
CS(=O)(=O)N1CCCCCCC1	5721276	XTZZGFILZSGPGR-UHFFFAOYSA-N	191.296	1.212	0	50	ADAA	
O=c1[nH]c(=S)[nH]c2ccccc12	12360233	PUPFOFVEHDNUJU-UHFFFAOYSA-N	178.216	1.586	0	50	ADAA	in-vitro
O=c1ccc2ccc(F)nc2[nH]1	14400989	FUBNBYAEJAJCBT-UHFFFAOYSA-N	164.139	1.062	0	50	ADAA	in-vitro
COc1cc2[nH]ccc2cn1	14985685	NJYHZMQGTQOAJJ-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
COCC[C@@H]1CCCCN1C	15442130	SZEYRCDTSYNTIC-VIFPVBQESA-N	157.257	1.507	0	50	ADAA	
Nc1nc(-c2ccccc2F)n[nH]1	18031325	PFTYWMOSGGHMSR-UHFFFAOYSA-N	178.170	1.193	0	50	ADAA	in-vitro
COc1cccc([C@H](CN)N(C)C)c1	19735778	ZTMHUNSEVFJKER-NSHDSACASA-N	194.278	1.257	0	50	ADAA	in-vitro
C[C@@H](N)C1(C)CC1	20282373	DOAMTLHAIDSDBV-RXMQYKEDSA-N	99.177	1.134	0	50	ADAA	in-vitro
COC(=O)c1cccc2nccn12	36533468	HDJQUCDRHCVPEQ-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	in-vitro
CC(=O)O[C@H]1CC2CC(CC1=O)C2	45027942	GQNCRRCAFKDHAS-KTOWXAHTSA-N	182.219	1.307	0	50	ADAA	
FC1CCN(C2CCNCC2)CC1	71257246	HCOPLSQKRZCIPU-UHFFFAOYSA-N	186.274	1.172	0	50	ADAA	
Sc1nnnn1[C@@H]1C[C@H]2C=C[C@H]1C2	100917735	BAQPJNDDBZLAMP-LYFYHCNISA-N	194.263	1.099	0	50	ADAA	
O=C(O)c1cc(C(F)(F)F)cnn1	253496167	OWVCAVCZOSBFBJ-UHFFFAOYSA-N	192.096	1.194	0	50	ADAA	in-vitro
CC1(C)NC(=O)Nc2ccc(N)cc21	255190373	WWCHNIOTAHZTBN-UHFFFAOYSA-N	191.234	1.639	0	50	ADAA	
C=CC(=O)N1CC[C@H](c2ccco2)C1	328597132	DTGDDMZAKRRECY-VIFPVBQESA-N	191.230	1.782	0	50	ADAA	
NC[C@@]12CCC[C@@H]1C2(F)F	1772717433	BNWDBJNDVVGWPH-WDSKDSINSA-N	147.168	1.381	0	50	ADAA	
C[C@H]1CCNC2(CC2)C1	1775955640	MOKPPJLCFZKEQV-ZETCQYMHSA-N	125.215	1.539	0	50	ADAA	
Cc1nc(C)c(C(=O)C(F)(F)F)[nH]1	1857780335	PBQJNFSAZRVTID-UHFFFAOYSA-N	192.140	1.772	0	50	ADAA	
COc1ccc([C@H](N)CC(=O)O)cc1	50500	NYTANCDDCQVQHG-SECBINFHSA-N	195.218	1.170	0	50	ADAA	biogenic,in-vitro
Cc1cccc(C)c1C(N)=O	153103	NXDXMSTXCYCUGG-UHFFFAOYSA-N	149.193	1.402	0	50	ADAA	
NC(=O)c1cnc(Cl)cc1Cl	331830	IQVYHPUXNYVYFW-UHFFFAOYSA-N	191.017	1.487	0	50	ADAA	in-vitro
C1CC[C@H](OC[C@H]2CCCO2)OC1	391941	XXNUDHUOMVIIFN-ZJUUUORDSA-N	186.251	1.709	0	50	ADAA	
CN(C)CCCCCCN(C)C	1532194	TXXWBTOATXBWDR-UHFFFAOYSA-N	172.316	1.670	0	50	ADAA	in-vitro
Cc1ccc2c(c1O)C(=O)CC2	1721975	ZASCFLVTYFAIBI-UHFFFAOYSA-N	162.188	1.830	0	50	ADAA	
CCNC[C@@](C)(O)c1ccccc1	1779813	DCMGFEOPPWRJGE-LLVKDONJSA-N	179.263	1.504	0	50	ADAA	
CCCCCC[C@H](C)NCCO	2507926	FTBVOJZWVWWLFB-JTQLQIEISA-N	173.300	1.927	0	50	ADAA	
c1cc2c(cc1[C@@H]1CCCN1)OCO2	2582597	RFDZPAOUCULWED-VIFPVBQESA-N	191.230	1.840	0	50	ADAA	
C[C@H]1C=CCC[C@@H]1C(=O)O	3641953	YEOSVLLFIBOGLI-BQBZGAKWSA-N	140.182	1.673	0	50	ADAA	
C[C@@H]1CCC[C@@H](C)N1CCCN	4299024	GHJFLCNNVJBMEX-NXEZZACHSA-N	170.300	1.598	0	50	ADAA	in-vitro
Nc1[nH]nc2nc3ccccc3nc12	5543794	DWHVZCLBMTZRQM-UHFFFAOYSA-N	185.190	1.088	0	50	ADAA	in-vitro
CCc1nc(C)c(C(=O)O)o1	19090370	GKZNKAQBBPQEBU-UHFFFAOYSA-N	155.153	1.244	0	50	ADAA	in-vitro
Cc1cccc([C@@H](CN)N(C)C)c1	19795987	WKDGNJWVKPLJCV-LLVKDONJSA-N	178.279	1.556	0	50	ADAA	
OCCCn1cnc2ccccc21	19894609	MCUSVJQHGDUXFV-UHFFFAOYSA-N	176.219	1.419	0	50	ADAA	in-vitro
C[C@@H](O)Cc1ccccn1	20412681	GAMOMPUVNAWKHH-SSDOTTSWSA-N	137.182	1.005	0	50	ADAA	in-vitro
COCc1cccc(CN)c1	22209817	SASCLRJDYCGASV-UHFFFAOYSA-N	151.209	1.292	0	50	ADAA	in-vitro
CCOC(=O)c1cccnc1F	47202860	AKVVBYDLMJMJRW-UHFFFAOYSA-N	169.155	1.397	0	50	ADAA	in-vitro
CC1(C)C[C@H](CN)C(C)(C)N1[O]	101967075	MMNYKXJVNIIIEG-SSDOTTSWSA-N	171.264	1.170	0	50	ADAA	
COC[C@H]1CC[C@@H](N)CC1	113706101	KVAVSBWXDWZOFL-ZKCHVHJHSA-N	143.230	1.150	0	50	ADAA	
O=C1CCC(=O)N1Cc1cccs1	143867474	RZBKPHVLNUPVSI-UHFFFAOYSA-N	195.243	1.397	0	50	ADAA	
CC1(C)c2ccccc2C[C@H]1N	204891118	AMPMIIAPMNUMNH-SNVBAGLBSA-N	161.248	1.848	0	50	ADAA	
COc1cnc2ncnc(Cl)c2c1	238375051	JQDNGWPNYVBORB-UHFFFAOYSA-N	195.609	1.687	0	50	ADAA	
C=CC(=O)NC1CC(SC)C1	707016950	SHVNNJHFGWJNGP-UHFFFAOYSA-N	171.265	1.183	0	50	ADAA	
COC(=O)/C=C/c1ccc(F)nc1	756957722	LLGDDTMIOIFKHK-HWKANZROSA-N	181.166	1.407	0	50	ADAA	
NC(=S)CC1CC(F)C1	1535642493	IUYILYNKEDOUJN-UHFFFAOYSA-N	147.218	1.411	0	50	ADAA	
C[C@@]1([C@@H]2CCCCN2)CCCO1	1772716942	HZAUGZZWTCXMKG-UWVGGRQHSA-N	169.268	1.698	0	50	ADAA	
NC(=O)[C@@H]1CC[C@H]1C(F)(F)F	1857783349	GGTAWWDUHCDUFV-QWWZWVQMSA-N	167.130	1.060	0	50	ADAA	
NOCc1c(F)cccc1Cl	7573	LROSJIONKOYASE-UHFFFAOYSA-N	175.590	1.869	0	50	ADAA	in-vitro
Fc1ccc2nsnc2c1	71450	LNZHAYNBUMVVBK-UHFFFAOYSA-N	154.169	1.830	0	50	ADAA	in-vitro
Cn1c(C=O)nc2ccccc21	233872	SIRPHJCQZYVEES-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
CC(=O)[C@@H]1COc2ccccc2O1	342623	KVCWAZWJLMNADA-JTQLQIEISA-N	178.187	1.415	0	50	ADAA	in-vitro
CCOc1ccccc1CC(=O)O	1648958	ABROWERIMKBDEW-UHFFFAOYSA-N	180.203	1.712	0	50	ADAA	in-vitro
COc1cccc(CC(C)=O)c1	2534747	RMMRRRLPDBJBQL-UHFFFAOYSA-N	164.204	1.827	0	50	ADAA	in-vitro
Nc1cc(F)c(F)cc1N	2600068	PPWRHKISAQTCCG-UHFFFAOYSA-N	144.124	1.129	0	50	ADAA	in-vitro
CC1(C)[C@]2(C)CC[C@@]1(C(=O)O)C[C@@H]2O	3865366	XGYBHRIFVITMPY-XROYCOCOSA-N	198.262	1.648	0	50	ADAA	biogenic,in-vitro
C[C@@H](N)C(=O)Nc1ccc(Cl)cc1	4312882	WWTNMZYJTWPQKY-ZCFIWIBFSA-N	198.653	1.626	0	50	ADAA	in-vitro
CNCCCc1ccc(OC)cc1	5921192	UHXHHIAYNSRNOI-UHFFFAOYSA-N	179.263	1.847	0	50	ADAA	in-vitro
COc1nc(N)cc2cccnc12	8206420	UZHCBQNHIKDKKK-UHFFFAOYSA-N	175.191	1.221	0	50	ADAA	in-vitro
COC(=O)CSc1ccccn1	14067361	WQJTXIQQCPXCID-UHFFFAOYSA-N	183.232	1.347	0	50	ADAA	
Cc1nccn1[C@@H](C)CC(=O)O	19313205	DUZTXWPXVXFETG-LURJTMIESA-N	168.196	1.227	0	50	ADAA	in-vitro
Cc1cccc2ncc(CN)n12	19767716	WLWOZGUOZMZUKJ-UHFFFAOYSA-N	161.208	1.101	0	50	ADAA	
N[C@H]1CCCc2cccnc21	20440427	JQGOUNFVDYUKMM-QMMMGPOBSA-N	148.209	1.418	0	50	ADAA	in-vitro
O=C1CCCc2cnccc21	20975150	AGSMKBYNAKIVTB-UHFFFAOYSA-N	147.177	1.601	0	50	ADAA	in-vitro
C=CC#C[C@]1(O)C[C@H](C)N[C@H](C)[C@@H]1C	22204533	LUXZSJCHMZHLSG-YFKTTZPYSA-N	193.290	1.313	0	50	ADAA	
CC1(C)CNc2cc(N)ccc21	31777118	OVSRQUPJJIAWID-UHFFFAOYSA-N	162.236	1.972	0	50	ADAA	
COc1cc(N)ccc1SC	32208578	HGLLVRIWMKISPS-UHFFFAOYSA-N	169.249	1.999	0	50	ADAA	in-vitro
CC(=O)n1cc(C=O)c2cccnc21	34926272	LWAZRVDLUPXTIJ-UHFFFAOYSA-N	188.186	1.509	0	50	ADAA	in-vitro
O=C(Cc1cccs1)NC1CC1	35677595	BVKNBQSAUFUHQR-UHFFFAOYSA-N	181.260	1.569	0	50	ADAA	
Nc1cccc2c1C(=O)CC2	38861825	GZRHFGSCUQBJHR-UHFFFAOYSA-N	147.177	1.398	0	50	ADAA	
Clc1cccc(N2CCOCC2)n1	42783654	RCTMSAAXJZTYHV-UHFFFAOYSA-N	198.653	1.572	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CCOCC1	44831811	JDDPITNKUXPLSB-UHFFFAOYSA-N	187.239	1.254	0	50	ADAA	in-vitro
CC1(C)[C@@H](O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2[C@H]1O	104296226	WBSZSZBRISWNDQ-XSOQRLTHSA-N	194.274	1.186	0	50	ADAA	
Nc1ncnc2c(F)c(F)ccc12	148198582	RZQVCRJHABLVTP-UHFFFAOYSA-N	181.145	1.490	0	50	ADAA	
Cc1cc2nccnc2cc1C(=O)O	205303074	XCCVFGPARFAYGC-UHFFFAOYSA-N	188.186	1.636	0	50	ADAA	
CC(C)n1nccc1[C@@H]1C[C@H]1C(=O)O	242522214	IMNOPXLYIQUOMX-HTQZYQBOSA-N	194.234	1.652	0	50	ADAA	
C[C@H]1CNCCC[C@@]1(O)C(F)(F)F	248095663	XYNRXHIKRBEAIV-BQBZGAKWSA-N	197.200	1.299	0	50	ADAA	
O[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	257157285	QIBGUXADVFUERT-RXKWGBCNSA-N	152.237	1.803	0	50	ADAA	
O=C(O)C[C@@H]1CCC2(CCC2)CO1	585139469	MFSUARVATREQOU-QMMMGPOBSA-N	184.235	1.810	0	50	ADAA	
C=CC(=O)N[C@@H]1CCCn2nccc21	1336682824	XCFIJVUOXFJYOF-MRVPVSSYSA-N	191.234	1.020	0	50	ADAA	
NNc1ccccc1Br	88591	ZWMQVBSLMQSMDH-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
Cc1oc2ncnc(N)c2c1C	128729	BCCQRVLPINNELE-UHFFFAOYSA-N	163.180	1.422	0	50	ADAA	in-vitro
Cc1cccc(C(=O)O)c1F	142202	DGNAETGARNTCIL-UHFFFAOYSA-N	154.140	1.832	0	50	ADAA	in-vitro
COc1ccc(NC(C)=O)c(N)c1	152505	VUJSQJDPBROTSY-UHFFFAOYSA-N	180.207	1.236	0	50	ADAA	in-vitro
CCc1n[nH]c(=O)c2ccccc12	248788	UIRVNHJZFRDWBP-UHFFFAOYSA-N	174.203	1.486	0	50	ADAA	
O=C(O)C1CCCC1	388464	JBDSSBMEKXHSJF-UHFFFAOYSA-N	114.144	1.261	0	50	ADAA	in-vitro
N[C@H]1C[C@H]1c1ccccc1	896666	AELCINSCMGFISI-IUCAKERBSA-N	133.194	1.501	0	50	ADAA	fda
CC(C)COCCCN	1605929	REJGIEGOYWEWPR-UHFFFAOYSA-N	131.219	1.008	0	50	ADAA	in-vitro
COc1cc2nc[nH]c2cc1OC	2566792	BTWUUHKQHOSMIN-UHFFFAOYSA-N	178.191	1.580	0	50	ADAA	in-vitro
Cc1ccsc1C(N)=O	2573585	QZDTWJRYMXQXBX-UHFFFAOYSA-N	141.195	1.155	0	50	ADAA	in-vitro
Cc1cc(N)n([C@H](C)c2ccco2)n1	4575270	ZDWMQSHAQXXRPM-MRVPVSSYSA-N	191.234	1.976	0	50	ADAA	
CN[C@H](C)Cc1cccs1	6494151	HPHUWHKFQXTZPS-SSDOTTSWSA-N	155.266	1.899	0	50	ADAA	in-vitro
Cn1c(C2CC2)n[nH]c1=S	17957869	GJFFNHYCAAALIV-UHFFFAOYSA-N	155.226	1.355	0	50	ADAA	in-vitro
Cc1noc([C@H]2CCCCN2)n1	19089634	ZIBMLRNNEACWHX-SSDOTTSWSA-N	167.212	1.193	0	50	ADAA	in-vitro
COc1cccc(OC2CNC2)c1	19091810	QRHBRUDGTZWRJB-UHFFFAOYSA-N	179.219	1.046	0	50	ADAA	in-vitro
CCOCC1(CN)CCC1	19091833	KOZYXAZYCPPPGI-UHFFFAOYSA-N	143.230	1.152	0	50	ADAA	
C[C@H]1CCC[C@@H](C)N1CCCO	19737138	CRDBTWHALLRFOX-AOOOYVTPSA-N	171.284	1.632	0	50	ADAA	
C[C@@H](c1cccs1)N1CCNCC1	20264231	JUNYFCJKJIBFBK-VIFPVBQESA-N	196.319	1.714	0	50	ADAA	in-vitro
COC(=O)c1ccc(CN(C)C)cc1	20302771	VRMRUPQVRWFJAV-UHFFFAOYSA-N	193.246	1.535	0	50	ADAA	
CC[C@H]1CCCCN1CCC(=O)OC	35605637	LELFTYBWHOFPBS-JTQLQIEISA-N	199.294	1.814	0	50	ADAA	
Nc1cc(Cl)ncc1C=O	38540352	CGMIFAMRODWNJB-UHFFFAOYSA-N	156.572	1.130	0	50	ADAA	in-vitro
Nc1cccc2ncsc12	39235244	ZWUIKHROIQRWGT-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
COc1ncc(C)cc1C=O	39961302	ATPJDXXYBVDAIT-UHFFFAOYSA-N	151.165	1.211	0	50	ADAA	in-vitro
Nc1nc2c(Cl)cccc2[nH]1	47818715	WDGDTHWKGHBYNL-UHFFFAOYSA-N	167.599	1.799	0	50	ADAA	in-vitro
c1cnc2[nH]c3c(c2c1)CCNC3	59572817	NERRGHOQSMUIJO-UHFFFAOYSA-N	173.219	1.209	0	50	ADAA	in-vitro
OCc1ncc(F)cc1Cl	91692934	ITAHMGJQWMZGEX-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
CCOc1ccc(NC(=O)NC)cc1	95831090	RYPULNMKBBQMHQ-UHFFFAOYSA-N	194.234	1.837	0	50	ADAA	
O=C(O)CCc1cccnc1F	97756673	ZQWARVWZIAFKCE-UHFFFAOYSA-N	169.155	1.238	0	50	ADAA	
COC(=O)N1[C@H]2CC(C)=C(C)C[C@@H]21	101042603	MGHCCHGQLPTZHM-IUCAKERBSA-N	181.235	1.936	0	50	ADAA	
CN1CCCCCNCCC1	113412703	OMZLOWKBOYKALQ-UHFFFAOYSA-N	156.273	1.082	0	50	ADAA	
COC(=O)c1ccc(Cl)cc1C=O	118856399	SXBBGDXVOZYMEK-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	in-vitro
C=CCCCCCC[C@H](N)C(=O)O	141191084	XDHWDJVNBSJHRY-VIFPVBQESA-N	185.267	1.925	0	50	ADAA	
O=[S@@](O)c1ccc2c(c1)CCO2	165535550	VPYWSCXWCVSJHC-UHFFFAOYSA-N	184.216	1.202	0	50	ADAA	
CCOC(=O)c1cc2c([nH]1)CCOC2	168663169	IAKGAUXLXMOGDP-UHFFFAOYSA-N	195.218	1.264	0	50	ADAA	in-vitro
Nc1ccnc(C(F)F)c1F	238657145	TZRDAGMWZZUJFO-UHFFFAOYSA-N	162.114	1.741	0	50	ADAA	
CC1(C)CCC[C@H](CN)O1	306979440	OXZDBMPTWPRLSI-SSDOTTSWSA-N	143.230	1.293	0	50	ADAA	
CC1(F)CC(NC(=O)C2CC=CC2)C1	334847916	YCPJYXSKUDWSGT-UHFFFAOYSA-N	197.253	1.959	0	50	ADAA	
CC(C)c1nc(O)c2cc[nH]c2n1	536950348	HBSZMCLICNLEIP-UHFFFAOYSA-N	177.207	1.787	0	50	ADAA	in-vitro
C=CC(=O)NC[C@@H]1CC[C@H]2C[C@H]1CO2	952993287	VLRQSNVNOZNUHQ-GUBZILKMSA-N	195.262	1.104	0	50	ADAA	
CO[C@@H]1C[C@H](CN)C1(C)C	1772716064	NANDLRXIIVXTLV-RNFRBKRXSA-N	143.230	1.006	0	50	ADAA	
CN(C)c1ccc(N(C)C)cc1	57632	CJAOGUFAAWZWNI-UHFFFAOYSA-N	164.252	1.819	0	50	ADAA	in-vitro
NCc1ccc2occc2c1	158637	OFMIMSPBHXZKRI-UHFFFAOYSA-N	147.177	1.892	0	50	ADAA	in-vitro
NNc1ncc(Cl)cc1Cl	269666	ZHHZCBPODAZZOL-UHFFFAOYSA-N	178.022	1.674	0	50	ADAA	in-vitro
O[C@@H](c1ccccc1)C1CCNCC1	1585526	DUZLYYVHAOTWSF-LBPRGKRZSA-N	191.274	1.720	0	50	ADAA	in-vitro
CCCCOC(=O)C[C@H]1CCCN1C	1726421	DDOKJYBDDYKGIL-SNVBAGLBSA-N	199.294	1.814	0	50	ADAA	
Clc1nccnc1Cl	2168474	MLCNOCRGSBCAGH-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
CC1(C)C[C@@H]1C(=O)O	2540005	BFNMOMYTTGHNGJ-SCSAIBSYSA-N	114.144	1.117	0	50	ADAA	in-vitro
CCCn1c(CC)n[nH]c1=S	2569116	RJENIRVSJZXHDV-UHFFFAOYSA-N	171.269	1.913	0	50	ADAA	
C[C@@H](N)[C@@H](O)c1ccc(Cl)cc1	2580905	LTOCGMHUCZEAMG-HZGVNTEJSA-N	185.654	1.721	0	50	ADAA	in-vitro
C[n+]1ccccc1Cl	3861437	ZNPNOVHKCAAQCG-UHFFFAOYSA-N	128.582	1.165	0	50	ADAA	biogenic,in-vitro
Cc1ccc(N)c(O)c1C	4973754	ZRTQIWOAHUHCJE-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	in-vitro
CC[C@H](O)CN(CC)CC	6224297	MYEXJQKKWOPGGE-QMMMGPOBSA-N	145.246	1.099	0	50	ADAA	
O=C(O)[C@@H]1CC12CCC2	6760925	VVSCGNLRDCLHAN-YFKPBYRVSA-N	126.155	1.261	0	50	ADAA	in-vitro
O=Cc1n[nH]c2cc(F)cc(F)c12	14983973	TVWXGRIXOURZGK-UHFFFAOYSA-N	182.129	1.654	0	50	ADAA	
Oc1cncc2ccccc12	15858161	DXTUTXYCHFWRQC-UHFFFAOYSA-N	145.161	1.940	0	50	ADAA	in-vitro
CNCc1ccc(CN(C)C)cc1	19090160	TYMWHXVEBSVNAA-UHFFFAOYSA-N	178.279	1.468	0	50	ADAA	in-vitro
Cc1nc(C)c(-c2nnc(N)o2)s1	19093357	ABOJALZOKCQIGS-UHFFFAOYSA-N	196.235	1.392	0	50	ADAA	in-vitro
NNCc1ccccc1C(F)(F)F	19272664	DMMFSCDINNZFAG-UHFFFAOYSA-N	190.168	1.669	0	50	ADAA	in-vitro
O=C1OC[C@H]2C[C@@]12c1ccccc1	36404377	WZGFIZUMKYUMRN-KOLCDFICSA-N	174.199	1.501	0	50	ADAA	in-vitro
OCc1ccc(Cl)cn1	36532788	JJNKKECPOPWYNY-UHFFFAOYSA-N	143.573	1.227	0	50	ADAA	in-vitro
CCc1ccc(C=O)c(O)c1	38409857	GHKLSRUKZUYUAD-UHFFFAOYSA-N	150.177	1.767	0	50	ADAA	
CCOc1cc(F)c(CO)c(F)c1	38529891	DVBOKVWHRGLKBD-UHFFFAOYSA-N	188.173	1.856	0	50	ADAA	
O=C(O)c1cc(F)cs1	39065931	FRMOGHTYZAENGS-UHFFFAOYSA-N	146.142	1.585	0	50	ADAA	
Cc1n[nH]c2ccc(C=O)cc12	39136880	FGBHCSVATHXMLX-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	
COc1ccc(-c2nc[nH]n2)cc1	39414115	JOSYKZQNBMKHRX-UHFFFAOYSA-N	175.191	1.480	0	50	ADAA	
c1ccc(COC[C@H]2CCN2)cc1	42784306	IMXORLHSVQERNS-LLVKDONJSA-N	177.247	1.565	0	50	ADAA	
Cc1cc(Br)c(O)nn1	66354463	MOHYHLFTBMNVDU-UHFFFAOYSA-N	189.012	1.253	0	50	ADAA	in-vitro
Cc1nc(N)cc(Br)n1	72187462	AEWWKIWMCYZMJY-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	
COC(=O)c1ccc(C(=O)O)c(F)c1	77020730	XRXCBKITDLPTEF-UHFFFAOYSA-N	198.149	1.311	0	50	ADAA	in-vitro
OCC1=C[C@H]2C=C[C@H]1[C@H]1C=C[C@@H]12	101037264	UQYFYDTWFAPFIG-WKJUBOCMSA-N	160.216	1.523	0	50	ADAA	
Cc1cccc(OC[C@@H](C)O)n1	230535593	OKHNFXAPDWEGQA-MRVPVSSYSA-N	167.208	1.150	0	50	ADAA	
Cc1c[nH]c2ncc(CO)cc12	238557684	MXWRPKYDNZCICV-UHFFFAOYSA-N	162.192	1.364	0	50	ADAA	in-vitro
CCCN[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	238853886	LNKAEQDCFIAODV-IVZWLZJFSA-N	183.295	1.800	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCCC1(F)F	238854808	PLOMQPMDUPEXSF-RXMQYKEDSA-N	164.151	1.595	0	50	ADAA	in-vitro
OC[C@H]1C[C@@H]2[C@@H]3C[C@H](C[C@@H]3O)[C@H]2C1	247957670	OLTXWMMREJPHOR-FJCSBZGASA-N	182.263	1.022	0	50	ADAA	
CC(C)(N)c1cc(C(F)F)on1	253425398	CWLYKOPSGIKXKD-UHFFFAOYSA-N	176.166	1.806	0	50	ADAA	
CCOC(=O)c1ccc(F)c(N)c1N	307204330	GKTLGVLLYNSCLE-UHFFFAOYSA-N	198.197	1.167	0	50	ADAA	
C[C@H](CC(=O)O)C[C@H](N)C(F)(F)F	521402107	YUCFYPLAIDETEB-WHFBIAKZSA-N	199.172	1.377	0	50	ADAA	
C=CC(=O)N[C@@H]1CCO[C@@H](C(C)C)C1	952884483	HIWCUQDZYJIZEP-NXEZZACHSA-N	197.278	1.492	0	50	ADAA	
COc1ccc2occc(=O)c2c1	57950	PGFLLSYSGYEGHZ-UHFFFAOYSA-N	176.171	1.802	0	50	ADAA	
Cc1ccc(S(C)(=O)=O)s1	284433	SMXTYIAYDYHGFP-UHFFFAOYSA-N	176.262	1.460	0	50	ADAA	
C[C@@H]1NC(=O)O[C@@H]1c1ccccc1	389615	PPIBJOQGAJBQDF-CBAPKCEASA-N	177.203	1.856	0	50	ADAA	in-vitro
Cc1cc(C)cc(NC=O)c1	396399	LCESSMQSEVZGFQ-UHFFFAOYSA-N	149.193	1.872	0	50	ADAA	
O=C(O)c1cc(-c2ccco2)on1	810968	MLWFYCMVBAIITM-UHFFFAOYSA-N	179.131	1.633	0	50	ADAA	in-vitro
Nc1ncc2c(Cl)cccc2n1	1392365	NUJGYORYWLHYGS-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
CCOC(=O)C(CC)C(=O)OCC	1648192	VQAZCUCWHIIFGE-UHFFFAOYSA-N	188.223	1.139	0	50	ADAA	
c1cnc2cnccc2c1	2040906	MXBVNILGVJVVMH-UHFFFAOYSA-N	130.150	1.630	0	50	ADAA	in-vitro
CCNC(=O)C(Cl)(Cl)Cl	2145653	YJBLDPZJJKNQHP-UHFFFAOYSA-N	190.457	1.493	0	50	ADAA	
COC(=O)CCC[C@@H](C)C(=O)OC	2165733	NWQGXNKQFIEUPY-SSDOTTSWSA-N	188.223	1.139	0	50	ADAA	
O[C@H](c1ccoc1)C(F)(F)F	2528679	WFXXBPYHFCQFJZ-RXMQYKEDSA-N	166.098	1.875	0	50	ADAA	
OCCCNCc1ccc(F)cc1	2555533	WUANPVZFFZNHAA-UHFFFAOYSA-N	183.226	1.298	0	50	ADAA	
Cc1cc[nH]c1C(=O)O	4228206	YIVHOQIKHMTVRG-UHFFFAOYSA-N	125.127	1.021	0	50	ADAA	in-vitro
OCCSc1ccccn1	11535633	VKXCZEICJYQFIT-UHFFFAOYSA-N	155.222	1.166	0	50	ADAA	in-vitro
Clc1ccc(-c2nnn[nH]2)cc1	12410520	BGKOVWIBDZMJPN-UHFFFAOYSA-N	180.598	1.520	0	50	ADAA	in-vitro
NNc1nc2cc(Cl)ccc2[nH]1	14987724	JPTALZFUWVAOON-UHFFFAOYSA-N	182.614	1.502	0	50	ADAA	in-vitro
c1cnn(CC[C@H]2CCCCN2)c1	19089476	QDMVKNSVSMEHPF-SNVBAGLBSA-N	179.267	1.415	0	50	ADAA	in-vitro
CCOc1ccc(CN)cc1F	20469925	ZSTGBCYTQGGAQA-UHFFFAOYSA-N	169.199	1.683	0	50	ADAA	in-vitro
COc1cc(OC)cc([C@H](C)N)c1	34077604	BVAAZZHQLIEDTA-ZETCQYMHSA-N	181.235	1.724	0	50	ADAA	
CCNC(=O)c1cc(F)ccc1N	36882809	JYJCYDMCSVQIEW-UHFFFAOYSA-N	182.198	1.158	0	50	ADAA	
O=c1cc[nH]c(C(F)F)c1	39050282	VWYHJCRJHOEEEK-UHFFFAOYSA-N	145.108	1.313	0	50	ADAA	in-vitro
Cc1cc2cncnc2[nH]1	39053391	ZOUHLNBTOVPCKV-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
CC(C)/C=C/C=C/CO	39253733	YRNFKLLSHCOTBF-GGWOSOGESA-N	126.199	1.747	0	50	ADAA	
Cc1cc(C(=O)O)c(O)c(C(=O)O)c1	44199022	KDXVWMYGJZDEPM-UHFFFAOYSA-N	196.158	1.097	0	50	ADAA	
COc1ncc(C(=O)O)cc1C	72221933	XJXUPIMYYIFYBX-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(O)cc1F	75908023	ZNDLFYJJEGNDBN-UHFFFAOYSA-N	195.193	1.424	0	50	ADAA	
O=Cc1ccc2oc(CO)cc2c1	91692741	QHRRYUOHNQLXNJ-UHFFFAOYSA-N	176.171	1.738	0	50	ADAA	in-vitro
N[C@@H]1CCC[C@]12CCCO2	95628915	NLUJOWHCPACBPT-SFYZADRCSA-N	141.214	1.047	0	50	ADAA	
C[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100221063	JVWKHPHTJHFQAN-LDMBFOFVSA-N	195.306	1.665	0	50	ADAA	in-vitro
Cc1cc(C(N)=O)c(F)cc1F	125082721	CBWOMBPQAVKARN-UHFFFAOYSA-N	171.146	1.372	0	50	ADAA	
CCc1cc(OC)cc(C(=O)O)c1	212023250	JLLJTFMGIWTUHY-UHFFFAOYSA-N	180.203	1.956	0	50	ADAA	
CN1[C@H]2CC(=O)C[C@H]1[C@@H]1CC[C@@H]21	230110358	XWTTYKPHMGOXER-IMSYWVGJSA-N	165.236	1.058	0	50	ADAA	
CCC[C@H](N)C1(O)CCCCC1	238239070	JQNWCARQBICWJS-VIFPVBQESA-N	171.284	1.809	0	50	ADAA	
C[C@@H](CN)CC(F)F	306491944	PGFRUHINHDONNY-SCSAIBSYSA-N	123.146	1.236	0	50	ADAA	
C[C@@H]1CCCC[C@H]1C(=O)CN	575559733	XJXYQVOYLQZSSY-HTQZYQBOSA-N	155.241	1.341	0	50	ADAA	
Nc1cc(Cl)c2c(c1)OCO2	1531876366	AFJFDTGFIUIAHS-UHFFFAOYSA-N	171.583	1.651	0	50	ADAA	
NCC1(Cl)CCC1	1857780074	GXDTWTXJKBWRGC-UHFFFAOYSA-N	119.595	1.107	0	50	ADAA	
NCc1cc(-c2cc[nH]n2)cs1	1875278389	VCOMQVGSIIVVAM-UHFFFAOYSA-N	179.248	1.597	0	50	ADAA	
O=C(O)[C@@H]1Cc2cc(F)c(O)cc21	2325895320	XRSQQTUZRASXNL-ZCFIWIBFSA-N	182.150	1.256	0	50	ADAA	
CC[C@H]1COCc2nnc(C)n21	2356141967	XVFZYGQGLFJKRZ-ZETCQYMHSA-N	167.212	1.068	0	50	ADAA	
O=C(O)CCOc1ccc(CO)cc1	156918	WPWKJUVXEMKOHS-UHFFFAOYSA-N	196.202	1.032	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CC(=O)O)cc1	169791	XPDAKEOBPKFUAH-VIFPVBQESA-N	179.219	1.470	0	50	ADAA	in-vitro
CCc1c2ccc(C)n2cc[n+]1C	245884	GPYJSVNEPRXAAY-UHFFFAOYSA-N	175.255	1.635	0	50	ADAA	
COC(=O)c1sccc1C=O	334190	PPNVUVBYMGWBSG-UHFFFAOYSA-N	170.189	1.347	0	50	ADAA	in-vitro
O=C(O)CC(=O)OCc1ccccc1	403125	CFLAHQSWDKNWPW-UHFFFAOYSA-N	194.186	1.205	0	50	ADAA	in-man
COc1cc(CC(C)=O)cc(OC)c1	1636571	BKWQFIARUMVMFF-UHFFFAOYSA-N	194.230	1.835	0	50	ADAA	in-vitro
CCc1ccc(NC(N)=S)cc1	2169705	NTABUDGUFJFVNZ-UHFFFAOYSA-N	180.276	1.905	0	50	ADAA	in-vitro
Cc1ccc(CO)c(C)n1	3953296	AGGDOLFSEUKNKM-UHFFFAOYSA-N	137.182	1.191	0	50	ADAA	in-vitro
O=C(O)[C@H]1NCC[C@@H]1c1ccccc1	5092234	VDEMEKSASUGYHM-ZJUUUORDSA-N	191.230	1.217	0	50	ADAA	in-vitro
O=C(O)C1CCC=CCC1	5159399	MVALBWJIVQGSGK-UHFFFAOYSA-N	140.182	1.817	0	50	ADAA	in-vitro
C[C@H](N)c1cccc(N)c1	6732176	MBWYRMCXWROJMP-LURJTMIESA-N	136.198	1.289	0	50	ADAA	
C[C@@H](C(=O)O)n1ccc(C2CC2)n1	12357643	SGKQDTRMEGROBF-LURJTMIESA-N	180.207	1.406	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CC[C@@H]1O	17377358	CKPQAKDCQGMTSO-CSMHCCOUSA-N	128.215	1.803	0	50	ADAA	in-vitro
CNc1cc(C)nc(Cl)n1	19092711	MIRJBFZIBXQRLC-UHFFFAOYSA-N	157.604	1.480	0	50	ADAA	in-vitro
Fc1cccc2c1NCC2	19948152	AGJTUVBSTFSZFY-UHFFFAOYSA-N	137.157	1.794	0	50	ADAA	in-vitro
COc1ccc2nc(C(=O)O)[nH]c2c1	30677821	GYPYWLKJBRSMIM-UHFFFAOYSA-N	192.174	1.270	0	50	ADAA	in-vitro
CCc1ccc(C(=O)OC)cc1N	39642348	ADYSZCGUXDZDGN-UHFFFAOYSA-N	179.219	1.618	0	50	ADAA	
COC(=O)CC[C@@H]1CC[C@H](C)[C@H]1O	44143797	HJDFERCGOCSYFZ-OYNCUSHFSA-N	186.251	1.347	0	50	ADAA	
Cc1cncc(CC(=O)O)c1	44375752	CNQAFBFTQKCRFV-UHFFFAOYSA-N	151.165	1.017	0	50	ADAA	
CCNc1ccnc(Cl)c1N	48524181	SSKAATGTQVWBEN-UHFFFAOYSA-N	171.631	1.749	0	50	ADAA	
CNC(=O)Nc1cccc(F)c1	72226821	FEURWIJJWVELHB-UHFFFAOYSA-N	168.171	1.577	0	50	ADAA	
F[C@H]1CNCCCC1(F)F	110916047	IPYUDJFAFOFBEH-YFKPBYRVSA-N	153.147	1.343	0	50	ADAA	
Cc1c(F)cccc1[C@H]1COC(N)=N1	113977145	IOHOUWIYOVWGHV-SECBINFHSA-N	194.209	1.520	0	50	ADAA	
C[C@@]12CCC(=O)[C@@H]1C2	114477439	DNGLGSJXMDGAJW-FSPLSTOPSA-N	110.156	1.376	0	50	ADAA	
NC(=O)N1CC(c2ccccc2)C1	238578278	CUIFVQSUJURUHT-UHFFFAOYSA-N	176.219	1.165	0	50	ADAA	
O[C@]12C[C@@H]3[C@H]4[C@H]5C[C@H]3[C@H]1[C@@H]5C[C@@H]42	247716166	NPYFXTWXHJRJKU-DZSILCKYSA-N	162.232	1.269	0	50	ADAA	
O=C(O)C(F)(F)c1cscn1	307370987	PKVCEXAQBNSEPP-UHFFFAOYSA-N	179.147	1.320	0	50	ADAA	
FC1=CC=C=C[CH]1	328579098	PTTVRIGSUJQBPB-UHFFFAOYSA-N	95.096	1.769	0	50	ADAA	
Fc1ncc2sccc2n1	575468186	KUKHYZRTBYHFMG-UHFFFAOYSA-N	154.169	1.830	0	50	ADAA	
C=CC(=O)Nc1cc(C2CC2)no1	820437576	YYBQPIDQXRNBJK-UHFFFAOYSA-N	178.191	1.677	0	50	ADAA	
CC[C@H](F)C(=O)Nc1nccs1	1336944999	GUVWENIJINFSPN-YFKPBYRVSA-N	188.227	1.830	0	50	ADAA	
C=CC(=O)Nc1cnoc1C(C)C	1776004522	LKHJDOATUZRORR-UHFFFAOYSA-N	180.207	1.923	0	50	ADAA	
O=C1CCCCCO1	388417	PAPBSGBWRJIAAV-UHFFFAOYSA-N	114.144	1.104	0	50	ADAA	in-man
CCC[C@@H](N)[C@@H](O)c1ccccc1	1707604	JBCQBAFOLVIDBV-MNOVXSKESA-N	179.263	1.847	0	50	ADAA	in-vitro
C[C@@H](N)c1ccc2c(c1)OCCO2	3705366	ABUSRLBOAUOYSM-SSDOTTSWSA-N	179.219	1.478	0	50	ADAA	in-vitro
C1CCC(NC2CCNCC2)CC1	4312826	HVAXYVOABONBEE-UHFFFAOYSA-N	182.311	1.661	0	50	ADAA	in-vitro
CCP(=O)(CC)CSC(=N)N	4991413	AQGGDNJYJCEZGL-UHFFFAOYSA-N	194.240	1.973	0	50	ADAA	
Cc1cc(C)c(N)c(N)c1	5330544	DMEPVFSJYHJGCD-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	in-vitro
Nc1nc2cccnc2s1	8251251	OGWPHTRWLWDCOC-UHFFFAOYSA-N	151.194	1.274	0	50	ADAA	in-vitro
Cn1nc(CO)cc1-c1ccco1	12370333	XKIFRVDOWHFUHG-UHFFFAOYSA-N	178.191	1.172	0	50	ADAA	in-vitro
O=C1OCC[C@@H]1C[C@H]1CCCC[C@H]1O	12379038	WRGWBULJICLLIS-OPRDCNLKSA-N	198.262	1.491	0	50	ADAA	
NC(=O)Cc1ccccc1Cl	12973368	WBJGNXYBEZIOES-UHFFFAOYSA-N	169.611	1.368	0	50	ADAA	in-vitro
CC(=O)c1ccc(N)c(C(=O)O)c1	13548207	UHAJXWNQVHUJAH-UHFFFAOYSA-N	179.175	1.170	0	50	ADAA	in-vitro
Cn1ccnc1CC[C@H]1CCCCN1	19088966	UGZHKOHMLHYYQC-SNVBAGLBSA-N	193.294	1.495	0	50	ADAA	
CN[C@@H](C(=O)O)c1cccs1	19093533	CWIHHMWYPLTVMT-ZCFIWIBFSA-N	171.221	1.093	0	50	ADAA	in-vitro
O=C(O)CNc1ccc(F)cc1F	20232047	STWYUDQLBORQDI-UHFFFAOYSA-N	187.145	1.461	0	50	ADAA	in-vitro
CCOC(=O)c1cnc2ccccn12	35653770	YHUJITROXZCZNW-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
COC(=O)c1cccc(C)c1OC	39427963	WWWCQWYKUZAHLY-UHFFFAOYSA-N	180.203	1.790	0	50	ADAA	
COC[C@H]1COc2ccc(N)cc2O1	63772522	QCOLATNYTVJQEY-QMMMGPOBSA-N	195.218	1.055	0	50	ADAA	in-vitro
Nc1cc2c(cc1[N+](=O)[O-])CCO2	118426611	GWGYKMGAWFKSAI-UHFFFAOYSA-N	180.163	1.112	0	50	ADAA	
CC[C@H](O)c1nc(C)cs1	159500406	JOHPQMMQKTZFAZ-LURJTMIESA-N	157.238	1.895	0	50	ADAA	
CC[C@H](C)[C@@H]1N[C@@H](C(=O)O)CS1	169616489	VFUSLWYDMLQHQH-RRKCRQDMSA-N	189.280	1.148	0	50	ADAA	in-vitro
CC(C)(C(=O)O)[C@@H]1CCCCO1	219439026	QWPDACDUJRITCX-ZETCQYMHSA-N	172.224	1.666	0	50	ADAA	in-vitro
O=C(O)Cc1cccc(C2CC2)n1	238625795	UFWIMUBZDOUSGM-UHFFFAOYSA-N	177.203	1.586	0	50	ADAA	
Nc1oncc1C1CC1	257838702	MYXDSDLNICRDAU-UHFFFAOYSA-N	124.143	1.134	0	50	ADAA	
O=C(NC[C@@H]1CC12CC2)N1CC(F)C1	335274847	YZVKKEOLEGVGFK-ZETCQYMHSA-N	198.241	1.150	0	50	ADAA	
CCC1(N2CCCC2)CCNCC1	536948766	YBJUINVJJAGQNT-UHFFFAOYSA-N	182.311	1.614	0	50	ADAA	
C=CC(=O)N1CCc2ccn(C)c2C1	863970135	BASOBYWOKNVRQE-UHFFFAOYSA-N	190.246	1.096	0	50	ADAA	
C=CC(=O)N1CCO[C@@](C)(CC)C1	952884690	JUHQDIVGLQHSRI-JTQLQIEISA-N	183.251	1.200	0	50	ADAA	
C=CC(=O)N[C@H](CC)[C@@H]1CCCCO1	1353216763	VHEQDPLVSXVGHP-ZJUUUORDSA-N	197.278	1.636	0	50	ADAA	
CC[C@@H](N)Cc1ccc(C)c(O)c1	56470	ZPDWHORJHVKVPL-SNVBAGLBSA-N	179.263	1.980	0	50	ADAA	
Clc1ccc(N2CCNCC2)cc1	66019	UNEIHNMKASENIG-UHFFFAOYSA-N	196.681	1.750	0	50	ADAA	in-vitro
CS(=O)(=O)Cc1ccccc1	281115	BEARMXYKACECDH-UHFFFAOYSA-N	170.233	1.231	0	50	ADAA	
COC(=O)c1cc(C(C)=O)c(C)o1	1001715	NWZJIFQWVPVKLV-UHFFFAOYSA-N	182.175	1.577	0	50	ADAA	in-vitro
COc1cc(C)ccc1OCC(=O)O	1460021	UKBBJABLUBELSL-UHFFFAOYSA-N	196.202	1.467	0	50	ADAA	in-vitro
O=C(O)c1cc(F)nc(F)c1F	2513200	RXNORRUCMWSIQZ-UHFFFAOYSA-N	177.081	1.197	0	50	ADAA	in-vitro
COc1cccc2c1CC[C@H](N)C2	2567332	SIHPGAYIYYGOIP-VIFPVBQESA-N	177.247	1.511	0	50	ADAA	in-vitro
CCCc1cc(N)on1	2641164	NORVABBMTGHGCF-UHFFFAOYSA-N	126.159	1.209	0	50	ADAA	
Cc1cc(O)nn1-c1ccccc1	2799483	QBPBVVYCXXLMSY-UHFFFAOYSA-N	174.203	1.886	0	50	ADAA	
CCO[C@](F)(C(=O)O)C(F)(F)F	3121679	OAPYPQDPSHYGHN-SCSAIBSYSA-N	190.092	1.336	0	50	ADAA	
COC(OC)[C@@H]1CC=CCC1	3130518	KVQDLLJFLVONBT-MRVPVSSYSA-N	156.225	1.962	0	50	ADAA	
O=Cc1ncccc1Br	4208947	DCOPXKMVVJNPSW-UHFFFAOYSA-N	186.008	1.657	0	50	ADAA	in-vitro
O[C@@H]1CCCC[C@H]1N1CCCCC1	5133808	UXCABTUQGBBPPF-GHMZBOCLSA-N	183.295	1.776	0	50	ADAA	in-vitro
C[C@@H](N)Cc1cccc2c1OCO2	6036841	XOOVOZRNDZPGLF-SSDOTTSWSA-N	179.219	1.305	0	50	ADAA	in-vitro
Cc1nc2sc(C)c(C)c2c(=O)[nH]1	8763084	ONHXPYXOJCRCBR-UHFFFAOYSA-N	194.259	1.910	0	50	ADAA	in-vitro
CC(=O)c1cccnc1C	13306840	NNBYTRDSKTZTGA-UHFFFAOYSA-N	135.166	1.593	0	50	ADAA	
CCOC(=O)CN1C[C@H](C)C[C@@H](C)C1	14194612	ULMIOYNFXLYGEU-NXEZZACHSA-N	199.294	1.527	0	50	ADAA	
Cc1cc2c(cn1)C(=O)CC2	34115260	RKEYPORJJFWIGD-UHFFFAOYSA-N	147.177	1.519	0	50	ADAA	in-vitro
Sc1nnc(C2CCC2)[nH]1	37404888	JVGCHUJWNBJZMD-UHFFFAOYSA-N	155.226	1.361	0	50	ADAA	
CCOC(=O)c1cc[nH]c1	39386630	ICJYWDHNTMJKFP-UHFFFAOYSA-N	139.154	1.191	0	50	ADAA	in-vitro
OCC1=Cc2ccccc21	55167784	DZZACTIXQITJJU-UHFFFAOYSA-N	132.162	1.533	0	50	ADAA	
CCC(=O)[C@H]1CCOC1	71790329	YVODTXUQMATKMV-LURJTMIESA-N	128.171	1.002	0	50	ADAA	in-vitro
Oc1ccnc(Cl)c1	95670834	VBEHFOMFHUQAOW-UHFFFAOYSA-N	129.546	1.441	0	50	ADAA	in-vitro
CCc1nc(Cl)nn1C	107324530	MXPMGOMEIQBOCM-UHFFFAOYSA-N	145.593	1.031	0	50	ADAA	
CNc1ccc(CN)cc1NC	145134111	IYTZBUGPEKJLLU-UHFFFAOYSA-N	165.240	1.229	0	50	ADAA	
N[C@H]1CC[C@H](Nc2ccncn2)CC1	242548477	LMOYXOXLXOTNHX-KYZUINATSA-N	192.266	1.158	0	50	ADAA	
CN(C)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	250355994	ZXBMEFIUAKSVST-GUBZILKMSA-N	181.279	1.901	0	50	ADAA	
CC1(C)C[C@@H](O)C1(C)C	1857782955	FOATXEXBGJDDBX-ZCFIWIBFSA-N	128.215	1.803	0	50	ADAA	
O=C(O)CCc1ccc2c(c1)CCO2	154071	DPQFYUVHQLRVGR-UHFFFAOYSA-N	192.214	1.639	0	50	ADAA	biogenic,in-vitro
c1cncc(CNC[C@H]2CCCO2)c1	333223	BLWNGJAZCOFDTM-LLVKDONJSA-N	192.262	1.350	0	50	ADAA	in-vitro
COC1=CC=C(C(=O)O)CC=C1	343386	ZUZCCIAFURUZTI-UHFFFAOYSA-N	166.176	1.488	0	50	ADAA	
CCC[C@H]1OC[C@H](C)O1	393943	WRTYJFJOOTWPJP-BQBZGAKWSA-N	130.187	1.548	0	50	ADAA	in-vitro
N[C@@H](CSc1ccccc1)C(=O)O	403488	XYUBQWNJDIAEES-QMMMGPOBSA-N	197.259	1.191	0	50	ADAA	biogenic,in-vitro
c1ccc2nc3c(nc2c1)NON3	1504994	WHMDXBDPUHMQQS-UHFFFAOYSA-N	174.163	1.314	0	50	ADAA	
CCCCCOC=O	1697401	DIQMPQMYFZXDAX-UHFFFAOYSA-N	116.160	1.350	0	50	ADAA	endogenous,in-man
CC(=O)CC(=O)OCCC(C)C	1850874	XHRGPLDMNNGHCX-UHFFFAOYSA-N	172.224	1.555	0	50	ADAA	endogenous,in-man
OCc1cc(F)cnc1Cl	2384121	FYHQEGIVKQGQHC-UHFFFAOYSA-N	161.563	1.366	0	50	ADAA	in-vitro
C1CNC[C@H](CN2CCCC2)C1	4312795	DJMGCHHOJIKYCP-SNVBAGLBSA-N	168.284	1.082	0	50	ADAA	in-vitro
O=C1CCc2c(O)cccc2N1	6093821	UTTJAIFHRUAFED-UHFFFAOYSA-N	163.176	1.277	0	50	ADAA	in-vitro
COCCOc1ccccc1N	6678511	GGVZNGYEHJHVMK-UHFFFAOYSA-N	167.208	1.294	0	50	ADAA	in-vitro
CCCn1nc(C)cc1C(=O)OCC	9184293	OPDLMFFGOHZYEK-UHFFFAOYSA-N	196.250	1.778	0	50	ADAA	
CCc1c2cccn2cc[n+]1C	12341397	DEBOLEIPZTWPMB-UHFFFAOYSA-N	161.228	1.326	0	50	ADAA	
COC(=O)c1cccc2cn[nH]c12	14985025	GEWJEKADAXWFPY-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
CNc1cccc(Cl)n1	19801003	VPGPNOQDNGMIKA-UHFFFAOYSA-N	142.589	1.777	0	50	ADAA	in-vitro
Clc1n[nH]c2cnccc12	32301941	AENFQWPNKBSHLK-UHFFFAOYSA-N	153.572	1.611	0	50	ADAA	in-vitro
O=C1CCOc2cc(F)c(F)cc21	44563563	WGCSANGNQYZBTQ-UHFFFAOYSA-N	184.141	1.930	0	50	ADAA	in-vitro
N[C@H]1CCC[C@@](O)(C(F)(F)F)C1	57218922	IJUVZQHBPFIBHU-WDSKDSINSA-N	183.173	1.181	0	50	ADAA	
O=C(O)c1cccc2c1CCCO2	95628587	GOHXEALVTBUNGX-UHFFFAOYSA-N	178.187	1.710	0	50	ADAA	in-vitro
CC(C)OC(=O)C1(CO)CC(F)C1	95743010	KLGGTABQUOVECI-UHFFFAOYSA-N	190.214	1.049	0	50	ADAA	
COCCC/C=C/N1CCOCC1	102313468	LVKBDFKFJBWERV-HWKANZROSA-N	185.267	1.259	0	50	ADAA	
COC(=O)c1ccc(Cl)c(C=O)c1	157253002	SCKJKFNMDKHELA-UHFFFAOYSA-N	198.605	1.939	0	50	ADAA	in-vitro
C[C@@H](CO)N(C)c1ccc(F)cn1	164518133	PRGXDPGKVOXCFP-ZETCQYMHSA-N	184.214	1.038	0	50	ADAA	
CNCc1csc(C(C)(C)O)n1	201818706	QXDSMGBSRJCUTJ-UHFFFAOYSA-N	186.280	1.090	0	50	ADAA	in-vitro
CC(=O)c1cn(C)nc1C(F)F	203353829	BEZVCXLDJHKSQE-UHFFFAOYSA-N	174.150	1.560	0	50	ADAA	
N[C@@H](CO)CC1CCC(F)(F)CC1	217417342	FKYKNUUEWBNFQI-MRVPVSSYSA-N	193.237	1.522	0	50	ADAA	
CC1=C(C(=O)N2CCCO2)CCC1	306613846	LGJPIFDYGYLFON-UHFFFAOYSA-N	181.235	1.651	0	50	ADAA	
CCN[C@@H]1CCC=CCC[C@H]1O	307919258	YFKFCUULKQRIKK-NXEZZACHSA-N	169.268	1.456	0	50	ADAA	
CC[C@@H](C)[C@@](C)(N)CC(=O)OC	307971081	XTTPHCVMVZPBPS-APPZFPTMSA-N	173.256	1.313	0	50	ADAA	
C[C@H]1CNC(C)(C)[C@H](C(F)(F)F)O1	958720296	GXBNOKHBTCGDRO-NTSWFWBYSA-N	197.200	1.704	0	50	ADAA	
NC[C@H]1C(F)(F)C12CCCC2	1535543820	VRSYBGHJJKJTGI-ZCFIWIBFSA-N	161.195	1.771	0	50	ADAA	
Cc1cccc(C)c1NC(=O)[C@@H](C)N	786	BUJAGSGYPOAWEI-SECBINFHSA-N	192.262	1.589	0	50	ADAA	world
COc1cc(CCC(C)=O)ccc1O	526834	OJYLAHXKWMRDGS-UHFFFAOYSA-N	194.230	1.922	0	50	ADAA	endogenous,in-man
O=Cc1cnn(-c2ccccc2)c1	555935	PHVRLPFVPVKYOI-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	
CCOC(=O)c1ccccc1N(C)C	2534761	ORBFAMHUKZLWSD-UHFFFAOYSA-N	193.246	1.929	0	50	ADAA	
COc1cccc([C@@H](C)CN)c1	3635692	DUTAQBNSDZCPND-QMMMGPOBSA-N	165.236	1.757	0	50	ADAA	
O=C1CCc2ccc(F)cc2C1	4202736	NQMQVBHBOBSOSZ-UHFFFAOYSA-N	164.179	1.884	0	50	ADAA	in-vitro
CNCc1ccc2nccnc2c1	14628728	QRZKMXOFPHWLCH-UHFFFAOYSA-N	173.219	1.349	0	50	ADAA	
CCc1ccc(CNC)nc1	19089461	QJGRCDJXXYZILE-UHFFFAOYSA-N	150.225	1.363	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)NCC1(O)CC1	21984800	VMVAZNHAQXIGMP-UHFFFAOYSA-N	187.239	1.036	0	50	ADAA	in-vitro
Cc1nc(Cl)c2cnn(C)c2n1	26467039	ZUWDJPMVJSSBLU-UHFFFAOYSA-N	182.614	1.325	0	50	ADAA	in-vitro
O=C(O)[C@@H]1C[C@@H]1c1ccccn1	32006138	ZFZMEVZZAIRAHE-NKWVEPMBSA-N	163.176	1.270	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(F)c(N)c1	32007576	AEEYYJZRYCKESF-UHFFFAOYSA-N	182.198	1.158	0	50	ADAA	
Clc1ccc([C@@H]2CNCCN2)cc1	32499138	OTOVNNDSINVUBR-JTQLQIEISA-N	196.681	1.574	0	50	ADAA	in-vitro
C[C@H](N)c1cncc(F)c1	44463353	KTESVPWZFNAFOU-YFKPBYRVSA-N	140.161	1.240	0	50	ADAA	in-vitro
COCO[C@@H]1C(=O)CC[C@@H]2[C@H]1C2(C)C	71786894	ZUPKPQBJYMWJQY-SZEHBUNVSA-N	198.262	1.611	0	50	ADAA	
Cc1c(F)cc(C(=O)O)cc1F	75561823	DGTRDHAJCIKUSV-UHFFFAOYSA-N	172.130	1.971	0	50	ADAA	
O[C@H]1CC/C=C/CCC1	100049681	UCPDHOTYYDHPEN-CMLYIYFCSA-N	126.199	1.868	0	50	ADAA	
CC(=O)OCC1=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1	104280795	RXHIDYLJTFGYCD-FSZOTQKASA-N	190.242	1.928	0	50	ADAA	
O=C1CSC[C@@H](c2ccccc2)N1	196428710	ZAPKLQVJCWNRDC-VIFPVBQESA-N	193.271	1.591	0	50	ADAA	
CC(C)[C@]1(CO)CCCNC1	215164141	CHXUMKPVYHZWSN-SECBINFHSA-N	157.257	1.005	0	50	ADAA	
Cn1ccc2ccc(N)nc21	215598449	KWZMJNRMOMFWHW-UHFFFAOYSA-N	147.181	1.156	0	50	ADAA	in-vitro
C[C@@H]1CNCC[C@H]1CCC(=O)O	299805632	YMVSWRONJXOQPB-HTQZYQBOSA-N	171.240	1.097	0	50	ADAA	
CC1(C)CC2(C[C@@H]2N)C1	306787150	QBRPXOKKJSANTK-LURJTMIESA-N	125.215	1.524	0	50	ADAA	
C[C@H](C(=O)O)n1cccc1	106411	MTHRJNLVFAQKOG-ZCFIWIBFSA-N	139.154	1.134	0	50	ADAA	in-vitro
Cc1ccc(O)cn1	331651	DHLUJPLHLZJUBW-UHFFFAOYSA-N	109.128	1.096	0	50	ADAA	
Cc1cccc(O)c1	897141	RLSSMJSEOOYNOY-UHFFFAOYSA-N	108.140	1.701	0	50	ADAA	endogenous,in-man
CCOC(=O)CCc1ccco1	1632727	OWIWZQQFSTZZIG-UHFFFAOYSA-N	168.192	1.775	0	50	ADAA	endogenous,in-man
CC(=O)C(Cl)(Cl)Cl	1641054	SMZHKGXSEAGRTI-UHFFFAOYSA-N	161.415	1.946	0	50	ADAA	in-vitro
Cn1cccc1	1692446	OXHNLMTVIGZXSG-UHFFFAOYSA-N	81.118	1.025	0	50	ADAA	endogenous,in-man
O=C1Sc2ccccc2C1=O	1704506	MHESOLAAORBNPM-UHFFFAOYSA-N	164.185	1.502	0	50	ADAA	in-vitro
C[C@H](O)c1ccc2c(c1)OCO2	1867185	ZHKALZZEGVFZQA-LURJTMIESA-N	166.176	1.469	0	50	ADAA	in-vitro
CCc1ccccc1NC(=O)CN	2647731	FBXMXPCFQIEBBC-UHFFFAOYSA-N	178.235	1.146	0	50	ADAA	
CNC(=O)c1ccc(NC(C)=O)cc1	5378366	WMIZQOUEINYARL-UHFFFAOYSA-N	192.218	1.005	0	50	ADAA	
COCCNCc1ccsc1	6678354	FZVKCLMJDZYJHX-UHFFFAOYSA-N	171.265	1.484	0	50	ADAA	in-vitro
COc1c(F)cc(F)cc1C=O	12359214	OHIQTYCWUIZOBK-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
NCCOc1cccc2c1CCCC2	14628568	RAKKZEOBJCOVLV-UHFFFAOYSA-N	191.274	1.903	0	50	ADAA	
Clc1nccc2nccnc12	15042926	NUBUQZAPGNANJA-UHFFFAOYSA-N	165.583	1.678	0	50	ADAA	in-vitro
CCN1CCN(Cc2ccoc2)CC1	19536300	GBNIPRZPSVVWGI-UHFFFAOYSA-N	194.278	1.417	0	50	ADAA	
COc1ccc2c(c1)nc(C=O)n2C	30822806	ZMLZMIXKMFTTJQ-UHFFFAOYSA-N	190.202	1.394	0	50	ADAA	in-vitro
C[C@@H](C(=O)O)C(F)(F)F	34566699	DQOGDQIDOONUSK-REOHCLBHSA-N	142.076	1.269	0	50	ADAA	in-vitro
CCOC(=O)Cc1csc(CC)n1	34924977	KVBFDTCGTQSRNV-UHFFFAOYSA-N	199.275	1.811	0	50	ADAA	in-vitro
CCC1(CC)CNC(=S)N1	35653677	HMOWVRVERJXXER-UHFFFAOYSA-N	158.270	1.023	0	50	ADAA	
CC(=O)c1ccc2nn(C)cc2c1	36533323	PHIUTXLMCSJVNX-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	
O[C@H]1CCc2ccccc2O1	38324813	FVOOPOSZDXPIMS-SECBINFHSA-N	150.177	1.330	0	50	ADAA	
Brc1ccnc2[nH]ncc12	38538116	JVFQAGXECPOKFX-UHFFFAOYSA-N	198.023	1.720	0	50	ADAA	in-vitro
c1ccc(CNC[C@@H]2CCCN2)cc1	39414710	CKJNLWALFAFBHN-LBPRGKRZSA-N	190.290	1.528	0	50	ADAA	in-vitro
N[C@H]1CCCC2(CC2)C1	91305892	YCSRHTRDWSXDFA-ZETCQYMHSA-N	125.215	1.668	0	50	ADAA	
Cc1nc(NN)ccc1Cl	95496121	ZKTXUMXMOBVOSB-UHFFFAOYSA-N	157.604	1.329	0	50	ADAA	
C[C@H](N)[C@H]1OCCc2sccc21	117841785	LVPYWMBNEWEIQH-IMTBSYHQSA-N	183.276	1.709	0	50	ADAA	in-vitro
COB1OC(C)(C)C(C)(C)O1	169746938	JZZJAWSMSXCSIB-UHFFFAOYSA-N	158.006	1.222	0	50	ADAA	in-vitro
CC1=C([Si](C)(C)C)[C@@H]1CO	196209751	ZWGKEUBNJYCXGM-SSDOTTSWSA-N	156.301	1.802	0	50	ADAA	
CC(=O)c1cnn(C2CC2)c1	219206167	BDEMECOBXJJMIC-UHFFFAOYSA-N	150.181	1.421	0	50	ADAA	
CCn1cc2c(n1)C[C@H](C(=O)O)CC2	219835615	ZNPCNYNQJWRZET-SSDOTTSWSA-N	194.234	1.093	0	50	ADAA	
N[C@H]1CCC2(CC2)C1	238676446	QPWYPDAPDIKXFK-LURJTMIESA-N	111.188	1.278	0	50	ADAA	
CC[C@H](C)[C@H](CO)OC	238852413	FWBDMHGUNVQYON-BQBZGAKWSA-N	132.203	1.040	0	50	ADAA	
CC(C)Cn1cnc(Cl)n1	307003290	CPYFNZHQOZGRHI-UHFFFAOYSA-N	159.620	1.588	0	50	ADAA	
COC(=O)[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F	1327194900	STPFIHCMBZUFIM-QYNIQEEDSA-N	190.189	1.841	0	50	ADAA	
NC1(C(F)F)CC2(CCC2)C1	1857778924	RMRRMXWXZFDSJV-UHFFFAOYSA-N	161.195	1.913	0	50	ADAA	
CC(C)C(=O)NCc1ccccc1	29797	QHQKYJAIOSKSFL-UHFFFAOYSA-N	177.247	1.959	0	50	ADAA	
COc1ccc(N)c(OC)c1	164543	GEQNZVKIDIPGCO-UHFFFAOYSA-N	153.181	1.286	0	50	ADAA	in-vitro
Cc1ccc(N2CCOCC2)cc1	242439	OLAFVASCPJETBP-UHFFFAOYSA-N	177.247	1.832	0	50	ADAA	in-vitro
CSc1nc(C)cc(N)n1	330468	VSWNFVWHRRUHMM-UHFFFAOYSA-N	155.226	1.089	0	50	ADAA	
CCCCNC(=O)NCCCC	1719444	AQSQFWLMFCKKMG-UHFFFAOYSA-N	172.272	1.886	0	50	ADAA	in-vitro
CC(C)(O)C1CC1	1730028	ITQVACMQJLOIDS-UHFFFAOYSA-N	100.161	1.167	0	50	ADAA	in-vitro
CSc1ncc(O/C=C/CO)cn1	3130180	ZKXLIWSVHHBAJD-DUXPYHPUSA-N	198.247	1.083	0	50	ADAA	
CNCCOc1ccccc1F	4219074	MLIZRZUCXFNJMI-UHFFFAOYSA-N	169.199	1.424	0	50	ADAA	in-vitro
CC(C)(C)c1cc(C(=O)O)no1	4234926	GBFOGDDBEDQGJW-UHFFFAOYSA-N	169.180	1.670	0	50	ADAA	in-vitro
CNC(=O)c1ccc(C)c(C)c1	5546690	ALDGXLTYMWHPEV-UHFFFAOYSA-N	163.220	1.663	0	50	ADAA	
CC(=O)c1ccnc(Cl)c1	12336499	ZJCGPQZERFBGSM-UHFFFAOYSA-N	155.584	1.938	0	50	ADAA	in-vitro
Cc1ncc2ccccn12	12631430	YXYQVTCKDHMPEZ-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
CNc1nc2ccccc2c(=O)o1	13779164	DHZSTPSBUNTJIL-UHFFFAOYSA-N	176.175	1.230	0	50	ADAA	
CN(C)[C@H](CN)c1cccc(Cl)c1	19201723	MSSOZCIZQIKCDH-SNVBAGLBSA-N	198.697	1.901	0	50	ADAA	in-vitro
Cc1cc(F)ccc1NN	19401252	XFIRHGKZHMDXKJ-UHFFFAOYSA-N	140.161	1.420	0	50	ADAA	in-vitro
O=C(O)CSC1CCCC1	19504573	AQBGEIPMIKWXMG-UHFFFAOYSA-N	160.238	1.747	0	50	ADAA	in-vitro
Cc1nnc2sc(C(=O)O)c(C)n12	33503342	MNJOZCQBJCHTEM-UHFFFAOYSA-N	197.219	1.106	0	50	ADAA	
CC(C)N1CCC(C)(CN)CC1	77264135	GPSDHYLRMIKZLC-UHFFFAOYSA-N	170.300	1.456	0	50	ADAA	
c1ccc(CN2C[C@H]3C[C@H]2CN3)cc1	100131720	JPRFUVVWNBBEDI-NEPJUHHUSA-N	188.274	1.233	0	50	ADAA	in-vitro
COC(=O)[C@H]1CNc2ccsc2C1	260768064	NLODEMWSALEDEF-ZCFIWIBFSA-N	197.259	1.505	0	50	ADAA	
CCC(O)(CC)[C@H](N)C1CCC1	958528311	MIIQDQWQBVYSRD-SECBINFHSA-N	171.284	1.665	0	50	ADAA	
Cc1ncc(N)n1CC(F)(F)F	1775954927	YAUNYPJPGHVDTN-UHFFFAOYSA-N	179.145	1.336	0	50	ADAA	
CSc1nc(N)c2ccccc2n1	66120	MXRPUVYQSUYFTH-UHFFFAOYSA-N	191.259	1.934	0	50	ADAA	
CNC(=S)Nc1cccc(OC)c1	75478	QIYDZWGMJFYMGO-UHFFFAOYSA-N	196.275	1.611	0	50	ADAA	
Cc1ccc(O)c(N)c1	388269	ZMXYNJXDULEQCK-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vivo
CC1(c2cccc(N)c2)OCCO1	410272	ZXMQVZUQYHIOKO-UHFFFAOYSA-N	179.219	1.488	0	50	ADAA	in-vitro
Clc1ccc(Cn2ccnc2)cn1	1385152	SIJYMRYEGFGOJP-UHFFFAOYSA-N	193.637	1.980	0	50	ADAA	in-vitro
O=Cc1cccc2c1NCC2	1394453	SJROBXXAXJAJOG-UHFFFAOYSA-N	147.177	1.467	0	50	ADAA	
CCOC(=O)c1ccc2[nH]ncc2c1	1420666	SKABXDPLIJIWLR-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
CC(=O)CC(=O)Nc1nc(C)cs1	1620683	YTHNCQICYKCLCC-UHFFFAOYSA-N	198.247	1.369	0	50	ADAA	
CON(C)C(=O)c1ccc(F)cc1	2391843	DSUFRPVVBZLHPI-UHFFFAOYSA-N	183.182	1.459	0	50	ADAA	in-vitro
CCCCc1nc(C=O)c[nH]1	2572502	PTHGVOCFAZSNNA-UHFFFAOYSA-N	152.197	1.565	0	50	ADAA	in-vitro
C[C@@H](O)c1ccc(C(=O)O)cc1	3597288	UBXQIJLWYJGCCO-ZCFIWIBFSA-N	166.176	1.438	0	50	ADAA	
COc1cccc([C@H](C)CN)c1	3635693	DUTAQBNSDZCPND-MRVPVSSYSA-N	165.236	1.757	0	50	ADAA	
C[C@H](N)CCc1ccco1	3882374	FMXPHTQMUMXJKJ-ZETCQYMHSA-N	139.198	1.559	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC(=O)CC2	4027233	XEAPZXNZOJGVCZ-UHFFFAOYSA-N	176.215	1.753	0	50	ADAA	in-vitro
CCCCn1ccnc1CN	4244052	LXKDNTVSXMDYTF-UHFFFAOYSA-N	153.229	1.142	0	50	ADAA	
COc1ccc(OC[C@@H](C)N)cc1	4511151	FCFNBPVBEYMDKC-MRVPVSSYSA-N	181.235	1.421	0	50	ADAA	in-vitro
Cc1cc(N)c2nc(N)sc2c1	20154418	ATMSLSAMHWYQBB-UHFFFAOYSA-N	179.248	1.769	0	50	ADAA	in-vitro
Cc1cc(OCC(=O)O)ccc1N	21022785	VCADFDOGHMYFEI-UHFFFAOYSA-N	181.191	1.041	0	50	ADAA	
Cc1noc([C@@H](N)c2ccccc2)n1	21043273	MTNULYNTHZLDJX-VIFPVBQESA-N	189.218	1.426	0	50	ADAA	in-vitro
c1ncc2c(n1)CCCC2	24190125	SMSHIXOEBWOYJS-UHFFFAOYSA-N	134.182	1.355	0	50	ADAA	
O=C(O)c1ccc2ncoc2c1	26894720	FRNTUFQKHQMLSE-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	
CCC[C@H](C(=O)O)n1cccc1	29866059	BZLPDTIGSUYXES-MRVPVSSYSA-N	167.208	1.914	0	50	ADAA	in-vitro
COC(=O)c1cnccc1Cl	39248952	SNZRPPBWRSEVIU-UHFFFAOYSA-N	171.583	1.522	0	50	ADAA	in-vitro
c1ccc(CC[C@H]2CNCCN2)cc1	39952454	FRTXUSHWBSBIAT-LBPRGKRZSA-N	190.290	1.181	0	50	ADAA	in-vitro
CC(=O)C[C@H]1CC[C@@H](C)C1=O	45071433	UWUFHPCRNDIXRK-HTRCEHHLSA-N	154.209	1.581	0	50	ADAA	
Cc1nc2cc(C(=O)O)c(F)cc2[nH]1	133006594	XYQXKHCXNTVFLU-UHFFFAOYSA-N	194.165	1.709	0	50	ADAA	
COC1(CC(=O)O)CCCCC1	146185649	LHGYOSVDAXBJDX-UHFFFAOYSA-N	172.224	1.810	0	50	ADAA	
CNc1c(Cl)ncnc1SC	196084458	IPJCSPUOYKXVFK-UHFFFAOYSA-N	189.671	1.894	0	50	ADAA	
O=[N+]([O-])C1(Br)CCCC1	196171227	DXJVJDOWUQUCIQ-UHFFFAOYSA-N	194.028	1.928	0	50	ADAA	
CC(F)(F)C1(C(=O)O)CCOCC1	214759681	QPIWAKWSAQKDGU-UHFFFAOYSA-N	194.177	1.523	0	50	ADAA	
COCc1ccc(N)cc1OC	224832575	DQHVGXFMALBDQP-UHFFFAOYSA-N	167.208	1.424	0	50	ADAA	
COc1nc2c(cc1C)NCCC2	225393347	WBRNGYXMCMMMAF-UHFFFAOYSA-N	178.235	1.757	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2C[C@H]2C1	250674256	WFRDCXXZMJFGCL-QYNIQEEDSA-N	140.182	1.507	0	50	ADAA	
OC[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	306204898	XJXQVPDESHEQME-FPFOFBBKSA-N	148.152	1.270	0	50	ADAA	
CCOC(=O)c1ccc(F)c(C=O)c1	396086414	ARLNUOIGWWIBBW-UHFFFAOYSA-N	196.177	1.815	0	50	ADAA	
Cc1nsc(N2C[C@@H](C)[C@H]2C)n1	408524736	YNGSXVIKAZZVHV-PHDIDXHHSA-N	183.280	1.691	0	50	ADAA	
O=C(O)C=Cc1ccc(O)cc1	1857775730	NGSWKAQJJWESNS-UHFFFAOYSA-N	164.160	1.490	0	50	ADAA	
C=CC(=O)NCC[C@H]1CCCC[C@H]1O	1875375047	OWCUGFPRNMUQIB-NXEZZACHSA-N	197.278	1.230	0	50	ADAA	
CC(=O)c1cc(F)ccc1O	152766	KOFFXZYMDLWRHX-UHFFFAOYSA-N	154.140	1.734	0	50	ADAA	in-vitro
Nc1ccc(Br)cc1N	158488	WIHHVKUARKTSBU-UHFFFAOYSA-N	187.040	1.614	0	50	ADAA	
NCCCCCc1c[nH]cn1	1540629	MZCJWLAXZRFUPI-UHFFFAOYSA-N	153.229	1.081	0	50	ADAA	in-vitro
CC[C@@H](C)COC(C)=O	2034318	XHIUFYZDQBSEMF-ZCFIWIBFSA-N	130.187	1.596	0	50	ADAA	endogenous,in-man
COc1ccc(SCCO)cc1	2074681	UUIPIUXSQULNPE-UHFFFAOYSA-N	184.260	1.780	0	50	ADAA	
COc1cccc2c1C[C@@H](N)CS2	2599310	VORYRUKJTFFASM-SSDOTTSWSA-N	195.287	1.671	0	50	ADAA	in-vitro
Nc1nc(CN2CCCC2)cs1	2617546	UYCNPLJANDOZKX-UHFFFAOYSA-N	183.280	1.321	0	50	ADAA	in-vitro
O=C1OCC[C@@H]1C(=O)c1ccccc1	2835909	RMBQKTUTSBSOPP-SECBINFHSA-N	190.198	1.432	0	50	ADAA	
CCCCNC(=O)c1cc(C)on1	3908608	WSCVIFLDAWYBMW-UHFFFAOYSA-N	182.223	1.513	0	50	ADAA	
O=C(O)CCNc1ccccc1F	8698353	DSLJQEDRQRYPQD-UHFFFAOYSA-N	183.182	1.712	0	50	ADAA	in-vitro
O=C(Cc1ccccn1)C(F)(F)F	13284076	FBFSOQRAFJFAAK-UHFFFAOYSA-N	189.136	1.756	0	50	ADAA	
CNCCCOc1ccc(C)cc1	19094136	CXCMQFLZQKLNQA-UHFFFAOYSA-N	179.263	1.983	0	50	ADAA	in-vitro
FC1(COCc2ccccc2)COC1	38540907	DNPOMCBWQMZHKE-UHFFFAOYSA-N	196.221	1.942	0	50	ADAA	
NC[C@H]1CCCN(c2ccccn2)C1	39570915	MJGYATLGOQZTND-SNVBAGLBSA-N	191.278	1.257	0	50	ADAA	
CC[C@H](C)CNc1nnn(CC)n1	65404559	BTWYXMUSBITRNU-ZETCQYMHSA-N	183.259	1.151	0	50	ADAA	
Cc1cc(Br)nn1C	66339079	NELVNOMSYNLQGQ-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
CCOC(=O)c1cnn(C(C)(C)C)c1	66348298	RDYBTTCDGUWPKW-UHFFFAOYSA-N	196.250	1.815	0	50	ADAA	
CC(=O)N1C[C@H](C)Oc2ccccc21	71405241	FJSMUNNRYXPDCA-QMMMGPOBSA-N	191.230	1.820	0	50	ADAA	
Cc1cc(C(=O)O)cn1C	82837336	YFHWYDVJHRDYAP-UHFFFAOYSA-N	139.154	1.032	0	50	ADAA	in-vitro
COc1ccc2nc(N)oc2c1	91689980	WQMHWUZZUTWZSC-UHFFFAOYSA-N	164.164	1.419	0	50	ADAA	in-vitro
COC(=O)NCCCCNC(C)C	96027368	FZBZUVBWTBRRRC-UHFFFAOYSA-N	188.271	1.121	0	50	ADAA	
Clc1cnsc1	143139386	YHRSRHKHEVJSBL-UHFFFAOYSA-N	119.576	1.797	0	50	ADAA	
Clc1cn[nH]c1Br	196086403	SJUYPDARMRALRH-UHFFFAOYSA-N	181.420	1.826	0	50	ADAA	
c1ccc([C@@H]2CCOCN2)cc1	197045267	XVACPNIMOZAZCJ-JTQLQIEISA-N	163.220	1.695	0	50	ADAA	
O=C1OC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	203792419	DGTBPTXOXUGLAH-HSNKUXOKSA-N	152.193	1.206	0	50	ADAA	
CC(F)(F)c1cncc(N)c1	219242750	GJAAHVBFEDPISX-UHFFFAOYSA-N	158.151	1.776	0	50	ADAA	
Nc1c(O)cc(Cl)cc1F	219567731	VHVCSCFCFVSSFP-UHFFFAOYSA-N	161.563	1.767	0	50	ADAA	
C[C@]1(C(=O)O)CC(F)(F)C1(F)F	238457862	VDSKVECFNLWSIH-SCSAIBSYSA-N	186.104	1.752	0	50	ADAA	
CCc1cnnc(Cl)c1	253496072	BFFNSHLEXNWLSK-UHFFFAOYSA-N	142.589	1.692	0	50	ADAA	
C[C@@H](Cc1ccccn1)NCCF	703275656	VPAJHLXQBCADCW-VIFPVBQESA-N	182.242	1.572	0	50	ADAA	
C=CC(=O)N[C@@H]1C[C@@H](OC)C12CCC2	712917270	WVQPKXYSOTXUCG-RKDXNWHRSA-N	195.262	1.246	0	50	ADAA	
OCC12CC3CC(C1)CC(CO)(C3)C2	85547	RABVYVVNRHVXPJ-UHFFFAOYSA-N	196.290	1.558	0	50	ADAA	in-vitro
Cc1ccc(C(N)=S)cn1	124552	VBHUDUMOCHYQRM-UHFFFAOYSA-N	152.222	1.024	0	50	ADAA	in-vitro
COc1c(O)cc(C=O)cc1C=O	154988	MCKJFLUAUQBSEZ-UHFFFAOYSA-N	180.159	1.026	0	50	ADAA	
Clc1ccc2nccn2c1	170151	XQEGYCZJSVFGEE-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
CCO[C@H](CC(OC)OC)OC	2166441	GHZXJUYUMMBNHP-MRVPVSSYSA-N	178.228	1.004	0	50	ADAA	
CN(C)CCCNCc1ccccn1	2333622	PHNGOQUFEMIIAA-UHFFFAOYSA-N	193.294	1.123	0	50	ADAA	in-vitro
COc1ccc(C(N)=S)cc1OC	2540610	KAOGWKRVOAXQDX-UHFFFAOYSA-N	197.259	1.338	0	50	ADAA	
Nc1cc(-c2cccs2)no1	3603297	ZXTCNNQAVDHZHL-UHFFFAOYSA-N	166.205	1.985	0	50	ADAA	in-vitro
O=C1CNc2ccc(Cl)cc2N1	4242404	FYSLFQDLMDRXNP-UHFFFAOYSA-N	182.610	1.704	0	50	ADAA	in-vitro
COC(=O)C1=CCCCC1	4284512	KXPWRCPEMHIZGU-UHFFFAOYSA-N	140.182	1.660	0	50	ADAA	in-vitro
COc1cccc(O[C@H](C)C(=O)O)c1	4512048	QAVOEPJGKZAZIG-SSDOTTSWSA-N	196.202	1.547	0	50	ADAA	in-vitro
COc1ccc(C(C)(C)O)cc1	5440183	BFXOWZOXTDBCHP-UHFFFAOYSA-N	166.220	1.923	0	50	ADAA	in-vitro
CC[C@@H](Oc1cccc(C)c1)C(N)=O	14024017	UPUJDZOZYSGDIO-SNVBAGLBSA-N	193.246	1.638	0	50	ADAA	
Cc1nn(C)cc1Cl	16697473	OILOPOQPXXGBIR-UHFFFAOYSA-N	130.578	1.382	0	50	ADAA	in-vitro
Cc1cc(N)n(-c2ccccc2)n1	18155318	FMKMKBLHMONXJM-UHFFFAOYSA-N	173.219	1.763	0	50	ADAA	in-vitro
CCC(=O)C1CC1	32005319	JXAVVBPORYWDME-UHFFFAOYSA-N	98.145	1.376	0	50	ADAA	in-vitro
COc1nccc(Cl)c1C=O	40449738	FURZPPOFSODEOQ-UHFFFAOYSA-N	171.583	1.556	0	50	ADAA	in-vitro
Cn1cc2ccnc(Cl)c2n1	97446398	DCPPIWNZRSPSIS-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	
Cn1c(CO)ccc1C(F)(F)F	110916277	XHLKUTHWOCFSCB-UHFFFAOYSA-N	179.141	1.536	0	50	ADAA	
Cc1c2c(N)cccc2nn1C	219348152	USFDCAKXLJVBMD-UHFFFAOYSA-N	161.208	1.464	0	50	ADAA	
CCc1[nH]c(C=O)cc1C(=O)OC	584883950	UZSORDLFYJFNNA-UHFFFAOYSA-N	181.191	1.176	0	50	ADAA	
C[C@H]1CCC(=O)C[C@@H]1N1CCOCC1	725358663	AQMDKJRQTUDKKT-ONGXEEELSA-N	197.278	1.076	0	50	ADAA	
CCOC(=O)[C@H]1CCNC12CCC2	1536221421	DWDMMJJRCTWAIQ-MRVPVSSYSA-N	183.251	1.082	0	50	ADAA	
Cc1cnnc(-c2cncnc2)c1C	2356144626	GLUOEEUOVIHOEU-UHFFFAOYSA-N	186.218	1.550	0	50	ADAA	
CC(=O)Nc1nccs1	125033	WXPLRSVMGRAIGW-UHFFFAOYSA-N	142.183	1.102	0	50	ADAA	in-vitro
NC(=O)c1ccc(Cl)cc1	152995	BLNVISNJTIRAHF-UHFFFAOYSA-N	155.584	1.439	0	50	ADAA	in-vitro
C[C@H]1Cc2ccccc2C(=S)N1	311276	IIQJIUVGFDXFAC-ZETCQYMHSA-N	177.272	1.896	0	50	ADAA	
CCOC(=O)c1scnc1C	368976	WISQBJLUORKXNY-UHFFFAOYSA-N	171.221	1.628	0	50	ADAA	in-vitro
CC1=C[C@H](O)N(c2ccc(C)cc2)N1	1000062	XKDIRIKFCMKAHX-NSHDSACASA-N	190.246	1.542	0	50	ADAA	
Cc1noc(C(F)(F)F)c1C(=O)O	1039634	OVSIITLIIHGESH-UHFFFAOYSA-N	195.096	1.700	0	50	ADAA	in-vitro
c1cc[nH]c1	1691362	KAESVJOAVNADME-UHFFFAOYSA-N	67.091	1.015	0	50	ADAA	endogenous,in-man
CNCCc1c[nH]c2ccccc12	1995685	NCIKQJBVUNUXLW-UHFFFAOYSA-N	174.247	1.930	0	50	ADAA	in-man,metabolite
CO[C@H]1C=CCC1	2143306	PUNAFIBTAHETMN-LURJTMIESA-N	98.145	1.351	0	50	ADAA	
CC(=O)c1ccc(CN)cc1	2524591	SVUFTNBKCAMKND-UHFFFAOYSA-N	149.193	1.348	0	50	ADAA	
CN1CCC(=O)c2ccccc21	5850628	PFRCTAQFFQYTKL-UHFFFAOYSA-N	161.204	1.709	0	50	ADAA	in-vitro
CC/C=C\C(=O)O	13525900	YIYBQIKDCADOSF-ARJAWSKDSA-N	100.117	1.037	0	50	ADAA	in-vitro
Cn1nc(C(F)F)cc1C(=O)O	19737080	AAHYTWRSQZFZCM-UHFFFAOYSA-N	176.122	1.056	0	50	ADAA	
Cc1cc(C(=O)O)nn1C(C)C	26545645	XHVNUVQADNZGTF-UHFFFAOYSA-N	168.196	1.471	0	50	ADAA	in-vitro
NC[C@H](c1cccnc1)N1CCCC1	38860397	QOOLXOSOSUGZJN-LLVKDONJSA-N	191.278	1.177	0	50	ADAA	in-vitro
CC(=O)C[C@@H]1CC[C@@H](C)C1=O	45071437	UWUFHPCRNDIXRK-SVRRBLITSA-N	154.209	1.581	0	50	ADAA	
Clc1ccnc(NC2CC2)n1	66322947	BFFVMENGWWDLLA-UHFFFAOYSA-N	169.615	1.704	0	50	ADAA	in-vitro
CC(C)n1cc(C(=O)NCCF)cn1	77471793	FLUCXULNUUNCSB-UHFFFAOYSA-N	199.229	1.163	0	50	ADAA	
O[C@H]1C=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1	135740120	SIRXYHBXRXZGJQ-CIQUZCHMSA-N	148.205	1.355	0	50	ADAA	
COc1cc(C=O)cc(OC)c1S	141264665	DPCJJVDRQBZPOE-UHFFFAOYSA-N	198.243	1.805	0	50	ADAA	
COC(=O)[C@@]1(CN)CC12CCCCC2	215477266	KWJJSKRHHAQLDR-NSHDSACASA-N	197.278	1.459	0	50	ADAA	
O=C(O)c1c(F)cc(F)c(O)c1F	221371499	OQLHPUYOVBYIAD-UHFFFAOYSA-N	192.092	1.508	0	50	ADAA	
NCc1cc(OC(F)F)ccc1F	238675846	YERMTYDCXXCMKH-UHFFFAOYSA-N	191.152	1.886	0	50	ADAA	
Cc1cc(Cl)nc2c1nnn2C	261507747	LXRISZILPVLLDJ-UHFFFAOYSA-N	182.614	1.325	0	50	ADAA	
O=C([C@H]1CCOC1)N1CCC=C(F)C1	335967287	CDSKAWAGWGFYQE-QMMMGPOBSA-N	199.225	1.109	0	50	ADAA	
C[C@]12CCC[C@](C)(CC(=O)C1)N2	1775955314	MNJNAIZKGZUROM-AOOOYVTPSA-N	167.252	1.640	0	50	ADAA	
NC(=O)Cc1ccc(F)cc1Cl	129008	KKNGNQGKYUBBKL-UHFFFAOYSA-N	187.601	1.507	0	50	ADAA	in-vitro
CCOC(=O)CC(O)(C1CC1)C1CC1	390969	GUOPQJLNDSTQGK-UHFFFAOYSA-N	198.262	1.491	0	50	ADAA	
O[C@H]1CCCC[C@H]1[n+]1ccccc1	1685228	SEDVIBLGTIIBMN-MNOVXSKESA-N	178.255	1.450	0	50	ADAA	
c1ccc2c(c1)CCOC2	1691582	HEBMCVBCEDMUOF-UHFFFAOYSA-N	134.178	1.759	0	50	ADAA	in-vitro
O=C(O)Cc1cc(F)c(F)c(F)c1	2575058	PQGPUBAARWWOOP-UHFFFAOYSA-N	190.120	1.731	0	50	ADAA	in-vitro
CCOc1ccc(CNC)cc1	3886960	XQYGQAVOILJHDN-UHFFFAOYSA-N	165.236	1.805	0	50	ADAA	in-vitro
CC(=O)O[C@@H]1CCC[C@@H]2NCCC[C@@H]21	4955463	ZBZWFZQSKTXWNB-GARJFASQSA-N	197.278	1.470	0	50	ADAA	
Cc1ccc(N(C)C)cc1O	5930988	WSDWYMFNPPZSJX-UHFFFAOYSA-N	151.209	1.767	0	50	ADAA	
C[C@@H](NC(=O)C1CCC1)[C@H]1CCCO1	12383251	ARJGGEBMIWOUIW-PSASIEDQSA-N	197.278	1.470	0	50	ADAA	
CCOC(=O)CN1[C@@H](C)CCC[C@H]1C	14194255	JYBUIEFDKQAFSU-AOOOYVTPSA-N	199.294	1.812	0	50	ADAA	
COCOc1ccc(C(=O)O)cc1	14443495	XIFRBTZCMICRPL-UHFFFAOYSA-N	182.175	1.368	0	50	ADAA	in-vitro
COC(=O)c1cc(N)cc2[nH]ccc12	14909839	PKIUHYJRVJSXEX-UHFFFAOYSA-N	190.202	1.537	0	50	ADAA	in-vitro
CCNC(=O)Nc1ccc(O)cc1	19015518	SLPPBRLLAWJEIM-UHFFFAOYSA-N	180.207	1.534	0	50	ADAA	
N[C@@H](c1ccco1)C(F)(F)F	19093435	LCIXZGVVXOBIGC-YFKPBYRVSA-N	165.114	1.842	0	50	ADAA	in-vitro
COC(=O)Cc1cc(N)ccc1C	36294305	SYZKUNVMYMRJSV-UHFFFAOYSA-N	179.219	1.293	0	50	ADAA	in-vitro
Nc1ccc2ccc(C(=O)O)nc2c1	39083360	VVRMARFHABQOAT-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
CC(C)CCn1cc(O)cn1	95496015	UDWRDNZWVROCRQ-UHFFFAOYSA-N	154.213	1.635	0	50	ADAA	in-vitro
Oc1ccc2c(c1)COCC2	211853221	GYGRPMTVIVLWOI-UHFFFAOYSA-N	150.177	1.465	0	50	ADAA	
Cc1cnn(C(=O)N2CCCCC2)c1	222552031	OSNDHJDVIJJVOE-UHFFFAOYSA-N	193.250	1.646	0	50	ADAA	
Nc1cncc(OC(F)(F)F)c1	238606405	FQQZMLNHZGOAKN-UHFFFAOYSA-N	178.113	1.562	0	50	ADAA	
NCc1nn(C2CC2)cc1Cl	1848350286	KRONLJDQNJVDNF-UHFFFAOYSA-N	171.631	1.330	0	50	ADAA	
OCc1cncn1Cc1ccccc1	156254	GQZILHANXWXTIW-UHFFFAOYSA-N	188.230	1.424	0	50	ADAA	
C[C@@H](O)C(=O)OCc1ccccc1	392620	ZYTLPUIDJRKAAM-MRVPVSSYSA-N	180.203	1.111	0	50	ADAA	in-vitro
Cc1c(N)cccc1F	407040	SLDLVGFPFFLYBM-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vivo
Oc1nnnn1-c1ccccc1Cl	1007489	NTLCSWYRVIMNEI-UHFFFAOYSA-N	196.597	1.021	0	50	ADAA	in-vitro
CCOC(CCCN)OCC	1676358	GFLPSABXBDCMCN-UHFFFAOYSA-N	161.245	1.124	0	50	ADAA	in-vitro
OCCCCN1CCCCC1	1700500	YRISKTNAYHHICR-UHFFFAOYSA-N	157.257	1.245	0	50	ADAA	in-vitro
COc1ccc(F)c(C)n1	2384028	IJRDFWFSEYHYLN-UHFFFAOYSA-N	141.145	1.538	0	50	ADAA	in-vitro
CCNC[C@@H](O)COc1ccccc1	2466009	HFOAMOYLGQYKAQ-SNVBAGLBSA-N	195.262	1.036	0	50	ADAA	in-vitro
O=C(O)c1nc(Cl)ccc1F	2539922	YGDRQLYJJGEHCC-UHFFFAOYSA-N	175.546	1.572	0	50	ADAA	in-vitro
COc1ccc([C@@H]2CCCCN2)cn1	3734784	PZPSASQDMBLQNN-JTQLQIEISA-N	192.262	1.905	0	50	ADAA	
NC(=O)C[C@@H]1CC[C@H]2CCC[C@@H]12	4831095	FUPBFYBKGHLGFD-HRDYMLBCSA-N	167.252	1.688	0	50	ADAA	
COCCCOc1ccccc1C=O	8731418	PNJHBPLCUDFAQV-UHFFFAOYSA-N	194.230	1.914	0	50	ADAA	in-vitro
CCc1ncncc1F	16158265	AYZDRTRWCASUFO-UHFFFAOYSA-N	126.134	1.178	0	50	ADAA	in-vitro
CCCCC(=O)N1C[C@H](C)O[C@H](C)C1	18175775	DEZBVYKDIIJFKN-AOOOYVTPSA-N	199.294	1.812	0	50	ADAA	
CSc1ncc(F)cn1	30677905	WEAVCBHOSOOGMZ-UHFFFAOYSA-N	144.174	1.338	0	50	ADAA	in-vitro
COc1ccc2c(c1)CC(=O)C2	32911594	CEYJHHLKVOTTOC-UHFFFAOYSA-N	162.188	1.363	0	50	ADAA	in-vitro
O=C(O)Cc1cc(Cl)ccn1	35569922	VIROCCWDLDCQNI-UHFFFAOYSA-N	171.583	1.362	0	50	ADAA	
COc1cc(C(C)=O)ccn1	39069529	BFAGDLUNNOGOSS-UHFFFAOYSA-N	151.165	1.293	0	50	ADAA	in-vitro
OC12CC[C@H]3CC[C@H](CC1)C32	45069752	DSJRZUKMRBVKHA-LGUIWLBCSA-N	152.237	1.948	0	50	ADAA	
Nc1nc2cc(F)c(F)cc2o1	62498575	WDSCAEDSVIVMAG-UHFFFAOYSA-N	170.118	1.688	0	50	ADAA	
COc1cccc2nc(O)ncc12	62718778	VGTBVSZAOWRHPY-UHFFFAOYSA-N	176.175	1.344	0	50	ADAA	
CCOC(=O)c1ccc2cn[nH]c2c1	66351905	QKEIGRHNDNLBNJ-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	in-vitro
Nc1cc(F)c2c(c1)CCC(=O)N2	84446113	OANTZUNFLOYHAH-UHFFFAOYSA-N	180.182	1.293	0	50	ADAA	in-vitro
O=Cc1cc2c(cn1)OCCC2	96032020	DSOLBHZRAGNEPO-UHFFFAOYSA-N	163.176	1.219	0	50	ADAA	in-vitro
O=c1[nH]cc(O)c2ccccc12	100038324	KOJRWXLHYKLCFJ-UHFFFAOYSA-N	161.160	1.234	0	50	ADAA	
CNC(=O)[C@H](N)CC1CCCCC1	140662349	XCFBACFYVCYJCG-SECBINFHSA-N	184.283	1.030	0	50	ADAA	
CC[C@@H]1CC[C@H](N)C[C@@H]1C(=O)OC	144973792	XZDABKUEPPUANI-VGMNWLOBSA-N	185.267	1.313	0	50	ADAA	
CC(=O)c1cccc2oc(N)nc12	228902908	HOEGUQOIGSPUSN-UHFFFAOYSA-N	176.175	1.613	0	50	ADAA	
CO[C@@H]1CCN[C@@H]1c1ccccc1	238326603	XEVDJZZEWCBKTG-GHMZBOCLSA-N	177.247	1.736	0	50	ADAA	
O=C(O)C1CC(Nc2ccccc2)C1	259645493	GWCQYTUYJSTWKA-UHFFFAOYSA-N	191.230	1.962	0	50	ADAA	
NCCC[C@H]1CC1(F)F	575494029	TYTCYASINZODPO-YFKPBYRVSA-N	135.157	1.381	0	50	ADAA	
C=CC(=O)N[C@@H](C)[C@H]1CC1(F)F	952885085	XQSBHPAVKQJTOD-NTSWFWBYSA-N	175.178	1.332	0	50	ADAA	
N[C@@H]1CCC[C@]23OCC[C@H]2C[C@@H]13	1535645458	ADHIRBIGUQMHRR-QEYWKRMJSA-N	167.252	1.293	0	50	ADAA	
CCC[C@H]1CN=C(NC(CC)CC)N1	1875280671	MWUKICGRWSJMPP-JTQLQIEISA-N	197.326	1.893	0	50	ADAA	
COC(=O)c1ccc(C)cc1O	395010	UITFCFWKYAOJEJ-UHFFFAOYSA-N	166.176	1.487	0	50	ADAA	fda
C[C@@H](N)c1ccccn1	801641	PDNHLCRMUIGNBV-ZCFIWIBFSA-N	122.171	1.101	0	50	ADAA	in-vitro
CC(=O)CC(C)C	1482107	NTIZESTWPVYFNL-UHFFFAOYSA-N	100.161	1.622	0	50	ADAA	endogenous,in-man
Nc1c(Cl)ncnc1Cl	1581331	NIGDWBHWHVHOAD-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
Clc1nnc2ccccn12	1695123	NTMZRYSIBSLHLD-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
CCO[P@H](=O)OC	2039213	IEORRSZCJFBHIV-UHFFFAOYSA-N	124.076	1.059	0	50	ADAA	
CC(C)C[C@H]1OC[C@H](C)O1	2561202	PDVLTWPJDBXATJ-YUMQZZPRSA-N	144.214	1.794	0	50	ADAA	endogenous,in-man
CCn1cc([C@H](C)N)c(C)n1	2732149	LBPWIVHXGHWTHG-LURJTMIESA-N	153.229	1.231	0	50	ADAA	in-vitro
CO[C@H]1CCC=CO1	3861323	XCYWUZHUTJDTGS-ZCFIWIBFSA-N	114.144	1.283	0	50	ADAA	
NCCc1nc2cc(Cl)ccc2[nH]1	4244024	WKDCEGOIWKEIGY-UHFFFAOYSA-N	195.653	1.718	0	50	ADAA	
Cc1nc(Br)cn1C	4352756	FZRKTLGQQTWOMJ-UHFFFAOYSA-N	175.029	1.491	0	50	ADAA	in-vitro
CC(=O)N1c2ccc(N)cc2C[C@@H]1C	4951401	AMGUMEGDMJDXLL-ZETCQYMHSA-N	190.246	1.566	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](C)C1N	6030914	KSGAAWJLYHYMLT-RNFRBKRXSA-N	127.231	1.770	0	50	ADAA	in-vitro
O=C(O)[C@H]1C=Cc2ccccc2C1	6117364	NBKWXLWDPCYIHD-JTQLQIEISA-N	174.199	1.957	0	50	ADAA	
CC(=O)Nc1ccc(Cl)cc1N	8732404	FOIBPMNXVLDNPX-UHFFFAOYSA-N	184.626	1.881	0	50	ADAA	in-vitro
CSc1ccc([C@@H](N)CO)cc1	12404593	SISQHIHFZXIWAT-VIFPVBQESA-N	183.276	1.401	0	50	ADAA	in-vitro
CN[C@@H](C)CC(C)C	12896190	OJFLJUCXLKCIHU-ZETCQYMHSA-N	115.220	1.640	0	50	ADAA	in-vitro
NC(=S)N1CCCCCC1	15016499	QSQNPWDEVCHJJC-UHFFFAOYSA-N	158.270	1.106	0	50	ADAA	in-vitro
CCOc1nc(N)nc(C)c1CC	19092300	UKWHWWMGNUOABG-UHFFFAOYSA-N	181.239	1.328	0	50	ADAA	in-vitro
Cc1ccc(CNCCN(C)C)s1	19872000	ZIUFETONSNKEIK-UHFFFAOYSA-N	198.335	1.708	0	50	ADAA	
C1CC[C@@H]([C@H]2CCCCN2)NC1	21302758	CLBJZAWCBRAMRZ-AOOOYVTPSA-N	168.284	1.271	0	50	ADAA	in-vitro
NCC[C@@H]1CNc2ccccc21	27518978	ZIMNJHFFARFXNK-MRVPVSSYSA-N	162.236	1.545	0	50	ADAA	
O=Cc1cnc2ccc(Cl)cn12	38537229	FSRZPMAKLOSLMT-UHFFFAOYSA-N	180.594	1.800	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N(C)C)nc1	38540880	RSMUJSRGEWAEHO-UHFFFAOYSA-N	194.234	1.324	0	50	ADAA	
Nc1ccnc(Br)c1N	42750068	XXYYHVZFUOKDPI-UHFFFAOYSA-N	188.028	1.009	0	50	ADAA	in-vitro
Cn1cccnc1=S	59229726	OUKHMDBDWXLJHT-UHFFFAOYSA-N	126.184	1.150	0	50	ADAA	
CCCCNCCc1cnccn1	96027026	DQTRFEQBKYZQDP-UHFFFAOYSA-N	179.267	1.409	0	50	ADAA	
C[C@@H]1C(=O)Nc2ccccc21	100011232	BBZCPUCZKLTAJQ-LURJTMIESA-N	147.177	1.742	0	50	ADAA	endogenous,in-vitro
O=S1[C@H]2C=CC=C[C@H]1C=C2	101044305	VFUVLEMUPAALBL-YUMQZZPRSA-N	152.218	1.168	0	50	ADAA	
O=C(O)CC12CC(C1)C2	104697249	ZXUMFNBFVORNQL-UHFFFAOYSA-N	126.155	1.261	0	50	ADAA	in-vitro
Cc1ccc(CO[C@H](C)C(=O)O)cc1	134139564	CDCUWTPAILBRKG-SECBINFHSA-N	194.230	1.985	0	50	ADAA	in-vitro
O=C1C[C@@H]2C[C@@H]3CC(=O)[C@@H]4[C@@H]1[C@@H]2[C@H]43	247853300	IFDAAQVTZNVJIS-ICWXIHQDSA-N	176.215	1.047	0	50	ADAA	
CC1(C)C[C@H]2C[C@H](O)[C@H]1C2	256343345	LRRVODUFJVBLJK-PRJMDXOYSA-N	140.226	1.803	0	50	ADAA	
O=C(Nc1ccc(F)cc1)[C@H]1CCN1	307595906	LTVHZPXOXJVSQP-SECBINFHSA-N	194.209	1.126	0	50	ADAA	
C[C@@H](O)c1cnc(Cl)nc1	498050817	FOCGRSGPIGTELP-SCSAIBSYSA-N	158.588	1.183	0	50	ADAA	in-vitro
CCC1(N2CCC2)CCNCC1	536953631	IAYWDMRAEZRGIB-UHFFFAOYSA-N	168.284	1.224	0	50	ADAA	
CC1(C)CCCO[C@@H]1CCN	1554770920	OJHFXJYQQCFGOQ-MRVPVSSYSA-N	157.257	1.540	0	50	ADAA	
CN(C)C(=O)Oc1cccnc1	13539	VZELUFSMNDBCBO-UHFFFAOYSA-N	166.180	1.142	0	50	ADAA	in-vitro
Nc1nc2ccc(O)cc2s1	330070	VLNVTNUTGNBNBY-UHFFFAOYSA-N	166.205	1.584	0	50	ADAA	in-vitro
CO[C@@H]1CCCC[C@@H]1OC(C)=O	397584	LSOLQEYCFGSFGP-BDAKNGLRSA-N	172.224	1.507	0	50	ADAA	
COC(=O)c1ccc2c(c1)OCO2	397788	QCHGUEIECOASJU-UHFFFAOYSA-N	180.159	1.202	0	50	ADAA	in-vitro
CC(C)NC[C@H](O)Cc1ccccc1	2016762	SHNJNXNMYKGBGP-GFCCVEGCSA-N	193.290	1.588	0	50	ADAA	
CCOP(C)(=O)OCC	2031441	NYYLZXREFNYPKB-UHFFFAOYSA-N	152.130	1.882	0	50	ADAA	in-vitro
O=C1C[C@H](C(=O)O)Cc2ccccc21	2042877	UYNMKOITXUEVCZ-MRVPVSSYSA-N	190.198	1.516	0	50	ADAA	in-vitro
c1cncc(C[C@H]2CCCNC2)c1	2529115	RQPORSMWGTWDPN-LLVKDONJSA-N	176.263	1.624	0	50	ADAA	in-vitro
CCCN(C)CCC	2564045	UVBMZKBIZUWTLV-UHFFFAOYSA-N	115.220	1.738	0	50	ADAA	in-vitro
Fc1ccc(F)c(F)n1	2585565	HRLIANGJWPJFKW-UHFFFAOYSA-N	133.072	1.499	0	50	ADAA	in-vitro
O=C(O)C(F)(F)C(F)(F)Cl	4015773	XJRMCFMZGRJXEZ-UHFFFAOYSA-N	180.484	1.538	0	50	ADAA	in-vitro
O=C(O)c1nc2ccc(F)cc2[nH]1	4453806	TYXHLKWWJIWESF-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
OCc1nc2cc(Cl)ccc2[nH]1	5027641	NIWRFQPRPJVQLO-UHFFFAOYSA-N	182.610	1.709	0	50	ADAA	in-vitro
C1C[C@@H]2CNC[C@H]2C1	5134522	UZHVXJZEHGSWQV-RNFRBKRXSA-N	111.188	1.006	0	50	ADAA	in-vitro
Cc1ccnc2[nH]ccc12	5331152	KEBIZMQVCXHCGN-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	in-vitro
CCCc1nc(C)cc(NCCO)n1	6702844	ABIPLWRKMDPWKQ-UHFFFAOYSA-N	195.266	1.142	0	50	ADAA	in-vitro
COc1c(F)cc(F)cc1CN	12359231	PHBIWWNJQFWDJK-UHFFFAOYSA-N	173.162	1.432	0	50	ADAA	
CCCCn1ccnc1	15865916	MCMFEZDRQOJKMN-UHFFFAOYSA-N	124.187	1.683	0	50	ADAA	in-vitro
CNCCC1CCOCC1	19089194	AFRJSXZUSJELQD-UHFFFAOYSA-N	143.230	1.023	0	50	ADAA	in-vitro
CC(C)[C@@H](N)c1ccccn1	19091467	DQKQDUXKROXADZ-SECBINFHSA-N	150.225	1.737	0	50	ADAA	in-vitro
O=C1CCCN1Cc1cccnc1	34490603	YPKLGBBSEAWDKK-UHFFFAOYSA-N	176.219	1.204	0	50	ADAA	
O=C(O)C1=C(C(=O)O)CCCCC1	45072012	XDKMAXIVJSYCOO-UHFFFAOYSA-N	184.191	1.416	0	50	ADAA	
COc1ccc(F)c(CC(=O)O)c1	75902405	FQQPGAGVFVTCDB-UHFFFAOYSA-N	184.166	1.461	0	50	ADAA	in-vitro
Cc1cc(F)c(C(=O)O)cc1N	83137578	XKFQESCOAFBXJW-UHFFFAOYSA-N	169.155	1.415	0	50	ADAA	
COC(=O)C[C@]1(N)CCCC[C@H]1C	86851472	RUVZBTIAPZOJOK-PSASIEDQSA-N	185.267	1.457	0	50	ADAA	
CC(=O)c1cc(Cl)nc(Cl)n1	95764126	QWFPWSVCWFERSW-UHFFFAOYSA-N	191.017	1.986	0	50	ADAA	
CC(C)(N)Cc1cccc(C(=O)O)c1	96027726	VWQKCPGGMJSPCT-UHFFFAOYSA-N	193.246	1.665	0	50	ADAA	
O=C1N[C@@H]2[C@H]1C=CCC[C@H]1C[C@H]12	104281115	PGULKXCUSMIPFI-JQCXWYLXSA-N	163.220	1.087	0	50	ADAA	
C[C@H]1COc2c(C(=O)O)cccc21	136823108	DACOAIIJQVVQAQ-LURJTMIESA-N	178.187	1.881	0	50	ADAA	in-vitro
C[Si](C)(CO)c1ccccc1	169818024	XXCIJQOGSMJYSD-UHFFFAOYSA-N	166.296	1.134	0	50	ADAA	
NC(=O)c1ccc2c(c1)[C@@H]1C[C@@H]3[C@H]2[C@H]31	247710136	IPOLIFSEIXTGBB-VLEAKVRGSA-N	185.226	1.616	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@@H]1N1CCCC1	725361124	LTILQONBUWOUMO-KOLCDFICSA-N	181.279	1.840	0	50	ADAA	
CC1(C)CC(O)([C@@H](N)C(C)(C)C)C1	958528616	WUSYKWSCBFWVCR-QMMMGPOBSA-N	185.311	1.911	0	50	ADAA	
CC[C@H](N)[C@@]1(O)CC(C)(C)C[C@@H]1C	958528773	VCXHQRAIDLGOQF-ATZCPNFKSA-N	185.311	1.911	0	50	ADAA	
C1C[C@H]2[C@@H](C1)CNC21CC1	1772717185	FBFDRYFPYGMCCK-YUMQZZPRSA-N	137.226	1.539	0	50	ADAA	
C1CS[C@@H]2CCNC[C@@H]2C1	1857783586	ZXJTYYVLUDPLNM-JGVFFNPUSA-N	157.282	1.492	0	50	ADAA	
CCc1c(C)sc(N)c1C(=O)OC	439063	ODDNCALHGKYZJB-UHFFFAOYSA-N	199.275	1.988	0	50	ADAA	in-vitro
O[C@@H]1C=Cc2ccccc2[C@H]1O	1529975	QPUHWUSUBHNZCG-NXEZZACHSA-N	162.188	1.108	0	50	ADAA	in-man
CCC(=O)C(F)(F)F	1675401	QBVHMPFSDVNFAY-UHFFFAOYSA-N	126.077	1.528	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCOCC2)s1	3202727	MWCGENRKAMIZLZ-UHFFFAOYSA-N	197.259	1.397	0	50	ADAA	in-vitro
C[C@H]1CCCCC1=O	3860605	LFSAPCRASZRSKS-LURJTMIESA-N	112.172	1.766	0	50	ADAA	endogenous,in-man
CCCc1cc(C(N)=S)ccn1	3874803	VRDIULHPQTYCLN-UHFFFAOYSA-N	180.276	1.668	0	50	ADAA	world
c1ccc2nc3[nH]cnc3nc2c1	4058553	FCTIZUUFUMDWEH-UHFFFAOYSA-N	170.175	1.506	0	50	ADAA	
O=C(O)CCn1ncc2c1CCCC2	12428355	MPVUUVBXIBMYNJ-UHFFFAOYSA-N	194.234	1.237	0	50	ADAA	
O=CNc1ccccc1	13550498	DYDNPESBYVVLBO-UHFFFAOYSA-N	121.139	1.255	0	50	ADAA	in-vitro
N[C@H](c1cccnc1)C(F)(F)F	14808122	ROWMBYANNAKARY-ZCFIWIBFSA-N	176.141	1.644	0	50	ADAA	in-vitro
COc1nccc2[nH]ccc12	14985698	LNIKWYIVQUDQTM-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
Nc1ccc2cccnc2c1	15884429	RZAUIOKDXQWSQE-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CC[C@H]1O	17377354	CKPQAKDCQGMTSO-GJMOJQLCSA-N	128.215	1.803	0	50	ADAA	in-vitro
N[C@H](c1cccnc1)C1CC1	17786902	FSWNPAICGSWQJU-VIFPVBQESA-N	148.209	1.491	0	50	ADAA	in-vitro
Fc1ccc2nccn2c1	18555974	ORLNGHHPODFQRV-UHFFFAOYSA-N	136.129	1.473	0	50	ADAA	in-vitro
CC1(C)NC(=S)C(C)(C)N1	20230756	BOXUTHGPSCJJCG-UHFFFAOYSA-N	158.270	1.021	0	50	ADAA	in-vitro
CCCCc1nnc(CCCC)n1N	34275779	BASFOKKHWVKTTF-UHFFFAOYSA-N	196.298	1.677	0	50	ADAA	
Sc1nc2cnccc2s1	34498803	WWMAXWYCUREYBE-UHFFFAOYSA-N	168.246	1.980	0	50	ADAA	in-vitro
Cc1ccc2cc[nH]c(=O)c2c1	34628558	ZLTCEYHTNOZGIS-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
O=Cc1c[nH]c2ncc(F)cc12	38534088	RPBDGPLCGCJDOM-UHFFFAOYSA-N	164.139	1.515	0	50	ADAA	
CCCC[S@@](=O)O	38859358	DCBILZQETXFXAY-UHFFFAOYSA-N	122.189	1.008	0	50	ADAA	
C[C@H]1C(=O)Nc2ncccc21	65743267	CBWBAYHNXLTJPQ-RXMQYKEDSA-N	148.165	1.137	0	50	ADAA	in-vitro
O=c1[nH]ccc2ccn(CC3CC3)c12	71417457	VBTYDOFIAVJCIF-UHFFFAOYSA-N	188.230	1.740	0	50	ADAA	
Nc1cccc(F)c1C=O	74938159	DRYBIYUFOUZEOK-UHFFFAOYSA-N	139.129	1.220	0	50	ADAA	in-vitro
CC1(C)CNCCC1(F)F	79034213	ZIHGCCDYIDGETL-UHFFFAOYSA-N	149.184	1.641	0	50	ADAA	in-vitro
CC1(C)CC(=O)C1	87222723	QKBARYIIIXIZGP-UHFFFAOYSA-N	98.145	1.376	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N1CCSC1	95933283	XMOPVCIMGZUNNI-UHFFFAOYSA-N	189.280	1.928	0	50	ADAA	
CO[C@H]1CC[C@@H](C(=O)O)CC1	117692953	WKILSRYNRQGRMA-LJGSYFOKSA-N	158.197	1.276	0	50	ADAA	
Nc1ccc(CC(=O)O)cc1Cl	140447453	RNPFHSPLVUBKAU-UHFFFAOYSA-N	185.610	1.549	0	50	ADAA	in-vitro
NCc1ccc(CCCC(=O)O)cc1	166976731	ATMDYOPRMODGEY-UHFFFAOYSA-N	193.246	1.553	0	50	ADAA	
COC(=O)c1cc(C(F)(F)F)c[nH]1	204325262	IBNQQPVXYXKOSK-UHFFFAOYSA-N	193.124	1.820	0	50	ADAA	
O=C1O[C@@H]2CCC[C@@H]2[C@H]2COCCN12	238852621	GPDIDFNANQPPKY-IWSPIJDZSA-N	197.234	1.006	0	50	ADAA	in-vitro
C=CC(=O)OC[C@@H]1CC[C@H]2O[C@H]2C1	255969873	DPTGFYXXFXSRIR-HLTSFMKQSA-N	182.219	1.283	0	50	ADAA	in-vitro
C[Si](C)(C)CN1CCC[C@H]1CN	401701375	ZRRYXCIPRFOJCJ-VIFPVBQESA-N	186.375	1.287	0	50	ADAA	
C[C@@H](N)[C@@H]1COc2cc(O)ccc2C1	675063669	KBAAQSVDUQACAF-APPZFPTMSA-N	193.246	1.291	0	50	ADAA	
NC[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F	958536077	CGMSUEJEXOQAGJ-QYNIQEEDSA-N	161.195	1.627	0	50	ADAA	
CC1(C)CCCO[C@H]1CC(=O)O	1554770958	USNMHWNWOFHPTG-ZETCQYMHSA-N	172.224	1.666	0	50	ADAA	
COCc1nc([C@@H]2CCCCO2)n[nH]1	1776006446	PSPVRZQZCXLRDP-ZETCQYMHSA-N	197.238	1.193	0	50	ADAA	
CC(C)CC[n+]1ccc(C(N)=O)cc1	394263	DCAUWPMFSVTNPN-UHFFFAOYSA-O	193.270	1.119	0	50	ADAA	
COC(=O)c1cccc(OC)c1OC	402351	MGLIMPUPAKQITQ-UHFFFAOYSA-N	196.202	1.490	0	50	ADAA	in-vitro
COC(=O)[C@@H](OC)c1ccccc1	409663	SMHXGVJSDWUGKC-VIFPVBQESA-N	180.203	1.547	0	50	ADAA	in-vitro
OCC1Cc2ccccc2C1	1589726	ULVJTHHSGWAIOA-UHFFFAOYSA-N	148.205	1.394	0	50	ADAA	in-vitro
CC(=O)C1(C)CC1	1627116	OQBCJXUAQQMTRW-UHFFFAOYSA-N	98.145	1.376	0	50	ADAA	
O=C1NC(=O)c2c(Cl)cccc21	1634272	APOAEMIYHVGWEZ-UHFFFAOYSA-N	181.578	1.224	0	50	ADAA	in-vitro
CC(=O)CC(=O)OC(C)(C)C	1675679	JKUYRAMKJLMYLO-UHFFFAOYSA-N	158.197	1.307	0	50	ADAA	in-vitro
N[C@@H](Cc1cccc(Cl)c1)C(=O)O	2572523	JJDJLFDGCUYZMN-QMMMGPOBSA-N	199.637	1.294	0	50	ADAA	in-vitro
c1ccc2c(c1)CNC2	4111883	GWVMLCQWXVFZCN-UHFFFAOYSA-N	119.167	1.290	0	50	ADAA	investigational
CCOC(=O)CC[C@@H]1CCC(=O)O1	4759349	KUKNMYNDDJSCRX-SSDOTTSWSA-N	186.207	1.035	0	50	ADAA	
O=C1CC(=O)N[C@H](c2ccccc2)C1	6575623	IBYLHJWZATWPEB-JTQLQIEISA-N	189.214	1.207	0	50	ADAA	in-vitro
Cc1ccn2ccnc2c1	12356995	IQDUNRGHZFBKLT-UHFFFAOYSA-N	132.166	1.643	0	50	ADAA	in-vitro
Cc1cc2cn[nH]c2cn1	18561897	NGMNOLUZNGMBAI-UHFFFAOYSA-N	133.154	1.266	0	50	ADAA	in-vitro
Cc1cccnc1N1CCCNCC1	19015162	ATUSBQCZIPECGZ-UHFFFAOYSA-N	191.278	1.190	0	50	ADAA	in-vitro
CNCCOc1c(C)cccc1C	19094202	KFWKGYLRGRMIES-UHFFFAOYSA-N	179.263	1.902	0	50	ADAA	in-vitro
CCn1cnc2ncccc21	24409643	IDQBZQRENYYJCR-UHFFFAOYSA-N	147.181	1.451	0	50	ADAA	
Cn1ncc2cc(C(=O)O)ccc21	31892956	VWIWCHCBXWBREL-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCCN(C(C)C)C1	34184533	ILEWGMFFMZYVCG-SNVBAGLBSA-N	199.294	1.670	0	50	ADAA	
O=C1CCc2c(F)ccc(O)c21	34514787	SCUZCYGMCGKOPP-UHFFFAOYSA-N	166.151	1.660	0	50	ADAA	
O[C@@H]1CCC[C@H]1NCc1ccccc1	37489889	FEGVMDAESGIXLU-VXGBXAGGSA-N	191.274	1.690	0	50	ADAA	in-vitro
CCc1ccc(C(=O)NC)cc1	39063509	QDDXVDKSCWSDHK-UHFFFAOYSA-N	163.220	1.609	0	50	ADAA	
CC(=O)c1nc(C)co1	39068151	QWCWQBUXEVVGJY-UHFFFAOYSA-N	125.127	1.186	0	50	ADAA	in-vitro
CCOC(=O)Cn1ccnc1CC	41392111	SVJZYAZXNRFUCQ-UHFFFAOYSA-N	182.223	1.009	0	50	ADAA	
CC(C)c1cnccc1N	69841124	QCXAZPBETOAZBK-UHFFFAOYSA-N	136.198	1.787	0	50	ADAA	
Cc1cc2[nH]ncc2c(Cl)n1	89220043	OHSIWTLJMVJMJD-UHFFFAOYSA-N	167.599	1.920	0	50	ADAA	in-vitro
COCCN[C@H]1C[C@H]2CC[C@H]1C2	104835625	GHZNQJRLUKFAMM-GUBZILKMSA-N	169.268	1.411	0	50	ADAA	in-vitro
COC(=O)c1cc(C=O)ccc1C	139772385	MIIQLLBCEKFYBZ-UHFFFAOYSA-N	178.187	1.594	0	50	ADAA	in-vitro
CCCCCCOC(=O)COC	139824658	QJGFFKKLJRHCMV-UHFFFAOYSA-N	174.240	1.756	0	50	ADAA	
CCc1cccn2ccnc12	143642362	UDUAVYJWICMWEY-UHFFFAOYSA-N	146.193	1.897	0	50	ADAA	
C[C@H]1COc2ccccc2[C@@H]1C(=O)O	168112062	TWCPHIMFILAPOL-OIBJUYFYSA-N	192.214	1.883	0	50	ADAA	
O=C(O)[C@@H]1C[C@@H]2CCC[C@H]21	196644829	NBQCQUSYFDWNAG-RRKCRQDMSA-N	140.182	1.507	0	50	ADAA	
NC[C@H]1C[C@@H]2C=CC[C@@H](C2)C1	238566452	VREBMKOEPSSHKO-UTLUCORTSA-N	151.253	1.938	0	50	ADAA	
CCOC(=O)c1c[nH]c2ccncc12	238730485	CZFYYRRZKSOARC-UHFFFAOYSA-N	190.202	1.740	0	50	ADAA	
CC[C@]1(O)C[C@H](C)N(C)C[C@H]1C	239433080	XEOCATJPKSQIPI-UTLUCORTSA-N	171.284	1.488	0	50	ADAA	
c1ccc2c(c1)CC1(CCNCC1)N2	257838651	LKMVGIKWEDHMON-UHFFFAOYSA-N	188.274	1.777	0	50	ADAA	
C[C@H](F)CCNCc1cccnn1	1875272602	RFMWXSFSGRPRSI-QMMMGPOBSA-N	183.230	1.314	0	50	ADAA	
CC(C)NS(=O)(=O)c1ccccc1	1666837	QKIWHADSHFVRFN-UHFFFAOYSA-N	199.275	1.373	0	50	ADAA	in-vitro
CNCCOc1ccc(F)cc1	4219079	VZQSZMVYSMWEOC-UHFFFAOYSA-N	169.199	1.424	0	50	ADAA	in-vitro
CCn1nc(C)c([C@@H](C)N)c1C	6674606	QKZKNPUAVZUVON-ZCFIWIBFSA-N	167.256	1.540	0	50	ADAA	
Cc1cc(C)n([C@H](C)CCN)n1	12357761	SUCOQMBDEKSPDE-MRVPVSSYSA-N	167.256	1.410	0	50	ADAA	
CCC(CC)NC(=O)c1cc(C)on1	16602962	YMSDTJIHYLKQPO-UHFFFAOYSA-N	196.250	1.901	0	50	ADAA	
COC(=O)[C@H](N)c1cccc(C)c1	19093415	HPQOSIYPZHTTTE-SECBINFHSA-N	179.219	1.168	0	50	ADAA	in-vitro
CC[C@@H]1CCC[C@H]1N	22129981	VFMPCBSRNCHHKO-RNFRBKRXSA-N	113.204	1.524	0	50	ADAA	in-vitro
CNCc1ccn(-c2ccccc2)n1	35452545	QJNLIJWRMKGZAO-UHFFFAOYSA-N	187.246	1.592	0	50	ADAA	in-vitro
C[C@]1(O)CCN(Cc2ccccc2)C1	38526292	SSWHTEXLCLEUBQ-LBPRGKRZSA-N	191.274	1.643	0	50	ADAA	in-vitro
O=C(O)c1ncoc1[C@H]1CCCO1	43304522	ZLZBXGNDIVSVBY-RXMQYKEDSA-N	183.163	1.224	0	50	ADAA	
O=C1COc2ccc(Cl)cc2C1	49588537	XRBIZKTYVWJBDA-UHFFFAOYSA-N	182.606	1.844	0	50	ADAA	
C[C@H](CN(C)c1ccccc1)C(=O)O	49807083	TUHDVYVSPCSJTP-SECBINFHSA-N	193.246	1.844	0	50	ADAA	
C1=CCCC=C1	50878212	MGNZXYYWBUKAII-UHFFFAOYSA-N	80.130	1.893	0	50	ADAA	in-vitro
CC(=O)N[C@H](CC(=O)O)C(C)(C)C	136678027	ZDHWPWVYGVILCY-SSDOTTSWSA-N	187.239	1.012	0	50	ADAA	
COc1nc(CN)ccc1Cl	214942899	ZRTDAOKFWXTGSE-UHFFFAOYSA-N	172.615	1.202	0	50	ADAA	
CN(C)c1nccc2c1CCCN2	215665896	JYQRFNVJLWDQRA-UHFFFAOYSA-N	177.251	1.506	0	50	ADAA	
CC[C@@H]1CCCCN1C[C@H]1CCNC1	247722317	BKQGLRKYQKWJGE-NWDGAFQWSA-N	196.338	1.860	0	50	ADAA	
CC1=C(C)S#CN1	575096261	PDIMGWGYJLGZPT-UHFFFAOYSA-N	113.185	1.491	0	50	ADAA	
CC(C)(C)c1cn(CC2CC2)nn1	585091481	GCFBUPWCUJZWDK-UHFFFAOYSA-N	179.267	1.986	0	50	ADAA	
Nc1nnc(-c2cccc(F)c2)s1	382954	HIUFXEMEPWWSHH-UHFFFAOYSA-N	195.222	1.926	0	50	ADAA	in-vitro
Cc1ccc(C)c(NN)c1	389494	XTXWNXNOTJBIIN-UHFFFAOYSA-N	136.198	1.589	0	50	ADAA	in-vitro
CCOc1ccccc1O	404747	MOEFFSWKSMRFRQ-UHFFFAOYSA-N	138.166	1.791	0	50	ADAA	in-vitro
OCc1ccc2ncccc2c1	1436222	YQEJIIUSNDZIGO-UHFFFAOYSA-N	159.188	1.727	0	50	ADAA	in-vitro
O=C(O)CCc1ccncc1	1663875	WSXGQYDHJZKQQB-UHFFFAOYSA-N	151.165	1.099	0	50	ADAA	in-vitro
Cc1ncsc1CC(=O)O	2037333	BHYWREOEQYCKSC-UHFFFAOYSA-N	157.194	1.079	0	50	ADAA	in-vitro
Clc1cncnc1	2513831	ZLNPDTOTEVIMMY-UHFFFAOYSA-N	114.535	1.130	0	50	ADAA	in-vitro
CCc1ccc2nc(N)[nH]c2c1	2534163	GFHYRJKZFJOIJB-UHFFFAOYSA-N	161.208	1.708	0	50	ADAA	
CCOC(=O)CC(=O)C(C)(C)C	2584405	VUYNTIDSHCJIKF-UHFFFAOYSA-N	172.224	1.555	0	50	ADAA	
Cc1cc(Cl)ncc1N	2585532	PLSMBLIGZJWLEJ-UHFFFAOYSA-N	142.589	1.626	0	50	ADAA	in-vitro
CN(CCN)c1ccccc1	3889001	GCGMQDJOIHALPF-UHFFFAOYSA-N	150.225	1.082	0	50	ADAA	in-vitro
O=Cc1cncc2c(Cl)n[nH]c12	4243134	BJYMCFNXPAADPJ-UHFFFAOYSA-N	181.582	1.424	0	50	ADAA	in-vitro
Cc1ccc(-c2n[nH]c(N)n2)cc1	5730546	OFNBXLBLUCECGY-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	in-vitro
NCCCc1ccccc1F	9245906	RTVQQTKPOFRHHL-UHFFFAOYSA-N	153.200	1.717	0	50	ADAA	in-vitro
COc1ccc(OCC(=N)N)cc1	14807460	ZAVSPGJDAHKCPE-UHFFFAOYSA-N	180.207	1.010	0	50	ADAA	in-vitro
Oc1n[nH]c2cc(Cl)ccc12	14983402	HYUKOSIGBXAOSL-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
C[C@H]1CCCN([C@@H](C)CO)C1	15635678	IVFMCLNSQCOKJU-IUCAKERBSA-N	157.257	1.099	0	50	ADAA	in-vitro
C[C@H](CC(=O)O)N1CCCCC1	19092787	JTTZPHBCJGTUME-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
Cc1ccnc([C@H](C)N)c1	33414660	YYIROKBEKIVBSZ-ZETCQYMHSA-N	136.198	1.410	0	50	ADAA	in-vitro
O=Cc1cccc(CC(=O)O)c1	34414686	IQAJOXWTCPIEQQ-UHFFFAOYSA-N	164.160	1.126	0	50	ADAA	
CN1C(=O)CCCc2cc(N)ccc21	35323099	ZFEPNHZKFHMDPN-UHFFFAOYSA-N	190.246	1.568	0	50	ADAA	
Cn1c(Br)ccc1C=O	38251537	LBKFOHZUSINQRU-UHFFFAOYSA-N	188.024	1.600	0	50	ADAA	in-vitro
CC1C(=O)CC(C(C)C)CC1=O	39259818	UUECWZONAVCCGA-UHFFFAOYSA-N	168.236	1.827	0	50	ADAA	
NC(=O)c1cc(-c2cccs2)[nH]n1	40447800	ICHSQXBOKLWZJI-UHFFFAOYSA-N	193.231	1.237	0	50	ADAA	
COCOc1cccc(O)c1	59215464	VTXUKOKMVNMHJX-UHFFFAOYSA-N	154.165	1.375	0	50	ADAA	
Cc1cc(C)c(Cl)nn1	72204536	CIBIWQSBPWNHNJ-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
C[C@@H]1CNCc2ccccc2O1	83255619	SMTCLMJGCOKJJI-MRVPVSSYSA-N	163.220	1.557	0	50	ADAA	in-vitro
OC1CC2(CCC2)C1	87440025	SLBGAAXUJGPVSV-UHFFFAOYSA-N	112.172	1.311	0	50	ADAA	in-vitro
CS(=O)(=O)c1ccc(Cl)nc1	95829368	QGZFEPYQSVATSQ-UHFFFAOYSA-N	191.639	1.139	0	50	ADAA	in-vitro
C[C@@H]1CNS(=O)(=O)c2ccccc21	165312083	ILFFXZAFQGWLCO-SSDOTTSWSA-N	197.259	1.082	0	50	ADAA	
Cc1cc(O[C@@H]2CCNC2)ccn1	229584949	DDRHAMAQOQAXLS-SNVBAGLBSA-N	178.235	1.131	0	50	ADAA	
CC(C)(C)OC(=O)NC12CC(N)(C1)C2	230569723	WDWZFRPJPZEOBM-UHFFFAOYSA-N	198.266	1.145	0	50	ADAA	in-vitro
CN1CC[C@@H](N)C[C@H]1c1ccccc1	250594893	IKHIBKMYECYOPT-NEPJUHHUSA-N	190.290	1.781	0	50	ADAA	
C[C@]1(N)C[C@H]1C(F)(F)F	307301602	XTUNEDRRBFLRLU-DMTCNVIQSA-N	139.120	1.286	0	50	ADAA	
CC(=O)Nc1cc(O)c(N)cc1C	606241608	GDRJGNLVIHNOTC-UHFFFAOYSA-N	180.207	1.241	0	50	ADAA	
Cc1nc(Cl)sc1[S@](=O)O	675060850	KYCUQIRQKUJVFJ-UHFFFAOYSA-N	197.668	1.686	0	50	ADAA	
N[C@@H](C1CCCC1)C1(O)CCC1	958528133	JWPLKSOWVORKJM-VIFPVBQESA-N	169.268	1.419	0	50	ADAA	
Cc1[nH]c2ccccc2c1CCN	140764	CPVSLHQIPGTMLH-UHFFFAOYSA-N	174.247	1.978	0	50	ADAA	in-vitro
CC1(C)C[C@@]2(CCO1)CNC(=O)O2	274397	YQESKHSKGLKUOH-VIFPVBQESA-N	185.223	1.054	0	50	ADAA	biogenic
NCCc1ccc(F)cc1	389721	CKLFJWXRWIQYOC-UHFFFAOYSA-N	139.173	1.327	0	50	ADAA	in-vitro
Cc1cnccc1C=O	1420525	JFFOBFAGCSLMSV-UHFFFAOYSA-N	121.139	1.203	0	50	ADAA	
COCCCNCc1ccc(F)cc1	2555543	STRYNRNYZSHRED-UHFFFAOYSA-N	197.253	1.952	0	50	ADAA	
Cc1cc(C)cc([C@H](N)C(=O)O)c1	2582476	YDZDSCDHEYQPSA-VIFPVBQESA-N	179.219	1.388	0	50	ADAA	in-vitro
Fc1ncccc1Cl	2598988	IHGMHTQDGNVKTA-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	
N[C@@H](C(=O)O)c1ccc(F)c(F)c1	4255346	MPMRMNOQJFWMMA-SSDOTTSWSA-N	187.145	1.049	0	50	ADAA	biogenic
CC(=O)c1cc(C(=O)O)cs1	4384247	GSPVECVNXXJOGI-UHFFFAOYSA-N	170.189	1.649	0	50	ADAA	in-vitro
O=C1CCC(=O)[C@@H]2CC=CC[C@H]12	18154003	NMUVKWGLYGWFCC-OCAPTIKFSA-N	164.204	1.501	0	50	ADAA	
COc1ccccc1C1(C(=O)O)CC1	20429454	CZPYUTXQDVNAFL-UHFFFAOYSA-N	192.214	1.811	0	50	ADAA	
COC(=O)COc1ccc(N)c(C)c1	21958889	SGZRRAXRQWPIPB-UHFFFAOYSA-N	195.218	1.129	0	50	ADAA	in-vitro
COCO[C@@H]1CCC[C@]12C=CCO2	39168652	OBBCTUMPHVTRKC-ZJUUUORDSA-N	184.235	1.485	0	50	ADAA	
Cc1nccc(Br)n1	44117024	OJPQVYZLQGRFSO-UHFFFAOYSA-N	173.013	1.548	0	50	ADAA	
O=C1CCC[C@H](C(=O)O)CC1	44138761	TUHVNUTVSDQMJV-LURJTMIESA-N	156.181	1.220	0	50	ADAA	
NC(=O)c1ccc(O)cc1Cl	71463937	YXGBFUHYIISYSS-UHFFFAOYSA-N	171.583	1.145	0	50	ADAA	in-vitro
Cc1cc(=O)[nH]c2c(F)cccc12	72206407	PIKVISKCXVJRDR-UHFFFAOYSA-N	177.178	1.976	0	50	ADAA	in-vitro
CN[C@@H](C)C(F)(F)F	78678302	LXYLQDHKQINDEX-VKHMYHEASA-N	127.109	1.157	0	50	ADAA	
COC(=O)c1cc(O)c(C)cc1F	85224665	JKTMRPAVQROBKG-UHFFFAOYSA-N	184.166	1.626	0	50	ADAA	in-vitro
CCOC(=O)Cc1cccc(CN)c1	90471108	SPKAOLHFGAAPTR-UHFFFAOYSA-N	193.246	1.251	0	50	ADAA	in-vitro
CNCc1cccc(C(=O)OC)c1	90505863	PNOPLEPGAJGWAI-UHFFFAOYSA-N	179.219	1.193	0	50	ADAA	in-vitro
Oc1cn2nc(Cl)ccc2n1	95830757	KVFHSAYTZOLXTN-UHFFFAOYSA-N	169.571	1.088	0	50	ADAA	
Oc1cccc(-c2cnccn2)c1	156622239	UMVRGASPEUGOOX-UHFFFAOYSA-N	172.187	1.849	0	50	ADAA	
CNC[C@H]1CCCN2CCCC[C@@H]12	170609431	FMDVQPTUYDTXHO-MNOVXSKESA-N	182.311	1.470	0	50	ADAA	
CCC(F)(F)C(C)(C)N	259039131	FLMPKRGRBSIHRL-UHFFFAOYSA-N	137.173	1.769	0	50	ADAA	
FC1(F)C[C@@]2(CCNC2)C1(F)F	642883005	IGRVEVREZJLMMD-RXMQYKEDSA-N	183.148	1.640	0	50	ADAA	
CC[C@H](C(=O)O)C1CCN(CC)CC1	685951586	TYLNITHRCFSYQB-JTQLQIEISA-N	199.294	1.829	0	50	ADAA	
CC(C)[C@@H]1CC(=O)c2nc(N)oc2C1	1800414522	RRKPOYHVAPJVMT-ZCFIWIBFSA-N	194.234	1.658	0	50	ADAA	
NC[C@@H]1CC[C@H]1C(F)(F)F	1857783190	XLGYXVGIMJHOFP-CRCLSJGQSA-N	153.147	1.534	0	50	ADAA	
CC(=O)Nc1ccc(NC(C)=O)cc1	75340	KVEDKKLZCJBVNP-UHFFFAOYSA-N	192.218	1.603	0	50	ADAA	
CC(C)NC(=O)c1ccccc1	337090	INOVPKZAEASFME-UHFFFAOYSA-N	163.220	1.825	0	50	ADAA	
C[C@]1(C(=O)O)C[C@H]2C=C[C@@H]1C2	392939	JIHFJSOMLKXSSQ-OOZYFLPDSA-N	152.193	1.673	0	50	ADAA	
CC1(C)Oc2ccc(N)cc2O1	814479	IFQXAAQXRCQINZ-UHFFFAOYSA-N	165.192	1.776	0	50	ADAA	in-vitro
Nc1cnc(Cl)nc1Cl	1556048	RINHVELYMZLXIW-UHFFFAOYSA-N	163.995	1.366	0	50	ADAA	in-vitro
COCCCCCOC	1627229	NFCBHIFOKVDBCJ-UHFFFAOYSA-N	132.203	1.450	0	50	ADAA	in-vitro
O=C(O)CCc1cc(F)cc(F)c1	2528436	SAAKANGUQMVTHQ-UHFFFAOYSA-N	186.157	1.982	0	50	ADAA	in-vitro
NNc1cc(C(=O)O)ccc1Cl	2582494	VRJBLCRWLBHWBJ-UHFFFAOYSA-N	186.598	1.324	0	50	ADAA	in-vitro
Cc1ccc(C)c([C@@H](N)C(=O)O)c1	3676803	AQGAYMKBJASMIE-SECBINFHSA-N	179.219	1.388	0	50	ADAA	in-vitro
O=C(O)c1ccc2nccn2c1	4024443	ONOJJCTXSDBVSP-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
Fc1ccc(F)c2c1OCCO2	5248874	VNPXSBILOLAXAT-UHFFFAOYSA-N	172.130	1.736	0	50	ADAA	
Sc1nnc(-c2ccco2)[nH]1	5731209	PQFBWTHPDGFZBD-UHFFFAOYSA-N	167.193	1.353	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\N)c1ccccc1	13283511	CGULTTSJZGXDBD-NTMALXAHSA-N	191.230	1.549	0	50	ADAA	
CNC(=O)c1ccc(F)c(F)c1	16649315	HQBRGWPNIBPNHR-UHFFFAOYSA-N	171.146	1.324	0	50	ADAA	
Cc1c(-c2ccccc2)n[nH]c1N	18088124	PJNHMZXAVFWBIL-UHFFFAOYSA-N	173.219	1.967	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCC(c2ccc[nH]2)=N1	25723713	WYDLWXFDDPVMQF-SECBINFHSA-N	192.218	1.139	0	50	ADAA	
COc1ccc2[nH]c(CO)cc2n1	30678225	RZPMHOYPBOPNLV-UHFFFAOYSA-N	178.191	1.064	0	50	ADAA	
CC(=O)c1ccc2c(cnn2C)c1	31893136	NDQKQWAVLOAVRY-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
OCc1cc(-c2ccc(F)cc2)no1	34928902	AXHZYGAOISWOLE-UHFFFAOYSA-N	193.177	1.973	0	50	ADAA	in-vitro
Fc1cccc(N2CCCC2)n1	38575734	DITJTHCVPDLQAT-UHFFFAOYSA-N	166.199	1.821	0	50	ADAA	
COc1ccc(NC(C)=O)cc1F	38761039	AZFVYVOCDNNSKZ-UHFFFAOYSA-N	183.182	1.793	0	50	ADAA	
O=C(O)c1cn2ccnc2s1	39082538	FSTIEWRLYHVVHE-UHFFFAOYSA-N	168.177	1.094	0	50	ADAA	in-vitro
CSCc1nc(CCN)cs1	42383773	ZWYSUROLPSKBEZ-UHFFFAOYSA-N	188.321	1.507	0	50	ADAA	in-vitro
CC[C@@H](C)N1CCCC1=O	44699779	FAAHNQAYWKTLFD-SSDOTTSWSA-N	141.214	1.407	0	50	ADAA	in-vitro
Cc1nc(C=O)sc1C	45205762	RRBIYJOEJILQJE-UHFFFAOYSA-N	141.195	1.572	0	50	ADAA	in-vitro
C=Cc1cncc(F)c1	83119760	BRZOWWLQQFFSLC-UHFFFAOYSA-N	123.130	1.864	0	50	ADAA	
COC(=O)C[C@@]1(N)CCC[C@@H](C)C1	86851378	QGOFLRZQMXYIEA-PSASIEDQSA-N	185.267	1.457	0	50	ADAA	
CC1=CSC2=NCCCN12	100725893	CSLUAIAPONZAKA-UHFFFAOYSA-N	154.238	1.656	0	50	ADAA	
CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	101631698	RAWVLJSYXIAGKW-SRVKXCTJSA-N	194.322	1.422	0	50	ADAA	
NCc1ccccc1CCC(=O)O	142772673	KVGVNXNMVXJECI-UHFFFAOYSA-N	179.219	1.163	0	50	ADAA	
C[C@H]1C(=O)[C@H]2CC[C@H]1CC2=O	257358931	XJELORVGWUFTRT-VQVTYTSYSA-N	152.193	1.191	0	50	ADAA	
C=CC(=O)N[C@@H]1CCCC1(F)F	307176918	HISACOPHOMSMPV-ZCFIWIBFSA-N	175.178	1.476	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H](N)CC[C@H]1C(C)C	725357965	HITAPACHIIJUME-LPEHRKFASA-N	199.294	1.559	0	50	ADAA	
OCCn1ccnc1[C@@H]1CC=CCC1	1875248966	BAJBDAWJDHTGJC-SNVBAGLBSA-N	192.262	1.699	0	50	ADAA	
COc1ccc2[nH]c(CN)cc2c1	12384	UGMMLOHVKZGOJU-UHFFFAOYSA-N	176.219	1.635	0	50	ADAA	in-vitro
c1ccc2nonc2c1	161248	AWBOSXFRPFZLOP-UHFFFAOYSA-N	120.111	1.223	0	50	ADAA	in-vitro
NCCC(=O)c1ccccc1	337836	HGZXQCCQZLSOPP-UHFFFAOYSA-N	149.193	1.218	0	50	ADAA	
CNC(=O)Nc1cccc(C)c1	396824	GPFRYTPWIIKGFS-UHFFFAOYSA-N	164.208	1.746	0	50	ADAA	
OC[C@H]1CCCN2CCCC[C@@H]12	490789	HDVAWXXJVMJBAR-ZJUUUORDSA-N	169.268	1.243	0	50	ADAA	biogenic,in-vitro
Cn1c(-c2ccccc2)cnc1N	873772	JCXDQWPBUIEPRY-UHFFFAOYSA-N	173.219	1.669	0	50	ADAA	in-vitro
CCC[C@H](C)[C@@H](C)O	1609505	IRLSKJITMWPWNY-NKWVEPMBSA-N	116.204	1.803	0	50	ADAA	in-vitro
Cc1cccc([C@@H](O)C(=O)O)c1	1715279	ASTGXUHKUFFOQX-MRVPVSSYSA-N	166.176	1.113	0	50	ADAA	
CCCCCN1CCC(C(N)=O)CC1	2160106	NXCOFHJBIIKZQQ-UHFFFAOYSA-N	198.310	1.374	0	50	ADAA	
Cc1ccc(F)cc1CO	2382203	WEXCPHVQJFWNFM-UHFFFAOYSA-N	140.157	1.626	0	50	ADAA	in-vitro
Nc1nc(C(F)(F)F)co1	4198753	LUSFWEXIRSHBNN-UHFFFAOYSA-N	152.075	1.276	0	50	ADAA	in-vitro
C[C@H](O)C(F)(F)C(F)(F)F	4269612	BUGIAHXXBFVPGW-REOHCLBHSA-N	164.073	1.565	0	50	ADAA	in-vitro
COc1ccc(CN(C)C)cc1C=O	6677888	FKWQCOYGLJPUQS-UHFFFAOYSA-N	193.246	1.569	0	50	ADAA	
CCCOc1ncccc1C=O	12359587	CBTKKULPWZVYOL-UHFFFAOYSA-N	165.192	1.683	0	50	ADAA	in-vitro
COCCC1CCNCC1	14632384	ZPGQYQKSLRERDO-UHFFFAOYSA-N	143.230	1.023	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)NCc1ccccc1	59167818	HIVDOHPKFIBYPZ-SECBINFHSA-N	193.246	1.338	0	50	ADAA	in-vitro
COC(=O)c1cc(N)cc(C)c1F	131638477	LHDXUWRICBSFRG-UHFFFAOYSA-N	183.182	1.503	0	50	ADAA	
Fc1cccc(F)c1Cn1cncn1	163471384	JJWGGQBZLGVMER-UHFFFAOYSA-N	195.172	1.605	0	50	ADAA	
c1ccc([C@]23CCNC[C@H]2C3)cc1	167897315	WXRBBIIWHWVJRM-VXGBXAGGSA-N	173.259	1.938	0	50	ADAA	
CC1(C)[C@H](N)[C@@H]2CCCO[C@H]21	216329377	HAFAIAKOQFPEKK-XLPZGREQSA-N	155.241	1.149	0	50	ADAA	in-vitro
Cc1ccc(OCCF)cc1N	218170970	AJMQZAOBYZICIG-UHFFFAOYSA-N	169.199	1.926	0	50	ADAA	
COC(=O)c1cnc2cnccc2c1	261112325	DRVAMTALYANGSF-UHFFFAOYSA-N	188.186	1.416	0	50	ADAA	
CCOC(=O)[C@H](C)C1CCC1	299805523	SCUABANXLDEEJN-SSDOTTSWSA-N	156.225	1.986	0	50	ADAA	
CC(=O)CC(=O)Nc1ccccc1F	237017	SNNJOLBZQNBODQ-UHFFFAOYSA-N	195.193	1.743	0	50	ADAA	in-vitro
Nc1ccc(F)c(F)c1	388528	AXNUZKSSQHTNPZ-UHFFFAOYSA-N	129.109	1.547	0	50	ADAA	in-vitro
O=C(O)[C@@H](O)c1c(F)cccc1F	405102	BMZWDQNFSCPFCG-ZETCQYMHSA-N	188.129	1.083	0	50	ADAA	in-vitro
COc1cccc2c(=O)[nH]ccc12	519153	JTIMZAUBSBUCNK-UHFFFAOYSA-N	175.187	1.537	0	50	ADAA	in-vitro
Fc1ccc(Cl)cn1	1596028	ZULRQGBHWBQPFE-UHFFFAOYSA-N	131.537	1.874	0	50	ADAA	in-vitro
CCNC(C)C	1648991	RIVIDPPYRINTTH-UHFFFAOYSA-N	87.166	1.004	0	50	ADAA	in-vitro
O=C1C[C@@H]2C=CC[C@H]12	1669120	LNLLHUHPGPKRBM-WDSKDSINSA-N	108.140	1.152	0	50	ADAA	in-vitro
Oc1ccc(CC2CCNCC2)cc1	2555442	GHBKSHYCSYZXOW-UHFFFAOYSA-N	191.274	1.934	0	50	ADAA	in-vitro
O=C(O)c1ccccc1OC(F)F	2560127	AGDOJFCUKQMLHD-UHFFFAOYSA-N	188.129	1.986	0	50	ADAA	in-vitro
Cc1ccc([C@@H](N)CO)cc1C	12404587	HSQAORATDQNBDY-JTQLQIEISA-N	165.236	1.296	0	50	ADAA	in-vitro
Nc1cnccc1Br	14628887	LKQGBXRGSPSTES-UHFFFAOYSA-N	173.013	1.426	0	50	ADAA	in-vitro
CN[C@H]1CCN(Cc2ccccc2)C1	22009721	UEAYAIWNQQWSBK-LBPRGKRZSA-N	190.290	1.480	0	50	ADAA	in-vitro
Fc1cccc2c1OCCO2	24626508	DRSLFPHWBGATPA-UHFFFAOYSA-N	154.140	1.597	0	50	ADAA	
Cc1ccc(C(N)=O)s1	32152983	HKKCYMCHJZENJO-UHFFFAOYSA-N	141.195	1.155	0	50	ADAA	in-vitro
NCc1cccnc1N1CCCC1	34689287	VMMFMWFKCCKFII-UHFFFAOYSA-N	177.251	1.141	0	50	ADAA	in-vitro
CN1CCCC[C@H]1[C@@H]1CCCCN1	38202338	PAASZFYAZDIBJQ-QWRGUYRKSA-N	182.311	1.613	0	50	ADAA	
CCOC(=O)c1cncnc1Cl	38540341	AZJAMMCCAZZXIK-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	
Cc1coc(C(=O)O)c1	39199132	UOJBPVNHCNJBSQ-UHFFFAOYSA-N	126.111	1.286	0	50	ADAA	in-vitro
C1CNC2(C1)CCC2	83267246	FOMNEVDLMZUAJY-UHFFFAOYSA-N	111.188	1.293	0	50	ADAA	in-vitro
O=Cc1ccc2c(c1)CCNC2	91305300	HBOKIZMBDPGEPF-UHFFFAOYSA-N	161.204	1.145	0	50	ADAA	
C[C@H](O)Cc1ccccc1N	138000538	FTQBIKFTBHLHMF-ZETCQYMHSA-N	151.209	1.192	0	50	ADAA	
NCc1ccncc1OCC1CC1	162463707	LVLHSZYNNWJUSA-UHFFFAOYSA-N	178.235	1.329	0	50	ADAA	
COc1nccc(CO)c1Cl	212567987	DIQMKCNXZMFDJC-UHFFFAOYSA-N	173.599	1.236	0	50	ADAA	
COC(=O)[C@@H](c1cn[nH]c1)C(C)(C)C	261221358	NNMJSTMEBOKKCA-MRVPVSSYSA-N	196.250	1.712	0	50	ADAA	
CC(C)(C)OC(=O)C[C@H](CN)C1CC1	521398920	PQTPMJKFHSNZFZ-SECBINFHSA-N	199.294	1.703	0	50	ADAA	
C=CC(=O)NCC1(C(F)F)CC1	697916334	GCSGBDACKFBZOU-UHFFFAOYSA-N	175.178	1.334	0	50	ADAA	
F[C@]1(Cl)CC12CCNCC2	1875389217	GNVDNVMNDOEZQP-SSDOTTSWSA-N	163.623	1.665	0	50	ADAA	
NC12C[C@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2	248755	ZBPOKYGSYKBAAW-JZVMUCMXSA-N	195.262	1.369	0	50	ADAA	biogenic
CC(=O)NC(C1CC1)C1CC1	391584	JOUYGDCPVVEAGV-UHFFFAOYSA-N	153.225	1.311	0	50	ADAA	
Cc1nc(N)nc2nc3ccccc3n12	533776	JYUMVHXSEQXABG-UHFFFAOYSA-N	199.217	1.168	0	50	ADAA	in-vitro
Nc1nc(-c2ccccn2)cs1	813401	BLKHMTAXNXLDJP-UHFFFAOYSA-N	177.232	1.787	0	50	ADAA	in-vitro
c1ccsc1	1597767	YTPLMLYBLZKORZ-UHFFFAOYSA-N	84.143	1.748	0	50	ADAA	endogenous,in-man
Cc1nc(Cl)c2c(n1)CCC2	1604724	LAXXXFLVHDQNLA-UHFFFAOYSA-N	168.627	1.927	0	50	ADAA	in-vitro
CCOC(=O)C(=O)Nc1ccccc1	1687036	YDGAUBHNAKCSKF-UHFFFAOYSA-N	193.202	1.188	0	50	ADAA	biogenic,in-vitro
O=C(O)[C@H]1CCc2ccccc2N1	2387697	OSJVTYVKQNOXPP-SECBINFHSA-N	177.203	1.498	0	50	ADAA	in-vitro
OCCSc1cccc(F)c1	2511055	DEPCYGQRHGQQEU-UHFFFAOYSA-N	172.224	1.910	0	50	ADAA	
O=C1CCCc2ccccc2N1	4101101	HRVRAYIYXRVAPR-UHFFFAOYSA-N	161.204	1.961	0	50	ADAA	in-vitro
Cc1[nH]cnc1Cl	5503829	QJHGJSHNFXKDQH-UHFFFAOYSA-N	116.551	1.372	0	50	ADAA	in-vitro
Fc1ccc(NC[C@@H]2CCCN2)cc1	6658201	BJACSQPPYMNRLI-NSHDSACASA-N	194.253	1.990	0	50	ADAA	in-vitro
CC(=O)Cc1ccc2c(c1)OCCO2	11803492	BKWCNNIPHHIQBS-UHFFFAOYSA-N	192.214	1.589	0	50	ADAA	
O=Cc1cnc2sccn12	13211754	FLDROJNUHIOZBM-UHFFFAOYSA-N	152.178	1.208	0	50	ADAA	in-vitro
NCCCSCc1ccco1	19094290	ALOAPIAAKWFTJT-UHFFFAOYSA-N	171.265	1.862	0	50	ADAA	in-vitro
COc1ccc(C(C)=O)c(OC)n1	25724290	IVALWZXGBXJZPI-UHFFFAOYSA-N	181.191	1.301	0	50	ADAA	
CCNc1ccc(F)cc1N	26515480	MWWCJCWHUBZEIA-UHFFFAOYSA-N	154.188	1.840	0	50	ADAA	in-vitro
O=C(O)c1cccc2nccn12	26894670	IAXRYEXXAPLEGT-UHFFFAOYSA-N	162.148	1.033	0	50	ADAA	in-vitro
O=Cc1cccn1C1CC1	35431348	PPAXARQIEKNOJI-UHFFFAOYSA-N	135.166	1.636	0	50	ADAA	in-vitro
CNc1nc(-c2ccccc2)no1	39274965	ASCRDDKMHIKBII-UHFFFAOYSA-N	175.191	1.778	0	50	ADAA	
CC(C)[C@H]1CC[C@](C)(CO)C1=O	43762417	LXLZQRQEWWWJCC-PSASIEDQSA-N	170.252	1.620	0	50	ADAA	
COc1ccncc1F	77031875	XYTUUTJNWFECNS-UHFFFAOYSA-N	127.118	1.229	0	50	ADAA	
Clc1ncc(OCC2CC2)cn1	91301624	ILLJCQSVKGFRHZ-UHFFFAOYSA-N	184.626	1.919	0	50	ADAA	
OC[C]1[CH][C]2[C]([CH]1)[C@H]1CC[C@H]2C1	104299053	INOHDYJBJGYUSU-IUCAKERBSA-N	161.224	1.554	0	50	ADAA	
CC(F)(F)c1ccc(C(N)=O)cc1	167916760	DZCZAVSNVAGDFT-UHFFFAOYSA-N	185.173	1.897	0	50	ADAA	
CC(C)CCOC(=O)CC(=O)O	168024347	HBUWKLPBSLHIKU-UHFFFAOYSA-N	174.196	1.050	0	50	ADAA	
Cc1ccc([C@H]2OC(N)=N[C@@H]2C)cc1	197221758	NPILLHMQNMXXTL-SCZZXKLOSA-N	190.246	1.770	0	50	ADAA	in-vitro
Cc1cc([C@@H](O)C2CC2)nn1C	299805546	UCORZGCQBJDLBZ-VIFPVBQESA-N	166.224	1.172	0	50	ADAA	
Cn1c(C(F)(F)F)cccc1=O	669371558	GLUQVIPJISLHNB-UHFFFAOYSA-N	177.125	1.404	0	50	ADAA	
O=C(O)[C@H]1CC[C@@H](C2CCCC2)CN1	675059382	HAZPCRPHTKOLCY-NXEZZACHSA-N	197.278	1.629	0	50	ADAA	
N[C@@H](C1CCC1)C1(O)CCC1	958528852	WPQAEHJQRSDNAU-QMMMGPOBSA-N	155.241	1.029	0	50	ADAA	
C=CC(=O)N(C)Cc1ccnn1CC	1875366592	KXIYPIQQHHCJTB-UHFFFAOYSA-N	193.250	1.047	0	50	ADAA	
NCc1ccc(-n2cccn2)cc1	158886	AVKMXPDYQVKSFF-UHFFFAOYSA-N	173.219	1.331	0	50	ADAA	in-vitro
Cc1cc(O)ccc1N	388268	QGNGOGOOPUYKMC-UHFFFAOYSA-N	123.155	1.283	0	50	ADAA	in-vitro
Nc1nnc(N2CCCCC2)s1	1418495	ULKCIZIQEBWQFJ-UHFFFAOYSA-N	184.268	1.111	0	50	ADAA	in-vitro
CCSC(=O)C(F)(F)F	1569573	VGGUKFAVHPGNBF-UHFFFAOYSA-N	158.144	1.828	0	50	ADAA	
CCOCCOCC	2031604	LZDKZFUFMNSQCJ-UHFFFAOYSA-N	118.176	1.059	0	50	ADAA	in-vitro
O=C(O)c1ccc(O)c(F)c1F	2379552	XIZIDHMVDRRFBT-UHFFFAOYSA-N	174.102	1.369	0	50	ADAA	in-vitro
CCNC[C@H]1COc2ccccc2O1	3887127	YJPHXPWNPFQMGC-VIFPVBQESA-N	193.246	1.436	0	50	ADAA	in-vitro
CCS(=O)(=O)c1ccc(C=O)cc1	15443627	ZAYJHTQPWWNPHO-UHFFFAOYSA-N	198.243	1.293	0	50	ADAA	
Cc1ccsc1CCN	15635432	CUXLLWPAXDMLLX-UHFFFAOYSA-N	141.239	1.558	0	50	ADAA	in-vitro
C[C@H]1Cc2cc(N)ccc2O1	15635655	LSYQSRCIPQPFMO-LURJTMIESA-N	149.193	1.592	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21	16969734	FKZJBAXKHJIQDU-VVULQXIFSA-N	152.237	1.803	0	50	ADAA	
O=C(O)c1c[nH]c2nccc(Cl)c12	19046167	CFASASVVIOZGNK-UHFFFAOYSA-N	196.593	1.915	0	50	ADAA	in-vitro
NCCc1nccc(-c2ccccc2)n1	19089257	XGKUBUPOXLTBPF-UHFFFAOYSA-N	199.257	1.645	0	50	ADAA	
O[C@H]1CCCC[C@H]1N1CCCC1	21998106	QPIDLIAAUJBCSD-ZJUUUORDSA-N	169.268	1.386	0	50	ADAA	in-vitro
CSCc1ccnc(N)c1	34027339	UQSOFBRAWXUTLJ-UHFFFAOYSA-N	154.238	1.527	0	50	ADAA	in-vitro
OC[C@]12CC=CC[C@]1(CO)CCCC2	34195572	JHWRQMMJOMOURG-VXGBXAGGSA-N	196.290	1.868	0	50	ADAA	
CC(C)(C)OC(=O)[C@H](O)C(C)(C)C	39326155	NNWZGNXLIXQVTG-ZETCQYMHSA-N	188.267	1.735	0	50	ADAA	
Clc1ncco1	39626189	SSXYKBHZZRYLLY-UHFFFAOYSA-N	103.508	1.328	0	50	ADAA	in-vitro
Oc1c(Cl)cnc2c1OCCO2	66054445	ARCMLISTZUQOPF-UHFFFAOYSA-N	187.582	1.212	0	50	ADAA	in-vitro
C[C@H](O)c1cccnc1Cl	77011334	FVMGQROBOUHKQO-YFKPBYRVSA-N	157.600	1.788	0	50	ADAA	in-vitro
CCCOC1CCNCC1	88243218	VOWMRECKIQVVPP-UHFFFAOYSA-N	143.230	1.165	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(O)cc1F	95711577	QGSJOUGACALIEY-UHFFFAOYSA-N	183.182	1.233	0	50	ADAA	
Cc1c2ccc(CN)cc2nn1C	95742735	YSWKWJOUVUVEMI-UHFFFAOYSA-N	175.235	1.340	0	50	ADAA	
O=S=Nc1ccc(F)cc1F	96032119	SFCUQXMYNDOKNO-UHFFFAOYSA-N	175.159	1.993	0	50	ADAA	
CCNCC1CCC(C(=O)OC)CC1	147460828	MDTWSCXNBZKOAU-UHFFFAOYSA-N	199.294	1.575	0	50	ADAA	
COC(=O)c1ccc2c(c1)CN(C)C2	168135160	PAXVHQBMQVIOQC-UHFFFAOYSA-N	191.230	1.419	0	50	ADAA	
CC(C)=C1[C@@H]2[C@@H](C(=O)O)[C@H]2[C@H]2C[C@@H]12	229945099	IDPHIODYRLZABH-JDHIKQJOSA-N	178.231	1.919	0	50	ADAA	
O=C(O)[C@@H]1OCC[C@@H]1c1ccccc1	238678354	SXFRYWQSHMYMKU-NXEZZACHSA-N	192.214	1.644	0	50	ADAA	
OC[C@]12CC=CCN1CCCC2	1857783569	YTLMPPJWVYLFKQ-SNVBAGLBSA-N	167.252	1.163	0	50	ADAA	
O=C1CCC(c2cccs2)=NN1	129237	SLIODHPLYGIMCY-UHFFFAOYSA-N	180.232	1.362	0	50	ADAA	
Nc1ccc(N)c(Cl)c1	388453	MGLZGLAFFOMWPB-UHFFFAOYSA-N	142.589	1.504	0	50	ADAA	in-vitro
C[C@H](O)COc1ccc(F)cc1	403983	RIFIEDWKCIVRQN-ZETCQYMHSA-N	170.183	1.585	0	50	ADAA	
CC[C@H]1[C@H](C)NC[C@@H]1C	1695048	GTDYINNWQOHUAH-BIIVOSGPSA-N	127.231	1.640	0	50	ADAA	
Cc1ccnc(Cl)c1O	2526741	KLEQEGMDNINOTL-UHFFFAOYSA-N	143.573	1.749	0	50	ADAA	in-vitro
C[C@H](CC(=O)O)[C@@H]1CCCO1	4023436	BRDOSYLBBARPLO-RQJHMYQMSA-N	158.197	1.276	0	50	ADAA	biogenic
O[C@@H]1C=C2CCC[C@H](O)[C@@H]2CC1	4825711	XTIUZDWXDAVWFO-AEJSXWLSSA-N	168.236	1.229	0	50	ADAA	
CC(C)(C)OC(=O)[C@@H]1CCCN1	4899452	XJJBXZIKXFOMLP-ZETCQYMHSA-N	171.240	1.080	0	50	ADAA	in-vitro
Fc1nc(F)c(F)c(F)n1	6090883	KZMWBUVUQLGBBP-UHFFFAOYSA-N	152.050	1.033	0	50	ADAA	in-vitro
Cc1cccc2c(C=O)n[nH]c12	14985872	ZAOWDKPCEJINJP-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
CCC[C@]1(CO)CCCNC1	15635650	KKLDBBBTGCAHEC-VIFPVBQESA-N	157.257	1.149	0	50	ADAA	in-vitro
Nc1nc2c(s1)CCC2	17126087	HUKBELGUWQLEFD-UHFFFAOYSA-N	140.211	1.214	0	50	ADAA	in-vitro
CC1CCC(N2CCN(C)CC2)CC1	19635994	VOZGXUBPIRWRMB-UHFFFAOYSA-N	196.338	1.813	0	50	ADAA	
C[C@@]1(O)CCc2ccccc21	32169883	ARYNNMVDWALCPX-SNVBAGLBSA-N	148.205	1.840	0	50	ADAA	in-vitro
C[C@H](O)[C@H](N)c1ccccc1	34449913	AAEOXZIUGCXWTF-CBAPKCEASA-N	151.209	1.067	0	50	ADAA	in-vitro
Cc1ccc2c(C(=O)O)cnn2c1	34477492	OGHHZABNTXETHB-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	
Nc1ccc2nc(N)ccc2c1	35343654	WECFWBJFIOOXPR-UHFFFAOYSA-N	159.192	1.399	0	50	ADAA	in-vitro
O=C(O)c1cc(Br)co1	39189354	QALYBHRYGIXHOF-UHFFFAOYSA-N	190.980	1.740	0	50	ADAA	
O=C(c1nccs1)c1nccs1	39603762	JNWGVJCGMNPJHV-UHFFFAOYSA-N	196.256	1.831	0	50	ADAA	in-vitro
Cn1nc(C(F)F)c(C=O)c1Cl	44831820	NMYPMEAFQUDCSC-UHFFFAOYSA-N	194.568	1.824	0	50	ADAA	in-vitro
Cc1n[nH]c(C=O)c1Br	49584961	YZABISIVKAMWCV-UHFFFAOYSA-N	189.012	1.293	0	50	ADAA	in-vitro
OCC(F)(F)C(F)(F)Cl	91251933	SSNVJNPCIZQFBV-UHFFFAOYSA-N	166.501	1.446	0	50	ADAA	in-vitro
CC(C)(C)[C@@H]1C[C@H](O)CC[C@H]1O	101366620	NXDRNDWUEXQXFV-IWSPIJDZSA-N	172.268	1.554	0	50	ADAA	
CC1(C)CC[C@H]1N	143101593	MMWAHLXGFZBYQU-RXMQYKEDSA-N	99.177	1.134	0	50	ADAA	
NC1(C(=O)O)CC2(CCCCC2)C1	213082593	ZEVOQISSNBUSTP-UHFFFAOYSA-N	183.251	1.513	0	50	ADAA	
CC(C)CCNC1=NCCCCN1	521396960	VLGMODCFQACJOI-UHFFFAOYSA-N	183.299	1.362	0	50	ADAA	
Cc1cnn(C(C)C)c(=O)c1	536952726	DNRNTCHZLJEUMU-UHFFFAOYSA-N	152.197	1.133	0	50	ADAA	
C=CC(=O)N1CC[C@@H]([C@@H]2CCOC2)C1	863970178	CQIOHXWOSKDGIV-NXEZZACHSA-N	195.262	1.057	0	50	ADAA	
CC(C)C[C@H](N)[C@@]1(O)CCSC1	958527648	COVUXQUQSCYGLN-DTWKUNHWSA-N	189.324	1.228	0	50	ADAA	
CC(=O)c1ccc2[nH]c(=O)oc2c1	58193	QXBNAXVXLAHDTE-UHFFFAOYSA-N	177.159	1.324	0	50	ADAA	in-vitro
Cc1cc(NCc2ccco2)ncn1	126854	NBKNIZKSVNHJNT-UHFFFAOYSA-N	189.218	1.990	0	50	ADAA	in-vitro
Cc1cccc(CCC(=O)O)n1	873816	PJMIURVMDXNNSP-UHFFFAOYSA-N	165.192	1.407	0	50	ADAA	in-vitro
CC/C=C/CCO	1531144	UFLHIIWVXFIJGU-ONEGZZNKSA-N	100.161	1.335	0	50	ADAA	in-vitro,metabolite
CC[n+]1cccc(C)c1	2156562	REITYCXGQIGALX-UHFFFAOYSA-N	122.191	1.302	0	50	ADAA	in-vitro
CCCn1c(C)nnc1S	2569110	YZHXROJGRJZQIT-UHFFFAOYSA-N	157.242	1.285	0	50	ADAA	in-vitro
CCC(CC)N1C[C@H](C(=O)O)CC1=O	7260763	SAABAXKBEHPTMY-SSDOTTSWSA-N	199.250	1.108	0	50	ADAA	in-vitro
NCCCc1cccc(F)c1	9245905	ADUXAXYDDGXYJJ-UHFFFAOYSA-N	153.200	1.717	0	50	ADAA	
O=Cc1c(F)ccc(O)c1F	12956563	NHGSYGIEJAONJB-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
CCOC1=NCCC1	14684429	PNDRDNIFVDEDDI-UHFFFAOYSA-N	113.160	1.215	0	50	ADAA	in-vitro
NCCCC[C@H]1CCCO1	19090881	WZXMXJLBCUNKJB-QMMMGPOBSA-N	143.230	1.294	0	50	ADAA	
Cc1cc(Cc2ccco2)c(=O)[nH]n1	20198560	PCFNDVMRLHAESI-UHFFFAOYSA-N	190.202	1.262	0	50	ADAA	
O=C(O)[C@@H]1NCCc2cc(F)ccc21	74245351	OXOUVNLVPPEGSB-SECBINFHSA-N	195.193	1.097	0	50	ADAA	in-vitro
Cn1cnc2ccc(F)c(F)c21	74937778	PFYZSWKRVVPXTN-UHFFFAOYSA-N	168.146	1.852	0	50	ADAA	in-vitro
COCC1CCC(CO)CC1	81973755	KSIFEWSPJQDERU-UHFFFAOYSA-N	158.241	1.432	0	50	ADAA	
Oc1cnc(C(F)(F)F)nc1	91689897	QPAXXIOBBIIATH-UHFFFAOYSA-N	164.086	1.201	0	50	ADAA	in-vitro
Cc1ccc2cnn(C)c2c1	113806264	KGRHFKRJDVCGMB-UHFFFAOYSA-N	146.193	1.882	0	50	ADAA	
Nc1nccc(C(F)(F)F)c1C=O	238697851	DZJLHULPSXPKRN-UHFFFAOYSA-N	190.124	1.495	0	50	ADAA	
O=C(O)C1=Cc2ccccc2[C@H]1O	238720213	PNHVOGBNJHACNI-SECBINFHSA-N	176.171	1.202	0	50	ADAA	
CC(C)n1nccc1[C@@H]1C[C@@H]1C(=O)O	242522216	IMNOPXLYIQUOMX-SFYZADRCSA-N	194.234	1.652	0	50	ADAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1N	259447351	LPQZZTSZMIMKQK-BIIVOSGPSA-N	139.242	1.770	0	50	ADAA	
C[C@@]1(CF)CC(F)(F)CN1	261508050	PGBJUIRTRUHETO-YFKPBYRVSA-N	153.147	1.343	0	50	ADAA	
Clc1nc2c(Cl)nccn2n1	307564188	YLVRZRYAGGGOFC-UHFFFAOYSA-N	189.005	1.431	0	50	ADAA	
CCCCn1ncc(N=O)c1N	514250990	BHVLFYJARPCUDP-UHFFFAOYSA-N	168.200	1.663	0	50	ADAA	
C=CC(=O)NCC1(C)CC(F)(F)C1	720949958	RVYASNDNUOBVHF-UHFFFAOYSA-N	189.205	1.724	0	50	ADAA	
CCCC(=O)Nc1ncc(C(=O)O)o1	725256557	UKUMNKNRVLDHHE-UHFFFAOYSA-N	198.178	1.111	0	50	ADAA	
C=CC(=O)N[C@H](c1ncon1)C(C)C	1335288152	WKZHXJKDJXHZBJ-QMMMGPOBSA-N	195.222	1.069	0	50	ADAA	
CCn1c(=O)n(CC)c2ccccc21	124966	DRQUAHCITZWFAS-UHFFFAOYSA-N	190.246	1.843	0	50	ADAA	
COC(=O)c1ccc2[nH]cnc2c1	161892	WJHHIVYNOVTVGY-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
NC(=O)c1ccc(F)cc1Cl	167048	XIQZTMMWBKPFSE-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
CCOC(=O)C(C)(C)C	391895	HHEIMYAXCOIQCJ-UHFFFAOYSA-N	130.187	1.596	0	50	ADAA	
CCCc1oc(C(=O)O)cc1CN	528317	RQZRPXLHCDGYIJ-UHFFFAOYSA-N	183.207	1.389	0	50	ADAA	
Cc1c(F)cccc1CC(=O)O	2510749	ZESQUNYKCICBQB-UHFFFAOYSA-N	168.167	1.761	0	50	ADAA	in-vitro
CCc1nn(C)c(Cl)c1C(=O)O	2528907	WAJBFTAZDQDTDB-UHFFFAOYSA-N	188.614	1.334	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(F)c1	2566480	UPWMPIKNUXTWFP-UHFFFAOYSA-N	170.139	1.533	0	50	ADAA	in-vitro
OC[C@H]1CCCCN1Cc1ccco1	3682982	RMMBZHULMFWBRK-SNVBAGLBSA-N	195.262	1.626	0	50	ADAA	
OC(C(F)(F)F)C(F)(F)F	3860857	BYEAHWXPCBROCE-UHFFFAOYSA-N	168.036	1.472	0	50	ADAA	world
N=C(N)Cc1ccc(F)c(F)c1	4203560	MOEFTLQZLSGPAJ-UHFFFAOYSA-N	170.162	1.443	0	50	ADAA	
Cc1nc(N)nc2c1CCCC2	4205793	SNRKDMNNDAVJSI-UHFFFAOYSA-N	163.224	1.246	0	50	ADAA	in-vitro
CC(C)C[C@@H](N)C(=O)OC(C)C	4948447	KDESEECZHLTGMH-MRVPVSSYSA-N	173.256	1.311	0	50	ADAA	
NC(=S)NCc1ccccc1	5850155	UCGFRIAOVLXVKL-UHFFFAOYSA-N	166.249	1.020	0	50	ADAA	in-vitro
O=C(O)c1cc(C(F)(F)F)[nH]n1	5888997	CIVNBJPTGRMGRS-UHFFFAOYSA-N	180.085	1.127	0	50	ADAA	in-vitro
CCn1c(CO)nc2cc(N)ccc21	6678475	RNKNIORROVYSFT-UHFFFAOYSA-N	191.234	1.131	0	50	ADAA	
Cc1nc2c(s1)[C@@H](N)CCC2	11850391	SDXVLTANPSZQGZ-LURJTMIESA-N	168.265	1.788	0	50	ADAA	in-vitro
FC(F)(F)c1cn2c(n1)CNCC2	13566054	RHYZIHOBSWRZDL-UHFFFAOYSA-N	191.156	1.005	0	50	ADAA	in-vitro
Nc1cnc2cc[nH]c2c1	14401123	ZURXBXYCBASGBD-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
Nc1ccnc(Cl)c1	19015383	BLBDTBCGPHPIJK-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	in-vitro
C1C[C@H]2CCNC[C@H]2C1	34294796	KPXSPHQLZBMRLW-JGVFFNPUSA-N	125.215	1.396	0	50	ADAA	
CC(C)(CO)CO[C@H]1CCCCO1	34745299	KBOSCLLZVHJNLV-VIFPVBQESA-N	188.267	1.548	0	50	ADAA	
OC[C@@]12CC=CC[C@@]1(CO)CC2	45027641	FTHWXPVRFHVDMX-UWVGGRQHSA-N	168.236	1.088	0	50	ADAA	
C[C@H]1Nc2ccccc2C(=O)N1C	59047395	RJXMOZGBHMZNRM-ZETCQYMHSA-N	176.219	1.530	0	50	ADAA	
COC(=O)c1ccc(C2(N)CC2)cc1	66055218	JUMQWXLIAYMPHT-UHFFFAOYSA-N	191.230	1.421	0	50	ADAA	in-vitro
O=C1CSc2ccccc21	89223552	ADHAJDDBRUOZHJ-UHFFFAOYSA-N	150.202	1.975	0	50	ADAA	in-vitro
COc1cc(N)nc(Cl)c1	91301707	FCGMZVCWMJGMRF-UHFFFAOYSA-N	158.588	1.326	0	50	ADAA	in-vitro
O=C(O)[C@@H]1NCCc2ccsc21	141607100	OCEBBRCFHOQOQC-ZCFIWIBFSA-N	183.232	1.020	0	50	ADAA	
COc1cc(N)cc(Cl)c1OC	165509492	WKUJGLJEEHTCAX-UHFFFAOYSA-N	187.626	1.939	0	50	ADAA	
NC(=O)[C@H]1C[C@H]1c1cccc(F)c1	168571747	PSNZIBUFOWMWIV-IUCAKERBSA-N	179.194	1.415	0	50	ADAA	
C[Si](C)(C)CCOCn1cncn1	196527625	DHWQQVXDRKXOCV-UHFFFAOYSA-N	199.330	1.590	0	50	ADAA	in-vitro
FCCCN1CCCc2n[nH]cc21	336148825	SQHUGFPOFJOSBH-UHFFFAOYSA-N	183.230	1.522	0	50	ADAA	
Cc1n[nH]c(C)c1[C@@H]1COCCN1C	583652218	JQMKCZGWDNSAIA-VIFPVBQESA-N	195.266	1.030	0	50	ADAA	
CC1(C)CC[C@@](O)([C@@H](N)C2CC2)C1	958527559	COJLGYUKLWXUHP-ONGXEEELSA-N	183.295	1.665	0	50	ADAA	
COc1ccc(-c2nnc(N)o2)cc1	43879	IEJVXWOVBNWQCY-UHFFFAOYSA-N	191.190	1.327	0	50	ADAA	in-vitro
CC(C)(C)NC(=O)c1ccncc1	254625	PKBWFGLUBMOFKU-UHFFFAOYSA-N	178.235	1.610	0	50	ADAA	in-vitro
COc1ccc(CCN)cc1	391188	LTPVSOCPYWDIFU-UHFFFAOYSA-N	151.209	1.196	0	50	ADAA	in-vitro
CCOC(=O)C[C@@H](O)c1ccccc1	395676	DVIBDQWVFHDBOP-SNVBAGLBSA-N	194.230	1.673	0	50	ADAA	in-vitro
Nc1cccc(C(F)(F)F)c1N	1595329	PQFRTJPVZSPBFI-UHFFFAOYSA-N	176.141	1.870	0	50	ADAA	in-vitro
CCC(=O)c1ccccc1N	1635722	ISWMPZKCFGUBPJ-UHFFFAOYSA-N	149.193	1.862	0	50	ADAA	in-vitro
C=COC(=O)/C=C/C	1680772	IYNRVIKPUTZSOR-HWKANZROSA-N	112.128	1.249	0	50	ADAA	
Fc1nc(F)c(Cl)c(F)n1	1845799	GOYNRDSJTYLXBU-UHFFFAOYSA-N	168.505	1.547	0	50	ADAA	in-vitro
CC(=O)Oc1ccc(C(C)=O)c(O)c1	3039066	XBBMROOTCQXGMR-UHFFFAOYSA-N	194.186	1.520	0	50	ADAA	
NC[C@@H]1CCCN2CCCC[C@H]12	4577241	WSBDCEJEINRUML-VHSXEESVSA-N	168.284	1.210	0	50	ADAA	biogenic
CCC(=O)Nc1cc(N)ccc1OC	9264604	VIADYJCEFAGKCG-UHFFFAOYSA-N	194.234	1.626	0	50	ADAA	in-vitro
CC(=O)c1ccc(C)c(O)c1	14488646	MFJCFSDSJMSMQK-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	in-vitro
NCc1nc2ccc(Cl)cc2o1	14987885	GGBMLKKASVIWMW-UHFFFAOYSA-N	182.610	1.940	0	50	ADAA	
CN(C)[C@@H](CN)c1cccc(Cl)c1	19201721	MSSOZCIZQIKCDH-JTQLQIEISA-N	198.697	1.901	0	50	ADAA	in-vitro
CCN(CC)C[C@@H]1CCCCN1	19369223	WTIYGHQFUHZRDA-JTQLQIEISA-N	170.300	1.470	0	50	ADAA	in-vitro
CCN(CC)CCn1cccn1	38537764	JPJBURDLVZPQQP-UHFFFAOYSA-N	167.256	1.225	0	50	ADAA	in-vitro
O=Cc1ccc(C(=O)O)cc1Cl	39202445	STTXUSSNIZOQGV-UHFFFAOYSA-N	184.578	1.851	0	50	ADAA	
Cc1cnc(CN)c(C)c1	66322823	PDCOMACPZBDJAI-UHFFFAOYSA-N	136.198	1.157	0	50	ADAA	in-vitro
NCc1cnccc1Br	66352330	BCSXLCYWDRHBGE-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	
CCOC(=O)/C=C(\N)CC(C)C	202886393	RZDLVKJNKZTMKU-VURMDHGXSA-N	171.240	1.438	0	50	ADAA	
COc1cc(C(=O)O)cc2c1OCC2	214946645	MEEQICRWRRGNKR-UHFFFAOYSA-N	194.186	1.328	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2	250513073	CYRBRQZTPDNLKV-CIUDSAMLSA-N	165.236	1.477	0	50	ADAA	
Cc1ccnc(N2CCC[C@H](F)C2)n1	336324524	UWEWZQLOUACLNR-VIFPVBQESA-N	195.241	1.723	0	50	ADAA	
C=CC(=O)N1CC(c2ccccc2)C1	863970147	BNHYATAMWMSJDP-UHFFFAOYSA-N	187.242	1.798	0	50	ADAA	
C=CC(=O)Nc1cc(C)nc(C)n1	2069355973	YVEXIGOTTKSMDU-UHFFFAOYSA-N	177.207	1.218	0	50	ADAA	
Cc1cc(N)n(Cc2ccccc2)n1	249581	WRHZMJSDCJXWDL-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)N1CCCCCC1	1593272	ITTOPIJVHLMAJK-JTQLQIEISA-N	199.294	1.814	0	50	ADAA	
CCN(CC)C(C)(C)CO	1669839	IJWQSGBLQWYBPS-UHFFFAOYSA-N	145.246	1.099	0	50	ADAA	
CCCCCC[C@H](O)C(=O)O	1731997	JKRDADVRIYVCCY-ZETCQYMHSA-N	160.213	1.402	0	50	ADAA	endogenous,in-man
Cc1ccc(N)c(F)n1	2384073	QTJMEDHISAJXDF-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
Cc1c(-c2ccno2)cnn1C	2526673	BNPQWZDZRNPLAU-UHFFFAOYSA-N	163.180	1.384	0	50	ADAA	in-vitro
COC(=O)c1nc2ccccc2[nH]1	2541022	LKUBWDNDGBVKFK-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Cn1cc(CC(N)=O)c2ccccc21	2583750	CIUCCWRSRUINHE-UHFFFAOYSA-N	188.230	1.206	0	50	ADAA	
C[C@H](O)c1ccccc1F	2598066	SXFYVXSOEBCFLV-LURJTMIESA-N	140.157	1.879	0	50	ADAA	in-vitro
O=C1CCC[C@@]2(CCCC2=O)C1	3074762	GZUOZFWXOVABNP-SNVBAGLBSA-N	166.220	1.869	0	50	ADAA	
N=C(S)[C@@H]1COc2ccccc2O1	4009929	ZOHVHNZPAGHKKO-QMMMGPOBSA-N	195.243	1.733	0	50	ADAA	
COc1cc2c(cc1C=O)CCC2	4384413	DWWCZKVBNWJJHC-UHFFFAOYSA-N	176.215	1.996	0	50	ADAA	
Cc1nc2ncnc(Cl)c2[nH]1	4429571	MZYQXIIORWCBHF-UHFFFAOYSA-N	168.587	1.315	0	50	ADAA	in-vitro
N#CN1c2ccccc2C=C[C@H]1O	4578264	GXIXLQJBGXQENY-SNVBAGLBSA-N	172.187	1.319	0	50	ADAA	in-vitro
C[C@]1(O)CC=CCC1	5764276	TYTCCHDSBUCLPV-ZETCQYMHSA-N	112.172	1.478	0	50	ADAA	
COC(=O)C=C1CCCC1	5996862	ZDBCSZOFHPULAS-UHFFFAOYSA-N	140.182	1.660	0	50	ADAA	
c1cncc([C@H]2CSCCN2)c1	15020704	VMUCLRLJLVBTPL-SECBINFHSA-N	180.276	1.459	0	50	ADAA	in-vitro
COc1cccc(N)c1F	21304522	KOSZHDVTNURERE-UHFFFAOYSA-N	141.145	1.417	0	50	ADAA	
Nc1cccc2c1CCC2=O	30678160	HCPYYLKYVRPDKI-UHFFFAOYSA-N	147.177	1.398	0	50	ADAA	in-vitro
CCc1nc(Cl)c(N)c(Cl)n1	32155039	IQHHPQSMYVIVOB-UHFFFAOYSA-N	192.049	1.928	0	50	ADAA	
CN[C@H]1Cc2ccccc2O[C@@H]1C	60023044	XZVYFMLXHXGBLL-SCZZXKLOSA-N	177.247	1.598	0	50	ADAA	
Nc1cc(Cl)ncc1F	67801420	PANPPUXFOOUHIF-UHFFFAOYSA-N	146.552	1.456	0	50	ADAA	in-vitro
C1CN(CC2CC2)C[C@@]2(C1)CCNC2	72133000	DLWWPZKVOAYCLY-LBPRGKRZSA-N	194.322	1.472	0	50	ADAA	
CNc1c(C)cccc1N	75525292	LITJVIDAGYUHGN-UHFFFAOYSA-N	136.198	1.619	0	50	ADAA	
C[C@H]1C[C@@H](C(=O)O)C1	100060803	ZLXHOVJKNATDMT-URHBZAFASA-N	114.144	1.117	0	50	ADAA	
CCOc1ccc(N)c(C)n1	123075473	FQTFLLOYAFRENP-UHFFFAOYSA-N	152.197	1.371	0	50	ADAA	
CC(C)(C)n1nccc1O	149417359	TUTQWVKMEDTHJO-UHFFFAOYSA-N	140.186	1.344	0	50	ADAA	
CCn1cc2c(n1)C[C@@H](C(=O)O)CC2	219835669	ZNPCNYNQJWRZET-ZETCQYMHSA-N	194.234	1.093	0	50	ADAA	
C[C@@H]1[C@H](C(=O)O)O[C@@H]2CCCC[C@H]12	242495766	GPUIADZSOMSXNY-JQCXWYLXSA-N	184.235	1.665	0	50	ADAA	
Nc1cc(C(=O)O)c2cccnc2c1	261507852	MVUUCCOJYSYZCA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	
NNc1ccc(C(F)(F)F)cc1	159631	DBNLGTYGKCMLLR-UHFFFAOYSA-N	176.141	1.991	0	50	ADAA	in-vitro
Cc1cc(=O)cc(C)o1	163377	VSYFZULSKMFUJJ-UHFFFAOYSA-N	124.139	1.257	0	50	ADAA	in-vitro
Cc1cc(C)nc(C)n1	331029	HCATUIMBJIDQDT-UHFFFAOYSA-N	122.171	1.402	0	50	ADAA	in-vitro
CC(=O)[C@H]1COc2ccccc2O1	342622	KVCWAZWJLMNADA-SNVBAGLBSA-N	178.187	1.415	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)cn1	391224	RZOKQIPOABEQAM-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
Brc1cc[nH]n1	967346	XHZWFUVEKDDQPF-UHFFFAOYSA-N	146.975	1.172	0	50	ADAA	
CC(C)(O)[C@H](N)c1ccccc1	1594446	FAKPSIGKWYUNJZ-SECBINFHSA-N	165.236	1.457	0	50	ADAA	
CC(=O)CCCCC(=O)O	1664508	IZOQMUVIDMLRDC-UHFFFAOYSA-N	144.170	1.220	0	50	ADAA	
COc1ccccc1[C@H]1O[C@H]1C(=O)O	1702955	YGWHNUMBAAAKPS-RKDXNWHRSA-N	194.186	1.220	0	50	ADAA	
CCOC(=O)CNc1cccc(C)c1	1732067	JZCIUMVCWIEEQX-UHFFFAOYSA-N	193.246	1.970	0	50	ADAA	
CC1(C)CC(=O)CC(C)(C)N1	1747064	JWUXJYZVKZKLTJ-UHFFFAOYSA-N	155.241	1.496	0	50	ADAA	endogenous,in-man
C/C=C(\C)CN1CCC[C@@H](C(N)=O)C1	2498090	VMOYOJPOPJQSJM-OTVCUZDGSA-N	196.294	1.150	0	50	ADAA	
COc1cccc2c1CC[C@@H](N)C2	2567333	SIHPGAYIYYGOIP-SECBINFHSA-N	177.247	1.511	0	50	ADAA	in-vitro
CCCC[C@@H](C)C(N)=O	2895835	ZRLFRWNYFMYZEG-ZCFIWIBFSA-N	129.203	1.298	0	50	ADAA	
CCC[C@@H]1NCCCS1	3640488	KIUKNTRFKHZXRI-SSDOTTSWSA-N	145.271	1.839	0	50	ADAA	
COC(=O)NCCc1ccccc1	5526206	QIWRMPPFDARXPF-UHFFFAOYSA-N	179.219	1.585	0	50	ADAA	
COc1ccc(O)c(C)c1	14590427	PKDVWOVKDPEBQF-UHFFFAOYSA-N	138.166	1.709	0	50	ADAA	
Nc1cccc(Br)c1N	15021415	VWYTZNPMXYCBPK-UHFFFAOYSA-N	187.040	1.614	0	50	ADAA	in-vitro
CCOc1ccc(OCC(=N)N)cc1	16647962	OSXVCEZFYXOEFZ-UHFFFAOYSA-N	194.234	1.400	0	50	ADAA	in-vitro
COc1ccc(C)cn1	21981992	NFQGQMBFMIIIOR-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	in-vitro
C[C@@H]1CN(Cc2ccc[nH]2)C[C@@H](C)O1	23282137	LTIWNBFJWLFXPY-NXEZZACHSA-N	194.278	1.624	0	50	ADAA	
CCOC(=O)c1n[nH]c2cnccc12	35269822	DEBPRNDMJGKCBA-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	in-vitro
O=C1CCC[C@@H](C(=O)O)CC1	44138763	TUHVNUTVSDQMJV-ZCFIWIBFSA-N	156.181	1.220	0	50	ADAA	
C[C@@]1(CC(=O)O)CCCC(=O)C1	45072292	KRQDTGNRVHFLHT-SECBINFHSA-N	170.208	1.611	0	50	ADAA	
N[C@H]1CCOc2ccc(F)cc2C1=O	62614925	QGXARTWVWGXYCI-QMMMGPOBSA-N	195.193	1.118	0	50	ADAA	
CCOC(=O)c1n[nH]c2cccnc12	72193753	AVYQUJPXOZPFCU-UHFFFAOYSA-N	191.190	1.135	0	50	ADAA	in-vitro
O=Cc1ccn([C@@H]2CCCCO2)n1	97756641	JNTXHAJHUREAED-VIFPVBQESA-N	180.207	1.395	0	50	ADAA	
O[C@H]1C[C@H](COCc2ccccc2)C1	100007031	KVQOEODTOJCIPA-TXEJJXNPSA-N	192.258	1.974	0	50	ADAA	in-vitro
C=CC(=O)N[C@H]1CS[C@H](C)C1	307576280	MTNDOHGMHHRTJS-RNFRBKRXSA-N	171.265	1.183	0	50	ADAA	
N[C@@H]1[C@@H]2Cc3cc(F)ccc3[C@H]12	521398429	GXQQKUOFTSWVRE-KXUCPTDWSA-N	163.195	1.423	0	50	ADAA	
CC(=O)N1CCC[C@@H](CCO)CC1	616626645	BXSFEYWOUAAMMY-SNVBAGLBSA-N	185.267	1.017	0	50	ADAA	
Nc1cccc2cccnc12	105176	WREVVZMUNPAPOV-UHFFFAOYSA-N	144.177	1.817	0	50	ADAA	in-vitro
NC(=O)c1cccc(F)c1F	156163	DDAINDMVKSETGF-UHFFFAOYSA-N	157.119	1.064	0	50	ADAA	in-vitro
CCn1ncc(Cl)c1C(=O)O	392141	ZGZXVMWVZJUGBM-UHFFFAOYSA-N	174.587	1.255	0	50	ADAA	in-vitro
Sc1ncn(-c2ccccc2)n1	392796	OJTPBFMSYXRIJE-UHFFFAOYSA-N	177.232	1.556	0	50	ADAA	in-vitro
CCNCc1ccccc1	1683527	HVAAHUDGWQAAOJ-UHFFFAOYSA-N	135.210	1.796	0	50	ADAA	
O=C(O)/C=C/c1ccccn1	1691506	LKDFTXDJKHGCAC-SNAWJCMRSA-N	149.149	1.179	0	50	ADAA	in-vitro
COC(=O)CCN1CCCC[C@@H]1C	1718813	PJCRNZVEJBXMEZ-VIFPVBQESA-N	185.267	1.424	0	50	ADAA	
C[C@H](N)Cc1ccc2c(c1)OCC2	3651181	VRNGXHJGMCJRSQ-QMMMGPOBSA-N	177.247	1.511	0	50	ADAA	in-vitro
CNCc1nnc(-c2ccccc2)o1	4344071	WVVQCQZLRFXKEZ-UHFFFAOYSA-N	189.218	1.456	0	50	ADAA	in-vitro
CN(C)CCC(=O)C(C)(C)C	4792597	YZXDDIUXFGJNJN-UHFFFAOYSA-N	157.257	1.553	0	50	ADAA	in-vitro
Cc1ccc(CNc2nn[nH]n2)s1	5969521	VJCIOMWUNZQNSC-UHFFFAOYSA-N	195.251	1.182	0	50	ADAA	
CC(C)c1nccn1CCCN	6677618	BRPFJVKASKRWNZ-UHFFFAOYSA-N	167.256	1.355	0	50	ADAA	in-vitro
O=C(O)c1cnc2ncccc2c1	8435708	CGXLVFZJJOXEDF-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	
OC[C@H]1CCN(c2ccccc2)C1	11892750	GJFYMULJMJYQAD-JTQLQIEISA-N	177.247	1.505	0	50	ADAA	in-vitro
CCOC(=S)S	12358685	ZOOODBUHSVUZEM-UHFFFAOYSA-N	122.214	1.238	0	50	ADAA	in-vitro
C[C@H](Oc1ccccc1Cl)C(N)=O	12380311	QHBZNQNBFUIDQR-LURJTMIESA-N	199.637	1.593	0	50	ADAA	
CC1(C)CC(O)CC(C)(C)O1	17418740	DWCANAGJFMTPNA-UHFFFAOYSA-N	158.241	1.715	0	50	ADAA	in-vitro
Nc1nnc(-c2cccc(F)c2)o1	19265194	MECVUWDGVBDYDC-UHFFFAOYSA-N	179.154	1.458	0	50	ADAA	in-vitro
Nc1ccc(S)cc1	19850183	WCDSVWRUXWCYFN-UHFFFAOYSA-N	125.196	1.558	0	50	ADAA	in-vitro
N#CNc1nccc(-c2ccncc2)n1	31820991	OQSCZZBKDURHGZ-UHFFFAOYSA-N	197.201	1.432	0	50	ADAA	
CC[C@H](N)c1cc(C)ccn1	33414641	GHYFDTDPEAFYDP-QMMMGPOBSA-N	150.225	1.800	0	50	ADAA	in-vitro
N[C@H]1Cc2ccc(F)cc2C1	40448816	VAAFFDVGGMHGHW-VIFPVBQESA-N	151.184	1.252	0	50	ADAA	
Cc1c(F)cccc1NC(=S)NN	43321419	YKUVLRJPVZJFIA-UHFFFAOYSA-N	199.254	1.294	0	50	ADAA	
Nc1cc(C2CCOCC2)ccn1	44122031	MUCDFZYUNSIRPL-UHFFFAOYSA-N	178.235	1.558	0	50	ADAA	
S=C1O[C@H]2CC3CC(C3)C[C@@H]2O1	45027936	DZFLLTWOAYAFMG-GHNGIAPOSA-N	184.260	1.875	0	50	ADAA	
CCCC1(C(=O)OC)CCNCC1	59270634	AJUVOUMFRPXUHP-UHFFFAOYSA-N	185.267	1.329	0	50	ADAA	in-vitro
CC1(C)CCCN(S(C)(=O)=O)C1	71787463	QBXRICXYBCTWDD-UHFFFAOYSA-N	191.296	1.068	0	50	ADAA	
COc1cccc(N=S=O)c1	96032117	QWAFSXBHVNRFPA-UHFFFAOYSA-N	169.205	1.723	0	50	ADAA	
COC(C)(C)C1CCNCC1	167514719	HSBTXZQAKZTNCU-UHFFFAOYSA-N	157.257	1.411	0	50	ADAA	
Nc1nc2nnc(Cl)cc2s1	205539064	APCIIDVJIBAEIK-UHFFFAOYSA-N	186.627	1.322	0	50	ADAA	
NCc1ccc(OC(F)(F)F)nc1	238682566	XWVUNDIDSHGKEW-UHFFFAOYSA-N	192.140	1.439	0	50	ADAA	
N=C(N)CC1CC(F)(F)C1	307405131	CXPANTYRXHNAEJ-UHFFFAOYSA-N	148.156	1.358	0	50	ADAA	
O=C(O)c1cncc2cccc(O)c12	498047546	BJCXIUAXJSIHIC-UHFFFAOYSA-N	189.170	1.639	0	50	ADAA	
C[C@@H]1CC(C)(C(=O)O)C[C@@H](C)O1	642841162	MLTWTOUYUILTPZ-RNFRBKRXSA-N	172.224	1.665	0	50	ADAA	
O=C(O)[C@@H]1CCC2(CCCC2)NC1	1857778267	SWIVZTMYMPZKOM-MRVPVSSYSA-N	183.251	1.383	0	50	ADAA	
OCc1ccc(F)c(F)c1	164814	GNQLTCVBSGVGHC-UHFFFAOYSA-N	144.120	1.457	0	50	ADAA	in-vitro
CN(C)c1ccc(Cl)nn1	380119	APSLTSHWUCNYLS-UHFFFAOYSA-N	157.604	1.196	0	50	ADAA	in-vitro
CC(C)(C)[C@H]1COC(=O)N1	396114	WKUHGFGTMLOSKM-RXMQYKEDSA-N	143.186	1.141	0	50	ADAA	in-vitro
COC(=O)Cc1cccc(O)c1	2006465	AMDDOQIUPAINLH-UHFFFAOYSA-N	166.176	1.108	0	50	ADAA	
O=C(O)c1ccc2[nH]ncc2c1	4202432	MAVGBUDLHOOROM-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CC1=NC(=O)NC(C)(C)C1	4759540	GUVOEDHJAAMGBB-UHFFFAOYSA-N	140.186	1.339	0	50	ADAA	
O=Cc1c[nH]nc1-c1cccnc1	9738486	BNHOXIYCATUVLV-UHFFFAOYSA-N	173.175	1.284	0	50	ADAA	in-vitro
CN[C@@H](C)Cc1ccc(F)cc1	11596739	YCWZPIHKUYZTFM-QMMMGPOBSA-N	167.227	1.976	0	50	ADAA	in-vitro
C[C@]1(c2ccccc2)COCCN1	11803845	GDEYAVDCDVVKJC-LLVKDONJSA-N	177.247	1.522	0	50	ADAA	in-vitro
CCNCc1cccc(O)c1	11920606	TUMYKIYLRIVICV-UHFFFAOYSA-N	151.209	1.502	0	50	ADAA	in-vitro
NNc1nc2ccc(Cl)cc2o1	19093433	MFBZXNCPIAFRAT-UHFFFAOYSA-N	183.598	1.767	0	50	ADAA	in-vitro
C[C@H](c1cccs1)N1CCNCC1	20264229	JUNYFCJKJIBFBK-SECBINFHSA-N	196.319	1.714	0	50	ADAA	in-vitro
O=Cc1nc(C2CC2)cs1	20445151	LLLVTDUXRVXBOA-UHFFFAOYSA-N	153.206	1.833	0	50	ADAA	
NCC1(N2CCCCC2)CCCC1	32445552	KEDRZSDDGPZNTE-UHFFFAOYSA-N	182.311	1.744	0	50	ADAA	in-vitro
COC(=O)c1ccc(CCCN)cc1	34250959	POJGCTWJHFRKNS-UHFFFAOYSA-N	193.246	1.365	0	50	ADAA	
COc1cc(NN)ccc1F	39088661	ORDIEGUJHNVCFW-UHFFFAOYSA-N	156.160	1.120	0	50	ADAA	in-vitro
CCCc1ncncc1C(=O)O	43558156	JPWDODSSYWUORQ-UHFFFAOYSA-N	166.180	1.127	0	50	ADAA	in-vitro
O[C@@H]1C=C[C@H]2C[C@H]2[C@@H]2C[C@H]12	43761967	TVFFAGPEAJNUND-QKAWAISNSA-N	136.194	1.189	0	50	ADAA	
O=C1Cc2cc(Cl)cnc2N1	44712675	RWYCBLJJMHAJCQ-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	in-vitro
F[C@@H]1CNCCCC1(F)F	110916042	IPYUDJFAFOFBEH-RXMQYKEDSA-N	153.147	1.343	0	50	ADAA	
C[C@]1(F)CC[C@@H](C(=O)O)CC1	118894222	KYKZTTVYWGGUFB-WRXNHJIOSA-N	160.188	1.989	0	50	ADAA	
CCCN[C@@H]1[C@H]2CCO[C@H]2C1(C)C	238853887	LNKAEQDCFIAODV-OPRDCNLKSA-N	183.295	1.800	0	50	ADAA	in-vitro
Cc1ccc(C(=O)O)o1	62699	OVOCLWJUABOAPL-UHFFFAOYSA-N	126.111	1.286	0	50	ADAA	in-man
COC(=O)c1ccc(OC(C)=O)cc1	389745	PGJQPLVEUVHSFQ-UHFFFAOYSA-N	194.186	1.399	0	50	ADAA	in-vitro
CN(CCO)c1ccccc1	403418	VIIZJXNVVJKISZ-UHFFFAOYSA-N	151.209	1.115	0	50	ADAA	in-vitro
COC(=O)COc1ccccc1	409231	BZCKRPHEZOHHBK-UHFFFAOYSA-N	166.176	1.238	0	50	ADAA	in-vitro
Cc1cc(O)cc(O)c1C(=O)O	901157	AMKYESDOVDKZKV-UHFFFAOYSA-N	168.148	1.104	0	50	ADAA	biogenic,in-vitro
Cc1nc(C=O)c2ccccn12	1237971	VBGXAPXLVGMZBR-UHFFFAOYSA-N	160.176	1.455	0	50	ADAA	in-vitro
CC(=O)NCc1ccc(Cl)cc1	2002188	WKBSEJMYQYVFJQ-UHFFFAOYSA-N	183.638	1.976	0	50	ADAA	
CC(C)(C)NCCCCN	2039168	JAUBXQBMUWRRNS-UHFFFAOYSA-N	144.262	1.113	0	50	ADAA	
COC(=O)c1cccc(N(C)C)c1	2516926	CABFTHPIDKWPNQ-UHFFFAOYSA-N	179.219	1.539	0	50	ADAA	in-vitro
Oc1ccc2c(c1)CCCN2	2569985	CTJSPUFGQNVJJP-UHFFFAOYSA-N	149.193	1.750	0	50	ADAA	in-vitro
CN(C)C(=O)c1ccc(F)cc1	5508916	NUOGEPIJFRZXIN-UHFFFAOYSA-N	167.183	1.528	0	50	ADAA	in-vitro
CC(C)CNC(=O)C1CCCC1	5907799	CYCOXEDSESITPY-UHFFFAOYSA-N	169.268	1.949	0	50	ADAA	
NC(=S)Nc1ccc2[nH]ncc2c1	6161249	ZGOSCSKDQWDTIK-UHFFFAOYSA-N	192.247	1.218	0	50	ADAA	
C1CN[C@H](c2nc(C3CC3)no2)C1	21503085	XXKINXALESACRW-ZETCQYMHSA-N	179.223	1.372	0	50	ADAA	
c1csc(CN2CCCNCC2)c1	23093604	UCXFSSXNVMAXCU-UHFFFAOYSA-N	196.319	1.543	0	50	ADAA	in-vitro
CCC[C@@H](O)[C@H](O)CCC	32154760	YOEZZCLQJVMZGY-HTQZYQBOSA-N	146.230	1.308	0	50	ADAA	
CCNCCN1CCCCCC1	32445498	XGFQAQPRHSNKRA-UHFFFAOYSA-N	170.300	1.472	0	50	ADAA	in-vitro
CC(C)(C(=O)O)n1cccc1	40457302	YKXUKPUNCLSXBA-UHFFFAOYSA-N	153.181	1.308	0	50	ADAA	
COc1cc(CCO)cc(F)c1F	44380691	PAQVHJGMGKLKSH-UHFFFAOYSA-N	188.173	1.508	0	50	ADAA	
CN1C(=O)C(C)(C)c2ccc(N)cc21	44682239	REGFWMJGPPJKKI-UHFFFAOYSA-N	190.246	1.523	0	50	ADAA	in-vitro
CCOCc1nc[nH]c1C	59987483	VLFWPKLUJWMNNG-UHFFFAOYSA-N	140.186	1.255	0	50	ADAA	
O=Cc1cnc2cccnc2c1	66054279	MAOABMVKXVXKFA-UHFFFAOYSA-N	158.160	1.442	0	50	ADAA	in-vitro
CO[C@H]1CCc2ncccc2C1	71774359	QQIJYVKWWFFWMC-VIFPVBQESA-N	163.220	1.585	0	50	ADAA	
Nc1cc(O)cc(Cl)c1	84426406	JOBPGDXYRPFRIV-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
OCc1ccnc(C(F)F)c1	91252380	QFRHAMWWVWECFD-UHFFFAOYSA-N	159.135	1.512	0	50	ADAA	in-vitro
COc1cncc(CCC(=O)O)c1	95347890	HPNFHDVAEVPXQT-UHFFFAOYSA-N	181.191	1.107	0	50	ADAA	in-vitro
NC[C@@H]1CC[C@H](F)C1	95829042	ZBFGGIJQWMXVBW-RITPCOANSA-N	117.167	1.083	0	50	ADAA	in-vitro
COC(=O)c1oc2ccccc2c1O	100062563	HOWXDNGXHMYIIK-UHFFFAOYSA-N	192.170	1.925	0	50	ADAA	
CC[C@@H](C)C(=O)CC(=O)OC	137988640	XAXXMCKRKUYHNJ-ZCFIWIBFSA-N	158.197	1.165	0	50	ADAA	
CNC(=O)[C@@H]1CCCc2cccnc21	143927902	PRVPODINOXUCLD-SECBINFHSA-N	190.246	1.248	0	50	ADAA	
Cc1cc(C)c2nc(CO)[nH]c2n1	149817856	KKQIUNASZAWCJV-UHFFFAOYSA-N	177.207	1.067	0	50	ADAA	
CCOC(=O)c1ncc(Cl)cn1	169805924	XKLJHMDAGGXAMJ-UHFFFAOYSA-N	186.598	1.307	0	50	ADAA	in-vitro
O=Cc1ccc2conc2c1	211824848	MPRDGIMHERSKBD-UHFFFAOYSA-N	147.133	1.640	0	50	ADAA	
Cc1cn2c(O)nc(Cl)cc2n1	238553695	OOTCEFXMBZQTPF-UHFFFAOYSA-N	183.598	1.397	0	50	ADAA	
O=C1CCC2(CC2)C(=O)C1	238583912	XVSNPBIXAFEBRJ-UHFFFAOYSA-N	138.166	1.089	0	50	ADAA	
O[C@@H]1[C@@H]2C[C@@H]2[C@H]2C[C@H]2[C@H]2C[C@@H]12	247703154	BECGEIYXMOEHAM-CSUKJFKESA-N	150.221	1.269	0	50	ADAA	
C[C@@H](N)C1CC2(CCC2)C1	575487777	VWHKUPYISDJQIH-SSDOTTSWSA-N	139.242	1.914	0	50	ADAA	
c1cnc2c(c1)N1CC[C@@H](C1)N2	642882198	AHBGIEAAOJVRPA-ZETCQYMHSA-N	161.208	1.086	0	50	ADAA	
C=CC(=O)N1CCC[C@]2(CCOC2)C1	888098815	VFCABGFQHCEOLG-NSHDSACASA-N	195.262	1.202	0	50	ADAA	
CC1(C)CC(O)([C@@H](N)C2CC2)C1	958527723	FWMNPPVDGGBJPI-QMMMGPOBSA-N	169.268	1.275	0	50	ADAA	
O=Cc1ccc(-n2cccn2)cc1	158880	PPGRDLZPSDHBIC-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
Cc1cc(C=O)c(C)n1C	336276	QCRYBEPPXKKXEW-UHFFFAOYSA-N	137.182	1.454	0	50	ADAA	in-vitro
O=C(NCCO)c1ccc(Cl)cc1	1665476	GBARCMIFTACERW-UHFFFAOYSA-N	199.637	1.062	0	50	ADAA	in-vivo
CCCOC(=O)CCC(C)=O	1680431	QOSMNYMQXIVWKY-UHFFFAOYSA-N	158.197	1.309	0	50	ADAA	endogenous,in-man
O=C1Cc2ccccc2N1	2020050	JYGFTBXVXVMTGB-UHFFFAOYSA-N	133.150	1.181	0	50	ADAA	biogenic,in-vitro
CCC(=O)OC(C)C	2031573	IJMWOMHMDSDKGK-UHFFFAOYSA-N	116.160	1.348	0	50	ADAA	endogenous,in-man
CCCCCC[C@@H](O)CCO	2509861	CGNJFUJNEYIYRZ-SECBINFHSA-N	160.257	1.700	0	50	ADAA	
NCc1noc(-c2ccccc2)n1	3882923	JEFIFQRLLDJFSE-UHFFFAOYSA-N	175.191	1.195	0	50	ADAA	in-vitro
CC(C)Cc1cc(C(=O)O)n[nH]1	4115950	OCAWPZXEVMMJMI-UHFFFAOYSA-N	168.196	1.306	0	50	ADAA	in-vitro
NC[C@H]1COc2ccccc2C1	4207371	CLWNCRSSFMSHDL-QMMMGPOBSA-N	163.220	1.196	0	50	ADAA	in-vitro
CCCC[C@@H](CC)C(=O)NCCO	5309608	HZJWACVUMVCFOB-SECBINFHSA-N	187.283	1.311	0	50	ADAA	
Cc1cncc(Br)c1N	8698207	GUAFGBUKLIFASX-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=C(O)c1ccc2ocnc2c1	11567765	WJBOXEGAWJHKIM-UHFFFAOYSA-N	163.132	1.526	0	50	ADAA	in-vitro
CC(C)[C@H](N)c1nccn1C	11848552	CMVDLQMORGEVAE-ZETCQYMHSA-N	153.229	1.076	0	50	ADAA	in-vitro
CCC/C=C\CO	12358736	ZCHHRLHTBGRGOT-PLNGDYQASA-N	100.161	1.335	0	50	ADAA	biogenic,in-vitro
CN(C)[C@@H](C(=O)O)c1ccc(F)cc1	13483631	HPWYTTSVBAFXAB-SECBINFHSA-N	197.209	1.513	0	50	ADAA	in-vitro
c1cc(C2N3CCCN2CC3)ccn1	19322683	JIKHJTHQLORZIX-UHFFFAOYSA-N	189.262	1.102	0	50	ADAA	in-vitro
Cc1cccn2cc(CC(=O)O)nc12	19831691	YCTZVTJSUDRKGV-UHFFFAOYSA-N	190.202	1.270	0	50	ADAA	in-vitro
OCc1onc2c1CCCC2	24731482	ATQYGVCVGUFDOG-UHFFFAOYSA-N	153.181	1.046	0	50	ADAA	in-vitro
C1CNC[C@H](CCN2CCCC2)C1	34449435	AHGBXHLBWUIIED-NSHDSACASA-N	182.311	1.472	0	50	ADAA	
CCOC(=O)C=C1CCC1	34728784	FGCGWHVDPBOFJE-UHFFFAOYSA-N	140.182	1.660	0	50	ADAA	
CCOC(=O)c1[nH]ccc1C=O	39248707	DHBCCUBZOOUZAX-UHFFFAOYSA-N	167.164	1.004	0	50	ADAA	in-vitro
O=C1C[C@]23C=CC=C[C@@H]2C=C[C@@H]3O1	45027809	GLTBDNVLFUHYNE-WCABBAIRSA-N	174.199	1.600	0	50	ADAA	
CC(=O)[C@@H](CC(C)C)CN(C)C	71257434	QCDJYGZCMGEQNF-JTQLQIEISA-N	171.284	1.799	0	50	ADAA	in-vitro
CC1CCC(N)(CC(=O)O)CC1	72220527	NNFMQQHATTUKJC-UHFFFAOYSA-N	171.240	1.369	0	50	ADAA	
C[C@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	100221061	JVWKHPHTJHFQAN-HGCLJGPKSA-N	195.306	1.665	0	50	ADAA	in-vitro
CO[C@@H]1[C@H]2C=CCC[C@@H]21	101044379	IMMFIXLVXBUIRX-BIIVOSGPSA-N	124.183	1.597	0	50	ADAA	
CCSc1ccc[nH]c1=O	238302366	XDLYBXIAVDXHAO-UHFFFAOYSA-N	155.222	1.487	0	50	ADAA	
OCc1noc2cc(Cl)ccc12	238669007	SNCGMLZHTOOGNA-UHFFFAOYSA-N	183.594	1.974	0	50	ADAA	
N[C@@H]1[C@@H]2Cc3c(Cl)cccc3[C@H]12	521398819	GAZUXWZBUWKWSE-FKTZTGRPSA-N	179.650	1.937	0	50	ADAA	in-vitro
COCC1(C(=O)O)CC=CC1	575479366	ORRIVTYAJRAIPE-UHFFFAOYSA-N	156.181	1.054	0	50	ADAA	
CCN1CCn2c(nc(C)c2C)C1	624508784	LHSNIDOWRZPLFF-UHFFFAOYSA-N	179.267	1.335	0	50	ADAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2O1	675050361	DEAGVEWALCJWNK-YIZRAAEISA-N	184.235	1.507	0	50	ADAA	
O=C(O)C=Cc1cccs1	1903360204	KKMZQOIASVGJQE-UHFFFAOYSA-N	154.190	1.846	0	50	ADAA	
Cc1ccc(C(=O)O)c(N)c1	167235	RPGKFFKUTVJVPY-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro,metabolite
Cc1nc2sc(C)cc2c(=O)[nH]1	481713	UZIACMXTVRDBAY-UHFFFAOYSA-N	180.232	1.601	0	50	ADAA	in-vitro
NC(=O)Cc1ccc2ccccc2c1	1646257	LVYUDSCQJGQXBI-UHFFFAOYSA-N	185.226	1.868	0	50	ADAA	in-vitro
COc1cc(C)cc(C(=O)O)c1	1720480	ALUKWQVSCATDLJ-UHFFFAOYSA-N	166.176	1.702	0	50	ADAA	biogenic,in-vitro
O=Cc1ccc(F)c(C(=O)O)c1	2540323	XZUFXXPSLGVLFC-UHFFFAOYSA-N	168.123	1.336	0	50	ADAA	in-vitro
C[C@@H]1NCC[C@@]2(O)CCCC[C@H]12	3866181	LVDLOGDWSPRQQJ-AEJSXWLSSA-N	169.268	1.290	0	50	ADAA	
C[S@](=O)c1ccc(O)cc1	4015386	ZCQSJUGIZGMDDA-SNVBAGLBSA-N	156.206	1.130	0	50	ADAA	in-vitro
CC1=C[C@H](O)CCC1	4528632	XNDZQQSKSQTQQD-SSDOTTSWSA-N	112.172	1.478	0	50	ADAA	
Cc1csc([C@@H]2CCCNC2)n1	11632017	WFKAJMCEZSRFSB-MRVPVSSYSA-N	182.292	1.919	0	50	ADAA	in-vitro
Cc1ccc2[nH]c(=O)sc2c1	14984959	ZJFQBNCCRYZGSL-UHFFFAOYSA-N	165.217	1.898	0	50	ADAA	in-vitro
CSC[C@@H](C)C(=O)O	34128013	LJGHYEQLQGHZJS-SCSAIBSYSA-N	134.200	1.070	0	50	ADAA	in-vitro
CCOC(=O)CC1CCC1	38534276	JPXIQOLOFKDUFB-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	in-vitro
Cc1cc(N)c(O)cc1F	39118733	CKYBYAPXZDFLNQ-UHFFFAOYSA-N	141.145	1.422	0	50	ADAA	
Cc1cnc2[nH]cc(C(=O)O)c2c1	39961351	MHTZMYMOQLUMHK-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
CN[C@@H](C)C(=O)c1ccc(F)cc1	41609383	MWKQPIROPJSFRI-ZETCQYMHSA-N	181.210	1.616	0	50	ADAA	in-vitro
COC(=O)c1cc(OC)c(F)cc1N	50034178	YNDCEJXRQUITDF-UHFFFAOYSA-N	199.181	1.203	0	50	ADAA	
CCCC(N)(CCC)CC(=O)OC	86851277	CRODQOPCQUVYNY-UHFFFAOYSA-N	187.283	1.847	0	50	ADAA	
Cc1[nH]c(-c2ccccc2)nc1CO	89223932	RUEBPOOTFCZRBC-UHFFFAOYSA-N	188.230	1.877	0	50	ADAA	in-vitro
Clc1cnc2c(c1)NCCO2	95762239	CAVLKBJYEVZUBD-UHFFFAOYSA-N	170.599	1.539	0	50	ADAA	in-vitro
C1CCC2=C(C1)C[C@H]1N[C@@H]1C2	101042508	PIOHIXVHUAIZEO-NXEZZACHSA-N	149.237	1.991	0	50	ADAA	
C[C@]1(C(=O)O)CC[C@H](O)CC1	143906455	NRJADRDKYOBCKH-FKQCQYRASA-N	158.197	1.012	0	50	ADAA	
O=C(O)C1CC(C(F)F)C1	146467121	XRSUGPIWOGKMJP-UHFFFAOYSA-N	150.124	1.362	0	50	ADAA	
C[Si](C)(C)C	169743018	CZDYPVPMEAXLPK-UHFFFAOYSA-N	88.226	1.954	0	50	ADAA	in-vitro
Sc1ncc(C2CCC2)[nH]1	259095259	NMQYKVSXJZREDP-UHFFFAOYSA-N	154.238	1.966	0	50	ADAA	
CC(C)C[C@H](N)c1ocnc1C(=O)O	616568938	ODQKWKDWDYGPGY-LURJTMIESA-N	198.222	1.419	0	50	ADAA	
CC(=O)NCc1oc(C(C)C)nc1C	646361582	XGDQGTJWCKKQED-UHFFFAOYSA-N	196.250	1.743	0	50	ADAA	
CCCN(CC)c1cc(N)c(N)cn1	669382676	MLAXOCUUHYQPLK-UHFFFAOYSA-N	194.282	1.482	0	50	ADAA	
NC[C@@H]1CC[C@H](C2CCCCC2)CN1	757212095	LNYAPXUEOUDEIO-RYUDHWBXSA-N	196.338	1.894	0	50	ADAA	
CCOC(=O)[C@@H]1CCNC12CCC2	1536221422	DWDMMJJRCTWAIQ-QMMMGPOBSA-N	183.251	1.082	0	50	ADAA	
[O-][n+]1cccc2cccc(O)c21	388136	FJKUOCCQEBLPNX-UHFFFAOYSA-N	161.160	1.179	0	50	ADAA	in-vitro
CCOc1cc(O)ccc1OC	393443	YYXJGWHFSNJMDX-UHFFFAOYSA-N	168.192	1.800	0	50	ADAA	
O=C(O)C1=CCCC1	1677125	PYRZPBDTPRQYKG-UHFFFAOYSA-N	112.128	1.181	0	50	ADAA	in-vitro
Cc1nnc(S)s1	4528607	FPVUWZFFEGYCGB-UHFFFAOYSA-N	132.213	1.135	0	50	ADAA	in-vitro
CCCOCC1CCNCC1	12138129	FMIMGQMLQBJZDK-UHFFFAOYSA-N	157.257	1.413	0	50	ADAA	in-vitro
O=C1CCCC[C@@]1(O)c1cccnc1	12650823	JXCDTKJBXRBNQN-LLVKDONJSA-N	191.230	1.412	0	50	ADAA	
CC1(C)C[C@@H](CO)CCO1	19093385	IHXUJOUBCCPWGV-ZETCQYMHSA-N	144.214	1.184	0	50	ADAA	in-vitro
CNc1nccs1	19872627	DWVCPSQPTSNMRX-UHFFFAOYSA-N	114.173	1.185	0	50	ADAA	
N[C@H](CF)c1ccccc1	20285796	KSWGCLOZHMSHGB-MRVPVSSYSA-N	139.173	1.656	0	50	ADAA	in-vitro
O=C(O)c1ncsc1C(F)(F)F	20357795	MESLCUOAZZCUOE-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	in-vitro
OCCCCO[C@@H]1CCCCO1	22066847	MAASHSYTIKTSSQ-SECBINFHSA-N	174.240	1.302	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(N)c(OC)c1	28278499	DZXKUQHCFAKAJP-UHFFFAOYSA-N	195.218	1.454	0	50	ADAA	in-vitro
O[C@@H]1CCO[C@H](c2ccccc2)C1	38523311	VPXLNWRTGPPGRS-MNOVXSKESA-N	178.231	1.899	0	50	ADAA	in-vitro
O[C@@H]1CCO[C@@H](c2ccccc2)C1	38523312	VPXLNWRTGPPGRS-GHMZBOCLSA-N	178.231	1.899	0	50	ADAA	in-vitro
Cc1ccc2nc(N)oc2c1	39048285	HIZUIPJBTXPNHO-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
COC(=O)c1ccc2nc(O)oc2c1	39247236	FUJBKRLYHYJMNF-UHFFFAOYSA-N	193.158	1.320	0	50	ADAA	in-vitro
CCOC(=O)c1cc(O)ccc1F	47202833	YIOKGMPKRJQQJE-UHFFFAOYSA-N	184.166	1.708	0	50	ADAA	
CCn1cnc(Br)c1	72193502	MVFPZCLLTRWXOV-UHFFFAOYSA-N	175.029	1.666	0	50	ADAA	
O=C1CC2(CSC2)C1	96372388	WBGYUYFPXZSJHP-UHFFFAOYSA-N	128.196	1.083	0	50	ADAA	in-vitro
Oc1cccc2c1C1(CC1)CO2	117693992	JGQGPIIENVIKOT-UHFFFAOYSA-N	162.188	1.816	0	50	ADAA	
Cc1c(O)ccc2ncoc12	211836259	ZNEISCUOXXAGCD-UHFFFAOYSA-N	149.149	1.842	0	50	ADAA	
Oc1cccnc1OCC1CC1	261493769	IWUHFXOKYUBJFP-UHFFFAOYSA-N	165.192	1.576	0	50	ADAA	
C1CCN([C@@H]2CC[C@@H]3CNC[C@@H]32)C1	307021217	GCFVJUMYTDWRHI-OUAUKWLOSA-N	180.295	1.080	0	50	ADAA	
Cc1cccc([C@H]2NC(=O)[C@@H]2C)c1	307731519	NDTXGGASGFQNBE-SCZZXKLOSA-N	175.231	1.802	0	50	ADAA	
C[S@](=O)(=NC#N)C1CCCCC1	536957754	PMNOLNOAOUCWMO-GFCCVEGCSA-N	186.280	1.898	0	50	ADAA	in-vitro
CC(C)[C@@H](N)C1(O)CC(C)(C)C1	958528167	MZGNRAUREAPJBV-MRVPVSSYSA-N	171.284	1.521	0	50	ADAA	
COC(=O)c1c(C=O)c(C)n(C)c1C	158970	NEDLMVCFWFSFNJ-UHFFFAOYSA-N	195.218	1.241	0	50	ADAA	in-vitro
O=C(O)Cc1ccc(O)cc1	213065	XQXPVVBIMDBYFF-UHFFFAOYSA-N	152.149	1.019	0	50	ADAA	endogenous,world
CS(=O)(=O)c1ccc(F)cc1	406916	DPJHZJGAGIWXTD-UHFFFAOYSA-N	174.196	1.229	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccc(OC)cc1	1633880	VEZIKIAGFYZTCI-VMPITWQZSA-N	192.214	1.881	0	50	ADAA	endogenous,in-man
COc1c(F)ccc(O)c1F	2527861	YKDVTFGQQQDBNM-UHFFFAOYSA-N	160.119	1.679	0	50	ADAA	
C=CP(=O)(OC)OC	2560629	CQCXMYUCNSJSKG-UHFFFAOYSA-N	136.087	1.616	0	50	ADAA	
Nc1cccc(C2OCCO2)c1	2563675	SPLTWZBWXIJQME-UHFFFAOYSA-N	165.192	1.314	0	50	ADAA	in-vitro
C[C@@H](O)CNc1nc2ccccc2[nH]1	3276894	PSVRXGARSFQENR-SSDOTTSWSA-N	191.234	1.356	0	50	ADAA	in-vitro
CCn1cccc1CO	8727667	LLTFMQUDTDEIPF-UHFFFAOYSA-N	125.171	1.000	0	50	ADAA	
CCNc1ccncc1	21013528	OTIDWUALRXXVIM-UHFFFAOYSA-N	122.171	1.513	0	50	ADAA	in-vitro
Cc1nc(C(F)(F)F)c[nH]1	31176470	UTUSYSDVLOWRJA-UHFFFAOYSA-N	150.103	1.737	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1CCC(=O)C1	39091250	CLOXAWYNXXEWBT-SSDOTTSWSA-N	199.250	1.633	0	50	ADAA	in-vitro
CC(C)Oc1cccc(C=O)c1O	39334070	NZXFTQLSNNUAII-UHFFFAOYSA-N	180.203	1.992	0	50	ADAA	
O=C1NC23CC=CCC12CC=CC3	39375381	BDWFCNQXVOWAOW-UHFFFAOYSA-N	175.231	1.541	0	50	ADAA	
CCn1cc(C=O)c(C(F)(F)F)n1	95098690	QODWRUTVZKZAKA-UHFFFAOYSA-N	192.140	1.734	0	50	ADAA	in-vitro
Nc1c(Cl)cc2nc[nH]c2c1F	95644387	TVQNPHQMCDTSQM-UHFFFAOYSA-N	185.589	1.938	0	50	ADAA	
O=[N+]1C=CC=C/C1=C1\C=CC=CN1O	100800292	QPAJQPJRWBQFTP-KTKRTIGZSA-N	189.194	1.835	0	50	ADAA	in-vitro
NC[C@@H]1COCC[C@@H]1c1ccccc1	214654744	CZSFKGQUJVNHGZ-VXGBXAGGSA-N	191.274	1.765	0	50	ADAA	
Cc1nsc(N2CC=CC2)n1	334616556	NBKCBBIILQMAFW-UHFFFAOYSA-N	167.237	1.223	0	50	ADAA	
C[C@@H]1C(=O)Nc2ncc(F)cc21	606303195	NKXLLTKHFGGKTB-BYPYZUCNSA-N	166.155	1.276	0	50	ADAA	
CC1([C@@H]2CCCCN2)CC1	1535823794	YMAINYZBDQNUAJ-QMMMGPOBSA-N	139.242	1.929	0	50	ADAA	
CC[C@H]1C[C@@H](O)CC2(CCNCC2)O1	1800409418	GPUSYLTULMHGEX-ZJUUUORDSA-N	199.294	1.059	0	50	ADAA	
O=C(O)CC1(c2ccccc2)CNC1	1857783847	AAPIMABBPGSIJW-UHFFFAOYSA-N	191.230	1.002	0	50	ADAA	
N[C@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1	1857783972	XEIKUZBPQQHKCG-KGDYZURWSA-N	151.253	1.770	0	50	ADAA	
CP(C)(=O)c1ccc(F)nc1	1857786146	WJRBUXDUVIQJDH-UHFFFAOYSA-N	173.127	1.469	0	50	ADAA	
O=C(O)c1ccccc1	1011	WPYMKLBDIGXBTP-UHFFFAOYSA-N	122.123	1.385	0	50	ADAA	endogenous,fda
C[N+]1=Cc2cc3c(cc2CC1)OCO3	394632	LGDCROILDUSHQX-UHFFFAOYSA-N	190.222	1.033	0	50	ADAA	in-vitro
NC(=O)Nc1ccccc1Cl	1674997	ASPIQYFYSMQBHA-UHFFFAOYSA-N	170.599	1.831	0	50	ADAA	
CCC[C@@H](C)O	2504420	JYVLIDXNZAXMDK-RXMQYKEDSA-N	88.150	1.167	0	50	ADAA	endogenous,in-man
CC/C=C/C(=O)OC	2508321	MBAHGFJTIVZLFB-SNAWJCMRSA-N	114.144	1.126	0	50	ADAA	in-vitro
N[C@H](CCO)c1ccc(Cl)cc1	2530247	JGNACDMQJLVKIU-SECBINFHSA-N	185.654	1.722	0	50	ADAA	in-vitro
Clc1nnc(Cl)c2[nH]cnc12	4760945	KDFRQLMTRRFLKG-UHFFFAOYSA-N	189.005	1.660	0	50	ADAA	
c1ccc2c(c1)OCCCO2	5175379	CBXMULHQEVXJDI-UHFFFAOYSA-N	150.177	1.848	0	50	ADAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@@H](CO)[C@H]1CO	5369291	GOZIOROFONQSKH-YNFQOJQRSA-N	170.252	1.045	0	50	ADAA	
Cc1cc(Cl)nnc1O	17426064	VCFUTDUJFGHTKM-UHFFFAOYSA-N	144.561	1.144	0	50	ADAA	
Clc1nccn2ccnc12	21303877	PREWHWRWNMLCNH-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
Cc1ccc([C@@H](CN)N(C)C)o1	23094235	KELHQGOVULCJSG-MRVPVSSYSA-N	168.240	1.149	0	50	ADAA	in-vitro
Cc1cn2cccc(C(=O)O)c2n1	31974014	ADVZTFKLJNMYJE-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
CNc1nnc(C2CC2)s1	41650616	IXHHQNQBJBSEFT-UHFFFAOYSA-N	155.226	1.457	0	50	ADAA	in-vitro
O=C1CCC(F)CC1	61717420	RYFSAMIAUWCFNT-UHFFFAOYSA-N	116.135	1.468	0	50	ADAA	in-vitro
COc1ncc(F)cc1[C@H]1CCCN1	114869409	IYJLJHGSNXDVPN-SECBINFHSA-N	196.225	1.654	0	50	ADAA	
O=C1C[C@H]2C[C@H]3CC(=O)[C@@H]4[C@@H]1[C@@H]2[C@@H]34	247853302	IFDAAQVTZNVJIS-JXASBVARSA-N	176.215	1.047	0	50	ADAA	
CC[C@@H]1NCC[C@H]1N1CCCC1	575550703	VPNWARVBIWQBQX-VHSXEESVSA-N	168.284	1.223	0	50	ADAA	
c1ccc(CSC2=NCCN2)cc1	144262	UMIMRBZSSFFXQV-UHFFFAOYSA-N	192.287	1.879	0	50	ADAA	
Nc1cccc(-c2cccc(N)n2)n1	2529186	YKSWVQYWQSZDPR-UHFFFAOYSA-N	186.218	1.308	0	50	ADAA	in-vitro
Cc1cc(C)c([C@H](N)C(=O)O)c(C)c1	2582482	ZWMOYOHAJKNZRA-JTQLQIEISA-N	193.246	1.696	0	50	ADAA	in-vitro
COC[C@@H](C)N[C@H]1CCSC1	4996411	KTZJJEXSRMYNJO-SFYZADRCSA-N	175.297	1.116	0	50	ADAA	
ClC1=CCOCC1	5104113	FSPRQDJOQDPXKZ-UHFFFAOYSA-N	118.563	1.529	0	50	ADAA	
O=C(O)c1ccc(-c2cn[nH]c2)cc1	16124549	ZGICHEMKLPXWPZ-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
CC(=O)CN1CCCCCC1	19092649	WATMULOULXASJC-UHFFFAOYSA-N	155.241	1.451	0	50	ADAA	in-vitro
O=C(O)C1CC(F)(F)C1	19407992	PLRCVBKYFLWAAT-UHFFFAOYSA-N	136.097	1.116	0	50	ADAA	in-vitro
NC12CCC(C(=O)O)(CC1)CC2	33902379	ITNWSEKOBRDGLY-UHFFFAOYSA-N	169.224	1.123	0	50	ADAA	
c1cn(C2CC2)cn1	34115111	LMUSCNPAUSJVDG-UHFFFAOYSA-N	108.144	1.218	0	50	ADAA	in-vitro
COC(=O)c1ccc(O)c(C)c1C	34370772	YRTMTNQHJZLDOA-UHFFFAOYSA-N	180.203	1.796	0	50	ADAA	in-vitro
NCc1cncc(Cl)c1	35570034	PYJXHOFNDOAAPO-UHFFFAOYSA-N	142.589	1.194	0	50	ADAA	in-vitro
CN[C@@H](C)C(=O)c1cccs1	38886089	DOZQPYDMJMLVKX-LURJTMIESA-N	169.249	1.539	0	50	ADAA	in-vitro
CNc1cc(Cl)nnc1Cl	39348670	AQXZJGCBDQTQBS-UHFFFAOYSA-N	178.022	1.825	0	50	ADAA	in-vitro
Nc1cccc(C2CCNCC2)n1	44121984	MSXYPGSDNXZJMX-UHFFFAOYSA-N	177.251	1.131	0	50	ADAA	
O=C1C[C@]23C=CC=C[C@@H]2C=C[C@H]3O1	45027810	GLTBDNVLFUHYNE-FXPVBKGRSA-N	174.199	1.600	0	50	ADAA	
Cc1cc(N)ccc1CC(=O)O	71609219	OEVBPRWILXOHQC-UHFFFAOYSA-N	165.192	1.204	0	50	ADAA	in-vitro
CC1=C[C@H](C)C(=O)N(CCO)C(C)=C1	71787001	CGOBIORDBRZDMB-VIFPVBQESA-N	195.262	1.307	0	50	ADAA	
c1ccc(NC2COC2)cc1	76577860	UZBJFLYGMMUGTI-UHFFFAOYSA-N	149.193	1.497	0	50	ADAA	
CCOC(=O)C1[C@H]2CC(F)(F)C[C@H]12	100768743	ANIVYGYORPAKNM-WDSKDSINSA-N	190.189	1.841	0	50	ADAA	in-vitro
C[C@@]12CCC(=O)[C@H]1C2	114477436	DNGLGSJXMDGAJW-VDTYLAMSSA-N	110.156	1.376	0	50	ADAA	
Fc1nc(Cl)ncc1Cl	143437997	MJZOUJUKIDQXAB-UHFFFAOYSA-N	166.970	1.923	0	50	ADAA	
CC(C)(C)OCCOCCC(=O)O	146103787	ZPVVAPBOXJIRDQ-UHFFFAOYSA-N	190.239	1.293	0	50	ADAA	
CC1=CCCN(C(=O)CCC(=O)O)C1	230808143	TZOSEUJLHCPJHD-UHFFFAOYSA-N	197.234	1.030	0	50	ADAA	
NC[C@@H](CN1CCCC1)C1CC1	258387739	UBSLMHSTYZGEIJ-JTQLQIEISA-N	168.284	1.067	0	50	ADAA	
Cc1nn2c(c1C(=O)O)CCC[C@H]2C	1857778051	XNFSIQPPNGQFCS-ZCFIWIBFSA-N	194.234	1.787	0	50	ADAA	
NC(=O)c1ccccc1Cl	152952	RBGDLYUEXLWQBZ-UHFFFAOYSA-N	155.584	1.439	0	50	ADAA	in-vitro
CC(=O)Nc1cc(C)ccn1	331098	QGZHGSGLCZEGHA-UHFFFAOYSA-N	150.181	1.348	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(OC)c1	338208	GPVDHNVGGIAOQT-UHFFFAOYSA-N	182.175	1.402	0	50	ADAA	biogenic,in-vitro
C[C@@H](C(=O)O)n1nc2ccccc2n1	356386	VVFDXKZSXMHONU-LURJTMIESA-N	191.190	1.077	0	50	ADAA	
CC[C@@H](C)OC(C)=O	394787	DCKVNWZUADLDEH-RXMQYKEDSA-N	116.160	1.348	0	50	ADAA	
CSCSC	1621620	LOCDPORVFVOGCR-UHFFFAOYSA-N	108.231	1.670	0	50	ADAA	endogenous,in-man
CCOC(=O)c1ccc(C=O)cc1	1718709	BHYVHYPBRYOMGC-UHFFFAOYSA-N	178.187	1.676	0	50	ADAA	
CC[C@@H](NC)[C@H](O)c1ccccc1	1998661	ROPFLNLFWBUBCT-GHMZBOCLSA-N	179.263	1.718	0	50	ADAA	in-vitro
CCc1cc(C(N)=S)ccn1	3872520	AEOCXXJPGCBFJA-UHFFFAOYSA-N	166.249	1.278	0	50	ADAA	fda
O=C(O)[C@@H]1CSC2(CCCC2)N1	5224054	LNFDZRROXCWEQT-LURJTMIESA-N	187.264	1.046	0	50	ADAA	
CCOC(=O)Cc1ccccc1OC	5650585	KUYZGEJNMWFBSM-UHFFFAOYSA-N	194.230	1.801	0	50	ADAA	
O=Cc1cccn1Cc1ccco1	8730278	PYBJPTHZYBWJON-UHFFFAOYSA-N	175.187	1.942	0	50	ADAA	biogenic
C[C@H](CN)CN1CCCCC1	11804618	SFNKFWIIQFWXTC-SECBINFHSA-N	156.273	1.067	0	50	ADAA	in-vitro
NC1=NC[C@@H](c2ccccc2)O1	13588697	SYAKTDIEAPMBAL-QMMMGPOBSA-N	162.192	1.073	0	50	ADAA	in-man
CNCCCc1c(C)n[nH]c1C	19088375	BNTYGROVQTUQNE-UHFFFAOYSA-N	167.256	1.179	0	50	ADAA	in-vitro
Cn1nc(C(=O)O)cc1C(F)F	20442847	XJZOYEUCGIXABG-UHFFFAOYSA-N	176.122	1.056	0	50	ADAA	
OCc1cnc(C(F)(F)F)s1	34492482	CJKBHQFTYWBAQP-UHFFFAOYSA-N	183.154	1.654	0	50	ADAA	in-vitro
COC(=O)CC1CCCC1	36407484	ILSNISVKFYYCCE-UHFFFAOYSA-N	142.198	1.740	0	50	ADAA	
Cn1cnc2cc(C=O)ccc21	40448413	PZIDCZRIHGNHPD-UHFFFAOYSA-N	160.176	1.386	0	50	ADAA	in-vitro
COCc1nc(Cl)cc(Cl)n1	58048943	JEGIGVNQAHMOII-UHFFFAOYSA-N	193.033	1.930	0	50	ADAA	in-vitro
Cc1nc2ccsc2c(=O)[nH]1	66055300	IAAFTUOIPKKJAA-UHFFFAOYSA-N	166.205	1.293	0	50	ADAA	in-vitro
O=C1OC[C@H](O)CN1c1ccccc1	71773784	UNKKRAOTXFZVTP-SECBINFHSA-N	193.202	1.004	0	50	ADAA	
COC(=O)c1ncn2ccccc12	80448911	JAHBFRLRXFGDFD-UHFFFAOYSA-N	176.175	1.121	0	50	ADAA	
C=CC(=O)N1CCS[C@H](C)C1	135387003	XYBUHLDFFDRGBE-SSDOTTSWSA-N	171.265	1.136	0	50	ADAA	
COc1ccc(C=O)c(O)c1F	221234378	YVIHBKCATSECDF-UHFFFAOYSA-N	170.139	1.352	0	50	ADAA	
O=C(O)[C@@H]1[C@H]2CCCCC[C@H]21	250847882	NMJRSGINHATSJK-JIGDXULJSA-N	154.209	1.897	0	50	ADAA	
CCNC(=O)c1cc(O)cc(F)c1	261494308	UPUPOQPJXBEBDC-UHFFFAOYSA-N	183.182	1.281	0	50	ADAA	
C=CC(=O)N[C@@H]1CS[C@H](C)C1	307576281	MTNDOHGMHHRTJS-RQJHMYQMSA-N	171.265	1.183	0	50	ADAA	
Cn1ncc2nc(C(F)F)c(N)cc21	1772717215	HIBYGRROQJBQDL-UHFFFAOYSA-N	198.176	1.488	0	50	ADAA	
Nc1cc(F)c(Cl)cc1N	152701	BSMPRJISGCTCDC-UHFFFAOYSA-N	160.579	1.644	0	50	ADAA	in-vitro
NNc1ccccc1F	153109	PENWGQNPFRRVQI-UHFFFAOYSA-N	126.134	1.111	0	50	ADAA	in-vitro
O=C(O)c1ccnn1-c1ccccc1	159010	FLYDUXCFCARXHI-UHFFFAOYSA-N	188.186	1.571	0	50	ADAA	in-vitro
Cc1cccc([C@@H](N)CC(=O)O)c1	170077	HMLYKNGYKKJNLC-VIFPVBQESA-N	179.219	1.470	0	50	ADAA	in-vitro
Cc1nc2cc(C(=O)O)ccc2n1C	376915	YEOZQWRDUXNFTF-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	in-vitro
Cc1ccc2ccccc2[n+]1C	967299	KEOLYURDXNRJEY-UHFFFAOYSA-N	158.224	1.973	0	50	ADAA	
NC(=O)c1cccc(C(F)(F)F)c1	1075975	XBGXGCOLWCMVOI-UHFFFAOYSA-N	189.136	1.804	0	50	ADAA	in-vitro
Nc1ccc(Cl)cc1O	2389348	FZCQMIRJCGWWCL-UHFFFAOYSA-N	143.573	1.628	0	50	ADAA	in-vitro
COc1ccc(O)c(F)c1	2545252	FCJHBXCQIOVMEM-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
CN1CCCCCC1=O	4283847	ZWXPDGCFMMFNRW-UHFFFAOYSA-N	127.187	1.019	0	50	ADAA	in-vitro
O=C(O)CC[C@H]1CCCO1	5426140	WUPHOULIZUERAE-ZCFIWIBFSA-N	144.170	1.030	0	50	ADAA	in-vitro
Cc1ccnc(C)n1	6071990	PMCOWOCKUQWYRL-UHFFFAOYSA-N	108.144	1.093	0	50	ADAA	
CN1CCC(Cc2cnc[nH]2)CC1	6716245	KIAVPENCSGKVQP-UHFFFAOYSA-N	179.267	1.294	0	50	ADAA	in-vitro
CC(C)CCSc1n[nH]c(N)n1	8731204	RMISFSPQPLRATK-UHFFFAOYSA-N	186.284	1.525	0	50	ADAA	
CC(C)NCc1cccnc1	10315431	CRYXHQBSIQUCFG-UHFFFAOYSA-N	150.225	1.580	0	50	ADAA	in-vitro
CC(=O)CCNC(=O)OC(C)(C)C	36220449	KMENCUFZHDXKNM-UHFFFAOYSA-N	187.239	1.490	0	50	ADAA	in-vitro
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@@H]3N	104641064	XUKBMPCBOBCRNY-QMGXLNLGSA-N	137.226	1.380	0	50	ADAA	
O=[S@](O)c1cc(F)c(F)cc1F	114597655	KBCRAPFNQWNZPS-UHFFFAOYSA-N	196.149	1.685	0	50	ADAA	
Nc1nc(C2CC2)ccc1[N+](=O)[O-]	145765158	ROGFWBKFHHAGTG-UHFFFAOYSA-N	179.179	1.449	0	50	ADAA	
COc1cc(C)c(CC(=O)O)cc1F	214928347	KUFYCLKUUGYGID-UHFFFAOYSA-N	198.193	1.770	0	50	ADAA	
Nc1c2c(cc3c1CCC3=O)CCC2	238854078	MQAJAZOCBPUPAP-UHFFFAOYSA-N	187.242	1.886	0	50	ADAA	in-vitro
C=CC(=O)N1CC[C@H]([C@H]2CCCO2)C1	952880006	BEVQIFRXMJXCEN-VHSXEESVSA-N	195.262	1.200	0	50	ADAA	
C[C@H](CO)n1ccnc1-c1ccco1	1875241049	NECLDRKSSUQYSV-MRVPVSSYSA-N	192.218	1.696	0	50	ADAA	
CC[C@H](C(N)=O)[C@H](C)CC	825	QRCJOCOSPZMDJY-RQJHMYQMSA-N	143.230	1.544	0	50	ADAA	investigational
Cc1ccc(S(C)(=O)=O)cc1	165357	YYDNBUBMBZRNQQ-UHFFFAOYSA-N	170.233	1.399	0	50	ADAA	in-vitro
O=C1CC[C@H]2CCCC[C@@H]2N1	399460	OBSYXAXPUGVQSN-SFYZADRCSA-N	153.225	1.455	0	50	ADAA	
CC(C)NC[C@H]1CCCO1	801450	PELLLKANMONICH-MRVPVSSYSA-N	143.230	1.163	0	50	ADAA	
CC[C@@H](C)C[C@H](C)N	1587853	YAHRDLICUYEDAU-RQJHMYQMSA-N	115.220	1.770	0	50	ADAA	in-vitro
Oc1ccc(O)c(F)c1F	2525459	QLKWZXXUWUOXCH-UHFFFAOYSA-N	146.092	1.376	0	50	ADAA	
O=[P@@H](O)Cc1ccccc1	3958319	PHIBEYMUALDAQI-UHFFFAOYSA-N	156.121	1.654	0	50	ADAA	
O=C(O)c1cc(-c2ccncc2)[nH]n1	4384473	PHKNKTBPYNCTGD-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	
COC(=O)[C@H]1CCN1C(C)(C)C	4982859	ZNMJVYVCCXSTAT-SSDOTTSWSA-N	171.240	1.032	0	50	ADAA	in-vitro
CC[C@H](CCN)n1cccn1	12357759	JSTGFYQVFVXIJS-MRVPVSSYSA-N	153.229	1.183	0	50	ADAA	
Cc1cc(=O)[nH]c2c1CCC2	16974292	HFLWTMZFPBSEFU-UHFFFAOYSA-N	149.193	1.172	0	50	ADAA	in-vitro
CCOc1ccc(N)nc1	19868934	WCKZZIDVKJIEAP-UHFFFAOYSA-N	138.170	1.063	0	50	ADAA	in-vitro
C[C@]12C=C[C@H](O)C[C@H]1C[C@@H](O)CC2	25624895	LCDRGHHSGHFUSB-XWLWVQCSSA-N	182.263	1.475	0	50	ADAA	
CC(C)(C)OC(=O)N[C@@H]1C=C[C@H](O)C1	26894751	UWWUTEZECIYOCW-SFYZADRCSA-N	199.250	1.201	0	50	ADAA	in-vitro
C[C@]12CC=CC[C@]1(C)C(=O)N2	45069684	OUWRPGVSULMWOC-BDAKNGLRSA-N	151.209	1.231	0	50	ADAA	
NNc1ccc(Br)nc1	62152141	NNXMHHZWYHESGQ-UHFFFAOYSA-N	188.028	1.130	0	50	ADAA	in-vitro
Cc1cc(C=O)ccc1C(=O)O	95628727	OIWOOOJFKXTXKV-UHFFFAOYSA-N	164.160	1.506	0	50	ADAA	in-vitro
O=C(O)/C(S)=C/c1cccc(O)c1	100902493	ZJPAJWLDOAPPSE-YVMONPNESA-N	196.227	1.748	0	50	ADAA	
COC(=O)N1[C@@H]2[C@H](C)C=C[C@@H](C)[C@H]21	104277340	NFPXPVFVDZYKEQ-FNCVBFRFSA-N	181.235	1.648	0	50	ADAA	
OCc1ccc2ccccc2c1CO	116810937	HETNNUSMWLIANA-UHFFFAOYSA-N	188.226	1.824	0	50	ADAA	in-vitro
C[C@H]1C[C@H](C)CN(C#N)C1	168159167	YKEIKOPKKLMDGP-YUMQZZPRSA-N	138.214	1.445	0	50	ADAA	
O=C1NCCN1c1ccc(F)cc1F	169071077	SIFOTWMXKFTRFR-UHFFFAOYSA-N	198.172	1.494	0	50	ADAA	
CC[C@]12CNC[C@@H]1C2	204516182	ZAPBJKNMYYDVGK-BQBZGAKWSA-N	111.188	1.006	0	50	ADAA	
O=C1N[C@@H]2C=C[C@H]3C=C[C@H]1[C@H]2C=C3	230109718	CNKFNLUAIMJVQJ-DOLQZWNJSA-N	173.215	1.029	0	50	ADAA	
FC[C@H]1CCCN1c1ncccn1	307657306	AYTUPGMHXSASFZ-MRVPVSSYSA-N	181.214	1.415	0	50	ADAA	
C[C@H]1CC[C@@H](C)C(=O)[C@@H]1F	536954830	MIZUIBGPNDRZIO-RRKCRQDMSA-N	144.189	1.960	0	50	ADAA	
O=Cc1ccnn1C(F)(F)F	575602248	VYKACKKAIKLQJO-UHFFFAOYSA-N	164.086	1.172	0	50	ADAA	
NC[C@H](O)c1ccc2ccccc2c1	169987	PGJHAXAIVJIVSM-LBPRGKRZSA-N	187.242	1.832	0	50	ADAA	in-vitro
COc1cc2c(cc1OC)C(=O)OC2	384402	UKFAWRZYFYOXEG-UHFFFAOYSA-N	194.186	1.374	0	50	ADAA	biogenic,in-vitro
COC(CSC)CSC	395477	MOISORXUYSHXRU-UHFFFAOYSA-N	166.311	1.727	0	50	ADAA	in-vitro
CCC(=O)n1nnc2ccccc21	578563	BIKSHPLWNCZDNW-UHFFFAOYSA-N	175.191	1.482	0	50	ADAA	
CCCN1C(=O)C(=O)c2ccccc21	1914800	SSUNBCWMOHUMAX-UHFFFAOYSA-N	189.214	1.626	0	50	ADAA	in-vitro
Nc1ccc(C(=O)NC2CC2)cc1	2007716	TZPIKGCQLFRHGR-UHFFFAOYSA-N	176.219	1.161	0	50	ADAA	in-vitro
CCCC(=O)OCC(F)(F)F	2555221	DEXWRCYOMLUJRF-UHFFFAOYSA-N	170.130	1.892	0	50	ADAA	in-vitro
C[C@@H](N)CCCC(C)(C)O	3079364	LREQLEBVOXIEOM-SSDOTTSWSA-N	145.246	1.275	0	50	ADAA	world
CSc1nc(-c2ccncc2)n[nH]1	6703861	XSWFUYNRLMZIRB-UHFFFAOYSA-N	192.247	1.589	0	50	ADAA	
Cc1cccc(N2CC[C@@H](CN)C2)c1	11891489	AFCJJROHYQBMGK-NSHDSACASA-N	190.290	1.780	0	50	ADAA	
Nc1nccc(Cl)c1Cl	14982047	WLIWKYZJBIUWSG-UHFFFAOYSA-N	163.007	1.971	0	50	ADAA	
O=Cc1c(F)ccc(F)c1O	15444622	PWGMIHBQTCIAKM-UHFFFAOYSA-N	158.103	1.483	0	50	ADAA	in-vitro
Cc1ccc2nc[nH]c(=O)c2c1	17819373	JUCDXPIFJIVICL-UHFFFAOYSA-N	160.176	1.232	0	50	ADAA	in-vitro
COC(=O)c1cccc2[nH]cnc12	26893335	UZMYAXZLWVFGBD-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
C1C[C@@H]2CNCC[C@H]2C1	34294794	KPXSPHQLZBMRLW-HTQZYQBOSA-N	125.215	1.396	0	50	ADAA	
N[C@H]1CCCN(c2nccs2)C1	40434256	BGILKUDVVFXDRH-ZETCQYMHSA-N	183.280	1.071	0	50	ADAA	
CC(C)c1nc(Cl)no1	49584987	FFTIXTYCNSSYIA-UHFFFAOYSA-N	146.577	1.846	0	50	ADAA	in-vitro
O=C1CC(C(F)(F)F)C1	84325474	GULIEOHEXPTMGR-UHFFFAOYSA-N	138.088	1.528	0	50	ADAA	
CCOC(=O)c1nccn2cccc12	95742829	KFLBCJVZIOWQAO-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
NC[C@H]1CC[C@@H](F)C1	95829046	ZBFGGIJQWMXVBW-NTSWFWBYSA-N	117.167	1.083	0	50	ADAA	in-vitro
C=Cc1ccc(C[C@H](N)C(=O)O)cc1	146325291	FEXQXSKTRZQJLH-JTQLQIEISA-N	191.230	1.284	0	50	ADAA	
Nc1ccc(Cl)c(F)c1N	169797812	PWYTVGWBHGZPTG-UHFFFAOYSA-N	160.579	1.644	0	50	ADAA	
Clc1ccc(C2CNC2)nc1	238562648	MOAARRKDFJYODL-UHFFFAOYSA-N	168.627	1.422	0	50	ADAA	
Oc1cc(F)nc(C(F)(F)F)c1	238699904	UJCUTUPLSYALPK-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
COC(=O)[C@@H]1CCCc2cn[nH]c21	257910157	ARGCTXHUFFXPDE-SSDOTTSWSA-N	180.207	1.003	0	50	ADAA	
O=C(O)[C@@H](F)[C@H]1CCSC1	258633216	XXMJJGNEXBLQBT-WHFBIAKZSA-N	164.201	1.162	0	50	ADAA	
CC(=O)OCc1ncc(C(C)C)o1	379407120	YBZMITSYDNRCGX-UHFFFAOYSA-N	183.207	1.861	0	50	ADAA	
CC1(C)CC=CCNC1	1775954790	JPRAWJYJVVNUML-UHFFFAOYSA-N	125.215	1.562	0	50	ADAA	
CC1=CC2(CCNCC2)OCC1	1800410374	SBYHHGFEIFCFTI-UHFFFAOYSA-N	167.252	1.475	0	50	ADAA	
Nc1ncnc(Nc2ccccc2)n1	907	YMFGJWGABDOFID-UHFFFAOYSA-N	187.206	1.197	0	50	ADAA	in-man
COC(=O)NCc1ccccc1	161770	ZWZIHLRSOOMEKT-UHFFFAOYSA-N	165.192	1.543	0	50	ADAA	in-vitro
Cc1ccc(Nc2nnns2)cc1	171878	DRCBZLVTEZFGJZ-UHFFFAOYSA-N	192.247	1.985	0	50	ADAA	
C[C@@H]1CNN(c2ccccc2)C1=O	178071	LBZPFGXJKJZTRS-MRVPVSSYSA-N	176.219	1.174	0	50	ADAA	
CC1(C)C[C@]2(CCCNC2)CCO1	198736	MFJRYPCIMRMWLA-NSHDSACASA-N	183.295	1.945	0	50	ADAA	
CCOC(=O)CC(=O)CC(C)(C)C	1577660	PVBDWJORUZWRDN-UHFFFAOYSA-N	186.251	1.945	0	50	ADAA	in-vitro
OCCOC1CCCCC1	1591856	RFHPMEOKJKCEFR-UHFFFAOYSA-N	144.214	1.328	0	50	ADAA	in-vitro
COc1ccc2c(c1)C(=O)CO2	1597662	VKHVAQOGXRYNNQ-UHFFFAOYSA-N	164.160	1.270	0	50	ADAA	in-vitro
N[C@@H](C/C=C/c1ccccc1)C(=O)O	2385776	MCGSKGBMVBECNS-QBBOHKLWSA-N	191.230	1.502	0	50	ADAA	in-vitro
C[C@H](CC(=O)OC(C)(C)C)C(=O)O	2386547	RSLMNCHJSYDERN-ZCFIWIBFSA-N	188.223	1.439	0	50	ADAA	in-vitro
Cc1cc(N)nn1Cc1ccccc1	2537765	NCWKERQXFLLBNF-UHFFFAOYSA-N	187.246	1.822	0	50	ADAA	in-vitro
CC/C=C(\C)C(=O)OC	2545351	SRORRGMOEUTSDV-AATRIKPKSA-N	128.171	1.516	0	50	ADAA	
CC(=O)Cc1cccc(F)c1	2600072	UWCPYXSRCQVABG-UHFFFAOYSA-N	152.168	1.957	0	50	ADAA	
O=Cc1ccc(F)nc1	8698168	PZPNGWWKCSJKOS-UHFFFAOYSA-N	125.102	1.033	0	50	ADAA	
c1nc2c([nH]1)C1(CCCCC1)NCC2	8791935	XKIAHMSAUTZOBQ-UHFFFAOYSA-N	191.278	1.715	0	50	ADAA	biogenic,in-vitro
CCNC(=O)c1ccc(OC)c(C)c1	14291994	VSWUCOMYAWXAQA-UHFFFAOYSA-N	193.246	1.753	0	50	ADAA	
CC/C=C\CCOC=O	14438701	XJHQVZQZUGLZLS-ARJAWSKDSA-N	128.171	1.516	0	50	ADAA	endogenous,in-man
Nc1cccc(C(F)(F)F)c1O	16159332	XOXAZFFGKMIJKE-UHFFFAOYSA-N	177.125	1.993	0	50	ADAA	in-vitro
Cc1cc(C)n(CC2(CN)CC2)n1	19091842	DNMCNCNPTCWTJX-UHFFFAOYSA-N	179.267	1.239	0	50	ADAA	in-vitro
CNc1ccnc(Cl)c1N	19702127	PLOHMGUEAHHTKK-UHFFFAOYSA-N	157.604	1.359	0	50	ADAA	in-vitro
CC[C@H](C)CCOC(C)=O	33506303	NFYJZIICTJCGOR-ZETCQYMHSA-N	144.214	1.986	0	50	ADAA	in-vitro
Nc1nc2cc(O)ccc2s1	34245836	PIERIBXILPXPFL-UHFFFAOYSA-N	166.205	1.584	0	50	ADAA	in-vitro
O=C1CCOc2c1ccc(F)c2F	62611147	QVMSLYKXQLIIRA-UHFFFAOYSA-N	184.141	1.930	0	50	ADAA	
O=C(O)[C@H]1NCCc2ccc(F)cc21	74245341	NOWDBACTAQQIGS-VIFPVBQESA-N	195.193	1.097	0	50	ADAA	in-vitro
O[C@@H]([C@H]1CCCOC1)C(F)(F)F	82581923	SHAJQTRIUSHNPO-WDSKDSINSA-N	184.157	1.336	0	50	ADAA	in-vitro
C[C@]1(O)CC[C@H](C(=O)O)CC1	113567369	AZCRINBXSYWWOB-FKQCQYRASA-N	158.197	1.012	0	50	ADAA	
CC(=O)N1C[C@H](C)[C@@H](C)[C@@H]1C	307355394	YKHBYXPNQTZHBZ-RNJXMRFFSA-N	155.241	1.509	0	50	ADAA	
NC(=O)c1cccc2ccccc12	36677	RMHJJUOPOWPRBP-UHFFFAOYSA-N	171.199	1.939	0	50	ADAA	in-vitro
NCc1c[nH]c2ccccc12	152322	JXYGLMATGAAIBU-UHFFFAOYSA-N	146.193	1.627	0	50	ADAA	endogenous,in-man
O=C(O)c1cccs1	157468	QERYCTSHXKAMIS-UHFFFAOYSA-N	128.152	1.446	0	50	ADAA	in-man
O=C1CC[C@@H]2CCCC[C@@H]2N1	399459	OBSYXAXPUGVQSN-YUMQZZPRSA-N	153.225	1.455	0	50	ADAA	
CC(=O)COc1ccccc1	1577069	QWAVNXZAQASOML-UHFFFAOYSA-N	150.177	1.654	0	50	ADAA	in-vitro
C[C@H](O)c1cccc(F)c1	1666521	YESOPGLEIJQAEF-LURJTMIESA-N	140.157	1.879	0	50	ADAA	in-vitro
Nc1nc2ccc(C(=O)O)cc2s1	1848490	ZEAKWWWXCZMODH-UHFFFAOYSA-N	194.215	1.577	0	50	ADAA	in-vitro
COC(=O)/C=C/c1ccccc1O	2566141	YMXREWKKROWOSO-VOTSOKGWSA-N	178.187	1.578	0	50	ADAA	in-vitro
COc1cc2c(cc1C=O)O[C@@H](C)C2	4020215	WGJIDYXHUPHEFP-ZETCQYMHSA-N	192.214	1.831	0	50	ADAA	in-vitro
CNCCOc1cc(C)cc(C)c1	4219073	RLZQQSQHDIDQOD-UHFFFAOYSA-N	179.263	1.902	0	50	ADAA	in-vitro
C[C@@H]1CCOC1	4918919	LJPCNSSTRWGCMZ-RXMQYKEDSA-N	86.134	1.043	0	50	ADAA	
N[C@@H]1COc2ccc(Cl)cc21	8699619	YAWYQNCCQCICHI-SSDOTTSWSA-N	169.611	1.732	0	50	ADAA	in-vitro
COc1cc(N)c2cc[nH]c2c1	14983762	XJGBKRSMCOBAPD-UHFFFAOYSA-N	162.192	1.759	0	50	ADAA	in-vitro
CCOC(=O)N[C@H]1C2C[C@@H]3C1[C@@H]3C2	17417440	NSMNOJJQBXBPGS-YQXWHEHVSA-N	181.235	1.387	0	50	ADAA	in-vitro
N[C@@H](CO)Cc1ccccc1Cl	20268036	BTYIMXKEQJVRSF-MRVPVSSYSA-N	185.654	1.202	0	50	ADAA	
NCCc1ccc2c(c1)CCO2	22213277	GDRWGOBKFDGTJB-UHFFFAOYSA-N	163.220	1.123	0	50	ADAA	in-vitro
OC[C@@]12CC=CC[C@]1(CO)CCC2	43761782	VDIPFSUVRHQXKR-PHIMTYICSA-N	182.263	1.478	0	50	ADAA	
Cn1cc2cccc(C(=O)O)c2n1	66322791	ZEBWGCUXSPBILS-UHFFFAOYSA-N	176.175	1.272	0	50	ADAA	in-vitro
O=Cc1ncc(Br)cn1	82046534	DCUNSYBCDXVLGH-UHFFFAOYSA-N	186.996	1.052	0	50	ADAA	
C[C@H]1NCCO[C@@H]1c1cccc(F)c1	82898813	VHYVKJAQSJCYCK-KCJUWKMLSA-N	195.237	1.875	0	50	ADAA	in-vitro
COc1ccc(C2(C(=O)O)CC2)cn1	83278649	CASNAIUVQSOWSE-UHFFFAOYSA-N	193.202	1.206	0	50	ADAA	
O=C(O)C[C@H]1OCc2cc(O)ccc21	214639694	SSEAMGUQKVAFFP-SECBINFHSA-N	194.186	1.438	0	50	ADAA	
CCn1cc(/C=C/[N+](=O)[O-])cn1	234211601	OYTMRNHWORZQBS-ONEGZZNKSA-N	167.168	1.150	0	50	ADAA	
O=C(O)[C@@H]1CC[C@H]2CCCC[C@H]2N1	238850901	DIWCUPFNJXAUAE-HLTSFMKQSA-N	183.251	1.382	0	50	ADAA	in-vitro
C=CC(=O)Nc1c[nH]c2nccc-2c1	1775988935	RZSGLGXGQQKPRF-UHFFFAOYSA-N	187.202	1.639	0	50	ADAA	
Cc1cc2ncn(CO)c2cc1C	393643	PFCNDSQZKWGKTN-UHFFFAOYSA-N	176.219	1.603	0	50	ADAA	in-vitro
CC(C)(C)CCCO	1627035	OWCNPTHAWPMOJU-UHFFFAOYSA-N	116.204	1.805	0	50	ADAA	in-vitro
CCN1C(=O)C(=O)c2ccccc21	1764478	ORYSFKVWQQMDAX-UHFFFAOYSA-N	175.187	1.236	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](C)N1CCCN	4299022	GHJFLCNNVJBMEX-AOOOYVTPSA-N	170.300	1.598	0	50	ADAA	in-vitro
O=NN1Cc2ccccc2C1=O	4416886	SMHAJLMTAFRFRO-UHFFFAOYSA-N	162.148	1.324	0	50	ADAA	
NCc1ccc(Br)s1	11920629	RAVKMGSIHFLQJU-UHFFFAOYSA-N	192.081	1.969	0	50	ADAA	in-vitro
COc1cccc2c1CC(=O)N2	14982990	WINOEVFNWAEXIF-UHFFFAOYSA-N	163.176	1.190	0	50	ADAA	in-vitro
COc1ccc2c(c1)OCC(=O)N2	16227741	UGJVRGLKGBFDOD-UHFFFAOYSA-N	179.175	1.026	0	50	ADAA	in-vitro
Cc1ccccc1[C@H](C(=O)O)N(C)C	16745756	OKWSBWZEAAPYOZ-SNVBAGLBSA-N	193.246	1.682	0	50	ADAA	
C[C@H]1CC[C@@H](C)O1	17146431	OXMIDRBAFOEOQT-OLQVQODUSA-N	100.161	1.574	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@@H](N2CCN(C)CC2)C1	19636720	DVJAMUPZNMBWQZ-VXGBXAGGSA-N	196.338	1.813	0	50	ADAA	
Nc1nc(Cl)c2c(n1)CCCC2	20160653	BTLNLOHFQGIGLV-UHFFFAOYSA-N	183.642	1.591	0	50	ADAA	in-vitro
CN1Cc2ccccc2C[C@H]1CN	23093522	ABHNZPJDOXSKGF-NSHDSACASA-N	176.263	1.002	0	50	ADAA	
N[C@H](C(=O)O)c1ccc2[nH]ccc2c1	72191076	XJJJDZBNTOYJAE-VIFPVBQESA-N	190.202	1.252	0	50	ADAA	in-vitro
CNC1(C(F)(F)F)CC1	83351221	CZKBIVOYQZPRFT-UHFFFAOYSA-N	139.120	1.301	0	50	ADAA	
CC(=O)N(C)[Si](C)(C)C	169743106	QHUOBLDKFGCVCG-UHFFFAOYSA-N	145.278	1.300	0	50	ADAA	in-vitro
C1CC(C[C@H]2COCCN2)C1	238854961	PWWROMHJUXFNFT-VIFPVBQESA-N	155.241	1.165	0	50	ADAA	
CCOC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	250668970	KJGNDKYUUHJMKE-RNLVFQAGSA-N	154.209	1.596	0	50	ADAA	in-vitro
Nc1cc2n(n1)CC1(CCC1)CO2	521396082	UOGNOBOVBUCWRJ-UHFFFAOYSA-N	179.223	1.028	0	50	ADAA	
Cn1ccnc1-c1ccc(C=O)nc1	642883335	RASHZJHZKGERPK-UHFFFAOYSA-N	187.202	1.295	0	50	ADAA	
CC[C@@H](N)[C@@]1(O)CCC(C)(C)C1	958528369	QFBWHDRZPWGLGV-PSASIEDQSA-N	171.284	1.665	0	50	ADAA	
O=C(O)CCc1nc2ccccc2[nH]1	51581	XYWJNTOURDMTPI-UHFFFAOYSA-N	190.202	1.580	0	50	ADAA	world
COc1cccc(OC)c1O	154666	KLIDCXVFHGNTTM-UHFFFAOYSA-N	154.165	1.409	0	50	ADAA	endogenous,in-man
NC(=O)c1cc(Cl)ccc1O	156049	NNHMQZBVJPQCAK-UHFFFAOYSA-N	171.583	1.145	0	50	ADAA	in-vitro
OCc1cc(Cl)ccc1O	161715	AFPSETMCMFRVPG-UHFFFAOYSA-N	158.584	1.538	0	50	ADAA	in-vitro
Nc1cc(F)c(F)c(C(=O)O)c1F	389749	FXEMCOVVTSYFRJ-UHFFFAOYSA-N	191.108	1.384	0	50	ADAA	in-vitro
Cn1ncc2c(Cl)ncnc21	1576821	AVFLNALVPBLGEV-UHFFFAOYSA-N	168.587	1.017	0	50	ADAA	in-vitro
C[C@H]1CCC[C@@H](C)N1CC(=O)O	1677392	YLBXXWPPZXGSJT-OCAPTIKFSA-N	171.240	1.334	0	50	ADAA	in-vitro
CC(=O)CC(F)(F)F	2555212	BTXXTMOWISPQSJ-UHFFFAOYSA-N	126.077	1.528	0	50	ADAA	in-vitro
Oc1cccc(CC2CCNCC2)c1	2555443	URJVOAQPKQPTIP-UHFFFAOYSA-N	191.274	1.934	0	50	ADAA	in-vitro
OCCNCc1ccccc1Cl	2555538	SBTVFWBGEIPFDO-UHFFFAOYSA-N	185.654	1.422	0	50	ADAA	in-vitro
COC(=O)c1c(N)sc2c1CCC2	3684633	XUKGZPUAFGAYHC-UHFFFAOYSA-N	197.259	1.606	0	50	ADAA	in-vitro
C[C@@H](Oc1cccc(C=O)c1)C(=O)O	3882263	RQNVJMDOWVHJHD-SSDOTTSWSA-N	194.186	1.351	0	50	ADAA	in-vitro
C[C@H]1CC[C@H](N2CCOCC2)C1	4996384	VMTJNPYTOIGCFE-UWVGGRQHSA-N	169.268	1.507	0	50	ADAA	
CC(C)(C)NCc1ccncc1	5817177	UGLYNSYFPJUZTG-UHFFFAOYSA-N	164.252	1.970	0	50	ADAA	in-vitro
CC(C)Oc1ccc([C@H](N)CO)cc1	6658342	FXXYSWWSUGJPRF-LLVKDONJSA-N	195.262	1.466	0	50	ADAA	in-vitro
O=C(O)c1ccc2ccc(=O)[nH]c2c1	26507216	OTGOAXJDPXDELR-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	in-vitro
COC(=O)c1ccc(C(C)=O)nc1	34568670	GORGQDZBRJIMDB-UHFFFAOYSA-N	179.175	1.071	0	50	ADAA	in-vitro
O=CNCc1ccc2ccccc2n1	36466720	PYEYBPFTQPDCKV-UHFFFAOYSA-N	186.214	1.481	0	50	ADAA	
NC1(c2cccnc2)CC1	39050266	NCKHUCRTBXQWHQ-UHFFFAOYSA-N	134.182	1.029	0	50	ADAA	in-vitro
CC(=O)c1cncc(F)c1	39050560	ZFUZBTNPVIGXTL-UHFFFAOYSA-N	139.129	1.423	0	50	ADAA	in-vitro
CC[C@@H](C)[S@@](=O)O	39233705	WTURIZHKIYDUAN-SCSAIBSYSA-N	122.189	1.007	0	50	ADAA	
NCc1n[nH]c2cc(F)ccc12	48981188	WHNKYDOGHWSDBL-UHFFFAOYSA-N	165.171	1.161	0	50	ADAA	
CCCCC(=O)C(=O)N(CC)CC	71773050	RJIYYIFOXQRIGZ-UHFFFAOYSA-N	185.267	1.614	0	50	ADAA	
CCOC(=O)C1C[C@@H]2C[C@H]2C1	126548615	KJGNDKYUUHJMKE-BQBZGAKWSA-N	154.209	1.596	0	50	ADAA	in-vitro
COc1cc(C(C)=O)ccc1C(=O)O	143997235	OFDZQWIOLLRCOX-UHFFFAOYSA-N	194.186	1.596	0	50	ADAA	
CC1(F)CC(C(=O)O)C1	147180471	ZABOQQDLGWHBIE-UHFFFAOYSA-N	132.134	1.209	0	50	ADAA	in-vitro
CCC1=NC2(CCCC2)C(=O)N1	147350985	OJOXQCNPFVVGAD-UHFFFAOYSA-N	166.224	1.238	0	50	ADAA	in-vitro
O[C@H]1CO[C@H](c2ccccc2)OC1	148990618	BWKDAAFSXYPQOS-AOOOYVTPSA-N	180.203	1.093	0	50	ADAA	in-vitro
CC[C@H](C)c1ncncc1N	169725189	ATZMSMCADZIILI-LURJTMIESA-N	151.213	1.572	0	50	ADAA	
CC(F)(F)c1ccc(C(=O)O)cn1	220223255	MWUXSHOLOAZGOK-UHFFFAOYSA-N	187.145	1.892	0	50	ADAA	
COC(=O)c1cc(C=O)[nH]c1C(C)C	616582962	RMTBTHLREDTEKI-UHFFFAOYSA-N	195.218	1.737	0	50	ADAA	
CCC(C)(C)NC1CC(C(=O)OC)C1	725377759	YMDSHSMZLDTTPP-UHFFFAOYSA-N	199.294	1.716	0	50	ADAA	
CS(=O)(=O)Nc1ccccc1F	29491	DJLCKPRURZWUOU-UHFFFAOYSA-N	189.211	1.197	0	50	ADAA	in-vitro
Nc1ccc(F)cc1C(=O)O	165667	FPQMGQZTBWIHDN-UHFFFAOYSA-N	155.128	1.106	0	50	ADAA	in-vitro
CCOC(=O)c1cn2ccccc2n1	333995	GNFACXDTRBVZJE-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	in-vitro
CCn1cc(C(C)=O)c(C)n1	2390438	PWZZWTOWNPHTBJ-UHFFFAOYSA-N	152.197	1.414	0	50	ADAA	in-vitro
c1cc(O[C@H]2CCCNC2)ccn1	2529112	SMRSTPFSSZRHHP-JTQLQIEISA-N	178.235	1.212	0	50	ADAA	in-vitro
Nc1ncn(Cc2ccccc2F)n1	2558423	RCNGYKFDIGXLKW-UHFFFAOYSA-N	192.197	1.048	0	50	ADAA	
COc1cc2cnncc2cc1OC	4656139	KRZOYZJHHSOERZ-UHFFFAOYSA-N	190.202	1.647	0	50	ADAA	
O=C1COc2ccc(F)cc2N1	5019716	ZKNRUFWEZPGGQP-UHFFFAOYSA-N	167.139	1.157	0	50	ADAA	in-vitro
CCOc1ccc([C@H](N)CO)cc1	6658348	LKPQDUDJZDZRJS-SNVBAGLBSA-N	181.235	1.077	0	50	ADAA	in-vitro
C[C@@H](Oc1ccccc1F)C(=O)O	6678534	MMWXPDDADHYFFS-ZCFIWIBFSA-N	184.166	1.678	0	50	ADAA	in-vitro
COCC(=O)Nc1cccc(N)c1C	8703444	QNPAVQXNHKIPNA-UHFFFAOYSA-N	194.234	1.162	0	50	ADAA	in-vitro
CC(C)C(=O)N[C@H](C)[C@@H]1CCCO1	12381909	DIWHALIQFNGIPK-BDAKNGLRSA-N	185.267	1.326	0	50	ADAA	
O=C(O)[C@H](O)C1CCCCC1	12953954	RRDPWAPIJGSANI-SSDOTTSWSA-N	158.197	1.012	0	50	ADAA	
O=Cc1cnn2ccccc12	19735880	KBJMYBSEFSJJNV-UHFFFAOYSA-N	146.149	1.147	0	50	ADAA	in-vitro
O=C(c1ccc(O)cc1)N1CCCC1	19836908	ZKLMYAVIKBNKPN-UHFFFAOYSA-N	191.230	1.628	0	50	ADAA	in-vitro
CCN(CC)c1ccc(C=O)cn1	20231038	PCISUIMHLSRKGR-UHFFFAOYSA-N	178.235	1.740	0	50	ADAA	in-vitro
O=C(O)c1ccnc(F)c1F	21991281	FFGHMEKFPCGYEG-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
CC1(C)C=COC(=O)C1	33606681	BBJQMPGDRXUFQM-UHFFFAOYSA-N	126.155	1.473	0	50	ADAA	
Cc1ncc(Cl)nc1C	39252078	MEWMQKSSLANHCR-UHFFFAOYSA-N	142.589	1.747	0	50	ADAA	in-vitro
Fc1ccc(N[C@H]2CCCNC2)cc1	43324243	XIJMUMJDROVEPF-NSHDSACASA-N	194.253	1.990	0	50	ADAA	
CCOc1ccc2nccn2n1	72194333	MXFQECQTZILHAC-UHFFFAOYSA-N	163.180	1.128	0	50	ADAA	
C[C@H](O)c1cccc2cn(C)nc12	95628584	PWKVHTKVECPYGK-ZETCQYMHSA-N	176.219	1.627	0	50	ADAA	
O=C1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	100490102	UCWKJFXRPXCVCD-HXFLIBJXSA-N	148.205	1.788	0	50	ADAA	
COC[C@@]1(N)CC=CCC1	307104866	BJRYPSJURUNWQK-MRVPVSSYSA-N	141.214	1.070	0	50	ADAA	
C[C@H]1C=CC=C[C@H]2NC(=O)[C@H]2C=C1	381911432	GTYHSXXHJCAIMA-LPEHRKFASA-N	175.231	1.419	0	50	ADAA	
C=CC(=O)N[C@@H](C)[C@@H]1CC1(F)F	952885088	XQSBHPAVKQJTOD-WDSKDSINSA-N	175.178	1.332	0	50	ADAA	
CC(=O)N1CC[C@H](N(C)C)CC12CC2	1875290332	UDARIERSGAYPPV-JTQLQIEISA-N	196.294	1.092	0	50	ADAA	
CP(C)(=O)c1cc(C=O)ccn1	1875389900	KWBFDCLZOQDFGI-UHFFFAOYSA-N	183.147	1.142	0	50	ADAA	
CC(=O)Oc1ccccc1C(C)=O	137705	WWEDAIJJBDFOOK-UHFFFAOYSA-N	178.187	1.815	0	50	ADAA	in-vitro
Cn1nc(C(C)(C)C)cc1N	157181	XSCDSAMVQLKDNI-UHFFFAOYSA-N	153.229	1.300	0	50	ADAA	in-vitro
CCCCNC(=O)CCC	1599534	QJGWNDLRYDTKEI-UHFFFAOYSA-N	143.230	1.703	0	50	ADAA	in-vitro
Clc1cc(Cl)ncn1	1670096	XJPZKYIHCLDXST-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
CCC[C@H](N)[C@@H](O)c1ccccc1	1707603	JBCQBAFOLVIDBV-QWRGUYRKSA-N	179.263	1.847	0	50	ADAA	in-vitro
CN(C)C(=O)OC(C)(C)C	1756757	RJSZFSOFYVMDIC-UHFFFAOYSA-N	145.202	1.483	0	50	ADAA	in-vitro
FCCCF	1846653	OOLOYCGJRJFTPM-UHFFFAOYSA-N	80.077	1.316	0	50	ADAA	in-vitro
C[C@H]1Oc2ccccc2C[C@@H]1N(C)C	2014912	FDJAKSHVOONYHX-KOLCDFICSA-N	191.274	1.940	0	50	ADAA	in-man
C[C@@H]1OC(=O)c2ccccc21	2026697	XJVDIMLQFRPIMP-LURJTMIESA-N	148.161	1.918	0	50	ADAA	
C/C(Cl)=C/CN	2508704	JKKBTAMRLCIUDD-RQOWECAXSA-N	105.568	1.088	0	50	ADAA	in-vitro
COC(=O)C(C)(Cl)Cl	2516860	RDYUJBOUMXIDPY-UHFFFAOYSA-N	156.996	1.353	0	50	ADAA	
CC1CCC(CO)CC1	2521583	OSINZLLLLCUKJH-UHFFFAOYSA-N	128.215	1.805	0	50	ADAA	in-vitro
COCc1cccc(C(=O)O)c1	4206416	ZPBMOTGPFVLBMN-UHFFFAOYSA-N	166.176	1.531	0	50	ADAA	in-vitro
Nc1ccc2c(c1)COCO2	4272152	MUSIFRYVOVSNMY-UHFFFAOYSA-N	151.165	1.135	0	50	ADAA	in-vitro
C[C@H](CO)C(C)(C)C	5371156	IWWVOLGZHKFWKK-ZCFIWIBFSA-N	116.204	1.661	0	50	ADAA	in-vitro
OC1(c2ccncc2)CCOCC1	15781518	GGLNPBWLSZBISZ-UHFFFAOYSA-N	179.219	1.080	0	50	ADAA	
CC1=CC[C@H]2CNC[C@H]2C1	18507961	OVBKKDSRBCCWSP-DTWKUNHWSA-N	137.226	1.562	0	50	ADAA	in-vitro
Nc1cccc(CN2CCCC2=O)c1	19281577	PJNZDXATAWLXOB-UHFFFAOYSA-N	190.246	1.391	0	50	ADAA	in-vitro
C/C(=C\C[C@H](C)O)CN1CCOCC1	19877893	KTWDFYADAJXZMB-LFJXOHPOSA-N	199.294	1.036	0	50	ADAA	
NCc1ccc(Br)cn1	30677732	AUIXMWKVLPXKGC-UHFFFAOYSA-N	187.040	1.303	0	50	ADAA	in-vitro
CCOc1nc2ccccc2[nH]1	32171194	XWXQEBMBBDIGOQ-UHFFFAOYSA-N	162.192	1.962	0	50	ADAA	
Fc1ccccc1COC1CNC1	34927274	UCIKVUFCBYNXKW-UHFFFAOYSA-N	181.210	1.314	0	50	ADAA	in-vitro
COC(=O)c1cccc(C(C)=O)c1O	39376379	APYIKEJEROJJIK-UHFFFAOYSA-N	194.186	1.381	0	50	ADAA	in-vitro
COC1=NC(C)(C)[C@]2(C)C[C@H]12	45069948	JBQJVUWQGQISQJ-HZGVNTEJSA-N	153.225	1.850	0	50	ADAA	
O=C1N[C@H]2[C@H]3C[C@H]3CCCC[C@@H]12	71785454	BUUVFWUAISPEDW-LURQLKTLSA-N	165.236	1.311	0	50	ADAA	
O=Cc1ccc(-c2nnco2)cc1	71789963	PZQDAKKBCZMUTR-UHFFFAOYSA-N	174.159	1.549	0	50	ADAA	
Oc1cnc2c(c1)CCCO2	78494310	DRTHOGZBINQWFL-UHFFFAOYSA-N	151.165	1.112	0	50	ADAA	in-vitro
CO[C@H](C(=O)O)c1cccc(C)c1	107168127	KGJPILVJDSJXHO-VIFPVBQESA-N	180.203	1.767	0	50	ADAA	
CN[C@@H]1C[C@H]2CC[C@H]1C2	238855308	RNIJSZGJNGTOTB-BIIVOSGPSA-N	125.215	1.394	0	50	ADAA	
C=CC(=O)N[C@H]1C[C@@H](OC(C)(C)C)C1	1335866753	KPXJYIVNWFTNEQ-DTORHVGOSA-N	197.278	1.635	0	50	ADAA	
Cn1cc([C@]23CC[C@@H]2CCN3)cn1	1772715654	GQJLZLRLWYJBSE-SCZZXKLOSA-N	177.251	1.019	0	50	ADAA	
FC[C@@H]1CNC[C@@H](CF)C1	1775956020	HMBFLDRPKSDBLN-RNFRBKRXSA-N	149.184	1.151	0	50	ADAA	
Nc1nc(C2CC2)cs1	36924	FGPNVCRMNYEMEP-UHFFFAOYSA-N	140.211	1.603	0	50	ADAA	in-vitro
NC(=S)NCCc1ccccc1	153658	OFVGPHQYOCKLLM-UHFFFAOYSA-N	180.276	1.062	0	50	ADAA	
N[C@H](CO)CSCc1ccccc1	266783	AUOITUNWAPLMBM-SNVBAGLBSA-N	197.303	1.239	0	50	ADAA	in-vitro
Clc1cccc(-c2nnn[nH]2)c1	405091	OLEWPGUJZBDDKJ-UHFFFAOYSA-N	180.598	1.520	0	50	ADAA	in-vitro
CCOP(=O)(OCC)C(N)=O	2146708	FRXNIQXHOZNMJM-UHFFFAOYSA-N	181.128	1.331	0	50	ADAA	
Cc1ccc(C(=O)O)nc1	2383150	HWMYXZFRJDEBKC-UHFFFAOYSA-N	137.138	1.088	0	50	ADAA	in-vitro
COC[C@@H](N)c1ccccc1	2386578	CMTDMIYJXVBUDX-SECBINFHSA-N	151.209	1.333	0	50	ADAA	in-vitro
CCCCOC[C@@H]1CCCO1	3070161	PGZISVXTYZWYPK-VIFPVBQESA-N	158.241	1.982	0	50	ADAA	
C[n+]1ccc(-c2cc[n+](C)cc2)cc1	3861781	INFDPOAKFNIJBF-UHFFFAOYSA-N	186.258	1.003	0	50	ADAA	endogenous,in-man
CN(C)c1ccc(CCC(=O)O)cc1	3888869	YEETZXRKMHAPRM-UHFFFAOYSA-N	193.246	1.770	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)[C@H]1CCCNC1	4202780	RHNAXBBEIVHVQT-QMMMGPOBSA-N	185.267	1.328	0	50	ADAA	in-vitro
Nc1ccnn1Cc1ccsc1	4206193	NDWSUFOXJFBUHN-UHFFFAOYSA-N	179.248	1.575	0	50	ADAA	in-vitro
Cc1ccccc1CP(=O)(O)O	4268695	LGLVXZBJGHANDM-UHFFFAOYSA-N	186.147	1.673	0	50	ADAA	
CCOC(=O)C1=C(C)OCCC1	4280890	BWVSWJMSYLYIJA-UHFFFAOYSA-N	170.208	1.634	0	50	ADAA	in-vitro
CC(C)OC(=O)CC(=O)C(F)(F)F	4348182	XLBGYZLICFMDDS-UHFFFAOYSA-N	198.140	1.460	0	50	ADAA	in-vitro
COc1c(C)cccc1C=O	4487311	VNSQYSFEIBZPHF-UHFFFAOYSA-N	150.177	1.816	0	50	ADAA	in-vitro
CC1(C)COCC(C)(C)N1	4503569	YCSHCQUVDDBCFR-UHFFFAOYSA-N	143.230	1.163	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1C(Cl)=NO[C@H]1C	4557371	OJAVUYLEOCSCSU-CRCLSJGQSA-N	191.614	1.137	0	50	ADAA	
Fc1ccc(N2CCCNCC2)cc1	12955393	ZJBBRYVFIKSKOQ-UHFFFAOYSA-N	194.253	1.625	0	50	ADAA	
COC(=O)c1ccsc1	12959134	ZTRAEMILTFNZSM-UHFFFAOYSA-N	142.179	1.535	0	50	ADAA	in-vitro
CN[C@H](C)c1ccncc1	19093497	MUIKHERDKLRMFH-SSDOTTSWSA-N	136.198	1.362	0	50	ADAA	in-vitro
Cc1ccc2c(c1)C(=O)OC2	32297706	YNXGZAZFHFMWPY-UHFFFAOYSA-N	148.161	1.665	0	50	ADAA	in-vitro
COc1cc(Cl)cnc1OC	38536922	ZIWLHIOCWSARHW-UHFFFAOYSA-N	173.599	1.752	0	50	ADAA	in-vitro
Nc1cccc(C2=NCCO2)c1	39319641	ZMPALKWGZDRORH-UHFFFAOYSA-N	162.192	1.046	0	50	ADAA	
Nc1nc2c(F)cc(F)cc2o1	54932538	GRUJYULCYAYSAF-UHFFFAOYSA-N	170.118	1.688	0	50	ADAA	
O=C(O)C1CC2(CCC2)C1	59880340	FUQHLUSGMOSPRQ-UHFFFAOYSA-N	140.182	1.651	0	50	ADAA	in-vitro
Cc1cccc2nc(N)oc12	62498459	WTMXCUHREGJVSX-UHFFFAOYSA-N	148.165	1.718	0	50	ADAA	in-vitro
CCO[C@H]1CC(=O)C1(C)C	68576430	CGOSXKKCMZZXNK-ZETCQYMHSA-N	142.198	1.391	0	50	ADAA	in-vitro
O=Cc1c[nH]c2nc(Cl)ncc12	82395564	YCDSHMBDFBSDIU-UHFFFAOYSA-N	181.582	1.424	0	50	ADAA	in-vitro
Cc1[nH]oc(=O)c1C(C)C	136922825	HBNVJFGCLQCKJO-UHFFFAOYSA-N	141.170	1.400	0	50	ADAA	
O=S(=O)(O)Cc1ccsc1	143692662	UKMHIWZYRJCESC-UHFFFAOYSA-N	178.234	1.136	0	50	ADAA	in-vitro
CNC(=O)NC1Cc2ccccc2C1	143878992	VNTFIXATJMGDLX-UHFFFAOYSA-N	190.246	1.083	0	50	ADAA	
CCC[C@]1(C(=O)OC)CCCN1	216625430	GNAGNRYPVFRSKN-SECBINFHSA-N	171.240	1.082	0	50	ADAA	
NCC[C@@H]1CC[C@@H]2C[C@@H]12	257727089	DFUCMSYKBGLDME-RNJXMRFFSA-N	125.215	1.381	0	50	ADAA	
CCC(=O)Nc1ccn(C(C)C)n1	300904816	WWZJWEJDOUIZPV-UHFFFAOYSA-N	181.239	1.813	0	50	ADAA	
CC(F)(F)C12CC(C(=O)O)(C1)C2	329780400	WFODSJKTDGDWBD-UHFFFAOYSA-N	176.162	1.897	0	50	ADAA	
C[C@H]1NCC[C@@H]1OCC1CC1	601012356	BHTXLMFWGYLXEZ-APPZFPTMSA-N	155.241	1.163	0	50	ADAA	
CN(CCCF)C(=O)c1cocn1	895292664	AAIVAUCSFCLTFP-UHFFFAOYSA-N	186.186	1.106	0	50	ADAA	
Cc1nnc([C@@H]2C[C@H](C)N[C@H](C)C2)o1	1535647411	RZJSSZZSSCZAIY-QMSLJYSESA-N	195.266	1.622	0	50	ADAA	
CC(C)(C)[C@@]1(C(=O)O)CCNC1	1775955197	DPSBPVYEBMGBQL-VIFPVBQESA-N	171.240	1.097	0	50	ADAA	
N[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	1857781314	JBIKLLXKAQWKDL-OAHBRNHXSA-N	137.226	1.380	0	50	ADAA	
C=CC(=O)NC[C@@]12CC=C[C@@H](C1)OC2	1875368388	NRMNBDIOPFQYPV-GXSJLCMTSA-N	193.246	1.024	0	50	ADAA	
CN(C)C(=O)Oc1cccc(N)c1	105880	LKEQZFMJKLCAEA-UHFFFAOYSA-N	180.207	1.329	0	50	ADAA	
Cc1ccc(Cl)cc1NN	409916	XVFXJNWHUFWYMQ-UHFFFAOYSA-N	156.616	1.934	0	50	ADAA	in-vitro
O=C1Cc2ccccc2O1	1757785	ACZGCWSMSTYWDQ-UHFFFAOYSA-N	134.134	1.148	0	50	ADAA	
COc1ccc(C=O)c(C)c1OC	2586011	SDPDVKKZRJAMEK-UHFFFAOYSA-N	180.203	1.825	0	50	ADAA	in-vitro
Cn1c(=O)c(CO)cc2ccccc21	3882773	RZVICXIGFUNOSW-UHFFFAOYSA-N	189.214	1.031	0	50	ADAA	biogenic,in-vitro
Cc1ccc([C@]23CNC[C@H]2C3)cc1	5781680	OFYVIGTWSQPCLF-NEPJUHHUSA-N	173.259	1.856	0	50	ADAA	investigational
COc1ccc2c(c1)CCN2	13462668	YYDYAQAVAHKFJO-UHFFFAOYSA-N	149.193	1.663	0	50	ADAA	in-vitro
Cc1ccc(CCN)s1	13483553	VAYWLNRNWZOIAG-UHFFFAOYSA-N	141.239	1.558	0	50	ADAA	in-vitro
CC(C)(C)c1ccc(C(=O)O)c(O)n1	13535877	XXHBAJHDIJJBLF-UHFFFAOYSA-N	195.218	1.783	0	50	ADAA	
O=C(O)c1ccc(-c2cnc[nH]2)cc1	16124554	AKDWVSRIPFDSCD-UHFFFAOYSA-N	188.186	1.775	0	50	ADAA	in-vitro
Cc1cc(C)c2c(N)n[nH]c2n1	18161829	KHMQXWUXUJTGET-UHFFFAOYSA-N	162.196	1.157	0	50	ADAA	in-vitro
CC(=O)c1cnc(Cl)nc1Cl	26440857	LQPFSUBPAKSGQX-UHFFFAOYSA-N	191.017	1.986	0	50	ADAA	
O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12	38265418	FKZJBAXKHJIQDU-SOYHJAILSA-N	152.237	1.803	0	50	ADAA	
CCOC(=O)c1cn[nH]c1C1CC1	38580619	HGCJVGPZFAUPOM-UHFFFAOYSA-N	180.207	1.464	0	50	ADAA	in-vitro
CCOC(=O)c1c(C)noc1[C@@H](C)O	39599807	GVYLTQLBKZFDJN-ZCFIWIBFSA-N	199.206	1.213	0	50	ADAA	
N[C@@H]1COc2cc(Cl)ccc21	82703985	PGCHRYGLCNSOGH-SSDOTTSWSA-N	169.611	1.732	0	50	ADAA	in-vitro
Cc1ccc([C@@]23CNC[C@H]2C3)cc1	100050568	OFYVIGTWSQPCLF-VXGBXAGGSA-N	173.259	1.856	0	50	ADAA	investigational
CN1C=CC=C/C1=C/N=O	100061056	JBKPUQTUERUYQE-SREVYHEPSA-N	136.154	1.610	0	50	ADAA	fda
O=S1(=O)[C@H]2CCCC[C@H]1CC2	101036693	MTAKFJXEHFNMGL-YUMQZZPRSA-N	174.265	1.506	0	50	ADAA	
CSc1ccncc1CN	143838233	MKHFYUXPJAUSMJ-UHFFFAOYSA-N	154.238	1.262	0	50	ADAA	
Cc1ccc(Cl)nc1C(N)=O	238488641	NPNSDEDMKCBDTH-UHFFFAOYSA-N	170.599	1.142	0	50	ADAA	
Cc1nc(/C=C/C(=O)O)[nH]c1C	258814994	YCNVSPMCQXGQMF-ONEGZZNKSA-N	166.180	1.124	0	50	ADAA	
CC(=O)[C@@H]1COc2c(F)cccc2C1	675063930	UHJXXBRPRULFMS-VIFPVBQESA-N	194.205	1.966	0	50	ADAA	
ClC12CC(C3CNC3)(C1)C2	2325875469	SXJBLXXYXFNGQH-UHFFFAOYSA-N	157.644	1.367	0	50	ADAA	
CSC1=N[C@H]2CCCC[C@H]2N1	124921	FVJCNNOGUKBRLG-KNVOCYPGSA-N	170.281	1.620	0	50	ADAA	
CC(=O)c1nc2ccccc2n1C	305707	KVWZNOQTUQEVGN-UHFFFAOYSA-N	174.203	1.776	0	50	ADAA	in-vitro
COc1ccc([C@H](C)O)cc1	388330	IUUULXXWNYKJSL-ZETCQYMHSA-N	152.193	1.749	0	50	ADAA	in-vitro
O=C(O)[C@H]1CCc2ccccc2C1	391946	NTAGXJQHJQUOOA-JTQLQIEISA-N	176.215	1.876	0	50	ADAA	in-vitro
COc1ccc(OC)c2c1CCC2=O	507271	MSGQVFMAKBIPNF-UHFFFAOYSA-N	192.214	1.833	0	50	ADAA	in-vitro
N=C(N)c1ccc(F)cc1	1420576	OSTGTIZRQZOYAH-UHFFFAOYSA-N	138.145	1.110	0	50	ADAA	in-vitro
Cc1ccc(C=O)c(C)n1	2507212	XTCAIKSFUUMBTP-UHFFFAOYSA-N	135.166	1.511	0	50	ADAA	in-vitro
CC(=O)C[C@H]1CCCC1=O	2519600	BFMCCQBOSWKYPC-SSDOTTSWSA-N	140.182	1.335	0	50	ADAA	
Cc1cccn2cc(C(=O)O)nc12	2549452	GZSGOOWNEOBWCG-UHFFFAOYSA-N	176.175	1.341	0	50	ADAA	in-vitro
CN1CCC([C@H]2CCCCCN2)CC1	3735124	WNDNOKLFJCTZTD-GFCCVEGCSA-N	196.338	1.860	0	50	ADAA	
COc1c(C)cc(N)cc1C	4343626	HUPGZEYAAFYLSC-UHFFFAOYSA-N	151.209	1.894	0	50	ADAA	in-vitro
CCNC(=O)c1ccc(N)cc1	4543738	DROBNRGIMGTXHP-UHFFFAOYSA-N	164.208	1.019	0	50	ADAA	in-vitro
Cc1ccc([C@H](N)CO)c(C)c1	12404586	ZTBLTCBXRVNHQW-SNVBAGLBSA-N	165.236	1.296	0	50	ADAA	in-vitro
Oc1cnc2[nH]ccc2c1Cl	14401177	FSSNZZBDEOYMMZ-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
Nc1cc2c(cn1)CCCC2	14982163	PQJSKRANCYSNLG-UHFFFAOYSA-N	148.209	1.543	0	50	ADAA	in-vitro
CC(C)OC1CCNCC1	19479577	RKGXJBAAWCGBQA-UHFFFAOYSA-N	143.230	1.163	0	50	ADAA	
COc1cccnc1C	21982006	QRCUQLANPHYVEH-UHFFFAOYSA-N	123.155	1.399	0	50	ADAA	
CCCCCn1cc[n+](C)c1	34535641	LSFWFJFDPRFPBK-UHFFFAOYSA-N	153.249	1.503	0	50	ADAA	in-vitro
CCn1c2c(ccc1=O)C(=O)CCC2	39188401	AFSLQHHWVHIONT-UHFFFAOYSA-N	191.230	1.387	0	50	ADAA	
Clc1ccnc2nccn12	66055011	XYHBQBIMEMOMTJ-UHFFFAOYSA-N	153.572	1.383	0	50	ADAA	in-vitro
Cc1cccc2c1CNC2	66055378	YHZHWSFPHDXYBS-UHFFFAOYSA-N	133.194	1.598	0	50	ADAA	in-vitro
CO[C@@]1(C)C[C@H](O)C1(C)C	82164281	WXFNPCZRWOCQBQ-XPUUQOCRSA-N	144.214	1.182	0	50	ADAA	in-vitro
COc1ncc(C(F)(F)F)cc1O	95630958	HLJPIVNIIUMYJV-UHFFFAOYSA-N	193.124	1.815	0	50	ADAA	
N[C@H](CO)CC1CCC(F)(F)CC1	147165651	FKYKNUUEWBNFQI-QMMMGPOBSA-N	193.237	1.522	0	50	ADAA	
CNC[C@@H]1OCCc2sccc21	198466008	WOBIRCYOVUUDGG-QMMMGPOBSA-N	183.276	1.581	0	50	ADAA	
Cc1cc(CC(=O)O)ccc1CO	238473555	WZFLRCXABZLGGY-UHFFFAOYSA-N	180.203	1.114	0	50	ADAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1NC=O	257356412	HVSTUUCJOJNKOK-XHNCKOQMSA-N	167.252	1.557	0	50	ADAA	
NC(=O)c1sccc1OC(F)F	306199462	MYHRVRYTIKOPMV-UHFFFAOYSA-N	193.174	1.448	0	50	ADAA	
NC[C@@H]1CC[C@H](C(F)(F)F)O1	306467507	QVWFQWWGRNCLDX-CRCLSJGQSA-N	169.146	1.055	0	50	ADAA	
O=C(O)[C@@]1(C(F)(F)F)CCCNC1	1772715980	GDEAPMNTAZDQJE-ZCFIWIBFSA-N	197.156	1.003	0	50	ADAA	
O=c1ccoc2ccc(F)cc12	57962	WHIGSYZUTMYUAX-UHFFFAOYSA-N	164.135	1.932	0	50	ADAA	biogenic,in-vitro
Cc1cc(C)[n+]2nc(C)sc2n1	124253	ZDVMZOGGNSQLDI-UHFFFAOYSA-N	180.256	1.202	0	50	ADAA	
O=C(O)c1ccnc2ccccc12	158606	VQMSRUREDGBWKT-UHFFFAOYSA-N	173.171	1.933	0	50	ADAA	endogenous,in-vivo
O=C(O)Cc1ccc(F)c(F)c1	388532	YCAKYFIYUHHCKW-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	in-vitro
CCN(CCO)c1ccc(N)c(C)c1	394925	QTLHLXYADXCVCF-UHFFFAOYSA-N	194.278	1.396	0	50	ADAA	
OCCc1ccccc1F	407056	HNIGZVZDWCTFPR-UHFFFAOYSA-N	140.157	1.361	0	50	ADAA	
Cc1cccc(C)c1OC[C@H](O)CN	792387	FPMZNNDIIMFKDZ-SNVBAGLBSA-N	195.262	1.002	0	50	ADAA	in-vitro
CC1CCC(N)CC1	1664886	KSMVBYPXNKCPAJ-UHFFFAOYSA-N	113.204	1.524	0	50	ADAA	in-vitro
CCCN(CCC)CCCN	1676333	GZUCMODGDIGMBI-UHFFFAOYSA-N	158.289	1.457	0	50	ADAA	in-vitro
CCCCCCOCCCN	1685528	NWGJTXNNXLHFSE-UHFFFAOYSA-N	159.273	1.932	0	50	ADAA	in-vitro
NCCCCCCN1CCCCC1	2029173	ANSUHSUKCJJKJY-UHFFFAOYSA-N	184.327	1.991	0	50	ADAA	
Cc1ccc2n[nH]c(C(=O)O)c2c1	2547945	QRTAIBBOZNHRMI-UHFFFAOYSA-N	176.175	1.570	0	50	ADAA	in-vitro
C[C@@H](O)c1cccc(F)c1	2560497	YESOPGLEIJQAEF-ZCFIWIBFSA-N	140.157	1.879	0	50	ADAA	in-vitro
O=Cc1ccc(N2CCCC2=O)cc1	2565552	VADZUJOCSAESJS-UHFFFAOYSA-N	189.214	1.626	0	50	ADAA	in-vitro
COC(=O)c1snnc1C(C)C	3883214	QEDSFJZQKJPAKD-UHFFFAOYSA-N	186.236	1.448	0	50	ADAA	
Cc1ccncc1C	8294959	NURQLCJSMXZBPC-UHFFFAOYSA-N	107.156	1.698	0	50	ADAA	
COc1ccc2c(c1)[C@H](N)CC2	8699606	VYGIPIBKCOYHFK-SNVBAGLBSA-N	163.220	1.641	0	50	ADAA	in-vitro
Clc1ccnc(N2CCNCC2)c1	16697565	VADWBUKUVBYPDJ-UHFFFAOYSA-N	197.669	1.145	0	50	ADAA	in-vitro
O=c1ccc2ccc(F)cc2[nH]1	19615816	IPFWGOPYTUCFDC-UHFFFAOYSA-N	163.151	1.667	0	50	ADAA	in-vitro
c1cncc([C@H]2NCCn3cccc32)c1	23230340	KXMZMHQFHLBPGF-GFCCVEGCSA-N	199.257	1.576	0	50	ADAA	in-vitro
O=C(Nc1cccnc1)c1ccccn1	32119717	KFNIEYQHEQHCNM-UHFFFAOYSA-N	199.213	1.729	0	50	ADAA	in-vitro
C1CO[C@H](C2CC2)C1	45069361	VSDQYTQEPOMONS-ZETCQYMHSA-N	112.172	1.575	0	50	ADAA	
O=C(c1ccccc1)[C@H]1CCNC1	66054920	YLBMMUDQGTXXKP-JTQLQIEISA-N	175.231	1.479	0	50	ADAA	
O=C1NCc2cc3ccccc3nc21	136276000	IPXZMXGCEORBNJ-UHFFFAOYSA-N	184.198	1.478	0	50	ADAA	
CC(C)N1CCC([C@@H](C)O)CC1	147945122	QMMKTHIFPYBSEX-SECBINFHSA-N	171.284	1.488	0	50	ADAA	in-vitro
CN(C)[C@@H]1CNC[C@@H]1c1ccccc1	205361424	OVVDJVOZQBFYPR-VXGBXAGGSA-N	190.290	1.304	0	50	ADAA	
Cc1csc(S(=O)(=O)O)c1	219624866	LXDGMRMARWMVOM-UHFFFAOYSA-N	178.234	1.303	0	50	ADAA	
c1cnc2nc([C@H]3CCNC3)ccc2c1	238039344	RPRSTNQODVPNHB-JTQLQIEISA-N	199.257	1.707	0	50	ADAA	
Nc1ccc(C[C@H]2CCCNC2)cn1	238640711	YYIXBIFNOMFDOT-SECBINFHSA-N	191.278	1.206	0	50	ADAA	
CC(=O)N1C[C@H]2CC[C@@H](C2)C1	659786357	WJZKGOJLHKCVJJ-IUCAKERBSA-N	153.225	1.265	0	50	ADAA	
CC[C@]1(C)O[C@]1(CC)C(=O)OC	669383729	KJQLSMIBSLSHOA-DTWKUNHWSA-N	172.224	1.507	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@@H]1n1cccn1	725358700	AUVHZIAIYBSVIR-SCZZXKLOSA-N	178.235	1.813	0	50	ADAA	
c1cc2c(c(-c3cc[nH]n3)c1)OCO2	1245315715	WSSDHQRLPUWYKN-UHFFFAOYSA-N	188.186	1.805	0	50	ADAA	
Cc1ccc(C(=N)N)cc1F	127650	PWQHQNWOXBOOTJ-UHFFFAOYSA-N	152.172	1.418	0	50	ADAA	in-vitro
Nc1ccc2c(c1)NCC2	402697	UMXPKGQJQAQXLU-UHFFFAOYSA-N	134.182	1.237	0	50	ADAA	in-vitro
COC(=O)[C@@H](C)Oc1ccc(O)cc1	403193	UUYSCNGPNOYZMC-SSDOTTSWSA-N	196.202	1.333	0	50	ADAA	in-vitro
O=C(O)c1cnnc2ccccc12	404338	ZKOMQFDQFTVPBZ-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
C=C(C(=O)O)c1ccccc1	1577296	ONPJWQSDZCGSQM-UHFFFAOYSA-N	148.161	1.784	0	50	ADAA	in-vitro
C1CCC2(CC1)CCNC2	1698146	SFCOKGCNIPSUQF-UHFFFAOYSA-N	139.242	1.930	0	50	ADAA	in-vitro
CCCCCSc1n[nH]c(N)n1	2241155	OJPAOXDEZGVRKF-UHFFFAOYSA-N	186.284	1.669	0	50	ADAA	
O=C(O)c1c[nH]c(=O)c2ccccc12	2508458	IMEDZEDITFIMAK-UHFFFAOYSA-N	189.170	1.226	0	50	ADAA	biogenic,in-vitro
NCCCC(=O)c1cccnc1	2576356	HFMNHVQBLYDLAJ-UHFFFAOYSA-N	164.208	1.003	0	50	ADAA	in-vitro
CN(C)C[C@@H]1Cc2ccccc2O1	3682934	RPCZSPNZKDRMDW-JTQLQIEISA-N	177.247	1.552	0	50	ADAA	
O=C(O)C(Cl)(Cl)Cl	3791092	YNJBWRMUSHSURL-UHFFFAOYSA-N	163.387	1.441	0	50	ADAA	endogenous,in-man
COc1ccc2c(c1)CCC(=O)C2	3880912	RMRKDYNVZWKAFP-UHFFFAOYSA-N	176.215	1.753	0	50	ADAA	in-vitro
OC[C@@H]1CCCN2CCCC[C@H]12	3881368	HDVAWXXJVMJBAR-VHSXEESVSA-N	169.268	1.243	0	50	ADAA	biogenic,in-vitro
CCC/C=C\CCO	5225091	SDZQUCJFTUULJX-PLNGDYQASA-N	114.188	1.725	0	50	ADAA	
CC(C)C[C@@H]1OC[C@@H](C)O1	5735822	PDVLTWPJDBXATJ-HTQZYQBOSA-N	144.214	1.794	0	50	ADAA	endogenous,in-man
c1cncc(-c2ccn[nH]2)c1	9238272	JJLMOUMOJSUSSX-UHFFFAOYSA-N	145.165	1.472	0	50	ADAA	in-vitro
Cc1cc2[nH]ccc2cn1	15021972	PCAVQKASMKODDC-UHFFFAOYSA-N	132.166	1.871	0	50	ADAA	
NCCc1nc2ccccc2o1	19093439	JZCFAEORPFKPGL-UHFFFAOYSA-N	162.192	1.329	0	50	ADAA	in-vitro
CC(C)(C)C(=O)n1ccnc1	22065916	BJUOCCZDOGJHPV-UHFFFAOYSA-N	152.197	1.569	0	50	ADAA	in-vitro
CCOC(=O)C1CCC(CN)CC1	27517858	YKPFISPUYINSAF-UHFFFAOYSA-N	185.267	1.315	0	50	ADAA	
NC[C@H]1CCc2ccccc2C1	34726685	WKQAFPKAFXIRCK-VIFPVBQESA-N	161.248	1.750	0	50	ADAA	in-vitro
CSC(=N)c1ccccn1	35604921	LLIHUTLOLFWKCW-UHFFFAOYSA-N	152.222	1.770	0	50	ADAA	
COC(=O)c1cc2cc(O)ccc2o1	38888223	KPSJSEXMKPMEAM-UHFFFAOYSA-N	192.170	1.925	0	50	ADAA	
COC(=O)[C@H](C)C[C@@H]1CC[C@H](C)C1=O	44143808	QTUCPEGKNZGRAP-YIZRAAEISA-N	198.262	1.801	0	50	ADAA	
O=C1C[C@]23C=CC=C[C@@H]2C=C[C@@H]3N1	45027819	LLXNUZFUAZIIRA-WCABBAIRSA-N	173.215	1.173	0	50	ADAA	
Cc1c(F)cccc1[C@@H](N)CO	72197311	GVNZWQHIVZKYMX-VIFPVBQESA-N	169.199	1.126	0	50	ADAA	
CC(C)(C)OC(=O)n1cc(N)cn1	90396965	FIBAJOZIOKKYHC-UHFFFAOYSA-N	183.211	1.249	0	50	ADAA	in-vitro
COc1ccc2nc(O)cc(O)c2c1	95670344	HBHIHNYMVBNMOI-UHFFFAOYSA-N	191.186	1.655	0	50	ADAA	in-vitro
FC(F)C[C@H]1CCCNC1	134201167	BOVRMIHPWXWIGO-ZCFIWIBFSA-N	149.184	1.641	0	50	ADAA	
CC(C)[C@H]1CNC(=O)[C@H]1C	149454727	LCKHPPVHKXVSQY-NKWVEPMBSA-N	141.214	1.025	0	50	ADAA	
C[Si](C)(C)c1cccc(O)c1	195760962	ZZSAAXNTJKNMDX-UHFFFAOYSA-N	166.296	1.937	0	50	ADAA	
Cc1[nH]c(=S)[nH]c(=O)c1C1CC1	238487381	BNZIQAZLWXTBKL-UHFFFAOYSA-N	182.248	1.618	0	50	ADAA	
Nc1nnc([C@@H]2C[C@H]3CC[C@H]2O3)s1	306814850	AUMLFQLURDOPRX-HSUXUTPPSA-N	197.263	1.155	0	50	ADAA	
O=C(O)C[C@H]1CCC2(CCC2)CO1	585139468	MFSUARVATREQOU-MRVPVSSYSA-N	184.235	1.810	0	50	ADAA	
CC1(C)CC[C@@](O)([C@H](N)C2CC2)C1	958527557	COJLGYUKLWXUHP-KOLCDFICSA-N	183.295	1.665	0	50	ADAA	
O=Cc1ccc(N2CCCC2)o1	308763	TZLGFEAULCWLDT-UHFFFAOYSA-N	165.192	1.692	0	50	ADAA	in-vitro
CNC(=O)Oc1ccc(F)cc1	399265	GJDKAAGFLSFKKM-UHFFFAOYSA-N	169.155	1.544	0	50	ADAA	
O=C(O)Cc1cc(F)ccc1F	409282	FKCRTRYQHZHXES-UHFFFAOYSA-N	172.130	1.592	0	50	ADAA	
Cc1cc(C)c(N)cn1	3881104	SHSQTJRJQHPJRQ-UHFFFAOYSA-N	122.171	1.281	0	50	ADAA	in-vitro
C[C@@]12CC[C@@H](CC1=O)[C@@]2(C)C(=O)O	4831212	LGEPPIZTYFKCQZ-QUNWWBBNSA-N	182.219	1.466	0	50	ADAA	
O=C(O)c1ccc2c(c1)CCCO2	6681893	IFKANGOXGBPILW-UHFFFAOYSA-N	178.187	1.710	0	50	ADAA	in-vitro
CCCOc1ccc(CCN)cc1	11805749	SZJABXMYJCXZGW-UHFFFAOYSA-N	179.263	1.977	0	50	ADAA	in-vitro
C[C@H]1C[C@@H](C)CN([C@@H](C)C(=O)O)C1	11956527	YNLZNXGLZDYWPC-YIZRAAEISA-N	185.267	1.437	0	50	ADAA	
CCOC(=O)N[C@H](C)c1ccncc1	12949442	CWMPWXUVPZFHDB-MRVPVSSYSA-N	194.234	1.889	0	50	ADAA	
Cc1ccc([C@@]2(O)CCNC2)cc1	13483663	VIJOQUBTZLXSIM-LLVKDONJSA-N	177.247	1.176	0	50	ADAA	
Oc1n[nH]c2cccc(F)c12	14983441	IPWWMTIKWNMANU-UHFFFAOYSA-N	152.128	1.408	0	50	ADAA	in-vitro
[O-][n+]1ccc(C2CCOCC2)cc1	15442214	FPYXDMDOLGCWRS-UHFFFAOYSA-N	179.219	1.214	0	50	ADAA	
Cl/C=C/Cl	17263645	KFUSEUYYWQURPO-OWOJBTEDSA-N	96.944	1.935	0	50	ADAA	in-vitro
c1ccc(N2CCCNCC2)cc1	19089260	FAJGKPMGLMWSKW-UHFFFAOYSA-N	176.263	1.486	0	50	ADAA	in-vitro
C[C@@H]1CCCC[C@H]1OCC(=O)O	19514204	BASUHQLZULYDMP-HTQZYQBOSA-N	172.224	1.666	0	50	ADAA	in-vitro
N[C@H]1CCCc2ccncc21	20971837	BMARABOQKIKIRT-VIFPVBQESA-N	148.209	1.418	0	50	ADAA	in-vitro
CCc1nc(C)sc1CN	29866027	NARMNKOZSKVGAW-UHFFFAOYSA-N	156.254	1.473	0	50	ADAA	in-vitro
C=CC(=O)N(C(C)C)C(C)C	32230965	YHOSNAAUPKDRMI-UHFFFAOYSA-N	155.241	1.818	0	50	ADAA	
CNC(=O)CCc1ccc(F)cc1	32736136	VTGXTJUYEDWBRL-UHFFFAOYSA-N	181.210	1.504	0	50	ADAA	
CCNCc1cscn1	34924891	WYNIMTCZOHISPQ-UHFFFAOYSA-N	142.227	1.253	0	50	ADAA	
CNCc1cccnc1C	39050074	GMVYJUKSDIHVJY-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
Nc1ccc2[nH]ncc2c1F	42689616	ATTXXRHGYLNFRT-UHFFFAOYSA-N	151.144	1.284	0	50	ADAA	in-vitro
Cn1ccc2cnc(Cl)nc21	84236052	WOIRQILACBXPIQ-UHFFFAOYSA-N	167.599	1.622	0	50	ADAA	in-vitro
C[C@H](N)c1ccc(C(=O)O)c(F)c1	104581741	YGJRIDMDDKKESX-YFKPBYRVSA-N	183.182	1.544	0	50	ADAA	
OC[C@]12[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@H]1[C@H]5C(F)(F)[C@H]42	257364946	ULBIMDJLUAJWTC-PCKORXNZSA-N	198.212	1.372	0	50	ADAA	
OCCCC1(CCCO)CC1	521399046	INNRAURZFRXXAK-UHFFFAOYSA-N	158.241	1.312	0	50	ADAA	
CC(C)(C)[C@@]1(CO)CCNC1	1772716947	IERFMUMWJFAQMJ-VIFPVBQESA-N	157.257	1.005	0	50	ADAA	
CC(C)OC(=O)c1ccc(N)cc1	117584	JWCPZKNBPMSYND-UHFFFAOYSA-N	179.219	1.834	0	50	ADAA	in-vitro
COc1cc(N)c(C(C)=O)cc1OC	154783	KGKWXEGYKGTMAK-UHFFFAOYSA-N	195.218	1.489	0	50	ADAA	in-vitro
O=CN1CCc2ccccc21	157045	DGCIPHNRGLERLO-UHFFFAOYSA-N	147.177	1.206	0	50	ADAA	in-vitro
CC(=O)N1CCCc2ccccc21	209639	RRWLNRQGJSQRAF-UHFFFAOYSA-N	175.231	1.986	0	50	ADAA	in-vitro
C[C@H](O)c1ccc(F)cc1	388213	PSDSORRYQPTKSV-LURJTMIESA-N	140.157	1.879	0	50	ADAA	in-vitro
O=C(O)Cc1ccccc1F	388687	RPTRFSADOICSSK-UHFFFAOYSA-N	154.140	1.453	0	50	ADAA	
Cc1cc(C(=O)O)ccc1N	404288	NHFKECPTBZZFBC-UHFFFAOYSA-N	151.165	1.275	0	50	ADAA	in-vitro
NC(=O)c1ccnc2ccccc12	2567797	LEWDKQKVAFOMPI-UHFFFAOYSA-N	172.187	1.334	0	50	ADAA	
Cc1ccc([C@@H](N)CC(=O)O)cc1C	3678226	OMZFHHOURLYJMF-JTQLQIEISA-N	193.246	1.778	0	50	ADAA	
Cc1ccc(N2CC[N+](C)=N2)cc1	4823045	BCPIBDMESDFQLD-UHFFFAOYSA-N	176.243	1.825	0	50	ADAA	
OCCNC1C2CC3CC(C2)CC1C3	5188034	QWEHXCRULFHITF-UHFFFAOYSA-N	195.306	1.393	0	50	ADAA	in-vitro
Oc1nnnn1-c1ccc(Cl)cc1	6557433	CNEPERIPZPLFBC-UHFFFAOYSA-N	196.597	1.021	0	50	ADAA	
CCOCCCNCc1ccco1	7519404	LXVXJJBDGXLPDY-UHFFFAOYSA-N	183.251	1.796	0	50	ADAA	
Oc1ccc(C2CC2)cn1	18854773	FWUCDCOUFJDYLH-UHFFFAOYSA-N	135.166	1.665	0	50	ADAA	in-vitro
CC(C)[C@H](N)C(F)(F)F	35622855	YGGUXSPKQBCCRM-BYPYZUCNSA-N	141.136	1.532	0	50	ADAA	in-vitro
NCC1(N2CCCC2)CCCCC1	39001867	OWXDPLLCRZCZDT-UHFFFAOYSA-N	182.311	1.744	0	50	ADAA	
CC(C)c1cn[nH]c1N	40435143	UQTLFNBARWAWIS-UHFFFAOYSA-N	125.175	1.115	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)c1ccc(=O)[nH]c1	82671033	ZQMWSXMQDAFZSO-UHFFFAOYSA-N	195.218	1.330	0	50	ADAA	in-vitro
CNCc1ccc(C)cn1	82836909	OHNBCWHCSGAXRQ-UHFFFAOYSA-N	136.198	1.109	0	50	ADAA	in-vitro
Cc1nc2nccc(Cl)n2n1	202859774	JYEPRFDISCYQOL-UHFFFAOYSA-N	168.587	1.086	0	50	ADAA	
CN1CCCC[C@H]1[C@H]1CCCCN1	245225788	PAASZFYAZDIBJQ-MNOVXSKESA-N	182.311	1.613	0	50	ADAA	
O=Cc1ccc2nonc2c1	158672	STVDCFOBQWMSHN-UHFFFAOYSA-N	148.121	1.035	0	50	ADAA	in-vitro
NC(=O)Cc1c[nH]c2ccccc12	409269	ZOAMBXDOGPRZLP-UHFFFAOYSA-N	174.203	1.196	0	50	ADAA	endogenous,in-man
CNC(=O)Oc1ccccc1	1716719	SCWKRWCUMCMVPW-UHFFFAOYSA-N	151.165	1.405	0	50	ADAA	in-vitro
CCOc1ccc(N)c(F)c1	2382631	HDPGMJKNRMBTHT-UHFFFAOYSA-N	155.172	1.807	0	50	ADAA	in-vitro
NC(=O)c1cc(F)cc(Cl)c1	2513562	HPEPVQWUBBPJNL-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
COc1ccc(F)c(C=O)c1F	2527822	WJCGNXHXQFFRKB-UHFFFAOYSA-N	172.130	1.786	0	50	ADAA	in-vitro
CC(C)(C)N=O	4701625	LUQZKEZPFQRRRK-UHFFFAOYSA-N	87.122	1.551	0	50	ADAA	
CCOc1cncc(C)n1	5863713	XBLZVFYOCZVABA-UHFFFAOYSA-N	138.170	1.184	0	50	ADAA	endogenous,in-man
Cc1ccc2[nH]c(CN)nc2c1	6677820	DTGZSWYLXQOOPV-UHFFFAOYSA-N	161.208	1.330	0	50	ADAA	in-vitro
CC(C)N1CCC(CO)CC1	12382465	FLKOJXQVRBGEES-UHFFFAOYSA-N	157.257	1.099	0	50	ADAA	
CCCNC(=O)c1c(C)noc1C	13329829	GUJGEKHMVZXVTI-UHFFFAOYSA-N	182.223	1.431	0	50	ADAA	
CNCc1ccc(C(=O)O)s1	16942556	OGTJNKAOUOBINK-UHFFFAOYSA-N	171.221	1.166	0	50	ADAA	
CC(=O)c1nc(N)sc1C	19094429	WKWHVCYMDPRLLR-UHFFFAOYSA-N	156.210	1.236	0	50	ADAA	in-vitro
N[C@@H](CCCO)c1ccccc1	20442614	AGOPKBQSZNSGSA-JTQLQIEISA-N	165.236	1.459	0	50	ADAA	in-vitro
O=C(O)c1cnc(F)c(F)c1	21991275	DGNBUWVYFMVMHG-UHFFFAOYSA-N	159.091	1.058	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H](N2CCOCC2)C1	23550030	XYFQRZLHYHHVIQ-MNOVXSKESA-N	183.295	1.897	0	50	ADAA	
CC(=O)c1ccc(O)c(N)c1	34133818	OMLRRXLWJXURTK-UHFFFAOYSA-N	151.165	1.177	0	50	ADAA	in-vitro
Cn1c([C@@H]2CCCO2)n[nH]c1=S	35324144	CYUJFCTXMGDVBY-YFKPBYRVSA-N	185.252	1.329	0	50	ADAA	
Nc1cnc2sccc2c1	39048717	FGEKBRVMNZKCOW-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	
C[C@H](O)CCc1ccncc1	39147480	CKTGPDVDHJWHDR-QMMMGPOBSA-N	151.209	1.395	0	50	ADAA	
CC1(C)[C@H]2C[C@@H]3O[C@]3(C)C(=O)[C@H]21	43762897	AEYCBSUQIGPZNL-QFNGTQGLSA-N	166.220	1.389	0	50	ADAA	
CCc1ccc(N)c(F)c1	44857563	CORZDGJEVGIUAR-UHFFFAOYSA-N	139.173	1.970	0	50	ADAA	in-vitro
Cc1cscc1CN	86815525	NUOZTFAOKMVNAU-UHFFFAOYSA-N	127.212	1.515	0	50	ADAA	in-vitro
Nc1cc(-c2ccccc2)n[nH]1	95093507	PWSZRRFDVPMZGM-UHFFFAOYSA-N	159.192	1.659	0	50	ADAA	in-vitro
Cc1ccc(OC(C)(C)C(=O)O)nc1	137797682	XZUOBGLBJOWLIV-UHFFFAOYSA-N	195.218	1.632	0	50	ADAA	
C[C@@]12CC(=O)CC[C@@H]1C2	143795405	UAUPTAVQQXHYHZ-HTRCEHHLSA-N	124.183	1.766	0	50	ADAA	
IC1=COCC1	145971581	UCOVXTQSBPKXKW-UHFFFAOYSA-N	195.987	1.683	0	50	ADAA	
O=C(O)c1cc(CO)ccc1Cl	201930524	LADPIJHQRGNDEF-UHFFFAOYSA-N	186.594	1.531	0	50	ADAA	
O=C(O)c1cnc2n1CCCCCC2	258044325	QIWKKDYRRGQXAS-UHFFFAOYSA-N	194.234	1.698	0	50	ADAA	
COC(=O)CCc1ccccc1CN	261264131	GSHSOVSVJIKSTK-UHFFFAOYSA-N	193.246	1.251	0	50	ADAA	
O=Cc1ccc(F)nc1OC(F)F	263625129	XAJKOWPUVDCAQV-UHFFFAOYSA-N	191.108	1.635	0	50	ADAA	
C[C@H]1CCc2n[nH]c(CO)c2C1	307431035	WYENQVIMGHPOFA-LURJTMIESA-N	166.224	1.027	0	50	ADAA	
NC[C@H]1CCN[C@H](C2CCCCC2)C1	757210995	ILTYNPWEPVPMKC-JQWIXIFHSA-N	196.338	1.894	0	50	ADAA	
C=CC(=O)NC[C@H]1C(C)(C)C1(F)F	1335868059	ZFNFXHPBNDRTLH-LURJTMIESA-N	189.205	1.580	0	50	ADAA	
COCC(=O)c1ccc2[nH]ccc2c1	1772715536	QSKNBNPJVQQUEW-UHFFFAOYSA-N	189.214	1.997	0	50	ADAA	
NC(=O)C(Cl)=C(Cl)Cl	1733712	BJVAUAPBLDCULS-UHFFFAOYSA-N	174.414	1.357	0	50	ADAA	
O=c1cc[nH]cc1Cl	2599072	NKEYLLFRPHHBOQ-UHFFFAOYSA-N	129.546	1.028	0	50	ADAA	in-vitro
CC(=O)Nc1nc2c(s1)CCCC2	4178567	GHHGPCCCMHZHTL-UHFFFAOYSA-N	196.275	1.980	0	50	ADAA	
COc1ccc(C(OC)OC)cc1	4283829	NNHYAHOTXLASEA-UHFFFAOYSA-N	182.219	1.987	0	50	ADAA	
COC(=O)c1[nH]ccc1C	11804038	YYBQAWKPLZMZEU-UHFFFAOYSA-N	139.154	1.110	0	50	ADAA	in-vitro
CN(C)Cc1ccc(Cl)nc1	19282673	HVWFBPPAYRVHFD-UHFFFAOYSA-N	170.643	1.797	0	50	ADAA	in-vitro
c1cnc(NCc2ccco2)nc1	19983071	KFYFFVIKDKJLHP-UHFFFAOYSA-N	175.191	1.682	0	50	ADAA	
CCC/C=C\COC(C)=O	20230653	HRHOWZHRCRZVCU-WAYWQWQTSA-N	142.198	1.906	0	50	ADAA	
Cc1ccc(C)c2c1OC[C@H]2N	35653473	XINZTDZMZANOCF-MRVPVSSYSA-N	163.220	1.696	0	50	ADAA	
OCCc1c(Cl)ncnc1Cl	45028266	OTBRMFUGQGCCMO-UHFFFAOYSA-N	193.033	1.318	0	50	ADAA	in-vitro
Nc1n[nH]c2c1cnc1ccccc12	46085389	PEPIIKRUOOZAIE-UHFFFAOYSA-N	184.202	1.693	0	50	ADAA	
Nc1cc(C(=O)O)c(Cl)cn1	59538681	IQQMNKMMHSZIOZ-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
CCC(=O)[C@@H]1CCOC1	71790328	YVODTXUQMATKMV-ZCFIWIBFSA-N	128.171	1.002	0	50	ADAA	in-vitro
O=Cc1ccnn1CC1CC1	74937919	CPPPGXQTPFMECZ-UHFFFAOYSA-N	150.181	1.106	0	50	ADAA	in-vitro
COC(=O)c1nccc2cc[nH]c12	95626758	CBVIMPIFKLOXDL-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Nc1cc(C2CC(F)C2)[nH]n1	96372384	UUZNQBVKKAAZCJ-UHFFFAOYSA-N	155.176	1.207	0	50	ADAA	
CC1=NN(c2ccccc2F)C(=O)C1	100406976	HPZVFVKXBQLABG-UHFFFAOYSA-N	192.193	1.938	0	50	ADAA	
O=C(Cl)C1CCN(C(=O)O)CC1	140409424	VFHHLXWICXSCSY-UHFFFAOYSA-N	191.614	1.142	0	50	ADAA	
CO[C@H](C(F)F)C(F)(F)F	142098832	LLLKOOLOQRBDSS-UWTATZPHSA-N	164.073	1.829	0	50	ADAA	
C[C@H]1[C@H](C)CCC[C@H]1N	195800437	LKWOOKWVBNSLGN-GJMOJQLCSA-N	127.231	1.770	0	50	ADAA	
Cc1ccc(-c2c[nH]c(=O)cn2)o1	225503686	BIGDSEOFQJMJRI-UHFFFAOYSA-N	176.175	1.338	0	50	ADAA	in-vitro
CCOc1ccccc1C(N)=O	1384	SBNKFTQSBPKMBZ-UHFFFAOYSA-N	165.192	1.184	0	50	ADAA	in-man
CCCc1cc2c(cc1N)OCO2	106347	DDSCEGQNNBUNEF-UHFFFAOYSA-N	179.219	1.950	0	50	ADAA	in-vitro
Cc1cccc([C@H](N)CC(=O)O)c1	170075	HMLYKNGYKKJNLC-SECBINFHSA-N	179.219	1.470	0	50	ADAA	in-vitro
OC12CC3CC(CC(C3)C1)C2	1297856	VLLNJDMHDJRNFK-UHFFFAOYSA-N	152.237	1.948	0	50	ADAA	in-vitro
Cc1nc2ncccc2o1	1395453	CTXHOLCMGDAANM-UHFFFAOYSA-N	134.138	1.531	0	50	ADAA	in-vitro
Nc1ccccc1OCCC(=O)O	1672694	NTKUIDWWNRLAGS-UHFFFAOYSA-N	181.191	1.122	0	50	ADAA	
Nc1ccc2scnc2c1	1688659	UJZYHMZRXGNDFB-UHFFFAOYSA-N	150.206	1.879	0	50	ADAA	in-vitro
CC(=O)Oc1cccc(C)c1	4284473	OTGAHJPFNKQGAE-UHFFFAOYSA-N	150.177	1.920	0	50	ADAA	biogenic,world
Cc1cc(N)cc(C)c1O	5419587	OMVFXCQLSCPJNR-UHFFFAOYSA-N	137.182	1.591	0	50	ADAA	in-vitro
CC(C)c1ccc(O)c(=O)c(O)c1	5447539	HVGNSPLLPQWYGC-UHFFFAOYSA-N	180.203	1.581	0	50	ADAA	in-vitro
CC(C)C(=O)Nc1ccccc1N	8703387	HUOFXLAKEWCXII-UHFFFAOYSA-N	178.235	1.863	0	50	ADAA	in-vitro
C[C@H](C(=O)O)N1CCCCCC1	11954620	PVFHNKAOCOVFKO-MRVPVSSYSA-N	171.240	1.336	0	50	ADAA	in-vitro
NC(=S)Nc1cccc2c[nH]nc12	13598842	UVXLTGRPKGRTCE-UHFFFAOYSA-N	192.247	1.218	0	50	ADAA	
CNCCCOc1ccccc1	13776458	SBOUHGZVYFYWMK-UHFFFAOYSA-N	165.236	1.675	0	50	ADAA	in-vitro
CCC[C@](C)(O)CC(=O)O	14490326	RGRNSTGIHROKJB-ZETCQYMHSA-N	146.186	1.012	0	50	ADAA	
CCOc1cncc(O)c1	14982793	HLJZZNHMERPZKX-UHFFFAOYSA-N	139.154	1.186	0	50	ADAA	in-vitro
CCOC(=O)/C=C(\OC)C(F)(F)F	15440751	WLLCYFXBJYFXQQ-PLNGDYQASA-N	198.140	1.642	0	50	ADAA	
Fc1ccn2ccnc2c1	18559912	DVDXNVNBHVEIOD-UHFFFAOYSA-N	136.129	1.473	0	50	ADAA	
CC(C)Oc1ccc(C=O)cc1CO	19087944	JQXDMMRPSMKGSR-UHFFFAOYSA-N	194.230	1.779	0	50	ADAA	in-vitro
CN(C)CCN(C)Cc1cccnc1	19607239	PMRPGKYVCHUYDP-UHFFFAOYSA-N	193.294	1.075	0	50	ADAA	
NCc1ccnc(C(F)(F)F)c1	35569980	LETQLOMLPJORPB-UHFFFAOYSA-N	176.141	1.559	0	50	ADAA	in-vitro
C[C@H]1CCCN(C[C@@H](C)C(=O)O)C1	35759301	JGMDXBMPZJSQPU-DTWKUNHWSA-N	185.267	1.439	0	50	ADAA	
CCOP(=O)(CN)OCC	36072261	UIBCDEFKKLRXHR-UHFFFAOYSA-N	167.145	1.169	0	50	ADAA	in-vitro
C[C@H]1NC(=O)c2ccccc21	39038174	VNPWIDIVQOFLQS-ZCFIWIBFSA-N	147.177	1.491	0	50	ADAA	in-vitro
Cc1nc(N)ncc1Cl	39053256	LCQUAQMCNBQPIE-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
O=COCCCC[C@@H]1CCCO1	45027771	JKAHCWHBNXPVBN-SECBINFHSA-N	172.224	1.509	0	50	ADAA	
OCc1cnc2cccnc2c1	66054313	FONKMHAKOWUIOL-UHFFFAOYSA-N	160.176	1.122	0	50	ADAA	in-vitro
O=C(O)CC1CC(F)(F)C1	95742753	WLOWIPYSYJEWHB-UHFFFAOYSA-N	150.124	1.506	0	50	ADAA	in-vitro
COC(OC)[C@H]1C=C[C@H](C)C(=O)C1	101051126	FOOQLCOVVJONLH-YUMQZZPRSA-N	184.235	1.387	0	50	ADAA	
CCc1cn2nc(Cl)ccc2n1	116474373	OXTBKBDNMMOMOW-UHFFFAOYSA-N	181.626	1.945	0	50	ADAA	
NC[C@]1(CC(=O)O)C[C@H]2CC[C@H]1C2	146558731	WLUPKNBWJNPXCK-OYNCUSHFSA-N	183.251	1.226	0	50	ADAA	in-vitro
COC(=O)[C@H]1CCSS1	213658560	CAIVRVOITSYTKI-SCSAIBSYSA-N	164.251	1.313	0	50	ADAA	
O[C@@H]1C[C@@]23CCCC[C@@]24C[C@H]1O[C@H]4C3	216370402	XLYVOHFFYUQWDE-ZIQFBCGOSA-N	194.274	1.859	0	50	ADAA	
NC(=O)c1ccc2c(c1)[C@@H]1C[C@H]3[C@@H]1[C@H]23	216419602	IPOLIFSEIXTGBB-LNFKQOIKSA-N	185.226	1.616	0	50	ADAA	
Oc1cc(F)ncc1C(F)(F)F	238700423	YFWNJVJQECDYSX-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CCCC[C@H]2N1	238850902	DIWCUPFNJXAUAE-YIZRAAEISA-N	183.251	1.382	0	50	ADAA	in-vitro
NC[C@H]1CCN[C@@H](C2CCCCC2)C1	757210986	ILTYNPWEPVPMKC-CMPLNLGQSA-N	196.338	1.894	0	50	ADAA	
N[C@H](c1ccns1)C1(O)CCC1	958528528	PTZLIUNFNUCRHE-SSDOTTSWSA-N	184.264	1.058	0	50	ADAA	
FC(F)(F)CC[C@H]1COCCN1	1536106901	KYUNOZZTLGZXKN-LURJTMIESA-N	183.173	1.317	0	50	ADAA	
Cc1cc[n+](C)c2c(O)cccc12	392389	KZYMCHYIJDNEFW-UHFFFAOYSA-O	174.223	1.678	0	50	ADAA	
C=Cc1ccc(N)cc1	1673648	LBSXSAXOLABXMF-UHFFFAOYSA-N	119.167	1.912	0	50	ADAA	in-vitro
Cc1ncnc2ccccc12	1681140	JWEOEZZCZCCPJL-UHFFFAOYSA-N	144.177	1.938	0	50	ADAA	
C[C@H]1CCCN(CCCN)C1	2013388	ADIQUBKLXXCKLT-VIFPVBQESA-N	156.273	1.067	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)C(=O)C(F)(F)F	3123563	YLRGPBKEZVHOAW-SCSAIBSYSA-N	198.140	1.317	0	50	ADAA	in-vitro
CCNC[C@@H]1Cc2ccccc2O1	4009347	ARWUGHLZFYRZDM-JTQLQIEISA-N	177.247	1.600	0	50	ADAA	
Cc1ccccc1OCCCN	4299013	HQOJWFLRPSWMBC-UHFFFAOYSA-N	165.236	1.723	0	50	ADAA	in-vitro
CC[C@H](C)[C@]1(C)O[C@H]1C(=O)OC	4577751	YXFJXZHEINXRQW-ZKWXMUAHSA-N	172.224	1.363	0	50	ADAA	in-vitro
Cc1ccccc1NCCN	5420244	MZBASJHBBLIDBH-UHFFFAOYSA-N	150.225	1.366	0	50	ADAA	
CNCc1cnc2ccccc2n1	12957005	RGTUTUTVYIMVEK-UHFFFAOYSA-N	173.219	1.349	0	50	ADAA	in-vitro
CN(C)C(=O)C1CCCCC1	13716879	JBCOYDRQCPJFHJ-UHFFFAOYSA-N	155.241	1.655	0	50	ADAA	
c1ccc(C[C@H]2CCNC2)cc1	14808372	HFBLCYZEOGXHDP-LLVKDONJSA-N	161.248	1.839	0	50	ADAA	in-vitro
CCCCNC(=O)c1ccc(O)cc1	19838389	ZPNCAIPZFMVZIS-UHFFFAOYSA-N	193.246	1.922	0	50	ADAA	
CC(=O)c1cc(F)ccc1N	21298704	JCBLTXXNEXJVFT-UHFFFAOYSA-N	153.156	1.611	0	50	ADAA	in-vitro
C[C@@H](c1ccccc1)P(=O)(O)O	32599887	XBMUHYIMRYHJBA-ZETCQYMHSA-N	186.147	1.925	0	50	ADAA	
CC[C@H](C(=O)O)n1cccc1C=O	33508790	CDZIHRNTSWGVAR-MRVPVSSYSA-N	181.191	1.336	0	50	ADAA	
CSc1nc(Cl)ncc1F	34103933	JORGKVXNFHVPKA-UHFFFAOYSA-N	178.619	1.991	0	50	ADAA	in-vitro
COc1cc(OC)c(N)cc1C	39338501	QYMODTQQSQJFJQ-UHFFFAOYSA-N	167.208	1.594	0	50	ADAA	
CC[C@H](C)NCCNC(C)C	39712265	VELKVXYYFGKWRG-VIFPVBQESA-N	158.289	1.373	0	50	ADAA	
COC(=O)[C@H]1C[C@H](C(C)C)CC1=O	43762590	MZLCIDLERPVAGQ-YUMQZZPRSA-N	184.235	1.411	0	50	ADAA	
OCCCCc1ccccn1	65731429	QYSOMFUUWROROT-UHFFFAOYSA-N	151.209	1.397	0	50	ADAA	in-vitro
CCC(O)(CC)C(C)=O	71772978	UBECYTIJBIPMRM-UHFFFAOYSA-N	130.187	1.127	0	50	ADAA	
Oc1ncnc2cnc(Cl)cc12	71787948	BBPUOYYUBFLNML-UHFFFAOYSA-N	181.582	1.384	0	50	ADAA	in-vitro
CCOC(=O)/C=C/c1cccnc1F	84820407	XLFQNFVSYGQCTK-AATRIKPKSA-N	195.193	1.797	0	50	ADAA	
COC(=O)C[C@@](C)(N)CC(C)C	86851159	ZYARMYNZIQKAIX-VIFPVBQESA-N	173.256	1.313	0	50	ADAA	
CC(C)=CCN1CC=C(CCN)CC1	95221243	XJRFMUVVRXXXRN-UHFFFAOYSA-N	194.322	1.934	0	50	ADAA	
CN(C)Cc1c[nH]c2c1NC=CN2	100191739	GIYJQRHJWDGNHH-UHFFFAOYSA-N	178.239	1.385	0	50	ADAA	
O=C(O)c1cc2nc[nH]c2cc1F	125382067	CDIVDELLRTUYAB-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
CC1=C[C@@H](C)[C@@]2(CO)CO[C@@H](C)[C@H]1C2	135824766	CSVKZAMGXWYMRQ-RHYQMDGZSA-N	196.290	1.986	0	50	ADAA	
CC(C)C[C@H](N)C1(O)CCC1	149537575	DJDMWMUWUJTNPF-QMMMGPOBSA-N	157.257	1.275	0	50	ADAA	
O=C1CCCC[C@H](C(F)(F)F)N1	168417901	CYVRQWKGVOJIAT-RXMQYKEDSA-N	181.157	1.608	0	50	ADAA	
CC(=O)OC[C@@H]1[C@H]2C=CC[C@H]1C=C2	216333351	XNYZUMRJIKWRIE-GARJFASQSA-N	178.231	1.928	0	50	ADAA	
OC[C@@H]1[C@H]2CCC=CCC[C@H]21	228897153	NXQRWDARQUYASW-MYJAWHEDSA-N	152.237	1.971	0	50	ADAA	
C[C@@H]1CCC2(CCC2)CN1	238398780	PQKUJITUKSMHBC-MRVPVSSYSA-N	139.242	1.929	0	50	ADAA	
O=C1C[C@@H]2[C@@H]3C[C@H]4[C@H](C(=O)C[C@H]24)[C@@H]13	239415458	UMTGRACNABMAJY-KEAZAWBWSA-N	176.215	1.047	0	50	ADAA	
C[C@@]1(N)C[C@H]1C(F)(F)F	307301608	XTUNEDRRBFLRLU-QWWZWVQMSA-N	139.120	1.286	0	50	ADAA	
C1CCN([C@@H]2CC[C@H]3CNC[C@@H]32)CC1	307711923	VNSBXTWZTXJDBC-SDDRHHMPSA-N	194.322	1.470	0	50	ADAA	
Cc1nocc1CN1CCC[C@@H]1CF	334209786	DBLVQJRHUJXMFY-SNVBAGLBSA-N	198.241	1.917	0	50	ADAA	
C[C@H]1C=CC=C[C@@H]2NC(=O)[C@H]2C=C1	381911429	GTYHSXXHJCAIMA-GUBZILKMSA-N	175.231	1.419	0	50	ADAA	
C=CC(=O)NC1C[C@@H]2CC[C@H](C1)S2	403754968	YHRUDXYMGPVHRR-CBLAIPOGSA-N	197.303	1.715	0	50	ADAA	
CCC(C)(C)NC1CC(C(=O)O)C1	725377398	NZRKKKSYGNSXJB-UHFFFAOYSA-N	185.267	1.628	0	50	ADAA	
CCOC(=O)c1c(C)cnn1CC	953019037	LNOQXHDAYMHVSM-UHFFFAOYSA-N	182.223	1.388	0	50	ADAA	
CC(C)c1cc(CO)nc(Cl)n1	1857779865	SMPXIULPWZZIHS-UHFFFAOYSA-N	186.642	1.746	0	50	ADAA	
CN[C@H](C)[C@@H](O)c1ccccc1	74840	KWGRBVOPPLSCSI-PSASIEDQSA-N	165.236	1.328	0	50	ADAA	biogenic,in-man
COC(=O)c1scc(C)c1N	82002	YICRPERKKBDRSP-UHFFFAOYSA-N	171.221	1.425	0	50	ADAA	in-vitro
CC(=O)c1cc(C)ccc1O	88245	YNPDFBFVMJNGKZ-UHFFFAOYSA-N	150.177	1.903	0	50	ADAA	endogenous,in-man
CSc1ccccc1CN	161607	YVEJLBIEESKJLG-UHFFFAOYSA-N	153.250	1.867	0	50	ADAA	in-vitro
COc1ccc2ccncc2c1N	337063	YMYXYGWPFNZEET-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
CCOC(=O)C(=O)c1cccc(F)c1	2245437	MOXJARUICGBSPM-UHFFFAOYSA-N	196.177	1.572	0	50	ADAA	
Nc1nc(Cl)c(C=O)s1	2557657	KJRBYUWRYRRPKN-UHFFFAOYSA-N	162.601	1.191	0	50	ADAA	in-vitro
CON(C)C(=O)c1ccccc1Cl	2583952	ZBRUSXSYQDZHQM-UHFFFAOYSA-N	199.637	1.973	0	50	ADAA	
CC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	3860843	NIMLCWCLVJRPFY-VGMNWLOBSA-N	136.194	1.788	0	50	ADAA	
CCn1nc(C)c(C(C)=O)c1C	4299146	AZALSABJOMMWCU-UHFFFAOYSA-N	166.224	1.722	0	50	ADAA	in-vitro
O=Cc1[nH]nc2ccc(C(=O)O)cc12	14984574	MAPWHWRNFRJKFI-UHFFFAOYSA-N	190.158	1.074	0	50	ADAA	in-vitro
Cc1nc(N)ccc1Br	19015078	SEOZHXRTVJPQPZ-UHFFFAOYSA-N	187.040	1.735	0	50	ADAA	in-vitro
O=C(O)CCc1cn2ccsc2n1	20439381	QFQIKOVULGDPNX-UHFFFAOYSA-N	196.231	1.413	0	50	ADAA	in-vitro
Cc1cccc(OCCN(C)C)c1	33809148	YSOXHWYLPZLCFY-UHFFFAOYSA-N	179.263	1.935	0	50	ADAA	
FC(F)(F)c1cnccn1	35604914	CEAMSISEJZMQEP-UHFFFAOYSA-N	148.087	1.495	0	50	ADAA	in-vitro
CC(C)NC(=O)c1cc(F)ccc1N	36882799	TWLBSJVYUZRVIQ-UHFFFAOYSA-N	196.225	1.546	0	50	ADAA	
CCc1ccc([C@@H]2CNCCN2)cc1	39934040	XXPMLIBLWBCOEI-LBPRGKRZSA-N	190.290	1.483	0	50	ADAA	in-vitro
C1CNC[C@@H](c2nnc(C3CC3)[nH]2)C1	41058754	ZCUSQAMYBYWEDZ-QMMMGPOBSA-N	192.266	1.149	0	50	ADAA	in-vitro
O=C1N[C@H]2CCCCCCC[C@@H]12	71785464	FXUCIPSTURVENY-BDAKNGLRSA-N	167.252	1.845	0	50	ADAA	
CO[C@]1(C)C[C@@H](O)C1(C)C	82164275	WXFNPCZRWOCQBQ-HTRCEHHLSA-N	144.214	1.182	0	50	ADAA	in-vitro
O=C1CCC12CC2	116168384	OIRNAOWGCPSZCJ-UHFFFAOYSA-N	96.129	1.130	0	50	ADAA	
O=[N+]([O-])c1ccc(O)c(Cl)n1	165344388	JLOOSCMRJTYVNT-UHFFFAOYSA-N	174.543	1.349	0	50	ADAA	
CN1CCC[C@@H]1[C@H]1CCCNC1	248087571	BPOJUAZWENUSBT-VHSXEESVSA-N	168.284	1.080	0	50	ADAA	
C[C@@H]1CNCCC[C@@]1(O)C(F)(F)F	248095677	XYNRXHIKRBEAIV-RQJHMYQMSA-N	197.200	1.299	0	50	ADAA	
CCOC(=O)C[C@@H]1CCOC[C@@H]1F	261168728	YCUPJUWZBXCTGH-YUMQZZPRSA-N	190.214	1.314	0	50	ADAA	
O=C(NCC1CC1)[C@H]1C[C@H]2CC[C@H]1C2	630344152	JYEUOJLZBKUMNT-DCAQKATOSA-N	193.290	1.949	0	50	ADAA	
O=C(N1CCCN1)[C@]12CCCC[C@H]1C2	693240985	JPSQISCKOPXPMW-ONGXEEELSA-N	194.278	1.304	0	50	ADAA	
C[C@@H]1CCC(=O)C[C@H]1n1cccn1	725358699	AUVHZIAIYBSVIR-PSASIEDQSA-N	178.235	1.813	0	50	ADAA	
N[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12	1857783170	WCRTWLIRFMUYJI-ZOZBQHSOSA-N	149.237	1.546	0	50	ADAA	
CC1(N)CC(C(F)(F)F)C1	1857783582	ZPXZGPHHHSDUOL-UHFFFAOYSA-N	153.147	1.676	0	50	ADAA	
Cc1ccc(N)cc1F	164593	MGRHBBRSAFPBIN-UHFFFAOYSA-N	125.146	1.716	0	50	ADAA	in-vitro
CCOC(CC)OCC	388448	MBNMGGKBGCIEGF-UHFFFAOYSA-N	132.203	1.796	0	50	ADAA	in-vitro
CCOC(=O)C(C)C	391109	WDAXFOBOLVPGLV-UHFFFAOYSA-N	116.160	1.206	0	50	ADAA	endogenous,in-man
Cc1c(C(=O)O)[nH]c2c1C(=O)CCC2	564747	ZMEOOHFAIWNZLT-UHFFFAOYSA-N	193.202	1.540	0	50	ADAA	in-vitro
C=Cc1ccccn1	1769022	KGIGUEBEKRSTEW-UHFFFAOYSA-N	105.140	1.725	0	50	ADAA	in-vitro
COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	2534420	RMAZRAQKPTXZNL-RNJXMRFFSA-N	152.193	1.372	0	50	ADAA	
CCOC(=O)CSC(=O)OCC	2567016	YZAKTJAACUTISQ-UHFFFAOYSA-N	192.236	1.439	0	50	ADAA	in-vitro
CCOc1ncccc1C(=O)O	2582031	XCMJQQOMGWGGSI-UHFFFAOYSA-N	167.164	1.179	0	50	ADAA	in-vitro
Oc1cc(F)c(F)cc1F	4262384	ODGMYCITQAIRCI-UHFFFAOYSA-N	148.083	1.810	0	50	ADAA	in-vitro
Cn1ccc2cc(C=O)ccc21	5177646	XIVDZBIBWGQOTI-UHFFFAOYSA-N	159.188	1.991	0	50	ADAA	in-vitro
O=C(O)c1nc(C(F)(F)F)cs1	5943695	UJIAFLBUSAICKJ-UHFFFAOYSA-N	197.137	1.860	0	50	ADAA	in-vitro
O=Cc1ccc2cn[nH]c2c1	19045767	JTWYTTXTJFDYAG-UHFFFAOYSA-N	146.149	1.375	0	50	ADAA	in-vitro
Nc1ccc(S)cc1F	20247140	MAOWDGRYXPTHRM-UHFFFAOYSA-N	143.186	1.697	0	50	ADAA	in-vitro
O=C1CCOc2cccnc21	20976576	GKRJJPIVURFTGT-UHFFFAOYSA-N	149.149	1.047	0	50	ADAA	in-vitro
C[C@H](N)c1c(F)cccc1F	21950203	PDPHGCQJDUZZGM-YFKPBYRVSA-N	157.163	1.985	0	50	ADAA	in-vitro
Cc1nc(C)c(Br)[nH]1	22126098	VGFNRJCHIWPIPH-UHFFFAOYSA-N	175.029	1.789	0	50	ADAA	in-vitro
c1cc2n(c1)CCN[C@H]2c1ccncc1	22405215	MPRZWCUIBYQXCV-LBPRGKRZSA-N	199.257	1.576	0	50	ADAA	
CCOC(=O)c1cccc(Cl)n1	34622230	ORSVWYSFUABOQU-UHFFFAOYSA-N	185.610	1.912	0	50	ADAA	in-vitro
N=C(N)Nc1ccc(F)c(F)c1	34936094	UZWVFWWLTQMFFO-UHFFFAOYSA-N	171.150	1.270	0	50	ADAA	
C[C@@](F)(Br)C(=O)O	36455917	ZTEGOWVITUUIFA-VKHMYHEASA-N	170.965	1.152	0	50	ADAA	in-vitro
Cc1cccnc1C(N)=S	36533265	PEENLLJOQZUCDN-UHFFFAOYSA-N	152.222	1.024	0	50	ADAA	
Cn1cc2cc(CN)ccc2n1	36533306	OIVHQXDYGSOVOD-UHFFFAOYSA-N	161.208	1.032	0	50	ADAA	
CCCc1onc(C)c1C(=O)O	36903557	DJAFNWRSVQALPK-UHFFFAOYSA-N	169.180	1.634	0	50	ADAA	in-vitro
CC(C)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1	43763708	VAAKKCPHYPOMFL-SFGNSQDASA-N	168.236	1.779	0	50	ADAA	
CC(C)Cn1nccc1C=O	72226663	REYVYCVUZQZAEQ-UHFFFAOYSA-N	152.197	1.352	0	50	ADAA	in-vitro
NCCCCOc1cccc(O)c1	74302322	OFHAFRPQYZHMGM-UHFFFAOYSA-N	181.235	1.510	0	50	ADAA	
Oc1cc2cn[nH]c2cc1Cl	96035908	AQGIELYLXHLYPI-UHFFFAOYSA-N	168.583	1.922	0	50	ADAA	in-vitro
O=[S@@](O)C1(C(F)(F)F)CC1	215867228	WFDXIKFZRBILFV-UHFFFAOYSA-N	174.143	1.303	0	50	ADAA	
C[C@H]1CCCCN1C[C@H]1CCCN1	228785641	PTXZNJRXJUNLBS-WDEREUQCSA-N	182.311	1.613	0	50	ADAA	in-vitro
C1CC2(C[C@]3(C1)CCNC3)OCCO2	238099260	WMNHMGRNIKAVRI-JTQLQIEISA-N	197.278	1.283	0	50	ADAA	
O=Cc1ccc(-n2ccnc2)cc1	158890	DCICUQFMCRPKHZ-UHFFFAOYSA-N	172.187	1.685	0	50	ADAA	in-vitro
CCC[C@H](C)C(=O)O	388071	OVBFMEVBMNZIBR-YFKPBYRVSA-N	116.160	1.507	0	50	ADAA	endogenous,in-man
Cc1nn(-c2ccccc2)c(N)c1N	439601	JSVCLRZBHIRDNZ-UHFFFAOYSA-N	188.234	1.345	0	50	ADAA	in-vitro
Cc1cnc(Cl)nc1N	2583509	ZCQWIJBRCXQUNP-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
CCOC(=O)c1ccc(C(=O)O)cc1	3200307	ADFVYWCDAKWKPH-UHFFFAOYSA-N	194.186	1.562	0	50	ADAA	in-vitro
N[C@H](CC(=O)O)c1ccccc1F	3884149	RSCLTSJQAQBNCE-MRVPVSSYSA-N	183.182	1.300	0	50	ADAA	in-vitro
COC(=O)C[C@H](N)c1ccccc1F	4298873	SUVMVUFJILWDSU-VIFPVBQESA-N	197.209	1.389	0	50	ADAA	biogenic,in-vitro
CNCCCc1nc2ccccc2[nH]1	4992656	VMZCBGQDEWCDBV-UHFFFAOYSA-N	189.262	1.715	0	50	ADAA	
COC[C@H](C)N[C@H]1CCSC1	4996409	KTZJJEXSRMYNJO-YUMQZZPRSA-N	175.297	1.116	0	50	ADAA	
NCC1=CCCCC1	5133568	AYQJCDBGGILQIZ-UHFFFAOYSA-N	111.188	1.446	0	50	ADAA	in-vitro
CC[C@@H](CO)NCc1ccsc1	7524984	DYSPYWBKPREQBV-VIFPVBQESA-N	185.292	1.609	0	50	ADAA	in-vitro
CC[C@H](CO)C[C@@H](CC)CO	12418806	OJRJDENLRJHEJO-DTORHVGOSA-N	160.257	1.414	0	50	ADAA	in-vitro
c1ccc(CC2CNC2)cc1	12505372	AKUVRZKNLXYTJX-UHFFFAOYSA-N	147.221	1.449	0	50	ADAA	in-vitro
CNc1ccc(Cl)cc1CO	15021380	PGGLZXOZUUVRJO-UHFFFAOYSA-N	171.627	1.874	0	50	ADAA	in-vitro
COc1nccc2cc[nH]c12	16123727	RHEGHTSBMVYYAM-UHFFFAOYSA-N	148.165	1.572	0	50	ADAA	in-vitro
C[C@@H](C(=O)O)c1ccc(C=O)cc1	22059666	IAXYHYOWEQQFMC-SSDOTTSWSA-N	178.187	1.687	0	50	ADAA	in-vitro
NNc1ccc(Cl)nc1	22200171	XHEJLXPUJJYRBJ-UHFFFAOYSA-N	143.577	1.021	0	50	ADAA	in-vitro
Cc1nc(Cl)ncc1C(=O)O	38949623	DSEHPQBQVDLHSK-UHFFFAOYSA-N	172.571	1.137	0	50	ADAA	in-vitro
NC[C@@H]1C[C@H]2C=C[C@H]1C21CC1	100302260	UOFXCPIGEWFBTF-DJLDLDEBSA-N	149.237	1.547	0	50	ADAA	
C=Cc1cnc(C)nc1	114873143	CAXDVRWCYBTEPM-UHFFFAOYSA-N	120.155	1.428	0	50	ADAA	
CCCC[C@H](CC)[C@H]1NC(=O)NC1=O	238208967	PYBXKONSLVMNPE-JGVFFNPUSA-N	198.266	1.411	0	50	ADAA	
COC(=O)c1cncnc1C(C)(C)C	259822042	MYEVPOOMDBWPHI-UHFFFAOYSA-N	194.234	1.561	0	50	ADAA	
COC(=O)c1cn(C(F)F)c(C)n1	1857783944	SXFKWFNNSKGWGK-UHFFFAOYSA-N	190.149	1.373	0	50	ADAA	
C[C@@H](N)c1nc2ccccc2[nH]1	65087	NXSULSSADMIWQD-ZCFIWIBFSA-N	161.208	1.583	0	50	ADAA	in-vitro
Oc1ccc(-c2csnn2)cc1	154093	WZYGGUZFRLVCJT-UHFFFAOYSA-N	178.216	1.911	0	50	ADAA	in-vitro
C[C@H](O)c1cccnc1	393774	QMDUEBURHKSKDG-LURJTMIESA-N	123.155	1.135	0	50	ADAA	in-vitro
CN(C)CC[C@H](N)c1ccccc1	2538808	HSZKVKCMQAORSG-NSHDSACASA-N	178.279	1.638	0	50	ADAA	in-vitro
OC[C@@H]1O[C@H]1c1ccccc1	2539402	PVALSANGMFRTQM-IUCAKERBSA-N	150.177	1.119	0	50	ADAA	
COC(=O)CC(=O)Cc1ccccc1	2574181	DTMSEOVTDVSPDO-UHFFFAOYSA-N	192.214	1.361	0	50	ADAA	in-vitro
COc1ccc(Cl)cc1C(N)=O	2584151	FZOOOJPISNODNI-UHFFFAOYSA-N	185.610	1.448	0	50	ADAA	in-vitro
C[C@H]1C=C[C@@H](C)[C@@H](C(=O)O)[C@H]1C(=O)O	4566529	CSNFONFXEJPFQA-KVFPUHGPSA-N	198.218	1.230	0	50	ADAA	
CCC[C@@H](CCCO)C(=O)O	5838789	ZIWBCJXKYKOLJK-ZETCQYMHSA-N	160.213	1.260	0	50	ADAA	endogenous,world
NC[C@H](CC(=O)O)c1ccc(F)cc1	6093177	QWHXHLDNSXLAPX-QMMMGPOBSA-N	197.209	1.343	0	50	ADAA	in-vivo
CC(=O)CN1CCC[C@@H](C)C1	19091915	AIGVNAXQRMSJGZ-MRVPVSSYSA-N	155.241	1.307	0	50	ADAA	in-vitro
CC1CCC(N2CCNCC2)CC1	22924962	JSPCWYQQBFGMBJ-UHFFFAOYSA-N	182.311	1.470	0	50	ADAA	in-vitro
O=C(NC1CC1)c1ccc(F)cc1F	23119839	MHJLCNOIJCAXLT-UHFFFAOYSA-N	197.184	1.857	0	50	ADAA	
O=C1Nc2ccccc2C12CC2	32005868	LBBWIBWOPGDMAJ-UHFFFAOYSA-N	159.188	1.670	0	50	ADAA	
COc1ccc(F)c(O)c1	34227267	KGCLSTPUECTXNO-UHFFFAOYSA-N	142.129	1.540	0	50	ADAA	in-vitro
NC1(c2cc(F)ccc2F)CC1	42383694	XFKFEVCSHCTSQX-UHFFFAOYSA-N	169.174	1.913	0	50	ADAA	
CCOC(=O)c1ncoc1C	43304213	JJBNOPBTDKFKLT-UHFFFAOYSA-N	155.153	1.160	0	50	ADAA	in-vitro
N#CNCc1ccccc1Cl	52832100	YDLVNCALIGQANA-UHFFFAOYSA-N	166.611	1.911	0	50	ADAA	
C[C@H]1NC(=O)C[C@@H]1c1ccccc1	71773663	ZIZRQVWVGIHEIC-SCZZXKLOSA-N	175.231	1.679	0	50	ADAA	
COc1cc(C)c(C(=O)O)cn1	72222972	VWBCUYWPDAPXRV-UHFFFAOYSA-N	167.164	1.097	0	50	ADAA	in-vitro
Nc1c[nH]c2ccncc12	95929382	PVXULIOPYOMGME-UHFFFAOYSA-N	133.154	1.145	0	50	ADAA	in-vitro
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCOCC1	100419300	QTPSQJQJAOEZJA-SRVKXCTJSA-N	193.290	1.531	0	50	ADAA	
CC[C@@]12C[C@H]3C[C@H]1[C@H]2[C@H]3N	102722748	XUKBMPCBOBCRNY-ZTKNNBQKSA-N	137.226	1.380	0	50	ADAA	
O[C@]12CC[C@H]3C[C@@H](C[C@H]31)C2	229980458	VCEPCSVFFOPLEK-MAUMQABQSA-N	138.210	1.557	0	50	ADAA	
Cc1cc(C(=O)O)nn1C1CC1	259821445	UATWKBGWKGDQEG-UHFFFAOYSA-N	166.180	1.225	0	50	ADAA	
C[C@H]1CCN(CCCO)CC1(F)F	307481620	YEUKHCQCVOONGG-QMMMGPOBSA-N	193.237	1.346	0	50	ADAA	
CC(C)(C)OC(=O)[C@H](CN)C1CCC1	521398955	IBSKPQSPTSJCFL-SECBINFHSA-N	199.294	1.703	0	50	ADAA	
O=C1CCN[C@@H]2CCCC[C@@H]12	140739	VZTBFFGJFFYFRT-HTQZYQBOSA-N	153.225	1.108	0	50	ADAA	in-vitro
O=C(O)/C=C/c1ccccc1F	153566	IOUDZAFBPDDAMK-AATRIKPKSA-N	166.151	1.924	0	50	ADAA	in-vitro
O=C(O)/C=C/c1cccc(O)c1	155996	KKSDGJDHHZEWEP-SNAWJCMRSA-N	164.160	1.490	0	50	ADAA	endogenous,in-man
Nc1cccc(S)c1	388261	KFFUEVDMVNIOHA-UHFFFAOYSA-N	125.196	1.558	0	50	ADAA	in-vitro
CCOC(=O)CCN1CCCC1	1673551	MVPICKVDHDWCJQ-UHFFFAOYSA-N	171.240	1.035	0	50	ADAA	in-vitro
CC(C)C(=O)[C@H](O)C(C)C	2045960	SMYRRYXXNJLYLY-SSDOTTSWSA-N	144.214	1.228	0	50	ADAA	
O=C(O)C1CCC(F)(F)CC1	2510718	HYIUDFLDFSIXTR-UHFFFAOYSA-N	164.151	1.897	0	50	ADAA	in-vitro
NCc1ccc(Cl)c(F)c1	2512524	HSNPBYKCCNMQNA-UHFFFAOYSA-N	159.591	1.938	0	50	ADAA	in-vitro
O=C1Nc2cc(Cl)c(F)cc2C1=O	2548715	GHBWNCFDSGAFIT-UHFFFAOYSA-N	199.568	1.614	0	50	ADAA	
S=c1[nH]c2cccnc2[nH]1	4786354	ZLYRPVTXHARSPL-UHFFFAOYSA-N	151.194	1.620	0	50	ADAA	
Nc1ncnc2cccc(Cl)c12	5740884	KVMMCMXPOLUVRL-UHFFFAOYSA-N	179.610	1.865	0	50	ADAA	in-vitro
O=[S@](O)c1ccc(Cl)cc1	19864790	AOQYAMDZQAEDLO-UHFFFAOYSA-N	176.624	1.921	0	50	ADAA	in-vitro
CN[C@H](C)C(=O)c1ccc(C)cc1	22062039	YELGFTGWJGBAQU-SECBINFHSA-N	177.247	1.786	0	50	ADAA	world
CC(C)[C@](O)(C(=O)O)c1ccccc1	39203672	KWPNNDWNSLBFPU-LLVKDONJSA-N	194.230	1.615	0	50	ADAA	
O=Cc1c(Cl)ccc2nccn12	78494438	TUQXTHHENKSQDX-UHFFFAOYSA-N	180.594	1.800	0	50	ADAA	in-vitro
O=CO[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	105115365	OQWFGJSSTQRQQM-ORMBPQIASA-N	180.247	1.984	0	50	ADAA	
O=C1[C@H]2C[C@H]3C[C@@H]1C[C@@](O)(C3)C2	111919638	TZBDEVBNMSLVKT-RELAQEPUSA-N	166.220	1.127	0	50	ADAA	
C[C@H]1C(=O)Nc2ncnc(Cl)c21	117922619	FRTZJZDPQWFPAL-GSVOUGTGSA-N	183.598	1.186	0	50	ADAA	in-vitro
CC(C)(O)c1ccnc(Cl)c1	218252870	UJYCQEQOWVMVCW-UHFFFAOYSA-N	171.627	1.962	0	50	ADAA	
COc1ccnc2ccc(N)cc12	238386745	ZIFHCZKTROKMIO-UHFFFAOYSA-N	174.203	1.826	0	50	ADAA	
O[C@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12	257356375	HRWRJUVJOLBMST-BQHMLIOBSA-N	150.221	1.579	0	50	ADAA	
O=Cc1ccc(-n2cncn2)cc1	158900	TVEJNWMWDIXPAX-UHFFFAOYSA-N	173.175	1.080	0	50	ADAA	in-vitro
C/C=C/C=C/C(=O)OC	1665895	KWKVAGQCDSHWFK-VNKDHWASSA-N	126.155	1.292	0	50	ADAA	endogenous,in-man
c1cc(C2OCCO2)cs1	1763594	VOJKCZSSUHBMKS-UHFFFAOYSA-N	156.206	1.794	0	50	ADAA	in-vitro
C[C@@H](CO)Oc1ccccc1	2038043	LOJHHQNEBFCTQK-QMMMGPOBSA-N	152.193	1.446	0	50	ADAA	
Cc1ccc(Cn2nccc2N)s1	4206093	GPKHLDABWOXFTP-UHFFFAOYSA-N	193.275	1.884	0	50	ADAA	in-vitro
Cc1c(O)ccc(C=O)c1O	4831000	AOPMHYFEQDBXPZ-UHFFFAOYSA-N	152.149	1.219	0	50	ADAA	
CN1C[C@@H](N(C)C)CCC/C=C\C1=O	4973122	QOWWLQWXJMZYGB-ZEBCKKTISA-N	196.294	1.115	0	50	ADAA	
O=C(c1ccccc1)[C@H]1CCCN1	11630640	JNMOJXSLHIDBDW-SNVBAGLBSA-N	175.231	1.621	0	50	ADAA	in-vitro
NC(=S)Nc1ccc2cn[nH]c2c1	13598839	ZEZWIBRGVUVPJD-UHFFFAOYSA-N	192.247	1.218	0	50	ADAA	in-vitro
CNCc1cc(-c2ccccc2)[nH]n1	14807380	DZKXCPRBGCYVCH-UHFFFAOYSA-N	187.246	1.796	0	50	ADAA	in-vitro
Nc1cc(Cl)cc(C(=O)O)c1	14985992	ATFAXWNNFCBZNY-UHFFFAOYSA-N	171.583	1.620	0	50	ADAA	in-vitro
CC1(C)Cc2cc(CN)ccc2O1	19087624	TVVYGQVELAATAQ-UHFFFAOYSA-N	177.247	1.859	0	50	ADAA	in-vitro
Cc1ccnc([C@@H]2CCCNC2)n1	19686162	PBNGEIURBHPMNA-SECBINFHSA-N	177.251	1.252	0	50	ADAA	
CN(C)c1cc(Cl)ccn1	21990783	KYBFYCQUKSEXOL-UHFFFAOYSA-N	156.616	1.801	0	50	ADAA	in-vitro
COC(=O)C(=O)/C=C/c1ccccc1	33844892	ZWDYRZGSCHGREX-BQYQJAHWSA-N	190.198	1.442	0	50	ADAA	in-vitro
O=C1CCC[C@]12CCCO2	39017166	XKWJYHWZACPOAU-QMMMGPOBSA-N	140.182	1.289	0	50	ADAA	
O[C@]1(C(F)(F)F)CCCNCC1	62716637	IPDHAFJZFXZXST-ZCFIWIBFSA-N	183.173	1.053	0	50	ADAA	in-vitro
CCOC(=O)C1(C)CCC(=O)CC1	72233092	GYDKHYAZKCAMAS-UHFFFAOYSA-N	184.235	1.699	0	50	ADAA	in-vitro
COc1ccc(OC)c(OC)c1O	75576405	BSLBPEFKIZVHGV-UHFFFAOYSA-N	184.191	1.418	0	50	ADAA	
CNC(=O)c1ccc(O)cc1Cl	95724750	JGWJSILRGHOPRO-UHFFFAOYSA-N	185.610	1.405	0	50	ADAA	
O=C(O)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	100150421	VKCZTBCHTNDVEK-VWDOSNQTSA-N	152.193	1.363	0	50	ADAA	in-vitro
OCC1(c2ccc(Cl)cc2)COC1	148688670	DMLAWQFBDDLLQI-UHFFFAOYSA-N	198.649	1.600	0	50	ADAA	in-vitro
CCCCCNc1ncc(C=O)cn1	585118145	DLVDQBKZNJZLAU-UHFFFAOYSA-N	193.250	1.891	0	50	ADAA	
NC(=O)CSCC1=CCCC1	592354365	ZVPVHVASFXZRFM-UHFFFAOYSA-N	171.265	1.315	0	50	ADAA	
CC[C@H](C)c1nnc2n1CCOC2	656401052	UJFUZYPHMQKDIG-ZETCQYMHSA-N	181.239	1.322	0	50	ADAA	
Cn1ncc2c1CC[C@H](C(F)F)N2	1775956653	VCYPUNHQAQDZMF-RXMQYKEDSA-N	187.193	1.412	0	50	ADAA	
CN1C(=O)CC[C@@]1(O)c1ccccc1	209051	YISVUHTYBANBBQ-LLVKDONJSA-N	191.230	1.084	0	50	ADAA	
C/C=C/C(OC(C)=O)OC(C)=O	405275	YSKRCULMSHXOLA-SNAWJCMRSA-N	172.180	1.015	0	50	ADAA	
COc1ccc(CO)c(OC)c1OC	406977	DGJVVEVPKPOLEV-UHFFFAOYSA-N	198.218	1.205	0	50	ADAA	in-vitro
OC[C@H](O)c1ccc(Cl)cc1	1593656	QIVMDIMEYSDOSD-QMMMGPOBSA-N	172.611	1.366	0	50	ADAA	
N[C@H]1C[C@@H]2CC[C@H]1C2	2534417	JEPPYVOSGKWVSJ-VQVTYTSYSA-N	111.188	1.134	0	50	ADAA	
CC(C)=CCCO	2539466	FKKLUOCEIANSFL-UHFFFAOYSA-N	100.161	1.335	0	50	ADAA	
COc1ccc2c(c1)[C@@H](N)CC2	2539952	VYGIPIBKCOYHFK-JTQLQIEISA-N	163.220	1.641	0	50	ADAA	in-vitro
COc1c(F)cc(C(=O)O)cc1F	2572866	YOWQTTYAQQPSHM-UHFFFAOYSA-N	188.129	1.672	0	50	ADAA	in-vitro
Nc1ccc2cccc(O)c2n1	4521140	UFVLIVCXTIGACT-UHFFFAOYSA-N	160.176	1.523	0	50	ADAA	in-vitro
CO[n+]1cccc2ccccc21	5356732	DHEAFFQHPYCHOO-UHFFFAOYSA-N	160.196	1.186	0	50	ADAA	
Cc1ccnc(C=O)c1Cl	8698244	WRNWASKGNIVGFK-UHFFFAOYSA-N	155.584	1.856	0	50	ADAA	
OCCNc1ccc(F)cc1	13517913	FFBNXQAXKXXLJT-UHFFFAOYSA-N	155.172	1.230	0	50	ADAA	in-vitro
OCc1cnc2[nH]ccc2c1Cl	14401146	XRAYGQBBYROBPT-UHFFFAOYSA-N	182.610	1.709	0	50	ADAA	in-vitro
Cc1nccn1-c1cc(Cl)ncn1	15021111	KTZYOMJEOTYZAX-UHFFFAOYSA-N	194.625	1.624	0	50	ADAA	
Fc1cc2cc[nH]c2cn1	18617571	GOWCYYDVGZXHSM-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	
NCc1coc(-c2ccc(F)cc2)n1	19723024	CGTLKOTUAWCRDT-UHFFFAOYSA-N	192.193	1.939	0	50	ADAA	in-vitro
FC(F)(F)c1cn2cccnc2n1	67172714	YRFWGJGDOXKNHY-UHFFFAOYSA-N	187.124	1.748	0	50	ADAA	in-vitro
O[C@H]1CCC(F)(F)C1	76570990	UXEMHKAZXAHULD-BYPYZUCNSA-N	122.114	1.167	0	50	ADAA	
CCOC(=O)[C@H]1CC[C@@H](O)CC1	100055775	BZKQJSLASWRDNE-ZKCHVHJHSA-N	172.224	1.101	0	50	ADAA	in-vitro
O=C1[C@H]2CCC[C@H]1CC2	111344492	ZNSPMMFWDZEWQR-BQBZGAKWSA-N	124.183	1.766	0	50	ADAA	
O=C(O)[C@@H]1CC[C@@H]2CNCC[C@@H]2C1	141445536	KPJAVGQAVWJRLL-IWSPIJDZSA-N	183.251	1.097	0	50	ADAA	
CC1(C)C(=O)Nc2nc(Cl)ccc21	147036369	WTLOWZMYUVXLOP-UHFFFAOYSA-N	196.637	1.965	0	50	ADAA	
O=CC1C[C@@H]2CC[C@H](C1)O2	202485982	VJGSCLSLLKZVLK-IEESLHIDSA-N	140.182	1.143	0	50	ADAA	
COC(=O)c1ncnc2[nH]cc(C)c12	230570150	OJKMQQAAAJJGLE-UHFFFAOYSA-N	191.190	1.053	0	50	ADAA	in-vitro
COC(=O)c1cc(O)c2cn[nH]c2c1	238386171	HRBVTRGPRJCTQO-UHFFFAOYSA-N	192.174	1.055	0	50	ADAA	
CC1=C[C@@H]2C(=O)N[C@H]2C=CC=CC1	254866395	HFUTVQMAIXIQOP-UWVGGRQHSA-N	175.231	1.563	0	50	ADAA	
Fc1cnc(N[C@@H]2CC[C@@H](F)C2)nc1	306622452	CUQSFYOJIQZEEY-HTRCEHHLSA-N	199.204	1.918	0	50	ADAA	
C[C@H]1C[C@H](Nc2ncccc2F)CO1	335441238	REVTZVXZXJYGIK-YUMQZZPRSA-N	196.225	1.810	0	50	ADAA	
Cc1nsc(N2C[C@H](C)[C@@H]2C)n1	408524738	YNGSXVIKAZZVHV-WDSKDSINSA-N	183.280	1.691	0	50	ADAA	
COc1ccc([C@H]2C[C@@H](N)C2)cc1	498036789	YMOHUPTWZGRJBX-AOOOYVTPSA-N	177.247	1.900	0	50	ADAA	
CC1([C@H]2CCCNC2)N=N1	1535539234	SPYCHZPFHOOCBX-LURJTMIESA-N	139.202	1.168	0	50	ADAA	
O=Cc1conc1C1CCC1	1536220395	FISUNCSYNCSNMD-UHFFFAOYSA-N	151.165	1.755	0	50	ADAA	
Cc1ccc2cccc(N)c2[n+]1C	1857525961	JWFYHEPNPZJMGM-UHFFFAOYSA-N	173.239	1.555	0	50	ADAA	
CC(C)(C)C1CC(N)(CO)C1	1857787140	JDOJCUMDNIVQEZ-UHFFFAOYSA-N	157.257	1.132	0	50	ADAA	
NC(=O)c1cc(Cl)ccc1N	152576	DNRVZOZGQHHDAT-UHFFFAOYSA-N	170.599	1.021	0	50	ADAA	in-vitro
Cc1ccc(N)c(N)c1C	152967	MHQULXYNBKWNDF-UHFFFAOYSA-N	136.198	1.468	0	50	ADAA	in-vitro
OCc1ccc(OC(F)F)cc1	160555	HSIDWXYUJAUALR-UHFFFAOYSA-N	174.146	1.780	0	50	ADAA	in-vitro
CC1C[C@H]2CC(C(=O)O)C[C@@H](C1)C2=O	346168	MVOOWHYJUOPORM-VGKQMMLZSA-N	196.246	1.712	0	50	ADAA	
COc1cc(OC)cc(OC)c1	388241	LKUDPHPHKOZXCD-UHFFFAOYSA-N	168.192	1.712	0	50	ADAA	biogenic,in-man
COc1ccccc1C[C@@H](C)O	407064	ROVATSABYKBNCG-MRVPVSSYSA-N	166.220	1.619	0	50	ADAA	in-vitro
c1cnsc1	1847600	ZLTPDFXIESTBQG-UHFFFAOYSA-N	85.131	1.143	0	50	ADAA	in-vitro
CCOC(=O)c1cc(C)c[nH]1	2556934	RWFKYBVNHRKZSN-UHFFFAOYSA-N	153.181	1.500	0	50	ADAA	in-vitro
NC(=O)c1c(F)ccc(Cl)c1F	2574996	TUTOELHQVJTZTO-UHFFFAOYSA-N	191.564	1.717	0	50	ADAA	in-vitro
c1ccc2c(c1)nnn2Cn1cccc1	5520949	PSSVYPCDGXKGRM-UHFFFAOYSA-N	198.229	1.739	0	50	ADAA	
COC(C)(C)[C@@H]1CCCN1	6661832	ZPGUMFCNPREQSF-ZETCQYMHSA-N	143.230	1.163	0	50	ADAA	in-vitro
CCn1ccc(C)n1	9426710	FSWUGFSHWYDKTO-UHFFFAOYSA-N	110.160	1.211	0	50	ADAA	in-vitro
Cn1ccc(-c2cccc(CN)c2)n1	12370660	IQTQCEKSCNRLFH-UHFFFAOYSA-N	187.246	1.546	0	50	ADAA	
O=C(O)c1cc2ccncc2cn1	26576239	REGNBBZZTQVCJU-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)Cc1ccccn1	34412131	QWIGLFXNZSUNPE-UHFFFAOYSA-N	193.246	1.966	0	50	ADAA	
CC(F)(F)Cl	45329281	BHNZEZWIUMJCGF-UHFFFAOYSA-N	100.495	1.838	0	50	ADAA	
C[C@@H]1CCNC1(C)C	51954791	JARCPRULXFKTBE-ZCFIWIBFSA-N	113.204	1.394	0	50	ADAA	in-vitro
COC(=O)c1ccc(C=O)cc1F	74937744	CFMGPKZYEUOERS-UHFFFAOYSA-N	182.150	1.425	0	50	ADAA	in-vitro
O=Cc1c(F)ccc(O)c1Cl	75926711	GSRXJDYHEMZYIQ-UHFFFAOYSA-N	174.558	1.997	0	50	ADAA	
Clc1cc(Br)cnn1	83428753	CTLXLNJWIQSHPZ-UHFFFAOYSA-N	193.431	1.893	0	50	ADAA	in-vitro
Nc1cc2cccc(C(=O)O)c2cn1	91692360	YOQGUWRTXNZYPP-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
CC1(C)[C@H]2C[C@@H](O)[C@@]1(C)CC2=O	143617598	ASKUROQIUGODMQ-SKWCMTHISA-N	168.236	1.373	0	50	ADAA	
O=C(O)CC[C@H]1CCCCNC1	144963409	BQPMVADLPWDNLY-MRVPVSSYSA-N	171.240	1.241	0	50	ADAA	
COC(=O)c1coc2ccncc12	196862627	AIGYOPRBYFBPDK-UHFFFAOYSA-N	177.159	1.614	0	50	ADAA	in-vitro
Cc1cc(C=O)c(F)cn1	238461789	GEKYVIHYAGDXNV-UHFFFAOYSA-N	139.129	1.342	0	50	ADAA	
C[C@@]1(C(F)(F)F)CCCNC1	258565338	QXXGUHJGQNGOJJ-ZCFIWIBFSA-N	167.174	1.938	0	50	ADAA	
C1C[C@@H]2O[C@@H]2CC[C@@H]2C[C@H]12	536949679	JXZWFEFBDGBUGO-SPJNRGJMSA-N	138.210	1.964	0	50	ADAA	
COc1ccc2c(ccn2C)n1	536952795	GSHLVCGFNREYQV-UHFFFAOYSA-N	162.192	1.582	0	50	ADAA	
O=C(O)Cc1ccc(Cl)cc1	156077	CDPKJZJVTHSESZ-UHFFFAOYSA-N	170.595	1.967	0	50	ADAA	in-vitro
Cc1cc(=S)[nH]c(S)n1	330473	CQOAJLIZQSKDFC-UHFFFAOYSA-N	158.251	1.736	0	50	ADAA	
COc1cccc(O)c1	389516	ASHGTJPOSUFTGB-UHFFFAOYSA-N	124.139	1.401	0	50	ADAA	biogenic,in-vitro
CCc1cc2c(NN)ncnc2s1	552074	BNTVYPPAVREZHM-UHFFFAOYSA-N	194.263	1.539	0	50	ADAA	in-vitro
CCCCNC(=O)C(F)(F)F	1723310	BIBAVAVHXLGIBU-UHFFFAOYSA-N	169.146	1.465	0	50	ADAA	
CCOc1cc(C(=O)O)ccc1OC	2565004	DMSAIFTWQMXOBE-UHFFFAOYSA-N	196.202	1.792	0	50	ADAA	in-vitro
Cc1cccc2c1CCNC2=O	3803136	RLLZPXDJYADIEU-UHFFFAOYSA-N	161.204	1.281	0	50	ADAA	in-vivo
C1CNC[C@@H](CN2CCCC2)C1	4312796	DJMGCHHOJIKYCP-JTQLQIEISA-N	168.284	1.082	0	50	ADAA	in-vitro
CC1(C)CCCNC1	4992570	CDODDZJCEADUQQ-UHFFFAOYSA-N	113.204	1.396	0	50	ADAA	in-vitro
CCC(=O)Nc1cccc(C(=O)O)c1	7260694	YTGHXTTUKCSBJM-UHFFFAOYSA-N	193.202	1.733	0	50	ADAA	in-vitro
COC(=O)CCn1nc(C)cc1C	9189805	QFALMQGMKGACLP-UHFFFAOYSA-N	182.223	1.063	0	50	ADAA	
C[C@@H]1Oc2cc(N)ccc2N(C)C1=O	11757333	OIQGECPSMWFOCC-LURJTMIESA-N	192.218	1.013	0	50	ADAA	in-vitro
CC[C@@H](CCO)c1ccncc1	15782031	GNQFIXWNZBRNRI-VIFPVBQESA-N	165.236	1.958	0	50	ADAA	
CCN[C@H](CO)c1ccccc1	20216405	TWZJJFDOOZXNRO-SNVBAGLBSA-N	165.236	1.330	0	50	ADAA	in-vitro
NCc1cccc2ccncc12	20438626	RTKXRSRADBUSHY-UHFFFAOYSA-N	158.204	1.694	0	50	ADAA	in-vitro
NCc1ccnc2[nH]ccc12	20446147	KPNRVZRVBULYGJ-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CCOC(=O)[C@H]1CC[C@H](C)C1=O	32219664	RYLWOWNENNPXNW-BQBZGAKWSA-N	170.208	1.165	0	50	ADAA	
CCCCOC(=O)[C@@H](O)CC	34851365	YFFBWGUXPFAXRS-ZETCQYMHSA-N	160.213	1.101	0	50	ADAA	
Cc1cc2[nH]ncc2cc1O	37594156	NTOBXXNRFCWTAH-UHFFFAOYSA-N	148.165	1.577	0	50	ADAA	in-vitro
CC(=O)c1c[nH]c2cccnc12	38234076	YDIDFHMKZOAPOL-UHFFFAOYSA-N	160.176	1.766	0	50	ADAA	in-vitro
CC(=O)CC[C@@H]1CCC(=O)C1	43198784	CIKTZEPQXJOEOS-MRVPVSSYSA-N	154.209	1.725	0	50	ADAA	
CCOC(=O)c1ccc(O)c(NC)c1	45930438	APNLZXKQBORIJV-UHFFFAOYSA-N	195.218	1.611	0	50	ADAA	
Nc1nc2cc(F)cc(F)c2o1	52066066	DKLIYRFJKVUBEI-UHFFFAOYSA-N	170.118	1.688	0	50	ADAA	
NC1(c2cccs2)CC1	52902404	VEOLNRLGRHDDCI-UHFFFAOYSA-N	139.223	1.696	0	50	ADAA	in-vitro
CO[C@H](C[S@@](C)=O)c1ccccn1	95918172	LHQWQVOBDSXFJX-RNCFNFMXSA-N	199.275	1.148	0	50	ADAA	
C[Si](C)(C)CCN	169919280	NIBXVTMWHMMKGV-UHFFFAOYSA-N	117.268	1.283	0	50	ADAA	in-vitro
C[C@@]1(C(=O)O)CC(C(F)(F)F)=NO1	235400870	DDFMMMCAXOSEAT-YFKPBYRVSA-N	197.112	1.168	0	50	ADAA	
CCC[C@@H]1C[C@H]([C@H](C)O)OC1=O	253413458	UVESOUCOCXAJEF-XLPZGREQSA-N	172.224	1.099	0	50	ADAA	biogenic
O=C(O)c1ccc(N2CCC2)cc1	306284918	TUFSMULVFRCJEX-UHFFFAOYSA-N	177.203	1.595	0	50	ADAA	
FC[C@@H]1CCCN1c1ncccn1	307657315	AYTUPGMHXSASFZ-QMMMGPOBSA-N	181.214	1.415	0	50	ADAA	
OC1=COc2ncc(Cl)cc2N1	585672411	PFNVCUNQNMGBFM-UHFFFAOYSA-N	184.582	1.896	0	50	ADAA	
CC[C@@]1(C(=O)OC)O[C@]1(C)C(C)C	669384243	QQVBRYRZSQHXQC-ZJUUUORDSA-N	186.251	1.753	0	50	ADAA	
O=C(O)[C@@H]1C[C@H]1c1ccccc1	270485	AHDDRJBFJBDEPW-DTWKUNHWSA-N	162.188	1.875	0	50	ADAA	in-vitro
Cc1cccc(N(C)N)c1	348852	ABANUKHECQXXRH-UHFFFAOYSA-N	136.198	1.305	0	50	ADAA	in-vitro
O=Cc1cccc(-c2cnccn2)c1	2585758	CLHDOSZCXSKSSD-UHFFFAOYSA-N	184.198	1.956	0	50	ADAA	in-vitro
Brc1cncs1	4198797	DWUPYMSVAPQXMS-UHFFFAOYSA-N	164.027	1.906	0	50	ADAA	in-vitro
c1ccc(N[C@@H]2CCCNC2)cc1	4202643	JQDNZFYQBNCCRO-LLVKDONJSA-N	176.263	1.851	0	50	ADAA	in-vitro
COC(=O)Cc1ccc(O)c(OC)c1	5732743	JJJSFAGPWHEUBT-UHFFFAOYSA-N	196.202	1.116	0	50	ADAA	
NC(=O)Cc1ccc(Cl)cc1	5768477	BFYGROHYLCZLGS-UHFFFAOYSA-N	169.611	1.368	0	50	ADAA	in-vitro
Cc1c(N)cccc1C(=O)N(C)C	8703637	GOSIRQMOIMXAQS-UHFFFAOYSA-N	178.235	1.279	0	50	ADAA	
Oc1nccc(C(F)(F)F)n1	12360665	WCEBFEVZTGLOHC-UHFFFAOYSA-N	164.086	1.201	0	50	ADAA	in-vitro
CN1CCN(c2cccc(N)c2)CC1	12370211	RJGHJWKQCJAJEP-UHFFFAOYSA-N	191.278	1.021	0	50	ADAA	in-vitro
CC(=O)OCc1ccc(C(=O)O)o1	14490203	VEHIMKWMEKVUMD-UHFFFAOYSA-N	184.147	1.041	0	50	ADAA	biogenic,in-vitro
NCC[C@H]1CNc2ccccc21	27518979	ZIMNJHFFARFXNK-QMMMGPOBSA-N	162.236	1.545	0	50	ADAA	
CCOC(=O)c1ccc(N)cc1F	34479810	NNMJPCUZFNRTEG-UHFFFAOYSA-N	183.182	1.585	0	50	ADAA	in-vitro
Fc1cc(Cl)cn2cnnc12	38536949	MPWOTLGGVKVFFF-UHFFFAOYSA-N	171.562	1.522	0	50	ADAA	in-vitro
Clc1cc2ccccn2n1	39201195	FLRVWEZCIVDUPC-UHFFFAOYSA-N	152.584	1.988	0	50	ADAA	in-vitro
CC(C)[C@@](O)(C(=O)O)c1ccccc1	39203673	KWPNNDWNSLBFPU-NSHDSACASA-N	194.230	1.615	0	50	ADAA	
CC(C)(C)NCCNC1CC1	39712275	JTFXZMAKBGEJNY-UHFFFAOYSA-N	156.273	1.127	0	50	ADAA	
O=C(O)c1ccc2n[nH]cc2c1F	43220567	CLNSDURQQKBHKP-UHFFFAOYSA-N	180.138	1.400	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CCCN1CC	44075917	CUDOPASYFARLIF-QMMMGPOBSA-N	171.240	1.034	0	50	ADAA	in-vitro
CC1(C)CCCc2c1n[nH]c2C(=O)O	86848288	VVFDQKPLRONEPI-UHFFFAOYSA-N	194.234	1.722	0	50	ADAA	
Cc1sc(Cl)nc1C=O	95930443	VVDBHPQFMSDLEK-UHFFFAOYSA-N	161.613	1.917	0	50	ADAA	
CC(=O)O[C@@H]1CCC=C1O	101174954	SHJQJHMTTPISFD-SSDOTTSWSA-N	142.154	1.154	0	50	ADAA	
C[C@@H](CO)C1CCOCC1	116532089	UHPCGDMDBFXQQY-ZETCQYMHSA-N	144.214	1.041	0	50	ADAA	
CCS(=N)(=O)CC	118544358	APAXYIMCLKHPKO-UHFFFAOYSA-N	121.205	1.073	0	50	ADAA	in-vitro
C[C@@H]1CCC[C@H]([C@@H](CN)CC(=O)O)C1	227350897	IOSWYBHTPCSHBU-KXUCPTDWSA-N	199.294	1.862	0	50	ADAA	
N[C@H]1CC[C@@H](c2ncc[nH]2)CC1	238693903	DJYYTFMSLFGZJS-ZKCHVHJHSA-N	165.240	1.395	0	50	ADAA	
CC(C)[C@@H](N)[C@@]1(O)CCC[C@@H](C)C1	958527638	CJKUHRDYKRVJNE-GMTAPVOTSA-N	185.311	1.911	0	50	ADAA	
C1CC[C@@H]2COCO[C@H]2C1	397831	HCKOFNAZWWTBQN-SFYZADRCSA-N	142.198	1.550	0	50	ADAA	
COc1ccccc1C[C@H](C)O	407063	ROVATSABYKBNCG-QMMMGPOBSA-N	166.220	1.619	0	50	ADAA	in-vitro
O[C@@H]1c2ccccc2N=C2CCCN21	488402	RDWJAMWCGSWTQS-LLVKDONJSA-N	188.230	1.817	0	50	ADAA	biogenic
Cc1ccc(CO)c(N)c1	1595513	OPXLRSYFDTULBU-UHFFFAOYSA-N	137.182	1.070	0	50	ADAA	in-vitro
COCCc1cccc(C)n1	1640037	ZKQBRFRQZNYNQI-UHFFFAOYSA-N	151.209	1.579	0	50	ADAA	in-vitro
Fc1cnc(F)c(F)c1	2585569	JKVOXNTXYMXDHN-UHFFFAOYSA-N	133.072	1.499	0	50	ADAA	in-vitro
Cc1cc(-c2ccccn2)n[nH]1	3852202	KFJQEHNCMPSEJG-UHFFFAOYSA-N	159.192	1.780	0	50	ADAA	
O=C(O)[C@@H]1CCN1Cc1ccccc1	3880916	WHUOCTPLGJOLFL-JTQLQIEISA-N	191.230	1.346	0	50	ADAA	in-vitro
CCCCCN1C[C@@H](C(=O)O)CC1=O	4235134	FAWVVALMVHIUFV-QMMMGPOBSA-N	199.250	1.110	0	50	ADAA	in-vitro
CC(C)n1cccc1C=O	4476162	UOQYIUGOKYHBSM-UHFFFAOYSA-N	137.182	1.882	0	50	ADAA	in-vitro
OC[C@H]1CC=CCC1	4521852	VEIYJWQZNGASMA-ZETCQYMHSA-N	112.172	1.335	0	50	ADAA	in-vitro
COC(=O)c1ccc(OC)cc1F	12919184	ZWXVPCDIGBXITB-UHFFFAOYSA-N	184.166	1.621	0	50	ADAA	in-vitro
On1ccccc1=S	13524343	YBBJKCMMCRQZMA-UHFFFAOYSA-N	127.168	1.455	0	50	ADAA	in-man
CCCS(=O)(=O)c1ccccc1N	16123534	DEQVKVCODPHASQ-UHFFFAOYSA-N	199.275	1.453	0	50	ADAA	
Cc1cc2ccccc2[nH]c1=O	16343284	POYSUXIHCXBJPN-UHFFFAOYSA-N	159.188	1.837	0	50	ADAA	in-vitro
CCc1nccn1C[C@@H](C)C(=O)O	19735661	VSOYDRTXHAMVGH-SSDOTTSWSA-N	182.223	1.166	0	50	ADAA	
COC(=O)[C@H](N)c1ccccc1Cl	21982882	UTWOZNRDJNWTPS-MRVPVSSYSA-N	199.637	1.513	0	50	ADAA	in-vitro
C=C=C(C)C(=O)OCC	34621569	QFTBEYHBIFWGHJ-UHFFFAOYSA-N	126.155	1.281	0	50	ADAA	
NC12CC(c3ccccc3)(C1)C2	38338413	YCBHYVJNMCHXQG-UHFFFAOYSA-N	159.232	1.819	0	50	ADAA	in-vitro
Nc1nc2ccsc2s1	39224058	LSMRPDKQKVTVNE-UHFFFAOYSA-N	156.235	1.940	0	50	ADAA	in-vitro
O=C(O)c1cc2c(cc1O)CCCC2	39947438	WFOLEQGOHRSJHA-UHFFFAOYSA-N	192.214	1.969	0	50	ADAA	in-vitro
OCc1scnc1Br	40448650	RDCLVZNNBVGGFW-UHFFFAOYSA-N	194.053	1.398	0	50	ADAA	in-vitro
NCc1cccc2[nH]cnc12	40448714	HNANBZSSHVTMEU-UHFFFAOYSA-N	147.181	1.022	0	50	ADAA	in-vitro
CC(C)(C)OC(=O)c1cc(N)ccn1	95708212	VHKYHZODAGUQJD-UHFFFAOYSA-N	194.234	1.619	0	50	ADAA	in-vitro
Cn1cc(C(F)(F)F)cn1	97757745	NPLKYHVPFFORGG-UHFFFAOYSA-N	150.103	1.439	0	50	ADAA	in-vitro
CC(C)C(=O)CC(=O)C(F)(F)F	100041423	LOTZGJDCTDDVCS-UHFFFAOYSA-N	182.141	1.733	0	50	ADAA	in-vitro
O=C(O)C1CCC2(CCCO2)CC1	112957871	GEORDVAFKOMDCW-UHFFFAOYSA-N	184.235	1.810	0	50	ADAA	
Cc1ccc(F)c([S@@](=O)O)c1	162610305	BKICHJXEOPFSOK-UHFFFAOYSA-N	174.196	1.715	0	50	ADAA	
O=C1COC[C@H]1c1ccccc1	165047442	FIIIECQDPFHWKL-VIFPVBQESA-N	162.188	1.370	0	50	ADAA	in-vitro
N[C@@H]1CCOC12CCCCC2	258627479	XGBIMJZTYGFCRR-MRVPVSSYSA-N	155.241	1.437	0	50	ADAA	
CC1(C)Nc2ccccc2[C@@H]1N	584879954	CMXNRAIUVUWZLZ-VIFPVBQESA-N	162.236	1.891	0	50	ADAA	
CNCC12CCC(CC1)C2	642872921	IYKBGDCLOWVCKJ-UHFFFAOYSA-N	139.242	1.786	0	50	ADAA	
COc1ccc([C@@H](N)CC(=O)O)cc1	50501	NYTANCDDCQVQHG-VIFPVBQESA-N	195.218	1.170	0	50	ADAA	biogenic,in-vitro
Cc1cc2c(ccc3nonc32)nn1	87047	BPXOLPGZIZVZCT-UHFFFAOYSA-N	186.174	1.474	0	50	ADAA	
Cc1ccc(NC(N)=O)cc1C	394977	GPHGNFGNYRBWAM-UHFFFAOYSA-N	164.208	1.794	0	50	ADAA	in-vitro
OC[C@H](O)CSc1ccccc1	396254	ANJROQCDRGDKMV-QMMMGPOBSA-N	184.260	1.132	0	50	ADAA	
Fc1c(F)c(F)c2[nH]nnc2c1F	1040419	DQGMLVOXCVGHIM-UHFFFAOYSA-N	191.087	1.514	0	50	ADAA	
O=S(=O)(O)c1nc2ccccc2o1	1896412	ZZMLJFHHPQXEQR-UHFFFAOYSA-N	199.187	1.075	0	50	ADAA	
COc1ccc2c(c1)CC[C@H](N)C2	2038193	WASIYUSITZITPW-JTQLQIEISA-N	177.247	1.511	0	50	ADAA	in-vitro
CCOP(=O)(CO)OCC	2560501	RWIGWWBLTJLKMK-UHFFFAOYSA-N	168.129	1.202	0	50	ADAA	in-vitro
COC(=O)c1[nH]c(C)c(C=O)c1C	4343023	GQONSFBVZIROQL-UHFFFAOYSA-N	181.191	1.231	0	50	ADAA	
Nc1ccc2[nH]c(=O)sc2c1	4999818	CLYCLRFHPKKUBR-UHFFFAOYSA-N	166.205	1.172	0	50	ADAA	in-vitro
CNC1CC(C)(C)NC(C)(C)C1	12384379	GMIARZNQLSJFCP-UHFFFAOYSA-N	170.300	1.515	0	50	ADAA	in-vitro
Cc1ccc2n[nH]c(C=O)c2c1	14983526	YANNNIQPHXCXGE-UHFFFAOYSA-N	160.176	1.684	0	50	ADAA	in-vitro
Nc1cccc(Cl)n1	19735874	OBYJTLDIQBWBHM-UHFFFAOYSA-N	128.562	1.317	0	50	ADAA	
C1CCC(CN2CCNCC2)C1	19823283	HDSJFNAPZZCQAT-UHFFFAOYSA-N	168.284	1.082	0	50	ADAA	in-vitro
Cc1ccc2c(c1)CCC(=O)N2	26479534	DKNXPCXIGGIJNY-UHFFFAOYSA-N	161.204	1.880	0	50	ADAA	
Cc1nc2c([nH]1)CCCC2	39434711	XMLUAPAWXDNVTM-UHFFFAOYSA-N	136.198	1.597	0	50	ADAA	
O=Cc1ccc(Br)[nH]1	75564047	YLPGXCJTAOMPRZ-UHFFFAOYSA-N	173.997	1.590	0	50	ADAA	
O=Cc1nccnc1C(F)(F)F	95932923	JSRSQMKEQWBMMV-UHFFFAOYSA-N	176.097	1.308	0	50	ADAA	
COC(=O)c1cccc(C(=O)O)c1C	113236245	LAQCPLGCJVTATD-UHFFFAOYSA-N	194.186	1.480	0	50	ADAA	
Cc1cncc(NC(=O)C(C)(C)N)c1	226400152	GNAUBJXGYSKORB-UHFFFAOYSA-N	193.250	1.066	0	50	ADAA	
COC(=O)N1[C@@H]2C[C@H]2[C@H]2C=C[C@H]21	254579317	RNMLTQCJZJSPON-ULAWRXDQSA-N	165.192	1.012	0	50	ADAA	
C=CC(=O)N1CC[C@H]2CSC[C@@H]2C1	1336681990	OQQMKXJQRIAINE-IUCAKERBSA-N	197.303	1.384	0	50	ADAA	
C[C@H](N)c1snnc1C1CC1	1875349653	HPCJYOOVCZAJOS-BYPYZUCNSA-N	169.253	1.435	0	50	ADAA	
OCCc1c[nH]c2ccccc12	3252	MBBOMCVGYCRMEA-UHFFFAOYSA-N	161.204	1.703	0	50	ADAA	endogenous,in-man
O=C1CSc2ccccc2N1	50222	GTFMIJNXNMDHAB-UHFFFAOYSA-N	165.217	1.731	0	50	ADAA	in-vitro
COC(=O)c1ccc(Cl)cc1N	152841	YPSSCICDVDOEAI-UHFFFAOYSA-N	185.610	1.709	0	50	ADAA	in-vitro
CC1(N)CCC(C(C)(C)N)CC1	155179	KOGSPLLRMRSADR-UHFFFAOYSA-N	170.300	1.631	0	50	ADAA	
C=CS(=O)(=O)c1ccc(C)cc1	165285	VZQFRPMWVXCURA-UHFFFAOYSA-N	182.244	1.912	0	50	ADAA	
COc1ccc(CC(C)=O)cc1OC	1747252	UMYZWICEDUEWIM-UHFFFAOYSA-N	194.230	1.835	0	50	ADAA	in-vitro
COc1ccc(C(=O)O)c(C(=O)O)c1	1995125	JKZSIEDAEHZAHQ-UHFFFAOYSA-N	196.158	1.092	0	50	ADAA	in-vitro
CCCC[C@@H](N)CC	2012019	SRMHHEPXZLWKOK-ZETCQYMHSA-N	115.220	1.914	0	50	ADAA	
C=Cc1cccnc1	2039882	DPZYLEIWHTWHCU-UHFFFAOYSA-N	105.140	1.725	0	50	ADAA	in-vitro
CCCCOC(=O)C(C)C	2041165	JSLCOZYBKYHZNL-UHFFFAOYSA-N	144.214	1.986	0	50	ADAA	endogenous,in-man
Cc1ccccc1-c1n[nH]c(N)n1	2490423	JTVXXFOZWWQLPB-UHFFFAOYSA-N	174.207	1.362	0	50	ADAA	in-vitro
O=C(O)c1cc(-c2ccccn2)n[nH]1	2544993	SJBWHTBPIJXUFP-UHFFFAOYSA-N	189.174	1.170	0	50	ADAA	in-vitro
NCc1cnc2ccccc2n1	2548432	BVAQGRPUYKZUDD-UHFFFAOYSA-N	159.192	1.089	0	50	ADAA	
O=S1(=O)CCc2ccccc2C1	2578744	BITDJSNZRJVSCJ-UHFFFAOYSA-N	182.244	1.158	0	50	ADAA	
CCCNCc1ccccn1	6869113	OXWGLVVRVXFLHN-UHFFFAOYSA-N	150.225	1.581	0	50	ADAA	in-vitro
COc1cccc2c1OC[C@@H]2N	8699635	VXCOSBXVTCJRSD-ZETCQYMHSA-N	165.192	1.087	0	50	ADAA	in-vitro
O=C1CCC(F)(F)CC1	12359140	NYYSPVRERVXMLJ-UHFFFAOYSA-N	134.125	1.765	0	50	ADAA	
c1ccc2c(c1)nc1n2CCN1	13126702	DSOYHAWYIJNVGK-UHFFFAOYSA-N	159.192	1.462	0	50	ADAA	in-vitro
COCC1(CN)CCCC1	19092313	KUCCWLVYHNDZCV-UHFFFAOYSA-N	143.230	1.152	0	50	ADAA	in-vitro
Oc1cc(O)cc(Br)c1	32226354	HYHHGFFTWSYNMV-UHFFFAOYSA-N	189.008	1.860	0	50	ADAA	in-vitro
C[C@H]1NCC[C@@]1(O)c1ccccc1	33610591	KYSHNBSPVIORLR-KOLCDFICSA-N	177.247	1.256	0	50	ADAA	
NCc1cccc2c1OC(F)(F)O2	36404589	LZUWIFLVQKZUOO-UHFFFAOYSA-N	187.145	1.467	0	50	ADAA	in-vitro
Cc1ccc(Cc2nnc(N)o2)cc1	36657552	ZTXKJBOGRBCZLO-UHFFFAOYSA-N	189.218	1.551	0	50	ADAA	in-vitro
Cc1cc2ccccc2c[n+]1CCO	45068999	WYLIDNAQGODHOJ-UHFFFAOYSA-N	188.250	1.428	0	50	ADAA	
Nc1ccc2onc(O)c2c1	71245185	JHZLNIKHHDHXPQ-UHFFFAOYSA-N	150.137	1.116	0	50	ADAA	
CCOc1ccc2[nH]ncc2c1	74938215	BAAOULLTESKBQV-UHFFFAOYSA-N	162.192	1.962	0	50	ADAA	in-vitro
CO[C@@H]1[C@@H]2CC[C@@H]3[C@H]2[C@@H]31	101138121	FHIABXPXLBEDQS-FMDGEEDCSA-N	124.183	1.287	0	50	ADAA	
CC(=O)CC(=O)c1cc(F)ccc1O	104377776	CSXLYPSVPVEJEF-UHFFFAOYSA-N	196.177	1.693	0	50	ADAA	
O=C(CCl)[C@H]1C[C@@H]2C[C@@H]2C1	143683177	ANUJRFPRHIVQPH-KVSKUHBBSA-N	158.628	1.840	0	50	ADAA	
N[C@H]1CCC[C@H]1Nc1ccccc1	148119552	PXQWKOFRBURNCJ-WDEREUQCSA-N	176.263	1.978	0	50	ADAA	
N[C@@H](C1CCC1)[C@@H]1CCCO1	161381632	HQFXMIBPOZEPTP-IUCAKERBSA-N	155.241	1.293	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC12CCC(=O)CC2	169795896	HJCMVQHGSABCNW-VIFPVBQESA-N	196.246	1.699	0	50	ADAA	in-vitro
O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2	253615910	MFZJGMQSIBNILS-PTPBXQLCSA-N	176.259	1.825	0	50	ADAA	
C=CC(=O)NCCN1CCCC[C@@H]1C	1775952728	IGMWBYRIVXDOOK-JTQLQIEISA-N	196.294	1.163	0	50	ADAA	
CNC(=O)CC[C@@H]1C[C@@H](C)N(C)[C@@H]1C	1875321511	KZYFXLVPBSOYEJ-OPRDCNLKSA-N	198.310	1.241	0	50	ADAA	
Oc1cncc(Cl)c1	164486	TUIDQYRZDZRHPQ-UHFFFAOYSA-N	129.546	1.441	0	50	ADAA	in-vitro
Nc1nc(N)c2c(Cl)cccc2n1	344343	VEVDQDKAMWPQSF-UHFFFAOYSA-N	194.625	1.448	0	50	ADAA	biogenic,in-vitro
N[C@H]1CC(=O)c2sccc21	1650892	YQMHSDHUZPPMDS-YFKPBYRVSA-N	153.206	1.334	0	50	ADAA	
COc1ccc(CC(=O)O)cc1C	2168482	GYBWDAKGSPTODN-UHFFFAOYSA-N	180.203	1.631	0	50	ADAA	in-vitro
NC(=O)c1c(F)cccc1Cl	2516080	KLOZZZNFJYMTNE-UHFFFAOYSA-N	173.574	1.578	0	50	ADAA	in-vitro
c1cc2c(cc1[C@H]1CCCN1)OCO2	3732324	RFDZPAOUCULWED-SECBINFHSA-N	191.230	1.840	0	50	ADAA	
O=C(NC1CC1)c1cccc(F)c1	5671251	XJJUHXYBQZBFEW-UHFFFAOYSA-N	179.194	1.718	0	50	ADAA	
COc1cc(-c2ccc[nH]2)[nH]c1C=O	5998792	MQCYELLGZFKAFD-UHFFFAOYSA-N	190.202	1.831	0	50	ADAA	in-vitro
C[C@H](O)c1cccs1	6030436	WUNFIVTVJXZDDJ-YFKPBYRVSA-N	128.196	1.801	0	50	ADAA	in-vitro
O=C1CCOc2ccc(F)cc21	11525753	SWBBIJZMIGAZHW-UHFFFAOYSA-N	166.151	1.791	0	50	ADAA	in-vitro
C[C@@]1(c2ccccc2)COCCN1	11803843	GDEYAVDCDVVKJC-NSHDSACASA-N	177.247	1.522	0	50	ADAA	in-vitro
Cc1nc2c(s1)CNCC2	11850542	KGBINGMJYXILDP-UHFFFAOYSA-N	154.238	1.097	0	50	ADAA	in-vitro
Cc1ccccc1-c1cc(N)n(C)n1	11851206	CEOIFZZTYWRZLD-UHFFFAOYSA-N	187.246	1.978	0	50	ADAA	in-vitro
CCOC(=O)CN1[C@@H](C)CCC[C@@H]1C	14194253	JYBUIEFDKQAFSU-UWVGGRQHSA-N	199.294	1.812	0	50	ADAA	
CN(C)c1ccc2nc(N)sc2c1	20133693	DCUFLOLNQPJBDW-UHFFFAOYSA-N	193.275	1.945	0	50	ADAA	in-vitro
NCc1cccc(N2CCOC2=O)c1	20213261	CSHIRRDTCOQWTI-UHFFFAOYSA-N	192.218	1.102	0	50	ADAA	in-vitro
Brc1cnc2cccnn12	22115773	KJQVHOFAWISYDO-UHFFFAOYSA-N	198.023	1.492	0	50	ADAA	in-vitro
CCCc1ccc2c(c1)C(=O)C(=O)N2	22219983	FBYONXZHXASRNB-UHFFFAOYSA-N	189.214	1.774	0	50	ADAA	in-vitro
O=C(O)c1cnc2cccnc2c1	26420127	BWIFRKKQXKCKQQ-UHFFFAOYSA-N	174.159	1.328	0	50	ADAA	in-vitro
COC(=O)c1c[nH]c2ncccc12	37593646	XYRUNIAHPKBUJT-UHFFFAOYSA-N	176.175	1.350	0	50	ADAA	in-vitro
Cn1nccc1Br	39088886	TZARUEALSRVVHC-UHFFFAOYSA-N	161.002	1.183	0	50	ADAA	in-vitro
CC[C@H](C)NCCN[C@H](C)CC	39712266	MLUUZUJIIRYWBJ-AOOOYVTPSA-N	172.316	1.763	0	50	ADAA	
NCCC1CCC1	44371600	MGAPESYORZVKQD-UHFFFAOYSA-N	99.177	1.135	0	50	ADAA	in-vitro
Cc1cnn(-c2ccc(N)nc2C)c1	65409610	AXIYHWFRDFAMKW-UHFFFAOYSA-N	188.234	1.466	0	50	ADAA	
CN[C@H](C)[C@H](O)c1ccc(C)cc1	71497924	DUESQFQLBNOCIT-KOLCDFICSA-N	179.263	1.636	0	50	ADAA	in-vitro
COc1cccc2cnc(N)nc12	72187465	HZZMAAQLRLRCAG-UHFFFAOYSA-N	175.191	1.221	0	50	ADAA	in-vitro
O=C(O)c1ccc(C(F)(F)F)[nH]1	82397621	WYSJKCJUZUYPGO-UHFFFAOYSA-N	179.097	1.732	0	50	ADAA	in-vitro
COC(=O)c1ccc(C)c(NN)c1	97757382	FUZLJVNOIQNBML-UHFFFAOYSA-N	180.207	1.067	0	50	ADAA	
O=C1CCC[C@H]2CC[C@H]1O2	101008367	ICGPXFYZBUHKGI-POYBYMJQSA-N	140.182	1.287	0	50	ADAA	
O=C(Nc1ccccc1F)[C@H]1CCN1	143407647	FUMVLSYVKCPVMC-SECBINFHSA-N	194.209	1.126	0	50	ADAA	
Cc1cc(F)cc(F)c1N	165010252	YOUATWOIMFYCAR-UHFFFAOYSA-N	143.136	1.855	0	50	ADAA	
OCC(F)=C1CCC1	196503795	ADPFDKZICUCPOU-UHFFFAOYSA-N	116.135	1.386	0	50	ADAA	
CC(C)[C@H]1CNC(=O)[C@@H]1C	220101756	LCKHPPVHKXVSQY-RNFRBKRXSA-N	141.214	1.025	0	50	ADAA	
O=C(O)Cc1cc(C2CC2)ccn1	238621047	DMIJRXWZIREWQW-UHFFFAOYSA-N	177.203	1.586	0	50	ADAA	
Oc1ccnc(F)c1C(F)(F)F	238728676	JETWAIGEGHLJRB-UHFFFAOYSA-N	181.088	1.945	0	50	ADAA	
NCCN1C[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1	256047898	PFQABNXNXHQRIS-FIQHERPVSA-N	192.306	1.089	0	50	ADAA	
Nc1oncc1C1CCC1	257824254	GCPBMEIUCGFANJ-UHFFFAOYSA-N	138.170	1.524	0	50	ADAA	
FC(F)(F)[C@]12CCC[C@H]1CNC2	307044322	UAEDCNSUHWNQRT-BQBZGAKWSA-N	179.185	1.938	0	50	ADAA	
CC[C@@H](C)C(=O)c1ncc(CO)s1	757122007	DDEMOFKKMBSYOW-ZCFIWIBFSA-N	199.275	1.864	0	50	ADAA	
CC1CCC([C@@H](N)C(C)(C)O)CC1	958528891	XVZWFQBCUSNEHR-UDNWOFFPSA-N	185.311	1.911	0	50	ADAA	
C1=C[C@]2(CCCNCC2)OC1	1772716033	JKCMFWXVJLLAJU-VIFPVBQESA-N	153.225	1.085	0	50	ADAA	
Cc1c[nH]nc1-c1noc(C2CC2)n1	2325774542	ZSMYGIJHFJHNFN-UHFFFAOYSA-N	190.206	1.646	0	50	ADAA	
Cn1ccnc1[C@@H](O)c1ccccc1	45842	YJZWZSIAWLAIRO-JTQLQIEISA-N	188.230	1.502	0	50	ADAA	in-vitro
N=C(N)c1ccc(C(F)(F)F)cc1	118910	XFLGYXVBXUAGQV-UHFFFAOYSA-N	188.152	1.989	0	50	ADAA	in-vitro
Cc1cc(N(C)C)cc(C)[n+]1[O-]	446408	DTQNFXAUQKZMPR-UHFFFAOYSA-N	166.224	1.003	0	50	ADAA	
N[C@H](CCC(=O)O)c1ccccc1	517665	QCHLDIVWWGHNQB-SECBINFHSA-N	179.219	1.551	0	50	ADAA	biogenic
C/C=C/CC	1586299	QMMOXUPEWRXHJS-HWKANZROSA-N	70.135	1.973	0	50	ADAA	
O=C(O)[C@@]1(Cl)C[C@H]2C=C[C@@H]1C2	1664365	BVPVSEUOWYGHBO-SHYZEUOFSA-N	172.611	1.645	0	50	ADAA	
COC(=O)[C@@H]1O[C@@H]1c1ccccc1	1684700	HAFFKTJSQPQAPC-RKDXNWHRSA-N	178.187	1.300	0	50	ADAA	in-vitro
CC(=O)[C@](C)(O)CC(C)C	1733763	BVYUAISSKQVRJV-MRVPVSSYSA-N	144.214	1.373	0	50	ADAA	
CC1OC(C)OC(C)OC(C)O1	1851028	GKKDCARASOJPNG-UHFFFAOYSA-N	176.212	1.450	0	50	ADAA	in-vitro
NCCc1nc(-c2ccccc2)no1	3882682	FDRQQRWVLQQGBK-UHFFFAOYSA-N	189.218	1.238	0	50	ADAA	in-vitro
CC(=O)c1c(C(F)(F)F)n[nH]c1C	4955344	ZIEZFONSWLOQBN-UHFFFAOYSA-N	192.140	1.940	0	50	ADAA	
Cc1cc(=O)[nH]c(-c2ccccn2)n1	8648837	DQUCWFVHSABFCW-UHFFFAOYSA-N	187.202	1.140	0	50	ADAA	in-vitro
COc1ccc(C2(N)CC2)cc1	11833572	ANCAJMAPVNINSB-UHFFFAOYSA-N	163.220	1.643	0	50	ADAA	in-vitro
Cc1nccn1-c1ccc(N)cc1F	12395403	FHACCHDMXPSXTB-UHFFFAOYSA-N	191.209	1.902	0	50	ADAA	in-vitro
COC(=O)c1cccc2c1CCNC2	16082961	WVVZSRPWKJIQPT-UHFFFAOYSA-N	191.230	1.119	0	50	ADAA	in-vitro
CCCS(=O)(=O)c1ccc(N)cc1	19473418	UPYAKDAOBGDGJU-UHFFFAOYSA-N	199.275	1.453	0	50	ADAA	in-vitro
Nc1cnc(Cl)c(C(=O)O)c1	20357756	ZZLGRVWAJFJQQK-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	in-vitro
Fc1c[nH]c2ncccc12	26050452	PASBFEOKJALVMO-UHFFFAOYSA-N	136.129	1.702	0	50	ADAA	in-vitro
O[C@@H]1CCC=C1Br	32302968	HVTLYEBHUKZJCL-RXMQYKEDSA-N	163.014	1.420	0	50	ADAA	
CCOC(=O)Cc1ccc(F)cc1	33505642	VMWJHHAOVXQCLE-UHFFFAOYSA-N	182.194	1.931	0	50	ADAA	in-vitro
CCOC(=O)c1cccc2cncn12	39255884	ZHDWLOWRAYJJMT-UHFFFAOYSA-N	190.202	1.511	0	50	ADAA	
Oc1ccnc2nc(Cl)ccc12	71256914	QSABLAUDROJKSH-UHFFFAOYSA-N	180.594	1.989	0	50	ADAA	
COC(=O)Cc1ccc(C)c(F)c1	85224601	ISUNYZAHRLYMEU-UHFFFAOYSA-N	182.194	1.850	0	50	ADAA	
CN1CCC2(CC1)CC(=O)C2	146531066	NYEIFMSZSIMUAX-UHFFFAOYSA-N	153.225	1.061	0	50	ADAA	
CCCCn1cnc2[nH]ccc2c1=O	336229371	JGDDLNWNTADSMI-UHFFFAOYSA-N	191.234	1.525	0	50	ADAA	
Cc1c(N)cnn1C1CC1	606244866	RCJRGNPKJSXERL-UHFFFAOYSA-N	137.186	1.109	0	50	ADAA	
C=CC(=O)Nc1nc(COC)cs1	848979279	SJQXXYVYDGRHTH-UHFFFAOYSA-N	198.247	1.414	0	50	ADAA	
C=CC(=O)N1[C@@H](C)CN(CC)C[C@H]1C	952878527	AGYFHGNNPHHWHR-AOOOYVTPSA-N	196.294	1.114	0	50	ADAA	
NC[C@H]1CCC2(CC2)C1	1857779160	WJQDBMODETUVNW-ZETCQYMHSA-N	125.215	1.525	0	50	ADAA	
CN(C)/C=C1/C(=O)Nc2ccccc21	140040	GRHZRAGCCPFBLA-VQHVLOKHSA-N	188.230	1.541	0	50	ADAA	
CCOC(=O)Cc1ccc(O)cc1	161638	HYUPPKVFCGIMDB-UHFFFAOYSA-N	180.203	1.498	0	50	ADAA	in-vitro
C[C@@H]1CCO[C@@H](C)O1	393648	VREPYGYMOSZTKJ-PHDIDXHHSA-N	116.160	1.158	0	50	ADAA	in-vitro
CNC(=O)c1ccc(SC)cc1	399050	UTWKXHLTRDUFAC-UHFFFAOYSA-N	181.260	1.768	0	50	ADAA	
N[C@H](CO)Cc1c[nH]c2ccccc12	403176	UDQCRUSSQAXPJY-VIFPVBQESA-N	190.246	1.030	0	50	ADAA	in-vivo
Cc1cc(O)cc(O)c1C=O	1698463	LJFQTUKKYWDRAT-UHFFFAOYSA-N	152.149	1.219	0	50	ADAA	in-vitro
C[C@H](C(N)=O)c1ccccc1	1712735	DOZZSWAOPDYVLH-ZETCQYMHSA-N	149.193	1.275	0	50	ADAA	
O=C1CCC[C@@H]2C[C@@H]12	1722320	CINFRRXNDRBHMD-PHDIDXHHSA-N	110.156	1.376	0	50	ADAA	in-vitro
COC(=O)[C@]1(C)CC1(Cl)Cl	1995306	JGCAZFUFORGMFB-YFKPBYRVSA-N	183.034	1.743	0	50	ADAA	
Ic1cn[nH]c1	2046962	LLNQWPTUJJYTTE-UHFFFAOYSA-N	193.975	1.014	0	50	ADAA	in-vivo
Cc1cccc2sc(=O)[nH]c12	2513818	MAIYZXCYLAJOFK-UHFFFAOYSA-N	165.217	1.898	0	50	ADAA	in-vitro
COc1cccc(F)c1OC	2524832	MNBADDMXGOBTIC-UHFFFAOYSA-N	156.156	1.843	0	50	ADAA	in-vitro
COCCCNCc1ccccc1	2555530	KMHCMZJAEZLRSB-UHFFFAOYSA-N	179.263	1.813	0	50	ADAA	in-vitro
COc1cc(C=O)ccc1O	2567933	MWOOGOJBHIARFG-UHFFFAOYSA-N	152.149	1.213	0	50	ADAA	endogenous,in-man
CCN(CC)C(=O)C1CC1	3096024	VZLNARVNYHVMHK-UHFFFAOYSA-N	141.214	1.265	0	50	ADAA	
c1ccc(COC2CCNCC2)cc1	4503341	ILJHWVWEYBJDDM-UHFFFAOYSA-N	191.274	1.955	0	50	ADAA	in-vitro
C[C@H](O)c1ccccn1	5319867	PPHIIIRFJKDTLG-LURJTMIESA-N	123.155	1.135	0	50	ADAA	in-vitro
O=C(O)C1=NN=C(c2cccs2)C1	6667088	MHFAEIHUZNEIFF-UHFFFAOYSA-N	194.215	1.382	0	50	ADAA	
O=C(O)c1cc(C2CC2)no1	12958127	IMFLJHJZORXYNB-UHFFFAOYSA-N	153.137	1.250	0	50	ADAA	in-vitro
O[C@H]1CCCCCC[C@H]1O	16137972	HUSOFJYAGDTKSK-OCAPTIKFSA-N	144.214	1.062	0	50	ADAA	
O=Cc1cc(F)ccc1-n1cccn1	19089519	CCXPRNAFNCMOAY-UHFFFAOYSA-N	190.177	1.824	0	50	ADAA	in-vitro
Cc1[nH]c2c(c1C(=O)O)C(=O)CCC2	22127059	YQLHXRVURXSSNP-UHFFFAOYSA-N	193.202	1.540	0	50	ADAA	in-vitro
c1coc(CN2CCOCC2)c1	23550022	WIRPOZXJJTYZDN-UHFFFAOYSA-N	167.208	1.112	0	50	ADAA	
Nc1nnc(NC2CCCCC2)[nH]1	34317370	SXFVDYFLFNDXKC-UHFFFAOYSA-N	181.243	1.132	0	50	ADAA	
Clc1cnncc1Cl	39088387	IOSUEOLOSZOHDE-UHFFFAOYSA-N	148.980	1.783	0	50	ADAA	in-vitro
CC1(C)C=CCCC1=O	39234621	MKGVRGQKPDSNPF-UHFFFAOYSA-N	124.183	1.932	0	50	ADAA	
C/C=C/C=C\[C@@H](C)O	43762117	HOYTUZSQPWVIAK-FRXMCEDWSA-N	112.172	1.500	0	50	ADAA	
O=C(O)c1nccc2cc[nH]c12	44713206	XTSUZZHBANMMDD-UHFFFAOYSA-N	162.148	1.261	0	50	ADAA	in-vitro
CC(C)N1CCC([C@H](C)C(=O)O)CC1	86717424	GXNWFQZIAFLAQN-VIFPVBQESA-N	199.294	1.828	0	50	ADAA	
CC(C)c1c[nH]c(=O)c(C(=O)O)c1	132383359	XEBPJCUKOMQNDI-UHFFFAOYSA-N	181.191	1.197	0	50	ADAA	
C[C@]1(c2cccc(Cl)n2)CO1	138449423	ITZGJVPDGBPZBS-MRVPVSSYSA-N	169.611	1.980	0	50	ADAA	
CC(=O)c1cc(N)cnc1C	200211391	GNERKKRPIXXQDF-UHFFFAOYSA-N	150.181	1.175	0	50	ADAA	in-vitro
CCOC(=O)[C@@H]1CC[C@@H](C(=O)O)C1	221313563	MWJPBFXDEUIWAA-RNFRBKRXSA-N	186.207	1.050	0	50	ADAA	
COc1cc2c(=O)[nH]ccc2cc1C	238400863	WOVMHEWMDTXUNK-UHFFFAOYSA-N	189.214	1.845	0	50	ADAA	
COC1=N[C@@H]2C=C[C@]34C=CC=C[C@]23[C@@H]14	247827307	GHEVKTRIJJZXFL-LLHIFLOGSA-N	185.226	1.712	0	50	ADAA	
F[C@H]1CC[C@@H](Nc2cnccn2)C1	306177771	OQWJXMHJRVYJOX-JGVFFNPUSA-N	181.214	1.779	0	50	ADAA	
Cn1ccc(-c2c[nH]c3cnccc23)n1	1245394742	LNSMNOXRMNMYKE-UHFFFAOYSA-N	198.229	1.963	0	50	ADAA	
C[C@]1(F)CC[C@@H](N)CC1	1775955770	GNPUYHNMNBNNQY-KNVOCYPGSA-N	131.194	1.616	0	50	ADAA	
Cc1ccc(C=O)s1	152265	VAUMDUIUEPIGHM-UHFFFAOYSA-N	126.180	1.869	0	50	ADAA	endogenous,in-man
O=C(O)c1sccc1F	334390	WPHRBUAOSDHRDS-UHFFFAOYSA-N	146.142	1.585	0	50	ADAA	in-vitro
Nc1nnc2cc(Cl)ccc2n1	1683312	KTIMFFFWQOYBMI-UHFFFAOYSA-N	180.598	1.260	0	50	ADAA	
CC(=O)c1c(C)cc(O)cc1O	1713872	GQXZUABNLSWQJA-UHFFFAOYSA-N	166.176	1.609	0	50	ADAA	biogenic,in-vitro
CCc1ccc(CN)cc1	2380361	DGAGEFUEKIORSQ-UHFFFAOYSA-N	135.210	1.708	0	50	ADAA	in-vitro
CN[C@H](C)c1ccccc1	2507436	RCSSHZGQHHEHPZ-MRVPVSSYSA-N	135.210	1.967	0	50	ADAA	in-vitro
OCC(F)(F)C(F)(F)C(F)F	2565728	FCEUVAQYYKMPRC-UHFFFAOYSA-N	182.063	1.514	0	50	ADAA	in-vitro
COc1cccc2c(C=O)c[nH]c12	2582759	ATFRUNSOMCCJDJ-UHFFFAOYSA-N	175.187	1.989	0	50	ADAA	in-vitro
CCOC(=O)[C@H](C)n1cc(C)cn1	2732133	CWAYDMJIOQEYTB-QMMMGPOBSA-N	182.223	1.316	0	50	ADAA	
Nc1cc(C(=O)O)c2ccccc2n1	3883026	CZCNNACKTTUWQA-UHFFFAOYSA-N	188.186	1.515	0	50	ADAA	in-vitro
COC1=NCCCC1	4269306	YNTUHDRALXNDEQ-UHFFFAOYSA-N	113.160	1.215	0	50	ADAA	in-vitro
COc1ccc(N=S=O)cc1	4886887	HFPOUXUCWPUERC-UHFFFAOYSA-N	169.205	1.723	0	50	ADAA	
NCCCCc1nc2ccccc2[nH]1	5023219	GFIQENBZTGDRFF-UHFFFAOYSA-N	189.262	1.844	0	50	ADAA	in-vitro
CN(C)CCOc1ccccc1N	6678078	OHDPNHWSANKRNF-UHFFFAOYSA-N	180.251	1.209	0	50	ADAA	in-vitro
CC(C)NC(=O)c1ccc(N)cc1	12138676	MTCRMEXPYUBMTJ-UHFFFAOYSA-N	178.235	1.407	0	50	ADAA	in-vitro
O=C1Cc2nc(Cl)ccc2N1	14984295	WYUIPMUZDFHKMP-UHFFFAOYSA-N	168.583	1.230	0	50	ADAA	
S=C1N[C@H](Cc2ccccc2)CO1	15021168	WJSUXYCBZFLXIK-SECBINFHSA-N	193.271	1.502	0	50	ADAA	
CNCCc1scnc1C	19093481	QUGIPZIKYUZUKS-UHFFFAOYSA-N	156.254	1.213	0	50	ADAA	
C[C@H]1CC[C@H](N(C)CCN(C)C)C1	19642237	DLTSRPPQOXORJH-QWRGUYRKSA-N	184.327	1.668	0	50	ADAA	
Fc1cccc(-c2nnc(S)[nH]2)c1	20158932	AEONTSBVCLDDLE-UHFFFAOYSA-N	195.222	1.900	0	50	ADAA	
C[C@@H](N)C1CCC1	20444019	GDGHPMLCHFTAIY-RXMQYKEDSA-N	99.177	1.134	0	50	ADAA	in-vitro
COc1cnc(Cl)c(C(=O)O)c1	39316981	AJKXOHPNDQHYDM-UHFFFAOYSA-N	187.582	1.442	0	50	ADAA	in-vitro
COC(=O)[C@@H](N)CC1CCCCC1	52521506	XPEUJVMSARYTLS-VIFPVBQESA-N	185.267	1.457	0	50	ADAA	in-vitro
O=C(O)[C@@H]1COc2ccccc21	68585096	RBIFJUFOAYMXFE-SSDOTTSWSA-N	164.160	1.247	0	50	ADAA	in-vitro
C[C@@H]1NC(=O)C[C@@H]1c1ccccc1	71773664	ZIZRQVWVGIHEIC-WPRPVWTQSA-N	175.231	1.679	0	50	ADAA	
Nc1cc(Cl)c(C(=O)O)cn1	95642401	OXBLGNNZCHCRLC-UHFFFAOYSA-N	172.571	1.015	0	50	ADAA	
Cc1nc2cccnn2c1Cl	141888464	NRHBPALXJRBGLQ-UHFFFAOYSA-N	167.599	1.691	0	50	ADAA	
O=C(O)C12CCC(CC1)OC2	585669966	GMJTZQUTKHEYDW-UHFFFAOYSA-N	156.181	1.030	0	50	ADAA	
Cn1cnc2c1CC[C@@H]1NCCC[C@@H]21	950757338	VKIHBEYKTJGOKH-BDAKNGLRSA-N	191.278	1.202	0	50	ADAA	
COC(=O)C1CC2(CCC(N)CC2)C1	1857782114	PAACCDMXTKUIHH-UHFFFAOYSA-N	197.278	1.457	0	50	ADAA	
Cc1cc(N)cc(C)c1CN	1857783971	XEHLWVMZYZOVHK-UHFFFAOYSA-N	150.225	1.344	0	50	ADAA